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 3hg3_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 WGVDLLKFAG cYCDSLENLA DATA SEQUENCE DGYKHMSLAL NRTGRSIVYS cEWPLYMWPF QKPNYTEIRQ YcNHWRNFAD DATA SEQUENCE IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG NFGLSWNQQV DATA SEQUENCE TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL DATA SEQUENCE RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVAcNPA DATA SEQUENCE cFITQLLPVK RKLGFYEWTS RLRSHINPTG TVLLQLENTM 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 0.000 176.901 176.870 0.051 0.000 1.165 32 L CA 0.000 54.896 54.840 0.094 0.000 0.813 32 L CB 0.000 42.163 42.059 0.173 0.000 0.961 33 D N 2.329 122.737 120.400 0.014 0.000 2.994 33 D HA 0.221 4.840 4.640 -0.036 0.000 0.240 33 D C 0.533 176.846 176.300 0.021 0.000 1.195 33 D CA 0.293 54.298 54.000 0.008 0.000 0.957 33 D CB 0.130 40.920 40.800 -0.017 0.000 1.105 33 D HN 0.580 nan 8.370 nan 0.000 0.477 34 N N 0.095 118.823 118.700 0.046 0.000 2.214 34 N HA 0.125 4.844 4.740 -0.036 0.000 0.214 34 N C 1.372 176.921 175.510 0.064 0.000 1.132 34 N CA 0.227 53.309 53.050 0.053 0.000 0.856 34 N CB 0.297 38.825 38.487 0.068 0.000 1.020 34 N HN 0.164 nan 8.380 nan 0.000 0.509 35 G N 0.091 108.929 108.800 0.063 0.000 2.189 35 G HA2 -0.275 3.663 3.960 -0.036 0.000 0.267 35 G HA3 -0.275 3.663 3.960 -0.036 0.000 0.267 35 G C -0.274 174.687 174.900 0.101 0.000 0.975 35 G CA 0.737 45.879 45.100 0.071 0.000 0.644 35 G HN 0.367 nan 8.290 nan 0.000 0.537 36 L N -1.047 120.249 121.223 0.122 0.000 2.365 36 L HA 0.690 5.009 4.340 -0.036 0.000 0.267 36 L C 1.655 178.645 176.870 0.200 0.000 1.033 36 L CA -0.553 54.386 54.840 0.165 0.000 0.802 36 L CB 1.416 43.581 42.059 0.177 0.000 1.267 36 L HN 1.140 nan 8.230 nan 0.000 0.457 37 A N 0.624 123.594 122.820 0.250 0.000 2.745 37 A HA -0.193 4.105 4.320 -0.036 0.000 0.296 37 A C 1.504 179.367 177.584 0.465 0.000 1.500 37 A CA 0.579 52.839 52.037 0.371 0.000 0.766 37 A CB -1.200 18.087 19.000 0.479 0.000 1.030 37 A HN 0.741 nan 8.150 nan 0.000 0.489 38 R N -0.009 120.674 120.500 0.305 0.000 2.189 38 R HA -0.019 4.299 4.340 -0.036 0.000 0.223 38 R C 1.243 177.792 176.300 0.415 0.000 1.092 38 R CA 1.593 57.865 56.100 0.287 0.000 0.989 38 R CB -1.016 29.385 30.300 0.168 0.000 0.876 38 R HN 1.140 nan 8.270 nan 0.000 0.457 39 T N -2.119 112.613 114.554 0.297 0.000 2.930 39 T HA 0.550 4.878 4.350 -0.036 0.000 0.290 39 T C -2.923 171.627 174.700 -0.250 0.000 1.052 39 T CA -2.669 59.469 62.100 0.063 0.000 1.017 39 T CB 2.766 71.596 68.868 -0.064 0.000 1.137 39 T HN -0.259 nan 8.240 nan 0.000 0.511 40 P HA 0.174 nan 4.420 nan 0.000 0.265 40 P C -0.084 176.906 177.300 -0.516 0.000 1.193 40 P CA 0.025 62.453 63.100 -1.119 0.000 0.765 40 P CB -0.034 31.001 31.700 -1.109 0.000 0.823 41 T N 4.611 118.924 114.554 -0.401 0.000 2.916 41 T HA 0.230 4.558 4.350 -0.036 0.000 0.303 41 T C 0.428 174.788 174.700 -0.566 0.000 1.025 41 T CA 0.396 62.302 62.100 -0.322 0.000 1.142 41 T CB -0.194 68.560 68.868 -0.190 0.000 0.947 41 T HN 0.276 nan 8.240 nan 0.000 0.544 42 M N 2.365 121.753 119.600 -0.353 0.000 2.393 42 M HA 0.638 5.097 4.480 -0.036 0.000 0.316 42 M C 0.533 176.815 176.300 -0.030 0.000 1.087 42 M CA -0.471 54.613 55.300 -0.360 0.000 0.937 42 M CB 2.404 34.766 32.600 -0.397 0.000 1.668 42 M HN 0.893 nan 8.290 nan 0.000 0.438 43 G N 1.436 110.300 108.800 0.107 0.000 2.450 43 G HA2 0.408 4.347 3.960 -0.036 0.000 0.273 43 G HA3 0.408 4.347 3.960 -0.036 0.000 0.273 43 G C -2.910 172.367 174.900 0.628 0.000 1.221 43 G CA -0.635 44.778 45.100 0.522 0.000 0.900 43 G HN 0.720 nan 8.290 nan 0.000 0.483 44 W N -0.183 121.396 121.300 0.464 0.000 2.998 44 W HA 0.763 5.400 4.660 -0.038 0.000 0.335 44 W C -1.816 174.921 176.519 0.364 0.000 1.110 44 W CA -0.931 56.590 57.345 0.292 0.000 1.230 44 W CB 2.104 31.612 29.460 0.080 0.000 1.405 44 W HN 0.574 nan 8.180 nan 0.000 0.493 45 L N 6.071 127.126 121.223 -0.279 0.000 2.431 45 L HA 0.316 4.634 4.340 -0.036 0.000 0.266 45 L C 1.148 177.570 176.870 -0.747 0.000 0.978 45 L CA -0.502 54.182 54.840 -0.261 0.000 0.822 45 L CB 1.368 43.328 42.059 -0.164 0.000 1.310 45 L HN 0.733 nan 8.230 nan 0.000 0.409 46 H N 3.473 122.323 119.070 -0.368 0.000 2.524 46 H HA -0.108 4.425 4.556 -0.037 0.000 0.282 46 H C 1.234 176.580 175.328 0.030 0.000 1.016 46 H CA 0.964 56.853 56.048 -0.266 0.000 1.270 46 H CB -0.016 29.881 29.762 0.226 0.000 1.394 46 H HN 0.835 nan 8.280 nan 0.000 0.568 47 W N 2.530 123.554 121.300 -0.461 0.000 2.329 47 W HA -0.201 4.440 4.660 -0.033 0.000 0.324 47 W C 2.215 178.689 176.519 -0.075 0.000 1.222 47 W CA 1.853 59.008 57.345 -0.317 0.000 1.270 47 W CB -0.163 29.118 29.460 -0.299 0.000 1.167 47 W HN 0.261 nan 8.180 nan 0.000 0.467 48 E N 0.831 120.951 120.200 -0.132 0.000 2.085 48 E HA -0.279 4.049 4.350 -0.036 0.000 0.194 48 E C 2.133 178.576 176.600 -0.263 0.000 0.994 48 E CA 1.761 58.046 56.400 -0.191 0.000 0.801 48 E CB -0.318 29.351 29.700 -0.052 0.000 0.743 48 E HN 0.117 nan 8.360 nan 0.000 0.453 49 R N -0.916 119.441 120.500 -0.237 0.000 2.100 49 R HA 0.006 4.324 4.340 -0.036 0.000 0.220 49 R C 1.964 177.950 176.300 -0.523 0.000 1.091 49 R CA 1.284 57.167 56.100 -0.362 0.000 0.986 49 R CB -0.479 29.568 30.300 -0.422 0.000 0.888 49 R HN 0.156 nan 8.270 nan 0.000 0.444 50 F N -0.789 119.121 119.950 -0.067 0.000 2.694 50 F HA 0.372 4.877 4.527 -0.036 0.000 0.292 50 F C 1.142 176.866 175.800 -0.127 0.000 1.121 50 F CA 0.238 58.226 58.000 -0.021 0.000 1.352 50 F CB 0.096 39.142 39.000 0.077 0.000 1.107 50 F HN -0.136 nan 8.300 nan 0.000 0.597 51 M N -1.204 118.241 119.600 -0.259 0.000 7.319 51 M HA -0.411 4.047 4.480 -0.036 0.000 0.235 51 M C 0.363 176.486 176.300 -0.295 0.000 0.480 51 M CA 1.560 56.283 55.300 -0.962 0.000 1.311 51 M CB -1.426 30.724 32.600 -0.751 0.000 0.421 51 M HN 0.164 nan 8.290 nan 0.000 0.637 52 c N 2.424 120.957 118.600 -0.111 0.000 2.508 52 c HA 0.364 4.912 4.570 -0.036 0.000 0.330 52 c C 0.129 174.322 174.090 0.172 0.000 1.435 52 c CA -0.576 55.903 56.329 0.250 0.000 1.712 52 c CB -1.771 40.991 42.510 0.420 0.000 2.741 52 c HN 0.457 nan 8.230 nan 0.000 0.562 53 N N 1.485 120.257 118.700 0.120 0.000 2.399 53 N HA 0.194 4.912 4.740 -0.036 0.000 0.259 53 N C 0.522 176.093 175.510 0.102 0.000 1.160 53 N CA 0.194 53.301 53.050 0.095 0.000 0.946 53 N CB 0.493 39.032 38.487 0.086 0.000 1.156 53 N HN 0.630 nan 8.380 nan 0.000 0.489 54 L N 1.204 122.491 121.223 0.107 0.000 2.693 54 L HA 0.239 4.557 4.340 -0.036 0.000 0.235 54 L C 0.403 177.314 176.870 0.069 0.000 1.127 54 L CA -0.076 54.827 54.840 0.106 0.000 0.914 54 L CB 0.135 42.285 42.059 0.152 0.000 1.193 54 L HN 0.318 nan 8.230 nan 0.000 0.502 55 D N -0.088 120.344 120.400 0.052 0.000 2.563 55 D HA 0.111 4.730 4.640 -0.036 0.000 0.222 55 D C 0.918 177.229 176.300 0.019 0.000 1.145 55 D CA -0.112 53.908 54.000 0.034 0.000 1.001 55 D CB 0.509 41.327 40.800 0.030 0.000 1.049 55 D HN 0.116 nan 8.370 nan 0.000 0.515 56 c N 1.700 120.306 118.600 0.010 0.000 2.481 56 c HA -0.034 4.515 4.570 -0.036 0.000 0.275 56 c C 2.340 176.426 174.090 -0.007 0.000 1.419 56 c CA -0.049 56.275 56.329 -0.009 0.000 1.773 56 c CB -0.543 41.952 42.510 -0.026 0.000 1.862 56 c HN 0.587 nan 8.230 nan 0.000 0.530 57 Q N 1.440 121.241 119.800 0.001 0.000 2.016 57 Q HA -0.117 4.202 4.340 -0.036 0.000 0.200 57 Q C 2.141 178.141 176.000 -0.000 0.000 0.978 57 Q CA 1.778 57.581 55.803 -0.000 0.000 0.833 57 Q CB -0.098 28.643 28.738 0.004 0.000 0.895 57 Q HN 0.528 nan 8.270 nan 0.000 0.427 58 E N 0.020 120.222 120.200 0.003 0.000 2.250 58 E HA 0.020 4.349 4.350 -0.036 0.000 0.192 58 E C -0.065 176.536 176.600 0.003 0.000 0.986 58 E CA 0.540 56.941 56.400 0.002 0.000 0.849 58 E CB 0.461 30.163 29.700 0.003 0.000 0.797 58 E HN 0.462 nan 8.360 nan 0.000 0.482 59 E N 1.060 121.264 120.200 0.007 0.000 3.651 59 E HA 0.117 4.445 4.350 -0.036 0.000 0.220 59 E C -2.076 174.529 176.600 0.008 0.000 1.222 59 E CA -1.271 55.136 56.400 0.012 0.000 1.114 59 E CB 1.324 31.037 29.700 0.022 0.000 1.278 59 E HN -0.017 nan 8.360 nan 0.000 0.412 60 P HA -0.184 nan 4.420 nan 0.000 0.223 60 P C 0.732 178.011 177.300 -0.034 0.000 1.151 60 P CA 1.121 64.206 63.100 -0.025 0.000 0.787 60 P CB 0.312 31.997 31.700 -0.025 0.000 0.788 61 D N -0.279 120.119 120.400 -0.003 0.000 2.183 61 D HA -0.043 4.576 4.640 -0.036 0.000 0.203 61 D C 1.185 177.501 176.300 0.028 0.000 0.969 61 D CA 0.984 54.992 54.000 0.013 0.000 0.842 61 D CB -0.523 40.315 40.800 0.063 0.000 0.957 61 D HN 0.137 nan 8.370 nan 0.000 0.484 62 S N 0.079 115.825 115.700 0.076 0.000 2.559 62 S HA 0.127 4.575 4.470 -0.036 0.000 0.226 62 S C 1.091 175.756 174.600 0.110 0.000 1.000 62 S CA -0.325 57.998 58.200 0.205 0.000 0.948 62 S CB 0.146 63.515 63.200 0.282 0.000 0.870 62 S HN 0.564 nan 8.310 nan 0.000 0.497 63 c N 1.999 120.600 118.600 0.001 0.000 2.656 63 c HA 0.514 5.062 4.570 -0.036 0.000 0.391 63 c C 0.524 174.554 174.090 -0.099 0.000 1.300 63 c CA -1.307 55.013 56.329 -0.016 0.000 2.302 63 c CB -0.846 41.654 42.510 -0.016 0.000 2.655 63 c HN 0.309 nan 8.230 nan 0.000 0.656 64 I N 4.400 124.945 120.570 -0.041 0.000 2.389 64 I HA 0.280 4.429 4.170 -0.036 0.000 0.295 64 I C 0.838 176.923 176.117 -0.052 0.000 1.117 64 I CA 1.029 62.313 61.300 -0.027 0.000 1.317 64 I CB -1.157 36.903 38.000 0.100 0.000 1.431 64 I HN 1.020 nan 8.210 nan 0.000 0.521 65 S N 3.935 119.478 115.700 -0.260 0.000 2.607 65 S HA 0.409 4.857 4.470 -0.036 0.000 0.273 65 S C 0.779 174.960 174.600 -0.699 0.000 1.148 65 S CA -0.739 57.051 58.200 -0.683 0.000 0.833 65 S CB 2.123 65.089 63.200 -0.390 0.000 1.130 65 S HN 0.613 nan 8.310 nan 0.000 0.470 66 E N 1.297 120.909 120.200 -0.981 0.000 2.118 66 E HA -0.238 4.090 4.350 -0.036 0.000 0.195 66 E C 1.669 178.182 176.600 -0.145 0.000 0.992 66 E CA 1.223 57.415 56.400 -0.345 0.000 0.804 66 E CB -0.318 29.272 29.700 -0.184 0.000 0.741 66 E HN 0.687 nan 8.360 nan 0.000 0.458 67 K N 0.594 120.864 120.400 -0.216 0.000 2.063 67 K HA -0.188 4.110 4.320 -0.036 0.000 0.208 67 K C 2.261 178.736 176.600 -0.209 0.000 1.048 67 K CA 1.252 57.426 