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 3lxb_1_A 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 cSWPAYMWPF 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 QMSLK 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 0.000 176.898 176.870 0.046 0.000 1.165 32 L CA 0.000 54.893 54.840 0.088 0.000 0.813 32 L CB 0.000 42.161 42.059 0.170 0.000 0.961 33 D N 2.351 122.759 120.400 0.013 0.000 2.994 33 D HA 0.217 4.820 4.640 -0.061 0.000 0.240 33 D C 0.490 176.803 176.300 0.022 0.000 1.195 33 D CA 0.274 54.278 54.000 0.007 0.000 0.957 33 D CB 0.116 40.906 40.800 -0.016 0.000 1.105 33 D HN 0.562 nan 8.370 nan 0.000 0.477 34 N N 0.100 118.828 118.700 0.046 0.000 2.204 34 N HA 0.128 4.831 4.740 -0.061 0.000 0.219 34 N C 1.352 176.901 175.510 0.065 0.000 1.151 34 N CA 0.183 53.267 53.050 0.055 0.000 0.867 34 N CB 0.249 38.779 38.487 0.071 0.000 1.043 34 N HN 0.159 nan 8.380 nan 0.000 0.516 35 G N 0.266 109.102 108.800 0.061 0.000 2.189 35 G HA2 -0.288 3.636 3.960 -0.061 0.000 0.267 35 G HA3 -0.288 3.636 3.960 -0.061 0.000 0.267 35 G C -0.244 174.715 174.900 0.097 0.000 0.975 35 G CA 0.795 45.936 45.100 0.068 0.000 0.644 35 G HN 0.379 nan 8.290 nan 0.000 0.537 36 L N -0.776 120.517 121.223 0.116 0.000 2.387 36 L HA 0.664 4.968 4.340 -0.061 0.000 0.266 36 L C 1.599 178.581 176.870 0.187 0.000 1.059 36 L CA -0.499 54.435 54.840 0.156 0.000 0.801 36 L CB 1.327 43.487 42.059 0.168 0.000 1.223 36 L HN 1.130 nan 8.230 nan 0.000 0.456 37 A N 1.032 123.994 122.820 0.237 0.000 2.466 37 A HA -0.188 4.095 4.320 -0.061 0.000 0.295 37 A C 1.394 179.235 177.584 0.428 0.000 1.465 37 A CA 0.456 52.702 52.037 0.348 0.000 0.744 37 A CB -1.046 18.224 19.000 0.451 0.000 1.098 37 A HN 0.739 nan 8.150 nan 0.000 0.402 38 R N 0.012 120.691 120.500 0.299 0.000 2.189 38 R HA 0.007 4.311 4.340 -0.061 0.000 0.218 38 R C 1.208 177.771 176.300 0.438 0.000 1.074 38 R CA 1.554 57.821 56.100 0.279 0.000 0.991 38 R CB -0.811 29.589 30.300 0.165 0.000 0.883 38 R HN 1.148 nan 8.270 nan 0.000 0.457 39 T N -1.911 112.850 114.554 0.344 0.000 2.924 39 T HA 0.536 4.849 4.350 -0.061 0.000 0.291 39 T C -2.946 171.669 174.700 -0.142 0.000 1.045 39 T CA -2.693 59.491 62.100 0.139 0.000 1.015 39 T CB 2.829 71.683 68.868 -0.023 0.000 1.103 39 T HN -0.264 nan 8.240 nan 0.000 0.496 40 P HA 0.112 nan 4.420 nan 0.000 0.263 40 P C -0.004 177.025 177.300 -0.452 0.000 1.175 40 P CA 0.151 62.627 63.100 -1.040 0.000 0.761 40 P CB -0.075 30.976 31.700 -1.082 0.000 0.794 41 T N 4.702 119.059 114.554 -0.328 0.000 2.916 41 T HA 0.235 4.548 4.350 -0.061 0.000 0.303 41 T C 0.520 174.885 174.700 -0.558 0.000 1.025 41 T CA 0.278 62.202 62.100 -0.293 0.000 1.142 41 T CB -0.133 68.642 68.868 -0.155 0.000 0.947 41 T HN 0.274 nan 8.240 nan 0.000 0.544 42 M N 1.943 121.309 119.600 -0.391 0.000 2.598 42 M HA 0.683 5.126 4.480 -0.061 0.000 0.317 42 M C 0.663 176.878 176.300 -0.142 0.000 1.179 42 M CA -0.424 54.635 55.300 -0.402 0.000 0.936 42 M CB 2.457 34.849 32.600 -0.347 0.000 1.713 42 M HN 0.911 nan 8.290 nan 0.000 0.460 43 G N 0.642 109.478 108.800 0.060 0.000 2.399 43 G HA2 0.264 4.188 3.960 -0.061 0.000 0.256 43 G HA3 0.264 4.188 3.960 -0.061 0.000 0.256 43 G C -2.900 172.367 174.900 0.611 0.000 1.236 43 G CA -0.794 44.602 45.100 0.493 0.000 0.914 43 G HN 0.746 nan 8.290 nan 0.000 0.482 44 W N -0.026 121.560 121.300 0.477 0.000 2.957 44 W HA 0.756 5.379 4.660 -0.063 0.000 0.336 44 W C -1.696 175.021 176.519 0.329 0.000 1.087 44 W CA -0.923 56.592 57.345 0.283 0.000 1.235 44 W CB 2.009 31.513 29.460 0.073 0.000 1.399 44 W HN 0.589 nan 8.180 nan 0.000 0.480 45 L N 6.398 127.432 121.223 -0.316 0.000 2.410 45 L HA 0.316 4.620 4.340 -0.061 0.000 0.270 45 L C 1.222 177.652 176.870 -0.733 0.000 0.983 45 L CA -0.489 54.170 54.840 -0.302 0.000 0.822 45 L CB 1.249 43.174 42.059 -0.224 0.000 1.285 45 L HN 0.729 nan 8.230 nan 0.000 0.409 46 H N 3.667 122.500 119.070 -0.395 0.000 2.524 46 H HA -0.113 4.406 4.556 -0.062 0.000 0.282 46 H C 1.273 176.612 175.328 0.018 0.000 1.016 46 H CA 0.947 56.816 56.048 -0.298 0.000 1.270 46 H CB -0.032 29.826 29.762 0.160 0.000 1.394 46 H HN 0.843 nan 8.280 nan 0.000 0.568 47 W N 2.565 123.562 121.300 -0.505 0.000 2.332 47 W HA -0.205 4.421 4.660 -0.058 0.000 0.321 47 W C 2.162 178.628 176.519 -0.088 0.000 1.219 47 W CA 1.850 58.987 57.345 -0.346 0.000 1.277 47 W CB -0.171 29.093 29.460 -0.327 0.000 1.161 47 W HN 0.257 nan 8.180 nan 0.000 0.476 48 E N 0.850 120.955 120.200 -0.158 0.000 2.118 48 E HA -0.264 4.049 4.350 -0.061 0.000 0.195 48 E C 2.123 178.551 176.600 -0.287 0.000 0.992 48 E CA 1.563 57.825 56.400 -0.229 0.000 0.804 48 E CB -0.278 29.374 29.700 -0.081 0.000 0.741 48 E HN 0.120 nan 8.360 nan 0.000 0.458 49 R N -0.950 119.396 120.500 -0.258 0.000 2.100 49 R HA 0.020 4.323 4.340 -0.061 0.000 0.220 49 R C 1.829 177.808 176.300 -0.534 0.000 1.091 49 R CA 1.263 57.132 56.100 -0.385 0.000 0.986 49 R CB -0.440 29.593 30.300 -0.445 0.000 0.888 49 R HN 0.153 nan 8.270 nan 0.000 0.444 50 F N -1.017 118.888 119.950 -0.075 0.000 2.712 50 F HA 0.389 4.880 4.527 -0.061 0.000 0.297 50 F C 1.056 176.778 175.800 -0.130 0.000 1.114 50 F CA 0.093 58.072 58.000 -0.035 0.000 1.305 50 F CB 0.125 39.152 39.000 0.045 0.000 1.086 50 F HN -0.146 nan 8.300 nan 0.000 0.599 51 M N -1.200 118.272 119.600 -0.212 0.000 7.319 51 M HA -0.400 4.044 4.480 -0.061 0.000 0.235 51 M C 0.240 176.422 176.300 -0.197 0.000 0.480 51 M CA 1.431 56.220 55.300 -0.853 0.000 1.311 51 M CB -1.313 30.841 32.600 -0.744 0.000 0.421 51 M HN 0.155 nan 8.290 nan 0.000 0.637 52 c N 2.361 120.915 118.600 -0.077 0.000 2.438 52 c HA 0.372 4.905 4.570 -0.061 0.000 0.366 52 c C 0.098 174.295 174.090 0.178 0.000 1.390 52 c CA -0.532 55.962 56.329 0.275 0.000 1.725 52 c CB -1.877 40.901 42.510 0.448 0.000 2.664 52 c HN 0.455 nan 8.230 nan 0.000 0.578 53 N N 1.477 120.250 118.700 0.121 0.000 2.402 53 N HA 0.210 4.914 4.740 -0.061 0.000 0.252 53 N C 0.507 176.074 175.510 0.095 0.000 1.118 53 N CA 0.110 53.213 53.050 0.090 0.000 0.945 53 N CB 0.449 38.981 38.487 0.074 0.000 1.147 53 N HN 0.626 nan 8.380 nan 0.000 0.495 54 L N 1.070 122.354 121.223 0.101 0.000 2.728 54 L HA 0.273 4.576 4.340 -0.061 0.000 0.238 54 L C 0.343 177.251 176.870 0.062 0.000 1.143 54 L CA -0.074 54.826 54.840 0.100 0.000 0.937 54 L CB 0.107 42.254 42.059 0.147 0.000 1.225 54 L HN 0.328 nan 8.230 nan 0.000 0.507 55 D N -0.135 120.292 120.400 0.045 0.000 2.524 55 D HA 0.146 4.750 4.640 -0.061 0.000 0.222 55 D C 0.798 177.105 176.300 0.012 0.000 1.142 55 D CA -0.212 53.805 54.000 0.028 0.000 0.973 55 D CB 0.763 41.578 40.800 0.024 0.000 1.025 55 D HN 0.097 nan 8.370 nan 0.000 0.519 56 c N 1.978 120.580 118.600 0.003 0.000 2.481 56 c HA 0.022 4.555 4.570 -0.061 0.000 0.275 56 c C 2.355 176.438 174.090 -0.012 0.000 1.419 56 c CA -0.072 56.248 56.329 -0.015 0.000 1.773 56 c CB -0.446 42.044 42.510 -0.032 0.000 1.862 56 c HN 0.645 nan 8.230 nan 0.000 0.530 57 Q N 0.836 120.634 119.800 -0.003 0.000 2.020 57 Q HA -0.128 4.175 4.340 -0.061 0.000 0.198 57 Q C 1.985 177.983 176.000 -0.003 0.000 0.974 57 Q CA 1.306 57.107 55.803 -0.003 0.000 0.829 57 Q CB 0.034 28.773 28.738 0.001 0.000 0.894 57 Q HN 0.614 nan 8.270 nan 0.000 0.433 58 E N 0.199 120.398 120.200 -0.001 0.000 2.250 58 E HA -0.018 4.295 4.350 -0.061 0.000 0.192 58 E C 0.021 176.619 176.600 -0.003 0.000 0.986 58 E CA 0.606 57.005 56.400 -0.002 0.000 0.849 58 E CB 0.455 30.154 29.700 -0.001 0.000 0.797 58 E HN 0.360 nan 8.360 nan 0.000 0.482 59 E N 1.107 121.307 120.200 -0.000 0.000 3.651 59 E HA 0.145 4.458 4.350 -0.061 0.000 0.220 59 E C -2.106 174.494 176.600 0.000 0.000 1.222 59 E CA -1.332 55.070 56.400 0.004 0.000 1.114 59 E CB 1.344 31.051 29.700 0.012 0.000 1.278 59 E HN 0.034 nan 8.360 nan 0.000 0.412 60 P HA -0.106 nan 4.420 nan 0.000 0.222 60 P C 0.388 177.670 177.300 -0.030 0.000 1.147 60 P CA 0.980 64.066 63.100 -0.024 0.000 0.790 60 P CB 0.468 32.153 31.700 -0.024 0.000 0.780 61 D N -0.724 119.674 120.400 -0.003 0.000 2.348 61 D HA -0.024 4.580 4.640 -0.061 0.000 0.211 61 D C 1.407 177.733 176.300 0.044 0.000 0.998 61 D CA 0.940 54.948 54.000 0.014 0.000 0.873 61 D CB -0.043 40.786 40.800 0.048 0.000 0.925 61 D HN 0.259 nan 8.370 nan 0.000 0.524 62 S N -1.029 114.712 115.700 0.067 0.000 2.847 62 S HA 0.121 4.554 4.470 -0.061 0.000 0.254 62 S C 0.731 175.393 174.600 0.104 0.000 1.039 62 S CA -0.731 57.584 58.200 0.191 0.000 1.113 62 S CB -1.057 62.328 63.200 0.308 0.000 1.092 62 S HN 0.303 nan 8.310 nan 0.000 0.620 63 c N 1.923 120.520 118.600 -0.004 0.000 2.534 63 c HA 0.693 5.226 4.570 -0.061 0.000 0.385 63 c C 0.629 174.655 174.090 -0.108 0.000 1.264 63 c CA -1.229 55.086 56.329 -0.023 0.000 2.342 63 c CB -0.719 41.777 42.510 -0.022 0.000 2.564 63 c HN 0.454 nan 8.230 nan 0.000 0.603 64 I N 4.528 125.063 120.570 -0.059 0.000 2.389 64 I HA 0.263 4.397 4.170 -0.061 0.000 0.295 64 I C 0.838 176.902 176.117 -0.088 0.000 1.117 64 I CA 1.073 62.343 61.300 -0.049 0.000 1.317 64 I CB -1.115 36.931 38.000 0.077 0.000 1.431 64 I HN 1.022 nan 8.210 nan 0.000 0.521 65 S N 3.890 119.436 115.700 -0.257 0.000 2.618 65 S HA 0.413 4.846 4.470 -0.061 0.000 0.277 65 S C 0.771 175.011 174.600 -0.600 0.000 1.138 65 S CA -0.777 57.032 58.200 -0.651 0.000 0.844 65 S CB 2.154 65.125 63.200 -0.381 0.000 1.127 65 S HN 0.615 nan 8.310 nan 0.000 0.474 66 E N 1.234 120.904 120.200 -0.884 0.000 2.118 66 E HA -0.232 4.081 4.350 -0.061 0.000 0.195 66 E C 1.650 178.182 176.600 -0.112 0.000 0.992 66 E CA 1.220 57.470 56.400 -0.249 0.000 0.804 66 E CB -0.311 29.315 29.700 -0.124 0.000 0.741 66 E HN 0.677 nan 8.360 nan 0.000 0.458 67 K N 0.501 120.783 120.400 -0.197 0.000 2.063 67 K HA -0.174 4.109 4.320 -0.061 0.000 0.208 67 K C 2.195 178.687 176.600 -0.180 0.000 1.048 67 K CA 1.174 57.355 56.287 -0.178 0.000 0.928 67 K CB -0.168 32.231 32.500 -0.168 0.000 0.713 67 K HN 0.150 nan 8.250 nan 0.000 0.442 68 L N 0.382 121.464 121.223 -0.236 0.000 2.012 68 L HA -0.148 4.155 4.340 -0.061 0.000 0.210 68 L C 1.828 178.443 176.870 -0.425 0.000 1.073 68 L CA 1.788 56.389 54.840 -0.399 0.000 0.748 68 L CB -0.477 41.211 42.059 -0.619 0.000 0.891 68 L HN 0.160 nan 8.230 nan 0.000 0.431 69 F N -1.314 118.529 119.950 -0.178 0.000 2.259 69 F HA -0.132 4.361 4.527 -0.056 0.000 0.298 69 F C 2.314 178.053 175.800 -0.102 0.000 1.088 69 F CA 1.165 59.095 58.000 -0.118 0.000 1.358 69 F CB -0.505 38.512 39.000 0.028 0.000 1.040 69 F HN 0.051 nan 8.300 nan 0.000 0.505 70 M N -0.321 119.311 119.600 0.053 0.000 2.132 70 M HA -0.182 4.261 4.480 -0.061 0.000 0.263 70 M C 2.042 178.367 176.300 0.043 0.000 1.065 70 M CA 1.644 56.969 55.300 0.043 0.000 1.122 70 M CB -0.520 31.922 32.600 -0.264 0.000 1.365 70 M HN 0.121 nan 8.290 nan 0.000 0.411 71 E N 0.146 120.294 120.200 -0.087 0.000 2.058 71 E HA -0.195 4.118 4.350 -0.061 0.000 0.194 71 E C 2.075 178.580 176.600 -0.159 0.000 0.997 71 E CA 1.208 57.541 56.400 -0.111 0.000 0.801 71 E CB -0.117 29.491 29.700 -0.153 0.000 0.746 71 E HN 0.425 nan 8.360 nan 0.000 0.450 72 M N 0.414 119.839 119.600 -0.292 0.000 2.117 72 M HA -0.110 4.333 4.480 -0.061 0.000 0.262 72 M C 2.474 178.606 176.300 -0.281 0.000 1.065 72 M CA 1.295 56.314 55.300 -0.468 0.000 1.114 72 M CB -1.183 30.855 32.600 -0.936 0.000 1.361 72 M HN 0.115 nan 8.290 nan 0.000 0.408 73 A N 0.283 123.032 122.820 -0.119 0.000 1.883 73 A HA -0.195 4.088 4.320 -0.061 0.000 0.217 73 A C 2.105 179.671 177.584 -0.031 0.000 1.186 73 A CA 1.940 53.959 52.037 -0.031 0.000 0.624 73 A CB -0.811 18.231 19.000 0.070 0.000 0.822 73 A HN 0.558 nan 8.150 nan 0.000 0.444 74 E N -0.281 119.924 120.200 0.010 0.000 2.070 74 E HA -0.210 4.104 4.350 -0.061 0.000 0.197 74 E C 1.952 178.552 176.600 0.001 0.000 1.004 74 E CA 1.535 57.938 56.400 0.005 0.000 0.805 74 E CB -0.328 29.395 29.700 0.038 0.000 0.744 74 E HN 0.624 nan 8.360 nan 0.000 0.451 75 L N 0.048 121.262 121.223 -0.015 0.000 2.156 75 L HA -0.134 4.169 4.340 -0.061 0.000 0.208 75 L C 2.508 179.475 176.870 0.163 0.000 1.095 75 L CA 0.704 55.567 54.840 0.037 0.000 0.770 75 L CB -0.218 41.831 42.059 -0.016 0.000 0.914 75 L HN 0.224 nan 8.230 nan 0.000 0.439 76 M N -1.003 118.648 119.600 0.084 0.000 2.202 76 M HA -0.206 4.238 4.480 -0.061 0.000 0.262 76 M C 2.126 178.564 176.300 0.232 0.000 1.063 76 M CA 1.422 56.847 55.300 0.209 0.000 1.097 76 M CB -0.267 32.371 32.600 0.063 0.000 1.382 76 M HN 0.123 nan 8.290 nan 0.000 0.413 77 V N -0.519 119.459 119.914 0.106 0.000 2.256 77 V HA -0.183 3.900 4.120 -0.061 0.000 0.240 77 V C 2.374 178.497 176.094 0.048 0.000 1.036 77 V CA 2.003 64.340 62.300 0.062 0.000 1.008 77 V CB -1.041 30.787 31.823 0.008 0.000 0.648 77 V HN 0.565 nan 8.190 nan 0.000 0.453 78 S N -0.113 115.610 115.700 0.038 0.000 2.442 78 S HA -0.142 4.292 4.470 -0.061 0.000 0.236 78 S C 1.520 176.116 174.600 -0.006 0.000 1.007 78 S CA 1.214 59.420 58.200 0.011 0.000 0.965 78 S CB -0.307 62.897 63.200 0.007 0.000 0.773 78 S HN 0.605 nan 8.310 nan 0.000 0.504 79 E N 0.674 120.885 120.200 0.018 0.000 2.476 79 E HA 0.264 4.577 4.350 -0.061 0.000 0.196 79 E C 1.250 177.651 176.600 -0.332 0.000 1.029 79 E CA 0.461 56.800 56.400 -0.102 0.000 0.896 79 E CB 0.182 29.901 29.700 0.032 0.000 1.012 79 E HN 0.683 nan 8.360 nan 0.000 0.475 80 G N 0.844 109.539 108.800 -0.176 0.000 2.143 80 G HA2 -0.278 3.645 3.960 -0.061 0.000 0.249 80 G HA3 -0.278 3.645 3.960 -0.061 0.000 0.249 80 G C 0.755 175.570 174.900 -0.142 0.000 0.981 80 G CA 0.376 45.371 45.100 -0.174 0.000 0.665 80 G HN 0.335 nan 8.290 nan 0.000 0.528 81 W N 0.305 121.649 121.300 0.073 0.000 2.358 81 W HA 0.085 4.708 4.660 -0.060 0.000 0.303 81 W C 2.575 179.226 176.519 0.221 0.000 1.208 81 W CA 1.534 58.976 57.345 0.162 0.000 1.274 81 W CB -0.147 29.356 29.460 0.071 