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 3gxt_1_B DATA FIRST_RESID 32 DATA SEQUENCE LDNGLARTPT MGWLHWERFM cNLDcQEEPD ScISEKLFME MAELMVSEGW DATA SEQUENCE KDAGYEYLCI DDcWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL DATA SEQUENCE GIYADVGNKT cAGFPGSFGY YDIDAQTFAD WGVDLLKFDG cYCDSLENLA DATA SEQUENCE DGYKHMSLAL NRTGRSIVYS cEWPLYMWPF QKPNYTEIRQ YcNHWRNFAD DATA SEQUENCE IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG NFGLSWNQQV DATA SEQUENCE TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL DATA SEQUENCE RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVAcNPA DATA SEQUENCE cFITQLLPVK RKLGFYEWTS RLRSHINPTG TVLLQLENTM Q 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.872 176.870 0.003 0.000 1.165 32 L CA 0.000 54.864 54.840 0.041 0.000 0.813 32 L CB 0.000 42.126 42.059 0.112 0.000 0.961 33 D N 2.593 122.975 120.400 -0.029 0.000 2.736 33 D HA 0.107 4.747 4.640 0.000 0.000 0.228 33 D C 0.768 177.058 176.300 -0.016 0.000 1.077 33 D CA 0.663 54.645 54.000 -0.029 0.000 1.096 33 D CB 0.177 40.949 40.800 -0.047 0.000 1.138 33 D HN 0.579 nan 8.370 nan 0.000 0.461 34 N N 0.482 119.185 118.700 0.006 0.000 2.177 34 N HA 0.129 4.869 4.740 0.000 0.000 0.218 34 N C 1.381 176.909 175.510 0.031 0.000 1.182 34 N CA 0.263 53.322 53.050 0.015 0.000 0.882 34 N CB 0.400 38.901 38.487 0.024 0.000 1.052 34 N HN 0.199 nan 8.380 nan 0.000 0.519 35 G N 0.118 108.938 108.800 0.033 0.000 2.234 35 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 35 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 35 G C -0.330 174.615 174.900 0.075 0.000 0.987 35 G CA 0.595 45.724 45.100 0.047 0.000 0.625 35 G HN 0.337 nan 8.290 nan 0.000 0.532 36 L N -0.514 120.761 121.223 0.087 0.000 2.334 36 L HA 0.682 5.023 4.340 0.000 0.000 0.270 36 L C 1.445 178.411 176.870 0.160 0.000 1.018 36 L CA -0.470 54.445 54.840 0.126 0.000 0.811 36 L CB 1.710 43.841 42.059 0.121 0.000 1.271 36 L HN 1.241 nan 8.230 nan 0.000 0.443 37 A N 1.267 124.221 122.820 0.223 0.000 2.610 37 A HA -0.180 4.140 4.320 0.000 0.000 0.299 37 A C 1.600 179.437 177.584 0.420 0.000 1.487 37 A CA 0.520 52.777 52.037 0.366 0.000 0.743 37 A CB -1.181 18.084 19.000 0.441 0.000 1.070 37 A HN 0.805 nan 8.150 nan 0.000 0.439 38 R N -0.115 120.558 120.500 0.290 0.000 2.092 38 R HA -0.052 4.288 4.340 0.000 0.000 0.231 38 R C 1.415 177.968 176.300 0.422 0.000 1.119 38 R CA 1.755 58.016 56.100 0.269 0.000 0.970 38 R CB -0.513 29.885 30.300 0.162 0.000 0.864 38 R HN 1.146 nan 8.270 nan 0.000 0.440 39 T N -1.089 113.663 114.554 0.329 0.000 2.940 39 T HA 0.450 4.801 4.350 0.000 0.000 0.288 39 T C -2.772 171.893 174.700 -0.059 0.000 1.045 39 T CA -2.314 59.886 62.100 0.167 0.000 1.018 39 T CB 2.692 71.553 68.868 -0.011 0.000 1.151 39 T HN -0.137 nan 8.240 nan 0.000 0.529 40 P HA 0.156 nan 4.420 nan 0.000 0.271 40 P C -0.113 176.936 177.300 -0.418 0.000 1.220 40 P CA -0.064 62.433 63.100 -1.006 0.000 0.768 40 P CB -0.053 30.903 31.700 -1.239 0.000 0.848 41 T N 4.856 119.269 114.554 -0.236 0.000 2.933 41 T HA 0.128 4.478 4.350 0.000 0.000 0.306 41 T C 0.661 175.110 174.700 -0.417 0.000 1.045 41 T CA 0.487 62.492 62.100 -0.160 0.000 1.143 41 T CB -0.244 68.599 68.868 -0.041 0.000 1.003 41 T HN 0.354 nan 8.240 nan 0.000 0.540 42 M N 2.229 121.714 119.600 -0.192 0.000 2.465 42 M HA 0.674 5.154 4.480 0.000 0.000 0.316 42 M C 0.604 177.025 176.300 0.201 0.000 1.121 42 M CA -0.520 54.659 55.300 -0.201 0.000 0.934 42 M CB 2.570 34.992 32.600 -0.297 0.000 1.692 42 M HN 0.906 nan 8.290 nan 0.000 0.444 43 G N 1.096 110.156 108.800 0.432 0.000 2.360 43 G HA2 0.335 4.295 3.960 0.000 0.000 0.276 43 G HA3 0.335 4.295 3.960 0.000 0.000 0.276 43 G C -2.945 172.499 174.900 0.907 0.000 1.256 43 G CA -0.797 44.773 45.100 0.783 0.000 0.890 43 G HN 0.820 nan 8.290 nan 0.000 0.486 44 W N -0.260 121.378 121.300 0.563 0.000 3.107 44 W HA 0.811 5.471 4.660 0.000 0.000 0.331 44 W C -1.894 174.734 176.519 0.183 0.000 1.204 44 W CA -0.986 56.535 57.345 0.293 0.000 1.184 44 W CB 1.702 31.196 29.460 0.057 0.000 1.421 44 W HN 0.554 nan 8.180 nan 0.000 0.544 45 L N 5.029 126.041 121.223 -0.351 0.000 2.505 45 L HA 0.149 4.489 4.340 0.000 0.000 0.266 45 L C 0.781 177.188 176.870 -0.772 0.000 0.954 45 L CA -0.634 53.989 54.840 -0.361 0.000 0.852 45 L CB 1.865 43.746 42.059 -0.297 0.000 1.282 45 L HN 0.961 nan 8.230 nan 0.000 0.403 46 H N 2.651 121.533 119.070 -0.314 0.000 2.491 46 H HA -0.166 4.390 4.556 0.000 0.000 0.290 46 H C 1.544 176.901 175.328 0.048 0.000 1.050 46 H CA 1.466 57.383 56.048 -0.217 0.000 1.309 46 H CB -0.074 29.801 29.762 0.187 0.000 1.392 46 H HN 0.706 nan 8.280 nan 0.000 0.554 47 W N 1.973 123.203 121.300 -0.116 0.000 2.329 47 W HA -0.192 4.468 4.660 0.000 0.000 0.324 47 W C 2.126 178.720 176.519 0.124 0.000 1.222 47 W CA 2.003 59.391 57.345 0.072 0.000 1.270 47 W CB -0.127 29.285 29.460 -0.080 0.000 1.167 47 W HN 0.384 nan 8.180 nan 0.000 0.467 48 E N 1.032 121.281 120.200 0.081 0.000 2.110 48 E HA -0.263 4.087 4.350 0.000 0.000 0.193 48 E C 2.116 178.632 176.600 -0.140 0.000 0.988 48 E CA 1.592 57.957 56.400 -0.058 0.000 0.804 48 E CB -0.292 29.430 29.700 0.036 0.000 0.745 48 E HN 0.167 nan 8.360 nan 0.000 0.458 49 R N -0.759 119.700 120.500 -0.069 0.000 2.080 49 R HA 0.024 4.364 4.340 0.000 0.000 0.222 49 R C 1.944 178.051 176.300 -0.321 0.000 1.107 49 R CA 1.333 57.334 56.100 -0.165 0.000 0.980 49 R CB -0.570 29.644 30.300 -0.143 0.000 0.879 49 R HN 0.165 nan 8.270 nan 0.000 0.439 50 F N 0.227 120.111 119.950 -0.109 0.000 2.721 50 F HA 0.311 4.838 4.527 0.000 0.000 0.301 50 F C 0.958 176.602 175.800 -0.261 0.000 1.096 50 F CA -0.337 57.583 58.000 -0.134 0.000 1.308 50 F CB 0.051 38.988 39.000 -0.105 0.000 1.086 50 F HN -0.134 nan 8.300 nan 0.000 0.587 51 M N -0.718 118.684 119.600 -0.330 0.000 7.319 51 M HA -0.425 4.055 4.480 0.000 0.000 0.077 51 M C 0.790 176.840 176.300 -0.417 0.000 0.480 51 M CA 1.367 56.113 55.300 -0.922 0.000 1.311 51 M CB -1.371 30.759 32.600 -0.782 0.000 0.421 51 M HN 0.223 nan 8.290 nan 0.000 0.156 52 c N 2.408 120.833 118.600 -0.293 0.000 2.339 52 c HA 0.281 4.851 4.570 0.000 0.000 0.361 52 c C 0.407 174.536 174.090 0.065 0.000 1.378 52 c CA -0.524 55.859 56.329 0.091 0.000 1.763 52 c CB -2.255 40.435 42.510 0.300 0.000 2.632 52 c HN 0.528 nan 8.230 nan 0.000 0.576 53 N N 1.312 120.012 118.700 0.001 0.000 2.399 53 N HA 0.186 4.926 4.740 0.000 0.000 0.259 53 N C 0.170 175.706 175.510 0.043 0.000 1.160 53 N CA -0.006 53.051 53.050 0.012 0.000 0.946 53 N CB 0.526 39.004 38.487 -0.015 0.000 1.156 53 N HN 0.450 nan 8.380 nan 0.000 0.489 54 L N 1.629 122.891 121.223 0.065 0.000 2.857 54 L HA 0.377 4.717 4.340 0.000 0.000 0.249 54 L C 0.233 177.130 176.870 0.046 0.000 1.172 54 L CA -0.317 54.568 54.840 0.074 0.000 0.980 54 L CB -0.407 41.730 42.059 0.131 0.000 1.299 54 L HN 0.385 nan 8.230 nan 0.000 0.535 55 D N -0.944 119.472 120.400 0.027 0.000 2.479 55 D HA 0.194 4.834 4.640 0.000 0.000 0.218 55 D C 0.836 177.137 176.300 0.000 0.000 1.131 55 D CA -0.024 53.984 54.000 0.014 0.000 0.916 55 D CB 0.734 41.538 40.800 0.007 0.000 1.022 55 D HN 0.163 nan 8.370 nan 0.000 0.515 56 c N 2.781 121.379 118.600 -0.004 0.000 2.514 56 c HA 0.027 4.597 4.570 0.000 0.000 0.271 56 c C 2.203 176.282 174.090 -0.017 0.000 1.399 56 c CA -0.168 56.150 56.329 -0.018 0.000 1.765 56 c CB -0.619 41.872 42.510 -0.031 0.000 1.893 56 c HN 0.691 nan 8.230 nan 0.000 0.531 57 Q N 1.481 121.275 119.800 -0.011 0.000 1.993 57 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 57 Q C 2.110 178.103 176.000 -0.012 0.000 0.984 57 Q CA 1.842 57.638 55.803 -0.011 0.000 0.837 57 Q CB -0.044 28.690 28.738 -0.006 0.000 0.902 57 Q HN 0.573 nan 8.270 nan 0.000 0.423 58 E N -0.377 119.816 120.200 -0.012 0.000 2.364 58 E HA 0.038 4.388 4.350 0.000 0.000 0.196 58 E C -0.237 176.352 176.600 -0.017 0.000 0.990 58 E CA 0.297 56.688 56.400 -0.015 0.000 0.886 58 E CB 0.636 30.327 29.700 -0.015 0.000 0.866 58 E HN 0.300 nan 8.360 nan 0.000 0.493 59 E N 1.532 121.723 120.200 -0.016 0.000 3.037 59 E HA 0.155 4.505 4.350 0.000 0.000 0.220 59 E C -2.028 174.566 176.600 -0.009 0.000 1.142 59 E CA -1.570 54.821 56.400 -0.016 0.000 0.888 59 E CB 1.526 31.213 29.700 -0.022 0.000 1.329 59 E HN 0.047 nan 8.360 nan 0.000 0.409 60 P HA -0.052 nan 4.420 nan 0.000 0.218 60 P C 0.556 177.853 177.300 -0.004 0.000 1.152 60 P CA 0.688 63.779 63.100 -0.015 0.000 0.826 60 P CB 0.522 32.211 31.700 -0.017 0.000 0.790 61 D N -0.057 120.352 120.400 0.016 0.000 2.392 61 D HA -0.015 4.625 4.640 0.000 0.000 0.228 61 D C 0.909 177.273 176.300 0.107 0.000 1.003 61 D CA 0.954 54.984 54.000 0.050 0.000 0.917 61 D CB 0.043 40.880 40.800 0.060 0.000 0.890 61 D HN 0.330 nan 8.370 nan 0.000 0.532 62 S N -1.028 114.727 115.700 0.091 0.000 2.911 62 S HA 0.054 4.524 4.470 0.000 0.000 0.261 62 S C 0.777 175.459 174.600 0.138 0.000 1.021 62 S CA -0.714 57.611 58.200 0.209 0.000 1.222 62 S CB -0.948 62.321 63.200 0.115 0.000 1.171 62 S HN 0.311 nan 8.310 nan 0.000 0.669 63 c N 2.523 121.142 118.600 0.032 0.000 2.652 63 c HA 0.629 5.199 4.570 0.000 0.000 0.412 63 c C 0.857 174.909 174.090 -0.062 0.000 1.294 63 c CA -1.230 55.096 56.329 -0.006 0.000 2.127 63 c CB -0.879 41.619 42.510 -0.019 0.000 2.691 63 c HN 0.487 nan 8.230 nan 0.000 0.615 64 I N 4.783 125.322 120.570 -0.053 0.000 2.725 64 I HA 0.136 4.306 4.170 0.000 0.000 0.296 64 I C 0.899 176.946 176.117 -0.117 0.000 1.155 64 I CA 1.025 62.303 61.300 -0.036 0.000 1.450 64 I CB -1.811 36.260 38.000 0.118 0.000 1.478 64 I HN 0.944 nan 8.210 nan 0.000 0.642 65 S N 4.146 119.676 115.700 -0.282 0.000 2.600 65 S HA 0.407 4.877 4.470 0.000 0.000 0.300 65 S C 1.027 175.308 174.600 -0.531 0.000 1.087 65 S CA -0.833 57.038 58.200 -0.548 0.000 0.965 65 S CB 2.545 65.558 63.200 -0.311 0.000 1.089 65 S HN 0.625 nan 8.310 nan 0.000 0.496 66 E N 1.783 121.553 120.200 -0.716 0.000 2.070 66 E HA -0.287 4.063 4.350 0.000 0.000 0.197 66 E C 1.284 177.861 176.600 -0.039 0.000 1.004 66 E CA 1.306 57.625 56.400 -0.136 0.000 0.805 66 E CB -0.545 29.140 29.700 -0.025 0.000 0.744 66 E HN 0.707 nan 8.360 nan 0.000 0.451 67 K N 0.208 120.522 120.400 -0.142 0.000 2.228 67 K HA -0.183 4.137 4.320 0.000 0.000 0.205 67 K C 2.158 178.660 176.600 -0.164 0.000 1.045 67 K CA 1.358 57.561 56.287 -0.139 0.000 0.931 67 K CB -0.245 32.178 32.500 -0.127 0.000 0.727 67 K HN 0.120 nan 8.250 nan 0.000 0.458 68 L N 0.057 121.140 121.223 -0.234 0.000 2.005 68 L HA -0.119 4.221 4.340 0.000 0.000 0.207 68 L C 1.769 178.348 176.870 -0.484 0.000 1.072 68 L CA 1.720 56.309 54.840 -0.418 0.000 0.744 68 L CB -0.406 41.270 42.059 -0.638 0.000 0.895 68 L HN 0.039 nan 8.230 nan 0.000 0.433 69 F N -1.421 118.430 119.950 -0.166 0.000 2.206 69 F HA -0.140 4.387 4.527 0.000 0.000 0.298 69 F C 2.500 178.220 175.800 -0.134 0.000 1.090 69 F CA 1.051 58.960 58.000 -0.152 0.000 1.323 69 F CB -0.676 38.316 39.000 -0.015 0.000 1.028 69 F HN 0.014 nan 8.300 nan 0.000 0.492 70 M N -0.201 119.411 119.600 0.021 0.000 2.106 70 M HA -0.265 4.215 4.480 0.000 0.000 0.259 70 M C 2.269 178.551 176.300 -0.031 0.000 1.068 70 M CA 1.853 57.099 55.300 -0.090 0.000 1.100 70 M CB -0.414 32.029 32.600 -0.262 0.000 1.351 70 M HN 0.240 nan 8.290 nan 0.000 0.404 71 E N -0.428 119.707 120.200 -0.107 0.000 2.060 71 E HA -0.141 4.209 4.350 0.000 0.000 0.189 71 E C 2.018 178.521 176.600 -0.162 0.000 0.974 71 E CA 0.698 57.034 56.400 -0.107 0.000 0.808 71 E CB 0.216 29.845 29.700 -0.119 0.000 0.768 71 E HN 0.292 nan 8.360 nan 0.000 0.453 72 M N 0.781 120.192 119.600 -0.315 0.000 2.082 72 M HA -0.193 4.288 4.480 0.000 0.000 0.258 72 M C 2.344 178.468 176.300 -0.293 0.000 1.069 72 M CA 1.651 56.660 55.300 -0.483 0.000 1.102 72 M CB -1.468 30.507 32.600 -1.042 0.000 1.336 72 M HN 0.154 nan 8.290 nan 0.000 0.404 73 A N -0.309 122.428 122.820 -0.139 0.000 1.841 73 A HA -0.237 4.083 4.320 0.000 0.000 0.216 73 A C 2.115 179.706 177.584 0.013 0.000 1.199 73 A CA 2.150 54.177 52.037 -0.017 0.000 0.621 73 A CB -1.115 17.956 19.000 0.119 0.000 0.835 73 A HN 0.539 nan 8.150 nan 0.000 0.445 74 E N -1.058 119.182 120.200 0.068 0.000 2.200 74 E HA -0.287 4.063 4.350 0.000 0.000 0.211 74 E C 1.793 178.413 176.600 0.033 0.000 1.048 74 E CA 1.873 58.309 56.400 0.060 0.000 0.851 74 E CB -0.272 29.475 29.700 0.078 0.000 0.747 74 E HN 0.499 nan 8.360 nan 0.000 0.462 75 L N -0.543 120.686 121.223 0.011 0.000 2.034 75 L HA -0.134 4.206 4.340 0.000 0.000 0.203 75 L C 2.368 179.339 176.870 0.168 0.000 1.074 75 L CA 1.535 56.410 54.840 0.060 0.000 0.748 75 L CB -0.448 41.625 42.059 0.023 0.000 0.905 75 L HN 0.227 nan 8.230 nan 0.000 0.439 76 M N -1.392 118.299 119.600 0.152 0.000 2.146 76 M HA -0.339 4.142 4.480 0.000 0.000 0.251 76 M C 2.160 178.631 176.300 0.284 0.000 1.083 76 M CA 1.735 57.223 55.300 0.313 0.000 1.076 76 M CB -1.025 31.653 32.600 0.131 0.000 1.332 76 M HN 0.144 nan 8.290 nan 0.000 0.400 77 V N 0.375 120.374 119.914 0.141 0.000 2.237 77 V HA -0.247 3.873 4.120 0.000 0.000 0.245 77 V C 2.573 178.702 176.094 0.059 0.000 1.046 77 V CA 2.369 64.718 62.300 0.081 0.000 1.007 77 V CB -0.873 30.970 31.823 0.034 0.000 0.638 77 V HN 0.662 nan 8.190 nan 0.000 0.445 78 S N -0.744 114.988 115.700 0.054 0.000 2.461 78 S HA -0.066 4.405 4.470 0.000 0.000 0.228 78 S C 1.537 176.131 174.600 -0.010 0.000 1.005 78 S CA 0.791 59.002 58.200 0.019 0.000 0.942 78 S CB -0.197 63.015 63.200 0.020 0.000 0.776 78 S HN 0.584 nan 8.310 nan 0.000 0.514 79 E N 0.863 121.059 120.200 -0.006 0.000 2.474 79 E HA 0.260 4.610 4.350 0.000 0.000 0.195 79 E C 1.237 177.603 176.600 -0.391 0.000 1.039 79 E CA 0.466 56.778 56.400 -0.145 0.000 0.881 79 E CB 0.170 29.853 