56.287 -0.188 0.000 0.928 67 K CB -0.185 32.211 32.500 -0.172 0.000 0.713 67 K HN 0.178 nan 8.250 nan 0.000 0.442 68 L N 0.564 121.615 121.223 -0.286 0.000 2.013 68 L HA -0.166 4.152 4.340 -0.036 0.000 0.212 68 L C 1.877 178.442 176.870 -0.509 0.000 1.073 68 L CA 1.809 56.366 54.840 -0.472 0.000 0.753 68 L CB -0.494 41.143 42.059 -0.704 0.000 0.890 68 L HN 0.162 nan 8.230 nan 0.000 0.432 69 F N -1.253 118.582 119.950 -0.192 0.000 2.206 69 F HA -0.129 4.380 4.527 -0.031 0.000 0.298 69 F C 2.356 178.092 175.800 -0.107 0.000 1.090 69 F CA 1.299 59.226 58.000 -0.121 0.000 1.323 69 F CB -0.573 38.445 39.000 0.029 0.000 1.028 69 F HN 0.025 nan 8.300 nan 0.000 0.492 70 M N -0.223 119.404 119.600 0.045 0.000 2.117 70 M HA -0.211 4.247 4.480 -0.036 0.000 0.262 70 M C 2.032 178.352 176.300 0.033 0.000 1.065 70 M CA 1.718 57.036 55.300 0.030 0.000 1.114 70 M CB -0.508 31.934 32.600 -0.262 0.000 1.361 70 M HN 0.141 nan 8.290 nan 0.000 0.408 71 E N -0.088 120.052 120.200 -0.100 0.000 2.077 71 E HA -0.176 4.152 4.350 -0.036 0.000 0.193 71 E C 2.070 178.559 176.600 -0.185 0.000 0.989 71 E CA 1.131 57.454 56.400 -0.130 0.000 0.800 71 E CB -0.037 29.557 29.700 -0.176 0.000 0.746 71 E HN 0.410 nan 8.360 nan 0.000 0.452 72 M N 0.303 119.709 119.600 -0.324 0.000 2.117 72 M HA -0.094 4.364 4.480 -0.036 0.000 0.262 72 M C 2.442 178.571 176.300 -0.286 0.000 1.065 72 M CA 1.205 56.205 55.300 -0.499 0.000 1.114 72 M CB -1.112 30.890 32.600 -0.998 0.000 1.361 72 M HN 0.110 nan 8.290 nan 0.000 0.408 73 A N 0.325 123.075 122.820 -0.117 0.000 1.883 73 A HA -0.195 4.103 4.320 -0.036 0.000 0.217 73 A C 2.108 179.681 177.584 -0.017 0.000 1.186 73 A CA 1.936 53.963 52.037 -0.016 0.000 0.624 73 A CB -0.769 18.284 19.000 0.090 0.000 0.822 73 A HN 0.564 nan 8.150 nan 0.000 0.444 74 E N -0.234 119.973 120.200 0.012 0.000 2.058 74 E HA -0.170 4.158 4.350 -0.036 0.000 0.194 74 E C 1.923 178.525 176.600 0.003 0.000 0.997 74 E CA 1.392 57.796 56.400 0.008 0.000 0.801 74 E CB -0.306 29.416 29.700 0.038 0.000 0.746 74 E HN 0.625 nan 8.360 nan 0.000 0.450 75 L N 0.098 121.312 121.223 -0.016 0.000 2.156 75 L HA -0.111 4.207 4.340 -0.036 0.000 0.208 75 L C 2.455 179.427 176.870 0.171 0.000 1.095 75 L CA 0.639 55.502 54.840 0.038 0.000 0.770 75 L CB -0.215 41.833 42.059 -0.019 0.000 0.914 75 L HN 0.210 nan 8.230 nan 0.000 0.439 76 M N -1.051 118.604 119.600 0.092 0.000 2.149 76 M HA -0.198 4.260 4.480 -0.036 0.000 0.261 76 M C 2.194 178.631 176.300 0.228 0.000 1.064 76 M CA 1.423 56.853 55.300 0.217 0.000 1.102 76 M CB -0.260 32.389 32.600 0.083 0.000 1.369 76 M HN 0.095 nan 8.290 nan 0.000 0.408 77 V N -0.315 119.663 119.914 0.108 0.000 2.273 77 V HA -0.201 3.897 4.120 -0.036 0.000 0.242 77 V C 2.443 178.567 176.094 0.050 0.000 1.035 77 V CA 2.103 64.441 62.300 0.063 0.000 1.013 77 V CB -0.839 30.990 31.823 0.011 0.000 0.652 77 V HN 0.584 nan 8.190 nan 0.000 0.452 78 S N -0.320 115.405 115.700 0.042 0.000 2.423 78 S HA -0.117 4.331 4.470 -0.036 0.000 0.231 78 S C 1.499 176.098 174.600 -0.001 0.000 1.014 78 S CA 1.088 59.296 58.200 0.014 0.000 0.965 78 S CB -0.265 62.940 63.200 0.009 0.000 0.785 78 S HN 0.598 nan 8.310 nan 0.000 0.495 79 E N 0.777 120.993 120.200 0.027 0.000 2.444 79 E HA 0.269 4.597 4.350 -0.036 0.000 0.191 79 E C 1.170 177.573 176.600 -0.329 0.000 1.041 79 E CA 0.408 56.756 56.400 -0.086 0.000 0.883 79 E CB 0.138 29.873 29.700 0.057 0.000 1.024 79 E HN 0.694 nan 8.360 nan 0.000 0.470 80 G N 0.788 109.481 108.800 -0.178 0.000 2.159 80 G HA2 -0.288 3.650 3.960 -0.036 0.000 0.256 80 G HA3 -0.288 3.650 3.960 -0.036 0.000 0.256 80 G C 0.775 175.580 174.900 -0.160 0.000 0.977 80 G CA 0.445 45.432 45.100 -0.189 0.000 0.652 80 G HN 0.355 nan 8.290 nan 0.000 0.531 81 W N 0.362 121.700 121.300 0.063 0.000 2.379 81 W HA 0.090 4.729 4.660 -0.035 0.000 0.307 81 W C 2.602 179.252 176.519 0.219 0.000 1.200 81 W CA 1.597 59.026 57.345 0.140 0.000 1.297 81 W CB -0.237 29.250 29.460 0.046 0.000 1.140 81 W HN 0.329 nan 8.180 nan 0.000 0.507 82 K N 0.577 121.183 120.400 0.343 0.000 2.032 82 K HA -0.229 4.070 4.320 -0.036 0.000 0.209 82 K C 1.494 178.180 176.600 0.143 0.000 1.048 82 K CA 2.109 58.527 56.287 0.219 0.000 0.927 82 K CB -0.414 32.166 32.500 0.135 0.000 0.712 82 K HN -0.014 nan 8.250 nan 0.000 0.441 83 D N 0.168 120.626 120.400 0.097 0.000 2.182 83 D HA -0.143 4.475 4.640 -0.036 0.000 0.201 83 D C 1.617 177.946 176.300 0.048 0.000 0.986 83 D CA 1.313 55.341 54.000 0.046 0.000 0.847 83 D CB -0.086 40.719 40.800 0.008 0.000 0.942 83 D HN 0.391 nan 8.370 nan 0.000 0.467 84 A N -0.618 122.260 122.820 0.097 0.000 2.119 84 A HA 0.327 4.625 4.320 -0.036 0.000 0.216 84 A C 1.860 179.451 177.584 0.011 0.000 1.152 84 A CA 1.641 53.734 52.037 0.093 0.000 0.708 84 A CB 0.099 19.225 19.000 0.210 0.000 0.805 84 A HN 0.318 nan 8.150 nan 0.000 0.460 85 G N -3.000 105.818 108.800 0.031 0.000 2.367 85 G HA2 -0.158 3.781 3.960 -0.036 0.000 0.181 85 G HA3 -0.158 3.781 3.960 -0.036 0.000 0.181 85 G C -0.100 174.756 174.900 -0.074 0.000 1.000 85 G CA -0.187 44.866 45.100 -0.079 0.000 0.693 85 G HN 0.303 nan 8.290 nan 0.000 0.480 86 Y N 2.370 122.763 120.300 0.155 0.000 2.584 86 Y HA 0.412 4.940 4.550 -0.037 0.000 0.351 86 Y C 1.553 177.559 175.900 0.177 0.000 1.030 86 Y CA 0.758 58.968 58.100 0.183 0.000 1.332 86 Y CB 0.612 39.229 38.460 0.262 0.000 1.148 86 Y HN 0.524 nan 8.280 nan 0.000 0.528 87 E N 0.667 121.034 120.200 0.279 0.000 2.508 87 E HA 0.072 4.400 4.350 -0.036 0.000 0.217 87 E C -0.883 175.763 176.600 0.077 0.000 0.896 87 E CA -0.168 56.312 56.400 0.134 0.000 1.118 87 E CB 0.196 29.900 29.700 0.007 0.000 1.133 87 E HN 0.486 nan 8.360 nan 0.000 0.526 88 Y N 1.845 122.313 120.300 0.279 0.000 2.454 88 Y HA 0.306 4.832 4.550 -0.039 0.000 0.345 88 Y C -0.373 175.777 175.900 0.417 0.000 0.970 88 Y CA -1.106 57.204 58.100 0.350 0.000 1.204 88 Y CB 1.210 39.946 38.460 0.460 0.000 1.122 88 Y HN 0.091 nan 8.280 nan 0.000 0.514 89 L N 5.102 126.581 121.223 0.426 0.000 2.261 89 L HA 0.486 4.804 4.340 -0.036 0.000 0.289 89 L C -0.999 176.148 176.870 0.462 0.000 1.059 89 L CA -0.285 54.831 54.840 0.460 0.000 0.816 89 L CB -0.177 42.063 42.059 0.302 0.000 1.191 89 L HN 0.668 nan 8.230 nan 0.000 0.431 90 C N 5.926 125.569 119.300 0.572 0.000 2.379 90 C HA 0.548 4.986 4.460 -0.036 0.000 0.323 90 C C 0.261 175.519 174.990 0.446 0.000 1.262 90 C CA -1.181 58.059 59.018 0.371 0.000 1.581 90 C CB 0.629 28.499 27.740 0.216 0.000 2.221 90 C HN 0.705 nan 8.230 nan 0.000 0.497 91 I N 3.055 123.717 120.570 0.153 0.000 2.395 91 I HA 0.222 4.370 4.170 -0.036 0.000 0.289 91 I C 0.677 176.947 176.117 0.256 0.000 1.023 91 I CA 0.462 61.856 61.300 0.157 0.000 1.350 91 I CB 0.392 38.122 38.000 -0.451 0.000 1.409 91 I HN 0.696 nan 8.210 nan 0.000 0.507 92 D N 3.772 124.386 120.400 0.356 0.000 2.481 92 D HA 0.084 4.702 4.640 -0.036 0.000 0.283 92 D C -0.378 175.896 176.300 -0.044 0.000 1.192 92 D CA -0.428 53.551 54.000 -0.035 0.000 1.100 92 D CB 0.984 41.553 40.800 -0.385 0.000 1.166 92 D HN 0.425 nan 8.370 nan 0.000 0.584 93 D N -0.975 118.972 120.400 -0.756 0.000 2.362 93 D HA 0.010 4.628 4.640 -0.036 0.000 0.238 93 D C 0.136 176.562 176.300 0.211 0.000 1.212 93 D CA 0.207 53.892 54.000 -0.525 0.000 0.902 93 D CB 0.306 40.678 40.800 -0.713 0.000 1.180 93 D HN 0.529 nan 8.370 nan 0.000 0.445 94 c N 1.536 120.157 118.600 0.035 0.000 4.584 94 c HA -0.111 4.438 4.570 -0.036 0.000 0.288 94 c C 1.487 175.514 174.090 -0.105 0.000 1.284 94 c CA 0.048 56.288 56.329 -0.148 0.000 2.038 94 c CB -2.481 40.188 42.510 0.264 0.000 1.246 94 c HN 0.768 nan 8.230 nan 0.000 0.765 95 W N -1.148 120.035 121.300 -0.196 0.000 2.996 95 W HA 0.480 5.110 4.660 -0.050 0.000 0.270 95 W C 0.600 176.891 176.519 -0.381 0.000 1.280 95 W CA -0.304 56.861 57.345 -0.301 0.000 1.549 95 W CB -0.629 28.519 29.460 -0.519 0.000 1.079 95 W HN 0.344 nan 8.180 nan 0.000 0.629 96 M N 1.867 120.778 119.600 -1.149 0.000 2.255 96 M HA 0.442 4.900 4.480 -0.036 0.000 0.336 96 M C 0.720 176.692 176.300 -0.546 0.000 1.135 96 M CA -0.202 54.467 55.300 -1.052 0.000 1.145 96 M CB 1.173 33.121 32.600 -1.086 0.000 1.473 96 M HN -0.113 nan 8.290 nan 0.000 0.462 97 A N 2.561 125.229 122.820 -0.254 0.000 2.366 97 A HA 0.333 4.631 4.320 -0.036 0.000 0.249 97 A C -1.817 175.789 177.584 0.036 0.000 1.084 97 A CA -1.229 50.771 52.037 -0.061 0.000 0.794 97 A CB -0.540 18.454 19.000 -0.009 0.000 1.034 97 A HN 0.657 nan 8.150 nan 0.000 0.491 98 P HA -0.059 nan 4.420 nan 0.000 0.220 98 P C 0.019 177.348 177.300 0.048 0.000 1.148 98 P CA 1.248 64.442 63.100 0.157 0.000 0.803 98 P CB 0.226 31.984 31.700 0.097 0.000 0.782 99 Q N -1.108 118.697 119.800 0.008 0.000 2.458 99 Q HA 0.378 4.696 4.340 -0.036 0.000 0.282 99 Q C -0.028 175.938 176.000 -0.057 0.000 1.106 99 Q CA -0.824 54.960 55.803 -0.032 0.000 0.814 99 Q CB 2.042 30.766 28.738 -0.023 0.000 1.425 99 Q HN 0.036 nan 8.270 nan 0.000 0.437 100 R N 0.887 121.326 120.500 -0.101 0.000 2.615 100 R HA 0.127 4.445 4.340 -0.036 0.000 0.270 100 R C 0.116 176.381 176.300 -0.060 0.000 1.081 100 R CA -0.336 55.691 56.100 -0.121 0.000 1.154 100 R CB 0.339 30.490 30.300 -0.248 0.000 1.063 100 R HN 0.654 nan 8.270 nan 0.000 0.519 101 D N -0.391 119.988 120.400 -0.034 0.000 2.414 101 D HA -0.065 4.553 4.640 -0.036 0.000 0.251 101 D C 0.741 177.036 176.300 -0.008 0.000 1.252 101 D CA -0.378 53.619 54.000 -0.005 0.000 0.999 101 D CB 0.395 41.208 40.800 0.023 0.000 1.093 101 D HN 0.415 nan 8.370 nan 0.000 0.515 102 S N -1.383 114.319 115.700 0.004 0.000 2.555 102 S HA -0.107 4.341 4.470 -0.036 0.000 0.230 102 S C 0.827 175.433 174.600 0.009 0.000 0.978 102 S CA 0.296 58.500 58.200 0.007 0.000 0.934 102 S CB -0.366 62.839 63.200 0.009 0.000 0.766 102 S HN 0.490 nan 8.310 nan 0.000 0.533 103 E N 0.774 120.978 120.200 0.007 0.000 2.476 103 E HA 0.245 4.573 4.350 -0.036 0.000 0.196 103 E C 1.211 177.818 176.600 0.011 0.000 1.029 103 E CA 0.401 56.805 56.400 0.007 0.000 0.896 103 E CB 0.064 29.765 29.700 0.002 0.000 1.012 103 E HN 0.669 nan 8.360 nan 0.000 0.475 104 G N 2.411 111.215 108.800 0.007 0.000 2.143 104 G HA2 -0.332 3.606 3.960 -0.036 0.000 0.248 104 G HA3 -0.332 3.606 3.960 -0.036 0.000 0.248 104 G C 0.205 175.045 174.900 -0.101 0.000 0.991 104 G CA 0.150 45.254 45.100 0.007 0.000 0.689 104 G HN 0.200 nan 8.290 nan 0.000 0.522 105 R N -0.512 119.937 120.500 -0.085 0.000 2.459 105 R HA 0.593 4.912 4.340 -0.036 0.000 0.281 105 R C 0.961 177.208 176.300 -0.089 0.000 1.050 105 R CA -0.811 55.227 56.100 -0.104 0.000 1.055 105 R CB 0.936 31.203 30.300 -0.056 0.000 1.045 105 R HN 0.238 nan 8.270 nan 0.000 0.495 106 L N 2.569 123.746 121.223 -0.076 0.000 2.485 106 L HA -0.023 4.295 4.340 -0.036 0.000 0.275 106 L C 0.407 177.409 176.870 0.220 0.000 1.207 106 L CA 0.691 55.554 54.840 0.038 0.000 0.855 106 L CB 0.113 42.274 42.059 0.171 0.000 1.114 106 L HN 0.422 nan 8.230 nan 0.000 0.485 107 Q N 1.808 121.695 119.800 0.144 0.000 2.353 107 Q HA 0.596 4.914 4.340 -0.036 0.000 0.268 107 Q C -0.586 175.517 176.000 0.171 0.000 1.045 107 Q CA -0.871 55.060 55.803 0.214 0.000 0.811 107 Q CB 2.292 31.091 28.738 0.101 0.000 1.305 107 Q HN 0.749 nan 8.270 nan 0.000 0.447 108 A N 1.796 124.785 122.820 0.282 0.000 2.462 108 A HA 0.081 4.380 4.320 -0.036 0.000 0.243 108 A C -0.295 177.355 177.584 0.110 0.000 1.076 108 A CA -0.197 51.958 52.037 0.196 0.000 0.773 108 A CB 0.120 19.145 19.000 0.042 0.000 1.010 108 A HN 0.822 nan 8.150 nan 0.000 0.493 109 D N 2.415 122.882 120.400 0.112 0.000 2.487 109 D HA 0.114 4.732 4.640 -0.036 0.000 0.243 109 D C -1.102 175.299 176.300 0.168 0.000 1.154 109 D CA -0.733 53.346 54.000 0.132 0.000 0.876 109 D CB 0.837 41.734 40.800 0.163 0.000 1.161 109 D HN 0.245 nan 8.370 nan 0.000 0.478 110 P HA -0.187 nan 4.420 nan 0.000 0.220 110 P C 0.689 178.013 177.300 0.040 0.000 1.148 110 P CA 1.264 64.401 63.100 0.063 0.000 0.803 110 P CB 0.087 31.811 31.700 0.039 0.000 0.782 111 Q N -0.877 118.950 119.800 0.046 0.000 2.391 111 Q HA 0.135 4.453 4.340 -0.036 0.000 0.211 111 Q C 1.984 177.978 176.000 -0.010 0.000 0.908 111 Q CA 0.224 56.033 55.803 0.010 0.000 0.920 111 Q CB -0.091 28.653 28.738 0.011 0.000 1.056 111 Q HN 0.239 nan 8.270 nan 0.000 0.523 112 R N -0.404 120.111 120.500 0.025 0.000 2.206 112 R HA 0.212 4.530 4.340 -0.036 0.000 0.198 112 R C -0.068 176.045 176.300 -0.311 0.000 0.986 112 R CA 0.437 56.479 56.100 -0.098 0.000 1.029 112 R CB 0.519 30.811 30.300 -0.015 0.000 0.966 112 R HN 0.097 nan 8.270 nan 0.000 0.487 113 F N 1.114 121.071 119.950 0.011 0.000 2.542 113 F HA 0.301 4.810 4.527 -0.029 0.000 0.323 113 F C -1.698 174.081 175.800 -0.034 0.000 1.411 113 F CA -2.026 55.975 58.000 0.002 0.000 1.124 113 F CB 1.562 40.569 39.000 0.011 0.000 1.331 113 F HN -0.142 nan 8.300 nan 0.000 0.560 114 P HA -0.150 nan 4.420 nan 0.000 0.220 114 P C 0.780 177.962 177.300 -0.197 0.000 1.148 114 P CA 1.659 64.690 63.100 -0.115 0.000 0.803 114 P CB 0.094 31.653 31.700 -0.234 0.000 0.782 115 H N -1.055 118.019 119.070 0.007 0.000 2.553 115 H HA 0.359 4.893 4.556 -0.037 0.000 0.265 115 H C 1.222 176.532 175.328 -0.030 0.000 0.964 115 H CA 0.688 56.726 56.048 -0.016 0.000 1.156 115 H CB -0.196 29.540 29.762 -0.044 0.000 1.411 115 H HN 0.196 nan 8.280 nan 0.000 0.558 116 G N 0.364 109.204 108.800 0.066 0.000 2.781 116 G HA2 -0.226 3.713 3.960 -0.036 0.000 0.683 116 G HA3 -0.226 3.713 3.960 -0.036 0.000 0.683 116 G C 0.504 175.270 174.900 -0.223 0.000 1.390 116 G CA -0.245 44.806 45.100 -0.081 0.000 0.850 116 G HN 0.111 nan 8.290 nan 0.000 0.557 117 I N 0.505 120.710 120.570 -0.608 0.000 2.353 117 I HA -0.041 4.107 4.170 -0.036 0.000 0.248 117 I C 2.840 178.613 176.117 -0.572 0.000 1.119 117 I CA 1.839 62.672 61.300 -0.778 0.000 1.417 117 I CB -1.080 36.053 38.000 -1.445 0.000 1.078 117 I HN 0.752 nan 8.210 nan 0.000 0.421 118 R N 1.096 121.238 120.500 -0.597 0.000 2.083 118 R HA -0.207 4.111 4.340 -0.036 0.000 0.237 118 R C 2.236 178.482 176.300 -0.090 0.000 1.137 118 R CA 1.697 57.675 56.100 -0.204 0.000 0.951 118 R CB -0.112 30.172 30.300 -0.026 0.000 0.851 118 R HN 0.437 nan 8.270 nan 0.000 0.434 119 Q N 0.102 119.856 119.800 -0.076 0.000 2.124 119 Q HA -0.182 4.136 4.340 -0.036 0.000 0.202 119 Q C 2.166 178.151 176.000 -0.026 0.000 0.977 119 Q CA 1.263 57.052 55.803 -0.023 0.000 0.850 119 Q CB -0.094 28.641 28.738 -0.004 0.000 0.901 119 Q HN 0.249 nan 8.270 nan 0.000 0.429 120 L N 0.640 121.822 121.223 -0.068 0.000 2.017 120 L HA -0.129 4.189 4.340 -0.036 0.000 0.208 120 L C 2.174 179.004 176.870 -0.065 0.000 1.073 120 L CA 2.089 56.903 54.840 -0.043 0.000 0.745 120 L CB -0.834 41.186 42.059 -0.065 0.000 0.894 120 L HN 0.106 nan 8.230 nan 0.000 0.432 121 A N -0.460 122.263 122.820 -0.161 0.000 1.908 121 A HA -0.277 4.022 4.320 -0.036 0.000 0.218 121 A C 2.109 179.454 177.584 -0.397 0.000 1.181 121 A CA 2.208 54.055 52.037 -0.315 0.000 0.627 121 A CB -1.064 17.816 19.000 -0.201 0.000 0.818 121 A HN 0.701 nan 8.150 nan 0.000 0.445 122 N N -2.018 116.622 118.700 -0.099 0.000 2.104 122 N HA -0.216 4.503 4.740 -0.036 0.000 0.190 122 N C 1.776 177.312 175.510 0.043 0.000 1.024 122 N CA 1.618 54.687 53.050 0.032 0.000 0.853 122 N CB -0.327 38.205 38.487 0.075 0.000 1.008 122 N HN 0.614 nan 8.380 nan 0.000 0.424 123 Y N 1.821 122.074 120.300 -0.078 0.000 2.145 123 Y HA -0.186 4.341 4.550 -0.038 0.000 0.286 123 Y C 2.208 178.076 175.900 -0.054 0.000 1.145 123 Y CA 1.086 59.151 58.100 -0.059 0.000 1.148 123 Y CB -0.468 37.952 38.460 -0.067 0.000 0.981 123 Y HN -0.180 nan 8.280 nan 0.000 0.507 124 V N 0.049 119.941 119.914 -0.037 0.000 2.343 124 V HA -0.365 3.733 4.120 -0.036 0.000 0.247 124 V C 2.091 178.141 176.094 -0.073 0.000 1.051 124 V CA 2.522 64.765 62.300 -0.094 0.000 1.036 124 V CB -0.847 30.923 31.823 -0.088 0.000 0.654 124 V HN 0.540 nan 8.190 nan 0.000 0.451 125 H N 0.260 119.311 119.070 -0.031 0.000 2.387 125 H HA -0.127 4.406 4.556 -0.039 0.000 0.299 125 H C 2.484 177.773 175.328 -0.064 0.000 1.090 125 H CA 1.344 57.370 56.048 -0.036 0.000 1.332 125 H CB -0.046 29.713 29.762 -0.006 0.000 1.386 125 H HN 0.589 nan 8.280 nan 0.000 0.516 126 S N 0.718 116.428 115.700 0.016 0.000 2.442 126 S HA -0.092 4.357 4.470 -0.036 0.000 0.236 126 S C 1.634 176.169 174.600 -0.109 0.000 1.007 126 S CA 0.806 58.972 58.200 -0.057 0.000 0.965 126 S CB 0.050 63.188 63.200 -0.104 0.000 0.773 126 S HN 0.243 nan 8.310 nan 0.000 0.504 127 K N 0.836 121.148 120.400 -0.145 0.000 2.444 127 K HA 0.239 4.537 4.320 -0.036 0.000 0.193 127 K C 1.331 177.901 176.600 -0.050 0.000 1.024 127 K CA 0.589 56.798 56.287 -0.129 0.000 1.077 127 K CB -0.369 32.025 32.500 -0.177 0.000 0.833 127 K HN 0.600 nan 8.250 nan 0.000 0.517 128 G N 1.742 110.531 108.800 -0.020 0.000 2.147 128 G HA2 -0.260 3.678 3.960 -0.036 0.000 0.244 128 G HA3 -0.260 3.678 3.960 -0.036 0.000 0.244 128 G C 0.030 174.933 174.900 0.005 0.000 1.005 128 G CA 0.233 45.331 45.100 -0.003 0.000 0.713 128 G HN 0.216 nan 8.290 nan 0.000 0.515 129 L N -1.306 119.928 121.223 0.019 0.000 2.335 129 L HA 0.766 5.084 4.340 -0.036 0.000 0.268 129 L C 0.619 177.517 176.870 0.045 0.000 1.016 129 L CA -1.154 53.694 54.840 0.013 0.000 0.805 129 L CB 1.419 43.494 42.059 0.026 0.000 1.311 129 L HN 0.006 nan 8.230 nan 0.000 0.456 130 K N 0.774 121.140 120.400 -0.057 0.000 2.328 130 K HA 0.594 4.892 4.320 -0.036 0.000 0.246 130 K C -1.512 175.124 176.600 0.060 0.000 0.955 130 K CA -0.832 55.430 56.287 -0.042 0.000 0.817 130 K CB 2.518 34.727 32.500 -0.485 0.000 1.208 130 K HN 0.180 nan 8.250 nan 0.000 0.432 131 L N 1.056 122.353 121.223 0.123 0.000 2.307 131 L HA 0.537 4.855 4.340 -0.036 0.000 0.284 131 L C -0.335 176.641 176.870 0.177 0.000 1.023 131 L CA 0.162 55.062 54.840 0.098 0.000 0.810 131 L CB 1.497 43.521 42.059 -0.058 0.000 1.231 131 L HN 0.717 nan 8.230 nan 0.000 0.423 132 G N 5.053 113.962 108.800 0.181 0.000 2.400 132 G HA2 0.629 4.567 3.960 -0.036 0.000 0.333 132 G HA3 0.629 4.567 3.960 -0.036 0.000 0.333 132 G C -1.192 173.666 174.900 -0.070 0.000 1.143 132 G CA -0.395 44.780 45.100 0.124 0.000 0.914 132 G HN 0.731 nan 8.290 nan 0.000 0.480 133 I N -0.286 120.185 120.570 -0.165 0.000 3.322 133 I HA 0.741 4.889 4.170 -0.036 0.000 0.313 133 I C -1.711 174.352 176.117 -0.090 0.000 1.129 133 I CA -1.554 59.548 61.300 -0.331 0.000 0.963 133 I CB 2.656 40.242 38.000 -0.691 0.000 1.273 133 I HN 0.518 nan 8.210 nan 0.000 0.473 134 Y N 2.598 122.853 120.300 -0.076 0.000 2.442 134 Y HA 0.798 5.329 4.550 -0.032 0.000 0.344 134 Y C -0.861 175.315 175.900 0.461 0.000 0.976 134 Y CA -0.321 57.907 58.100 0.212 0.000 1.040 134 Y CB 1.693 40.314 38.460 0.268 0.000 1.228 134 Y HN 0.668 nan 8.280 nan 0.000 0.451 135 A N 3.925 126.786 122.820 0.068 0.000 2.567 135 A HA 0.588 4.887 4.320 -0.036 0.000 0.289 135 A C -2.076 175.407 177.584 -0.169 0.000 1.177 135 A CA -0.694 51.513 52.037 0.283 0.000 0.694 135 A CB 1.882 21.327 19.000 0.741 0.000 1.292 135 A HN 0.667 nan 8.150 nan 0.000 0.425 136 D N -0.473 119.842 120.400 -0.142 0.000 2.780 136 D HA 0.320 4.938 4.640 -0.036 0.000 0.242 136 D C 0.292 176.170 176.300 -0.703 0.000 1.135 136 D CA -0.297 53.389 54.000 -0.524 0.000 0.859 136 D CB 2.481 43.168 40.800 -0.189 0.000 1.530 136 D HN 0.294 nan 8.370 nan 0.000 0.493 137 V N 3.158 122.368 119.914 -1.173 0.000 2.759 137 V HA 0.112 4.211 4.120 -0.036 0.000 0.256 137 V C 1.162 177.162 176.094 -0.157 0.000 1.080 137 V CA 1.961 63.793 62.300 -0.781 0.000 1.101 137 V CB -0.207 30.929 31.823 -1.145 0.000 0.698 137 V HN 0.563 nan 8.190 nan 0.000 0.477 138 G N -0.927 107.749 108.800 -0.207 0.000 2.543 138 G HA2 0.106 4.044 3.960 -0.036 0.000 0.267 138 G HA3 0.106 4.044 3.960 -0.036 0.000 0.267 138 G C 0.579 175.478 174.900 -0.003 0.000 1.406 138 G CA 0.048 45.089 45.100 -0.099 0.000 1.048 138 G HN 0.270 nan 8.290 nan 0.000 0.548 139 N N -0.358 118.328 118.700 -0.022 0.000 2.409 139 N HA 0.040 4.758 4.740 -0.036 0.000 0.179 139 N C 0.341 175.819 175.510 -0.052 0.000 1.032 139 N CA 0.895 53.940 53.050 -0.008 0.000 0.898 139 N CB 0.201 38.653 38.487 -0.058 0.000 0.971 139 N HN 0.346 nan 8.380 nan 0.000 0.441 140 K N -0.357 120.003 120.400 -0.067 0.000 2.512 140 K HA 0.215 4.513 4.320 -0.036 0.000 0.263 140 K C -0.415 176.228 176.600 0.072 0.000 0.966 140 K CA -0.621 55.596 56.287 -0.117 0.000 0.851 140 K CB 2.117 34.323 32.500 -0.490 0.000 1.395 140 K HN -0.071 nan 8.250 nan 0.000 0.440 141 T N -2.336 112.289 114.554 0.119 0.000 2.813 141 T HA 0.037 4.365 4.350 -0.036 0.000 0.297 141 T C 1.427 176.314 174.700 0.312 0.000 1.036 141 T CA -0.505 61.743 62.100 0.247 0.000 1.044 141 T CB 0.491 69.587 68.868 0.379 0.000 0.993 141 T HN 0.687 nan 8.240 nan 0.000 0.535 142 c N 1.314 120.094 118.600 0.301 0.000 2.403 142 c HA 0.049 4.597 4.570 -0.036 0.000 0.279 142 c C 3.115 177.367 174.090 0.269 0.000 1.269 142 c CA 0.840 57.327 56.329 0.263 0.000 1.774 142 c CB -2.012 40.574 42.510 0.126 0.000 1.993 142 c HN 1.012 nan 8.230 nan 0.000 0.496 143 A N -0.802 122.156 122.820 0.231 0.000 2.238 143 A HA 0.442 4.740 4.320 -0.036 0.000 0.208 143 A C 1.757 179.337 177.584 -0.007 0.000 1.177 143 A CA 1.266 53.431 52.037 0.212 0.000 0.804 143 A CB -0.540 18.685 19.000 0.374 0.000 0.823 143 A HN 1.245 nan 8.150 nan 0.000 0.482 144 G N -2.271 106.501 108.800 -0.046 0.000 2.163 144 G HA2 -0.185 3.753 3.960 -0.036 0.000 0.213 144 G HA3 -0.185 3.753 3.960 -0.036 0.000 0.213 144 G C -0.028 174.610 174.900 -0.435 0.000 0.991 144 G CA -0.037 44.880 45.100 -0.306 0.000 0.653 144 G HN 0.265 nan 8.290 nan 0.000 0.518 145 F N 0.881 120.799 119.950 -0.054 0.000 2.362 145 F HA 0.588 5.092 4.527 -0.039 0.000 0.311 145 F C -1.651 174.084 175.800 -0.108 0.000 1.161 145 F CA -2.417 55.527 58.000 -0.093 0.000 1.085 145 F CB 0.318 39.246 39.000 -0.119 0.000 1.311 145 F HN -0.207 nan 8.300 nan 0.000 0.524 146 P HA 0.093 nan 4.420 nan 0.000 0.263 146 P C -0.193 177.108 177.300 0.000 0.000 1.195 146 P CA 0.130 63.212 63.100 -0.030 0.000 0.762 146 P CB 0.158 31.800 31.700 -0.096 0.000 0.799 147 G N 1.513 110.309 108.800 -0.007 0.000 2.528 147 G HA2 0.244 4.182 3.960 -0.036 0.000 0.289 147 G HA3 0.244 4.182 3.960 -0.036 0.000 0.289 147 G C 0.675 175.607 174.900 0.053 0.000 1.192 147 G CA -0.398 44.721 45.100 0.033 0.000 0.921 147 G HN 0.351 nan 8.290 nan 0.000 0.512 148 S N -0.660 115.105 115.700 0.109 0.000 2.535 148 S HA 0.108 4.556 4.470 -0.036 0.000 0.214 148 S C 0.519 174.982 174.600 -0.228 0.000 0.980 148 S CA -0.540 57.727 58.200 0.113 0.000 0.907 148 S CB -0.171 63.287 63.200 0.431 0.000 0.790 148 S HN 0.454 nan 8.310 nan 0.000 0.510 149 F N 2.888 122.643 119.950 -0.325 0.000 2.612 149 F HA 0.357 4.877 4.527 -0.012 0.000 0.389 149 F C 1.379 176.898 175.800 -0.469 0.000 1.055 149 F CA 1.001 58.658 58.000 -0.572 0.000 1.232 149 F CB -0.079 38.790 39.000 -0.218 0.000 1.044 149 F HN 0.290 nan 8.300 nan 0.000 0.560 150 G N 4.480 112.364 108.800 -1.527 0.000 2.179 150 G HA2 -0.363 3.575 3.960 -0.036 0.000 0.260 150 G HA3 -0.363 3.575 3.960 -0.036 0.000 0.260 150 G C 0.084 174.327 174.900 -1.096 0.000 0.977 150 G CA 0.502 44.876 45.100 -1.211 0.000 0.641 150 G HN 0.771 nan 8.290 nan 0.000 0.533 151 Y N -1.208 118.688 120.300 -0.674 0.000 2.779 151 Y HA 0.403 4.916 4.550 -0.061 0.000 0.251 151 Y C 1.867 177.574 175.900 -0.322 0.000 1.145 151 Y CA -0.713 57.148 58.100 -0.399 0.000 1.201 151 Y CB 0.055 38.350 38.460 -0.275 0.000 1.281 151 Y HN 0.161 nan 8.280 nan 0.000 0.563 152 Y N 0.685 120.876 120.300 -0.182 0.000 2.114 152 Y HA -0.286 4.216 4.550 -0.080 0.000 0.282 152 Y C 1.912 177.730 175.900 -0.137 0.000 1.165 152 Y CA 1.459 59.452 58.100 -0.177 0.000 1.148 152 Y CB -0.522 37.715 38.460 -0.372 0.000 0.972 152 Y HN 0.181 nan 8.280 nan 0.000 0.504 153 D N -0.140 120.284 120.400 0.040 0.000 2.097 153 D HA -0.148 4.470 4.640 -0.036 0.000 0.197 153 D C 2.367 178.625 176.300 -0.070 0.000 0.984 153 D CA 1.356 55.364 54.000 0.012 0.000 0.826 153 D CB -0.472 40.346 40.800 0.029 0.000 0.973 153 D HN 0.324 nan 8.370 nan 0.000 0.460 154 I N 1.360 121.880 120.570 -0.083 0.000 2.163 154 I HA -0.257 3.892 4.170 -0.036 0.000 0.243 154 I C 1.865 177.833 176.117 -0.249 0.000 1.085 154 I CA 1.155 62.383 61.300 -0.120 0.000 1.347 154 I CB -0.099 37.880 38.000 -0.035 0.000 1.044 154 I HN -0.142 nan 8.210 nan 0.000 0.408 155 D N 0.916 121.154 120.400 -0.270 0.000 2.117 155 D HA -0.115 4.504 4.640 -0.036 0.000 0.198 155 D C 2.258 178.081 176.300 -0.796 0.000 0.982 155 D CA 1.472 55.120 54.000 -0.587 0.000 0.828 155 D CB -0.255 40.326 40.800 -0.366 0.000 0.967 155 D HN 0.330 nan 8.370 nan 0.000 0.464 156 A N 0.607 123.221 122.820 -0.344 0.000 1.902 156 A HA -0.244 4.054 4.320 -0.036 0.000 0.217 156 A C 2.178 179.653 177.584 -0.182 0.000 1.181 156 A CA 1.818 53.751 52.037 -0.174 0.000 0.623 156 A CB -0.629 18.318 19.000 -0.088 0.000 0.818 156 A HN 0.129 nan 8.150 nan 0.000 0.443 157 Q N -0.539 119.136 119.800 -0.209 0.000 2.119 157 Q HA -0.083 4.235 4.340 -0.036 0.000 0.201 157 Q C 2.057 177.889 176.000 -0.279 0.000 0.972 157 Q CA 2.260 57.955 55.803 -0.180 0.000 0.847 157 Q CB -0.773 27.880 28.738 -0.142 0.000 0.903 157 Q HN 0.609 nan 8.270 nan 0.000 0.433 158 T N 0.319 114.587 114.554 -0.476 0.000 2.684 158 T HA -0.127 4.202 4.350 -0.036 0.000 0.267 158 T C 1.179 175.387 174.700 -0.820 0.000 1.036 158 T CA 1.481 63.115 62.100 -0.777 0.000 1.148 158 T CB -0.372 67.915 68.868 -0.968 0.000 0.863 158 T HN 0.208 nan 8.240 nan 0.000 0.436 159 F N 1.775 121.465 119.950 -0.433 0.000 2.102 159 F HA 0.114 4.647 4.527 0.011 0.000 0.298 159 F C 2.718 178.499 175.800 -0.031 0.000 1.105 159 F CA 0.139 58.041 58.000 -0.164 0.000 1.239 159 F CB -1.522 37.458 39.000 -0.033 0.000 0.991 159 F HN 0.147 nan 8.300 nan 0.000 0.474 160 A N 0.160 123.050 122.820 0.117 0.000 1.902 160 A HA -0.192 4.106 4.320 -0.036 0.000 0.217 160 A C 1.975 179.615 177.584 0.093 0.000 1.181 160 A CA 2.081 54.177 52.037 0.099 0.000 0.623 160 A CB -0.924 18.101 19.000 0.041 0.000 0.818 160 A HN 0.281 nan 8.150 nan 0.000 0.443 161 D N -1.246 119.161 120.400 0.013 0.000 2.178 161 D HA -0.143 4.475 4.640 -0.036 0.000 0.201 161 D C 1.557 177.977 176.300 0.200 0.000 0.980 161 D CA 0.792 54.818 54.000 0.044 0.000 0.842 161 D CB -0.312 40.457 40.800 -0.050 0.000 0.948 161 D HN 0.670 nan 8.370 nan 0.000 0.472 162 W N 0.431 121.789 121.300 0.097 0.000 2.465 162 W HA 0.167 4.835 4.660 0.013 0.000 0.268 162 W C 1.552 178.133 176.519 0.103 0.000 1.242 162 W CA 1.404 58.803 57.345 0.089 0.000 1.248 162 W CB -0.628 28.884 29.460 0.087 0.000 1.118 162 W HN 0.165 nan 8.180 nan 0.000 0.587 163 G N -0.370 108.641 108.800 0.351 0.000 2.130 163 G HA2 -0.236 3.703 3.960 -0.036 0.000 0.216 163 G HA3 -0.236 3.703 3.960 -0.036 0.000 0.216 163 G C -0.023 175.080 174.900 0.338 0.000 0.999 163 G CA -0.096 45.208 45.100 0.340 0.000 0.686 163 G HN -0.005 nan 8.290 nan 0.000 0.515 164 V N 0.842 120.927 119.914 0.285 0.000 2.763 164 V HA 0.187 4.285 4.120 -0.036 0.000 0.306 164 V C 1.085 177.309 176.094 0.217 0.000 1.059 164 V CA 1.148 63.570 62.300 0.203 0.000 1.138 164 V CB 1.176 33.088 31.823 0.148 0.000 0.940 164 V HN 0.386 nan 8.190 nan 0.000 0.489 165 D N 2.901 123.445 120.400 0.239 0.000 2.449 165 D HA 0.260 4.879 4.640 -0.036 0.000 0.210 165 D C 0.027 176.543 176.300 0.359 0.000 1.094 165 D CA 0.307 54.490 54.000 0.305 0.000 0.846 165 D CB 1.483 42.486 40.800 0.339 0.000 1.003 165 D HN 0.377 nan 8.370 nan 0.000 0.504 166 L N 0.883 122.267 121.223 0.268 0.000 2.505 166 L HA 0.432 4.750 4.340 -0.036 0.000 0.259 166 L C -2.241 174.675 176.870 0.076 0.000 0.952 166 L CA -0.898 54.059 54.840 0.195 0.000 0.840 166 L CB 2.644 44.836 42.059 0.222 0.000 1.358 166 L HN -0.237 nan 8.230 nan 0.000 0.409 167 L N 4.267 125.539 121.223 0.081 0.000 2.349 167 L HA 0.529 4.848 4.340 -0.036 0.000 0.278 167 L C -0.904 176.025 176.870 0.098 0.000 0.996 167 L CA -0.168 54.697 54.840 0.042 0.000 0.825 167 L CB 1.552 43.650 42.059 0.065 0.000 1.243 167 L HN 0.632 nan 8.230 nan 0.000 0.412 168 K N 4.567 125.008 120.400 0.068 0.000 2.248 168 K HA 0.351 4.649 4.320 -0.036 0.000 0.281 168 K C -1.711 174.932 176.600 0.071 0.000 1.054 168 K CA -0.418 55.910 56.287 0.068 0.000 0.903 168 K CB 0.629 33.178 32.500 0.081 0.000 1.077 168 K HN 0.532 nan 8.250 nan 0.000 0.474 169 F N 3.790 123.685 119.950 -0.092 0.000 2.382 169 F HA 0.456 4.967 4.527 -0.026 0.000 0.361 169 F C -0.399 175.380 175.800 -0.034 0.000 1.109 169 F CA -0.944 57.009 58.000 -0.078 0.000 1.031 169 F CB 1.064 40.132 39.000 0.113 0.000 1.234 169 F HN 0.651 nan 8.300 nan 0.000 0.445 170 A N 2.803 125.384 122.820 -0.399 0.000 2.264 170 A HA 0.629 4.927 4.320 -0.036 0.000 0.304 170 A C 0.893 178.263 177.584 -0.357 0.000 1.100 170 A CA -0.026 51.872 52.037 -0.231 0.000 0.839 170 A CB 0.528 19.410 19.000 -0.197 0.000 1.121 170 A HN 0.991 nan 8.150 nan 0.000 0.496 171 G N -0.671 107.936 108.800 -0.322 0.000 3.575 171 G HA2 0.353 4.291 3.960 -0.036 0.000 0.273 171 G HA3 0.353 4.291 3.960 -0.036 0.000 0.273 171 G C 0.232 174.528 174.900 -1.008 0.000 1.053 171 G CA 0.022 44.643 45.100 -0.799 0.000 0.803 171 G HN 0.707 nan 8.290 nan 0.000 0.528 172 c N -0.097 118.208 118.600 -0.491 0.000 2.657 172 c HA 0.332 4.880 4.570 -0.036 0.000 0.404 172 c C 0.591 174.575 174.090 -0.176 0.000 1.291 172 c CA 0.116 56.264 56.329 -0.302 0.000 2.218 172 c CB -0.785 41.669 42.510 -0.093 0.000 2.687 172 c HN 0.679 nan 8.230 nan 0.000 0.634 173 Y N -0.914 119.306 120.300 -0.134 0.000 3.389 173 Y HA -0.200 4.328 4.550 -0.038 0.000 0.213 173 Y C 0.595 176.388 175.900 -0.178 0.000 1.272 173 Y CA 0.041 58.068 58.100 -0.122 0.000 1.444 173 Y CB -2.204 36.198 38.460 -0.096 0.000 1.445 173 Y HN 0.721 nan 8.280 nan 0.000 0.583 174 C N 1.429 120.655 119.300 -0.124 0.000 2.329 174 C HA 0.322 4.761 4.460 -0.036 0.000 0.329 174 C C 1.532 176.451 174.990 -0.120 0.000 1.275 174 C CA -0.379 58.540 59.018 -0.165 0.000 1.726 174 C CB 1.039 28.657 27.740 -0.203 0.000 2.291 174 C HN 0.638 nan 8.230 nan 0.000 0.514 175 D N 1.121 121.435 120.400 -0.143 0.000 2.317 175 D HA -0.008 4.611 4.640 -0.036 0.000 0.211 175 D C 0.586 176.847 176.300 -0.064 0.000 0.966 175 D CA 0.676 54.619 54.000 -0.096 0.000 0.876 175 D CB 0.054 40.783 40.800 -0.117 0.000 0.927 175 D HN 0.591 nan 8.370 nan 0.000 0.519 176 S N -1.609 114.049 115.700 -0.069 0.000 2.565 176 S HA 