0.000 1.138 81 W HN 0.350 nan 8.180 nan 0.000 0.515 82 K N 0.565 121.161 120.400 0.326 0.000 2.057 82 K HA -0.197 4.086 4.320 -0.061 0.000 0.207 82 K C 1.491 178.171 176.600 0.133 0.000 1.049 82 K CA 1.919 58.330 56.287 0.207 0.000 0.931 82 K CB -0.355 32.220 32.500 0.124 0.000 0.714 82 K HN 0.041 nan 8.250 nan 0.000 0.440 83 D N 0.201 120.654 120.400 0.089 0.000 2.144 83 D HA -0.129 4.474 4.640 -0.061 0.000 0.200 83 D C 1.712 178.031 176.300 0.032 0.000 0.978 83 D CA 1.225 55.247 54.000 0.037 0.000 0.833 83 D CB -0.002 40.799 40.800 0.003 0.000 0.961 83 D HN 0.352 nan 8.370 nan 0.000 0.470 84 A N 0.032 122.890 122.820 0.064 0.000 2.067 84 A HA 0.187 4.470 4.320 -0.061 0.000 0.219 84 A C 1.906 179.468 177.584 -0.038 0.000 1.158 84 A CA 1.923 53.988 52.037 0.047 0.000 0.661 84 A CB -0.053 19.035 19.000 0.147 0.000 0.801 84 A HN 0.356 nan 8.150 nan 0.000 0.452 85 G N -3.341 105.456 108.800 -0.006 0.000 2.367 85 G HA2 -0.140 3.783 3.960 -0.061 0.000 0.181 85 G HA3 -0.140 3.783 3.960 -0.061 0.000 0.181 85 G C -0.094 174.760 174.900 -0.076 0.000 1.000 85 G CA -0.170 44.872 45.100 -0.096 0.000 0.693 85 G HN 0.312 nan 8.290 nan 0.000 0.480 86 Y N 2.217 122.612 120.300 0.159 0.000 2.584 86 Y HA 0.428 4.941 4.550 -0.062 0.000 0.351 86 Y C 1.419 177.430 175.900 0.185 0.000 1.030 86 Y CA 0.648 58.859 58.100 0.184 0.000 1.332 86 Y CB 0.668 39.280 38.460 0.253 0.000 1.148 86 Y HN 0.492 nan 8.280 nan 0.000 0.528 87 E N 0.776 121.158 120.200 0.303 0.000 2.641 87 E HA 0.123 4.436 4.350 -0.061 0.000 0.224 87 E C -1.161 175.482 176.600 0.073 0.000 0.951 87 E CA -0.279 56.217 56.400 0.160 0.000 1.102 87 E CB 0.223 29.948 29.700 0.042 0.000 1.091 87 E HN 0.521 nan 8.360 nan 0.000 0.507 88 Y N 1.381 121.846 120.300 0.275 0.000 2.369 88 Y HA 0.341 4.853 4.550 -0.064 0.000 0.337 88 Y C -0.523 175.614 175.900 0.395 0.000 0.961 88 Y CA -1.236 57.064 58.100 0.334 0.000 1.186 88 Y CB 1.472 40.202 38.460 0.449 0.000 1.139 88 Y HN 0.106 nan 8.280 nan 0.000 0.494 89 L N 5.177 126.635 121.223 0.390 0.000 2.268 89 L HA 0.477 4.780 4.340 -0.061 0.000 0.289 89 L C -1.005 176.135 176.870 0.449 0.000 1.064 89 L CA -0.256 54.843 54.840 0.433 0.000 0.824 89 L CB -0.280 41.939 42.059 0.266 0.000 1.202 89 L HN 0.684 nan 8.230 nan 0.000 0.433 90 C N 5.780 125.423 119.300 0.571 0.000 2.322 90 C HA 0.532 4.955 4.460 -0.061 0.000 0.324 90 C C 0.313 175.586 174.990 0.472 0.000 1.284 90 C CA -1.229 58.012 59.018 0.372 0.000 1.606 90 C CB 0.414 28.275 27.740 0.203 0.000 2.251 90 C HN 0.666 nan 8.230 nan 0.000 0.502 91 I N 2.894 123.578 120.570 0.190 0.000 2.352 91 I HA 0.206 4.339 4.170 -0.061 0.000 0.290 91 I C 0.502 176.782 176.117 0.272 0.000 1.036 91 I CA 0.485 61.913 61.300 0.214 0.000 1.336 91 I CB 0.505 38.252 38.000 -0.422 0.000 1.407 91 I HN 0.703 nan 8.210 nan 0.000 0.497 92 D N 3.887 124.499 120.400 0.354 0.000 2.360 92 D HA 0.067 4.671 4.640 -0.061 0.000 0.289 92 D C 0.032 176.342 176.300 0.018 0.000 1.183 92 D CA -0.201 53.792 54.000 -0.013 0.000 1.082 92 D CB 0.546 41.111 40.800 -0.392 0.000 1.146 92 D HN 0.459 nan 8.370 nan 0.000 0.545 93 D N -1.233 118.804 120.400 -0.605 0.000 2.362 93 D HA 0.047 4.650 4.640 -0.061 0.000 0.238 93 D C 0.008 176.439 176.300 0.220 0.000 1.212 93 D CA 0.048 53.746 54.000 -0.503 0.000 0.902 93 D CB 0.458 40.813 40.800 -0.740 0.000 1.180 93 D HN 0.572 nan 8.370 nan 0.000 0.445 94 c N 1.262 119.887 118.600 0.042 0.000 4.507 94 c HA -0.116 4.417 4.570 -0.061 0.000 0.285 94 c C 1.615 175.648 174.090 -0.094 0.000 1.335 94 c CA 0.063 56.306 56.329 -0.143 0.000 1.953 94 c CB -2.521 40.144 42.510 0.258 0.000 1.262 94 c HN 0.768 nan 8.230 nan 0.000 0.776 95 W N 0.553 121.773 121.300 -0.134 0.000 2.704 95 W HA 0.347 4.963 4.660 -0.074 0.000 0.266 95 W C 0.865 177.200 176.519 -0.306 0.000 1.266 95 W CA 0.482 57.705 57.345 -0.202 0.000 1.377 95 W CB -0.835 28.367 29.460 -0.429 0.000 1.082 95 W HN 0.557 nan 8.180 nan 0.000 0.608 96 M N 1.773 120.650 119.600 -1.205 0.000 2.288 96 M HA 0.710 5.153 4.480 -0.061 0.000 0.334 96 M C 0.316 176.252 176.300 -0.608 0.000 1.150 96 M CA -0.514 54.112 55.300 -1.123 0.000 1.118 96 M CB 1.005 32.749 32.600 -1.426 0.000 1.501 96 M HN -0.152 nan 8.290 nan 0.000 0.462 97 A N 2.101 124.745 122.820 -0.293 0.000 2.386 97 A HA 0.413 4.696 4.320 -0.061 0.000 0.246 97 A C -1.768 175.815 177.584 -0.002 0.000 1.089 97 A CA -1.258 50.722 52.037 -0.095 0.000 0.790 97 A CB -0.705 18.282 19.000 -0.022 0.000 1.042 97 A HN 0.784 nan 8.150 nan 0.000 0.497 98 P HA -0.025 nan 4.420 nan 0.000 0.221 98 P C 0.010 177.346 177.300 0.061 0.000 1.150 98 P CA 1.148 64.354 63.100 0.177 0.000 0.800 98 P CB 0.245 32.017 31.700 0.121 0.000 0.787 99 Q N -0.849 118.960 119.800 0.015 0.000 2.433 99 Q HA 0.369 4.673 4.340 -0.061 0.000 0.279 99 Q C 0.010 175.983 176.000 -0.046 0.000 1.105 99 Q CA -0.777 55.013 55.803 -0.022 0.000 0.815 99 Q CB 1.892 30.622 28.738 -0.014 0.000 1.403 99 Q HN 0.043 nan 8.270 nan 0.000 0.435 100 R N 0.908 121.359 120.500 -0.082 0.000 2.582 100 R HA 0.124 4.427 4.340 -0.061 0.000 0.271 100 R C 0.136 176.412 176.300 -0.040 0.000 1.078 100 R CA -0.329 55.715 56.100 -0.094 0.000 1.127 100 R CB 0.352 30.536 30.300 -0.193 0.000 1.038 100 R HN 0.650 nan 8.270 nan 0.000 0.500 101 D N -0.176 120.214 120.400 -0.016 0.000 2.414 101 D HA -0.068 4.536 4.640 -0.061 0.000 0.251 101 D C 0.609 176.912 176.300 0.005 0.000 1.252 101 D CA -0.419 53.585 54.000 0.007 0.000 0.999 101 D CB 0.432 41.250 40.800 0.030 0.000 1.093 101 D HN 0.413 nan 8.370 nan 0.000 0.515 102 S N -1.567 114.140 115.700 0.012 0.000 2.603 102 S HA -0.072 4.361 4.470 -0.061 0.000 0.229 102 S C 0.597 175.205 174.600 0.014 0.000 0.972 102 S CA 0.159 58.366 58.200 0.012 0.000 0.935 102 S CB -0.393 62.814 63.200 0.012 0.000 0.769 102 S HN 0.512 nan 8.310 nan 0.000 0.536 103 E N 0.349 120.557 120.200 0.013 0.000 2.603 103 E HA 0.267 4.580 4.350 -0.061 0.000 0.211 103 E C 1.113 177.724 176.600 0.019 0.000 0.995 103 E CA 0.305 56.711 56.400 0.010 0.000 0.990 103 E CB 0.425 30.126 29.700 0.001 0.000 1.036 103 E HN 0.609 nan 8.360 nan 0.000 0.475 104 G N 2.464 111.285 108.800 0.034 0.000 2.179 104 G HA2 -0.321 3.603 3.960 -0.061 0.000 0.260 104 G HA3 -0.321 3.603 3.960 -0.061 0.000 0.260 104 G C 0.335 175.219 174.900 -0.026 0.000 0.977 104 G CA 0.101 45.250 45.100 0.082 0.000 0.641 104 G HN 0.196 nan 8.290 nan 0.000 0.533 105 R N -0.265 120.208 120.500 -0.045 0.000 2.490 105 R HA 0.597 4.900 4.340 -0.061 0.000 0.278 105 R C 0.692 176.959 176.300 -0.055 0.000 1.069 105 R CA -0.695 55.361 56.100 -0.073 0.000 1.080 105 R CB 0.860 31.134 30.300 -0.042 0.000 1.030 105 R HN 0.233 nan 8.270 nan 0.000 0.491 106 L N 2.532 123.738 121.223 -0.029 0.000 2.456 106 L HA 0.060 4.363 4.340 -0.061 0.000 0.272 106 L C 0.393 177.393 176.870 0.217 0.000 1.189 106 L CA 0.371 55.245 54.840 0.057 0.000 0.846 106 L CB 0.222 42.383 42.059 0.171 0.000 1.111 106 L HN 0.388 nan 8.230 nan 0.000 0.475 107 Q N 2.276 122.140 119.800 0.106 0.000 2.333 107 Q HA 0.605 4.908 4.340 -0.061 0.000 0.267 107 Q C -0.514 175.546 176.000 0.100 0.000 1.012 107 Q CA -0.897 55.005 55.803 0.164 0.000 0.824 107 Q CB 2.139 30.926 28.738 0.082 0.000 1.290 107 Q HN 0.739 nan 8.270 nan 0.000 0.449 108 A N 2.184 125.135 122.820 0.218 0.000 2.511 108 A HA 0.031 4.315 4.320 -0.061 0.000 0.242 108 A C -0.208 177.444 177.584 0.113 0.000 1.069 108 A CA -0.151 51.978 52.037 0.154 0.000 0.763 108 A CB -0.026 18.998 19.000 0.040 0.000 1.001 108 A HN 0.825 nan 8.150 nan 0.000 0.498 109 D N 2.778 123.255 120.400 0.128 0.000 2.533 109 D HA 0.132 4.735 4.640 -0.061 0.000 0.236 109 D C -1.480 174.919 176.300 0.165 0.000 1.137 109 D CA -0.605 53.475 54.000 0.134 0.000 0.867 109 D CB 0.787 41.681 40.800 0.155 0.000 1.170 109 D HN 0.226 nan 8.370 nan 0.000 0.474 110 P HA -0.151 nan 4.420 nan 0.000 0.216 110 P C 0.791 178.120 177.300 0.049 0.000 1.150 110 P CA 1.314 64.453 63.100 0.064 0.000 0.837 110 P CB 0.229 31.953 31.700 0.040 0.000 0.786 111 Q N -1.008 118.820 119.800 0.046 0.000 2.123 111 Q HA 0.029 4.332 4.340 -0.061 0.000 0.196 111 Q C 2.197 178.190 176.000 -0.012 0.000 0.958 111 Q CA 1.239 57.051 55.803 0.015 0.000 0.841 111 Q CB -0.352 28.394 28.738 0.014 0.000 0.915 111 Q HN 0.201 nan 8.270 nan 0.000 0.455 112 R N -0.983 119.516 120.500 -0.002 0.000 2.200 112 R HA 0.110 4.414 4.340 -0.061 0.000 0.208 112 R C -0.105 175.934 176.300 -0.436 0.000 1.033 112 R CA 0.529 56.527 56.100 -0.170 0.000 1.000 112 R CB 0.388 30.623 30.300 -0.108 0.000 0.906 112 R HN 0.135 nan 8.270 nan 0.000 0.462 113 F N 0.773 120.741 119.950 0.030 0.000 2.584 113 F HA 0.299 4.793 4.527 -0.054 0.000 0.328 113 F C -1.732 174.073 175.800 0.008 0.000 1.407 113 F CA -2.167 55.849 58.000 0.026 0.000 1.145 113 F CB 1.594 40.606 39.000 0.020 0.000 1.440 113 F HN -0.164 nan 8.300 nan 0.000 0.580 114 P HA -0.155 nan 4.420 nan 0.000 0.218 114 P C 0.807 178.030 177.300 -0.129 0.000 1.149 114 P CA 1.680 64.756 63.100 -0.040 0.000 0.817 114 P CB 0.115 31.733 31.700 -0.136 0.000 0.785 115 H N -0.942 118.139 119.070 0.019 0.000 2.539 115 H HA 0.369 4.888 4.556 -0.062 0.000 0.267 115 H C 1.349 176.669 175.328 -0.013 0.000 0.982 115 H CA 0.690 56.738 56.048 -0.000 0.000 1.146 115 H CB -0.541 29.206 29.762 -0.025 0.000 1.382 115 H HN 0.191 nan 8.280 nan 0.000 0.577 116 G N 0.492 109.345 108.800 0.088 0.000 2.860 116 G HA2 -0.250 3.673 3.960 -0.061 0.000 0.553 116 G HA3 -0.250 3.673 3.960 -0.061 0.000 0.553 116 G C 0.698 175.474 174.900 -0.207 0.000 1.439 116 G CA -0.160 44.906 45.100 -0.056 0.000 0.879 116 G HN 0.156 nan 8.290 nan 0.000 0.545 117 I N 0.376 120.592 120.570 -0.591 0.000 2.315 117 I HA -0.055 4.078 4.170 -0.061 0.000 0.248 117 I C 2.841 178.632 176.117 -0.543 0.000 1.117 117 I CA 1.899 62.731 61.300 -0.780 0.000 1.404 117 I CB -1.142 35.971 38.000 -1.478 0.000 1.071 117 I HN 0.733 nan 8.210 nan 0.000 0.419 118 R N 0.954 121.134 120.500 -0.534 0.000 2.080 118 R HA -0.204 4.099 4.340 -0.061 0.000 0.236 118 R C 2.296 178.580 176.300 -0.027 0.000 1.137 118 R CA 1.687 57.704 56.100 -0.138 0.000 0.943 118 R CB -0.148 30.185 30.300 0.055 0.000 0.846 118 R HN 0.418 nan 8.270 nan 0.000 0.431 119 Q N 0.122 119.910 119.800 -0.021 0.000 2.096 119 Q HA -0.198 4.106 4.340 -0.061 0.000 0.204 119 Q C 2.199 178.211 176.000 0.021 0.000 0.982 119 Q CA 1.465 57.285 55.803 0.027 0.000 0.850 119 Q CB -0.125 28.640 28.738 0.045 0.000 0.901 119 Q HN 0.240 nan 8.270 nan 0.000 0.422 120 L N 0.625 121.829 121.223 -0.031 0.000 2.012 120 L HA -0.182 4.122 4.340 -0.061 0.000 0.210 120 L C 2.154 179.010 176.870 -0.022 0.000 1.073 120 L CA 2.235 57.062 54.840 -0.021 0.000 0.748 120 L CB -0.889 41.130 42.059 -0.067 0.000 0.891 120 L HN 0.132 nan 8.230 nan 0.000 0.431 121 A N -0.390 122.377 122.820 -0.087 0.000 1.883 121 A HA -0.293 3.990 4.320 -0.061 0.000 0.217 121 A C 2.089 179.590 177.584 -0.139 0.000 1.186 121 A CA 2.258 54.203 52.037 -0.155 0.000 0.624 121 A CB -1.118 17.872 19.000 -0.017 0.000 0.822 121 A HN 0.703 nan 8.150 nan 0.000 0.444 122 N N -1.876 116.872 118.700 0.081 0.000 2.069 122 N HA -0.239 4.465 4.740 -0.061 0.000 0.191 122 N C 1.760 177.341 175.510 0.117 0.000 1.031 122 N CA 1.727 54.875 53.050 0.163 0.000 0.852 122 N CB -0.385 38.188 38.487 0.144 0.000 1.018 122 N HN 0.609 nan 8.380 nan 0.000 0.423 123 Y N 1.774 122.057 120.300 -0.027 0.000 2.128 123 Y HA -0.214 4.298 4.550 -0.063 0.000 0.284 123 Y C 2.156 178.026 175.900 -0.051 0.000 1.154 123 Y CA 1.140 59.218 58.100 -0.036 0.000 1.149 123 Y CB -0.458 37.971 38.460 -0.051 0.000 0.976 123 Y HN -0.157 nan 8.280 nan 0.000 0.505 124 V N -0.123 119.751 119.914 -0.066 0.000 2.343 124 V HA -0.346 3.737 4.120 -0.061 0.000 0.247 124 V C 2.025 178.010 176.094 -0.181 0.000 1.051 124 V CA 2.487 64.684 62.300 -0.172 0.000 1.036 124 V CB -0.820 30.895 31.823 -0.181 0.000 0.654 124 V HN 0.520 nan 8.190 nan 0.000 0.451 125 H N 0.303 119.349 119.070 -0.041 0.000 2.423 125 H HA -0.107 4.410 4.556 -0.063 0.000 0.297 125 H C 2.479 177.767 175.328 -0.066 0.000 1.075 125 H CA 1.424 57.447 56.048 -0.041 0.000 1.342 125 H CB -0.031 29.726 29.762 -0.009 0.000 1.395 125 H HN 0.590 nan 8.280 nan 0.000 0.530 126 S N 0.599 116.306 115.700 0.012 0.000 2.423 126 S HA -0.084 4.349 4.470 -0.061 0.000 0.231 126 S C 1.648 176.183 174.600 -0.108 0.000 1.014 126 S CA 0.727 58.897 58.200 -0.051 0.000 0.965 126 S CB 0.079 63.231 63.200 -0.081 0.000 0.785 126 S HN 0.213 nan 8.310 nan 0.000 0.495 127 K N 1.061 121.358 120.400 -0.173 0.000 2.487 127 K HA 0.232 4.515 4.320 -0.061 0.000 0.192 127 K C 1.378 177.936 176.600 -0.071 0.000 1.027 127 K CA 0.612 56.806 56.287 -0.155 0.000 1.054 127 K CB -0.553 31.813 32.500 -0.224 0.000 0.824 127 K HN 0.624 nan 8.250 nan 0.000 0.510 128 G N 1.462 110.241 108.800 -0.035 0.000 2.143 128 G HA2 -0.262 3.661 3.960 -0.061 0.000 0.248 128 G HA3 -0.262 3.661 3.960 -0.061 0.000 0.248 128 G C 0.090 174.988 174.900 -0.003 0.000 0.991 128 G CA 0.214 45.312 45.100 -0.004 0.000 0.689 128 G HN 0.227 nan 8.290 nan 0.000 0.522 129 L N -1.166 120.045 121.223 -0.019 0.000 2.397 129 L HA 0.768 5.071 4.340 -0.061 0.000 0.266 129 L C 0.732 177.563 176.870 -0.065 0.000 1.040 129 L CA -1.063 53.750 54.840 -0.045 0.000 0.800 129 L CB 1.115 43.152 42.059 -0.036 0.000 1.324 129 L HN 0.019 nan 8.230 nan 0.000 0.469 130 K N 0.520 120.813 120.400 -0.179 0.000 2.340 130 K HA 0.640 4.923 4.320 -0.061 0.000 0.244 130 K C -1.538 174.998 176.600 -0.106 0.000 0.973 130 K CA -0.783 55.381 56.287 -0.206 0.000 0.828 130 K CB 2.413 34.571 32.500 -0.570 0.000 1.226 130 K HN 0.184 nan 8.250 nan 0.000 0.437 131 L N 0.569 121.777 121.223 -0.023 0.000 2.341 131 L HA 0.612 4.915 4.340 -0.061 0.000 0.278 131 L C -0.563 176.387 176.870 0.132 0.000 1.005 131 L CA 0.087 54.942 54.840 0.024 0.000 