29.700 -0.029 0.000 0.970 79 E HN 0.687 nan 8.360 nan 0.000 0.486 80 G N 0.822 109.485 108.800 -0.228 0.000 2.141 80 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 80 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 80 G C 0.734 175.523 174.900 -0.185 0.000 0.982 80 G CA 0.317 45.294 45.100 -0.205 0.000 0.662 80 G HN 0.338 nan 8.290 nan 0.000 0.527 81 W N 0.304 121.656 121.300 0.088 0.000 2.374 81 W HA 0.109 4.769 4.660 0.000 0.000 0.288 81 W C 2.504 179.170 176.519 0.244 0.000 1.218 81 W CA 1.396 58.844 57.345 0.172 0.000 1.245 81 W CB -0.074 29.431 29.460 0.074 0.000 1.126 81 W HN 0.400 nan 8.180 nan 0.000 0.545 82 K N 0.844 121.428 120.400 0.307 0.000 1.980 82 K HA -0.176 4.144 4.320 0.000 0.000 0.208 82 K C 1.578 178.261 176.600 0.139 0.000 1.043 82 K CA 2.037 58.449 56.287 0.209 0.000 0.938 82 K CB -0.387 32.189 32.500 0.127 0.000 0.724 82 K HN -0.106 nan 8.250 nan 0.000 0.438 83 D N 0.890 121.339 120.400 0.082 0.000 2.170 83 D HA -0.247 4.393 4.640 0.000 0.000 0.193 83 D C 1.752 178.083 176.300 0.052 0.000 1.004 83 D CA 1.643 55.669 54.000 0.043 0.000 0.860 83 D CB -0.567 40.238 40.800 0.009 0.000 0.931 83 D HN 0.404 nan 8.370 nan 0.000 0.448 84 A N -0.265 122.613 122.820 0.097 0.000 1.948 84 A HA 0.151 4.471 4.320 0.000 0.000 0.220 84 A C 1.997 179.584 177.584 0.004 0.000 1.177 84 A CA 2.397 54.500 52.037 0.110 0.000 0.636 84 A CB -0.515 18.668 19.000 0.304 0.000 0.815 84 A HN 0.522 nan 8.150 nan 0.000 0.449 85 G N -3.738 105.077 108.800 0.026 0.000 2.147 85 G HA2 -0.110 3.850 3.960 0.000 0.000 0.128 85 G HA3 -0.110 3.850 3.960 0.000 0.000 0.128 85 G C -0.263 174.552 174.900 -0.142 0.000 1.026 85 G CA -0.160 44.893 45.100 -0.079 0.000 0.693 85 G HN 0.382 nan 8.290 nan 0.000 0.499 86 Y N 0.162 120.570 120.300 0.180 0.000 2.327 86 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 86 Y C 1.194 177.206 175.900 0.185 0.000 1.035 86 Y CA -0.059 58.167 58.100 0.211 0.000 1.165 86 Y CB 1.815 40.443 38.460 0.279 0.000 1.181 86 Y HN 0.199 nan 8.280 nan 0.000 0.494 87 E N 1.029 121.411 120.200 0.303 0.000 2.576 87 E HA 0.152 4.502 4.350 0.000 0.000 0.214 87 E C -1.319 175.284 176.600 0.005 0.000 0.859 87 E CA 0.163 56.615 56.400 0.087 0.000 1.399 87 E CB 0.302 29.968 29.700 -0.057 0.000 1.374 87 E HN 0.578 nan 8.360 nan 0.000 0.718 88 Y N 0.898 121.400 120.300 0.337 0.000 2.491 88 Y HA 0.385 4.935 4.550 0.000 0.000 0.334 88 Y C -0.570 175.566 175.900 0.394 0.000 0.969 88 Y CA -0.998 57.323 58.100 0.368 0.000 1.241 88 Y CB 1.065 39.812 38.460 0.478 0.000 1.105 88 Y HN 0.001 nan 8.280 nan 0.000 0.503 89 L N 4.628 126.080 121.223 0.383 0.000 2.407 89 L HA 0.298 4.638 4.340 0.000 0.000 0.282 89 L C -0.799 176.282 176.870 0.352 0.000 1.110 89 L CA 0.112 55.166 54.840 0.357 0.000 0.863 89 L CB -0.400 41.781 42.059 0.204 0.000 1.207 89 L HN 0.678 nan 8.230 nan 0.000 0.454 90 C N 6.234 125.797 119.300 0.438 0.000 2.281 90 C HA 0.471 4.931 4.460 0.000 0.000 0.323 90 C C 0.516 175.682 174.990 0.294 0.000 1.270 90 C CA -1.399 57.758 59.018 0.233 0.000 1.559 90 C CB -0.305 27.447 27.740 0.020 0.000 2.239 90 C HN 0.653 nan 8.230 nan 0.000 0.488 91 I N 3.276 123.873 120.570 0.045 0.000 2.692 91 I HA 0.096 4.266 4.170 0.000 0.000 0.284 91 I C 0.727 176.890 176.117 0.076 0.000 1.159 91 I CA 0.973 62.286 61.300 0.021 0.000 1.423 91 I CB 0.275 37.976 38.000 -0.498 0.000 1.380 91 I HN 0.676 nan 8.210 nan 0.000 0.580 92 D N 3.586 124.016 120.400 0.050 0.000 2.624 92 D HA 0.110 4.750 4.640 0.000 0.000 0.257 92 D C -0.629 175.712 176.300 0.068 0.000 1.167 92 D CA -0.489 53.430 54.000 -0.135 0.000 1.086 92 D CB 1.336 41.802 40.800 -0.557 0.000 1.210 92 D HN 0.447 nan 8.370 nan 0.000 0.631 93 D N -0.659 119.371 120.400 -0.616 0.000 2.443 93 D HA -0.051 4.589 4.640 0.000 0.000 0.234 93 D C -0.073 176.384 176.300 0.261 0.000 1.172 93 D CA 0.404 54.005 54.000 -0.664 0.000 0.878 93 D CB 0.146 40.331 40.800 -1.025 0.000 1.204 93 D HN 0.515 nan 8.370 nan 0.000 0.453 94 c N 2.982 121.671 118.600 0.149 0.000 4.674 94 c HA -0.098 4.472 4.570 0.000 0.000 0.304 94 c C 1.127 175.266 174.090 0.082 0.000 1.240 94 c CA 0.068 56.445 56.329 0.081 0.000 2.187 94 c CB -2.330 40.410 42.510 0.384 0.000 1.202 94 c HN 0.765 nan 8.230 nan 0.000 0.756 95 W N -2.362 118.873 121.300 -0.108 0.000 2.871 95 W HA 0.587 5.247 4.660 0.000 0.000 0.340 95 W C 0.325 176.669 176.519 -0.292 0.000 1.058 95 W CA -0.459 56.794 57.345 -0.154 0.000 1.633 95 W CB -0.601 28.679 29.460 -0.299 0.000 1.067 95 W HN 0.329 nan 8.180 nan 0.000 0.554 96 M N 2.215 121.180 119.600 -1.059 0.000 2.202 96 M HA 0.429 4.909 4.480 0.000 0.000 0.316 96 M C 0.649 176.660 176.300 -0.482 0.000 1.138 96 M CA 0.174 54.927 55.300 -0.911 0.000 1.151 96 M CB 1.059 33.137 32.600 -0.871 0.000 1.422 96 M HN 0.004 nan 8.290 nan 0.000 0.471 97 A N 2.458 125.139 122.820 -0.232 0.000 2.354 97 A HA 0.478 4.798 4.320 0.000 0.000 0.269 97 A C -1.730 175.859 177.584 0.008 0.000 1.109 97 A CA -1.443 50.549 52.037 -0.075 0.000 0.800 97 A CB -0.440 18.552 19.000 -0.013 0.000 1.045 97 A HN 0.707 nan 8.150 nan 0.000 0.489 98 P HA -0.275 nan 4.420 nan 0.000 0.232 98 P C 0.426 177.763 177.300 0.061 0.000 1.135 98 P CA 2.433 65.615 63.100 0.137 0.000 0.969 98 P CB 0.016 31.766 31.700 0.083 0.000 0.777 99 Q N -2.629 117.180 119.800 0.014 0.000 2.943 99 Q HA 0.439 4.779 4.340 0.000 0.000 0.328 99 Q C -0.460 175.511 176.000 -0.048 0.000 0.934 99 Q CA -0.912 54.873 55.803 -0.029 0.000 0.782 99 Q CB 1.260 29.977 28.738 -0.033 0.000 1.470 99 Q HN -0.010 nan 8.270 nan 0.000 0.503 100 R N 0.740 121.189 120.500 -0.084 0.000 2.532 100 R HA 0.320 4.660 4.340 0.000 0.000 0.272 100 R C -0.263 176.013 176.300 -0.040 0.000 1.032 100 R CA -0.322 55.723 56.100 -0.090 0.000 1.089 100 R CB 0.312 30.494 30.300 -0.197 0.000 1.098 100 R HN 0.722 nan 8.270 nan 0.000 0.526 101 D N 0.050 120.443 120.400 -0.012 0.000 2.325 101 D HA -0.077 4.563 4.640 0.000 0.000 0.237 101 D C -0.175 176.125 176.300 0.001 0.000 1.328 101 D CA -0.431 53.575 54.000 0.010 0.000 0.918 101 D CB 0.363 41.184 40.800 0.035 0.000 1.156 101 D HN 0.448 nan 8.370 nan 0.000 0.485 102 S N -1.895 113.812 115.700 0.011 0.000 2.835 102 S HA 0.309 4.779 4.470 0.000 0.000 0.194 102 S C 0.282 174.890 174.600 0.013 0.000 1.364 102 S CA -0.727 57.480 58.200 0.011 0.000 1.167 102 S CB 0.352 63.559 63.200 0.011 0.000 1.223 102 S HN 0.487 nan 8.310 nan 0.000 0.512 103 E N 2.586 122.794 120.200 0.012 0.000 2.156 103 E HA 0.549 4.899 4.350 0.000 0.000 0.225 103 E C 1.353 177.968 176.600 0.025 0.000 0.906 103 E CA 0.939 57.347 56.400 0.013 0.000 0.988 103 E CB -0.140 29.563 29.700 0.005 0.000 1.151 103 E HN 0.603 nan 8.360 nan 0.000 0.504 104 G N -0.282 108.530 108.800 0.020 0.000 5.103 104 G HA2 0.140 4.100 3.960 0.000 0.000 0.233 104 G HA3 0.140 4.100 3.960 0.000 0.000 0.233 104 G C -0.672 174.179 174.900 -0.081 0.000 0.910 104 G CA -0.496 44.623 45.100 0.031 0.000 0.763 104 G HN -0.060 nan 8.290 nan 0.000 0.290 105 R N 0.591 121.047 120.500 -0.073 0.000 2.368 105 R HA 0.535 4.875 4.340 0.000 0.000 0.302 105 R C 0.033 176.288 176.300 -0.075 0.000 1.002 105 R CA -0.701 55.334 56.100 -0.107 0.000 0.929 105 R CB 1.716 31.964 30.300 -0.087 0.000 1.073 105 R HN 0.105 nan 8.270 nan 0.000 0.464 106 L N 2.856 124.022 121.223 -0.095 0.000 2.593 106 L HA -0.110 4.230 4.340 0.000 0.000 0.287 106 L C 0.530 177.546 176.870 0.244 0.000 1.243 106 L CA 0.925 55.784 54.840 0.031 0.000 0.890 106 L CB -0.189 41.940 42.059 0.117 0.000 1.134 106 L HN 0.436 nan 8.230 nan 0.000 0.502 107 Q N 1.467 121.372 119.800 0.175 0.000 2.359 107 Q HA 0.714 5.054 4.340 0.000 0.000 0.275 107 Q C -0.317 175.794 176.000 0.186 0.000 1.082 107 Q CA -0.905 55.042 55.803 0.241 0.000 0.849 107 Q CB 2.109 30.923 28.738 0.127 0.000 1.377 107 Q HN 0.770 nan 8.270 nan 0.000 0.452 108 A N 0.704 123.634 122.820 0.184 0.000 2.310 108 A HA 0.132 4.452 4.320 0.000 0.000 0.260 108 A C -0.494 177.141 177.584 0.084 0.000 1.112 108 A CA -0.178 51.932 52.037 0.122 0.000 0.804 108 A CB 0.110 19.105 19.000 -0.008 0.000 1.081 108 A HN 0.762 nan 8.150 nan 0.000 0.499 109 D N -0.466 120.029 120.400 0.158 0.000 2.390 109 D HA 0.336 4.976 4.640 0.000 0.000 0.249 109 D C -1.680 174.710 176.300 0.150 0.000 1.144 109 D CA -1.078 53.012 54.000 0.149 0.000 0.880 109 D CB 0.965 41.891 40.800 0.208 0.000 1.182 109 D HN 0.107 nan 8.370 nan 0.000 0.451 110 P HA -0.098 nan 4.420 nan 0.000 0.219 110 P C 0.638 177.956 177.300 0.029 0.000 1.150 110 P CA 1.154 64.284 63.100 0.050 0.000 0.814 110 P CB 0.325 32.043 31.700 0.030 0.000 0.787 111 Q N -0.647 119.173 119.800 0.033 0.000 2.061 111 Q HA 0.056 4.396 4.340 0.000 0.000 0.195 111 Q C 2.179 178.162 176.000 -0.028 0.000 0.967 111 Q CA 1.155 56.957 55.803 -0.001 0.000 0.829 111 Q CB -0.393 28.347 28.738 0.003 0.000 0.900 111 Q HN 0.171 nan 8.270 nan 0.000 0.450 112 R N -0.809 119.687 120.500 -0.006 0.000 2.240 112 R HA 0.088 4.428 4.340 0.000 0.000 0.203 112 R C -0.048 176.040 176.300 -0.355 0.000 1.011 112 R CA 0.559 56.573 56.100 -0.142 0.000 1.007 112 R CB 0.333 30.579 30.300 -0.091 0.000 0.911 112 R HN 0.119 nan 8.270 nan 0.000 0.468 113 F N 0.511 120.463 119.950 0.003 0.000 2.623 113 F HA 0.286 4.813 4.527 0.000 0.000 0.361 113 F C -1.699 174.072 175.800 -0.049 0.000 1.469 113 F CA -2.274 55.724 58.000 -0.003 0.000 1.126 113 F CB 1.478 40.492 39.000 0.024 0.000 1.221 113 F HN -0.159 nan 8.300 nan 0.000 0.536 114 P HA -0.225 nan 4.420 nan 0.000 0.215 114 P C 1.335 178.552 177.300 -0.137 0.000 1.153 114 P CA 1.793 64.820 63.100 -0.121 0.000 0.853 114 P CB 0.138 31.667 31.700 -0.285 0.000 0.788 115 H N -0.528 118.555 119.070 0.021 0.000 2.546 115 H HA 0.171 4.727 4.556 0.000 0.000 0.277 115 H C 1.483 176.792 175.328 -0.030 0.000 1.004 115 H CA 1.200 57.245 56.048 -0.005 0.000 1.231 115 H CB -0.543 29.205 29.762 -0.023 0.000 1.382 115 H HN 0.208 nan 8.280 nan 0.000 0.580 116 G N 0.537 109.375 108.800 0.063 0.000 2.828 116 G HA2 -0.228 3.732 3.960 0.000 0.000 0.463 116 G HA3 -0.228 3.732 3.960 0.000 0.000 0.463 116 G C 0.770 175.522 174.900 -0.248 0.000 1.394 116 G CA -0.123 44.911 45.100 -0.110 0.000 0.862 116 G HN 0.175 nan 8.290 nan 0.000 0.540 117 I N 0.123 120.316 120.570 -0.628 0.000 2.480 117 I HA -0.010 4.160 4.170 0.000 0.000 0.251 117 I C 2.944 178.757 176.117 -0.507 0.000 1.124 117 I CA 1.051 61.927 61.300 -0.707 0.000 1.444 117 I CB -1.065 36.220 38.000 -1.193 0.000 1.098 117 I HN 0.561 nan 8.210 nan 0.000 0.428 118 R N 1.229 121.380 120.500 -0.582 0.000 2.133 118 R HA -0.257 4.083 4.340 0.000 0.000 0.245 118 R C 2.165 178.416 176.300 -0.081 0.000 1.137 118 R CA 2.023 58.000 56.100 -0.204 0.000 0.947 118 R CB -0.526 29.730 30.300 -0.073 0.000 0.865 118 R HN 0.423 nan 8.270 nan 0.000 0.437 119 Q N -0.410 119.343 119.800 -0.078 0.000 2.187 119 Q HA -0.047 4.293 4.340 0.000 0.000 0.199 119 Q C 1.891 177.877 176.000 -0.023 0.000 0.957 119 Q CA 0.673 56.458 55.803 -0.030 0.000 0.857 119 Q CB -0.156 28.561 28.738 -0.035 0.000 0.929 119 Q HN 0.145 nan 8.270 nan 0.000 0.453 120 L N 0.237 121.423 121.223 -0.062 0.000 2.046 120 L HA -0.088 4.252 4.340 0.000 0.000 0.208 120 L C 1.953 178.788 176.870 -0.058 0.000 1.077 120 L CA 2.144 56.958 54.840 -0.043 0.000 0.747 120 L CB -1.062 40.953 42.059 -0.074 0.000 0.896 120 L HN 0.177 nan 8.230 nan 0.000 0.432 121 A N -0.291 122.446 122.820 -0.138 0.000 1.873 121 A HA -0.310 4.010 4.320 0.000 0.000 0.218 121 A C 2.187 179.595 177.584 -0.293 0.000 1.193 121 A CA 2.322 54.199 52.037 -0.266 0.000 0.629 121 A CB -1.137 17.791 19.000 -0.121 0.000 0.826 121 A HN 0.699 nan 8.150 nan 0.000 0.447 122 N N -2.085 116.591 118.700 -0.040 0.000 2.061 122 N HA -0.244 4.496 4.740 0.000 0.000 0.193 122 N C 1.814 177.356 175.510 0.053 0.000 1.030 122 N CA 1.811 54.898 53.050 0.063 0.000 0.856 122 N CB -0.324 38.210 38.487 0.078 0.000 1.023 122 N HN 0.657 nan 8.380 nan 0.000 0.424 123 Y N 2.167 122.426 120.300 -0.068 0.000 2.089 123 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 123 Y C 2.323 178.191 175.900 -0.054 0.000 1.139 123 Y CA 1.306 59.375 58.100 -0.052 0.000 1.123 123 Y CB -0.647 37.777 38.460 -0.059 0.000 0.980 123 Y HN -0.206 nan 8.280 nan 0.000 0.493 124 V N 0.796 120.748 119.914 0.063 0.000 2.250 124 V HA -0.444 3.676 4.120 0.000 0.000 0.253 124 V C 2.436 178.475 176.094 -0.092 0.000 1.065 124 V CA 2.471 64.741 62.300 -0.051 0.000 1.039 124 V CB -1.011 30.747 31.823 -0.107 0.000 0.647 124 V HN 0.556 nan 8.190 nan 0.000 0.446 125 H N 0.704 119.757 119.070 -0.028 0.000 2.321 125 H HA -0.112 4.445 4.556 0.000 0.000 0.300 125 H C 2.686 177.967 175.328 -0.079 0.000 1.087 125 H CA 1.955 57.981 56.048 -0.037 0.000 1.319 125 H CB -0.875 28.882 29.762 -0.008 0.000 1.379 125 H HN 0.660 nan 8.280 nan 0.000 0.501 126 S N 1.080 116.780 115.700 -0.000 0.000 2.402 126 S HA -0.146 4.324 4.470 0.000 0.000 0.233 126 S C 1.822 176.346 174.600 -0.127 0.000 1.030 126 S CA 1.035 59.188 58.200 -0.079 0.000 1.003 126 S CB -0.081 63.043 63.200 -0.127 0.000 0.813 126 S HN 0.222 nan 8.310 nan 0.000 0.477 127 K N 1.180 121.463 120.400 -0.195 0.000 2.442 127 K HA 0.064 4.384 4.320 0.000 0.000 0.198 127 K C 1.431 177.998 176.600 -0.054 0.000 1.042 127 K CA 0.741 56.940 56.287 -0.147 0.000 0.958 127 K CB -0.906 31.485 32.500 -0.183 0.000 0.766 127 K HN 0.741 nan 8.250 nan 0.000 0.474 128 G N 1.120 109.906 108.800 -0.022 0.000 2.142 128 G HA2 -0.231 3.729 3.960 0.000 0.000 0.225 128 G HA3 -0.231 3.729 3.960 0.000 0.000 0.225 128 G C -0.147 174.756 174.900 0.005 0.000 1.015 128 G CA -0.042 45.056 45.100 -0.003 0.000 0.716 128 G HN 0.183 nan 8.290 nan 0.000 0.508 129 L N -1.078 120.159 121.223 0.023 0.000 2.286 129 L HA 0.749 5.089 4.340 