0.389 4.837 4.470 -0.036 0.000 0.269 176 S C 0.417 175.006 174.600 -0.017 0.000 1.153 176 S CA -0.926 57.256 58.200 -0.029 0.000 0.835 176 S CB 0.771 63.955 63.200 -0.027 0.000 1.122 176 S HN -0.020 nan 8.310 nan 0.000 0.462 177 L N 0.995 122.231 121.223 0.021 0.000 2.201 177 L HA 0.082 4.400 4.340 -0.036 0.000 0.212 177 L C 2.735 179.624 176.870 0.032 0.000 1.105 177 L CA 1.406 56.275 54.840 0.049 0.000 0.775 177 L CB -0.371 41.740 42.059 0.086 0.000 0.913 177 L HN 0.917 nan 8.230 nan 0.000 0.440 178 E N 0.518 120.729 120.200 0.018 0.000 2.047 178 E HA -0.196 4.132 4.350 -0.036 0.000 0.191 178 E C 1.878 178.471 176.600 -0.012 0.000 0.987 178 E CA 1.103 57.511 56.400 0.013 0.000 0.799 178 E CB 0.071 29.781 29.700 0.017 0.000 0.752 178 E HN 0.530 nan 8.360 nan 0.000 0.449 179 N N 0.312 118.998 118.700 -0.023 0.000 2.188 179 N HA -0.158 4.561 4.740 -0.036 0.000 0.184 179 N C 2.025 177.495 175.510 -0.067 0.000 1.018 179 N CA 0.516 53.552 53.050 -0.024 0.000 0.858 179 N CB -0.020 38.421 38.487 -0.077 0.000 0.989 179 N HN 0.107 nan 8.380 nan 0.000 0.426 180 L N 1.535 122.698 121.223 -0.100 0.000 1.970 180 L HA -0.162 4.156 4.340 -0.036 0.000 0.212 180 L C 2.330 179.040 176.870 -0.268 0.000 1.071 180 L CA 1.748 56.499 54.840 -0.148 0.000 0.751 180 L CB -0.646 41.374 42.059 -0.065 0.000 0.889 180 L HN 0.047 nan 8.230 nan 0.000 0.432 181 A N -0.757 121.874 122.820 -0.316 0.000 1.883 181 A HA -0.269 4.030 4.320 -0.036 0.000 0.217 181 A C 2.013 179.294 177.584 -0.505 0.000 1.186 181 A CA 2.120 53.798 52.037 -0.598 0.000 0.624 181 A CB -1.050 17.909 19.000 -0.069 0.000 0.822 181 A HN 0.593 nan 8.150 nan 0.000 0.444 182 D N -0.496 119.763 120.400 -0.234 0.000 2.144 182 D HA -0.073 4.546 4.640 -0.036 0.000 0.199 182 D C 2.072 178.257 176.300 -0.191 0.000 0.984 182 D CA 1.460 55.367 54.000 -0.155 0.000 0.834 182 D CB -0.688 40.100 40.800 -0.020 0.000 0.955 182 D HN 0.444 nan 8.370 nan 0.000 0.465 183 G N -0.544 108.128 108.800 -0.213 0.000 2.402 183 G HA2 -0.269 3.669 3.960 -0.036 0.000 0.216 183 G HA3 -0.269 3.669 3.960 -0.036 0.000 0.216 183 G C 1.421 176.040 174.900 -0.469 0.000 1.162 183 G CA 0.390 45.260 45.100 -0.384 0.000 0.777 183 G HN 0.245 nan 8.290 nan 0.000 0.539 184 Y N 1.160 121.238 120.300 -0.370 0.000 2.181 184 Y HA -0.052 4.480 4.550 -0.030 0.000 0.288 184 Y C 2.906 178.669 175.900 -0.229 0.000 1.146 184 Y CA 1.638 59.598 58.100 -0.233 0.000 1.164 184 Y CB -0.055 38.015 38.460 -0.651 0.000 0.982 184 Y HN 0.138 nan 8.280 nan 0.000 0.515 185 K N -1.168 119.004 120.400 -0.379 0.000 2.025 185 K HA -0.224 4.074 4.320 -0.036 0.000 0.207 185 K C 1.941 178.410 176.600 -0.219 0.000 1.049 185 K CA 1.721 57.682 56.287 -0.544 0.000 0.933 185 K CB -0.447 31.594 32.500 -0.766 0.000 0.714 185 K HN 0.434 nan 8.250 nan 0.000 0.438 186 H N 0.187 119.058 119.070 -0.331 0.000 2.319 186 H HA -0.149 4.358 4.556 -0.082 0.000 0.299 186 H C 2.212 177.338 175.328 -0.336 0.000 1.092 186 H CA 1.896 57.763 56.048 -0.302 0.000 1.302 186 H CB 0.115 29.653 29.762 -0.373 0.000 1.373 186 H HN 0.017 nan 8.280 nan 0.000 0.497 187 M N -0.214 119.206 119.600 -0.300 0.000 2.159 187 M HA -0.154 4.305 4.480 -0.036 0.000 0.263 187 M C 2.559 178.568 176.300 -0.484 0.000 1.063 187 M CA 1.634 56.693 55.300 -0.402 0.000 1.110 187 M CB -0.525 31.662 32.600 -0.687 0.000 1.374 187 M HN 0.217 nan 8.290 nan 0.000 0.411 188 S N -0.212 115.214 115.700 -0.457 0.000 2.359 188 S HA -0.149 4.299 4.470 -0.036 0.000 0.224 188 S C 1.876 176.365 174.600 -0.184 0.000 1.035 188 S CA 1.699 59.633 58.200 -0.444 0.000 1.018 188 S CB -0.445 62.844 63.200 0.148 0.000 0.876 188 S HN 0.583 nan 8.310 nan 0.000 0.448 189 L N 0.913 122.097 121.223 -0.065 0.000 2.093 189 L HA -0.010 4.308 4.340 -0.036 0.000 0.208 189 L C 2.921 179.741 176.870 -0.083 0.000 1.085 189 L CA 1.122 55.932 54.840 -0.049 0.000 0.755 189 L CB -0.654 41.373 42.059 -0.053 0.000 0.904 189 L HN 0.399 nan 8.230 nan 0.000 0.435 190 A N 0.221 122.990 122.820 -0.086 0.000 1.902 190 A HA -0.150 4.149 4.320 -0.036 0.000 0.217 190 A C 2.266 179.803 177.584 -0.078 0.000 1.181 190 A CA 1.374 53.383 52.037 -0.047 0.000 0.623 190 A CB -0.683 18.338 19.000 0.035 0.000 0.818 190 A HN 0.336 nan 8.150 nan 0.000 0.443 191 L N -0.110 121.029 121.223 -0.139 0.000 2.046 191 L HA -0.223 4.095 4.340 -0.036 0.000 0.208 191 L C 2.651 179.479 176.870 -0.070 0.000 1.077 191 L CA 1.558 56.329 54.840 -0.116 0.000 0.747 191 L CB -0.676 41.260 42.059 -0.205 0.000 0.896 191 L HN 0.562 nan 8.230 nan 0.000 0.432 192 N N 0.827 119.481 118.700 -0.078 0.000 2.104 192 N HA -0.225 4.494 4.740 -0.036 0.000 0.190 192 N C 1.943 177.436 175.510 -0.029 0.000 1.024 192 N CA 1.489 54.515 53.050 -0.040 0.000 0.853 192 N CB 0.018 38.483 38.487 -0.036 0.000 1.008 192 N HN 0.307 nan 8.380 nan 0.000 0.424 193 R N -0.095 120.383 120.500 -0.037 0.000 2.241 193 R HA -0.062 4.257 4.340 -0.036 0.000 0.224 193 R C 2.093 178.379 176.300 -0.023 0.000 1.101 193 R CA 1.514 57.596 56.100 -0.030 0.000 0.995 193 R CB -0.326 29.953 30.300 -0.036 0.000 0.870 193 R HN 0.482 nan 8.270 nan 0.000 0.463 194 T N -3.241 111.300 114.554 -0.022 0.000 2.995 194 T HA 0.010 4.338 4.350 -0.036 0.000 0.269 194 T C 1.614 176.313 174.700 -0.001 0.000 1.091 194 T CA 1.064 63.156 62.100 -0.014 0.000 1.128 194 T CB 0.102 68.964 68.868 -0.009 0.000 0.891 194 T HN 0.403 nan 8.240 nan 0.000 0.492 195 G N 1.375 110.175 108.800 0.001 0.000 2.179 195 G HA2 -0.300 3.638 3.960 -0.036 0.000 0.260 195 G HA3 -0.300 3.638 3.960 -0.036 0.000 0.260 195 G C 0.163 175.075 174.900 0.020 0.000 0.977 195 G CA 0.203 45.308 45.100 0.009 0.000 0.641 195 G HN 0.875 nan 8.290 nan 0.000 0.533 196 R N 0.996 121.513 120.500 0.029 0.000 2.297 196 R HA 0.540 4.858 4.340 -0.036 0.000 0.308 196 R C 0.081 176.415 176.300 0.058 0.000 1.029 196 R CA -0.115 56.013 56.100 0.047 0.000 0.929 196 R CB 0.466 30.804 30.300 0.064 0.000 1.046 196 R HN 0.108 nan 8.270 nan 0.000 0.461 197 S N 5.285 121.026 115.700 0.068 0.000 2.466 197 S HA 0.184 4.632 4.470 -0.036 0.000 0.286 197 S C -0.121 174.555 174.600 0.126 0.000 1.221 197 S CA 0.056 58.310 58.200 0.090 0.000 1.091 197 S CB -0.151 63.105 63.200 0.094 0.000 0.956 197 S HN 0.426 nan 8.310 nan 0.000 0.501 198 I N 3.438 124.082 120.570 0.124 0.000 2.478 198 I HA 0.238 4.386 4.170 -0.036 0.000 0.287 198 I C -0.302 175.911 176.117 0.161 0.000 1.042 198 I CA -0.902 60.490 61.300 0.152 0.000 1.067 198 I CB 1.871 39.943 38.000 0.120 0.000 1.233 198 I HN 0.209 nan 8.210 nan 0.000 0.431 199 V N 6.257 126.281 119.914 0.182 0.000 2.540 199 V HA -0.094 4.004 4.120 -0.036 0.000 0.297 199 V C -0.577 175.610 176.094 0.156 0.000 1.024 199 V CA 0.345 62.723 62.300 0.131 0.000 1.105 199 V CB 0.143 31.985 31.823 0.032 0.000 0.938 199 V HN 0.442 nan 8.190 nan 0.000 0.482 200 Y N 4.752 125.032 120.300 -0.033 0.000 2.402 200 Y HA 0.492 5.030 4.550 -0.019 0.000 0.332 200 Y C 0.266 176.122 175.900 -0.073 0.000 0.960 200 Y CA -0.724 57.371 58.100 -0.009 0.000 1.228 200 Y CB 1.502 39.998 38.460 0.059 0.000 1.120 200 Y HN 0.593 nan 8.280 nan 0.000 0.491 201 S N 6.443 121.996 115.700 -0.245 0.000 2.433 201 S HA 0.677 5.126 4.470 -0.036 0.000 0.310 201 S C -0.546 173.957 174.600 -0.162 0.000 1.097 201 S CA -0.493 57.551 58.200 -0.261 0.000 1.103 201 S CB -0.576 62.576 63.200 -0.079 0.000 0.992 201 S HN 0.803 nan 8.310 nan 0.000 0.469 202 c N 3.421 121.973 118.600 -0.080 0.000 2.493 202 c HA 0.691 5.239 4.570 -0.036 0.000 0.326 202 c C 0.591 174.736 174.090 0.092 0.000 1.200 202 c CA -0.708 55.621 56.329 0.000 0.000 1.739 202 c CB 0.841 43.241 42.510 -0.184 0.000 2.300 202 c HN 0.919 nan 8.230 nan 0.000 0.500 203 E N 0.305 120.582 120.200 0.128 0.000 2.501 203 E HA -0.006 4.323 4.350 -0.036 0.000 0.200 203 E C 0.895 177.610 176.600 0.192 0.000 1.016 203 E CA -0.191 56.334 56.400 0.208 0.000 0.921 203 E CB 0.135 30.043 29.700 0.346 0.000 1.034 203 E HN 0.891 nan 8.360 nan 0.000 0.468 204 W N 3.708 124.707 121.300 -0.501 0.000 2.289 204 W HA -0.192 4.451 4.660 -0.028 0.000 0.331 204 W C -1.129 175.283 176.519 -0.177 0.000 1.283 204 W CA 1.795 58.786 57.345 -0.590 0.000 1.252 204 W CB -1.695 27.221 29.460 -0.907 0.000 1.153 204 W HN 0.133 nan 8.180 nan 0.000 0.467 205 P HA -0.166 nan 4.420 nan 0.000 0.221 205 P C 2.049 179.362 177.300 0.021 0.000 1.150 205 P CA 1.571 64.596 63.100 -0.125 0.000 0.800 205 P CB -0.466 31.080 31.700 -0.257 0.000 0.787 206 L N -0.343 120.900 121.223 0.034 0.000 2.043 206 L HA -0.162 4.156 4.340 -0.036 0.000 0.212 206 L C 2.138 178.956 176.870 -0.087 0.000 1.075 206 L CA 1.918 56.713 54.840 -0.076 0.000 0.752 206 L CB -1.748 40.225 42.059 -0.143 0.000 0.891 206 L HN -0.139 nan 8.230 nan 0.000 0.432 207 Y N -1.171 119.177 120.300 0.080 0.000 2.578 207 Y HA 0.023 4.554 4.550 -0.032 0.000 0.297 207 Y C 2.017 177.982 175.900 0.107 0.000 1.176 207 Y CA 0.558 58.712 58.100 0.091 0.000 1.315 207 Y CB -0.398 38.117 38.460 0.091 0.000 1.031 207 Y HN 0.253 nan 8.280 nan 0.000 0.524 208 M N -2.520 117.200 119.600 0.201 0.000 2.465 208 M HA 0.020 4.478 4.480 -0.036 0.000 0.249 208 M C 0.064 176.419 176.300 0.091 0.000 1.130 208 M CA 0.019 55.401 55.300 0.138 0.000 1.067 208 M CB 0.229 32.879 32.600 0.083 0.000 1.394 208 M HN 0.243 nan 8.290 nan 0.000 0.483 209 W N 4.128 125.365 121.300 -0.104 0.000 2.181 209 W HA 0.104 4.742 4.660 -0.037 0.000 0.335 209 W C -1.808 174.532 176.519 -0.299 0.000 1.310 209 W CA -0.683 56.553 57.345 -0.182 0.000 1.226 209 W CB 0.752 30.087 29.460 -0.208 0.000 1.155 209 W HN -0.063 nan 8.180 nan 0.000 0.565 210 P HA 0.135 nan 4.420 nan 0.000 0.275 210 P C 0.653 177.432 177.300 -0.868 0.000 1.310 210 P CA 0.684 62.783 63.100 -1.668 0.000 0.904 210 P CB 0.262 30.548 31.700 -2.357 0.000 1.381 211 F N -0.472 119.319 119.950 -0.264 0.000 2.505 211 F HA 0.204 4.709 4.527 -0.037 0.000 0.289 211 F C 0.843 176.594 175.800 -0.083 0.000 1.101 211 F CA -0.298 57.614 58.000 -0.147 0.000 1.446 211 F CB -0.087 38.855 39.000 -0.098 0.000 1.123 211 F HN -0.202 nan 8.300 nan 0.000 0.564 212 Q N 2.370 122.222 119.800 0.088 0.000 2.296 212 Q HA 0.156 4.474 4.340 -0.036 0.000 0.257 212 