0.818 131 L CB 1.729 43.719 42.059 -0.115 0.000 1.259 131 L HN 0.696 nan 8.230 nan 0.000 0.418 132 G N 5.004 113.895 108.800 0.152 0.000 2.416 132 G HA2 0.642 4.565 3.960 -0.061 0.000 0.329 132 G HA3 0.642 4.565 3.960 -0.061 0.000 0.329 132 G C -1.375 173.483 174.900 -0.071 0.000 1.173 132 G CA -0.423 44.747 45.100 0.116 0.000 0.929 132 G HN 0.735 nan 8.290 nan 0.000 0.475 133 I N 0.118 120.586 120.570 -0.169 0.000 3.108 133 I HA 0.718 4.851 4.170 -0.061 0.000 0.312 133 I C -1.572 174.472 176.117 -0.121 0.000 1.095 133 I CA -1.587 59.511 61.300 -0.338 0.000 1.000 133 I CB 2.660 40.254 38.000 -0.676 0.000 1.229 133 I HN 0.539 nan 8.210 nan 0.000 0.454 134 Y N 3.898 124.131 120.300 -0.111 0.000 2.409 134 Y HA 0.812 5.329 4.550 -0.056 0.000 0.343 134 Y C -0.827 175.313 175.900 0.399 0.000 0.973 134 Y CA -0.354 57.846 58.100 0.166 0.000 1.064 134 Y CB 1.594 40.189 38.460 0.224 0.000 1.207 134 Y HN 0.660 nan 8.280 nan 0.000 0.452 135 A N 4.267 127.022 122.820 -0.108 0.000 2.567 135 A HA 0.544 4.828 4.320 -0.061 0.000 0.289 135 A C -2.037 175.385 177.584 -0.269 0.000 1.177 135 A CA -0.753 51.366 52.037 0.136 0.000 0.694 135 A CB 1.848 21.228 19.000 0.633 0.000 1.292 135 A HN 0.721 nan 8.150 nan 0.000 0.425 136 D N -0.288 120.013 120.400 -0.165 0.000 2.780 136 D HA 0.315 4.919 4.640 -0.061 0.000 0.242 136 D C 0.258 176.154 176.300 -0.672 0.000 1.135 136 D CA -0.345 53.343 54.000 -0.519 0.000 0.859 136 D CB 2.487 43.165 40.800 -0.203 0.000 1.530 136 D HN 0.250 nan 8.370 nan 0.000 0.493 137 V N 3.260 122.484 119.914 -1.150 0.000 2.759 137 V HA 0.089 4.173 4.120 -0.061 0.000 0.256 137 V C 1.176 177.183 176.094 -0.145 0.000 1.080 137 V CA 1.901 63.737 62.300 -0.772 0.000 1.101 137 V CB -0.211 30.926 31.823 -1.143 0.000 0.698 137 V HN 0.571 nan 8.190 nan 0.000 0.477 138 G N -0.980 107.712 108.800 -0.180 0.000 2.543 138 G HA2 0.102 4.025 3.960 -0.061 0.000 0.267 138 G HA3 0.102 4.025 3.960 -0.061 0.000 0.267 138 G C 0.596 175.507 174.900 0.019 0.000 1.406 138 G CA 0.038 45.098 45.100 -0.067 0.000 1.048 138 G HN 0.262 nan 8.290 nan 0.000 0.548 139 N N -0.473 118.218 118.700 -0.015 0.000 2.331 139 N HA 0.029 4.732 4.740 -0.061 0.000 0.180 139 N C 0.372 175.853 175.510 -0.048 0.000 1.019 139 N CA 0.938 53.983 53.050 -0.008 0.000 0.881 139 N CB 0.107 38.552 38.487 -0.070 0.000 0.972 139 N HN 0.336 nan 8.380 nan 0.000 0.435 140 K N -0.767 119.604 120.400 -0.049 0.000 2.512 140 K HA 0.232 4.515 4.320 -0.061 0.000 0.263 140 K C -0.499 176.183 176.600 0.137 0.000 0.966 140 K CA -0.641 55.599 56.287 -0.078 0.000 0.851 140 K CB 2.083 34.318 32.500 -0.441 0.000 1.395 140 K HN -0.072 nan 8.250 nan 0.000 0.440 141 T N -2.261 112.394 114.554 0.168 0.000 2.813 141 T HA 0.044 4.358 4.350 -0.061 0.000 0.297 141 T C 1.367 176.279 174.700 0.354 0.000 1.036 141 T CA -0.504 61.768 62.100 0.287 0.000 1.044 141 T CB 0.559 69.677 68.868 0.417 0.000 0.993 141 T HN 0.673 nan 8.240 nan 0.000 0.535 142 c N 1.293 120.070 118.600 0.295 0.000 2.413 142 c HA 0.047 4.580 4.570 -0.061 0.000 0.277 142 c C 3.127 177.360 174.090 0.238 0.000 1.265 142 c CA 0.874 57.332 56.329 0.214 0.000 1.752 142 c CB -1.989 40.561 42.510 0.067 0.000 1.998 142 c HN 1.014 nan 8.230 nan 0.000 0.489 143 A N -0.788 122.161 122.820 0.214 0.000 2.238 143 A HA 0.427 4.711 4.320 -0.061 0.000 0.208 143 A C 1.826 179.414 177.584 0.008 0.000 1.177 143 A CA 1.350 53.512 52.037 0.208 0.000 0.804 143 A CB -0.599 18.625 19.000 0.373 0.000 0.823 143 A HN 1.228 nan 8.150 nan 0.000 0.482 144 G N -2.235 106.572 108.800 0.013 0.000 2.179 144 G HA2 -0.213 3.710 3.960 -0.061 0.000 0.220 144 G HA3 -0.213 3.710 3.960 -0.061 0.000 0.220 144 G C 0.044 174.736 174.900 -0.347 0.000 0.990 144 G CA 0.017 44.979 45.100 -0.231 0.000 0.646 144 G HN 0.293 nan 8.290 nan 0.000 0.517 145 F N 1.429 121.365 119.950 -0.024 0.000 2.399 145 F HA 0.526 5.015 4.527 -0.063 0.000 0.313 145 F C -1.513 174.236 175.800 -0.084 0.000 1.202 145 F CA -2.144 55.815 58.000 -0.069 0.000 1.192 145 F CB 0.091 39.037 39.000 -0.091 0.000 1.256 145 F HN -0.196 nan 8.300 nan 0.000 0.558 146 P HA 0.044 nan 4.420 nan 0.000 0.260 146 P C -0.117 177.181 177.300 -0.003 0.000 1.172 146 P CA 0.244 63.329 63.100 -0.025 0.000 0.760 146 P CB 0.053 31.700 31.700 -0.089 0.000 0.773 147 G N 1.727 110.518 108.800 -0.016 0.000 2.528 147 G HA2 0.245 4.169 3.960 -0.061 0.000 0.289 147 G HA3 0.245 4.169 3.960 -0.061 0.000 0.289 147 G C 0.593 175.499 174.900 0.011 0.000 1.192 147 G CA -0.426 44.685 45.100 0.018 0.000 0.921 147 G HN 0.342 nan 8.290 nan 0.000 0.512 148 S N -0.524 115.215 115.700 0.064 0.000 2.577 148 S HA 0.120 4.553 4.470 -0.061 0.000 0.219 148 S C 0.317 174.728 174.600 -0.316 0.000 0.962 148 S CA -0.549 57.673 58.200 0.036 0.000 0.921 148 S CB -0.256 63.152 63.200 0.346 0.000 0.789 148 S HN 0.441 nan 8.310 nan 0.000 0.497 149 F N 2.897 122.660 119.950 -0.312 0.000 2.578 149 F HA 0.406 4.911 4.527 -0.038 0.000 0.381 149 F C 1.306 176.871 175.800 -0.391 0.000 1.069 149 F CA 0.592 58.315 58.000 -0.462 0.000 1.231 149 F CB -0.053 38.866 39.000 -0.134 0.000 1.086 149 F HN 0.290 nan 8.300 nan 0.000 0.564 150 G N 4.825 112.756 108.800 -1.448 0.000 2.153 150 G HA2 -0.362 3.561 3.960 -0.061 0.000 0.252 150 G HA3 -0.362 3.561 3.960 -0.061 0.000 0.252 150 G C -0.086 174.235 174.900 -0.966 0.000 0.994 150 G CA 0.640 45.085 45.100 -1.092 0.000 0.698 150 G HN 0.810 nan 8.290 nan 0.000 0.521 151 Y N -2.141 117.725 120.300 -0.723 0.000 2.825 151 Y HA 0.318 4.820 4.550 -0.080 0.000 0.259 151 Y C 1.939 177.610 175.900 -0.382 0.000 1.113 151 Y CA -0.590 57.247 58.100 -0.437 0.000 1.241 151 Y CB 0.032 38.306 38.460 -0.310 0.000 1.331 151 Y HN 0.179 nan 8.280 nan 0.000 0.570 152 Y N 0.679 120.851 120.300 -0.213 0.000 2.081 152 Y HA -0.306 4.184 4.550 -0.100 0.000 0.280 152 Y C 2.039 177.804 175.900 -0.225 0.000 1.163 152 Y CA 1.622 59.571 58.100 -0.252 0.000 1.135 152 Y CB -0.580 37.577 38.460 -0.505 0.000 0.970 152 Y HN 0.178 nan 8.280 nan 0.000 0.498 153 D N 0.108 120.466 120.400 -0.070 0.000 2.092 153 D HA -0.191 4.413 4.640 -0.061 0.000 0.193 153 D C 2.296 178.532 176.300 -0.106 0.000 0.994 153 D CA 1.806 55.777 54.000 -0.049 0.000 0.828 153 D CB -0.419 40.371 40.800 -0.016 0.000 0.963 153 D HN 0.332 nan 8.370 nan 0.000 0.450 154 I N 1.484 121.985 120.570 -0.116 0.000 2.127 154 I HA -0.272 3.862 4.170 -0.061 0.000 0.241 154 I C 2.030 177.993 176.117 -0.257 0.000 1.075 154 I CA 1.222 62.440 61.300 -0.137 0.000 1.334 154 I CB -0.200 37.774 38.000 -0.043 0.000 1.040 154 I HN -0.135 nan 8.210 nan 0.000 0.405 155 D N 0.908 121.141 120.400 -0.279 0.000 2.117 155 D HA -0.124 4.479 4.640 -0.061 0.000 0.198 155 D C 2.248 178.052 176.300 -0.828 0.000 0.982 155 D CA 1.490 55.143 54.000 -0.578 0.000 0.828 155 D CB -0.271 40.330 40.800 -0.331 0.000 0.967 155 D HN 0.350 nan 8.370 nan 0.000 0.464 156 A N 0.611 123.211 122.820 -0.367 0.000 1.883 156 A HA -0.263 4.020 4.320 -0.061 0.000 0.217 156 A C 2.187 179.640 177.584 -0.218 0.000 1.186 156 A CA 1.891 53.810 52.037 -0.197 0.000 0.624 156 A CB -0.673 18.266 19.000 -0.103 0.000 0.822 156 A HN 0.131 nan 8.150 nan 0.000 0.444 157 Q N -0.579 119.076 119.800 -0.242 0.000 2.079 157 Q HA -0.097 4.206 4.340 -0.061 0.000 0.200 157 Q C 2.112 177.925 176.000 -0.311 0.000 0.974 157 Q CA 2.334 58.013 55.803 -0.207 0.000 0.840 157 Q CB -0.791 27.847 28.738 -0.168 0.000 0.898 157 Q HN 0.634 nan 8.270 nan 0.000 0.430 158 T N 0.302 114.547 114.554 -0.516 0.000 2.720 158 T HA -0.144 4.169 4.350 -0.061 0.000 0.268 158 T C 1.196 175.396 174.700 -0.833 0.000 1.037 158 T CA 1.479 63.092 62.100 -0.812 0.000 1.144 158 T CB -0.365 67.902 68.868 -1.001 0.000 0.864 158 T HN 0.196 nan 8.240 nan 0.000 0.444 159 F N 1.693 121.401 119.950 -0.403 0.000 2.113 159 F HA 0.184 4.701 4.527 -0.018 0.000 0.297 159 F C 2.724 178.500 175.800 -0.040 0.000 1.103 159 F CA 0.034 57.947 58.000 -0.146 0.000 1.248 159 F CB -1.484 37.498 39.000 -0.029 0.000 0.999 159 F HN 0.144 nan 8.300 nan 0.000 0.475 160 A N 0.036 122.919 122.820 0.105 0.000 1.972 160 A HA -0.178 4.106 4.320 -0.061 0.000 0.219 160 A C 1.916 179.536 177.584 0.060 0.000 1.169 160 A CA 2.022 54.106 52.037 0.078 0.000 0.635 160 A CB -0.821 18.194 19.000 0.026 0.000 0.810 160 A HN 0.283 nan 8.150 nan 0.000 0.446 161 D N -1.072 119.313 120.400 -0.025 0.000 2.097 161 D HA -0.139 4.464 4.640 -0.061 0.000 0.197 161 D C 1.654 178.043 176.300 0.148 0.000 0.984 161 D CA 0.871 54.866 54.000 -0.008 0.000 0.826 161 D CB -0.382 40.342 40.800 -0.127 0.000 0.973 161 D HN 0.643 nan 8.370 nan 0.000 0.460 162 W N 0.513 121.867 121.300 0.090 0.000 2.364 162 W HA 0.092 4.742 4.660 -0.016 0.000 0.281 162 W C 1.533 178.121 176.519 0.114 0.000 1.219 162 W CA 1.689 59.089 57.345 0.092 0.000 1.220 162 W CB -0.731 28.782 29.460 0.088 0.000 1.127 162 W HN 0.230 nan 8.180 nan 0.000 0.556 163 G N -1.011 107.998 108.800 0.349 0.000 2.138 163 G HA2 -0.210 3.714 3.960 -0.061 0.000 0.193 163 G HA3 -0.210 3.714 3.960 -0.061 0.000 0.193 163 G C -0.086 175.011 174.900 0.330 0.000 0.998 163 G CA -0.172 45.116 45.100 0.313 0.000 0.668 163 G HN 0.000 nan 8.290 nan 0.000 0.516 164 V N 0.994 121.078 119.914 0.284 0.000 2.788 164 V HA 0.193 4.277 4.120 -0.061 0.000 0.307 164 V C 1.060 177.278 176.094 0.206 0.000 1.069 164 V CA 1.223 63.643 62.300 0.201 0.000 1.173 164 V CB 1.150 33.064 31.823 0.152 0.000 0.925 164 V HN 0.387 nan 8.190 nan 0.000 0.492 165 D N 2.804 123.336 120.400 0.220 0.000 2.479 165 D HA 0.257 4.860 4.640 -0.061 0.000 0.216 165 D C 0.010 176.514 176.300 0.339 0.000 1.110 165 D CA 0.288 54.460 54.000 0.286 0.000 0.841 165 D CB 1.507 42.495 40.800 0.313 0.000 1.040 165 D HN 0.370 nan 8.370 nan 0.000 0.505 166 L N 1.013 122.393 121.223 0.262 0.000 2.526 166 L HA 0.413 4.716 4.340 -0.061 0.000 0.263 166 L C -2.247 174.676 176.870 0.088 0.000 0.943 166 L CA -0.876 54.092 54.840 0.212 0.000 0.859 166 L CB 2.565 44.787 42.059 0.271 0.000 1.313 166 L HN -0.227 nan 8.230 nan 0.000 0.406 167 L N 4.524 125.802 121.223 0.092 0.000 2.349 167 L HA 0.530 4.833 4.340 -0.061 0.000 0.278 167 L C -0.904 176.038 176.870 0.120 0.000 0.996 167 L CA -0.143 54.722 54.840 0.042 0.000 0.825 167 L CB 1.520 43.595 42.059 0.025 0.000 1.243 167 L HN 0.612 nan 8.230 nan 0.000 0.412 168 K N 4.581 125.035 120.400 0.089 0.000 2.248 168 K HA 0.321 4.605 4.320 -0.061 0.000 0.281 168 K C -1.688 174.997 176.600 0.141 0.000 1.054 168 K CA -0.468 55.887 56.287 0.114 0.000 0.903 168 K CB 0.593 33.162 32.500 0.115 0.000 1.077 168 K HN 0.532 nan 8.250 nan 0.000 0.474 169 F N 4.071 124.006 119.950 -0.024 0.000 2.403 169 F HA 0.269 4.766 4.527 -0.050 0.000 0.355 169 F C -0.149 175.659 175.800 0.014 0.000 1.119 169 F CA -1.239 56.741 58.000 -0.033 0.000 1.007 169 F CB 0.950 40.036 39.000 0.143 0.000 1.194 169 F HN 0.538 nan 8.300 nan 0.000 0.443 170 D N 2.334 122.506 120.400 -0.379 0.000 2.277 170 D HA 0.386 4.989 4.640 -0.061 0.000 0.250 170 D C 0.722 176.760 176.300 -0.437 0.000 1.032 170 D CA -0.155 53.707 54.000 -0.230 0.000 0.947 170 D CB 2.114 42.818 40.800 -0.159 0.000 1.159 170 D HN 0.727 nan 8.370 nan 0.000 0.460 171 G N 0.689 109.136 108.800 -0.590 0.000 3.434 171 G HA2 0.099 4.023 3.960 -0.061 0.000 0.258 171 G HA3 0.099 4.023 3.960 -0.061 0.000 0.258 171 G C 0.581 174.778 174.900 -1.172 0.000 1.128 171 G CA -0.098 44.328 45.100 -1.122 0.000 0.792 171 G HN 0.462 nan 8.290 nan 0.000 0.539 172 c N -0.063 118.176 118.600 -0.602 0.000 2.689 172 c HA 0.281 4.815 4.570 -0.061 0.000 0.409 172 c C 0.636 174.629 174.090 -0.162 0.000 1.293 172 c CA 0.047 56.200 56.329 -0.293 0.000 2.136 172 c CB -0.754 41.686 42.510 -0.117 0.000 2.719 172 c HN 0.691 nan 8.230 nan 0.000 0.644 173 Y N -0.599 119.648 120.300 -0.087 0.000 3.108 173 Y HA -0.225 4.287 4.550 -0.063 0.000 0.208 173 Y C 0.596 176.409 175.900 -0.145 0.000 1.245 173 Y CA 0.426 58.471 58.100 -0.091 0.000 1.171 173 Y CB -1.702 36.711 38.460 -0.078 0.000 1.331 173 Y HN 0.742 nan 8.280 nan 0.000 0.534 174 C N 2.068 121.326 119.300 -0.069 0.000 2.281 174 C HA 0.382 4.805 4.460 -0.061 0.000 0.323 174 C C 1.499 176.445 174.990 -0.074 0.000 1.270 174 C CA -0.362 58.588 59.018 -0.114 0.000 1.559 174 C CB -0.058 27.592 27.740 -0.149 0.000 2.239 174 C HN 0.632 nan 8.230 nan 0.000 0.488 175 D N 3.229 123.569 120.400 -0.100 0.000 2.224 175 D HA 0.024 4.627 4.640 -0.061 0.000 0.205 175 D C 0.711 176.991 176.300 -0.032 0.000 0.965 175 D CA 1.042 55.005 54.000 -0.060 0.000 0.852 175 D CB 0.040 40.790 40.800 -0.084 0.000 0.947 175 D HN 0.587 nan 8.370 nan 0.000 0.494 176 S N -1.578 114.100 115.700 -0.036 0.000 2.618 176 S HA 0.423 4.856 4.470 -0.061 0.000 0.277 176 S C 0.488 175.097 174.600 0.014 0.000 1.138 176 S CA -0.972 57.227 58.200 -0.001 0.000 0.844 176 S CB 1.047 64.245 63.200 -0.002 0.000 1.127 176 S HN 0.019 nan 8.310 nan 0.000 0.474 177 L N 0.759 122.009 121.223 0.045 0.000 2.291 177 L HA 0.049 4.353 4.340 -0.061 0.000 0.214 177 L C 2.634 179.537 176.870 0.055 0.000 1.120 177 L CA 1.175 56.058 54.840 0.073 0.000 0.799 177 L CB -0.432 41.689 42.059 0.105 0.000 0.925 177 L HN 0.847 nan 8.230 nan 0.000 0.446 178 E N 0.301 120.525 120.200 0.040 0.000 2.072 178 E HA -0.175 4.138 4.350 -0.061 0.000 0.191 178 E C 1.955 178.564 176.600 0.014 0.000 0.985 178 E CA 1.014 57.434 56.400 0.034 0.000 0.801 178 E CB 0.134 29.855 29.700 0.035 0.000 0.750 178 E HN 0.464 nan 8.360 nan 0.000 0.452 179 N N 0.285 118.992 118.700 0.011 0.000 2.188 179 N HA -0.156 4.547 4.740 -0.061 0.000 0.184 179 N C 1.972 177.466 175.510 -0.026 0.000 1.018 179 N CA 0.553 53.619 53.050 0.027 0.000 0.858 179 N CB -0.059 38.421 38.487 -0.012 0.000 0.989 179 N HN 0.089 nan 8.380 nan 0.000 0.426 180 L N 1.724 122.909 121.223 -0.063 0.000 1.990 180 L HA -0.200 4.104 4.340 -0.061 0.000 0.213 180 L C 