0.000 0.000 0.265 129 L C 0.446 177.345 176.870 0.048 0.000 1.012 129 L CA -1.228 53.618 54.840 0.011 0.000 0.818 129 L CB 1.622 43.696 42.059 0.025 0.000 1.337 129 L HN -0.009 nan 8.230 nan 0.000 0.438 130 K N 1.252 121.611 120.400 -0.068 0.000 2.207 130 K HA 0.546 4.866 4.320 0.000 0.000 0.255 130 K C -1.367 175.295 176.600 0.104 0.000 0.941 130 K CA -0.871 55.404 56.287 -0.020 0.000 0.825 130 K CB 2.451 34.714 32.500 -0.395 0.000 1.119 130 K HN 0.214 nan 8.250 nan 0.000 0.430 131 L N 1.225 122.543 121.223 0.157 0.000 2.289 131 L HA 0.502 4.842 4.340 0.000 0.000 0.285 131 L C -0.226 176.753 176.870 0.181 0.000 1.049 131 L CA 0.286 55.191 54.840 0.109 0.000 0.804 131 L CB 1.312 43.339 42.059 -0.054 0.000 1.195 131 L HN 0.700 nan 8.230 nan 0.000 0.428 132 G N 5.161 114.054 108.800 0.155 0.000 2.400 132 G HA2 0.626 4.586 3.960 0.000 0.000 0.333 132 G HA3 0.626 4.586 3.960 0.000 0.000 0.333 132 G C -1.238 173.607 174.900 -0.090 0.000 1.143 132 G CA -0.477 44.670 45.100 0.078 0.000 0.914 132 G HN 0.787 nan 8.290 nan 0.000 0.480 133 I N -0.197 120.279 120.570 -0.157 0.000 3.294 133 I HA 0.748 4.918 4.170 0.000 0.000 0.311 133 I C -1.522 174.551 176.117 -0.073 0.000 1.111 133 I CA -1.538 59.590 61.300 -0.286 0.000 0.976 133 I CB 2.557 40.242 38.000 -0.525 0.000 1.260 133 I HN 0.529 nan 8.210 nan 0.000 0.474 134 Y N 2.893 123.161 120.300 -0.053 0.000 2.499 134 Y HA 0.823 5.373 4.550 0.000 0.000 0.347 134 Y C -0.766 175.404 175.900 0.450 0.000 0.987 134 Y CA -0.280 57.954 58.100 0.222 0.000 1.044 134 Y CB 1.738 40.384 38.460 0.309 0.000 1.245 134 Y HN 0.703 nan 8.280 nan 0.000 0.461 135 A N 3.551 126.267 122.820 -0.174 0.000 2.536 135 A HA 0.516 4.836 4.320 0.000 0.000 0.293 135 A C -2.198 175.115 177.584 -0.452 0.000 1.119 135 A CA -0.721 51.332 52.037 0.028 0.000 0.654 135 A CB 1.540 20.843 19.000 0.504 0.000 1.291 135 A HN 0.700 nan 8.150 nan 0.000 0.439 136 D N -1.083 119.140 120.400 -0.296 0.000 2.481 136 D HA 0.465 5.105 4.640 0.000 0.000 0.244 136 D C 0.537 176.431 176.300 -0.676 0.000 1.057 136 D CA -0.147 53.526 54.000 -0.545 0.000 0.848 136 D CB 2.251 42.945 40.800 -0.177 0.000 1.388 136 D HN 0.373 nan 8.370 nan 0.000 0.475 137 V N 2.862 122.171 119.914 -1.009 0.000 2.913 137 V HA 0.118 4.238 4.120 0.000 0.000 0.260 137 V C 1.283 177.280 176.094 -0.161 0.000 1.098 137 V CA 2.077 64.008 62.300 -0.616 0.000 1.121 137 V CB -0.583 30.794 31.823 -0.745 0.000 0.714 137 V HN 0.609 nan 8.190 nan 0.000 0.487 138 G N -0.606 108.083 108.800 -0.184 0.000 3.086 138 G HA2 0.032 3.992 3.960 0.000 0.000 0.159 138 G HA3 0.032 3.992 3.960 0.000 0.000 0.159 138 G C 0.707 175.586 174.900 -0.035 0.000 1.654 138 G CA 0.328 45.368 45.100 -0.100 0.000 1.078 138 G HN 0.370 nan 8.290 nan 0.000 0.558 139 N N -0.446 118.238 118.700 -0.028 0.000 2.294 139 N HA 0.159 4.899 4.740 0.000 0.000 0.186 139 N C 0.035 175.495 175.510 -0.083 0.000 1.107 139 N CA 0.460 53.490 53.050 -0.032 0.000 0.884 139 N CB 0.957 39.396 38.487 -0.079 0.000 1.030 139 N HN 0.320 nan 8.380 nan 0.000 0.482 140 K N 0.192 120.535 120.400 -0.095 0.000 2.508 140 K HA 0.258 4.578 4.320 0.000 0.000 0.260 140 K C -0.252 176.418 176.600 0.115 0.000 0.949 140 K CA -0.611 55.604 56.287 -0.120 0.000 0.834 140 K CB 2.232 34.417 32.500 -0.525 0.000 1.365 140 K HN -0.076 nan 8.250 nan 0.000 0.437 141 T N -2.470 112.179 114.554 0.159 0.000 2.701 141 T HA 0.016 4.366 4.350 0.000 0.000 0.303 141 T C 1.367 176.266 174.700 0.332 0.000 1.030 141 T CA -0.412 61.861 62.100 0.287 0.000 1.010 141 T CB 0.436 69.563 68.868 0.433 0.000 1.007 141 T HN 0.682 nan 8.240 nan 0.000 0.532 142 c N 0.845 119.615 118.600 0.283 0.000 2.409 142 c HA 0.103 4.673 4.570 0.000 0.000 0.284 142 c C 3.126 177.350 174.090 0.222 0.000 1.354 142 c CA 0.741 57.198 56.329 0.213 0.000 1.787 142 c CB -2.169 40.406 42.510 0.109 0.000 1.900 142 c HN 0.981 nan 8.230 nan 0.000 0.520 143 A N -0.796 122.140 122.820 0.193 0.000 1.935 143 A HA 0.417 4.737 4.320 0.000 0.000 0.214 143 A C 1.932 179.443 177.584 -0.122 0.000 1.178 143 A CA 1.661 53.763 52.037 0.108 0.000 0.640 143 A CB -0.465 18.679 19.000 0.240 0.000 0.825 143 A HN 1.082 nan 8.150 nan 0.000 0.447 144 G N -2.684 106.025 108.800 -0.153 0.000 2.227 144 G HA2 -0.073 3.887 3.960 0.000 0.000 0.168 144 G HA3 -0.073 3.887 3.960 0.000 0.000 0.168 144 G C -0.078 174.560 174.900 -0.437 0.000 1.006 144 G CA -0.241 44.656 45.100 -0.339 0.000 0.684 144 G HN 0.251 nan 8.290 nan 0.000 0.489 145 F N 2.123 122.050 119.950 -0.039 0.000 2.389 145 F HA 0.507 5.034 4.527 0.000 0.000 0.337 145 F C -1.352 174.389 175.800 -0.098 0.000 1.112 145 F CA -2.499 55.449 58.000 -0.088 0.000 1.192 145 F CB 0.239 39.160 39.000 -0.131 0.000 1.185 145 F HN -0.179 nan 8.300 nan 0.000 0.552 146 P HA -0.065 nan 4.420 nan 0.000 0.261 146 P C 0.229 177.522 177.300 -0.011 0.000 1.158 146 P CA 0.272 63.350 63.100 -0.036 0.000 0.758 146 P CB 0.089 31.728 31.700 -0.102 0.000 0.763 147 G N 1.913 110.704 108.800 -0.015 0.000 2.588 147 G HA2 0.244 4.204 3.960 0.000 0.000 0.278 147 G HA3 0.244 4.204 3.960 0.000 0.000 0.278 147 G C 0.730 175.645 174.900 0.025 0.000 1.307 147 G CA -0.401 44.707 45.100 0.012 0.000 1.016 147 G HN 0.409 nan 8.290 nan 0.000 0.503 148 S N -1.168 114.559 115.700 0.045 0.000 2.511 148 S HA 0.142 4.612 4.470 0.000 0.000 0.214 148 S C 0.417 174.858 174.600 -0.265 0.000 0.997 148 S CA -0.574 57.654 58.200 0.045 0.000 0.908 148 S CB -0.021 63.379 63.200 0.333 0.000 0.803 148 S HN 0.438 nan 8.310 nan 0.000 0.504 149 F N 3.188 122.886 119.950 -0.421 0.000 2.607 149 F HA 0.389 4.917 4.527 0.000 0.000 0.374 149 F C 1.460 176.996 175.800 -0.441 0.000 1.104 149 F CA 1.026 58.645 58.000 -0.636 0.000 1.296 149 F CB -0.106 38.748 39.000 -0.244 0.000 1.085 149 F HN 0.322 nan 8.300 nan 0.000 0.584 150 G N 4.491 112.425 108.800 -1.443 0.000 2.377 150 G HA2 -0.398 3.562 3.960 0.000 0.000 0.250 150 G HA3 -0.398 3.562 3.960 0.000 0.000 0.250 150 G C 0.542 174.934 174.900 -0.847 0.000 1.039 150 G CA 0.680 45.099 45.100 -1.133 0.000 0.625 150 G HN 0.733 nan 8.290 nan 0.000 0.526 151 Y N 0.262 120.241 120.300 -0.534 0.000 2.607 151 Y HA 0.449 4.999 4.550 0.000 0.000 0.266 151 Y C 2.180 177.956 175.900 -0.207 0.000 1.178 151 Y CA -0.379 57.538 58.100 -0.306 0.000 1.226 151 Y CB -0.081 38.240 38.460 -0.231 0.000 1.144 151 Y HN 0.294 nan 8.280 nan 0.000 0.528 152 Y N 0.585 120.894 120.300 0.016 0.000 2.081 152 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 152 Y C 2.047 177.961 175.900 0.024 0.000 1.163 152 Y CA 1.425 59.560 58.100 0.059 0.000 1.135 152 Y CB -0.655 37.862 38.460 0.095 0.000 0.970 152 Y HN 0.191 nan 8.280 nan 0.000 0.498 153 D N -0.245 120.262 120.400 0.178 0.000 2.123 153 D HA -0.157 4.483 4.640 0.000 0.000 0.196 153 D C 2.046 178.339 176.300 -0.010 0.000 0.992 153 D CA 1.756 55.798 54.000 0.069 0.000 0.833 153 D CB -0.274 40.555 40.800 0.048 0.000 0.954 153 D HN 0.328 nan 8.370 nan 0.000 0.455 154 I N 1.075 121.629 120.570 -0.026 0.000 2.480 154 I HA -0.122 4.048 4.170 0.000 0.000 0.251 154 I C 1.850 177.846 176.117 -0.200 0.000 1.124 154 I CA 0.736 61.987 61.300 -0.082 0.000 1.444 154 I CB -0.200 37.787 38.000 -0.022 0.000 1.098 154 I HN -0.229 nan 8.210 nan 0.000 0.428 155 D N 1.284 121.565 120.400 -0.198 0.000 2.078 155 D HA -0.164 4.476 4.640 0.000 0.000 0.193 155 D C 2.384 178.306 176.300 -0.629 0.000 0.990 155 D CA 1.790 55.481 54.000 -0.515 0.000 0.827 155 D CB -0.586 40.057 40.800 -0.262 0.000 0.975 155 D HN 0.266 nan 8.370 nan 0.000 0.451 156 A N 0.682 123.420 122.820 -0.137 0.000 1.896 156 A HA -0.355 3.965 4.320 0.000 0.000 0.220 156 A C 2.209 179.761 177.584 -0.052 0.000 1.206 156 A CA 2.720 54.783 52.037 0.043 0.000 0.647 156 A CB -1.020 17.988 19.000 0.013 0.000 0.828 156 A HN 0.247 nan 8.150 nan 0.000 0.455 157 Q N -1.220 118.499 119.800 -0.135 0.000 2.050 157 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 157 Q C 2.179 178.027 176.000 -0.252 0.000 0.980 157 Q CA 2.322 58.041 55.803 -0.140 0.000 0.840 157 Q CB -0.605 28.061 28.738 -0.121 0.000 0.898 157 Q HN 0.666 nan 8.270 nan 0.000 0.424 158 T N 0.387 114.675 114.554 -0.444 0.000 2.624 158 T HA -0.191 4.159 4.350 0.000 0.000 0.268 158 T C 1.261 175.403 174.700 -0.930 0.000 1.041 158 T CA 1.693 63.339 62.100 -0.757 0.000 1.159 158 T CB -0.473 67.836 68.868 -0.931 0.000 0.863 158 T HN 0.221 nan 8.240 nan 0.000 0.434 159 F N 1.713 121.360 119.950 -0.504 0.000 2.095 159 F HA 0.025 4.552 4.527 0.000 0.000 0.298 159 F C 2.734 178.482 175.800 -0.087 0.000 1.104 159 F CA 0.396 58.246 58.000 -0.250 0.000 1.232 159 F CB -1.434 37.530 39.000 -0.061 0.000 0.987 159 F HN 0.159 nan 8.300 nan 0.000 0.475 160 A N -0.142 122.742 122.820 0.106 0.000 1.972 160 A HA -0.175 4.145 4.320 0.000 0.000 0.219 160 A C 1.857 179.485 177.584 0.073 0.000 1.169 160 A CA 1.934 54.025 52.037 0.090 0.000 0.635 160 A CB -0.826 18.200 19.000 0.044 0.000 0.810 160 A HN 0.295 nan 8.150 nan 0.000 0.446 161 D N -1.293 119.099 120.400 -0.013 0.000 2.178 161 D HA -0.128 4.512 4.640 0.000 0.000 0.202 161 D C 1.523 177.954 176.300 0.217 0.000 0.974 161 D CA 0.758 54.777 54.000 0.033 0.000 0.841 161 D CB -0.237 40.519 40.800 -0.074 0.000 0.953 161 D HN 0.666 nan 8.370 nan 0.000 0.478 162 W N 0.285 121.646 121.300 0.101 0.000 2.418 162 W HA 0.230 4.890 4.660 0.000 0.000 0.292 162 W C 1.527 178.114 176.519 0.113 0.000 1.213 162 W CA 1.408 58.810 57.345 0.095 0.000 1.283 162 W CB -0.564 28.954 29.460 0.097 0.000 1.119 162 W HN 0.149 nan 8.180 nan 0.000 0.542 163 G N -0.500 108.516 108.800 0.361 0.000 2.151 163 G HA2 -0.186 3.774 3.960 0.000 0.000 0.156 163 G HA3 -0.186 3.774 3.960 0.000 0.000 0.156 163 G C -0.226 174.881 174.900 0.344 0.000 1.017 163 G CA -0.238 45.070 45.100 0.346 0.000 0.686 163 G HN -0.023 nan 8.290 nan 0.000 0.503 164 V N 0.406 120.489 119.914 0.281 0.000 2.673 164 V HA 0.295 4.415 4.120 0.000 0.000 0.303 164 V C 1.100 177.320 176.094 0.209 0.000 1.046 164 V CA 1.440 63.859 62.300 0.199 0.000 1.126 164 V CB 1.162 33.062 31.823 0.128 0.000 0.934 164 V HN 0.433 nan 8.190 nan 0.000 0.487 165 D N 2.914 123.460 120.400 0.243 0.000 2.469 165 D HA 0.356 4.996 4.640 0.000 0.000 0.213 165 D C -0.080 176.402 176.300 0.302 0.000 1.135 165 D CA -0.012 54.176 54.000 0.313 0.000 0.834 165 D CB 0.766 41.821 40.800 0.425 0.000 1.009 165 D HN 0.383 nan 8.370 nan 0.000 0.507 166 L N 0.332 121.668 121.223 0.188 0.000 2.424 166 L HA 0.573 4.913 4.340 0.000 0.000 0.258 166 L C -2.148 174.728 176.870 0.010 0.000 0.995 166 L CA -1.229 53.662 54.840 0.086 0.000 0.821 166 L CB 2.464 44.545 42.059 0.037 0.000 1.383 166 L HN -0.135 nan 8.230 nan 0.000 0.410 167 L N 3.302 124.547 121.223 0.037 0.000 2.356 167 L HA 0.497 4.837 4.340 0.000 0.000 0.277 167 L C -0.850 176.077 176.870 0.095 0.000 0.996 167 L CA -0.178 54.674 54.840 0.019 0.000 0.822 167 L CB 1.569 43.660 42.059 0.053 0.000 1.256 167 L HN 0.538 nan 8.230 nan 0.000 0.413 168 K N 4.312 124.755 120.400 0.072 0.000 2.262 168 K HA 0.290 4.611 4.320 0.000 0.000 0.282 168 K C -1.494 175.155 176.600 0.082 0.000 1.066 168 K CA -0.466 55.878 56.287 0.095 0.000 0.901 168 K CB 0.559 33.124 32.500 0.108 0.000 1.089 168 K HN 0.489 nan 8.250 nan 0.000 0.476 169 F N 4.372 124.288 119.950 -0.056 0.000 2.332 169 F HA 0.209 4.737 4.527 0.000 0.000 0.368 169 F C 0.117 175.887 175.800 -0.051 0.000 1.110 169 F CA -1.089 56.862 58.000 -0.083 0.000 1.087 169 F CB 0.577 39.611 39.000 0.057 0.000 1.235 169 F HN 0.564 nan 8.300 nan 0.000 0.470 170 D N 2.526 122.650 120.400 -0.459 0.000 2.354 170 D HA 0.446 5.086 4.640 0.000 0.000 0.247 170 D C 0.460 176.505 176.300 -0.425 0.000 1.138 170 D CA -0.119 53.740 54.000 -0.234 0.000 0.958 170 D CB 1.747 42.463 40.800 -0.140 0.000 1.144 170 D HN 0.688 nan 8.370 nan 0.000 0.458 171 G N 0.462 109.038 108.800 -0.374 0.000 4.543 171 G HA2 0.213 4.173 3.960 0.000 0.000 0.286 171 G HA3 0.213 4.173 3.960 0.000 0.000 0.286 171 G C 0.158 174.292 174.900 -1.277 0.000 1.112 171 G CA -0.206 44.387 45.100 -0.845 0.000 0.870 171 G HN 0.504 nan 8.290 nan 0.000 0.540 172 c N -0.326 117.900 118.600 -0.624 0.000 2.649 172 c HA 0.390 4.960 4.570 0.000 0.000 0.377 172 c C 0.531 174.450 174.090 -0.285 0.000 1.321 172 c CA 0.378 56.462 56.329 -0.408 0.000 2.368 172 c CB -0.508 41.883 42.510 -0.200 0.000 2.597 172 c HN 0.708 nan 8.230 nan 0.000 0.678 173 Y N -0.748 119.469 120.300 -0.138 0.000 3.057 173 Y HA -0.186 4.364 4.550 0.000 0.000 0.192 173 Y C 0.312 176.102 175.900 -0.185 0.000 1.448 173 Y CA 0.328 58.351 58.100 -0.128 0.000 1.065 173 Y CB -1.728 36.667 38.460 -0.108 0.000 1.369 173 Y HN 0.718 nan 8.280 nan 0.000 0.460 174 C N 1.306 120.546 119.300 -0.101 0.000 2.396 174 C HA 0.433 4.894 4.460 0.000 0.000 0.321 174 C C 1.414 176.330 174.990 -0.123 0.000 1.233 174 C CA -0.776 58.147 59.018 -0.159 0.000 1.440 174 C CB 0.547 28.160 27.740 -0.212 0.000 2.110 174 C HN 0.608 nan 8.230 nan 0.000 0.473 175 D N 1.954 122.268 120.400 -0.144 0.000 2.077 175 D HA 0.005 4.645 4.640 0.000 0.000 0.197 175 D C 1.015 177.251 176.300 -0.106 0.000 0.983 175 D CA 1.515 55.455 54.000 -0.100 0.000 0.841 175 D CB -0.153 40.580 40.800 -0.112 0.000 0.992 175 D HN 0.662 nan 8.370 nan 0.000 0.450 176 S N -1.309 114.309 115.700 -0.137 0.000 2.634 176 S HA 0.425 4.895 4.470 0.000 0.000 0.296 176 S C 0.865 175.350 174.600 -0.193 0.000 1.104 176 S CA -0.843 57.263 58.200 -0.157 0.000 0.920 176 S CB 1.549 64.694 63.200 -0.092 0.000 1.111 176 S HN 0.044 nan 8.310 nan 0.000 0.493 177 L N 0.995 122.076 121.223 -0.235 0.000 2.129 177 L HA -0.142 4.198 4.340 0.000 0.000 0.212 177 L C 2.544 179.365 176.870 -0.081 0.000 1.087 177 L CA 1.733 56.465 54.840 -0.181 0.000 0.757 177 L CB -0.759 41.203 42.059 -0.161 0.000 0.896 177 L HN 0.802 nan 8.230 nan 0.000 0.434 178 E N -0.187 119.971 120.200 -0.070 0.000 2.106 178 E HA -0.192 4.158 4.350 0.000 0.000 0.192 178 E C 1.837 178.407 176.600 -0.051 0.000 0.984 178 E CA 1.513 57.889 56.400 -0.039 0.000 0.806 178 E CB -0.282 29.401 29.700 -0.027 0.000 0.750 178 E HN 0.600 nan 8.360 nan 0.000 0.458 179 N N 0.584 119.240 118.700 -0.073 0.000 2.216 179 N HA -0.105 4.635 4.740 0.000 0.000 0.183 179 N C 1.683 177.136 175.510 -0.095 0.000 1.017 179 N CA 0.367 53.375 53.050 -0.071 0.000 0.861 179 N CB -0.044 38.364 38.487 -0.132 0.000 0.986 179 N HN -0.004 nan 8.380 nan 0.000 0.428 180 L N 1.151 122.302 121.223 -0.120 0.000 1.989 180 L HA -0.130 4.210 4.340 0.000 0.000 0.211 180 L C 2.122 178.855 176.870 -0.228 0.000 1.071 180 L CA 1.615 56.381 54.840 -0.122 0.000 0.749 180 L CB -0.842 41.183 42.059 -0.057 0.000 0.890 180 L HN 0.182 nan 8.230 nan 0.000 0.431 181 A N -0.919 121.782 122.820 -0.198 0.000 1.858 181 A HA -0.223 4.097 4.320 0.000 0.000 0.216 181 A C 1.995 179.357 177.584 -0.371 0.000 1.190 181 A CA 1.970 53.830 52.037 -0.295 0.000 0.617 181 A CB -0.937 18.116 19.000 0.088 0.000 0.827 181 A HN 0.522 nan 8.150 nan 0.000 0.443 182 D N -0.397 119.890 120.400 -0.188 0.000 2.144 182 D HA -0.021 4.619 4.640 0.000 0.000 0.200 182 D C 2.069 178.236 176.300 -0.222 0.000 0.978 182 D CA 1.363 55.273 54.000 -0.149 0.000 0.833 182 D CB -0.702 40.069 40.800 -0.048 0.000 0.961 182 D HN 0.418 nan 8.370 nan 0.000 0.470 183 G N -0.235 108.429 108.800 -0.227 0.000 2.433 183 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 183 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 183 G C 1.432 176.067 174.900 -0.442 0.000 1.186 183 G CA 0.584 45.463 45.100 -0.369 0.000 0.779 183 G HN 0.222 nan 8.290 nan 0.000 0.543 184 Y N 1.239 121.304 120.300 -0.392 0.000 2.081 184 Y HA -0.153 4.397 4.550 0.000 0.000 0.280 184 Y C 2.990 178.669 175.900 -0.367 0.000 1.163 184 Y CA 2.023 59.890 58.100 -0.389 0.000 1.135 184 Y CB -0.162 37.685 38.460 -1.022 0.000 0.970 184 Y HN 0.139 nan 8.280 nan 0.000 0.498 185 K N -1.276 118.871 120.400 -0.423 0.000 2.026 185 K HA -0.245 4.075 4.320 0.000 0.000 0.208 185 K C 2.130 178.640 176.600 -0.151 0.000 1.048 185 K CA 1.527 57.588 56.287 -0.377 0.000 0.929 185 K CB -0.467 31.710 32.500 -0.538 0.000 0.713 185 K HN 0.407 nan 8.250 nan 0.000 0.439 186 H N 0.484 119.356 119.070 -0.331 0.000 2.387 186 H HA -0.103 4.453 4.556 0.000 0.000 0.299 186 H C 2.104 177.215 175.328 -0.362 0.000 1.090 186 H CA 1.729 57.581 56.048 -0.326 0.000 1.332 186 H CB 0.177 29.666 29.762 -0.455 0.000 1.386 186 H HN 0.073 nan 8.280 nan 0.000 0.516 187 M N 0.049 119.415 119.600 -0.390 0.000 2.117 187 M HA -0.151 4.330 4.480 0.000 0.000 0.262 187 M C 2.731 178.696 176.300 -0.558 0.000 1.065 187 M CA 1.659 56.681 55.300 -0.464 0.000 1.114 187 M CB -0.736 31.399 32.600 -0.776 0.000 1.361 187 M HN 0.094 nan 8.290 nan 0.000 0.408 188 S N -0.061 115.305 115.700 -0.557 0.000 2.365 188 S HA -0.176 4.294 4.470 0.000 0.000 0.225 188 S C 1.881 176.307 174.600 -0.290 0.000 1.039 188 S CA 1.875 59.765 58.200 -0.516 0.000 1.033 188 S CB -0.568 62.660 63.200 0.046 0.000 0.887 188 S HN 0.603 nan 8.310 nan 0.000 0.447 189 L N 0.867 121.971 121.223 -0.199 0.000 2.083 189 L HA -0.024 4.317 4.340 0.000 0.000 0.209 189 L C 2.933 179.685 176.870 -0.196 0.000 1.083 189 L CA 1.212 55.942 54.840 -0.183 0.000 0.752 189 L CB -0.725 41.211 42.059 -0.205 0.000 0.899 189 L HN 0.402 nan 8.230 nan 0.000 0.433 190 A N 0.124 122.810 122.820 -0.223 0.000 1.968 190 A HA -0.055 4.265 4.320 0.000 0.000 0.217 190 A C 2.290 179.799 177.584 -0.124 0.000 1.169 190 A CA 1.018 52.965 52.037 -0.150 0.000 0.638 190 A CB -0.482 18.465 19.000 -0.089 0.000 0.812 190 A HN 0.329 nan 8.150 nan 0.000 0.446 191 L N -0.180 120.938 121.223 -0.174 0.000 2.027 191 L HA -0.182 4.158 4.340 0.000 0.000 0.206 191 L C 2.638 179.450 176.870 -0.097 0.000 1.074 191 L CA 1.460 56.218 54.840 -0.137 0.000 0.745 191 L CB -0.623 41.297 42.059 -0.231 0.000 0.898 191 L HN 0.530 nan 8.230 nan 0.000 0.433 192 N N 0.808 119.438 118.700 -0.116 0.000 2.104 192 N HA -0.214 4.526 4.740 0.000 0.000 0.190 192 N C 1.996 177.470 175.510 -0.061 0.000 1.024 192 N CA 1.494 54.496 53.050 -0.079 0.000 0.853 192 N CB 0.026 38.461 38.487 -0.087 0.000 1.008 192 N HN 0.262 nan 8.380 nan 0.000 0.424 193 R N -0.009 120.447 120.500 -0.073 0.000 2.091 193 R HA -0.110 4.230 4.340 0.000 0.000 0.238 193 R C 2.353 178.627 176.300 -0.042 0.000 1.136 193 R CA 1.982 58.047 56.100 -0.059 0.000 0.959 193 R CB -0.750 29.508 30.300 -0.070 0.000 0.856 193 R HN 0.512 nan 8.270 nan 0.000 0.437 194 T N -2.672 111.858 114.554 -0.040 0.000 2.718 194 T HA -0.207 4.143 4.350 0.000 0.000 0.266 194 T C 1.601 176.293 174.700 -0.013 0.000 1.033 194 T CA 1.815 63.901 62.100 -0.024 0.000 1.151 194 T CB -0.452 68.410 68.868 -0.010 0.000 0.853 194 T HN 0.527 nan 8.240 nan 0.000 0.466 195 G N 0.700 109.493 108.800 -0.013 0.000 2.179 195 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 195 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 195 G C 0.114 175.018 174.900 0.007 0.000 0.990 195 G CA 0.088 45.185 45.100 -0.005 0.000 0.646 195 G HN 0.850 nan 8.290 nan 0.000 0.517 196 R N 0.737 121.246 120.500 0.015 0.000 2.532 196 R HA 0.589 4.929 4.340 0.000 0.000 0.295 196 R C -0.114 176.212 176.300 0.042 0.000 0.968 196 R CA -0.333 55.788 56.100 0.034 0.000 0.916 196 R CB 0.853 31.184 30.300 0.052 0.000 1.124 196 R HN 0.098 nan 8.270 nan 0.000 0.463 197 S N 4.390 120.123 115.700 0.056 0.000 2.437 197 S HA 0.218 4.688 4.470 0.000 0.000 0.304 197 S C -0.233 174.430 174.600 0.105 0.000 1.167 197 S CA 0.040 58.285 58.200 0.074 0.000 1.106 197 S CB -0.279 62.971 63.200 0.082 0.000 1.099 197 S HN 0.365 nan 8.310 nan 0.000 0.524 198 I N 3.613 124.237 120.570 0.091 0.000 2.468 198 I HA 0.235 4.405 4.170 0.000 0.000 0.285 198 I C -0.377 175.801 176.117 0.101 0.000 1.039 198 I CA -0.793 60.570 61.300 0.105 0.000 1.074 198 I CB 1.888 39.934 38.000 0.076 0.000 1.228 198 I HN 0.184 nan 8.210 nan 0.000 0.436 199 V N 6.512 126.485 119.914 0.100 0.000 2.485 199 V HA -0.068 4.053 4.120 0.000 0.000 0.287 199 V C -0.438 175.720 176.094 0.106 0.000 1.022 199 V CA 0.104 62.436 62.300 0.053 0.000 1.067 199 V CB -0.056 31.726 31.823 -0.070 0.000 0.967 199 V HN 0.427 nan 8.190 nan 0.000 0.479 200 Y N 4.869 125.142 120.300 -0.044 0.000 2.353 200 Y HA 0.513 5.063 4.550 0.000 0.000 0.340 200 Y C 0.340 176.233 175.900 -0.011 0.000 0.972 200 Y CA -0.661 57.436 58.100 -0.005 0.000 1.157 200 Y CB 1.481 39.956 38.460 0.025 0.000 1.157 200 Y HN 0.603 nan 8.280 nan 0.000 0.495 201 S N 6.275 121.917 115.700 -0.096 0.000 2.498 201 S HA 0.694 5.164 4.470 0.000 0.000 0.317 201 S C -1.034 173.556 174.600 -0.016 0.000 1.090 201 S CA -0.455 57.719 58.200 -0.044 0.000 1.089 201 S CB -0.261 63.073 63.200 0.223 0.000 0.997 201 S HN 0.725 nan 8.310 nan 0.000 0.470 202 c N 3.508 122.136 118.600 0.048 0.000 2.399 202 c HA 0.593 5.163 4.570 0.000 0.000 0.348 202 c C 1.097 175.356 174.090 0.282 0.000 1.183 202 c CA -0.684 55.752 56.329 0.179 0.000 2.023 202 c CB 1.239 43.781 42.510 0.053 0.000 2.361 202 c HN 0.974 nan 8.230 nan 0.000 0.521 203 E N -0.123 120.285 120.200 0.346 0.000 2.603 203 E HA -0.021 4.329 4.350 0.000 0.000 0.211 203 E C 0.942 177.716 176.600 0.291 0.000 0.995 203 E CA -0.250 56.366 56.400 0.361 0.000 0.990 203 E CB 0.232 30.221 29.700 0.481 0.000 1.036 203 E HN 0.844 nan 8.360 nan 0.000 0.475 204 W N 3.545 124.520 121.300 -0.542 0.000 2.277 204 W HA -0.210 4.450 4.660 0.000 0.000 0.327 204 W C -1.211 175.178 176.519 -0.217 0.000 1.284 204 W CA 2.087 58.999 57.345 -0.722 0.000 1.277 204 W CB -1.633 27.215 29.460 -1.020 0.000 1.141 204 W HN 0.187 nan 8.180 nan 0.000 0.482 205 P HA -0.154 nan 4.420 nan 0.000 0.215 205 P C 2.020 179.410 177.300 0.150 0.000 1.157 205 P CA 1.683 64.672 63.100 -0.184 0.000 0.856 205 P CB -0.562 30.966 31.700 -0.286 0.000 0.786 206 L N -0.539 120.877 121.223 0.320 0.000 2.034 206 L HA -0.222 4.118 4.340 0.000 0.000 0.217 206 L C 2.261 179.254 176.870 0.205 0.000 1.077 206 L CA 2.040 57.055 54.840 0.291 0.000 0.769 206 L CB -1.846 40.239 42.059 0.043 0.000 0.890 206 L HN -0.097 nan 8.230 nan 0.000 0.435 207 Y N -1.803 118.654 120.300 0.263 0.000 2.420 207 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 207 Y C 2.578 178.643 175.900 0.275 0.000 1.119 207 Y CA 1.295 59.546 58.100 0.251 0.000 1.229 207 Y CB -0.235 38.343 38.460 0.197 0.000 1.026 207 Y HN 0.205 nan 8.280 nan 0.000 0.554 208 M N -1.595 118.218 119.600 0.355 0.000 2.200 208 M HA -0.213 4.267 4.480 0.000 0.000 0.265 208 M C 1.626 178.111 176.300 0.310 0.000 1.066 208 M CA 1.597 57.023 55.300 0.210 0.000 1.127 208 M CB -0.307 32.302 32.600 0.015 0.000 1.379 208 M HN 0.444 nan 8.290 nan 0.000 0.420 209 W N 1.117 122.565 121.300 0.247 0.000 2.277 209 W HA -0.270 4.390 4.660 0.000 0.000 0.327 209 W C -0.923 175.737 176.519 0.235 0.000 1.284 209 W CA 1.506 58.987 57.345 0.227 0.000 1.277 209 W CB -1.759 27.825 29.460 0.208 0.000 1.141 209 W HN 0.252 nan 8.180 nan 0.000 0.482 210 P HA -0.095 nan 4.420 nan 0.000 0.230 210 P C 0.679 177.992 177.300 0.021 0.000 1.158 210 P CA 1.483 64.713 63.100 0.217 0.000 0.769 210 P CB -0.261 31.468 31.700 0.048 0.000 0.807 211 F N -0.793 119.268 119.950 0.186 0.000 2.490 211 F HA 0.218 4.745 4.527 0.000 0.000 0.280 211 F C 1.156 177.022 175.800 0.110 0.000 1.030 211 F CA -0.060 58.016 58.000 0.126 0.000 1.367 211 F CB 0.248 39.307 39.000 0.099 0.000 1.131 211 F HN -0.173 nan 8.300 nan 0.000 0.632 212 Q N -0.282 119.709 119.800 0.318 0.000 2.472 212 Q HA 0.373 4.713 4.340 0.000 0.000 0.281 212 Q C -1.404 174.590 176.000 -0.010 0.000 0.997 212 Q CA -1.282 54.612 55.803 0.152 0.000 0.828 212 Q CB 1.672 30.465 28.738 0.091 0.000 1.443 212 Q HN -0.198 nan 8.270 nan 0.000 0.390 213 K N 1.869 122.229 120.400 -0.066 0.000 2.550 213 K HA 0.114 4.434 4.320 0.000 0.000 0.280 213 K C -2.348 173.949 176.600 -0.506 0.000 0.987 213 K CA -0.301 55.750 56.287 -0.394 0.000 1.048 213 K CB -0.128 32.298 32.500 -0.122 0.000 0.879 213 K HN 0.395 nan 8.250 nan 0.000 0.491 214 P HA 0.068 nan 4.420 nan 0.000 0.284 214 P C -0.879 176.016 177.300 -0.675 0.000 1.253 214 P CA -0.520 62.061 63.100 -0.864 0.000 0.800 214 P CB 0.605 31.506 31.700 -1.331 0.000 0.961 215 N N 2.254 120.573 118.700 -0.635 0.000 2.663 215 N HA 0.036 4.776 4.740 0.000 0.000 0.250 215 N C 0.421 175.580 175.510 -0.585 0.000 1.129 215 N CA 0.084 52.865 53.050 -0.448 0.000 0.995 215 N CB -0.372 37.910 38.487 -0.342 0.000 1.324 215 N HN 0.309 nan 8.380 nan 0.000 0.512 216 Y N 1.492 121.509 120.300 -0.472 0.000 2.165 216 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 216 Y C 2.448 178.061 175.900 -0.479 0.000 1.155 216 Y CA 1.471 59.241 58.100 -0.551 0.000 1.164 216 Y CB -0.377 37.848 38.460 -0.391 0.000 0.978 216 Y HN 0.364 nan 8.280 nan 0.000 0.513 217 T N -0.235 114.220 114.554 -0.165 0.000 2.620 217 T HA -0.324 4.026 4.350 0.000 0.000 0.267 217 T C 1.805 176.395 174.700 -0.184 0.000 1.044 217 T CA 1.982 63.992 62.100 -0.150 0.000 1.161 217 T CB -0.320 68.489 68.868 -0.099 0.000 0.862 217 T HN 0.470 nan 8.240 nan 0.000 0.438 218 E N -0.041 120.023 120.200 -0.226 0.000 2.072 218 E HA -0.077 4.273 4.350 0.000 0.000 0.191 218 E C 2.240 178.716 176.600 -0.205 0.000 0.985 218 E CA 0.807 57.109 56.400 -0.162 0.000 0.801 218 E CB -0.167 29.422 29.700 -0.186 0.000 0.750 218 E HN 0.515 nan 8.360 nan 0.000 0.452 219 I N 0.738 120.952 120.570 -0.593 0.000 2.179 219 I HA -0.289 3.881 4.170 0.000 0.000 0.242 219 I C 2.834 178.736 176.117 -0.358 0.000 1.088 219 I CA 1.039 61.923 61.300 -0.694 0.000 1.357 219 I CB -0.379 36.933 38.000 -1.146 0.000 1.051 219 I HN 0.089 nan 8.210 nan 0.000 0.409 220 R N 0.825 120.994 120.500 -0.552 0.000 2.174 220 R HA -0.271 4.069 4.340 0.000 0.000 0.253 220 R C 2.204 178.485 176.300 -0.032 0.000 1.165 220 R CA 1.823 57.726 56.100 -0.329 0.000 0.984 220 R CB -0.234 29.926 30.300 -0.233 0.000 0.873 220 R HN 0.512 nan 8.270 nan 0.000 0.456 221 Q N -1.565 118.227 119.800 -0.014 0.000 2.291 221 Q HA -0.167 4.173 4.340 0.000 0.000 0.205 221 Q C 0.679 176.613 176.000 -0.110 0.000 0.970 221 Q CA 1.426 57.192 55.803 -0.062 0.000 0.876 221 Q CB 0.208 28.878 28.738 -0.112 0.000 0.935 221 Q HN 0.513 nan 8.270 nan 0.000 0.455 222 Y N -2.706 117.680 120.300 0.145 0.000 2.453 222 Y HA 0.215 4.766 4.550 0.000 0.000 0.247 222 Y C 0.192 176.325 175.900 0.389 0.000 1.124 222 Y CA -0.660 57.592 58.100 0.254 0.000 1.243 222 Y CB 1.240 39.916 38.460 0.359 0.000 1.213 222 Y HN -0.050 nan 8.280 nan 0.000 0.523 223 c N 0.100 118.984 118.600 0.473 0.000 2.482 223 c HA 0.216 4.786 4.570 0.000 0.000 0.317 223 c C 1.158 175.468 174.090 0.367 0.000 1.197 223 c CA -1.055 55.536 56.329 0.438 0.000 1.432 223 c CB 1.044 43.825 42.510 0.453 0.000 2.062 223 c HN 0.483 nan 8.230 nan 0.000 0.471 224 N N 0.342 119.133 118.700 0.152 0.000 2.106 224 N HA -0.059 4.681 4.740 0.000 0.000 0.188 224 N C -0.127 175.319 175.510 -0.107 0.000 1.029 224 N CA 1.423 54.459 53.050 -0.023 0.000 0.848 224 N CB 0.030 38.428 38.487 -0.149 0.000 1.007 224 N HN 0.901 nan 8.380 nan 0.000 0.423 225 H N -2.961 116.166 119.070 0.094 0.000 3.046 225 H HA 0.487 5.043 4.556 0.000 0.000 0.361 225 H C -1.812 173.523 175.328 0.011 0.000 1.235 225 H CA -1.554 54.343 56.048 -0.251 0.000 1.146 225 H CB -0.036 29.634 29.762 -0.153 0.000 1.859 225 H HN 0.149 nan 8.280 nan 0.000 0.548 226 W N 0.479 121.981 121.300 0.336 0.000 2.702 226 W HA 0.709 5.369 4.660 0.000 0.000 0.331 226 W C -0.682 175.993 176.519 0.259 0.000 1.049 226 W CA -1.249 