Q C -0.454 175.550 176.000 0.007 0.000 0.942 212 Q CA -0.392 55.446 55.803 0.057 0.000 0.939 212 Q CB 0.794 29.573 28.738 0.069 0.000 1.198 212 Q HN 0.081 nan 8.270 nan 0.000 0.429 213 K N 3.353 123.754 120.400 0.002 0.000 2.312 213 K HA 0.355 4.653 4.320 -0.036 0.000 0.287 213 K C -2.417 174.114 176.600 -0.114 0.000 1.062 213 K CA -1.794 54.482 56.287 -0.018 0.000 0.934 213 K CB 0.181 32.690 32.500 0.014 0.000 1.027 213 K HN 0.277 nan 8.250 nan 0.000 0.478 214 P HA 0.014 nan 4.420 nan 0.000 0.271 214 P C -0.464 176.476 177.300 -0.601 0.000 1.216 214 P CA -0.303 62.454 63.100 -0.572 0.000 0.776 214 P CB 0.382 31.455 31.700 -1.045 0.000 0.881 215 N N 2.218 120.591 118.700 -0.545 0.000 2.482 215 N HA 0.040 4.759 4.740 -0.036 0.000 0.242 215 N C 0.182 175.344 175.510 -0.581 0.000 1.100 215 N CA 0.057 52.864 53.050 -0.404 0.000 0.946 215 N CB -0.143 38.197 38.487 -0.245 0.000 1.227 215 N HN 0.291 nan 8.380 nan 0.000 0.508 216 Y N 1.544 121.612 120.300 -0.387 0.000 2.373 216 Y HA -0.084 4.444 4.550 -0.036 0.000 0.293 216 Y C 2.266 177.893 175.900 -0.455 0.000 1.129 216 Y CA 0.956 58.737 58.100 -0.532 0.000 1.226 216 Y CB -0.098 38.115 38.460 -0.413 0.000 1.000 216 Y HN 0.424 nan 8.280 nan 0.000 0.549 217 T N -0.310 114.153 114.554 -0.152 0.000 2.684 217 T HA -0.260 4.068 4.350 -0.036 0.000 0.267 217 T C 1.785 176.387 174.700 -0.162 0.000 1.036 217 T CA 1.787 63.809 62.100 -0.129 0.000 1.148 217 T CB -0.209 68.613 68.868 -0.078 0.000 0.863 217 T HN 0.448 nan 8.240 nan 0.000 0.436 218 E N 0.386 120.471 120.200 -0.191 0.000 2.047 218 E HA -0.080 4.248 4.350 -0.036 0.000 0.191 218 E C 2.221 178.718 176.600 -0.171 0.000 0.987 218 E CA 0.833 57.168 56.400 -0.108 0.000 0.799 218 E CB -0.187 29.461 29.700 -0.087 0.000 0.752 218 E HN 0.477 nan 8.360 nan 0.000 0.449 219 I N 0.759 120.959 120.570 -0.616 0.000 2.208 219 I HA -0.283 3.865 4.170 -0.036 0.000 0.245 219 I C 2.866 178.747 176.117 -0.394 0.000 1.097 219 I CA 1.147 61.968 61.300 -0.798 0.000 1.363 219 I CB -0.305 36.922 38.000 -1.289 0.000 1.051 219 I HN 0.101 nan 8.210 nan 0.000 0.413 220 R N 0.873 121.079 120.500 -0.489 0.000 2.120 220 R HA -0.205 4.113 4.340 -0.036 0.000 0.234 220 R C 2.220 178.514 176.300 -0.011 0.000 1.123 220 R CA 1.451 57.429 56.100 -0.204 0.000 0.975 220 R CB -0.117 30.093 30.300 -0.150 0.000 0.866 220 R HN 0.454 nan 8.270 nan 0.000 0.446 221 Q N -1.160 118.594 119.800 -0.077 0.000 2.226 221 Q HA -0.188 4.130 4.340 -0.036 0.000 0.204 221 Q C 0.929 176.805 176.000 -0.207 0.000 0.975 221 Q CA 1.591 57.288 55.803 -0.177 0.000 0.866 221 Q CB 0.110 28.658 28.738 -0.316 0.000 0.915 221 Q HN 0.486 nan 8.270 nan 0.000 0.440 222 Y N -2.171 118.226 120.300 0.161 0.000 2.462 222 Y HA 0.165 4.691 4.550 -0.041 0.000 0.253 222 Y C 0.534 176.691 175.900 0.428 0.000 1.095 222 Y CA -0.449 57.826 58.100 0.291 0.000 1.283 222 Y CB 1.016 39.731 38.460 0.425 0.000 1.138 222 Y HN -0.012 nan 8.280 nan 0.000 0.522 223 c N -0.116 118.775 118.600 0.484 0.000 2.634 223 c HA 0.244 4.792 4.570 -0.036 0.000 0.313 223 c C 1.167 175.492 174.090 0.392 0.000 1.198 223 c CA -0.963 55.634 56.329 0.447 0.000 1.605 223 c CB 1.333 44.080 42.510 0.394 0.000 2.196 223 c HN 0.448 nan 8.230 nan 0.000 0.486 224 N N -0.254 118.572 118.700 0.211 0.000 2.333 224 N HA 0.036 4.755 4.740 -0.036 0.000 0.178 224 N C -0.234 175.309 175.510 0.055 0.000 1.018 224 N CA 0.863 53.978 53.050 0.109 0.000 0.882 224 N CB 0.121 38.630 38.487 0.037 0.000 0.984 224 N HN 0.885 nan 8.380 nan 0.000 0.434 225 H N -2.803 116.326 119.070 0.099 0.000 3.017 225 H HA 0.523 5.060 4.556 -0.032 0.000 0.346 225 H C -1.828 173.532 175.328 0.053 0.000 1.286 225 H CA -1.475 54.461 56.048 -0.187 0.000 1.120 225 H CB 0.356 30.050 29.762 -0.113 0.000 1.860 225 H HN 0.113 nan 8.280 nan 0.000 0.542 226 W N -0.130 121.294 121.300 0.206 0.000 3.259 226 W HA 0.628 5.264 4.660 -0.040 0.000 0.331 226 W C -1.266 175.293 176.519 0.066 0.000 1.144 226 W CA -1.235 56.160 57.345 0.083 0.000 1.227 226 W CB 1.217 30.694 29.460 0.027 0.000 1.371 226 W HN 0.382 nan 8.180 nan 0.000 0.491 227 R N 2.953 123.583 120.500 0.216 0.000 2.298 227 R HA 0.172 4.491 4.340 -0.036 0.000 0.310 227 R C 0.358 176.676 176.300 0.031 0.000 1.068 227 R CA -0.144 56.014 56.100 0.096 0.000 0.957 227 R CB 0.888 31.241 30.300 0.088 0.000 1.003 227 R HN 0.679 nan 8.270 nan 0.000 0.454 228 N N 1.760 120.362 118.700 -0.164 0.000 2.415 228 N HA 0.087 4.806 4.740 -0.036 0.000 0.174 228 N C -0.132 174.927 175.510 -0.751 0.000 1.048 228 N CA 0.734 53.471 53.050 -0.522 0.000 0.895 228 N CB 0.455 38.340 38.487 -1.003 0.000 1.036 228 N HN 0.326 nan 8.380 nan 0.000 0.449 229 F N 0.138 120.014 119.950 -0.124 0.000 2.640 229 F HA 0.623 5.129 4.527 -0.034 0.000 0.324 229 F C 0.418 176.039 175.800 -0.299 0.000 1.077 229 F CA -1.554 56.249 58.000 -0.328 0.000 0.965 229 F CB 0.948 39.794 39.000 -0.256 0.000 1.351 229 F HN -0.239 nan 8.300 nan 0.000 0.487 230 A N 0.399 123.103 122.820 -0.195 0.000 2.492 230 A HA 0.144 4.443 4.320 -0.036 0.000 0.236 230 A C -0.546 177.006 177.584 -0.053 0.000 1.078 230 A CA -0.441 51.479 52.037 -0.194 0.000 0.773 230 A CB -0.152 18.682 19.000 -0.276 0.000 1.023 230 A HN 0.664 nan 8.150 nan 0.000 0.504 231 D N 0.315 120.700 120.400 -0.025 0.000 2.533 231 D HA 0.100 4.719 4.640 -0.036 0.000 0.236 231 D C 0.396 176.740 176.300 0.074 0.000 1.137 231 D CA 0.582 54.615 54.000 0.055 0.000 0.867 231 D CB 0.243 41.100 40.800 0.095 0.000 1.170 231 D HN 0.472 nan 8.370 nan 0.000 0.474 232 I N 1.812 122.453 120.570 0.117 0.000 2.938 232 I HA 0.004 4.153 4.170 -0.036 0.000 0.285 232 I C 0.440 176.610 176.117 0.088 0.000 1.182 232 I CA 0.136 61.502 61.300 0.111 0.000 1.388 232 I CB 0.535 38.624 38.000 0.147 0.000 1.390 232 I HN 0.455 nan 8.210 nan 0.000 0.600 233 D N 3.613 124.047 120.400 0.056 0.000 2.781 233 D HA 0.176 4.794 4.640 -0.036 0.000 0.295 233 D C -0.978 175.337 176.300 0.024 0.000 1.143 233 D CA -0.515 53.508 54.000 0.039 0.000 1.076 233 D CB 0.293 41.114 40.800 0.035 0.000 1.444 233 D HN 0.277 nan 8.370 nan 0.000 0.567 234 D N -0.412 120.003 120.400 0.024 0.000 2.845 234 D HA 0.282 4.900 4.640 -0.036 0.000 0.235 234 D C -0.858 175.474 176.300 0.055 0.000 1.158 234 D CA 0.073 54.094 54.000 0.035 0.000 0.990 234 D CB -0.833 40.006 40.800 0.065 0.000 1.094 234 D HN 0.461 nan 8.370 nan 0.000 0.486 235 S N 0.028 115.764 115.700 0.059 0.000 2.537 235 S HA 0.168 4.616 4.470 -0.036 0.000 0.270 235 S C 0.658 175.344 174.600 0.145 0.000 1.142 235 S CA -1.052 57.205 58.200 0.095 0.000 0.870 235 S CB 0.631 63.870 63.200 0.065 0.000 1.112 235 S HN 0.373 nan 8.310 nan 0.000 0.466 236 W N 3.192 124.479 121.300 -0.022 0.000 2.388 236 W HA -0.068 4.570 4.660 -0.036 0.000 0.294 236 W C 1.531 178.045 176.519 -0.009 0.000 1.212 236 W CA 1.368 58.697 57.345 -0.028 0.000 1.271 236 W CB -0.101 29.341 29.460 -0.029 0.000 1.126 236 W HN 0.934 nan 8.180 nan 0.000 0.535 237 K N 0.842 121.185 120.400 -0.096 0.000 2.074 237 K HA -0.245 4.054 4.320 -0.036 0.000 0.209 237 K C 2.368 178.851 176.600 -0.195 0.000 1.048 237 K CA 2.381 58.542 56.287 -0.210 0.000 0.926 237 K CB -0.391 32.068 32.500 -0.068 0.000 0.713 237 K HN 0.193 nan 8.250 nan 0.000 0.444 238 S N 0.406 116.051 115.700 -0.091 0.000 2.387 238 S HA -0.106 4.342 4.470 -0.036 0.000 0.226 238 S C 2.032 176.605 174.600 -0.045 0.000 1.026 238 S CA 0.900 59.071 58.200 -0.047 0.000 0.972 238 S CB -0.456 62.747 63.200 0.005 0.000 0.814 238 S HN 0.307 nan 8.310 nan 0.000 0.477 239 I N 1.755 122.278 120.570 -0.078 0.000 2.179 239 I HA -0.173 3.975 4.170 -0.036 0.000 0.242 239 I C 2.793 178.795 176.117 -0.191 0.000 1.088 239 I CA 1.421 62.696 61.300 -0.041 0.000 1.357 239 I CB -0.295 37.707 38.000 0.004 0.000 1.051 239 I HN 0.284 nan 8.210 nan 0.000 0.409 240 K N 0.115 120.183 120.400 -0.554 0.000 2.063 240 K HA -0.211 4.088 4.320 -0.036 0.000 0.208 240 K C 2.369 178.827 176.600 -0.238 0.000 1.048 240 K CA 1.835 57.795 56.287 -0.545 0.000 0.928 240 K CB -0.305 31.734 32.500 -0.768 0.000 0.713 240 K HN 0.187 nan 8.250 nan 0.000 0.442 241 S N 0.994 116.593 115.700 -0.168 0.000 2.368 241 S HA -0.104 4.344 4.470 -0.036 0.000 0.225 241 S C 1.952 176.574 174.600 0.036 0.000 1.030 241 S CA 0.929 59.109 58.200 -0.032 0.000 0.999 241 S CB -0.175 63.025 63.200 -0.000 0.000 0.844 241 S HN 0.190 nan 8.310 nan 0.000 0.459 242 I N 1.230 121.810 120.570 0.016 0.000 2.179 242 I HA -0.182 3.966 4.170 -0.036 0.000 0.242 242 I C 2.229 178.361 176.117 0.025 0.000 1.088 242 I CA 1.116 62.435 61.300 0.032 0.000 1.357 242 I CB -0.344 37.755 38.000 0.166 0.000 1.051 242 I HN 0.308 nan 8.210 nan 0.000 0.409 243 L N 0.163 121.413 121.223 0.045 0.000 2.046 243 L HA -0.237 4.082 4.340 -0.036 0.000 0.208 243 L C 2.142 179.126 176.870 0.191 0.000 1.077 243 L CA 1.289 56.196 54.840 0.113 0.000 0.747 243 L CB -0.711 41.366 42.059 0.030 0.000 0.896 243 L HN 0.267 nan 8.230 nan 0.000 0.432 244 D N -0.884 119.533 120.400 0.030 0.000 2.144 244 D HA -0.180 4.438 4.640 -0.036 0.000 0.200 244 D C 1.961 178.154 176.300 -0.179 0.000 0.978 244 D CA 1.186 55.142 54.000 -0.073 0.000 0.833 244 D CB -0.196 40.476 40.800 -0.212 0.000 0.961 244 D HN 0.346 nan 8.370 nan 0.000 0.470 245 W N 1.171 122.325 121.300 -0.243 0.000 2.436 245 W HA -0.089 4.551 4.660 -0.035 0.000 0.284 245 W C 2.491 178.838 176.519 -0.288 0.000 1.225 245 W CA 1.054 58.124 57.345 -0.457 0.000 1.271 245 W CB -0.403 28.374 29.460 -1.138 0.000 1.114 245 W HN -0.103 nan 8.180 nan 0.000 0.559 246 T N -0.427 114.173 114.554 0.077 0.000 2.701 246 T HA -0.233 4.095 4.350 -0.036 0.000 0.263 246 T C 2.015 176.883 174.700 0.280 0.000 1.040 246 T CA 2.126 64.442 62.100 0.360 0.000 1.147 246 T CB -0.835 68.265 68.868 0.386 0.000 0.865 246 T HN 0.213 nan 8.240 nan 0.000 0.426 247 S N 1.394 117.219 115.700 0.209 0.000 2.383 247 S HA -0.087 4.362 4.470 -0.036 0.000 0.227 247 S C 1.863 176.483 174.600 0.033 0.000 1.026 247 S CA 0.723 58.920 58.200 -0.005 0.000 0.981 247 S CB -0.981 62.146 63.200 -0.121 0.000 0.818 247 S HN 0.427 nan 8.310 nan 0.000 0.472 248 F N 3.220 123.135 119.950 -0.058 0.000 2.171 248 F HA 0.050 