2.353 179.058 176.870 -0.275 0.000 1.072 180 L CA 1.798 56.568 54.840 -0.117 0.000 0.755 180 L CB -0.713 41.325 42.059 -0.036 0.000 0.889 180 L HN 0.070 nan 8.230 nan 0.000 0.432 181 A N -0.727 121.927 122.820 -0.277 0.000 1.851 181 A HA -0.271 4.013 4.320 -0.061 0.000 0.216 181 A C 2.019 179.353 177.584 -0.417 0.000 1.195 181 A CA 2.129 53.897 52.037 -0.448 0.000 0.622 181 A CB -1.111 17.873 19.000 -0.026 0.000 0.831 181 A HN 0.567 nan 8.150 nan 0.000 0.444 182 D N -0.435 119.848 120.400 -0.194 0.000 2.123 182 D HA -0.081 4.522 4.640 -0.061 0.000 0.196 182 D C 2.086 178.266 176.300 -0.200 0.000 0.992 182 D CA 1.522 55.438 54.000 -0.141 0.000 0.833 182 D CB -0.846 39.947 40.800 -0.011 0.000 0.954 182 D HN 0.439 nan 8.370 nan 0.000 0.455 183 G N -0.365 108.302 108.800 -0.221 0.000 2.459 183 G HA2 -0.306 3.617 3.960 -0.061 0.000 0.217 183 G HA3 -0.306 3.617 3.960 -0.061 0.000 0.217 183 G C 1.468 176.081 174.900 -0.479 0.000 1.183 183 G CA 0.670 45.493 45.100 -0.462 0.000 0.776 183 G HN 0.263 nan 8.290 nan 0.000 0.552 184 Y N 0.937 121.014 120.300 -0.372 0.000 2.181 184 Y HA -0.018 4.499 4.550 -0.054 0.000 0.288 184 Y C 2.929 178.725 175.900 -0.175 0.000 1.146 184 Y CA 1.607 59.581 58.100 -0.211 0.000 1.164 184 Y CB -0.058 38.021 38.460 -0.635 0.000 0.982 184 Y HN 0.130 nan 8.280 nan 0.000 0.515 185 K N -1.153 119.072 120.400 -0.292 0.000 2.057 185 K HA -0.227 4.056 4.320 -0.061 0.000 0.207 185 K C 1.930 178.440 176.600 -0.150 0.000 1.049 185 K CA 1.682 57.727 56.287 -0.402 0.000 0.931 185 K CB -0.350 31.801 32.500 -0.583 0.000 0.714 185 K HN 0.462 nan 8.250 nan 0.000 0.440 186 H N -0.116 118.775 119.070 -0.299 0.000 2.293 186 H HA -0.132 4.373 4.556 -0.085 0.000 0.300 186 H C 2.203 177.361 175.328 -0.284 0.000 1.082 186 H CA 1.707 57.585 56.048 -0.283 0.000 1.308 186 H CB 0.135 29.651 29.762 -0.410 0.000 1.375 186 H HN 0.015 nan 8.280 nan 0.000 0.495 187 M N -0.054 119.405 119.600 -0.235 0.000 2.159 187 M HA -0.169 4.274 4.480 -0.061 0.000 0.263 187 M C 2.512 178.548 176.300 -0.440 0.000 1.063 187 M CA 1.566 56.654 55.300 -0.352 0.000 1.110 187 M CB -0.534 31.697 32.600 -0.616 0.000 1.374 187 M HN 0.180 nan 8.290 nan 0.000 0.411 188 S N -0.123 115.352 115.700 -0.375 0.000 2.359 188 S HA -0.151 4.283 4.470 -0.061 0.000 0.223 188 S C 1.823 176.341 174.600 -0.136 0.000 1.039 188 S CA 1.815 59.813 58.200 -0.337 0.000 1.042 188 S CB -0.452 62.893 63.200 0.242 0.000 0.915 188 S HN 0.612 nan 8.310 nan 0.000 0.439 189 L N 0.769 121.983 121.223 -0.015 0.000 2.156 189 L HA 0.053 4.356 4.340 -0.061 0.000 0.208 189 L C 2.874 179.729 176.870 -0.026 0.000 1.095 189 L CA 0.934 55.775 54.840 0.001 0.000 0.770 189 L CB -0.722 41.346 42.059 0.014 0.000 0.914 189 L HN 0.368 nan 8.230 nan 0.000 0.439 190 A N 0.620 123.431 122.820 -0.015 0.000 1.902 190 A HA -0.151 4.133 4.320 -0.061 0.000 0.217 190 A C 2.284 179.833 177.584 -0.058 0.000 1.181 190 A CA 1.405 53.442 52.037 -0.000 0.000 0.623 190 A CB -0.627 18.400 19.000 0.044 0.000 0.818 190 A HN 0.336 nan 8.150 nan 0.000 0.443 191 L N -0.225 120.924 121.223 -0.123 0.000 2.027 191 L HA -0.202 4.101 4.340 -0.061 0.000 0.206 191 L C 2.640 179.475 176.870 -0.058 0.000 1.074 191 L CA 1.502 56.277 54.840 -0.107 0.000 0.745 191 L CB -0.645 41.296 42.059 -0.197 0.000 0.898 191 L HN 0.554 nan 8.230 nan 0.000 0.433 192 N N 0.742 119.408 118.700 -0.058 0.000 2.094 192 N HA -0.231 4.472 4.740 -0.061 0.000 0.191 192 N C 1.978 177.480 175.510 -0.014 0.000 1.023 192 N CA 1.484 54.521 53.050 -0.023 0.000 0.857 192 N CB 0.028 38.506 38.487 -0.014 0.000 1.013 192 N HN 0.300 nan 8.380 nan 0.000 0.426 193 R N -0.162 120.327 120.500 -0.019 0.000 2.152 193 R HA -0.076 4.228 4.340 -0.061 0.000 0.232 193 R C 2.142 178.434 176.300 -0.015 0.000 1.117 193 R CA 1.654 57.745 56.100 -0.015 0.000 0.981 193 R CB -0.408 29.883 30.300 -0.016 0.000 0.870 193 R HN 0.478 nan 8.270 nan 0.000 0.451 194 T N -3.143 111.401 114.554 -0.017 0.000 3.007 194 T HA 0.005 4.319 4.350 -0.061 0.000 0.270 194 T C 1.575 176.274 174.700 -0.002 0.000 1.107 194 T CA 1.052 63.144 62.100 -0.014 0.000 1.118 194 T CB 0.082 68.942 68.868 -0.014 0.000 0.889 194 T HN 0.425 nan 8.240 nan 0.000 0.506 195 G N 1.364 110.166 108.800 0.003 0.000 2.179 195 G HA2 -0.316 3.608 3.960 -0.061 0.000 0.260 195 G HA3 -0.316 3.608 3.960 -0.061 0.000 0.260 195 G C 0.163 175.075 174.900 0.021 0.000 0.977 195 G CA 0.265 45.371 45.100 0.010 0.000 0.641 195 G HN 0.886 nan 8.290 nan 0.000 0.533 196 R N 0.889 121.406 120.500 0.028 0.000 2.349 196 R HA 0.549 4.852 4.340 -0.061 0.000 0.299 196 R C 0.116 176.452 176.300 0.060 0.000 1.027 196 R CA -0.115 56.012 56.100 0.045 0.000 0.958 196 R CB 0.497 30.832 30.300 0.057 0.000 1.047 196 R HN 0.110 nan 8.270 nan 0.000 0.468 197 S N 4.908 120.652 115.700 0.072 0.000 2.466 197 S HA 0.186 4.619 4.470 -0.061 0.000 0.286 197 S C -0.127 174.552 174.600 0.131 0.000 1.221 197 S CA 0.049 58.307 58.200 0.097 0.000 1.091 197 S CB -0.136 63.126 63.200 0.103 0.000 0.956 197 S HN 0.407 nan 8.310 nan 0.000 0.501 198 I N 3.356 124.004 120.570 0.130 0.000 2.478 198 I HA 0.241 4.374 4.170 -0.061 0.000 0.287 198 I C -0.393 175.827 176.117 0.173 0.000 1.042 198 I CA -0.921 60.474 61.300 0.158 0.000 1.067 198 I CB 1.896 39.970 38.000 0.123 0.000 1.233 198 I HN 0.207 nan 8.210 nan 0.000 0.431 199 V N 6.414 126.447 119.914 0.198 0.000 2.485 199 V HA -0.062 4.021 4.120 -0.061 0.000 0.287 199 V C -0.543 175.648 176.094 0.163 0.000 1.022 199 V CA 0.202 62.593 62.300 0.152 0.000 1.067 199 V CB -0.000 31.874 31.823 0.085 0.000 0.967 199 V HN 0.433 nan 8.190 nan 0.000 0.479 200 Y N 4.840 125.129 120.300 -0.018 0.000 2.342 200 Y HA 0.522 5.046 4.550 -0.043 0.000 0.338 200 Y C 0.270 176.142 175.900 -0.047 0.000 0.965 200 Y CA -0.670 57.434 58.100 0.007 0.000 1.159 200 Y CB 1.594 40.097 38.460 0.072 0.000 1.157 200 Y HN 0.568 nan 8.280 nan 0.000 0.486 201 S N 6.078 121.637 115.700 -0.234 0.000 2.456 201 S HA 0.645 5.079 4.470 -0.061 0.000 0.316 201 S C -1.320 173.221 174.600 -0.098 0.000 1.089 201 S CA -0.452 57.629 58.200 -0.199 0.000 1.101 201 S CB -0.297 62.917 63.200 0.023 0.000 0.995 201 S HN 0.713 nan 8.310 nan 0.000 0.468 202 c N 3.943 122.534 118.600 -0.014 0.000 2.322 202 c HA 0.450 4.983 4.570 -0.061 0.000 0.324 202 c C 1.577 175.764 174.090 0.162 0.000 1.284 202 c CA -0.766 55.612 56.329 0.082 0.000 1.606 202 c CB 0.750 43.227 42.510 -0.055 0.000 2.251 202 c HN 0.920 nan 8.230 nan 0.000 0.502 203 S N 1.233 117.077 115.700 0.240 0.000 2.603 203 S HA -0.079 4.355 4.470 -0.061 0.000 0.220 203 S C 1.656 176.422 174.600 0.277 0.000 0.967 203 S CA -0.097 58.284 58.200 0.302 0.000 0.920 203 S CB -0.179 63.284 63.200 0.439 0.000 0.773 203 S HN 0.922 nan 8.310 nan 0.000 0.529 204 W N 4.085 125.106 121.300 -0.465 0.000 2.300 204 W HA -0.252 4.376 4.660 -0.053 0.000 0.346 204 W C -1.575 174.868 176.519 -0.126 0.000 1.405 204 W CA 2.136 59.110 57.345 -0.619 0.000 1.281 204 W CB -2.096 26.799 29.460 -0.942 0.000 1.097 204 W HN 0.242 nan 8.180 nan 0.000 0.470 205 P HA -0.080 nan 4.420 nan 0.000 0.221 205 P C 1.513 178.901 177.300 0.146 0.000 1.150 205 P CA 2.952 66.041 63.100 -0.019 0.000 0.800 205 P CB -0.491 31.100 31.700 -0.181 0.000 0.787 206 A N -0.478 122.432 122.820 0.149 0.000 1.940 206 A HA -0.195 4.088 4.320 -0.061 0.000 0.219 206 A C 1.767 179.354 177.584 0.004 0.000 1.176 206 A CA 1.334 53.379 52.037 0.013 0.000 0.631 206 A CB -1.914 17.033 19.000 -0.089 0.000 0.814 206 A HN 0.168 nan 8.150 nan 0.000 0.446 207 Y N -0.800 119.582 120.300 0.137 0.000 2.477 207 Y HA 0.248 4.765 4.550 -0.056 0.000 0.303 207 Y C 1.187 177.193 175.900 0.177 0.000 1.202 207 Y CA 0.399 58.583 58.100 0.141 0.000 1.282 207 Y CB -0.234 38.300 38.460 0.123 0.000 1.071 207 Y HN 0.232 nan 8.280 nan 0.000 0.510 208 M N -0.221 119.563 119.600 0.307 0.000 2.959 208 M HA 0.125 4.568 4.480 -0.061 0.000 0.337 208 M C -0.770 175.716 176.300 0.310 0.000 1.220 208 M CA 0.073 55.536 55.300 0.272 0.000 0.893 208 M CB 0.685 33.423 32.600 0.231 0.000 1.322 208 M HN 0.226 nan 8.290 nan 0.000 0.519 209 W N 2.775 124.114 121.300 0.065 0.000 2.736 209 W HA 0.509 5.132 4.660 -0.062 0.000 0.335 209 W C -2.524 173.942 176.519 -0.088 0.000 1.059 209 W CA -1.310 56.055 57.345 0.033 0.000 1.226 209 W CB 2.147 31.663 29.460 0.094 0.000 1.416 209 W HN 0.062 nan 8.180 nan 0.000 0.505 210 P HA 0.221 nan 4.420 nan 0.000 0.275 210 P C 0.391 177.215 177.300 -0.793 0.000 1.310 210 P CA 0.317 62.529 63.100 -1.479 0.000 0.904 210 P CB 0.120 30.466 31.700 -2.257 0.000 1.381 211 F N -0.553 119.294 119.950 -0.171 0.000 2.727 211 F HA 0.267 4.757 4.527 -0.062 0.000 0.302 211 F C 0.587 176.382 175.800 -0.008 0.000 1.097 211 F CA -0.201 57.747 58.000 -0.087 0.000 1.330 211 F CB 0.307 39.263 39.000 -0.072 0.000 1.084 211 F HN -0.161 nan 8.300 nan 0.000 0.578 212 Q N 1.354 121.242 119.800 0.146 0.000 2.320 212 Q HA 0.238 4.542 4.340 -0.061 0.000 0.268 212 Q C -0.713 175.368 176.000 0.135 0.000 1.023 212 Q CA -0.631 55.256 55.803 0.140 0.000 0.744 212 Q CB 1.136 29.962 28.738 0.146 0.000 1.246 212 Q HN -0.146 nan 8.270 nan 0.000 0.462 213 K N 3.436 123.904 120.400 0.113 0.000 2.402 213 K HA 0.228 4.511 4.320 -0.061 0.000 0.285 213 K C -2.333 174.289 176.600 0.037 0.000 1.054 213 K CA -1.626 54.729 56.287 0.113 0.000 1.001 213 K CB -0.236 32.322 32.500 0.097 0.000 0.946 213 K HN 0.382 nan 8.250 nan 0.000 0.473 214 P HA 0.073 nan 4.420 nan 0.000 0.275 214 P C -0.238 176.837 177.300 -0.376 0.000 1.228 214 P CA -0.427 62.483 63.100 -0.317 0.000 0.786 214 P CB 0.468 31.776 31.700 -0.652 0.000 0.927 215 N N 1.700 120.155 118.700 -0.408 0.000 2.437 215 N HA 0.064 4.767 4.740 -0.061 0.000 0.243 215 N C 0.099 175.311 175.510 -0.497 0.000 1.041 215 N CA 0.025 52.891 53.050 -0.305 0.000 0.940 215 N CB -0.090 38.291 38.487 -0.177 0.000 1.133 215 N HN 0.301 nan 8.380 nan 0.000 0.506 216 Y N 1.592 121.702 120.300 -0.317 0.000 2.395 216 Y HA -0.062 4.452 4.550 -0.060 0.000 0.293 216 Y C 2.235 177.896 175.900 -0.399 0.000 1.123 216 Y CA 0.894 58.724 58.100 -0.451 0.000 1.227 216 Y CB 0.049 38.310 38.460 -0.332 0.000 1.012 216 Y HN 0.444 nan 8.280 nan 0.000 0.552 217 T N -0.244 114.244 114.554 -0.111 0.000 2.684 217 T HA -0.264 4.049 4.350 -0.061 0.000 0.267 217 T C 1.769 176.386 174.700 -0.137 0.000 1.036 217 T CA 1.802 63.841 62.100 -0.102 0.000 1.148 217 T CB -0.228 68.607 68.868 -0.054 0.000 0.863 217 T HN 0.433 nan 8.240 nan 0.000 0.436 218 E N 0.357 120.461 120.200 -0.159 0.000 2.051 218 E HA -0.098 4.215 4.350 -0.061 0.000 0.192 218 E C 2.203 178.717 176.600 -0.144 0.000 0.991 218 E CA 0.953 57.306 56.400 -0.080 0.000 0.799 218 E CB -0.204 29.445 29.700 -0.085 0.000 0.748 218 E HN 0.476 nan 8.360 nan 0.000 0.449 219 I N 0.671 120.899 120.570 -0.570 0.000 2.226 219 I HA -0.263 3.871 4.170 -0.061 0.000 0.245 219 I C 2.823 178.706 176.117 -0.390 0.000 1.100 219 I CA 0.971 61.811 61.300 -0.765 0.000 1.374 219 I CB -0.262 36.962 38.000 -1.294 0.000 1.057 219 I HN 0.093 nan 8.210 nan 0.000 0.413 220 R N 0.751 120.978 120.500 -0.456 0.000 2.120 220 R HA -0.201 4.102 4.340 -0.061 0.000 0.234 220 R C 2.201 178.496 176.300 -0.009 0.000 1.123 220 R CA 1.420 57.407 56.100 -0.189 0.000 0.975 220 R CB -0.123 30.094 30.300 -0.139 0.000 0.866 220 R HN 0.457 nan 8.270 nan 0.000 0.446 221 Q N -1.101 118.658 119.800 -0.069 0.000 2.226 221 Q HA -0.180 4.124 4.340 -0.061 0.000 0.204 221 Q C 0.688 176.545 176.000 -0.238 0.000 0.975 221 Q CA 1.501 57.185 55.803 -0.198 0.000 0.866 221 Q CB 0.188 28.704 28.738 -0.371 0.000 0.915 221 Q HN 0.492 nan 8.270 nan 0.000 0.440 222 Y N -2.572 117.830 120.300 0.169 0.000 2.426 222 Y HA 0.195 4.706 4.550 -0.066 0.000 0.249 222 Y C 0.356 176.513 175.900 0.429 0.000 1.103 222 Y CA -0.549 57.731 58.100 0.300 0.000 1.256 222 Y CB 1.071 39.782 38.460 0.417 0.000 1.208 222 Y HN -0.033 nan 8.280 nan 0.000 0.519 223 c N -0.170 118.707 118.600 0.461 0.000 2.626 223 c HA 0.241 4.774 4.570 -0.061 0.000 0.310 223 c C 1.198 175.508 174.090 0.367 0.000 1.191 223 c CA -0.973 55.608 56.329 0.420 0.000 1.517 223 c CB 1.331 44.077 42.510 0.393 0.000 2.102 223 c HN 0.463 nan 8.230 nan 0.000 0.479 224 N N -0.166 118.649 118.700 0.190 0.000 2.207 224 N HA 0.006 4.709 4.740 -0.061 0.000 0.182 224 N C -0.138 175.396 175.510 0.041 0.000 1.020 224 N CA 1.062 54.160 53.050 0.081 0.000 0.858 224 N CB 0.104 38.590 38.487 -0.001 0.000 0.991 224 N HN 0.886 nan 8.380 nan 0.000 0.427 225 H N -2.825 116.316 119.070 0.120 0.000 3.008 225 H HA 0.544 5.065 4.556 -0.058 0.000 0.354 225 H C -1.762 173.617 175.328 0.084 0.000 1.252 225 H CA -1.441 54.524 56.048 -0.138 0.000 1.117 225 H CB 0.383 30.105 29.762 -0.066 0.000 1.857 225 H HN 0.128 nan 8.280 nan 0.000 0.547 226 W N -0.282 121.179 121.300 0.267 0.000 3.129 226 W HA 0.636 5.257 4.660 -0.065 0.000 0.333 226 W C -1.204 175.406 176.519 0.152 0.000 1.141 226 W CA -1.249 56.187 57.345 0.152 0.000 1.224 226 W CB 1.250 30.761 29.460 0.086 0.000 1.393 226 W HN 0.369 nan 8.180 nan 0.000 0.499 227 R N 2.831 123.512 120.500 0.302 0.000 2.267 227 R HA 0.147 4.450 4.340 -0.061 0.000 0.319 227 R C 0.326 176.722 176.300 0.160 0.000 1.067 227 R CA -0.208 55.999 56.100 0.179 0.000 0.936 227 R CB 0.920 31.304 30.300 0.139 0.000 1.006 227 R HN 0.655 nan 8.270 nan 0.000 0.452 228 N N 1.415 120.152 118.700 0.061 0.000 2.409 228 N HA 0.085 4.788 4.740 -0.061 0.000 0.174 228 N C -0.043 175.195 175.510 -0.454 0.000 1.037 228 N CA 0.610 53.612 53.050 -0.080 0.000 0.898 228 N CB 0.500 38.951 38.487 -0.060 0.000 1.010 228 N HN 0.431 nan 8.380 nan 0.000 0.445 229 F N -0.366 119.195 119.950 -0.649 0.000 2.824 229 F HA 0.594 5.083 4.527 -0.062 0.000 0.330 229 F C -0.543 174.969 175.800 -0.480 0.000 1.175 229 F CA -1.352 56.136 58.000 -0.853 0.000 0.974 229 F CB 