56.237 57.345 0.236 0.000 1.230 226 W CB 1.183 30.735 29.460 0.153 0.000 1.408 226 W HN 0.308 nan 8.180 nan 0.000 0.492 227 R N 2.691 123.422 120.500 0.385 0.000 2.340 227 R HA 0.144 4.484 4.340 0.000 0.000 0.300 227 R C 0.297 176.823 176.300 0.377 0.000 1.069 227 R CA -0.112 56.167 56.100 0.299 0.000 0.984 227 R CB 0.990 31.424 30.300 0.225 0.000 1.003 227 R HN 0.682 nan 8.270 nan 0.000 0.459 228 N N 1.124 120.050 118.700 0.376 0.000 2.420 228 N HA 0.018 4.758 4.740 0.000 0.000 0.185 228 N C 0.014 175.608 175.510 0.140 0.000 1.033 228 N CA 0.745 54.096 53.050 0.502 0.000 0.879 228 N CB 0.095 39.059 38.487 0.795 0.000 1.071 228 N HN 0.286 nan 8.380 nan 0.000 0.437 229 F N 1.120 120.813 119.950 -0.428 0.000 2.611 229 F HA 0.700 5.227 4.527 0.000 0.000 0.374 229 F C 0.211 175.801 175.800 -0.350 0.000 1.110 229 F CA -1.957 55.600 58.000 -0.737 0.000 1.090 229 F CB 0.252 38.541 39.000 -1.183 0.000 1.388 229 F HN -0.021 nan 8.300 nan 0.000 0.501 230 A N 1.535 123.827 122.820 -0.880 0.000 2.567 230 A HA 0.061 4.381 4.320 0.000 0.000 0.236 230 A C 0.192 177.519 177.584 -0.429 0.000 1.088 230 A CA -0.016 51.567 52.037 -0.756 0.000 0.776 230 A CB -0.541 17.766 19.000 -1.156 0.000 1.033 230 A HN 0.687 nan 8.150 nan 0.000 0.513 231 D N -0.717 119.529 120.400 -0.256 0.000 2.364 231 D HA 0.170 4.810 4.640 0.000 0.000 0.236 231 D C -0.137 176.105 176.300 -0.095 0.000 1.221 231 D CA 0.633 54.571 54.000 -0.103 0.000 0.891 231 D CB 0.747 41.549 40.800 0.003 0.000 1.190 231 D HN 0.466 nan 8.370 nan 0.000 0.449 232 I N 0.727 121.304 120.570 0.012 0.000 2.525 232 I HA 0.128 4.298 4.170 0.000 0.000 0.301 232 I C -0.234 175.902 176.117 0.031 0.000 0.992 232 I CA -0.556 60.757 61.300 0.021 0.000 1.162 232 I CB 1.371 39.420 38.000 0.082 0.000 1.332 232 I HN 0.196 nan 8.210 nan 0.000 0.458 233 D N 3.716 124.120 120.400 0.007 0.000 2.627 233 D HA 0.224 4.864 4.640 0.000 0.000 0.259 233 D C -0.780 175.526 176.300 0.011 0.000 1.164 233 D CA -0.144 53.859 54.000 0.006 0.000 1.087 233 D CB 0.879 41.676 40.800 -0.005 0.000 1.217 233 D HN 0.422 nan 8.370 nan 0.000 0.630 234 D N 0.079 120.492 120.400 0.021 0.000 3.072 234 D HA 0.151 4.791 4.640 0.000 0.000 0.250 234 D C -0.929 175.406 176.300 0.057 0.000 1.304 234 D CA -0.167 53.857 54.000 0.039 0.000 0.861 234 D CB -0.317 40.527 40.800 0.073 0.000 1.062 234 D HN 0.161 nan 8.370 nan 0.000 0.481 235 S N -0.238 115.494 115.700 0.054 0.000 2.594 235 S HA 0.127 4.598 4.470 0.000 0.000 0.296 235 S C 0.959 175.638 174.600 0.131 0.000 1.124 235 S CA -1.018 57.233 58.200 0.085 0.000 1.011 235 S CB 1.183 64.408 63.200 0.042 0.000 1.016 235 S HN 0.364 nan 8.310 nan 0.000 0.485 236 W N 4.645 125.936 121.300 -0.014 0.000 2.341 236 W HA -0.256 4.404 4.660 0.000 0.000 0.283 236 W C 1.453 177.975 176.519 0.005 0.000 1.215 236 W CA 1.876 59.212 57.345 -0.014 0.000 1.211 236 W CB -0.024 29.427 29.460 -0.015 0.000 1.131 236 W HN 0.923 nan 8.180 nan 0.000 0.552 237 K N 0.812 121.157 120.400 -0.093 0.000 1.985 237 K HA -0.259 4.061 4.320 0.000 0.000 0.210 237 K C 2.473 178.959 176.600 -0.191 0.000 1.047 237 K CA 2.429 58.597 56.287 -0.199 0.000 0.932 237 K CB -0.825 31.632 32.500 -0.072 0.000 0.716 237 K HN 0.041 nan 8.250 nan 0.000 0.439 238 S N 0.550 116.194 115.700 -0.094 0.000 2.353 238 S HA -0.167 4.304 4.470 0.000 0.000 0.222 238 S C 2.055 176.626 174.600 -0.048 0.000 1.035 238 S CA 1.379 59.539 58.200 -0.067 0.000 1.025 238 S CB -0.434 62.739 63.200 -0.044 0.000 0.902 238 S HN 0.348 nan 8.310 nan 0.000 0.440 239 I N 2.124 122.665 120.570 -0.048 0.000 2.074 239 I HA -0.253 3.917 4.170 0.000 0.000 0.238 239 I C 2.546 178.578 176.117 -0.142 0.000 1.037 239 I CA 1.956 63.240 61.300 -0.027 0.000 1.301 239 I CB -1.509 36.486 38.000 -0.009 0.000 1.016 239 I HN 0.449 nan 8.210 nan 0.000 0.400 240 K N 0.616 120.725 120.400 -0.485 0.000 2.089 240 K HA -0.227 4.093 4.320 0.000 0.000 0.210 240 K C 2.151 178.681 176.600 -0.117 0.000 1.048 240 K CA 2.259 58.264 56.287 -0.470 0.000 0.926 240 K CB -0.251 31.840 32.500 -0.681 0.000 0.714 240 K HN 0.529 nan 8.250 nan 0.000 0.448 241 S N 0.422 116.104 115.700 -0.031 0.000 2.414 241 S HA -0.053 4.417 4.470 0.000 0.000 0.227 241 S C 1.971 176.795 174.600 0.372 0.000 1.022 241 S CA 0.509 58.800 58.200 0.152 0.000 0.958 241 S CB -0.359 62.937 63.200 0.159 0.000 0.797 241 S HN 0.159 nan 8.310 nan 0.000 0.493 242 I N 1.977 122.758 120.570 0.352 0.000 2.090 242 I HA -0.174 3.996 4.170 0.000 0.000 0.236 242 I C 2.512 178.879 176.117 0.418 0.000 1.064 242 I CA 1.393 62.985 61.300 0.487 0.000 1.324 242 I CB -0.615 37.627 38.000 0.403 0.000 1.044 242 I HN 0.239 nan 8.210 nan 0.000 0.399 243 L N 0.324 121.713 121.223 0.277 0.000 1.978 243 L HA -0.303 4.037 4.340 0.000 0.000 0.218 243 L C 2.290 179.353 176.870 0.321 0.000 1.075 243 L CA 1.558 56.551 54.840 0.255 0.000 0.767 243 L CB -1.084 41.034 42.059 0.099 0.000 0.890 243 L HN 0.286 nan 8.230 nan 0.000 0.434 244 D N -0.874 119.663 120.400 0.227 0.000 2.158 244 D HA -0.260 4.380 4.640 0.000 0.000 0.197 244 D C 1.758 178.157 176.300 0.165 0.000 0.995 244 D CA 1.511 55.621 54.000 0.183 0.000 0.846 244 D CB -0.310 40.545 40.800 0.093 0.000 0.941 244 D HN 0.584 nan 8.370 nan 0.000 0.456 245 W N 1.019 122.296 121.300 -0.038 0.000 2.518 245 W HA -0.050 4.610 4.660 0.000 0.000 0.273 245 W C 1.913 178.386 176.519 -0.076 0.000 1.247 245 W CA 1.136 58.351 57.345 -0.217 0.000 1.288 245 W CB -0.090 28.924 29.460 -0.744 0.000 1.107 245 W HN -0.235 nan 8.180 nan 0.000 0.586 246 T N -0.052 114.539 114.554 0.062 0.000 2.668 246 T HA -0.232 4.118 4.350 0.000 0.000 0.258 246 T C 2.089 176.671 174.700 -0.196 0.000 1.051 246 T CA 2.417 64.424 62.100 -0.155 0.000 1.155 246 T CB -0.985 68.042 68.868 0.266 0.000 0.864 246 T HN 0.255 nan 8.240 nan 0.000 0.413 247 S N 1.387 117.135 115.700 0.080 0.000 2.407 247 S HA -0.211 4.259 4.470 0.000 0.000 0.235 247 S C 1.866 176.384 174.600 -0.137 0.000 1.036 247 S CA 1.342 59.510 58.200 -0.054 0.000 1.013 247 S CB -0.906 62.310 63.200 0.026 0.000 0.820 247 S HN 0.408 nan 8.310 nan 0.000 0.476 248 F N 4.027 123.801 119.950 -0.294 0.000 2.095 248 F HA 0.008 4.535 4.527 0.000 0.000 0.298 248 F C 1.124 176.698 175.800 -0.375 0.000 1.104 248 F CA 1.643 59.450 58.000 -0.323 0.000 1.232 248 F CB -0.241 38.548 39.000 -0.352 0.000 0.987 248 F HN 0.408 nan 8.300 nan 0.000 0.475 249 N N 0.975 119.342 118.700 -0.555 0.000 2.806 249 N HA 0.059 4.799 4.740 0.000 0.000 0.315 249 N C 0.615 175.863 175.510 -0.436 0.000 1.738 249 N CA 0.072 52.790 53.050 -0.553 0.000 0.993 249 N CB 0.040 38.236 38.487 -0.484 0.000 1.324 249 N HN 0.595 nan 8.380 nan 0.000 0.493 250 Q N 0.307 119.890 119.800 -0.362 0.000 2.163 250 Q HA 0.028 4.368 4.340 0.000 0.000 0.198 250 Q C 0.913 176.776 176.000 -0.228 0.000 0.954 250 Q CA 0.518 56.165 55.803 -0.259 0.000 0.851 250 Q CB -0.177 28.432 28.738 -0.213 0.000 0.928 250 Q HN 0.244 nan 8.270 nan 0.000 0.459 251 E N 1.328 121.378 120.200 -0.250 0.000 2.136 251 E HA -0.288 4.062 4.350 0.000 0.000 0.208 251 E C 2.090 178.579 176.600 -0.186 0.000 1.035 251 E CA 1.736 58.008 56.400 -0.212 0.000 0.838 251 E CB -0.304 29.264 29.700 -0.221 0.000 0.748 251 E HN 0.399 nan 8.360 nan 0.000 0.459 252 R N 0.758 121.131 120.500 -0.211 0.000 2.153 252 R HA -0.036 4.304 4.340 0.000 0.000 0.218 252 R C 2.404 178.516 176.300 -0.314 0.000 1.072 252 R CA 0.960 56.933 56.100 -0.212 0.000 0.990 252 R CB 0.103 30.310 30.300 -0.155 0.000 0.889 252 R HN 0.346 nan 8.270 nan 0.000 0.452 253 I N -3.089 117.305 120.570 -0.292 0.000 4.124 253 I HA 0.070 4.240 4.170 0.000 0.000 0.311 253 I C 1.907 177.986 176.117 -0.062 0.000 1.259 253 I CA 0.079 61.217 61.300 -0.270 0.000 1.315 253 I CB -0.227 37.612 38.000 -0.268 0.000 1.223 253 I HN -0.138 nan 8.210 nan 0.000 0.441 254 V N 0.073 119.960 119.914 -0.045 0.000 2.380 254 V HA -0.248 3.872 4.120 0.000 0.000 0.251 254 V C 1.851 177.981 176.094 0.060 0.000 1.063 254 V CA 2.453 64.777 62.300 0.041 0.000 1.055 254 V CB -1.124 30.728 31.823 0.048 0.000 0.657 254 V HN 0.336 nan 8.190 nan 0.000 0.455 255 D N 0.400 120.806 120.400 0.010 0.000 2.249 255 D HA 0.016 4.656 4.640 0.000 0.000 0.205 255 D C 2.175 178.495 176.300 0.035 0.000 0.962 255 D CA 1.329 55.338 54.000 0.015 0.000 0.860 255 D CB -0.063 40.724 40.800 -0.021 0.000 0.955 255 D HN 0.484 nan 8.370 nan 0.000 0.505 256 V N 1.022 120.965 119.914 0.049 0.000 2.626 256 V HA -0.069 4.051 4.120 0.000 0.000 0.252 256 V C 1.309 177.500 176.094 0.161 0.000 1.067 256 V CA 0.852 63.206 62.300 0.089 0.000 1.081 256 V CB -0.943 30.946 31.823 0.111 0.000 0.686 256 V HN 0.147 nan 8.190 nan 0.000 0.468 257 A N 0.202 123.133 122.820 0.185 0.000 2.409 257 A HA 0.623 4.943 4.320 0.000 0.000 0.267 257 A C 0.538 178.157 177.584 0.059 0.000 1.127 257 A CA 0.729 52.877 52.037 0.185 0.000 0.795 257 A CB -0.143 19.011 19.000 0.257 0.000 1.061 257 A HN 0.716 nan 8.150 nan 0.000 0.502 258 G N 1.825 110.510 108.800 -0.191 0.000 2.368 258 G HA2 0.501 4.461 3.960 0.000 0.000 0.293 258 G HA3 0.501 4.461 3.960 0.000 0.000 0.293 258 G C -3.432 171.008 174.900 -0.766 0.000 1.467 258 G CA -0.907 44.033 45.100 -0.267 0.000 0.804 258 G HN 0.434 nan 8.290 nan 0.000 0.535 259 P HA 0.059 nan 4.420 nan 0.000 0.255 259 P C 1.203 178.276 177.300 -0.378 0.000 1.114 259 P CA 2.756 65.699 63.100 -0.260 0.000 0.765 259 P CB 0.163 31.851 31.700 -0.020 0.000 0.694 260 G N 2.235 110.806 108.800 -0.382 0.000 2.176 260 G HA2 -0.098 3.863 3.960 0.000 0.000 0.253 260 G HA3 -0.098 3.863 3.960 0.000 0.000 0.253 260 G C 0.353 175.037 174.900 -0.361 0.000 0.979 260 G CA -0.225 44.735 45.100 -0.233 0.000 0.641 260 G HN 0.960 nan 8.290 nan 0.000 0.530 261 G N -0.930 107.379 108.800 -0.817 0.000 2.711 261 G HA2 0.543 4.503 3.960 0.000 0.000 0.288 261 G HA3 0.543 4.503 3.960 0.000 0.000 0.288 261 G C -0.818 173.525 174.900 -0.928 0.000 1.451 261 G CA -0.507 44.298 45.100 -0.491 0.000 1.186 261 G HN 0.520 nan 8.290 nan 0.000 0.560 262 W N 0.911 121.831 121.300 -0.634 0.000 2.864 262 W HA 0.482 5.142 4.660 0.000 0.000 0.343 262 W C -0.076 175.713 176.519 -1.217 0.000 1.109 262 W CA -1.188 55.785 57.345 -0.619 0.000 1.192 262 W CB 1.619 30.899 29.460 -0.300 0.000 1.426 262 W HN 0.237 nan 8.180 nan 0.000 0.529 263 N N 2.239 120.761 118.700 -0.296 0.000 2.442 263 N HA 0.015 4.755 4.740 0.000 0.000 0.265 263 N C -1.084 174.324 175.510 -0.171 0.000 1.138 263 N CA 0.207 53.132 53.050 -0.208 0.000 0.956 263 N CB 0.779 39.369 38.487 0.172 0.000 1.067 263 N HN 0.377 nan 8.380 nan 0.000 0.474 264 D N 2.749 123.064 120.400 -0.141 0.000 2.412 264 D HA 0.233 4.873 4.640 0.000 0.000 0.224 264 D C -1.936 174.390 176.300 0.043 0.000 1.093 264 D CA -1.981 51.981 54.000 -0.062 0.000 0.850 264 D CB 1.358 42.154 40.800 -0.008 0.000 1.046 264 D HN 0.276 nan 8.370 nan 0.000 0.507 265 P HA 0.187 nan 4.420 nan 0.000 0.258 265 P C -0.498 176.909 177.300 0.178 0.000 1.416 265 P CA -0.240 62.840 63.100 -0.034 0.000 0.927 265 P CB 0.290 31.701 31.700 -0.481 0.000 1.444 266 D N -0.701 119.829 120.400 0.216 0.000 10.640 266 D HA -0.155 4.485 4.640 0.000 0.000 0.360 266 D C -0.037 176.555 176.300 0.486 0.000 3.073 266 D CA 0.364 54.544 54.000 0.302 0.000 2.519 266 D CB -0.637 40.291 40.800 0.214 0.000 1.179 266 D HN -0.051 nan 8.370 nan 0.000 0.978 267 M N 0.476 120.270 119.600 0.323 0.000 2.246 267 M HA 0.047 4.527 4.480 0.000 0.000 0.327 267 M C 0.391 176.743 176.300 0.087 0.000 1.090 267 M CA 0.403 55.854 55.300 0.251 0.000 1.087 267 M CB 0.151 32.826 32.600 0.125 0.000 1.587 267 M HN 0.191 nan 8.290 nan 0.000 0.444 268 L N 3.374 124.597 121.223 -0.001 0.000 2.433 268 L HA 0.049 4.389 4.340 0.000 0.000 0.275 268 L C 0.940 177.708 176.870 -0.170 0.000 1.128 268 L CA -0.409 54.296 54.840 -0.225 0.000 0.875 268 L CB 0.302 42.276 42.059 -0.142 0.000 1.171 268 L HN 0.716 nan 8.230 nan 0.000 0.463 269 V N 1.888 121.678 119.914 -0.207 0.000 3.596 269 V HA 0.199 4.319 4.120 0.000 0.000 0.289 269 V C 0.901 176.907 176.094 -0.146 0.000 1.336 269 V CA -0.181 62.031 62.300 -0.148 0.000 1.137 269 V CB -0.472 31.286 31.823 -0.108 0.000 0.966 269 V HN 0.497 nan 8.190 nan 0.000 0.428 270 I N 2.501 122.979 120.570 -0.154 0.000 2.648 270 I HA 0.509 4.679 4.170 0.000 0.000 0.284 270 I C 1.510 177.575 176.117 -0.087 0.000 1.153 270 I CA 1.580 62.816 61.300 -0.105 0.000 1.426 270 I CB 0.583 38.538 38.000 -0.075 0.000 1.381 270 I HN 0.448 nan 8.210 nan 0.000 0.571 271 G N 3.752 112.502 108.800 -0.084 0.000 2.284 271 G HA2 -0.214 3.746 3.960 0.000 0.000 0.201 271 G HA3 -0.214 3.746 3.960 0.000 0.000 0.201 271 G C 0.505 175.245 174.900 -0.267 0.000 0.998 271 G CA -0.380 44.660 45.100 -0.099 0.000 0.651 271 G HN 0.526 nan 8.290 nan 0.000 0.489 272 N N -0.305 118.186 118.700 -0.348 0.000 2.483 272 N HA 0.591 5.331 4.740 0.000 0.000 0.278 272 N C 1.107 176.178 175.510 -0.733 0.000 1.355 272 N CA 0.766 53.375 53.050 -0.736 0.000 0.896 272 N CB -0.282 37.952 38.487 -0.422 0.000 1.100 272 N HN 0.151 nan 8.380 nan 0.000 0.460 273 F N -1.021 118.914 119.950 -0.024 0.000 2.667 273 F HA 0.368 4.895 4.527 0.000 0.000 0.288 273 F C 2.187 177.982 175.800 -0.008 0.000 1.086 273 F CA -0.159 57.829 58.000 -0.019 0.000 1.297 273 F CB -0.603 38.374 39.000 -0.038 0.000 1.059 273 F HN 0.384 nan 8.300 nan 0.000 0.624 274 G N 1.328 110.229 108.800 0.168 0.000 2.448 274 G HA2 0.088 4.048 3.960 0.000 0.000 0.218 274 G HA3 0.088 4.048 3.960 0.000 0.000 0.218 274 G C 0.610 175.563 174.900 0.087 0.000 1.135 274 G CA 0.317 45.489 45.100 0.121 0.000 0.784 274 G HN 0.092 nan 8.290 nan 0.000 0.543 275 L N 1.742 122.998 121.223 0.056 0.000 2.309 275 L HA 0.417 4.757 4.340 0.000 0.000 0.282 275 L C 0.614 177.491 176.870 0.012 0.000 