4.555 4.527 -0.037 0.000 0.300 248 F C 1.718 177.546 175.800 0.046 0.000 1.090 248 F CA 1.361 59.318 58.000 -0.072 0.000 1.293 248 F CB -0.234 38.629 39.000 -0.228 0.000 1.013 248 F HN 0.203 nan 8.300 nan 0.000 0.486 249 N N 0.519 119.375 118.700 0.260 0.000 2.235 249 N HA -0.026 4.693 4.740 -0.036 0.000 0.209 249 N C 1.576 177.165 175.510 0.132 0.000 1.122 249 N CA 0.463 53.664 53.050 0.251 0.000 0.845 249 N CB -0.022 38.808 38.487 0.570 0.000 1.004 249 N HN 0.624 nan 8.380 nan 0.000 0.499 250 Q N 0.590 120.423 119.800 0.055 0.000 2.170 250 Q HA -0.158 4.161 4.340 -0.036 0.000 0.203 250 Q C 1.441 177.429 176.000 -0.020 0.000 0.976 250 Q CA 1.337 57.157 55.803 0.029 0.000 0.858 250 Q CB -0.119 28.607 28.738 -0.020 0.000 0.907 250 Q HN 0.078 nan 8.270 nan 0.000 0.433 251 E N 1.157 121.321 120.200 -0.059 0.000 2.110 251 E HA -0.146 4.183 4.350 -0.036 0.000 0.193 251 E C 1.974 178.547 176.600 -0.045 0.000 0.988 251 E CA 1.355 57.713 56.400 -0.070 0.000 0.804 251 E CB 0.117 29.764 29.700 -0.089 0.000 0.745 251 E HN 0.414 nan 8.360 nan 0.000 0.458 252 R N -0.344 120.144 120.500 -0.021 0.000 2.090 252 R HA 0.022 4.340 4.340 -0.036 0.000 0.228 252 R C 2.405 178.628 176.300 -0.128 0.000 1.110 252 R CA 1.595 57.685 56.100 -0.016 0.000 0.973 252 R CB -0.218 30.123 30.300 0.069 0.000 0.869 252 R HN 0.433 nan 8.270 nan 0.000 0.440 253 I N -4.069 116.421 120.570 -0.132 0.000 4.032 253 I HA 0.105 4.254 4.170 -0.036 0.000 0.313 253 I C 1.689 177.754 176.117 -0.086 0.000 1.272 253 I CA 0.106 61.253 61.300 -0.255 0.000 1.307 253 I CB 0.100 37.966 38.000 -0.223 0.000 1.155 253 I HN -0.242 nan 8.210 nan 0.000 0.431 254 V N 2.418 122.328 119.914 -0.007 0.000 2.261 254 V HA -0.240 3.859 4.120 -0.036 0.000 0.246 254 V C 2.057 178.179 176.094 0.047 0.000 1.047 254 V CA 2.482 64.816 62.300 0.056 0.000 1.015 254 V CB -0.738 31.141 31.823 0.092 0.000 0.642 254 V HN 0.433 nan 8.190 nan 0.000 0.446 255 D N -0.730 119.675 120.400 0.009 0.000 2.312 255 D HA -0.080 4.539 4.640 -0.036 0.000 0.211 255 D C 1.903 178.206 176.300 0.005 0.000 0.964 255 D CA 0.762 54.767 54.000 0.008 0.000 0.877 255 D CB 0.062 40.856 40.800 -0.011 0.000 0.924 255 D HN 0.322 nan 8.370 nan 0.000 0.515 256 V N 0.312 120.224 119.914 -0.002 0.000 2.871 256 V HA 0.087 4.185 4.120 -0.036 0.000 0.256 256 V C 0.877 177.029 176.094 0.097 0.000 1.082 256 V CA 0.586 62.900 62.300 0.023 0.000 1.105 256 V CB -0.288 31.520 31.823 -0.024 0.000 0.713 256 V HN 0.115 nan 8.190 nan 0.000 0.473 257 A N -0.588 122.285 122.820 0.088 0.000 2.371 257 A HA 0.695 4.993 4.320 -0.036 0.000 0.257 257 A C 0.466 177.958 177.584 -0.154 0.000 1.089 257 A CA 0.587 52.631 52.037 0.011 0.000 0.794 257 A CB 0.299 19.361 19.000 0.104 0.000 1.029 257 A HN 0.957 nan 8.150 nan 0.000 0.488 258 G N 0.209 108.656 108.800 -0.588 0.000 2.313 258 G HA2 0.473 4.411 3.960 -0.036 0.000 0.296 258 G HA3 0.473 4.411 3.960 -0.036 0.000 0.296 258 G C -3.514 170.657 174.900 -1.215 0.000 1.356 258 G CA -0.797 43.910 45.100 -0.656 0.000 0.833 258 G HN 0.477 nan 8.290 nan 0.000 0.552 259 P HA 0.271 nan 4.420 nan 0.000 0.258 259 P C 1.075 178.195 177.300 -0.299 0.000 1.172 259 P CA 2.374 65.334 63.100 -0.234 0.000 0.762 259 P CB 0.643 32.346 31.700 0.006 0.000 0.764 260 G N 2.422 111.085 108.800 -0.228 0.000 2.217 260 G HA2 -0.086 3.853 3.960 -0.036 0.000 0.246 260 G HA3 -0.086 3.853 3.960 -0.036 0.000 0.246 260 G C 0.337 175.110 174.900 -0.211 0.000 0.990 260 G CA -0.275 44.757 45.100 -0.114 0.000 0.627 260 G HN 0.938 nan 8.290 nan 0.000 0.522 261 G N -0.752 107.654 108.800 -0.658 0.000 2.513 261 G HA2 0.517 4.455 3.960 -0.036 0.000 0.282 261 G HA3 0.517 4.455 3.960 -0.036 0.000 0.282 261 G C -0.836 173.483 174.900 -0.968 0.000 1.397 261 G CA -0.440 44.393 45.100 -0.445 0.000 1.291 261 G HN 0.486 nan 8.290 nan 0.000 0.596 262 W N 1.204 122.090 121.300 -0.690 0.000 2.761 262 W HA 0.478 5.116 4.660 -0.038 0.000 0.340 262 W C 0.106 175.884 176.519 -1.235 0.000 1.072 262 W CA -1.147 55.793 57.345 -0.675 0.000 1.215 262 W CB 1.561 30.802 29.460 -0.365 0.000 1.420 262 W HN 0.246 nan 8.180 nan 0.000 0.519 263 N N 2.225 120.627 118.700 -0.497 0.000 2.497 263 N HA -0.006 4.712 4.740 -0.036 0.000 0.268 263 N C -1.065 174.272 175.510 -0.288 0.000 1.171 263 N CA 0.326 53.108 53.050 -0.446 0.000 0.948 263 N CB 0.876 39.311 38.487 -0.087 0.000 1.069 263 N HN 0.391 nan 8.380 nan 0.000 0.460 264 D N 2.345 122.603 120.400 -0.236 0.000 2.427 264 D HA 0.240 4.858 4.640 -0.036 0.000 0.226 264 D C -1.934 174.339 176.300 -0.046 0.000 1.076 264 D CA -2.026 51.912 54.000 -0.104 0.000 0.849 264 D CB 1.379 42.186 40.800 0.012 0.000 1.052 264 D HN 0.264 nan 8.370 nan 0.000 0.515 265 P HA 0.175 nan 4.420 nan 0.000 0.257 265 P C -0.412 177.005 177.300 0.194 0.000 1.325 265 P CA -0.089 62.974 63.100 -0.061 0.000 0.850 265 P CB 0.365 31.736 31.700 -0.548 0.000 1.324 266 D N -1.045 119.497 120.400 0.237 0.000 7.802 266 D HA -0.126 4.493 4.640 -0.036 0.000 0.328 266 D C -0.171 176.402 176.300 0.454 0.000 2.652 266 D CA 0.150 54.334 54.000 0.306 0.000 1.867 266 D CB -0.922 40.025 40.800 0.245 0.000 1.152 266 D HN -0.088 nan 8.370 nan 0.000 1.176 267 M N 0.517 120.292 119.600 0.292 0.000 2.252 267 M HA 0.169 4.627 4.480 -0.036 0.000 0.333 267 M C 0.275 176.608 176.300 0.055 0.000 1.111 267 M CA 0.132 55.556 55.300 0.207 0.000 1.140 267 M CB 0.218 32.876 32.600 0.098 0.000 1.538 267 M HN 0.200 nan 8.290 nan 0.000 0.448 268 L N 2.835 124.029 121.223 -0.048 0.000 2.410 268 L HA 0.089 4.407 4.340 -0.036 0.000 0.273 268 L C 0.785 177.544 176.870 -0.184 0.000 1.144 268 L CA -0.477 54.206 54.840 -0.261 0.000 0.863 268 L CB 0.351 42.299 42.059 -0.185 0.000 1.140 268 L HN 0.672 nan 8.230 nan 0.000 0.463 269 V N 1.114 120.896 119.914 -0.220 0.000 3.176 269 V HA 0.292 4.390 4.120 -0.036 0.000 0.332 269 V C 0.684 176.692 176.094 -0.144 0.000 1.414 269 V CA -0.386 61.824 62.300 -0.150 0.000 1.133 269 V CB -0.422 31.337 31.823 -0.107 0.000 1.088 269 V HN 0.514 nan 8.190 nan 0.000 0.473 270 I N 2.927 123.401 120.570 -0.159 0.000 2.710 270 I HA 0.458 4.606 4.170 -0.036 0.000 0.286 270 I C 1.534 177.604 176.117 -0.079 0.000 1.181 270 I CA 1.814 63.045 61.300 -0.116 0.000 1.430 270 I CB 0.407 38.342 38.000 -0.109 0.000 1.367 270 I HN 0.517 nan 8.210 nan 0.000 0.577 271 G N 3.563 112.325 108.800 -0.064 0.000 2.159 271 G HA2 -0.218 3.720 3.960 -0.036 0.000 0.227 271 G HA3 -0.218 3.720 3.960 -0.036 0.000 0.227 271 G C 0.334 175.098 174.900 -0.227 0.000 0.986 271 G CA -0.204 44.851 45.100 -0.075 0.000 0.651 271 G HN 0.589 nan 8.290 nan 0.000 0.523 272 N N -0.638 117.891 118.700 -0.285 0.000 2.616 272 N HA 0.651 5.369 4.740 -0.036 0.000 0.278 272 N C 0.978 176.082 175.510 -0.675 0.000 1.309 272 N CA 0.411 53.118 53.050 -0.572 0.000 0.806 272 N CB -0.158 38.163 38.487 -0.276 0.000 1.157 272 N HN 0.089 nan 8.380 nan 0.000 0.401 273 F N -0.915 119.013 119.950 -0.036 0.000 2.778 273 F HA 0.394 4.899 4.527 -0.037 0.000 0.314 273 F C 1.927 177.718 175.800 -0.015 0.000 1.073 273 F CA -0.255 57.728 58.000 -0.028 0.000 1.218 273 F CB 0.151 39.124 39.000 -0.045 0.000 1.037 273 F HN 0.399 nan 8.300 nan 0.000 0.594 274 G N 0.457 109.342 108.800 0.142 0.000 3.126 274 G HA2 0.329 4.267 3.960 -0.036 0.000 0.224 274 G HA3 0.329 4.267 3.960 -0.036 0.000 0.224 274 G C 0.242 175.184 174.900 0.069 0.000 1.142 274 G CA 0.081 45.243 45.100 0.103 0.000 0.759 274 G HN 0.048 nan 8.290 nan 0.000 0.550 275 L N 1.983 123.227 121.223 0.035 0.000 2.322 275 L HA 0.428 4.747 4.340 -0.036 0.000 0.281 275 L C 0.658 177.519 176.870 -0.014 0.000 1.014 275 L CA -0.878 53.964 54.840 0.003 0.000 0.815 275 L CB 2.069 44.112 42.059 -0.026 0.000 1.247 275 L HN 0.140 nan 8.230 nan 0.000 0.421 276 S N 1.569 117.235 115.700 -0.057 0.000 2.596 276 S HA 0.004 4.452 4.470 -0.036 0.000 0.260 276 S C 0.991 175.587 174.600 -0.007 0.000 1.336 276 S CA -0.505 57.676 58.200 -0.032 0.000 0.993 276 S CB 0.727 63.871 63.200 -0.094 0.000 0.923 276 S HN 0.885 nan 8.310 nan 0.000 0.567 277 W N 2.138 123.375 121.300 -0.105 0.000 2.338 277 W HA -0.209 4.430 4.660 -0.036 0.000 0.304 277 W C 1.444 177.893 176.519 -0.116 0.000 1.212 277 W CA 1.810 59.099 57.345 -0.094 0.000 1.264 277 W CB -0.631 28.787 29.460 -0.071 0.000 1.142 277 W HN 0.744 nan 8.180 nan 0.000 0.512 278 N N 0.612 119.167 118.700 -0.241 0.000 2.166 278 N HA -0.216 4.502 4.740 -0.036 0.000 0.186 278 N C 1.655 176.890 175.510 -0.458 0.000 1.019 278 N CA 1.875 54.705 53.050 -0.366 0.000 0.856 278 N CB -0.721 37.624 38.487 -0.237 0.000 0.993 278 N HN 0.467 nan 8.380 nan 0.000 0.426 279 Q N 0.827 120.347 119.800 -0.466 0.000 2.119 279 Q HA -0.051 4.268 4.340 -0.036 0.000 0.201 279 Q C 2.036 177.865 176.000 -0.285 0.000 0.972 279 Q CA 0.948 56.475 55.803 -0.461 0.000 0.847 279 Q CB -0.012 28.468 28.738 -0.430 0.000 0.903 279 Q HN 0.453 nan 8.270 nan 0.000 0.433 280 Q N -0.227 119.364 119.800 -0.349 0.000 2.084 280 Q HA -0.140 4.178 4.340 -0.036 0.000 0.202 280 Q C 2.227 177.943 176.000 -0.474 0.000 0.978 280 Q CA 1.444 57.019 55.803 -0.380 0.000 0.844 280 Q CB -0.037 28.467 28.738 -0.389 0.000 0.898 280 Q HN 0.217 nan 8.270 nan 0.000 0.426 281 V N 0.607 120.119 119.914 -0.669 0.000 2.332 281 V HA -0.282 3.817 4.120 -0.036 0.000 0.248 281 V C 2.196 178.113 176.094 -0.295 0.000 1.055 281 V CA 2.199 64.174 62.300 -0.543 0.000 1.038 281 V CB -0.807 30.652 31.823 -0.605 0.000 0.651 281 V HN 0.452 nan 8.190 nan 0.000 0.450 282 T N -0.870 113.536 114.554 -0.247 0.000 2.684 282 T HA -0.301 4.027 4.350 -0.036 0.000 0.267 282 T C 1.904 176.563 174.700 -0.067 0.000 1.036 282 T CA 2.002 64.037 62.100 -0.108 0.000 1.148 282 T CB -0.234 68.630 68.868 -0.005 0.000 0.863 282 T HN 0.544 nan 8.240 nan 0.000 0.436 283 Q N -0.143 119.577 119.800 -0.134 0.000 2.050 283 Q HA -0.143 4.175 4.340 -0.036 0.000 0.202 283 Q C 2.330 178.206 176.000 -0.207 0.000 0.980 283 Q CA 1.492 57.130 55.803 -0.276 0.000 0.840 283 Q CB -0.188 28.222 28.738 -0.547 0.000 0.898 283 Q HN 0.351 nan 8.270 nan 0.000 0.424 284 M N 0.230 119.714 119.600 -0.195 0.000 2.086 284 M HA -0.117 4.341 4.480 -0.036 0.000 0.261 284 