1.009 39.323 39.000 -1.143 0.000 1.430 229 F HN -0.167 nan 8.300 nan 0.000 0.507 230 A N 1.578 123.734 122.820 -1.107 0.000 2.536 230 A HA 0.122 4.406 4.320 -0.061 0.000 0.234 230 A C -0.974 176.378 177.584 -0.386 0.000 1.076 230 A CA -0.167 51.410 52.037 -0.766 0.000 0.769 230 A CB -0.224 18.206 19.000 -0.949 0.000 1.020 230 A HN 0.569 nan 8.150 nan 0.000 0.508 231 D N 0.508 120.764 120.400 -0.240 0.000 2.458 231 D HA 0.169 4.772 4.640 -0.061 0.000 0.243 231 D C 0.348 176.618 176.300 -0.051 0.000 1.146 231 D CA 0.458 54.406 54.000 -0.087 0.000 0.877 231 D CB 0.352 41.145 40.800 -0.012 0.000 1.176 231 D HN 0.477 nan 8.370 nan 0.000 0.461 232 I N 1.856 122.436 120.570 0.016 0.000 2.779 232 I HA 0.016 4.149 4.170 -0.061 0.000 0.285 232 I C 0.278 176.419 176.117 0.039 0.000 1.134 232 I CA 0.092 61.416 61.300 0.038 0.000 1.398 232 I CB 0.531 38.582 38.000 0.085 0.000 1.404 232 I HN 0.442 nan 8.210 nan 0.000 0.587 233 D N 3.802 124.215 120.400 0.021 0.000 2.732 233 D HA 0.185 4.789 4.640 -0.061 0.000 0.292 233 D C -0.992 175.312 176.300 0.007 0.000 1.135 233 D CA -0.584 53.424 54.000 0.013 0.000 1.071 233 D CB 0.399 41.205 40.800 0.010 0.000 1.457 233 D HN 0.252 nan 8.370 nan 0.000 0.547 234 D N -0.380 120.025 120.400 0.007 0.000 2.671 234 D HA 0.278 4.881 4.640 -0.061 0.000 0.228 234 D C -0.853 175.476 176.300 0.048 0.000 1.102 234 D CA 0.224 54.237 54.000 0.022 0.000 1.044 234 D CB -0.854 39.975 40.800 0.049 0.000 1.113 234 D HN 0.474 nan 8.370 nan 0.000 0.480 235 S N 0.817 116.551 115.700 0.058 0.000 2.547 235 S HA 0.164 4.598 4.470 -0.061 0.000 0.270 235 S C 0.600 175.299 174.600 0.164 0.000 1.150 235 S CA -1.050 57.211 58.200 0.102 0.000 0.850 235 S CB 0.498 63.741 63.200 0.072 0.000 1.118 235 S HN 0.397 nan 8.310 nan 0.000 0.461 236 W N 3.004 124.299 121.300 -0.009 0.000 2.388 236 W HA -0.103 4.520 4.660 -0.061 0.000 0.294 236 W C 1.676 178.205 176.519 0.017 0.000 1.212 236 W CA 1.559 58.900 57.345 -0.007 0.000 1.271 236 W CB -0.132 29.323 29.460 -0.009 0.000 1.126 236 W HN 0.986 nan 8.180 nan 0.000 0.535 237 K N 0.784 121.161 120.400 -0.037 0.000 2.074 237 K HA -0.274 4.009 4.320 -0.061 0.000 0.209 237 K C 2.330 178.845 176.600 -0.141 0.000 1.048 237 K CA 2.330 58.531 56.287 -0.143 0.000 0.926 237 K CB -0.699 31.785 32.500 -0.028 0.000 0.713 237 K HN 0.008 nan 8.250 nan 0.000 0.444 238 S N -0.022 115.642 115.700 -0.059 0.000 2.368 238 S HA -0.075 4.358 4.470 -0.061 0.000 0.224 238 S C 1.888 176.483 174.600 -0.010 0.000 1.029 238 S CA 1.165 59.350 58.200 -0.024 0.000 0.988 238 S CB -0.272 62.931 63.200 0.005 0.000 0.838 238 S HN 0.344 nan 8.310 nan 0.000 0.462 239 I N 1.632 122.179 120.570 -0.038 0.000 2.179 239 I HA -0.153 3.980 4.170 -0.061 0.000 0.242 239 I C 2.449 178.487 176.117 -0.131 0.000 1.088 239 I CA 1.500 62.804 61.300 0.005 0.000 1.357 239 I CB -1.243 36.787 38.000 0.050 0.000 1.051 239 I HN 0.369 nan 8.210 nan 0.000 0.409 240 K N 0.564 120.681 120.400 -0.472 0.000 2.063 240 K HA -0.178 4.106 4.320 -0.061 0.000 0.208 240 K C 2.379 178.898 176.600 -0.134 0.000 1.048 240 K CA 1.763 57.778 56.287 -0.455 0.000 0.928 240 K CB -0.234 31.849 32.500 -0.694 0.000 0.713 240 K HN 0.192 nan 8.250 nan 0.000 0.442 241 S N 1.149 116.809 115.700 -0.067 0.000 2.359 241 S HA -0.160 4.273 4.470 -0.061 0.000 0.224 241 S C 1.967 176.703 174.600 0.227 0.000 1.035 241 S CA 1.167 59.429 58.200 0.103 0.000 1.018 241 S CB -0.230 63.035 63.200 0.108 0.000 0.876 241 S HN 0.211 nan 8.310 nan 0.000 0.448 242 I N 1.055 121.747 120.570 0.204 0.000 2.179 242 I HA -0.167 3.966 4.170 -0.061 0.000 0.242 242 I C 2.358 178.574 176.117 0.165 0.000 1.088 242 I CA 1.150 62.588 61.300 0.230 0.000 1.357 242 I CB -0.353 37.780 38.000 0.222 0.000 1.051 242 I HN 0.318 nan 8.210 nan 0.000 0.409 243 L N 0.265 121.558 121.223 0.117 0.000 2.012 243 L HA -0.266 4.037 4.340 -0.061 0.000 0.210 243 L C 2.150 179.179 176.870 0.265 0.000 1.073 243 L CA 1.407 56.329 54.840 0.137 0.000 0.748 243 L CB -0.723 41.362 42.059 0.043 0.000 0.891 243 L HN 0.296 nan 8.230 nan 0.000 0.431 244 D N -1.228 119.280 120.400 0.181 0.000 2.178 244 D HA -0.208 4.395 4.640 -0.061 0.000 0.202 244 D C 1.725 178.096 176.300 0.120 0.000 0.974 244 D CA 0.919 55.016 54.000 0.161 0.000 0.841 244 D CB -0.188 40.670 40.800 0.096 0.000 0.953 244 D HN 0.423 nan 8.370 nan 0.000 0.478 245 W N 1.796 123.016 121.300 -0.134 0.000 2.379 245 W HA -0.196 4.427 4.660 -0.060 0.000 0.307 245 W C 2.180 178.579 176.519 -0.200 0.000 1.200 245 W CA 1.979 59.107 57.345 -0.363 0.000 1.297 245 W CB -0.380 28.456 29.460 -1.040 0.000 1.140 245 W HN -0.175 nan 8.180 nan 0.000 0.507 246 T N 0.261 114.951 114.554 0.225 0.000 2.595 246 T HA -0.313 4.000 4.350 -0.061 0.000 0.264 246 T C 2.022 176.700 174.700 -0.036 0.000 1.058 246 T CA 2.879 65.067 62.100 0.146 0.000 1.166 246 T CB -1.157 67.874 68.868 0.273 0.000 0.863 246 T HN 0.342 nan 8.240 nan 0.000 0.415 247 S N 1.613 117.362 115.700 0.083 0.000 2.365 247 S HA -0.181 4.252 4.470 -0.061 0.000 0.225 247 S C 1.874 176.381 174.600 -0.156 0.000 1.039 247 S CA 1.355 59.481 58.200 -0.124 0.000 1.033 247 S CB -1.171 61.958 63.200 -0.119 0.000 0.887 247 S HN 0.446 nan 8.310 nan 0.000 0.447 248 F N 3.360 123.162 119.950 -0.247 0.000 2.126 248 F HA -0.006 4.484 4.527 -0.062 0.000 0.299 248 F C 1.793 177.378 175.800 -0.358 0.000 1.096 248 F CA 1.595 59.430 58.000 -0.274 0.000 1.255 248 F CB -0.266 38.577 39.000 -0.262 0.000 0.997 248 F HN 0.217 nan 8.300 nan 0.000 0.479 249 N N 0.757 119.216 118.700 -0.401 0.000 2.276 249 N HA -0.031 4.673 4.740 -0.061 0.000 0.212 249 N C 1.502 176.766 175.510 -0.411 0.000 1.127 249 N CA 0.453 53.198 53.050 -0.510 0.000 0.834 249 N CB -0.002 37.908 38.487 -0.962 0.000 1.014 249 N HN 0.641 nan 8.380 nan 0.000 0.491 250 Q N 0.670 120.272 119.800 -0.330 0.000 2.124 250 Q HA -0.170 4.133 4.340 -0.061 0.000 0.202 250 Q C 1.396 177.268 176.000 -0.212 0.000 0.977 250 Q CA 1.300 56.964 55.803 -0.233 0.000 0.850 250 Q CB -0.191 28.428 28.738 -0.198 0.000 0.901 250 Q HN -0.001 nan 8.270 nan 0.000 0.429 251 E N 1.062 121.121 120.200 -0.234 0.000 2.209 251 E HA -0.167 4.147 4.350 -0.061 0.000 0.196 251 E C 1.913 178.411 176.600 -0.170 0.000 0.993 251 E CA 1.326 57.607 56.400 -0.197 0.000 0.819 251 E CB 0.019 29.600 29.700 -0.199 0.000 0.745 251 E HN 0.412 nan 8.360 nan 0.000 0.477 252 R N -0.771 119.615 120.500 -0.191 0.000 2.140 252 R HA 0.117 4.420 4.340 -0.061 0.000 0.213 252 R C 2.092 178.227 176.300 -0.275 0.000 1.059 252 R CA 1.192 57.188 56.100 -0.174 0.000 1.000 252 R CB 0.053 30.278 30.300 -0.126 0.000 0.910 252 R HN 0.406 nan 8.270 nan 0.000 0.455 253 I N -4.343 116.049 120.570 -0.297 0.000 4.032 253 I HA 0.141 4.275 4.170 -0.061 0.000 0.313 253 I C 1.427 177.464 176.117 -0.133 0.000 1.272 253 I CA -0.027 61.056 61.300 -0.363 0.000 1.307 253 I CB 0.196 38.008 38.000 -0.313 0.000 1.155 253 I HN -0.231 nan 8.210 nan 0.000 0.431 254 V N 2.349 122.214 119.914 -0.081 0.000 2.233 254 V HA -0.252 3.831 4.120 -0.061 0.000 0.247 254 V C 2.139 178.246 176.094 0.023 0.000 1.050 254 V CA 2.548 64.851 62.300 0.005 0.000 1.010 254 V CB -0.748 31.086 31.823 0.018 0.000 0.637 254 V HN 0.423 nan 8.190 nan 0.000 0.444 255 D N -0.406 119.984 120.400 -0.016 0.000 2.264 255 D HA -0.108 4.495 4.640 -0.061 0.000 0.208 255 D C 1.957 178.262 176.300 0.008 0.000 0.966 255 D CA 1.243 55.240 54.000 -0.005 0.000 0.864 255 D CB -0.143 40.637 40.800 -0.032 0.000 0.933 255 D HN 0.395 nan 8.370 nan 0.000 0.499 256 V N -0.059 119.863 119.914 0.012 0.000 2.970 256 V HA 0.128 4.212 4.120 -0.061 0.000 0.260 256 V C 0.804 176.982 176.094 0.141 0.000 1.100 256 V CA 0.714 63.046 62.300 0.053 0.000 1.122 256 V CB -0.455 31.383 31.823 0.026 0.000 0.721 256 V HN 0.082 nan 8.190 nan 0.000 0.483 257 A N -0.275 122.629 122.820 0.140 0.000 2.371 257 A HA 0.739 5.022 4.320 -0.061 0.000 0.257 257 A C 0.486 178.026 177.584 -0.072 0.000 1.089 257 A CA 0.504 52.594 52.037 0.089 0.000 0.794 257 A CB 0.212 19.312 19.000 0.166 0.000 1.029 257 A HN 1.325 nan 8.150 nan 0.000 0.488 258 G N 0.532 109.073 108.800 -0.433 0.000 2.328 258 G HA2 0.488 4.411 3.960 -0.061 0.000 0.295 258 G HA3 0.488 4.411 3.960 -0.061 0.000 0.295 258 G C -3.525 170.724 174.900 -1.084 0.000 1.413 258 G CA -0.829 43.967 45.100 -0.506 0.000 0.817 258 G HN 0.470 nan 8.290 nan 0.000 0.546 259 P HA 0.256 nan 4.420 nan 0.000 0.260 259 P C 1.128 178.204 177.300 -0.373 0.000 1.172 259 P CA 2.370 65.281 63.100 -0.315 0.000 0.760 259 P CB 0.719 32.411 31.700 -0.014 0.000 0.773 260 G N 2.270 110.875 108.800 -0.324 0.000 2.241 260 G HA2 -0.108 3.815 3.960 -0.061 0.000 0.244 260 G HA3 -0.108 3.815 3.960 -0.061 0.000 0.244 260 G C 0.362 175.099 174.900 -0.272 0.000 0.998 260 G CA -0.230 44.763 45.100 -0.178 0.000 0.621 260 G HN 0.939 nan 8.290 nan 0.000 0.519 261 G N -0.751 107.642 108.800 -0.678 0.000 2.668 261 G HA2 0.536 4.460 3.960 -0.061 0.000 0.284 261 G HA3 0.536 4.460 3.960 -0.061 0.000 0.284 261 G C -0.852 173.522 174.900 -0.876 0.000 1.456 261 G CA -0.485 44.365 45.100 -0.417 0.000 1.214 261 G HN 0.480 nan 8.290 nan 0.000 0.568 262 W N 1.110 122.040 121.300 -0.616 0.000 2.864 262 W HA 0.467 5.090 4.660 -0.062 0.000 0.343 262 W C 0.035 175.809 176.519 -1.242 0.000 1.109 262 W CA -1.167 55.792 57.345 -0.643 0.000 1.192 262 W CB 1.638 30.904 29.460 -0.322 0.000 1.426 262 W HN 0.246 nan 8.180 nan 0.000 0.529 263 N N 2.143 120.573 118.700 -0.449 0.000 2.513 263 N HA 0.014 4.717 4.740 -0.061 0.000 0.268 263 N C -1.109 174.252 175.510 -0.248 0.000 1.180 263 N CA 0.297 53.119 53.050 -0.380 0.000 0.948 263 N CB 0.946 39.430 38.487 -0.004 0.000 1.083 263 N HN 0.394 nan 8.380 nan 0.000 0.455 264 D N 2.235 122.522 120.400 -0.188 0.000 2.464 264 D HA 0.229 4.833 4.640 -0.061 0.000 0.243 264 D C -1.940 174.336 176.300 -0.041 0.000 1.104 264 D CA -1.951 51.997 54.000 -0.087 0.000 0.883 264 D CB 1.307 42.111 40.800 0.007 0.000 1.050 264 D HN 0.259 nan 8.370 nan 0.000 0.524 265 P HA 0.141 nan 4.420 nan 0.000 0.255 265 P C -0.306 177.095 177.300 0.168 0.000 1.301 265 P CA -0.004 63.032 63.100 -0.106 0.000 0.817 265 P CB 0.349 31.723 31.700 -0.544 0.000 1.259 266 D N -1.120 119.406 120.400 0.210 0.000 7.802 266 D HA -0.125 4.479 4.640 -0.061 0.000 0.328 266 D C -0.117 176.402 176.300 0.365 0.000 2.652 266 D CA 0.124 54.273 54.000 0.249 0.000 1.867 266 D CB -0.918 39.985 40.800 0.171 0.000 1.152 266 D HN -0.079 nan 8.370 nan 0.000 1.176 267 M N 0.566 120.294 119.600 0.212 0.000 2.252 267 M HA 0.117 4.560 4.480 -0.061 0.000 0.329 267 M C 0.306 176.593 176.300 -0.020 0.000 1.101 267 M CA 0.355 55.731 55.300 0.127 0.000 1.117 267 M CB 0.151 32.774 32.600 0.040 0.000 1.563 267 M HN 0.178 nan 8.290 nan 0.000 0.445 268 L N 3.208 124.361 121.223 -0.116 0.000 2.410 268 L HA 0.093 4.396 4.340 -0.061 0.000 0.273 268 L C 0.893 177.631 176.870 -0.220 0.000 1.144 268 L CA -0.546 54.113 54.840 -0.303 0.000 0.863 268 L CB 0.358 42.270 42.059 -0.245 0.000 1.140 268 L HN 0.693 nan 8.230 nan 0.000 0.463 269 V N 1.092 120.861 119.914 -0.242 0.000 3.376 269 V HA 0.248 4.331 4.120 -0.061 0.000 0.313 269 V C 0.820 176.816 176.094 -0.164 0.000 1.393 269 V CA -0.338 61.858 62.300 -0.172 0.000 1.125 269 V CB -0.566 31.182 31.823 -0.125 0.000 1.037 269 V HN 0.520 nan 8.190 nan 0.000 0.440 270 I N 2.881 123.345 120.570 -0.177 0.000 2.775 270 I HA 0.411 4.545 4.170 -0.061 0.000 0.290 270 I C 1.572 177.635 176.117 -0.090 0.000 1.203 270 I CA 1.864 63.087 61.300 -0.129 0.000 1.433 270 I CB 0.289 38.216 38.000 -0.122 0.000 1.354 270 I HN 0.511 nan 8.210 nan 0.000 0.579 271 G N 3.531 112.294 108.800 -0.061 0.000 2.157 271 G HA2 -0.233 3.690 3.960 -0.061 0.000 0.248 271 G HA3 -0.233 3.690 3.960 -0.061 0.000 0.248 271 G C 0.395 175.148 174.900 -0.246 0.000 0.979 271 G CA -0.015 45.040 45.100 -0.076 0.000 0.650 271 G HN 0.609 nan 8.290 nan 0.000 0.529 272 N N -0.660 117.851 118.700 -0.315 0.000 2.129 272 N HA 0.647 5.351 4.740 -0.061 0.000 0.245 272 N C 1.106 176.161 175.510 -0.758 0.000 1.262 272 N CA 0.638 53.306 53.050 -0.636 0.000 0.910 272 N CB -0.170 38.112 38.487 -0.342 0.000 1.215 272 N HN 0.130 nan 8.380 nan 0.000 0.366 273 F N -0.947 118.978 119.950 -0.042 0.000 2.729 273 F HA 0.389 4.879 4.527 -0.062 0.000 0.304 273 F C 2.022 177.811 175.800 -0.018 0.000 1.008 273 F CA -0.172 57.808 58.000 -0.032 0.000 1.188 273 F CB -0.204 38.765 39.000 -0.052 0.000 0.980 273 F HN 0.365 nan 8.300 nan 0.000 0.627 274 G N 0.645 109.531 108.800 0.144 0.000 2.838 274 G HA2 0.245 4.169 3.960 -0.061 0.000 0.210 274 G HA3 0.245 4.169 3.960 -0.061 0.000 0.210 274 G C 0.439 175.382 174.900 0.071 0.000 1.153 274 G CA 0.122 45.283 45.100 0.101 0.000 0.778 274 G HN 0.039 nan 8.290 nan 0.000 0.539 275 L N 1.930 123.176 121.223 0.039 0.000 2.317 275 L HA 0.404 4.707 4.340 -0.061 0.000 0.281 275 L C 0.790 177.656 176.870 -0.006 0.000 1.024 275 L CA -0.788 54.058 54.840 0.010 0.000 0.810 275 L CB 1.943 43.989 42.059 -0.022 0.000 1.240 275 L HN 0.159 nan 8.230 nan 0.000 0.427 276 S N 1.947 117.617 115.700 -0.050 0.000 2.596 276 S HA -0.003 4.430 4.470 -0.061 0.000 0.260 276 S C 0.998 175.599 174.600 0.002 0.000 1.336 276 S CA -0.482 57.703 58.200 -0.026 0.000 0.993 276 S CB 0.707 63.852 63.200 -0.092 0.000 0.923 276 S HN 0.867 nan 8.310 nan 0.000 0.567 277 W N 2.232 123.471 121.300 -0.102 0.000 2.338 277 W HA -0.201 4.423 4.660 -0.061 0.000 0.304 277 W C 1.518 177.973 176.519 -0.108 0.000 1.212 277 W CA 1.738 59.029 57.345 -0.089 0.000 1.264 277 W CB -0.595 28.824 29.460 -0.067 0.000 1.142 277 W HN 0.750 nan 8.180 nan 0.000 0.512 278 N N 0.572 119.144 118.700 -0.213 0.000 2.166 278 N HA -0.213 4.490 4.740 -0.061 0.000 0.186 278 N C 1.648 176.904 175.510 -0.424 0.000 1.019 278 N CA 1.850 54.699 53.050 -0.335 0.000 0.856 278 N CB -0.641 