1.036 275 L CA -0.857 54.002 54.840 0.031 0.000 0.806 275 L CB 1.925 43.988 42.059 0.008 0.000 1.220 275 L HN 0.123 nan 8.230 nan 0.000 0.429 276 S N 1.217 116.902 115.700 -0.025 0.000 2.608 276 S HA 0.025 4.495 4.470 0.000 0.000 0.261 276 S C 1.012 175.637 174.600 0.042 0.000 1.314 276 S CA -0.642 57.561 58.200 0.005 0.000 0.992 276 S CB 0.842 64.009 63.200 -0.054 0.000 0.935 276 S HN 0.899 nan 8.310 nan 0.000 0.564 277 W N 2.389 123.639 121.300 -0.084 0.000 2.289 277 W HA -0.301 4.359 4.660 0.000 0.000 0.331 277 W C 1.609 178.068 176.519 -0.100 0.000 1.283 277 W CA 2.233 59.532 57.345 -0.075 0.000 1.252 277 W CB -0.825 28.602 29.460 -0.056 0.000 1.153 277 W HN 0.784 nan 8.180 nan 0.000 0.467 278 N N 0.488 119.042 118.700 -0.242 0.000 2.272 278 N HA -0.235 4.506 4.740 0.000 0.000 0.185 278 N C 1.608 176.858 175.510 -0.434 0.000 1.014 278 N CA 1.969 54.770 53.050 -0.415 0.000 0.870 278 N CB -0.612 37.728 38.487 -0.244 0.000 0.975 278 N HN 0.521 nan 8.380 nan 0.000 0.433 279 Q N 0.776 120.333 119.800 -0.405 0.000 2.230 279 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 279 Q C 1.841 177.707 176.000 -0.223 0.000 0.963 279 Q CA 0.840 56.414 55.803 -0.382 0.000 0.866 279 Q CB 0.039 28.550 28.738 -0.379 0.000 0.931 279 Q HN 0.428 nan 8.270 nan 0.000 0.452 280 Q N -0.193 119.455 119.800 -0.253 0.000 2.172 280 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 280 Q C 2.297 178.089 176.000 -0.347 0.000 0.964 280 Q CA 1.516 57.173 55.803 -0.243 0.000 0.855 280 Q CB -0.054 28.589 28.738 -0.157 0.000 0.918 280 Q HN 0.437 nan 8.270 nan 0.000 0.444 281 V N -2.229 117.365 119.914 -0.532 0.000 2.283 281 V HA -0.191 3.929 4.120 0.000 0.000 0.243 281 V C 1.970 177.908 176.094 -0.261 0.000 1.039 281 V CA 2.047 64.065 62.300 -0.471 0.000 1.016 281 V CB -1.218 30.244 31.823 -0.602 0.000 0.650 281 V HN 0.184 nan 8.190 nan 0.000 0.449 282 T N -0.094 114.324 114.554 -0.226 0.000 2.685 282 T HA -0.318 4.032 4.350 0.000 0.000 0.268 282 T C 1.966 176.628 174.700 -0.064 0.000 1.034 282 T CA 2.530 64.571 62.100 -0.098 0.000 1.149 282 T CB -0.424 68.447 68.868 0.004 0.000 0.860 282 T HN 0.674 nan 8.240 nan 0.000 0.449 283 Q N -0.543 119.183 119.800 -0.123 0.000 2.079 283 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 283 Q C 2.317 178.213 176.000 -0.173 0.000 0.974 283 Q CA 1.330 56.996 55.803 -0.227 0.000 0.840 283 Q CB -0.144 28.350 28.738 -0.406 0.000 0.898 283 Q HN 0.386 nan 8.270 nan 0.000 0.430 284 M N 0.229 119.742 119.600 -0.145 0.000 2.077 284 M HA -0.077 4.403 4.480 0.000 0.000 0.261 284 M C 1.971 178.285 176.300 0.024 0.000 1.070 284 M CA 1.879 57.143 55.300 -0.061 0.000 1.125 284 M CB -0.822 31.732 32.600 -0.076 0.000 1.339 284 M HN 0.197 nan 8.290 nan 0.000 0.409 285 A N -0.015 122.793 122.820 -0.020 0.000 1.869 285 A HA -0.210 4.110 4.320 0.000 0.000 0.218 285 A C 2.082 179.690 177.584 0.040 0.000 1.203 285 A CA 2.262 54.299 52.037 0.000 0.000 0.638 285 A CB -1.368 17.608 19.000 -0.040 0.000 0.831 285 A HN 0.526 nan 8.150 nan 0.000 0.450 286 L N -2.050 119.195 121.223 0.037 0.000 2.465 286 L HA -0.099 4.241 4.340 0.000 0.000 0.224 286 L C 2.258 179.244 176.870 0.194 0.000 1.145 286 L CA 0.730 55.575 54.840 0.009 0.000 0.834 286 L CB -0.339 41.587 42.059 -0.222 0.000 0.944 286 L HN 0.595 nan 8.230 nan 0.000 0.451 287 W N -0.802 120.450 121.300 -0.079 0.000 2.453 287 W HA -0.082 4.578 4.660 0.000 0.000 0.289 287 W C 2.365 178.848 176.519 -0.059 0.000 1.215 287 W CA 0.623 57.937 57.345 -0.052 0.000 1.297 287 W CB 0.114 29.551 29.460 -0.038 0.000 1.113 287 W HN 0.206 nan 8.180 nan 0.000 0.551 288 A N 0.450 123.365 122.820 0.157 0.000 1.854 288 A HA -0.172 4.148 4.320 0.000 0.000 0.214 288 A C 1.756 179.355 177.584 0.024 0.000 1.192 288 A CA 1.258 53.324 52.037 0.050 0.000 0.611 288 A CB -0.991 18.037 19.000 0.045 0.000 0.832 288 A HN 0.038 nan 8.150 nan 0.000 0.442 289 I N -0.040 120.560 120.570 0.049 0.000 2.087 289 I HA -0.304 3.866 4.170 0.000 0.000 0.240 289 I C 2.498 178.658 176.117 0.071 0.000 1.054 289 I CA 1.883 63.225 61.300 0.070 0.000 1.311 289 I CB -1.234 36.836 38.000 0.116 0.000 1.024 289 I HN 0.368 nan 8.210 nan 0.000 0.402 290 M N -0.127 119.500 119.600 0.046 0.000 2.700 290 M HA 0.016 4.496 4.480 0.000 0.000 0.249 290 M C 0.988 177.273 176.300 -0.024 0.000 1.082 290 M CA 0.767 56.086 55.300 0.031 0.000 1.077 290 M CB -0.235 32.314 32.600 -0.086 0.000 1.477 290 M HN 0.392 nan 8.290 nan 0.000 0.529 291 A N 0.730 123.512 122.820 -0.064 0.000 2.791 291 A HA -0.100 4.220 4.320 0.000 0.000 0.292 291 A C 0.467 177.905 177.584 -0.244 0.000 1.487 291 A CA 0.512 52.461 52.037 -0.147 0.000 0.760 291 A CB -2.181 16.811 19.000 -0.015 0.000 1.031 291 A HN 0.648 nan 8.150 nan 0.000 0.503 292 A N 0.479 123.128 122.820 -0.286 0.000 2.340 292 A HA 0.684 5.004 4.320 0.000 0.000 0.268 292 A C -1.352 176.009 177.584 -0.372 0.000 1.100 292 A CA -1.100 50.709 52.037 -0.379 0.000 0.803 292 A CB 0.128 18.718 19.000 -0.682 0.000 1.043 292 A HN 0.509 nan 8.150 nan 0.000 0.488 293 P HA 0.170 nan 4.420 nan 0.000 0.270 293 P C -0.927 176.221 177.300 -0.254 0.000 1.223 293 P CA 0.252 63.064 63.100 -0.481 0.000 0.785 293 P CB 0.407 31.733 31.700 -0.624 0.000 0.923 294 L N 2.330 123.369 121.223 -0.307 0.000 2.337 294 L HA 0.412 4.752 4.340 0.000 0.000 0.269 294 L C -0.186 176.655 176.870 -0.048 0.000 1.018 294 L CA -0.281 54.550 54.840 -0.016 0.000 0.876 294 L CB -0.012 42.102 42.059 0.092 0.000 1.236 294 L HN 0.262 nan 8.230 nan 0.000 0.436 295 F N 3.296 123.370 119.950 0.207 0.000 2.308 295 F HA 0.433 4.960 4.527 0.000 0.000 0.370 295 F C 0.643 176.466 175.800 0.038 0.000 1.100 295 F CA -0.735 57.358 58.000 0.155 0.000 1.108 295 F CB 1.240 40.304 39.000 0.107 0.000 1.293 295 F HN 0.349 nan 8.300 nan 0.000 0.478 296 M N 2.514 122.227 119.600 0.188 0.000 2.238 296 M HA 0.100 4.580 4.480 0.000 0.000 0.350 296 M C 0.223 176.286 176.300 -0.395 0.000 1.321 296 M CA 0.396 55.641 55.300 -0.091 0.000 1.097 296 M CB 0.872 33.366 32.600 -0.176 0.000 1.713 296 M HN 0.365 nan 8.290 nan 0.000 0.455 297 S N 4.029 119.505 115.700 -0.374 0.000 2.718 297 S HA 0.580 5.050 4.470 0.000 0.000 0.294 297 S C -1.360 173.071 174.600 -0.283 0.000 1.157 297 S CA -0.779 57.099 58.200 -0.536 0.000 1.121 297 S CB 0.069 63.107 63.200 -0.270 0.000 1.015 297 S HN 0.857 nan 8.310 nan 0.000 0.479 298 N N 1.605 120.214 118.700 -0.152 0.000 3.043 298 N HA 0.213 4.953 4.740 0.000 0.000 0.243 298 N C -2.083 173.746 175.510 0.531 0.000 1.347 298 N CA -0.807 52.328 53.050 0.141 0.000 0.896 298 N CB 0.503 38.992 38.487 0.003 0.000 1.501 298 N HN 0.222 nan 8.380 nan 0.000 0.504 299 D N 0.697 121.328 120.400 0.385 0.000 2.339 299 D HA 0.138 4.778 4.640 0.000 0.000 0.256 299 D C 0.546 177.002 176.300 0.259 0.000 1.214 299 D CA -0.305 53.978 54.000 0.471 0.000 0.877 299 D CB 0.788 41.837 40.800 0.415 0.000 1.111 299 D HN 0.489 nan 8.370 nan 0.000 0.478 300 L N 4.334 125.665 121.223 0.179 0.000 2.291 300 L HA -0.014 4.326 4.340 0.000 0.000 0.214 300 L C 2.235 179.132 176.870 0.045 0.000 1.120 300 L CA 1.200 56.053 54.840 0.022 0.000 0.799 300 L CB -0.281 41.666 42.059 -0.187 0.000 0.925 300 L HN 0.353 nan 8.230 nan 0.000 0.446 301 R N -1.530 118.975 120.500 0.007 0.000 2.299 301 R HA 0.097 4.437 4.340 0.000 0.000 0.197 301 R C -0.261 175.753 176.300 -0.477 0.000 0.971 301 R CA 0.391 56.371 56.100 -0.200 0.000 1.030 301 R CB 0.100 30.254 30.300 -0.243 0.000 0.932 301 R HN 0.332 nan 8.270 nan 0.000 0.477 302 H N -0.592 118.524 119.070 0.077 0.000 3.021 302 H HA 0.281 4.837 4.556 0.000 0.000 0.293 302 H C -1.336 174.019 175.328 0.046 0.000 1.244 302 H CA -0.487 55.597 56.048 0.060 0.000 1.596 302 H CB 0.767 30.564 29.762 0.059 0.000 1.720 302 H HN 0.026 nan 8.280 nan 0.000 0.537 303 I N 2.068 122.718 120.570 0.133 0.000 2.722 303 I HA 0.236 4.406 4.170 0.000 0.000 0.295 303 I C -0.203 175.972 176.117 0.097 0.000 1.161 303 I CA -0.534 60.832 61.300 0.111 0.000 1.032 303 I CB 1.867 39.961 38.000 0.157 0.000 1.244 303 I HN 0.441 nan 8.210 nan 0.000 0.421 304 S N 7.000 122.743 115.700 0.071 0.000 2.564 304 S HA 0.345 4.815 4.470 0.000 0.000 0.278 304 S C -1.856 172.776 174.600 0.053 0.000 1.333 304 S CA -0.827 57.402 58.200 0.049 0.000 1.048 304 S CB 0.795 64.012 63.200 0.028 0.000 0.900 304 S HN 0.531 nan 8.310 nan 0.000 0.505 305 P HA -0.236 nan 4.420 nan 0.000 0.217 305 P C 1.644 178.949 177.300 0.008 0.000 1.162 305 P CA 1.327 64.429 63.100 0.003 0.000 0.901 305 P CB -0.091 31.593 31.700 -0.026 0.000 0.793 306 Q N -0.630 119.151 119.800 -0.033 0.000 2.096 306 Q HA -0.289 4.051 4.340 0.000 0.000 0.218 306 Q C 2.249 178.339 176.000 0.149 0.000 1.069 306 Q CA 2.959 58.736 55.803 -0.043 0.000 0.927 306 Q CB -1.712 27.007 28.738 -0.032 0.000 1.064 306 Q HN 0.331 nan 8.270 nan 0.000 0.445 307 A N -0.342 122.582 122.820 0.174 0.000 1.903 307 A HA -0.101 4.219 4.320 0.000 0.000 0.213 307 A C 2.028 179.751 177.584 0.231 0.000 1.185 307 A CA 1.486 53.659 52.037 0.226 0.000 0.628 307 A CB -0.461 18.634 19.000 0.158 0.000 0.830 307 A HN 0.358 nan 8.150 nan 0.000 0.446 308 K N 0.065 120.593 120.400 0.213 0.000 2.000 308 K HA -0.221 4.099 4.320 0.000 0.000 0.218 308 K C 2.185 178.832 176.600 0.079 0.000 1.053 308 K CA 1.699 58.106 56.287 0.200 0.000 0.946 308 K CB -0.476 32.066 32.500 0.070 0.000 0.723 308 K HN 0.326 nan 8.250 nan 0.000 0.446 309 A N 1.868 124.717 122.820 0.048 0.000 1.958 309 A HA -0.220 4.100 4.320 0.000 0.000 0.221 309 A C 2.230 179.889 177.584 0.124 0.000 1.178 309 A CA 1.714 53.781 52.037 0.051 0.000 0.642 309 A CB -0.705 18.319 19.000 0.041 0.000 0.816 309 A HN 0.489 nan 8.150 nan 0.000 0.453 310 L N -0.918 120.426 121.223 0.203 0.000 2.005 310 L HA -0.135 4.205 4.340 0.000 0.000 0.207 310 L C 2.519 179.498 176.870 0.181 0.000 1.072 310 L CA 1.681 56.647 54.840 0.210 0.000 0.744 310 L CB -0.423 41.780 42.059 0.240 0.000 0.895 310 L HN 0.433 nan 8.230 nan 0.000 0.433 311 L N -0.539 120.824 121.223 0.234 0.000 2.189 311 L HA -0.256 4.084 4.340 0.000 0.000 0.214 311 L C 1.669 178.782 176.870 0.406 0.000 1.097 311 L CA 1.252 56.296 54.840 0.340 0.000 0.764 311 L CB -0.239 42.105 42.059 0.475 0.000 0.900 311 L HN 0.423 nan 8.230 nan 0.000 0.436 312 Q N -0.951 118.985 119.800 0.226 0.000 2.206 312 Q HA 0.076 4.416 4.340 0.000 0.000 0.265 312 Q C -0.342 175.714 176.000 0.093 0.000 0.866 312 Q CA -0.259 55.629 55.803 0.141 0.000 1.073 312 Q CB 0.336 29.015 28.738 -0.100 0.000 1.165 312 Q HN 0.194 nan 8.270 nan 0.000 0.465 313 D N 1.058 121.527 120.400 0.115 0.000 2.338 313 D HA 0.013 4.653 4.640 0.000 0.000 0.255 313 D C 0.578 176.914 176.300 0.060 0.000 1.237 313 D CA 0.239 54.287 54.000 0.080 0.000 0.883 313 D CB 1.092 41.943 40.800 0.084 0.000 1.087 313 D HN -0.057 nan 8.370 nan 0.000 0.485 314 K N 2.657 123.081 120.400 0.040 0.000 1.987 314 K HA -0.161 4.159 4.320 0.000 0.000 0.216 314 K C 1.426 178.041 176.600 0.025 0.000 1.051 314 K CA 1.613 57.916 56.287 0.026 0.000 0.942 314 K CB 0.089 32.600 32.500 0.018 0.000 0.722 314 K HN 0.478 nan 8.250 nan 0.000 0.444 315 D N -0.096 120.323 120.400 0.031 0.000 2.133 315 D HA -0.179 4.461 4.640 0.000 0.000 0.192 315 D C 1.886 178.204 176.300 0.030 0.000 1.001 315 D CA 1.769 55.788 54.000 0.033 0.000 0.844 315 D CB -0.342 40.483 40.800 0.042 0.000 0.944 315 D HN 0.051 nan 8.370 nan 0.000 0.447 316 V N 1.103 121.039 119.914 0.036 0.000 2.548 316 V HA -0.165 3.955 4.120 0.000 0.000 0.249 316 V C 2.538 178.645 176.094 0.021 0.000 1.055 316 V CA 0.827 63.148 62.300 0.034 0.000 1.065 316 V CB -0.381 31.467 31.823 0.042 0.000 0.681 316 V HN 0.122 nan 8.190 nan 0.000 0.462 317 I N 0.697 121.277 120.570 0.017 0.000 2.113 317 I HA -0.219 3.951 4.170 0.000 0.000 0.238 317 I C 2.788 178.883 176.117 -0.037 0.000 1.070 317 I CA 1.427 62.715 61.300 -0.019 0.000 1.332 317 I CB -0.774 37.205 38.000 -0.036 0.000 1.044 317 I HN 0.264 nan 8.210 nan 0.000 0.402 318 A N 1.353 124.159 122.820 -0.023 0.000 1.883 318 A HA -0.351 3.969 4.320 0.000 0.000 0.232 318 A C 2.230 179.801 177.584 -0.023 0.000 1.671 318 A CA 2.829 54.855 52.037 -0.018 0.000 0.748 318 A CB -1.500 17.500 19.000 0.001 0.000 0.850 318 A HN 0.459 nan 8.150 nan 0.000 0.488 319 I N -0.044 120.521 120.570 -0.009 0.000 2.163 319 I HA -0.293 3.877 4.170 0.000 0.000 0.243 319 I C 2.520 178.616 176.117 -0.035 0.000 1.085 319 I CA 1.668 62.962 61.300 -0.010 0.000 1.347 319 I CB -0.514 37.493 38.000 0.012 0.000 1.044 319 I HN 0.629 nan 8.210 nan 0.000 0.408 320 N N 0.790 119.463 118.700 -0.044 0.000 2.149 320 N HA -0.232 4.508 4.740 0.000 0.000 0.188 320 N C 1.558 176.979 175.510 -0.149 0.000 1.019 320 N CA 1.397 54.393 53.050 -0.090 0.000 0.857 320 N CB 0.047 38.485 38.487 -0.082 0.000 0.997 320 N HN 0.412 nan 8.380 nan 0.000 0.426 321 Q N 0.953 120.683 119.800 -0.117 0.000 2.246 321 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 321 Q C -0.677 175.282 176.000 -0.069 0.000 0.883 321 Q CA -0.147 55.583 55.803 -0.121 0.000 0.952 321 Q CB -0.303 28.378 28.738 -0.096 0.000 1.078 321 Q HN 0.402 nan 8.270 nan 0.000 0.493 322 D N 1.374 121.742 120.400 -0.053 0.000 2.493 322 D HA -0.048 4.592 4.640 0.000 0.000 0.240 322 D C -1.479 174.824 176.300 0.006 0.000 1.142 322 D CA -0.992 52.994 54.000 -0.023 0.000 0.872 322 D CB 1.155 41.937 40.800 -0.031 0.000 1.173 322 D HN -0.054 nan 8.370 nan 0.000 0.467 323 P HA -0.127 nan 4.420 nan 0.000 0.220 323 P C 1.621 178.957 177.300 0.061 0.000 1.148 323 P CA 0.210 63.336 63.100 0.044 0.000 0.803 323 P CB 0.092 31.811 31.700 0.031 0.000 0.782 324 L N -0.235 121.008 121.223 0.032 0.000 2.013 324 L HA -0.129 4.211 4.340 0.000 0.000 0.212 324 L C 1.403 178.317 176.870 0.073 0.000 1.073 324 L CA 2.638 