37.716 38.487 -0.218 0.000 0.993 278 N HN 0.459 nan 8.380 nan 0.000 0.426 279 Q N 0.821 120.361 119.800 -0.433 0.000 2.123 279 Q HA -0.050 4.253 4.340 -0.061 0.000 0.199 279 Q C 2.057 177.894 176.000 -0.271 0.000 0.966 279 Q CA 0.940 56.488 55.803 -0.425 0.000 0.845 279 Q CB -0.015 28.479 28.738 -0.407 0.000 0.907 279 Q HN 0.423 nan 8.270 nan 0.000 0.439 280 Q N -0.190 119.405 119.800 -0.342 0.000 2.061 280 Q HA -0.168 4.135 4.340 -0.061 0.000 0.204 280 Q C 2.220 177.937 176.000 -0.473 0.000 0.984 280 Q CA 1.618 57.187 55.803 -0.390 0.000 0.846 280 Q CB -0.135 28.350 28.738 -0.422 0.000 0.902 280 Q HN 0.213 nan 8.270 nan 0.000 0.421 281 V N 0.534 120.055 119.914 -0.655 0.000 2.287 281 V HA -0.304 3.780 4.120 -0.061 0.000 0.248 281 V C 2.207 178.135 176.094 -0.277 0.000 1.053 281 V CA 2.241 64.232 62.300 -0.514 0.000 1.027 281 V CB -0.849 30.643 31.823 -0.552 0.000 0.646 281 V HN 0.476 nan 8.190 nan 0.000 0.447 282 T N -0.872 113.546 114.554 -0.226 0.000 2.720 282 T HA -0.319 3.995 4.350 -0.061 0.000 0.268 282 T C 1.880 176.551 174.700 -0.048 0.000 1.037 282 T CA 2.086 64.133 62.100 -0.090 0.000 1.144 282 T CB -0.231 68.646 68.868 0.015 0.000 0.864 282 T HN 0.570 nan 8.240 nan 0.000 0.444 283 Q N -0.096 119.632 119.800 -0.120 0.000 2.020 283 Q HA -0.151 4.152 4.340 -0.061 0.000 0.202 283 Q C 2.365 178.260 176.000 -0.175 0.000 0.982 283 Q CA 1.587 57.238 55.803 -0.253 0.000 0.838 283 Q CB -0.214 28.190 28.738 -0.558 0.000 0.899 283 Q HN 0.351 nan 8.270 nan 0.000 0.423 284 M N 0.513 119.995 119.600 -0.196 0.000 2.073 284 M HA -0.198 4.246 4.480 -0.061 0.000 0.258 284 M C 1.962 178.263 176.300 0.001 0.000 1.070 284 M CA 2.173 57.415 55.300 -0.096 0.000 1.103 284 M CB -0.707 31.828 32.600 -0.109 0.000 1.321 284 M HN 0.316 nan 8.290 nan 0.000 0.405 285 A N -0.014 122.787 122.820 -0.030 0.000 1.873 285 A HA -0.169 4.115 4.320 -0.061 0.000 0.218 285 A C 2.129 179.719 177.584 0.009 0.000 1.193 285 A CA 1.885 53.913 52.037 -0.016 0.000 0.629 285 A CB -1.160 17.811 19.000 -0.048 0.000 0.826 285 A HN 0.547 nan 8.150 nan 0.000 0.447 286 L N -1.832 119.404 121.223 0.023 0.000 2.141 286 L HA -0.144 4.160 4.340 -0.061 0.000 0.209 286 L C 2.486 179.395 176.870 0.064 0.000 1.094 286 L CA 1.176 55.983 54.840 -0.056 0.000 0.763 286 L CB -1.223 40.728 42.059 -0.178 0.000 0.908 286 L HN 0.665 nan 8.230 nan 0.000 0.437 287 W N -0.000 121.216 121.300 -0.140 0.000 2.374 287 W HA -0.177 4.445 4.660 -0.062 0.000 0.288 287 W C 2.425 178.879 176.519 -0.108 0.000 1.218 287 W CA 0.807 58.088 57.345 -0.107 0.000 1.245 287 W CB 0.053 29.462 29.460 -0.086 0.000 1.126 287 W HN 0.194 nan 8.180 nan 0.000 0.545 288 A N 0.312 123.194 122.820 0.102 0.000 1.898 288 A HA -0.172 4.112 4.320 -0.061 0.000 0.216 288 A C 1.803 179.375 177.584 -0.020 0.000 1.181 288 A CA 1.213 53.254 52.037 0.008 0.000 0.620 288 A CB -0.894 18.110 19.000 0.007 0.000 0.819 288 A HN 0.066 nan 8.150 nan 0.000 0.442 289 I N -0.320 120.247 120.570 -0.005 0.000 2.163 289 I HA -0.243 3.891 4.170 -0.061 0.000 0.243 289 I C 2.279 178.411 176.117 0.025 0.000 1.085 289 I CA 1.637 62.948 61.300 0.018 0.000 1.347 289 I CB -0.977 37.051 38.000 0.045 0.000 1.044 289 I HN 0.375 nan 8.210 nan 0.000 0.408 290 M N 0.099 119.680 119.600 -0.033 0.000 2.659 290 M HA 0.117 4.561 4.480 -0.061 0.000 0.243 290 M C 0.997 177.255 176.300 -0.070 0.000 1.111 290 M CA 0.388 55.661 55.300 -0.044 0.000 1.070 290 M CB -0.121 32.362 32.600 -0.195 0.000 1.525 290 M HN 0.307 nan 8.290 nan 0.000 0.517 291 A N 0.927 123.688 122.820 -0.097 0.000 2.745 291 A HA -0.108 4.176 4.320 -0.061 0.000 0.296 291 A C 0.501 177.899 177.584 -0.310 0.000 1.500 291 A CA 0.578 52.497 52.037 -0.196 0.000 0.766 291 A CB -2.132 16.834 19.000 -0.057 0.000 1.030 291 A HN 0.654 nan 8.150 nan 0.000 0.489 292 A N -0.157 122.498 122.820 -0.275 0.000 2.340 292 A HA 0.681 4.964 4.320 -0.061 0.000 0.268 292 A C -1.651 175.750 177.584 -0.305 0.000 1.100 292 A CA -1.326 50.538 52.037 -0.289 0.000 0.803 292 A CB 0.077 18.849 19.000 -0.379 0.000 1.043 292 A HN 0.377 nan 8.150 nan 0.000 0.488 293 P HA 0.170 nan 4.420 nan 0.000 0.268 293 P C -0.889 176.300 177.300 -0.184 0.000 1.208 293 P CA 0.323 63.193 63.100 -0.383 0.000 0.777 293 P CB 0.306 31.764 31.700 -0.405 0.000 0.875 294 L N 2.846 123.877 121.223 -0.319 0.000 2.387 294 L HA 0.396 4.699 4.340 -0.061 0.000 0.259 294 L C -0.502 176.280 176.870 -0.147 0.000 1.050 294 L CA -0.226 54.561 54.840 -0.089 0.000 0.922 294 L CB -0.241 41.805 42.059 -0.021 0.000 1.280 294 L HN 0.289 nan 8.230 nan 0.000 0.449 295 F N 2.398 122.421 119.950 0.120 0.000 2.332 295 F HA 0.442 4.932 4.527 -0.060 0.000 0.368 295 F C 0.689 176.474 175.800 -0.024 0.000 1.110 295 F CA -0.592 57.458 58.000 0.083 0.000 1.087 295 F CB 1.217 40.240 39.000 0.040 0.000 1.235 295 F HN 0.311 nan 8.300 nan 0.000 0.470 296 M N 2.239 121.884 119.600 0.075 0.000 2.245 296 M HA 0.142 4.586 4.480 -0.061 0.000 0.344 296 M C 0.311 176.410 176.300 -0.334 0.000 1.170 296 M CA 0.322 55.541 55.300 -0.136 0.000 1.135 296 M CB 0.807 33.265 32.600 -0.237 0.000 1.574 296 M HN 0.422 nan 8.290 nan 0.000 0.452 297 S N 3.110 118.615 115.700 -0.325 0.000 2.664 297 S HA 0.530 4.964 4.470 -0.061 0.000 0.262 297 S C -1.307 173.136 174.600 -0.262 0.000 1.229 297 S CA -0.794 57.136 58.200 -0.450 0.000 1.151 297 S CB -0.045 62.983 63.200 -0.287 0.000 1.054 297 S HN 0.857 nan 8.310 nan 0.000 0.483 298 N N 1.534 120.167 118.700 -0.112 0.000 3.106 298 N HA 0.366 5.069 4.740 -0.061 0.000 0.253 298 N C -2.044 173.662 175.510 0.327 0.000 1.506 298 N CA -0.850 52.213 53.050 0.021 0.000 0.876 298 N CB 0.487 38.952 38.487 -0.037 0.000 1.452 298 N HN 0.168 nan 8.380 nan 0.000 0.542 299 D N 0.292 120.797 120.400 0.174 0.000 2.428 299 D HA 0.277 4.880 4.640 -0.061 0.000 0.221 299 D C 0.581 176.988 176.300 0.177 0.000 1.123 299 D CA -0.395 53.801 54.000 0.327 0.000 0.869 299 D CB 0.439 41.413 40.800 0.291 0.000 1.032 299 D HN 0.616 nan 8.370 nan 0.000 0.506 300 L N 3.063 124.334 121.223 0.079 0.000 2.549 300 L HA -0.034 4.269 4.340 -0.061 0.000 0.229 300 L C 2.238 179.096 176.870 -0.020 0.000 1.158 300 L CA 0.585 55.389 54.840 -0.059 0.000 0.842 300 L CB -0.041 41.825 42.059 -0.321 0.000 0.952 300 L HN 0.223 nan 8.230 nan 0.000 0.452 301 R N -1.189 119.283 120.500 -0.046 0.000 2.119 301 R HA 0.047 4.351 4.340 -0.061 0.000 0.222 301 R C 0.277 176.316 176.300 -0.436 0.000 1.088 301 R CA 0.672 56.633 56.100 -0.233 0.000 0.984 301 R CB 0.156 30.294 30.300 -0.271 0.000 0.884 301 R HN 0.379 nan 8.270 nan 0.000 0.447 302 H N -0.323 118.781 119.070 0.057 0.000 2.423 302 H HA 0.302 4.821 4.556 -0.061 0.000 0.237 302 H C -1.109 174.231 175.328 0.019 0.000 1.391 302 H CA -0.331 55.741 56.048 0.040 0.000 1.453 302 H CB 0.566 30.355 29.762 0.045 0.000 1.484 302 H HN 0.070 nan 8.280 nan 0.000 0.505 303 I N 2.142 122.772 120.570 0.100 0.000 2.533 303 I HA 0.194 4.328 4.170 -0.061 0.000 0.290 303 I C 0.175 176.338 176.117 0.076 0.000 1.056 303 I CA -0.607 60.745 61.300 0.087 0.000 1.057 303 I CB 1.533 39.616 38.000 0.139 0.000 1.240 303 I HN 0.359 nan 8.210 nan 0.000 0.423 304 S N 6.672 122.400 115.700 0.046 0.000 2.568 304 S HA 0.274 4.708 4.470 -0.061 0.000 0.282 304 S C -1.889 172.724 174.600 0.022 0.000 1.338 304 S CA -0.663 57.547 58.200 0.017 0.000 1.045 304 S CB 0.854 64.044 63.200 -0.016 0.000 0.873 304 S HN 0.544 nan 8.310 nan 0.000 0.516 305 P HA -0.139 nan 4.420 nan 0.000 0.216 305 P C 1.495 178.775 177.300 -0.033 0.000 1.150 305 P CA 1.301 64.384 63.100 -0.028 0.000 0.843 305 P CB 0.020 31.688 31.700 -0.054 0.000 0.787 306 Q N -0.786 118.960 119.800 -0.090 0.000 2.050 306 Q HA -0.126 4.177 4.340 -0.061 0.000 0.202 306 Q C 2.291 178.368 176.000 0.129 0.000 0.980 306 Q CA 2.105 57.822 55.803 -0.144 0.000 0.840 306 Q CB -1.030 27.357 28.738 -0.585 0.000 0.898 306 Q HN 0.157 nan 8.270 nan 0.000 0.424 307 A N 0.870 123.801 122.820 0.184 0.000 1.877 307 A HA -0.257 4.026 4.320 -0.061 0.000 0.216 307 A C 1.977 179.713 177.584 0.253 0.000 1.186 307 A CA 1.756 53.972 52.037 0.299 0.000 0.620 307 A CB -0.580 18.545 19.000 0.209 0.000 0.822 307 A HN 0.288 nan 8.150 nan 0.000 0.443 308 K N -0.277 120.241 120.400 0.196 0.000 2.044 308 K HA -0.189 4.095 4.320 -0.061 0.000 0.210 308 K C 2.165 178.773 176.600 0.013 0.000 1.049 308 K CA 1.535 57.895 56.287 0.122 0.000 0.927 308 K CB -0.383 32.114 32.500 -0.006 0.000 0.713 308 K HN 0.374 nan 8.250 nan 0.000 0.443 309 A N 1.275 124.119 122.820 0.040 0.000 1.877 309 A HA -0.172 4.112 4.320 -0.061 0.000 0.216 309 A C 2.077 179.723 177.584 0.104 0.000 1.186 309 A CA 1.548 53.609 52.037 0.039 0.000 0.620 309 A CB -0.703 18.322 19.000 0.043 0.000 0.822 309 A HN 0.416 nan 8.150 nan 0.000 0.443 310 L N -0.311 121.030 121.223 0.197 0.000 2.017 310 L HA -0.071 4.232 4.340 -0.061 0.000 0.208 310 L C 2.200 179.156 176.870 0.143 0.000 1.073 310 L CA 1.714 56.660 54.840 0.177 0.000 0.745 310 L CB -0.511 41.667 42.059 0.199 0.000 0.894 310 L HN 0.387 nan 8.230 nan 0.000 0.432 311 L N -1.116 120.227 121.223 0.200 0.000 2.291 311 L HA -0.132 4.171 4.340 -0.061 0.000 0.214 311 L C 2.045 179.143 176.870 0.380 0.000 1.120 311 L CA 0.863 55.882 54.840 0.299 0.000 0.799 311 L CB -0.287 42.013 42.059 0.401 0.000 0.925 311 L HN 0.431 nan 8.230 nan 0.000 0.446 312 Q N -1.257 118.658 119.800 0.192 0.000 2.282 312 Q HA 0.024 4.328 4.340 -0.061 0.000 0.206 312 Q C 0.025 176.064 176.000 0.065 0.000 0.878 312 Q CA -0.312 55.559 55.803 0.114 0.000 0.944 312 Q CB 0.456 29.118 28.738 -0.128 0.000 1.100 312 Q HN 0.237 nan 8.270 nan 0.000 0.509 313 D N 1.965 122.410 120.400 0.075 0.000 2.502 313 D HA -0.099 4.504 4.640 -0.061 0.000 0.249 313 D C 0.721 177.037 176.300 0.027 0.000 1.188 313 D CA 0.684 54.712 54.000 0.046 0.000 0.890 313 D CB 0.833 41.665 40.800 0.053 0.000 1.140 313 D HN 0.071 nan 8.370 nan 0.000 0.505 314 K N 3.241 123.648 120.400 0.011 0.000 2.002 314 K HA -0.163 4.120 4.320 -0.061 0.000 0.209 314 K C 1.092 177.690 176.600 -0.004 0.000 1.048 314 K CA 1.238 57.524 56.287 -0.002 0.000 0.930 314 K CB 0.197 32.694 32.500 -0.006 0.000 0.714 314 K HN 0.483 nan 8.250 nan 0.000 0.438 315 D N 0.146 120.549 120.400 0.005 0.000 2.144 315 D HA -0.134 4.469 4.640 -0.061 0.000 0.199 315 D C 1.978 178.279 176.300 0.002 0.000 0.984 315 D CA 0.991 54.994 54.000 0.006 0.000 0.834 315 D CB -0.081 40.729 40.800 0.016 0.000 0.955 315 D HN 0.054 nan 8.370 nan 0.000 0.465 316 V N 1.363 121.281 119.914 0.007 0.000 2.323 316 V HA -0.172 3.911 4.120 -0.061 0.000 0.244 316 V C 2.594 178.680 176.094 -0.014 0.000 1.041 316 V CA 0.875 63.177 62.300 0.004 0.000 1.025 316 V CB -0.315 31.516 31.823 0.014 0.000 0.656 316 V HN 0.129 nan 8.190 nan 0.000 0.451 317 I N 0.743 121.302 120.570 -0.019 0.000 2.194 317 I HA -0.307 3.826 4.170 -0.061 0.000 0.246 317 I C 2.673 178.747 176.117 -0.072 0.000 1.093 317 I CA 1.627 62.892 61.300 -0.058 0.000 1.355 317 I CB -0.569 37.386 38.000 -0.075 0.000 1.046 317 I HN 0.306 nan 8.210 nan 0.000 0.413 318 A N 0.843 123.634 122.820 -0.049 0.000 1.908 318 A HA -0.203 4.081 4.320 -0.061 0.000 0.218 318 A C 2.305 179.860 177.584 -0.049 0.000 1.181 318 A CA 1.600 53.609 52.037 -0.046 0.000 0.627 318 A CB -0.800 18.184 19.000 -0.027 0.000 0.818 318 A HN 0.398 nan 8.150 nan 0.000 0.445 319 I N -0.009 120.537 120.570 -0.039 0.000 2.142 319 I HA -0.289 3.844 4.170 -0.061 0.000 0.240 319 I C 2.603 178.680 176.117 -0.067 0.000 1.078 319 I CA 1.590 62.867 61.300 -0.040 0.000 1.343 319 I CB -0.471 37.519 38.000 -0.018 0.000 1.046 319 I HN 0.534 nan 8.210 nan 0.000 0.405 320 N N 0.960 119.612 118.700 -0.081 0.000 2.061 320 N HA -0.242 4.462 4.740 -0.061 0.000 0.193 320 N C 1.485 176.879 175.510 -0.193 0.000 1.030 320 N CA 1.492 54.462 53.050 -0.133 0.000 0.856 320 N CB 0.008 38.418 38.487 -0.129 0.000 1.023 320 N HN 0.393 nan 8.380 nan 0.000 0.424 321 Q N 1.013 120.718 119.800 -0.158 0.000 2.322 321 Q HA 0.015 4.318 4.340 -0.061 0.000 0.203 321 Q C -0.592 175.353 176.000 -0.093 0.000 0.923 321 Q CA -0.072 55.638 55.803 -0.155 0.000 0.949 321 Q CB -0.625 28.036 28.738 -0.128 0.000 1.039 321 Q HN 0.409 nan 8.270 nan 0.000 0.496 322 D N 1.750 122.102 120.400 -0.079 0.000 2.531 322 D HA -0.060 4.543 4.640 -0.061 0.000 0.239 322 D C -1.433 174.864 176.300 -0.006 0.000 1.144 322 D CA -0.978 52.997 54.000 -0.042 0.000 0.869 322 D CB 1.087 41.858 40.800 -0.049 0.000 1.160 322 D HN -0.047 nan 8.370 nan 0.000 0.484 323 P HA -0.109 nan 4.420 nan 0.000 0.220 323 P C 1.504 178.839 177.300 0.057 0.000 1.148 323 P CA 0.412 63.535 63.100 0.039 0.000 0.803 323 P CB 0.104 31.817 31.700 0.023 0.000 0.782 324 L N -0.473 120.767 121.223 0.028 0.000 2.079 324 L HA -0.003 4.300 4.340 -0.061 0.000 0.210 324 L C 1.317 178.235 176.870 0.079 0.000 1.081 324 L CA 1.867 56.722 54.840 0.026 0.000 0.752 324 L CB -1.251 40.792 42.059 -0.026 0.000 0.896 324 L HN 0.226 nan 8.230 nan 0.000 0.433 325 G N 0.208 109.090 108.800 0.136 0.000 2.272 325 G HA2 -0.362 3.561 3.960 -0.061 0.000 0.280 325 G HA3 -0.362 3.561 3.960 -0.061 0.000 0.280 325 G C 0.135 175.202 174.900 0.279 0.000 1.067 325 G CA 0.645 45.943 45.100 0.329 0.000 0.902 325 G HN 0.409 nan 8.290 nan 0.000 0.500 326 K N 0.072 120.560 120.400 0.146 0.000 2.265 326 K HA 0.499 4.782 4.320 -0.061 0.000 0.267 326 K C 0.575 177.249 176.600 0.125 0.000 0.994 326 K CA -0.659 55.695 56.287 0.111 0.000 0.860 326 K CB 0.767 33.284 32.500 0.029 0.000 1.099 326 K HN 0.373 nan 8.250 nan 0.000 0.448 327 Q N 2.539 122.440 119.800 0.169 0.000 2.332 327 Q HA 0.227 4.530 4.340 -0.061 0.000 0.263 327 Q C 0.154 176.259 176.000 0.175 0.000 0.979 327 Q CA -0.109 55.790 55.803 0.159 0.000 0.885 327 Q CB 0.865 29.706 28.738 0.171 0.000 1.218 327 Q HN 0.828 nan 8.270 nan 0.000 0.405 328 G N 2.035 110.917 108.800 0.136 0.000 2.553 328 G HA2 0.393 4.316 3.960 -0.061 0.000 0.278 328 G HA3 0.393 4.316 3.960 -0.061 0.000 0.278 328 G C -1.241 173.782 174.900 0.205 0.000 1.349 328 G CA -0.031 45.121 45.100 0.088 0.000 1.037 328 G HN 0.778 nan 8.290 nan 0.000 0.508 329 Y N -4.034 116.347 120.300 0.135 0.000 2.677 329 Y HA 0.511 5.024 4.550 -0.062 0.000 0.334 329 Y C -0.523 175.155 175.900 -0.370 0.000 1.196 329 Y CA -1.377 56.663 58.100 -0.100 0.000 1.059 329 Y CB 1.041 39.434 38.460 -0.112 0.000 1.315 329 Y HN 0.558 nan 8.280 nan 0.000 0.455 330 Q N 1.990 121.316 119.800 -0.790 0.000 2.296 330 Q HA 0.212 4.516 4.340 -0.061 0.000 0.263 330 Q C -0.101 175.719 176.000 -0.299 0.000 1.026 330 Q CA -0.302 54.846 55.803 -1.091 0.000 0.912 330 Q CB 1.209 29.155 28.738 -1.320 0.000 1.198 330 Q HN 0.899 nan 8.270 nan 0.000 0.407 331 L N 5.203 126.328 121.223 -0.163 0.000 2.068 331 L HA 0.076 4.379 4.340 -0.061 0.000 0.204 331 L C 0.454 177.306 176.870 -0.029 0.000 1.076 331 L CA 1.466 56.320 54.840 0.024 0.000 0.753 331 L CB 0.058 42.142 42.059 0.041 0.000 0.910 331 L HN 0.729 nan 8.230 nan 0.000 0.439 332 R N -0.200 120.272 120.500 -0.047 0.000 2.716 332 R HA 0.392 4.695 4.340 -0.061 0.000 0.271 332 R C -1.749 174.556 176.300 0.008 0.000 1.028 332 R CA -0.583 55.505 56.100 -0.020 0.000 0.883 332 R CB 1.108 31.420 30.300 0.020 0.000 1.250 332 R HN 0.316 nan 8.270 nan 0.000 0.465 333 Q N 0.766 120.584 119.800 0.030 0.000 2.495 333 Q HA 0.761 5.065 4.340 -0.061 0.000 0.287 333 Q C -1.053 175.001 176.000 0.089 0.000 1.078 333 Q CA -0.580 55.266 55.803 0.071 0.000 0.793 333 Q CB 2.567 31.340 28.738 0.058 0.000 1.459 333 Q HN 1.085 nan 8.270 nan 0.000 0.422 334 G N 1.119 109.988 108.800 0.116 0.000 2.301 334 G HA2 0.262 4.186 3.960 -0.061 0.000 0.290 334 G HA3 0.262 4.186 3.960 -0.061 0.000 0.290 334 G C -0.832 174.165 174.900 0.162 0.000 1.669 334 G CA -0.108 45.062 45.100 0.117 0.000 0.945 334 G HN 1.010 nan 8.290 nan 0.000 0.710 335 D N 0.750 121.219 120.400 0.114 0.000 2.772 335 D HA -0.223 4.380 4.640 -0.061 0.000 0.233 335 D C 0.845 177.134 176.300 -0.019 0.000 1.143 335 D CA 1.943 56.007 54.000 0.105 0.000 0.700 335 D CB -1.547 39.386 40.800 0.222 0.000 1.076 335 D HN 1.141 nan 8.370 nan 0.000 0.430 336 N N -1.348 117.322 118.700 -0.049 0.000 2.714 336 N HA -0.259 4.444 4.740 -0.061 0.000 0.250 336 N C -0.559 174.753 175.510 -0.330 0.000 1.117 336 N CA 1.002 53.958 53.050 -0.156 0.000 0.719 336 N CB -0.986 37.380 38.487 -0.203 0.000 1.081 336 N HN 0.368 nan 8.380 nan 0.000 0.557 337 F N 0.714 120.649 119.950 -0.025 0.000 2.507 337 F HA 0.461 4.951 4.527 -0.061 0.000 0.327 337 F C 0.537 176.291 175.800 -0.078 0.000 1.068 337 F CA -0.609 57.304 58.000 -0.145 0.000 0.965 337 F CB 1.640 40.407 39.000 -0.388 0.000 1.192 337 F HN -0.158 nan 8.300 nan 0.000 0.476 338 E N 1.275 121.574 120.200 0.164 0.000 2.272 338 E HA 0.548 4.862 4.350 -0.061 0.000 0.269 338 E C -1.619 175.104 176.600 0.206 0.000 0.877 338 E CA -0.825 55.702 56.400 0.212 0.000 0.755 338 E CB 3.020 32.951 29.700 0.384 0.000 1.192 338 E HN 0.225 nan 8.360 nan 0.000 0.422 339 V N 2.719 122.740 119.914 0.179 0.000 2.444 339 V HA 0.417 4.501 4.120 -0.061 0.000 0.294 339 V C -1.110 175.097 176.094 0.188 0.000 1.022 339 V CA -0.829 61.580 62.300 0.182 0.000 0.850 339 V CB 0.559 32.447 31.823 0.109 0.000 0.992 339 V HN 0.597 nan 8.190 nan 0.000 0.426 340 W N 2.842 124.130 121.300 -0.020 0.000 2.689 340 W HA 0.758 5.381 4.660 -0.062 0.000 0.340 340 W C 0.161 176.618 176.519 -0.104 0.000 1.060 340 W CA -0.662 56.646 57.345 -0.062 0.000 1.218 340 W CB 1.483 30.921 29.460 -0.038 0.000 1.410 340 W HN 0.694 nan 8.180 nan 0.000 0.528 341 E N 1.295 121.464 120.200 -0.051 0.000 2.408 341 E HA 0.753 5.066 4.350 -0.061 0.000 0.275 341 E C -1.382 175.128 176.600 -0.151 0.000 0.935 341 E CA -1.420 54.951 56.400 -0.048 0.000 0.775 341 E CB 2.911 32.601 29.700 -0.017 0.000 1.277 341 E HN 0.452 nan 8.360 nan 0.000 0.455 342 R N 1.814 122.364 120.500 0.084 0.000 2.533 342 R HA 0.361 4.664 4.340 -0.061 0.000 0.288 342 R C -2.797 173.407 176.300 -0.160 0.000 1.039 342 R CA -2.079 54.016 56.100 -0.009 0.000 0.909 342 R CB 2.097 32.391 30.300 -0.009 0.000 1.195 342 R HN 0.438 nan 8.270 nan 0.000 0.438 343 P HA 0.169 nan 4.420 nan 0.000 0.276 343 P C -0.857 176.094 177.300 -0.581 0.000 1.235 343 P CA -0.054 62.331 63.100 -1.191 0.000 0.772 343 P CB 1.023 32.124 31.700 -0.998 0.000 0.871 344 L N 1.657 122.537 121.223 -0.572 0.000 2.319 344 L HA 0.447 4.750 4.340 -0.061 0.000 0.267 344 L C 0.935 177.676 176.870 -0.216 0.000 1.011 344 L CA -1.052 53.624 54.840 -0.273 0.000 0.818 344 L CB 1.632 43.591 42.059 -0.168 0.000 1.316 344 L HN 0.334 nan 8.230 nan 0.000 0.432 345 S N -0.206 115.424 115.700 -0.117 0.000 2.568 345 S HA 0.359 4.793 4.470 -0.061 0.000 0.282 345 S C 0.982 175.549 174.600 -0.055 0.000 1.338 345 S CA 0.073 58.230 58.200 -0.072 0.000 1.045 345 S CB 0.894 64.071 63.200 -0.038 0.000 0.873 345 S HN 1.193 nan 8.310 nan 0.000 0.516 346 G N 0.721 109.502 108.800 -0.032 0.000 2.176 346 G HA2 -0.115 3.808 3.960 -0.061 0.000 0.252 346 G HA3 -0.115 3.808 3.960 -0.061 0.000 0.252 346 G C 0.310 175.212 174.900 0.004 0.000 1.024 346 G CA -0.218 44.878 45.100 -0.007 0.000 0.755 346 G HN 1.507 nan 8.290 nan 0.000 0.507 347 L N -3.258 117.953 121.223 -0.019 0.000 4.001 347 L HA -0.140 4.163 4.340 -0.061 0.000 0.413 347 L C 1.631 178.544 176.870 0.072 0.000 1.185 347 L CA 1.573 56.427 54.840 0.023 0.000 0.963 347 L CB -2.155 39.958 42.059 0.090 0.000 1.976 347 L HN 1.731 nan 8.230 nan 0.000 0.939 348 A N -2.186 120.617 122.820 -0.028 0.000 2.242 348 A HA 0.800 5.084 4.320 -0.061 0.000 0.304 348 A C -0.636 176.890 177.584 -0.096 0.000 1.100 348 A CA -0.156 51.917 52.037 0.061 0.000 0.860 348 A CB 0.620 19.641 19.000 0.035 0.000 1.168 348 A HN 0.272 nan 8.150 nan 0.000 0.503 349 W N -1.514 119.809 121.300 0.039 0.000 3.274 349 W HA 0.573 5.196 4.660 -0.060 0.000 0.327 349 W C -0.148 176.381 176.519 0.016 0.000 1.172 349 W CA 0.011 57.373 57.345 0.028 0.000 1.217 349 W CB 1.930 31.410 29.460 0.033 0.000 1.376 349 W HN 0.891 nan 8.180 nan 0.000 0.507 350 A N 2.231 125.176 122.820 0.209 0.000 2.301 350 A HA 0.874 5.158 4.320 -0.061 0.000 0.312 350 A C -1.210 176.470 177.584 0.160 0.000 1.182 350 A CA -0.576 51.545 52.037 0.139 0.000 0.826 350 A CB 0.861 19.902 19.000 0.068 0.000 1.134 350 A HN 0.472 nan 8.150 nan 0.000 0.501 351 V N 1.428 121.410 119.914 0.113 0.000 2.577 351 V HA 0.683 4.766 4.120 -0.061 0.000 0.303 351 V C 0.132 176.271 176.094 0.075 0.000 1.042 351 V CA -0.286 62.071 62.300 0.095 0.000 0.872 351 V CB 1.512 33.373 31.823 0.064 0.000 0.998 351 V HN 1.262 nan 8.190 nan 0.000 0.423 352 A N 6.238 129.117 122.820 0.099 0.000 2.331 352 A HA 0.962 5.246 4.320 -0.061 0.000 0.320 352 A C -0.663 176.980 177.584 0.098 0.000 1.138 352 A CA -0.592 51.487 52.037 0.070 0.000 0.790 352 A CB 1.252 20.265 19.000 0.022 0.000 1.206 352 A HN 0.815 nan 8.150 nan 0.000 0.470 353 M N 3.369 123.002 119.600 0.055 0.000 2.134 353 M HA 0.432 4.875 4.480 -0.061 0.000 0.310 353 M C -1.189 175.137 176.300 0.044 0.000 0.966 353 M CA 0.129 55.451 55.300 0.036 0.000 0.922 353 M CB 1.498 34.091 32.600 -0.011 0.000 1.537 353 M HN 0.540 nan 8.290 nan 0.000 0.424 354 I N 2.571 123.191 120.570 0.083 0.000 2.354 354 I HA 0.307 4.440 4.170 -0.061 0.000 0.292 354 I C 0.037 176.234 176.117 0.133 0.000 0.989 354 I CA -0.791 60.566 61.300 0.096 0.000 1.188 354 I CB 1.319 39.381 38.000 0.104 0.000 1.342 354 I HN 0.585 nan 8.210 nan 0.000 0.457 355 N N 5.995 124.752 118.700 0.095 0.000 2.415 355 N HA 0.149 4.852 4.740 -0.061 0.000 0.246 355 N C 0.676 176.156 175.510 -0.050 0.000 1.078 355 N CA -0.119 52.910 53.050 -0.035 0.000 0.942 355 N CB 0.741 39.235 38.487 0.011 0.000 1.140 355 N HN 0.399 nan 8.380 nan 0.000 0.501 356 R N 1.705 122.151 120.500 -0.091 0.000 2.276 356 R HA 0.012 4.315 4.340 -0.061 0.000 0.196 356 R C 0.137 176.441 176.300 0.006 0.000 0.961 356 R CA 0.077 56.203 56.100 0.044 0.000 1.024 356 R CB -0.125 30.212 30.300 0.061 0.000 0.940 356 R HN 0.661 nan 8.270 nan 0.000 0.480 357 Q N 1.780 121.507 119.800 -0.122 0.000 2.271 357 Q HA -0.041 4.262 4.340 -0.061 0.000 0.273 357 Q C -0.416 175.563 176.000 -0.034 0.000 1.051 357 Q CA 0.546 56.295 55.803 -0.091 0.000 0.901 357 Q CB 0.507 29.146 28.738 -0.164 0.000 1.174 357 Q HN 0.139 nan 8.270 nan 0.000 0.385 358 E N 4.926 125.132 120.200 0.011 0.000 2.411 358 E HA 0.230 4.543 4.350 -0.061 0.000 0.204 358 E C -0.544 176.058 176.600 0.003 0.000 1.059 358 E CA -0.052 56.359 56.400 0.018 0.000 1.112 358 E CB 0.268 30.018 29.700 0.084 0.000 1.168 358 E HN 0.533 nan 8.360 nan 0.000 0.445 359 I N -0.814 119.751 120.570 -0.008 0.000 2.752 359 I HA 0.484 4.618 4.170 -0.061 0.000 0.295 359 I C -0.003 176.111 176.117 -0.004 0.000 1.219 359 I CA -0.075 61.224 61.300 -0.003 0.000 1.030 359 I CB 1.519 39.522 38.000 0.004 0.000 1.259 359 I HN 0.288 nan 8.210 nan 0.000 0.423 360 G N 3.963 112.765 108.800 0.003 0.000 2.466 360 G HA2 0.166 4.089 3.960 -0.061 0.000 0.218 360 G HA3 0.166 4.089 3.960 -0.061 0.000 0.218 360 G C -0.272 174.638 174.900 0.017 0.000 1.237 360 G CA -0.171 44.937 45.100 0.013 0.000 0.954 360 G HN 1.280 nan 8.290 nan 0.000 0.580 361 G N -0.744 108.076 108.800 0.033 0.000 3.222 361 G HA2 0.794 4.717 3.960 -0.061 0.000 0.263 361 G HA3 0.794 4.717 3.960 -0.061 0.000 0.263 361 G C -3.077 171.867 174.900 0.073 0.000 1.312 361 G CA -0.458 44.669 45.100 0.046 0.000 0.934 361 G HN 0.691 nan 8.290 nan 0.000 0.577 362 P HA 0.205 nan 4.420 nan 0.000 0.261 362 P C -0.445 176.984 177.300 0.215 0.000 1.203 362 P CA 0.295 63.491 63.100 0.160 0.000 0.767 362 P CB 0.434 32.242 31.700 0.180 0.000 0.785 363 R N 2.786 123.399 120.500 0.188 0.000 2.294 363 R HA 0.402 4.705 4.340 -0.061 0.000 0.319 363 R C 0.106 176.474 176.300 0.114 0.000 0.984 363 R CA -0.508 55.707 56.100 0.193 0.000 0.861 363 R CB 0.743 31.180 30.300 0.228 0.000 1.104 363 R HN 0.410 nan 8.270 nan 0.000 0.451 364 S N 3.576 119.196 115.700 -0.132 0.000 2.549 364 S HA 0.102 4.536 4.470 -0.061 0.000 0.279 364 S C -1.127 173.382 174.600 -0.151 0.000 1.321 364 S CA -0.160 57.758 58.200 -0.470 0.000 1.054 364 S CB 0.478 63.360 63.200 -0.531 0.000 0.899 364 S HN 0.542 nan 8.310 nan 0.000 0.497 365 Y N 2.517 122.573 120.300 -0.407 0.000 2.457 365 Y HA 0.496 5.010 4.550 -0.061 0.000 0.343 365 Y C -0.806 174.880 175.900 -0.356 0.000 0.994 365 Y CA -0.421 57.337 58.100 -0.570 0.000 1.031 365 Y CB 2.061 39.903 38.460 -1.030 0.000 1.246 365 Y HN 0.708 nan 8.280 nan 0.000 0.449 366 T N 7.653 121.615 114.554 -0.988 0.000 2.840 366 T HA 0.546 4.859 4.350 -0.061 0.000 0.287 366 T C -1.297 172.935 174.700 -0.780 0.000 0.991 366 T CA -0.446 61.262 62.100 -0.653 0.000 0.964 366 T CB 0.939 69.589 68.868 -0.364 0.000 0.954 366 T HN 0.644 nan 8.240 nan 0.000 0.438 367 I N 2.066 122.333 120.570 -0.505 0.000 2.689 367 I HA 0.758 4.891 4.170 -0.061 0.000 0.299 367 I C -0.452 175.534 176.117 -0.219 0.000 1.059 367 I CA -1.228 59.865 61.300 -0.345 0.000 1.055 367 I CB 1.527 39.404 38.000 -0.205 0.000 1.243 367 I HN 0.727 nan 8.210 nan 0.000 0.425 368 A N 5.583 128.290 122.820 -0.189 0.000 2.404 368 A HA 0.327 4.611 4.320 -0.061 0.000 0.273 368 A C 1.026 178.510 177.584 -0.166 0.000 1.144 368 A CA -0.126 51.807 52.037 -0.174 0.000 0.806 368 A CB 0.495 19.379 19.000 -0.193 0.000 1.080 368 A HN 0.932 nan 8.150 nan 0.000 0.509 369 V N 0.827 120.655 119.914 -0.144 0.000 2.867 369 V HA -0.144 3.939 4.120 -0.061 0.000 0.260 369 V C 2.033 178.063 176.094 -0.107 0.000 1.099 369 V CA 2.178 64.411 62.300 -0.111 0.000 1.122 369 V CB -1.432 30.363 31.823 -0.047 0.000 0.708 369 V HN 0.962 nan 8.190 nan 0.000 0.490 370 A N 0.523 123.190 122.820 -0.254 0.000 2.067 370 A HA -0.070 4.214 4.320 -0.061 0.000 0.219 370 A C 2.371 179.832 177.584 -0.204 0.000 1.158 370 A CA 1.846 53.611 52.037 -0.453 0.000 0.661 370 A CB -0.693 17.721 19.000 -0.977 0.000 0.801 370 A HN 0.599 nan 8.150 nan 0.000 0.452 371 S N -0.457 115.143 115.700 -0.166 0.000 2.489 371 S HA 0.163 4.596 4.470 -0.061 0.000 0.228 371 S C 0.592 175.129 174.600 -0.105 0.000 0.995 371 S CA 0.106 58.240 58.200 -0.109 0.000 0.934 371 S CB -0.304 62.838 63.200 -0.097 0.000 0.771 371 S HN 0.473 nan 8.310 nan 0.000 0.522 372 L N 1.264 122.406 121.223 -0.135 0.000 2.326 372 L HA 0.473 4.777 4.340 -0.061 0.000 0.278 372 L C 1.184 177.788 176.870 -0.444 0.000 1.092 372 L CA -0.350 54.352 54.840 -0.229 0.000 0.810 372 L CB 0.295 42.239 42.059 -0.192 0.000 1.153 372 L HN 0.306 nan 8.230 nan 0.000 0.439 373 G N 2.261 110.576 108.800 -0.808 0.000 2.333 373 G HA2 -0.337 3.587 3.960 -0.061 0.000 0.296 373 G HA3 -0.337 3.587 3.960 -0.061 0.000 0.296 373 G C 0.576 175.065 174.900 -0.684 0.000 1.059 373 G CA 0.540 44.624 45.100 -1.694 0.000 1.050 373 G HN 0.801 nan 8.290 nan 0.000 0.508 374 K N -2.299 117.931 120.400 -0.284 0.000 3.020 374 K HA -0.161 4.122 4.320 -0.061 0.000 0.266 374 K C 1.885 178.488 176.600 0.005 0.000 1.067 374 K CA 1.993 58.248 56.287 -0.054 0.000 0.780 374 K CB -1.386 31.141 32.500 0.045 0.000 1.220 374 K HN 2.325 nan 8.250 nan 0.000 0.483 375 G N -1.228 107.583 108.800 0.018 0.000 2.153 375 G HA2 -0.349 3.575 3.960 -0.061 0.000 0.252 375 G HA3 -0.349 3.575 3.960 -0.061 0.000 0.252 375 G C 0.575 175.565 174.900 0.150 0.000 0.994 375 G CA 0.793 46.061 45.100 0.280 0.000 0.698 375 G HN 0.881 nan 8.290 nan 0.000 0.521 376 V N -3.563 116.346 119.914 -0.008 0.000 3.263 376 V HA 0.643 4.726 4.120 -0.061 0.000 0.248 376 V C 2.653 178.740 176.094 -0.012 0.000 1.145 376 V CA 1.320 63.595 62.300 -0.041 0.000 1.107 376 V CB -0.330 31.518 31.823 0.042 0.000 0.797 376 V HN 1.245 nan 8.190 nan 0.000 0.467 377 A N 0.276 123.035 122.820 -0.102 0.000 1.892 377 A HA -0.214 