57.494 54.840 0.026 0.000 0.753 324 L CB -1.615 40.429 42.059 -0.026 0.000 0.890 324 L HN 0.337 nan 8.230 nan 0.000 0.432 325 G N 0.644 109.511 108.800 0.112 0.000 2.182 325 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 325 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 325 G C 0.176 175.206 174.900 0.216 0.000 1.042 325 G CA 0.158 45.409 45.100 0.252 0.000 0.775 325 G HN 0.367 nan 8.290 nan 0.000 0.501 326 K N 0.201 120.664 120.400 0.104 0.000 2.201 326 K HA 0.324 4.644 4.320 0.000 0.000 0.278 326 K C 0.662 177.327 176.600 0.109 0.000 1.027 326 K CA -0.484 55.857 56.287 0.090 0.000 0.909 326 K CB 1.418 33.927 32.500 0.014 0.000 1.062 326 K HN 0.521 nan 8.250 nan 0.000 0.465 327 Q N 0.675 120.568 119.800 0.154 0.000 2.394 327 Q HA 0.214 4.554 4.340 0.000 0.000 0.248 327 Q C 0.374 176.463 176.000 0.147 0.000 0.992 327 Q CA -0.177 55.719 55.803 0.155 0.000 0.888 327 Q CB 0.897 29.743 28.738 0.179 0.000 1.257 327 Q HN 0.789 nan 8.270 nan 0.000 0.462 328 G N 0.870 109.739 108.800 0.115 0.000 2.535 328 G HA2 0.425 4.385 3.960 0.000 0.000 0.282 328 G HA3 0.425 4.385 3.960 0.000 0.000 0.282 328 G C -1.240 173.736 174.900 0.128 0.000 1.350 328 G CA 0.062 45.177 45.100 0.025 0.000 1.039 328 G HN 0.723 nan 8.290 nan 0.000 0.509 329 Y N -4.242 116.108 120.300 0.084 0.000 2.895 329 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 329 Y C -0.741 174.857 175.900 -0.504 0.000 1.363 329 Y CA -1.299 56.696 58.100 -0.176 0.000 1.085 329 Y CB 1.071 39.450 38.460 -0.135 0.000 1.500 329 Y HN 0.498 nan 8.280 nan 0.000 0.442 330 Q N 1.685 121.198 119.800 -0.478 0.000 2.430 330 Q HA 0.336 4.676 4.340 0.000 0.000 0.245 330 Q C -0.086 175.785 176.000 -0.216 0.000 1.021 330 Q CA -0.465 54.841 55.803 -0.828 0.000 0.867 330 Q CB 1.455 29.546 28.738 -1.079 0.000 1.210 330 Q HN 0.872 nan 8.270 nan 0.000 0.487 331 L N 3.931 125.112 121.223 -0.070 0.000 2.027 331 L HA 0.019 4.359 4.340 0.000 0.000 0.206 331 L C 0.586 177.440 176.870 -0.027 0.000 1.074 331 L CA 1.721 56.598 54.840 0.062 0.000 0.745 331 L CB 0.131 42.237 42.059 0.079 0.000 0.898 331 L HN 0.503 nan 8.230 nan 0.000 0.433 332 R N -1.290 119.180 120.500 -0.049 0.000 2.799 332 R HA 0.415 4.755 4.340 0.000 0.000 0.270 332 R C -1.598 174.696 176.300 -0.011 0.000 1.010 332 R CA -0.626 55.464 56.100 -0.016 0.000 0.916 332 R CB 1.420 31.739 30.300 0.031 0.000 1.228 332 R HN 0.139 nan 8.270 nan 0.000 0.469 333 Q N 0.806 120.617 119.800 0.019 0.000 2.647 333 Q HA 0.476 4.816 4.340 0.000 0.000 0.283 333 Q C -1.598 174.444 176.000 0.070 0.000 0.943 333 Q CA 0.054 55.887 55.803 0.049 0.000 0.813 333 Q CB 2.292 31.055 28.738 0.041 0.000 1.477 333 Q HN 0.889 nan 8.270 nan 0.000 0.393 334 G N 1.864 110.721 108.800 0.094 0.000 2.362 334 G HA2 0.177 4.138 3.960 0.000 0.000 0.656 334 G HA3 0.177 4.138 3.960 0.000 0.000 0.656 334 G C -0.663 174.330 174.900 0.155 0.000 1.376 334 G CA 0.347 45.508 45.100 0.102 0.000 0.971 334 G HN 0.984 nan 8.290 nan 0.000 0.636 335 D N -0.051 120.428 120.400 0.132 0.000 2.870 335 D HA -0.191 4.449 4.640 0.000 0.000 0.228 335 D C 0.939 177.266 176.300 0.044 0.000 1.147 335 D CA 1.931 56.026 54.000 0.158 0.000 0.757 335 D CB -1.076 39.916 40.800 0.321 0.000 1.091 335 D HN 1.196 nan 8.370 nan 0.000 0.429 336 N N -1.163 117.533 118.700 -0.008 0.000 2.710 336 N HA -0.252 4.488 4.740 0.000 0.000 0.249 336 N C -0.639 174.718 175.510 -0.256 0.000 1.059 336 N CA 1.509 54.495 53.050 -0.108 0.000 0.720 336 N CB -1.251 37.139 38.487 -0.162 0.000 0.983 336 N HN 0.478 nan 8.380 nan 0.000 0.544 337 F N 0.183 120.119 119.950 -0.024 0.000 2.593 337 F HA 0.453 4.980 4.527 0.000 0.000 0.320 337 F C 0.534 176.283 175.800 -0.086 0.000 1.060 337 F CA -0.695 57.235 58.000 -0.116 0.000 0.940 337 F CB 1.961 40.762 39.000 -0.333 0.000 1.268 337 F HN -0.219 nan 8.300 nan 0.000 0.475 338 E N 1.206 121.520 120.200 0.189 0.000 2.275 338 E HA 0.489 4.839 4.350 0.000 0.000 0.270 338 E C -1.646 175.080 176.600 0.210 0.000 0.882 338 E CA -0.707 55.823 56.400 0.217 0.000 0.758 338 E CB 2.853 32.781 29.700 0.381 0.000 1.195 338 E HN 0.227 nan 8.360 nan 0.000 0.419 339 V N 3.722 123.728 119.914 0.154 0.000 2.357 339 V HA 0.358 4.478 4.120 0.000 0.000 0.284 339 V C -0.905 175.293 176.094 0.173 0.000 1.018 339 V CA -0.662 61.737 62.300 0.166 0.000 0.841 339 V CB 0.197 32.055 31.823 0.057 0.000 0.991 339 V HN 0.578 nan 8.190 nan 0.000 0.437 340 W N 3.046 124.349 121.300 0.004 0.000 2.578 340 W HA 0.769 5.429 4.660 0.000 0.000 0.353 340 W C 0.188 176.671 176.519 -0.060 0.000 1.088 340 W CA -0.865 56.470 57.345 -0.016 0.000 1.235 340 W CB 1.133 30.595 29.460 0.003 0.000 1.362 340 W HN 0.662 nan 8.180 nan 0.000 0.592 341 E N 0.668 120.875 120.200 0.012 0.000 2.375 341 E HA 0.568 4.918 4.350 0.000 0.000 0.280 341 E C -1.485 175.006 176.600 -0.182 0.000 0.972 341 E CA -1.293 55.089 56.400 -0.029 0.000 0.782 341 E CB 2.344 32.033 29.700 -0.018 0.000 1.229 341 E HN 0.422 nan 8.360 nan 0.000 0.439 342 R N 2.228 122.748 120.500 0.033 0.000 2.561 342 R HA 0.449 4.789 4.340 0.000 0.000 0.297 342 R C -2.715 173.533 176.300 -0.087 0.000 0.969 342 R CA -2.221 53.861 56.100 -0.031 0.000 0.879 342 R CB 2.073 32.369 30.300 -0.006 0.000 1.178 342 R HN 0.441 nan 8.270 nan 0.000 0.445 343 P HA 0.251 nan 4.420 nan 0.000 0.286 343 P C -0.874 176.111 177.300 -0.526 0.000 1.269 343 P CA -0.270 62.170 63.100 -1.100 0.000 0.787 343 P CB 1.137 31.991 31.700 -1.409 0.000 0.920 344 L N 1.400 122.347 121.223 -0.459 0.000 2.313 344 L HA 0.566 4.906 4.340 0.000 0.000 0.268 344 L C 1.000 177.751 176.870 -0.198 0.000 1.010 344 L CA -1.105 53.603 54.840 -0.219 0.000 0.814 344 L CB 1.150 43.144 42.059 -0.108 0.000 1.304 344 L HN 0.322 nan 8.230 nan 0.000 0.441 345 S N -0.542 115.097 115.700 -0.102 0.000 2.579 345 S HA 0.432 4.902 4.470 0.000 0.000 0.275 345 S C 0.939 175.518 174.600 -0.035 0.000 1.345 345 S CA 0.110 58.272 58.200 -0.065 0.000 1.031 345 S CB 0.983 64.166 63.200 -0.028 0.000 0.892 345 S HN 1.265 nan 8.310 nan 0.000 0.529 346 G N 0.819 109.611 108.800 -0.013 0.000 2.132 346 G HA2 -0.191 3.769 3.960 0.000 0.000 0.234 346 G HA3 -0.191 3.769 3.960 0.000 0.000 0.234 346 G C 0.417 175.345 174.900 0.046 0.000 0.989 346 G CA -0.230 44.882 45.100 0.019 0.000 0.676 346 G HN 1.590 nan 8.290 nan 0.000 0.522 347 L N -3.395 117.851 121.223 0.038 0.000 4.613 347 L HA -0.163 4.177 4.340 0.000 0.000 0.409 347 L C 1.315 178.297 176.870 0.187 0.000 1.100 347 L CA 0.657 55.569 54.840 0.119 0.000 1.029 347 L CB -2.042 40.104 42.059 0.144 0.000 2.137 347 L HN 1.565 nan 8.230 nan 0.000 0.713 348 A N -1.001 121.865 122.820 0.076 0.000 2.286 348 A HA 0.695 5.015 4.320 0.000 0.000 0.286 348 A C -0.730 176.879 177.584 0.042 0.000 1.097 348 A CA 0.156 52.265 52.037 0.120 0.000 0.821 348 A CB 0.456 19.492 19.000 0.060 0.000 1.076 348 A HN 0.283 nan 8.150 nan 0.000 0.490 349 W N -1.058 120.269 121.300 0.046 0.000 3.296 349 W HA 0.561 5.221 4.660 0.000 0.000 0.314 349 W C -0.232 176.297 176.519 0.017 0.000 1.238 349 W CA -0.044 57.318 57.345 0.027 0.000 1.193 349 W CB 1.962 31.438 29.460 0.025 0.000 1.383 349 W HN 0.893 nan 8.180 nan 0.000 0.545 350 A N 2.035 125.004 122.820 0.248 0.000 2.276 350 A HA 0.803 5.123 4.320 0.000 0.000 0.316 350 A C -1.249 176.427 177.584 0.153 0.000 1.229 350 A CA -0.587 51.542 52.037 0.154 0.000 0.851 350 A CB 0.702 19.759 19.000 0.094 0.000 1.165 350 A HN 0.446 nan 8.150 nan 0.000 0.513 351 V N 2.131 122.110 119.914 0.107 0.000 2.409 351 V HA 0.635 4.755 4.120 0.000 0.000 0.291 351 V C 0.396 176.542 176.094 0.085 0.000 1.020 351 V CA -0.305 62.049 62.300 0.089 0.000 0.848 351 V CB 1.396 33.246 31.823 0.046 0.000 0.990 351 V HN 1.119 nan 8.190 nan 0.000 0.430 352 A N 7.170 130.063 122.820 0.122 0.000 2.271 352 A HA 0.881 5.201 4.320 0.000 0.000 0.317 352 A C -0.369 177.296 177.584 0.136 0.000 1.245 352 A CA -0.544 51.555 52.037 0.104 0.000 0.857 352 A CB 0.578 19.627 19.000 0.082 0.000 1.175 352 A HN 0.829 nan 8.150 nan 0.000 0.512 353 M N 4.170 123.822 119.600 0.087 0.000 2.125 353 M HA 0.450 4.930 4.480 0.000 0.000 0.321 353 M C -0.934 175.421 176.300 0.090 0.000 0.983 353 M CA 0.015 55.367 55.300 0.087 0.000 0.934 353 M CB 1.110 33.742 32.600 0.055 0.000 1.542 353 M HN 0.487 nan 8.290 nan 0.000 0.424 354 I N 2.473 123.115 120.570 0.120 0.000 2.577 354 I HA 0.348 4.518 4.170 0.000 0.000 0.300 354 I C 0.120 176.338 176.117 0.168 0.000 0.990 354 I CA -0.593 60.778 61.300 0.118 0.000 1.283 354 I CB 1.311 39.378 38.000 0.113 0.000 1.411 354 I HN 0.646 nan 8.210 nan 0.000 0.515 355 N N 3.883 122.639 118.700 0.092 0.000 2.524 355 N HA 0.282 5.022 4.740 0.000 0.000 0.261 355 N C 0.076 175.553 175.510 -0.054 0.000 0.998 355 N CA -0.575 52.435 53.050 -0.065 0.000 0.915 355 N CB 1.139 39.595 38.487 -0.052 0.000 1.187 355 N HN 0.380 nan 8.380 nan 0.000 0.507 356 R N 1.654 122.106 120.500 -0.080 0.000 2.280 356 R HA 0.083 4.423 4.340 0.000 0.000 0.195 356 R C -0.013 176.298 176.300 0.018 0.000 0.935 356 R CA 0.020 56.154 56.100 0.056 0.000 1.033 356 R CB -0.154 30.186 30.300 0.066 0.000 0.964 356 R HN 0.633 nan 8.270 nan 0.000 0.489 357 Q N 2.512 122.250 119.800 -0.103 0.000 2.239 357 Q HA -0.071 4.269 4.340 0.000 0.000 0.286 357 Q C -0.715 175.268 176.000 -0.029 0.000 1.102 357 Q CA 0.624 56.380 55.803 -0.078 0.000 0.936 357 Q CB 0.391 29.039 28.738 -0.150 0.000 1.127 357 Q HN 0.139 nan 8.270 nan 0.000 0.380 358 E N 6.008 126.218 120.200 0.016 0.000 2.079 358 E HA 0.444 4.794 4.350 0.000 0.000 0.252 358 E C -0.433 176.170 176.600 0.005 0.000 0.992 358 E CA -0.269 56.142 56.400 0.018 0.000 0.829 358 E CB 0.361 30.106 29.700 0.075 0.000 1.158 358 E HN 0.579 nan 8.360 nan 0.000 0.435 359 I N 0.015 120.578 120.570 -0.011 0.000 2.010 359 I HA 0.250 4.420 4.170 0.000 0.000 0.319 359 I C 0.137 176.249 176.117 -0.007 0.000 2.701 359 I CA 0.221 61.518 61.300 -0.005 0.000 0.947 359 I CB 0.810 38.811 38.000 0.000 0.000 2.027 359 I HN 0.651 nan 8.210 nan 0.000 0.685 360 G N 2.654 111.454 108.800 0.001 0.000 2.574 360 G HA2 0.090 4.050 3.960 0.000 0.000 0.282 360 G HA3 0.090 4.050 3.960 0.000 0.000 0.282 360 G C 0.161 175.068 174.900 0.011 0.000 1.257 360 G CA 0.267 45.373 45.100 0.009 0.000 0.956 360 G HN 1.681 nan 8.290 nan 0.000 0.560 361 G N -0.967 107.848 108.800 0.025 0.000 3.108 361 G HA2 0.753 4.713 3.960 0.000 0.000 0.268 361 G HA3 0.753 4.713 3.960 0.000 0.000 0.268 361 G C -2.875 172.060 174.900 0.058 0.000 1.361 361 G CA -0.532 44.591 45.100 0.038 0.000 1.047 361 G HN 0.677 nan 8.290 nan 0.000 0.540 362 P HA 0.103 nan 4.420 nan 0.000 0.259 362 P C -0.373 177.042 177.300 0.191 0.000 1.163 362 P CA 0.584 63.769 63.100 0.142 0.000 0.760 362 P CB 0.338 32.135 31.700 0.161 0.000 0.762 363 R N 1.472 122.096 120.500 0.207 0.000 2.664 363 R HA 0.554 4.894 4.340 0.000 0.000 0.286 363 R C 0.152 176.592 176.300 0.234 0.000 0.967 363 R CA -0.735 55.514 56.100 0.249 0.000 0.933 363 R CB 1.498 31.955 30.300 0.263 0.000 1.146 363 R HN 0.360 nan 8.270 nan 0.000 0.468 364 S N 1.926 117.675 115.700 0.080 0.000 2.537 364 S HA 0.337 4.807 4.470 0.000 0.000 0.275 364 S C -1.298 173.260 174.600 -0.071 0.000 1.272 364 S CA -0.375 57.687 58.200 -0.229 0.000 1.050 364 S CB 0.523 63.508 63.200 -0.358 0.000 0.961 364 S HN 0.534 nan 8.310 nan 0.000 0.496 365 Y N 2.895 122.977 120.300 -0.364 0.000 2.470 365 Y HA 0.562 5.112 4.550 0.000 0.000 0.341 365 Y C -0.573 175.112 175.900 -0.359 0.000 1.021 365 Y CA -0.304 57.448 58.100 -0.581 0.000 1.025 365 Y CB 2.020 39.797 38.460 -1.137 0.000 1.266 365 Y HN 0.892 nan 8.280 nan 0.000 0.448 366 T N 5.816 119.657 114.554 -1.187 0.000 2.952 366 T HA 0.812 5.162 4.350 0.000 0.000 0.305 366 T C -1.127 173.076 174.700 -0.829 0.000 1.064 366 T CA -0.605 61.051 62.100 -0.740 0.000 1.008 366 T CB 1.039 69.667 68.868 -0.400 0.000 1.078 366 T HN 0.838 nan 8.240 nan 0.000 0.459 367 I N -0.337 119.951 120.570 -0.470 0.000 2.994 367 I HA 0.866 5.036 4.170 0.000 0.000 0.306 367 I C -0.153 175.837 176.117 -0.212 0.000 1.195 367 I CA -1.938 59.175 61.300 -0.312 0.000 1.001 367 I CB 1.870 39.752 38.000 -0.198 0.000 1.244 367 I HN 0.871 nan 8.210 nan 0.000 0.437 368 A N 2.843 125.548 122.820 -0.192 0.000 2.454 368 A HA 0.412 4.732 4.320 0.000 0.000 0.260 368 A C 1.203 178.665 177.584 -0.204 0.000 1.106 368 A CA 0.038 51.961 52.037 -0.189 0.000 0.780 368 A CB 0.612 19.483 19.000 -0.214 0.000 1.044 368 A HN 1.376 nan 8.150 nan 0.000 0.498 369 V N 1.123 120.924 119.914 -0.189 0.000 2.828 369 V HA -0.159 3.961 4.120 0.000 0.000 0.260 369 V C 2.073 178.023 176.094 -0.241 0.000 1.101 369 V CA 2.238 64.425 62.300 -0.187 0.000 1.123 369 V CB -1.521 30.226 31.823 -0.127 0.000 0.704 369 V HN 1.079 nan 8.190 nan 0.000 0.493 370 A N 0.673 123.257 122.820 -0.394 0.000 2.032 370 A HA -0.150 4.170 4.320 0.000 0.000 0.221 370 A C 2.312 179.715 177.584 -0.302 0.000 1.165 370 A CA 2.326 54.017 52.037 -0.577 0.000 0.645 370 A CB -0.753 17.779 19.000 -0.779 0.000 0.807 370 A HN 0.691 nan 8.150 nan 0.000 0.453 371 S N -1.190 114.373 115.700 -0.229 0.000 2.556 371 S HA 0.305 4.775 4.470 0.000 0.000 0.216 371 S C -0.040 174.462 174.600 -0.163 0.000 0.970 371 S CA -0.286 57.818 58.200 -0.160 0.000 0.912 371 S CB -0.018 63.105 63.200 -0.129 0.000 0.790 371 S HN 0.254 nan 8.310 nan 0.000 0.504 372 L N 1.765 122.865 121.223 -0.204 0.000 2.289 372 L HA 0.578 4.918 4.340 0.000 0.000 0.285 372 L C 1.106 177.676 176.870 -0.499 0.000 1.049 372 L CA 0.303 54.979 54.840 -0.274 0.000 0.804 372 L CB 0.114 42.039 42.059 -0.222 0.000 1.195 372 L HN 0.317 nan 8.230 nan 0.000 0.428 373 G N 3.023 111.312 108.800 -0.852 0.000 2.272 373 G HA2 -0.328 3.632 3.960 0.000 0.000 0.280 373 G HA3 -0.328 3.632 3.960 