4.069 4.320 -0.061 0.000 0.218 377 A C 1.800 179.433 177.584 0.081 0.000 1.188 377 A CA 2.395 54.385 52.037 -0.079 0.000 0.631 377 A CB -1.163 17.587 19.000 -0.418 0.000 0.822 377 A HN 0.764 nan 8.150 nan 0.000 0.447 378 c N 0.017 118.700 118.600 0.138 0.000 2.513 378 c HA 0.421 4.954 4.570 -0.061 0.000 0.281 378 c C 0.286 174.552 174.090 0.294 0.000 1.501 378 c CA -0.853 55.614 56.329 0.228 0.000 1.749 378 c CB -2.010 40.642 42.510 0.237 0.000 2.955 378 c HN 0.568 nan 8.230 nan 0.000 0.532 379 N N 1.672 120.388 118.700 0.027 0.000 2.442 379 N HA 0.266 4.969 4.740 -0.061 0.000 0.274 379 N C -1.693 173.721 175.510 -0.160 0.000 1.002 379 N CA -1.236 51.636 53.050 -0.297 0.000 0.910 379 N CB 2.187 40.119 38.487 -0.925 0.000 1.244 379 N HN 0.103 nan 8.380 nan 0.000 0.492 380 P HA 0.109 nan 4.420 nan 0.000 0.229 380 P C -0.468 176.918 177.300 0.143 0.000 1.160 380 P CA 0.589 63.674 63.100 -0.024 0.000 0.777 380 P CB 0.496 32.194 31.700 -0.003 0.000 0.814 381 A N -0.957 121.961 122.820 0.164 0.000 2.540 381 A HA 0.619 4.903 4.320 -0.061 0.000 0.291 381 A C -1.385 176.353 177.584 0.256 0.000 1.083 381 A CA -0.180 52.003 52.037 0.243 0.000 0.650 381 A CB 0.905 20.052 19.000 0.246 0.000 1.292 381 A HN 0.271 nan 8.150 nan 0.000 0.435 382 c N -1.780 117.001 118.600 0.302 0.000 2.985 382 c HA 0.829 5.362 4.570 -0.061 0.000 0.314 382 c C -0.841 173.426 174.090 0.296 0.000 1.215 382 c CA -0.972 55.526 56.329 0.283 0.000 1.414 382 c CB 0.347 42.979 42.510 0.203 0.000 1.842 382 c HN 1.233 nan 8.230 nan 0.000 0.477 383 F N 2.264 122.250 119.950 0.061 0.000 2.404 383 F HA 0.782 5.272 4.527 -0.061 0.000 0.345 383 F C -0.111 175.664 175.800 -0.040 0.000 1.110 383 F CA -0.653 57.249 58.000 -0.163 0.000 1.130 383 F CB 0.655 39.412 39.000 -0.406 0.000 1.129 383 F HN 0.592 nan 8.300 nan 0.000 0.500 384 I N 5.290 125.674 120.570 -0.311 0.000 2.389 384 I HA 0.269 4.402 4.170 -0.061 0.000 0.288 384 I C -0.755 175.298 176.117 -0.107 0.000 0.999 384 I CA -0.470 60.757 61.300 -0.122 0.000 1.129 384 I CB 1.876 39.751 38.000 -0.208 0.000 1.288 384 I HN 0.507 nan 8.210 nan 0.000 0.444 385 T N 5.244 119.841 114.554 0.070 0.000 2.779 385 T HA 0.258 4.571 4.350 -0.061 0.000 0.280 385 T C -0.377 174.352 174.700 0.049 0.000 0.987 385 T CA -0.534 61.624 62.100 0.097 0.000 0.966 385 T CB 1.619 70.589 68.868 0.171 0.000 0.933 385 T HN 0.523 nan 8.240 nan 0.000 0.442 386 Q N 3.028 122.850 119.800 0.037 0.000 2.286 386 Q HA 0.361 4.664 4.340 -0.061 0.000 0.257 386 Q C 0.033 176.059 176.000 0.043 0.000 0.941 386 Q CA -0.393 55.429 55.803 0.032 0.000 0.912 386 Q CB 0.577 29.332 28.738 0.030 0.000 1.192 386 Q HN 0.716 nan 8.270 nan 0.000 0.410 387 L N 3.398 124.644 121.223 0.038 0.000 2.500 387 L HA 0.297 4.600 4.340 -0.061 0.000 0.219 387 L C 0.072 176.964 176.870 0.037 0.000 1.057 387 L CA 0.258 55.120 54.840 0.038 0.000 0.854 387 L CB 0.434 42.513 42.059 0.033 0.000 1.078 387 L HN 0.534 nan 8.230 nan 0.000 0.480 388 L N -0.297 120.944 121.223 0.030 0.000 2.409 388 L HA 0.349 4.652 4.340 -0.061 0.000 0.262 388 L C -1.877 175.011 176.870 0.030 0.000 0.992 388 L CA -1.472 53.384 54.840 0.027 0.000 0.817 388 L CB 2.615 44.671 42.059 -0.006 0.000 1.350 388 L HN -0.320 nan 8.230 nan 0.000 0.411 389 P HA -0.040 nan 4.420 nan 0.000 0.229 389 P C -0.061 177.307 177.300 0.112 0.000 1.160 389 P CA 0.723 63.868 63.100 0.075 0.000 0.777 389 P CB 0.285 32.047 31.700 0.105 0.000 0.814 390 V N -4.119 115.845 119.914 0.083 0.000 3.078 390 V HA 0.531 4.615 4.120 -0.061 0.000 0.311 390 V C -0.362 175.767 176.094 0.058 0.000 1.138 390 V CA -1.896 60.449 62.300 0.076 0.000 1.007 390 V CB 2.238 34.102 31.823 0.068 0.000 1.045 390 V HN -0.264 nan 8.190 nan 0.000 0.432 391 K N 1.902 122.333 120.400 0.053 0.000 2.298 391 K HA 0.627 4.910 4.320 -0.061 0.000 0.280 391 K C -0.428 176.201 176.600 0.048 0.000 1.032 391 K CA -0.431 55.885 56.287 0.049 0.000 0.958 391 K CB 0.696 33.223 32.500 0.044 0.000 0.978 391 K HN 0.847 nan 8.250 nan 0.000 0.472 392 R N 3.346 123.878 120.500 0.053 0.000 2.647 392 R HA 0.107 4.410 4.340 -0.061 0.000 0.260 392 R C -1.431 174.906 176.300 0.062 0.000 1.154 392 R CA -0.697 55.435 56.100 0.053 0.000 1.029 392 R CB 1.311 31.637 30.300 0.044 0.000 1.262 392 R HN 0.556 nan 8.270 nan 0.000 0.437 393 K N 4.129 124.579 120.400 0.083 0.000 2.312 393 K HA 0.230 4.514 4.320 -0.061 0.000 0.287 393 K C 0.886 177.484 176.600 -0.004 0.000 1.062 393 K CA -0.058 56.295 56.287 0.111 0.000 0.934 393 K CB 0.911 33.560 32.500 0.247 0.000 1.027 393 K HN 0.434 nan 8.250 nan 0.000 0.478 394 L N 1.923 123.076 121.223 -0.116 0.000 2.554 394 L HA 0.190 4.493 4.340 -0.061 0.000 0.225 394 L C 1.044 177.791 176.870 -0.205 0.000 1.104 394 L CA 0.032 54.826 54.840 -0.076 0.000 0.866 394 L CB -0.344 41.739 42.059 0.040 0.000 1.047 394 L HN 1.013 nan 8.230 nan 0.000 0.468 395 G N 0.289 108.641 108.800 -0.746 0.000 2.582 395 G HA2 -0.213 3.710 3.960 -0.061 0.000 0.222 395 G HA3 -0.213 3.710 3.960 -0.061 0.000 0.222 395 G C -0.696 173.643 174.900 -0.935 0.000 1.311 395 G CA -0.834 43.690 45.100 -0.959 0.000 0.915 395 G HN -0.058 nan 8.290 nan 0.000 0.528 396 F N 0.300 120.053 119.950 -0.328 0.000 2.396 396 F HA 0.649 5.139 4.527 -0.061 0.000 0.343 396 F C 0.245 175.920 175.800 -0.208 0.000 1.104 396 F CA 0.150 58.096 58.000 -0.089 0.000 1.161 396 F CB 1.123 40.148 39.000 0.043 0.000 1.146 396 F HN 0.378 nan 8.300 nan 0.000 0.522 397 Y N 1.091 121.470 120.300 0.130 0.000 2.326 397 Y HA 0.309 4.823 4.550 -0.061 0.000 0.329 397 Y C -0.042 175.936 175.900 0.129 0.000 0.973 397 Y CA -1.433 56.716 58.100 0.081 0.000 1.162 397 Y CB 1.160 39.628 38.460 0.013 0.000 1.147 397 Y HN 0.597 nan 8.280 nan 0.000 0.456 398 E N 1.903 122.233 120.200 0.217 0.000 2.351 398 E HA -0.007 4.306 4.350 -0.061 0.000 0.255 398 E C 1.113 177.867 176.600 0.257 0.000 1.188 398 E CA -0.713 55.818 56.400 0.219 0.000 0.940 398 E CB 0.797 30.588 29.700 0.151 0.000 1.094 398 E HN 0.808 nan 8.360 nan 0.000 0.474 399 W N 1.251 122.585 121.300 0.057 0.000 2.331 399 W HA -0.211 4.412 4.660 -0.061 0.000 0.291 399 W C 0.455 176.987 176.519 0.021 0.000 1.214 399 W CA 1.787 59.152 57.345 0.034 0.000 1.228 399 W CB 0.083 29.557 29.460 0.024 0.000 1.135 399 W HN 0.652 nan 8.180 nan 0.000 0.537 400 T N -1.844 112.664 114.554 -0.076 0.000 3.174 400 T HA 0.155 4.468 4.350 -0.061 0.000 0.269 400 T C 0.547 175.181 174.700 -0.109 0.000 1.017 400 T CA 0.182 62.148 62.100 -0.223 0.000 0.899 400 T CB -0.197 68.577 68.868 -0.157 0.000 1.077 400 T HN 0.045 nan 8.240 nan 0.000 0.552 401 S N 1.108 116.792 115.700 -0.027 0.000 2.672 401 S HA 0.678 5.111 4.470 -0.061 0.000 0.276 401 S C -0.191 174.418 174.600 0.016 0.000 1.207 401 S CA -1.135 57.080 58.200 0.024 0.000 1.002 401 S CB 1.397 64.660 63.200 0.105 0.000 0.998 401 S HN 0.432 nan 8.310 nan 0.000 0.542 402 R N 0.166 120.685 120.500 0.032 0.000 2.664 402 R HA 0.577 4.880 4.340 -0.061 0.000 0.286 402 R C -1.133 175.199 176.300 0.054 0.000 0.967 402 R CA -0.757 55.334 56.100 -0.016 0.000 0.933 402 R CB 1.413 31.675 30.300 -0.063 0.000 1.146 402 R HN 0.637 nan 8.270 nan 0.000 0.468 403 L N 2.245 123.429 121.223 -0.065 0.000 2.313 403 L HA 0.493 4.796 4.340 -0.061 0.000 0.283 403 L C -0.500 176.308 176.870 -0.103 0.000 1.013 403 L CA -0.714 54.069 54.840 -0.095 0.000 0.816 403 L CB 1.387 43.240 42.059 -0.344 0.000 1.236 403 L HN 0.496 nan 8.230 nan 0.000 0.419 404 R N 2.897 123.381 120.500 -0.027 0.000 2.460 404 R HA 0.657 4.960 4.340 -0.061 0.000 0.303 404 R C -1.222 175.086 176.300 0.013 0.000 0.968 404 R CA -0.281 55.795 56.100 -0.040 0.000 0.889 404 R CB 1.797 32.099 30.300 0.003 0.000 1.123 404 R HN 0.725 nan 8.270 nan 0.000 0.455 405 S N 1.155 116.855 115.700 -0.001 0.000 2.627 405 S HA 0.411 4.844 4.470 -0.061 0.000 0.283 405 S C -1.708 172.921 174.600 0.049 0.000 1.127 405 S CA -0.758 57.489 58.200 0.078 0.000 0.863 405 S CB 1.547 64.785 63.200 0.064 0.000 1.121 405 S HN 0.632 nan 8.310 nan 0.000 0.479 406 H N 0.459 119.569 119.070 0.067 0.000 2.646 406 H HA 0.594 5.113 4.556 -0.061 0.000 0.328 406 H C -0.916 174.471 175.328 0.098 0.000 0.998 406 H CA -0.234 55.868 56.048 0.091 0.000 1.225 406 H CB 0.607 30.411 29.762 0.070 0.000 1.457 406 H HN 0.343 nan 8.280 nan 0.000 0.505 407 I N 2.683 123.372 120.570 0.198 0.000 2.404 407 I HA 0.236 4.369 4.170 -0.061 0.000 0.293 407 I C -0.097 176.101 176.117 0.135 0.000 0.992 407 I CA -1.030 60.367 61.300 0.162 0.000 1.149 407 I CB 1.300 39.410 38.000 0.183 0.000 1.315 407 I HN 0.520 nan 8.210 nan 0.000 0.446 408 N N 6.376 125.124 118.700 0.079 0.000 2.479 408 N HA 0.180 4.883 4.740 -0.061 0.000 0.257 408 N C -2.470 173.034 175.510 -0.011 0.000 1.232 408 N CA -1.451 51.621 53.050 0.037 0.000 0.920 408 N CB 0.074 38.571 38.487 0.016 0.000 1.105 408 N HN 0.241 nan 8.380 nan 0.000 0.444 409 P HA -0.043 nan 4.420 nan 0.000 0.258 409 P C 0.525 177.725 177.300 -0.165 0.000 1.187 409 P CA 0.881 63.934 63.100 -0.078 0.000 0.767 409 P CB -0.099 31.562 31.700 -0.065 0.000 0.770 410 T N -0.791 113.649 114.554 -0.189 0.000 6.974 410 T HA -0.168 4.145 4.350 -0.061 0.000 0.287 410 T C 0.653 175.129 174.700 -0.374 0.000 2.146 410 T CA 0.854 62.700 62.100 -0.424 0.000 3.451 410 T CB -2.298 65.988 68.868 -0.971 0.000 1.630 410 T HN 0.625 nan 8.240 nan 0.000 1.173 411 G N -0.401 108.286 108.800 -0.189 0.000 2.535 411 G HA2 0.622 4.545 3.960 -0.061 0.000 0.303 411 G HA3 0.622 4.545 3.960 -0.061 0.000 0.303 411 G C -0.591 174.269 174.900 -0.066 0.000 1.237 411 G CA -0.008 45.007 45.100 -0.143 0.000 0.986 411 G HN 0.690 nan 8.290 nan 0.000 0.494 412 T N -0.813 113.703 114.554 -0.064 0.000 2.933 412 T HA 0.448 4.761 4.350 -0.061 0.000 0.305 412 T C -0.786 173.906 174.700 -0.014 0.000 1.092 412 T CA -0.316 61.767 62.100 -0.028 0.000 1.008 412 T CB 1.996 70.834 68.868 -0.050 0.000 1.102 412 T HN 0.335 nan 8.240 nan 0.000 0.469 413 V N 3.503 123.425 119.914 0.013 0.000 2.370 413 V HA 0.529 4.613 4.120 -0.061 0.000 0.279 413 V C -0.588 175.515 176.094 0.016 0.000 1.029 413 V CA -0.723 61.589 62.300 0.021 0.000 0.870 413 V CB 1.321 33.167 31.823 0.039 0.000 0.984 413 V HN 0.662 nan 8.190 nan 0.000 0.451 414 L N 7.230 128.460 121.223 0.013 0.000 2.313 414 L HA 0.684 4.987 4.340 -0.061 0.000 0.283 414 L C -0.674 176.210 176.870 0.024 0.000 1.013 414 L CA 0.180 55.031 54.840 0.017 0.000 0.816 414 L CB 1.217 43.281 42.059 0.008 0.000 1.236 414 L HN 0.519 nan 8.230 nan 0.000 0.419 415 L N 3.885 125.125 121.223 0.030 0.000 2.323 415 L HA 0.645 4.949 4.340 -0.061 0.000 0.265 415 L C -0.709 176.193 176.870 0.053 0.000 1.012 415 L CA -0.772 54.085 54.840 0.029 0.000 0.820 415 L CB 2.007 44.066 42.059 -0.000 0.000 1.334 415 L HN 0.597 nan 8.230 nan 0.000 0.427 416 Q N 1.496 121.334 119.800 0.063 0.000 2.340 416 Q HA 0.613 4.916 4.340 -0.061 0.000 0.268 416 Q C -1.891 174.179 176.000 0.117 0.000 1.031 416 Q CA -0.688 55.171 55.803 0.093 0.000 0.804 416 Q CB 2.022 30.809 28.738 0.082 0.000 1.286 416 Q HN 0.429 nan 8.270 nan 0.000 0.448 417 L N 3.402 124.719 121.223 0.158 0.000 2.319 417 L HA 0.446 4.750 4.340 -0.061 0.000 0.281 417 L C -0.850 176.147 176.870 0.212 0.000 1.005 417 L CA -0.324 54.623 54.840 0.177 0.000 0.828 417 L CB 1.706 43.871 42.059 0.176 0.000 1.227 417 L HN 0.629 nan 8.230 nan 0.000 0.415 418 E N 2.501 122.823 120.200 0.203 0.000 2.197 418 E HA 0.272 4.585 4.350 -0.061 0.000 0.281 418 E C -0.255 176.469 176.600 0.208 0.000 0.995 418 E CA -0.249 56.260 56.400 0.182 0.000 0.808 418 E CB 0.962 30.745 29.700 0.139 0.000 1.093 418 E HN 0.350 nan 8.360 nan 0.000 0.394 419 N N 1.617 120.433 118.700 0.194 0.000 2.520 419 N HA -0.025 4.678 4.740 -0.061 0.000 0.273 419 N C 0.688 176.303 175.510 0.175 0.000 1.155 419 N CA 0.298 53.458 53.050 0.184 0.000 0.967 419 N CB 1.042 39.624 38.487 0.160 0.000 1.092 419 N HN 0.566 nan 8.380 nan 0.000 0.457 420 T N 1.426 116.101 114.554 0.201 0.000 2.995 420 T HA -0.116 4.197 4.350 -0.061 0.000 0.269 420 T C 1.882 176.657 174.700 0.126 0.000 1.091 420 T CA 0.684 62.911 62.100 0.212 0.000 1.128 420 T CB 0.045 69.068 68.868 0.258 0.000 0.891 420 T HN 0.455 nan 8.240 nan 0.000 0.492 421 M N 1.579 121.234 119.600 0.092 0.000 2.077 421 M HA -0.010 4.434 4.480 -0.061 0.000 0.261 421 M C 2.501 178.836 176.300 0.057 0.000 1.070 421 M CA 1.940 57.274 55.300 0.057 0.000 1.125 421 M CB -0.506 32.115 32.600 0.036 0.000 1.339 421 M HN 0.359 nan 8.290 nan 0.000 0.409 422 Q N -0.017 119.824 119.800 0.068 0.000 2.061 422 Q HA -0.198 4.106 4.340 -0.061 0.000 0.204 422 Q C 1.838 177.872 176.000 0.057 0.000 0.984 422 Q CA 2.424 58.263 55.803 0.060 0.000 0.846 422 Q CB -0.482 28.299 28.738 0.071 0.000 0.902 422 Q HN 0.575 nan 8.270 nan 0.000 0.421 423 M N 0.425 120.072 119.600 0.077 0.000 2.082 423 M HA -0.195 4.249 4.480 -0.061 0.000 0.258 423 M C 2.406 178.738 176.300 0.053 0.000 1.069 423 M CA 2.148 57.489 55.300 0.068 0.000 1.102 423 M CB -0.510 32.155 32.600 0.108 0.000 1.336 423 M HN 0.504 nan 8.290 nan 0.000 0.404 424 S N 0.530 116.266 115.700 0.059 0.000 2.399 424 S HA -0.042 4.391 4.470 -0.061 0.000 0.231 424 S C 1.047 175.663 174.600 0.027 0.000 1.022 424 S CA 0.500 58.724 58.200 0.040 0.000 0.983 424 S CB -0.953 62.269 63.200 0.037 0.000 0.803 424 S HN 0.461 nan 8.310 nan 0.000 0.480 425 L N 2.890 124.129 121.223 0.028 0.000 2.574 425 L HA 0.192 4.496 4.340 -0.061 0.000 0.281 425 L C 0.557 177.436 176.870 0.016 0.000 1.212 425 L CA -0.104 54.748 54.840 0.020 0.000 1.082 425 L CB -0.922 41.149 42.059 0.021 0.000 1.362 425 L HN 0.317 nan 8.230 nan 0.000 0.451 426 K N 0.000 120.408 120.400 0.013 0.000 2.780 426 K HA 0.000 4.283 4.320 -0.061 0.000 0.191 426 K CA 0.000 56.292 56.287 0.009 0.000 0.838 426 K CB 0.000 32.504 32.500 0.007 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543