0.000 0.000 0.280 373 G C 0.875 175.140 174.900 -1.060 0.000 1.067 373 G CA 0.616 44.493 45.100 -2.038 0.000 0.902 373 G HN 0.781 nan 8.290 nan 0.000 0.500 374 K N -2.729 117.383 120.400 -0.480 0.000 3.495 374 K HA -0.284 4.036 4.320 0.000 0.000 0.315 374 K C 1.771 178.338 176.600 -0.056 0.000 1.301 374 K CA 1.957 58.167 56.287 -0.129 0.000 0.985 374 K CB -1.461 31.068 32.500 0.049 0.000 1.244 374 K HN 2.281 nan 8.250 nan 0.000 0.433 375 G N -1.278 107.460 108.800 -0.103 0.000 2.192 375 G HA2 -0.240 3.720 3.960 0.000 0.000 0.193 375 G HA3 -0.240 3.720 3.960 0.000 0.000 0.193 375 G C 0.602 175.611 174.900 0.181 0.000 0.999 375 G CA 0.115 45.277 45.100 0.104 0.000 0.659 375 G HN 0.096 nan 8.290 nan 0.000 0.503 376 V N 1.320 121.264 119.914 0.051 0.000 2.278 376 V HA 0.487 4.607 4.120 0.000 0.000 0.238 376 V C 2.259 178.430 176.094 0.129 0.000 1.039 376 V CA 1.724 64.099 62.300 0.124 0.000 1.017 376 V CB -0.749 31.219 31.823 0.242 0.000 0.657 376 V HN 1.212 nan 8.190 nan 0.000 0.462 377 A N -1.187 121.677 122.820 0.073 0.000 2.546 377 A HA 0.211 4.531 4.320 0.000 0.000 0.243 377 A C 1.083 178.733 177.584 0.110 0.000 1.063 377 A CA 0.581 52.698 52.037 0.134 0.000 0.757 377 A CB -0.767 18.309 19.000 0.128 0.000 0.991 377 A HN 1.070 nan 8.150 nan 0.000 0.503 378 c N 0.424 119.133 118.600 0.181 0.000 5.094 378 c HA -0.098 4.472 4.570 0.000 0.000 0.230 378 c C 0.460 174.783 174.090 0.389 0.000 1.190 378 c CA 0.336 56.816 56.329 0.251 0.000 1.390 378 c CB -2.708 39.921 42.510 0.198 0.000 1.816 378 c HN 1.011 nan 8.230 nan 0.000 0.654 379 N N 1.315 120.138 118.700 0.206 0.000 2.476 379 N HA 0.438 5.178 4.740 0.000 0.000 0.257 379 N C -0.798 174.675 175.510 -0.062 0.000 0.970 379 N CA -1.656 51.329 53.050 -0.108 0.000 0.938 379 N CB 1.623 39.861 38.487 -0.415 0.000 1.144 379 N HN 0.339 nan 8.380 nan 0.000 0.500 380 P HA 0.251 nan 4.420 nan 0.000 0.245 380 P C -0.711 176.654 177.300 0.108 0.000 1.206 380 P CA 0.265 63.342 63.100 -0.039 0.000 0.781 380 P CB 0.619 32.291 31.700 -0.047 0.000 0.994 381 A N -0.675 122.228 122.820 0.139 0.000 2.583 381 A HA 0.581 4.901 4.320 0.000 0.000 0.292 381 A C -1.266 176.462 177.584 0.240 0.000 1.045 381 A CA -0.353 51.803 52.037 0.198 0.000 0.672 381 A CB 0.575 19.651 19.000 0.127 0.000 1.283 381 A HN 0.253 nan 8.150 nan 0.000 0.419 382 c N -1.346 117.447 118.600 0.323 0.000 2.994 382 c HA 0.864 5.434 4.570 0.000 0.000 0.305 382 c C -0.848 173.525 174.090 0.472 0.000 1.251 382 c CA -1.015 55.521 56.329 0.344 0.000 1.478 382 c CB 0.647 43.295 42.510 0.230 0.000 1.922 382 c HN 1.106 nan 8.230 nan 0.000 0.472 383 F N 2.212 122.348 119.950 0.310 0.000 2.385 383 F HA 0.720 5.248 4.527 0.000 0.000 0.360 383 F C -0.081 175.792 175.800 0.122 0.000 1.122 383 F CA -0.901 57.221 58.000 0.203 0.000 1.090 383 F CB 0.641 39.703 39.000 0.102 0.000 1.150 383 F HN 0.540 nan 8.300 nan 0.000 0.472 384 I N 5.661 126.070 120.570 -0.269 0.000 2.328 384 I HA 0.240 4.410 4.170 0.000 0.000 0.287 384 I C -0.106 175.904 176.117 -0.179 0.000 1.012 384 I CA -0.465 60.741 61.300 -0.158 0.000 1.195 384 I CB 1.358 39.202 38.000 -0.261 0.000 1.350 384 I HN 0.537 nan 8.210 nan 0.000 0.464 385 T N 3.228 117.794 114.554 0.021 0.000 2.855 385 T HA 0.348 4.698 4.350 0.000 0.000 0.281 385 T C -0.561 174.167 174.700 0.047 0.000 1.007 385 T CA -0.702 61.435 62.100 0.062 0.000 1.009 385 T CB 2.039 71.022 68.868 0.191 0.000 0.983 385 T HN 0.611 nan 8.240 nan 0.000 0.455 386 Q N 2.410 122.235 119.800 0.042 0.000 2.267 386 Q HA 0.376 4.716 4.340 0.000 0.000 0.255 386 Q C -0.378 175.655 176.000 0.055 0.000 0.923 386 Q CA -0.771 55.057 55.803 0.042 0.000 0.925 386 Q CB 1.071 29.835 28.738 0.043 0.000 1.195 386 Q HN 0.723 nan 8.270 nan 0.000 0.417 387 L N 3.661 124.915 121.223 0.052 0.000 2.467 387 L HA 0.285 4.625 4.340 0.000 0.000 0.213 387 L C -0.390 176.513 176.870 0.055 0.000 1.053 387 L CA 0.591 55.464 54.840 0.055 0.000 0.847 387 L CB 0.410 42.500 42.059 0.051 0.000 1.075 387 L HN 0.519 nan 8.230 nan 0.000 0.479 388 L N -0.731 120.517 121.223 0.042 0.000 2.393 388 L HA 0.457 4.797 4.340 0.000 0.000 0.260 388 L C -1.751 175.137 176.870 0.030 0.000 1.002 388 L CA -1.468 53.390 54.840 0.030 0.000 0.818 388 L CB 1.841 43.888 42.059 -0.020 0.000 1.369 388 L HN -0.262 nan 8.230 nan 0.000 0.412 389 P HA -0.043 nan 4.420 nan 0.000 0.221 389 P C 0.130 177.534 177.300 0.174 0.000 1.150 389 P CA 1.026 64.171 63.100 0.075 0.000 0.800 389 P CB 0.463 32.233 31.700 0.116 0.000 0.787 390 V N -3.350 116.645 119.914 0.134 0.000 3.001 390 V HA 0.604 4.725 4.120 0.000 0.000 0.314 390 V C -0.321 175.826 176.094 0.089 0.000 1.099 390 V CA -1.996 60.379 62.300 0.125 0.000 0.989 390 V CB 2.020 33.909 31.823 0.109 0.000 1.040 390 V HN -0.227 nan 8.190 nan 0.000 0.434 391 K N 2.904 123.353 120.400 0.080 0.000 2.349 391 K HA 0.545 4.865 4.320 0.000 0.000 0.289 391 K C -0.303 176.335 176.600 0.062 0.000 1.064 391 K CA 0.118 56.446 56.287 0.068 0.000 0.947 391 K CB 0.364 32.902 32.500 0.064 0.000 1.007 391 K HN 0.896 nan 8.250 nan 0.000 0.478 392 R N 3.817 124.355 120.500 0.063 0.000 2.518 392 R HA 0.173 4.513 4.340 0.000 0.000 0.287 392 R C -1.083 175.255 176.300 0.063 0.000 1.135 392 R CA -0.629 55.507 56.100 0.059 0.000 0.967 392 R CB 0.888 31.219 30.300 0.051 0.000 1.212 392 R HN 0.597 nan 8.270 nan 0.000 0.422 393 K N 3.790 124.241 120.400 0.084 0.000 2.489 393 K HA 0.142 4.462 4.320 0.000 0.000 0.278 393 K C -0.406 176.199 176.600 0.008 0.000 1.000 393 K CA 0.422 56.774 56.287 0.108 0.000 1.012 393 K CB 0.511 33.134 32.500 0.205 0.000 0.903 393 K HN 0.357 nan 8.250 nan 0.000 0.485 394 L N 1.320 122.473 121.223 -0.117 0.000 2.319 394 L HA 0.417 4.757 4.340 0.000 0.000 0.267 394 L C 1.184 177.809 176.870 -0.408 0.000 1.011 394 L CA -0.955 53.810 54.840 -0.125 0.000 0.818 394 L CB 1.570 43.648 42.059 0.031 0.000 1.316 394 L HN 0.747 nan 8.230 nan 0.000 0.432 395 G N 0.111 108.718 108.800 -0.323 0.000 2.268 395 G HA2 0.040 4.000 3.960 0.000 0.000 0.330 395 G HA3 0.040 4.000 3.960 0.000 0.000 0.330 395 G C -0.325 174.169 174.900 -0.676 0.000 1.413 395 G CA -0.065 44.772 45.100 -0.438 0.000 1.094 395 G HN 0.231 nan 8.290 nan 0.000 0.581 396 F N -2.071 117.757 119.950 -0.203 0.000 2.362 396 F HA 0.584 5.111 4.527 0.000 0.000 0.311 396 F C -0.338 175.368 175.800 -0.156 0.000 1.161 396 F CA 0.019 57.992 58.000 -0.045 0.000 1.085 396 F CB 1.147 40.213 39.000 0.109 0.000 1.311 396 F HN 0.190 nan 8.300 nan 0.000 0.524 397 Y N 0.418 120.867 120.300 0.249 0.000 2.379 397 Y HA 0.212 4.762 4.550 0.000 0.000 0.342 397 Y C -0.338 175.645 175.900 0.137 0.000 1.126 397 Y CA -1.086 57.085 58.100 0.119 0.000 1.310 397 Y CB 0.731 39.216 38.460 0.041 0.000 1.115 397 Y HN 0.425 nan 8.280 nan 0.000 0.505 398 E N 0.875 121.206 120.200 0.219 0.000 2.537 398 E HA -0.176 4.174 4.350 0.000 0.000 0.269 398 E C 0.547 177.299 176.600 0.253 0.000 1.038 398 E CA 0.583 57.102 56.400 0.198 0.000 0.977 398 E CB 0.380 30.158 29.700 0.130 0.000 0.973 398 E HN 0.661 nan 8.360 nan 0.000 0.456 399 W N 2.099 123.431 121.300 0.054 0.000 2.302 399 W HA -0.283 4.378 4.660 0.000 0.000 0.320 399 W C 2.079 178.615 176.519 0.028 0.000 1.241 399 W CA 2.729 60.094 57.345 0.033 0.000 1.264 399 W CB -0.997 28.473 29.460 0.016 0.000 1.154 399 W HN 0.688 nan 8.180 nan 0.000 0.483 400 T N -1.177 113.454 114.554 0.129 0.000 2.946 400 T HA -0.090 4.260 4.350 0.000 0.000 0.271 400 T C 0.990 175.667 174.700 -0.039 0.000 1.104 400 T CA 0.901 62.998 62.100 -0.006 0.000 1.114 400 T CB -0.931 67.968 68.868 0.052 0.000 0.867 400 T HN 0.088 nan 8.240 nan 0.000 0.513 401 S N 1.318 117.029 115.700 0.019 0.000 2.646 401 S HA 0.594 5.064 4.470 0.000 0.000 0.276 401 S C -0.125 174.498 174.600 0.038 0.000 1.222 401 S CA -1.263 56.967 58.200 0.050 0.000 1.014 401 S CB 1.252 64.520 63.200 0.114 0.000 0.991 401 S HN 0.438 nan 8.310 nan 0.000 0.533 402 R N 0.256 120.782 120.500 0.044 0.000 2.589 402 R HA 0.578 4.918 4.340 0.000 0.000 0.293 402 R C -1.078 175.279 176.300 0.095 0.000 0.963 402 R CA -0.894 55.203 56.100 -0.005 0.000 0.905 402 R CB 0.994 31.252 30.300 -0.069 0.000 1.144 402 R HN 0.625 nan 8.270 nan 0.000 0.459 403 L N 1.894 123.104 121.223 -0.023 0.000 2.265 403 L HA 0.451 4.791 4.340 0.000 0.000 0.289 403 L C -0.200 176.633 176.870 -0.062 0.000 1.033 403 L CA -0.515 54.310 54.840 -0.025 0.000 0.814 403 L CB 0.925 42.814 42.059 -0.283 0.000 1.203 403 L HN 0.497 nan 8.230 nan 0.000 0.423 404 R N 3.378 123.882 120.500 0.006 0.000 2.490 404 R HA 0.720 5.060 4.340 0.000 0.000 0.278 404 R C -0.825 175.466 176.300 -0.015 0.000 1.069 404 R CA 0.115 56.191 56.100 -0.040 0.000 1.080 404 R CB 1.052 31.361 30.300 0.014 0.000 1.030 404 R HN 0.815 nan 8.270 nan 0.000 0.491 405 S N 1.114 116.767 115.700 -0.079 0.000 2.543 405 S HA 0.285 4.755 4.470 0.000 0.000 0.274 405 S C -1.955 172.578 174.600 -0.112 0.000 1.149 405 S CA -0.788 57.413 58.200 0.001 0.000 0.866 405 S CB 0.638 63.863 63.200 0.042 0.000 1.111 405 S HN 0.686 nan 8.310 nan 0.000 0.457 406 H N 2.945 122.066 119.070 0.085 0.000 2.623 406 H HA 0.438 4.994 4.556 0.000 0.000 0.299 406 H C -0.791 174.610 175.328 0.122 0.000 1.052 406 H CA -0.221 55.893 56.048 0.110 0.000 1.231 406 H CB 0.468 30.279 29.762 0.082 0.000 1.389 406 H HN 0.297 nan 8.280 nan 0.000 0.469 407 I N 2.941 123.649 120.570 0.231 0.000 2.437 407 I HA 0.063 4.233 4.170 0.000 0.000 0.298 407 I C 0.560 176.766 176.117 0.149 0.000 0.984 407 I CA -0.663 60.752 61.300 0.192 0.000 1.214 407 I CB 0.890 39.030 38.000 0.235 0.000 1.365 407 I HN 0.404 nan 8.210 nan 0.000 0.469 408 N N 6.131 124.880 118.700 0.082 0.000 2.530 408 N HA 0.255 4.995 4.740 0.000 0.000 0.273 408 N C -2.504 172.991 175.510 -0.024 0.000 1.173 408 N CA -1.790 51.279 53.050 0.032 0.000 0.967 408 N CB 0.286 38.780 38.487 0.012 0.000 1.109 408 N HN 0.237 nan 8.380 nan 0.000 0.453 409 P HA -0.044 nan 4.420 nan 0.000 0.258 409 P C 0.567 177.764 177.300 -0.172 0.000 1.187 409 P CA 0.824 63.873 63.100 -0.086 0.000 0.767 409 P CB 0.059 31.718 31.700 -0.069 0.000 0.770 410 T N -0.647 113.798 114.554 -0.182 0.000 7.776 410 T HA -0.199 4.151 4.350 0.000 0.000 0.302 410 T C 0.861 175.297 174.700 -0.439 0.000 2.093 410 T CA 1.015 62.861 62.100 -0.423 0.000 3.360 410 T CB -2.329 65.928 68.868 -1.017 0.000 1.793 410 T HN 0.589 nan 8.240 nan 0.000 1.076 411 G N 0.241 108.887 108.800 -0.257 0.000 2.611 411 G HA2 0.539 4.499 3.960 0.000 0.000 0.273 411 G HA3 0.539 4.499 3.960 0.000 0.000 0.273 411 G C -0.403 174.438 174.900 -0.097 0.000 1.305 411 G CA 0.336 45.316 45.100 -0.200 0.000 1.010 411 G HN 0.873 nan 8.290 nan 0.000 0.509 412 T N -1.100 113.399 114.554 -0.091 0.000 2.956 412 T HA 0.425 4.775 4.350 0.000 0.000 0.312 412 T C -0.801 173.884 174.700 -0.025 0.000 1.151 412 T CA -0.345 61.732 62.100 -0.039 0.000 1.024 412 T CB 2.016 70.847 68.868 -0.061 0.000 1.140 412 T HN 0.344 nan 8.240 nan 0.000 0.473 413 V N 3.352 123.277 119.914 0.019 0.000 2.427 413 V HA 0.613 4.733 4.120 0.000 0.000 0.286 413 V C -0.710 175.400 176.094 0.026 0.000 1.034 413 V CA -0.701 61.617 62.300 0.031 0.000 0.893 413 V CB 1.495 33.354 31.823 0.060 0.000 0.982 413 V HN 0.682 nan 8.190 nan 0.000 0.452 414 L N 6.851 128.088 121.223 0.023 0.000 2.342 414 L HA 0.605 4.945 4.340 0.000 0.000 0.276 414 L C -0.788 176.102 176.870 0.034 0.000 0.997 414 L CA 0.169 55.025 54.840 0.027 0.000 0.838 414 L CB 1.200 43.270 42.059 0.017 0.000 1.224 414 L HN 0.503 nan 8.230 nan 0.000 0.416 415 L N 3.944 125.187 121.223 0.035 0.000 2.331 415 L HA 0.583 4.923 4.340 0.000 0.000 0.275 415 L C -0.275 176.626 176.870 0.051 0.000 1.022 415 L CA -0.609 54.247 54.840 0.027 0.000 0.812 415 L CB 1.813 43.867 42.059 -0.009 0.000 1.257 415 L HN 0.600 nan 8.230 nan 0.000 0.435 416 Q N 2.056 121.892 119.800 0.060 0.000 2.331 416 Q HA 0.558 4.898 4.340 0.000 0.000 0.267 416 Q C -1.697 174.365 176.000 0.104 0.000 1.006 416 Q CA -0.835 55.024 55.803 0.093 0.000 0.818 416 Q CB 1.875 30.673 28.738 0.100 0.000 1.276 416 Q HN 0.402 nan 8.270 nan 0.000 0.450 417 L N 3.395 124.700 121.223 0.137 0.000 2.313 417 L HA 0.464 4.804 4.340 0.000 0.000 0.283 417 L C -0.300 176.700 176.870 0.217 0.000 1.013 417 L CA -0.275 54.655 54.840 0.150 0.000 0.816 417 L CB 1.605 43.734 42.059 0.116 0.000 1.236 417 L HN 0.525 nan 8.230 nan 0.000 0.419 418 E N 1.902 122.246 120.200 0.240 0.000 2.244 418 E HA 0.381 4.731 4.350 0.000 0.000 0.266 418 E C -0.923 175.833 176.600 0.260 0.000 0.914 418 E CA -0.613 55.934 56.400 0.246 0.000 0.794 418 E CB 2.318 32.176 29.700 0.264 0.000 1.210 418 E HN 0.501 nan 8.360 nan 0.000 0.414 419 N N 0.117 118.947 118.700 0.217 0.000 2.515 419 N HA 0.355 5.095 4.740 0.000 0.000 0.279 419 N C -0.906 174.717 175.510 0.189 0.000 1.164 419 N CA 0.202 53.372 53.050 0.199 0.000 0.982 419 N CB 0.799 39.383 38.487 0.163 0.000 1.170 419 N HN 0.296 nan 8.380 nan 0.000 0.474 420 T N 1.770 116.424 114.554 0.167 0.000 3.738 420 T HA 0.136 4.486 4.350 0.000 0.000 0.427 420 T C -0.113 174.634 174.700 0.079 0.000 1.072 420 T CA 0.081 62.256 62.100 0.125 0.000 1.040 420 T CB -0.096 68.888 68.868 0.193 0.000 1.331 420 T HN 0.830 nan 8.240 nan 0.000 0.428 421 M N 2.203 121.814 119.600 0.018 0.000 2.828 421 M HA -0.179 4.301 4.480 0.000 0.000 0.155 421 M C 0.327 176.583 176.300 -0.074 0.000 0.686 421 M CA 2.441 57.732 55.300 -0.015 0.000 0.593 421 M CB -1.173 31.432 32.600 0.008 0.000 2.171 421 M HN 0.814 nan 8.290 nan 0.000 0.262 422 Q N 0.000 119.720 119.800 -0.134 0.000 2.315 422 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 422 Q CA 0.000 55.632 55.803 -0.285 0.000 1.022 422 Q CB 0.000 28.479 28.738 -0.432 0.000 1.108 422 Q HN 0.000 nan 8.270 nan 0.000 0.481