M C 1.921 178.217 176.300 -0.008 0.000 1.067 284 M CA 1.964 57.206 55.300 -0.096 0.000 1.116 284 M CB -0.527 32.008 32.600 -0.108 0.000 1.348 284 M HN 0.282 nan 8.290 nan 0.000 0.407 285 A N -0.194 122.602 122.820 -0.041 0.000 1.877 285 A HA -0.121 4.177 4.320 -0.036 0.000 0.216 285 A C 2.059 179.642 177.584 -0.001 0.000 1.186 285 A CA 1.549 53.570 52.037 -0.026 0.000 0.620 285 A CB -0.937 18.027 19.000 -0.060 0.000 0.822 285 A HN 0.509 nan 8.150 nan 0.000 0.443 286 L N -1.916 119.319 121.223 0.019 0.000 2.179 286 L HA -0.078 4.241 4.340 -0.036 0.000 0.208 286 L C 2.351 179.285 176.870 0.107 0.000 1.096 286 L CA 0.969 55.785 54.840 -0.041 0.000 0.779 286 L CB -1.267 40.692 42.059 -0.167 0.000 0.922 286 L HN 0.661 nan 8.230 nan 0.000 0.443 287 W N -0.001 121.222 121.300 -0.129 0.000 2.425 287 W HA -0.152 4.486 4.660 -0.037 0.000 0.277 287 W C 2.347 178.807 176.519 -0.097 0.000 1.231 287 W CA 0.732 58.022 57.345 -0.092 0.000 1.248 287 W CB 0.131 29.549 29.460 -0.070 0.000 1.117 287 W HN 0.181 nan 8.180 nan 0.000 0.568 288 A N 0.301 123.189 122.820 0.112 0.000 1.872 288 A HA -0.159 4.139 4.320 -0.036 0.000 0.214 288 A C 1.777 179.357 177.584 -0.008 0.000 1.187 288 A CA 1.110 53.157 52.037 0.016 0.000 0.614 288 A CB -0.888 18.119 19.000 0.013 0.000 0.826 288 A HN 0.049 nan 8.150 nan 0.000 0.442 289 I N -0.197 120.379 120.570 0.009 0.000 2.208 289 I HA -0.247 3.902 4.170 -0.036 0.000 0.245 289 I C 2.263 178.412 176.117 0.053 0.000 1.097 289 I CA 1.649 62.971 61.300 0.037 0.000 1.363 289 I CB -1.022 37.012 38.000 0.058 0.000 1.051 289 I HN 0.376 nan 8.210 nan 0.000 0.413 290 M N -0.030 119.571 119.600 0.002 0.000 2.618 290 M HA 0.142 4.601 4.480 -0.036 0.000 0.240 290 M C 0.982 177.257 176.300 -0.042 0.000 1.123 290 M CA 0.352 55.650 55.300 -0.003 0.000 1.060 290 M CB -0.071 32.445 32.600 -0.140 0.000 1.535 290 M HN 0.290 nan 8.290 nan 0.000 0.507 291 A N 1.111 123.882 122.820 -0.081 0.000 2.687 291 A HA -0.106 4.193 4.320 -0.036 0.000 0.299 291 A C 0.476 177.877 177.584 -0.306 0.000 1.497 291 A CA 0.579 52.498 52.037 -0.197 0.000 0.751 291 A CB -2.110 16.870 19.000 -0.033 0.000 1.048 291 A HN 0.649 nan 8.150 nan 0.000 0.464 292 A N 0.066 122.716 122.820 -0.284 0.000 2.354 292 A HA 0.668 4.967 4.320 -0.036 0.000 0.269 292 A C -1.746 175.633 177.584 -0.342 0.000 1.109 292 A CA -1.374 50.476 52.037 -0.312 0.000 0.800 292 A CB 0.073 18.823 19.000 -0.417 0.000 1.045 292 A HN 0.393 nan 8.150 nan 0.000 0.489 293 P HA 0.139 nan 4.420 nan 0.000 0.266 293 P C -0.895 176.271 177.300 -0.223 0.000 1.195 293 P CA 0.419 63.252 63.100 -0.446 0.000 0.768 293 P CB 0.284 31.688 31.700 -0.494 0.000 0.838 294 L N 3.909 124.926 121.223 -0.344 0.000 2.335 294 L HA 0.392 4.710 4.340 -0.036 0.000 0.268 294 L C -0.398 176.386 176.870 -0.144 0.000 1.037 294 L CA -0.254 54.535 54.840 -0.086 0.000 0.895 294 L CB -0.294 41.745 42.059 -0.032 0.000 1.266 294 L HN 0.300 nan 8.230 nan 0.000 0.439 295 F N 2.549 122.595 119.950 0.160 0.000 2.332 295 F HA 0.435 4.940 4.527 -0.035 0.000 0.368 295 F C 0.651 176.471 175.800 0.033 0.000 1.110 295 F CA -0.586 57.493 58.000 0.131 0.000 1.087 295 F CB 1.255 40.307 39.000 0.086 0.000 1.235 295 F HN 0.332 nan 8.300 nan 0.000 0.470 296 M N 2.304 121.988 119.600 0.140 0.000 2.245 296 M HA 0.125 4.584 4.480 -0.036 0.000 0.344 296 M C 0.292 176.410 176.300 -0.304 0.000 1.170 296 M CA 0.388 55.641 55.300 -0.079 0.000 1.135 296 M CB 0.791 33.289 32.600 -0.171 0.000 1.574 296 M HN 0.428 nan 8.290 nan 0.000 0.452 297 S N 3.372 118.895 115.700 -0.295 0.000 2.718 297 S HA 0.564 5.012 4.470 -0.036 0.000 0.294 297 S C -1.222 173.246 174.600 -0.220 0.000 1.157 297 S CA -0.784 57.154 58.200 -0.437 0.000 1.121 297 S CB 0.051 63.084 63.200 -0.278 0.000 1.015 297 S HN 0.862 nan 8.310 nan 0.000 0.479 298 N N 1.897 120.568 118.700 -0.048 0.000 3.277 298 N HA 0.364 5.083 4.740 -0.036 0.000 0.278 298 N C -2.135 173.609 175.510 0.391 0.000 1.544 298 N CA -0.799 52.298 53.050 0.078 0.000 0.869 298 N CB 0.478 38.968 38.487 0.004 0.000 1.584 298 N HN 0.204 nan 8.380 nan 0.000 0.564 299 D N 0.270 120.803 120.400 0.222 0.000 2.443 299 D HA 0.315 4.933 4.640 -0.036 0.000 0.221 299 D C 0.673 177.063 176.300 0.151 0.000 1.097 299 D CA -0.419 53.782 54.000 0.334 0.000 0.865 299 D CB 0.560 41.551 40.800 0.317 0.000 1.034 299 D HN 0.606 nan 8.370 nan 0.000 0.511 300 L N 3.034 124.275 121.223 0.030 0.000 2.362 300 L HA -0.059 4.260 4.340 -0.036 0.000 0.219 300 L C 2.145 178.983 176.870 -0.052 0.000 1.134 300 L CA 0.659 55.443 54.840 -0.093 0.000 0.807 300 L CB -0.037 41.816 42.059 -0.344 0.000 0.927 300 L HN 0.226 nan 8.230 nan 0.000 0.447 301 R N -1.147 119.284 120.500 -0.115 0.000 2.153 301 R HA 0.028 4.346 4.340 -0.036 0.000 0.218 301 R C 0.161 176.153 176.300 -0.514 0.000 1.072 301 R CA 0.660 56.570 56.100 -0.317 0.000 0.990 301 R CB 0.094 30.144 30.300 -0.416 0.000 0.889 301 R HN 0.378 nan 8.270 nan 0.000 0.452 302 H N -0.342 118.761 119.070 0.055 0.000 2.488 302 H HA 0.313 4.847 4.556 -0.036 0.000 0.237 302 H C -1.162 174.177 175.328 0.018 0.000 1.395 302 H CA -0.402 55.669 56.048 0.039 0.000 1.491 302 H CB 0.519 30.307 29.762 0.043 0.000 1.567 302 H HN 0.054 nan 8.280 nan 0.000 0.508 303 I N 1.885 122.520 120.570 0.108 0.000 2.619 303 I HA 0.245 4.393 4.170 -0.036 0.000 0.292 303 I C 0.154 176.321 176.117 0.083 0.000 1.100 303 I CA -0.596 60.758 61.300 0.091 0.000 1.043 303 I CB 1.682 39.766 38.000 0.140 0.000 1.239 303 I HN 0.371 nan 8.210 nan 0.000 0.420 304 S N 6.246 121.978 115.700 0.055 0.000 2.579 304 S HA 0.321 4.770 4.470 -0.036 0.000 0.275 304 S C -1.980 172.642 174.600 0.035 0.000 1.345 304 S CA -0.678 57.540 58.200 0.030 0.000 1.031 304 S CB 0.897 64.099 63.200 0.004 0.000 0.892 304 S HN 0.531 nan 8.310 nan 0.000 0.529 305 P HA -0.119 nan 4.420 nan 0.000 0.216 305 P C 1.247 178.532 177.300 -0.026 0.000 1.150 305 P CA 1.287 64.374 63.100 -0.022 0.000 0.837 305 P CB -0.017 31.653 31.700 -0.049 0.000 0.786 306 Q N -0.353 119.405 119.800 -0.070 0.000 2.046 306 Q HA -0.063 4.256 4.340 -0.036 0.000 0.200 306 Q C 2.306 178.400 176.000 0.157 0.000 0.975 306 Q CA 1.884 57.608 55.803 -0.131 0.000 0.836 306 Q CB -1.466 26.969 28.738 -0.505 0.000 0.896 306 Q HN 0.167 nan 8.270 nan 0.000 0.428 307 A N 1.173 124.123 122.820 0.217 0.000 1.933 307 A HA -0.225 4.074 4.320 -0.036 0.000 0.218 307 A C 2.050 179.785 177.584 0.252 0.000 1.175 307 A CA 1.650 53.865 52.037 0.296 0.000 0.628 307 A CB -0.501 18.617 19.000 0.198 0.000 0.814 307 A HN 0.284 nan 8.150 nan 0.000 0.444 308 K N -0.219 120.300 120.400 0.197 0.000 2.032 308 K HA -0.129 4.169 4.320 -0.036 0.000 0.209 308 K C 2.168 178.777 176.600 0.014 0.000 1.048 308 K CA 1.368 57.736 56.287 0.134 0.000 0.927 308 K CB -0.362 32.143 32.500 0.009 0.000 0.712 308 K HN 0.350 nan 8.250 nan 0.000 0.441 309 A N 1.300 124.142 122.820 0.036 0.000 1.902 309 A HA -0.153 4.145 4.320 -0.036 0.000 0.217 309 A C 2.054 179.702 177.584 0.107 0.000 1.181 309 A CA 1.385 53.442 52.037 0.034 0.000 0.623 309 A CB -0.611 18.409 19.000 0.032 0.000 0.818 309 A HN 0.412 nan 8.150 nan 0.000 0.443 310 L N -0.310 121.036 121.223 0.205 0.000 2.017 310 L HA -0.079 4.240 4.340 -0.036 0.000 0.208 310 L C 2.219 179.176 176.870 0.145 0.000 1.073 310 L CA 1.752 56.705 54.840 0.187 0.000 0.745 310 L CB -0.513 41.664 42.059 0.196 0.000 0.894 310 L HN 0.379 nan 8.230 nan 0.000 0.432 311 L N -1.006 120.336 121.223 0.197 0.000 2.201 311 L HA -0.148 4.170 4.340 -0.036 0.000 0.212 311 L C 2.029 179.119 176.870 0.368 0.000 1.105 311 L CA 0.935 55.952 54.840 0.296 0.000 0.775 311 L CB -0.340 41.964 42.059 0.408 0.000 0.913 311 L HN 0.418 nan 8.230 nan 0.000 0.440 312 Q N -1.005 118.907 119.800 0.185 0.000 2.246 312 Q HA 0.021 4.339 4.340 -0.036 0.000 0.202 312 Q C -0.041 176.003 176.000 0.074 0.000 0.883 312 Q CA -0.272 55.601 55.803 0.116 0.000 0.952 312 Q CB 0.286 28.944 28.738 -0.133 0.000 1.078 312 Q HN 0.239 nan 8.270 nan 0.000 0.493 313 D N 2.103 122.555 120.400 0.088 0.000 2.426 313 D HA -0.082 4.536 4.640 -0.036 0.000 0.261 313 D C 0.845 177.168 176.300 0.038 0.000 1.245 313 D CA 0.504 54.538 54.000 0.056 0.000 0.917 313 D CB 0.767 41.603 40.800 0.062 0.000 1.123 313 D HN 0.111 nan 8.370 nan 0.000 0.508 314 K N 3.572 123.985 120.400 0.021 0.000 2.044 314 K HA -0.191 4.107 4.320 -0.036 0.000 0.210 314 K C 0.842 177.445 176.600 0.005 0.000 1.049 314 K CA 1.356 57.648 56.287 0.008 0.000 0.927 314 K CB 0.229 32.730 32.500 0.002 0.000 0.713 314 K HN 0.436 nan 8.250 nan 0.000 0.443 315 D N 0.111 120.518 120.400 0.012 0.000 2.149 315 D HA -0.109 4.510 4.640 -0.036 0.000 0.201 315 D C 2.007 178.313 176.300 0.009 0.000 0.972 315 D CA 0.940 54.947 54.000 0.012 0.000 0.835 315 D CB -0.005 40.808 40.800 0.022 0.000 0.966 315 D HN 0.087 nan 8.370 nan 0.000 0.476 316 V N 1.399 121.321 119.914 0.013 0.000 2.379 316 V HA -0.157 3.941 4.120 -0.036 0.000 0.245 316 V C 2.545 178.636 176.094 -0.006 0.000 1.044 316 V CA 0.868 63.173 62.300 0.010 0.000 1.036 316 V CB -0.272 31.563 31.823 0.019 0.000 0.664 316 V HN 0.141 nan 8.190 nan 0.000 0.453 317 I N 0.765 121.329 120.570 -0.010 0.000 2.286 317 I HA -0.234 3.914 4.170 -0.036 0.000 0.248 317 I C 2.667 178.744 176.117 -0.065 0.000 1.115 317 I CA 1.448 62.718 61.300 -0.050 0.000 1.392 317 I CB -0.561 37.401 38.000 -0.064 0.000 1.065 317 I HN 0.288 nan 8.210 nan 0.000 0.418 318 A N 0.974 123.769 122.820 -0.041 0.000 1.972 318 A HA -0.171 4.127 4.320 -0.036 0.000 0.219 318 A C 2.290 179.848 177.584 -0.042 0.000 1.169 318 A CA 1.443 53.456 52.037 -0.039 0.000 0.635 318 A CB -0.728 18.260 19.000 -0.020 0.000 0.810 318 A HN 0.387 nan 8.150 nan 0.000 0.446 319 I N -0.127 120.422 120.570 -0.033 0.000 2.163 319 I HA -0.267 3.881 4.170 -0.036 0.000 0.240 319 I C 2.573 178.652 176.117 -0.063 0.000 1.081 319 I CA 1.521 62.800 61.300 -0.034 0.000 1.353 319 I CB -0.489 37.504 38.000 -0.013 0.000 1.054 319 I HN 0.504 nan 8.210 nan 0.000 0.407 320 N N 0.912 119.565 118.700 -0.078 0.000 2.094 320 N HA -0.232 4.487 4.740 -0.036 0.000 0.191 320 N C 1.535 176.925 175.510 -0.200 0.000 1.023 320 N CA 1.422 54.391 53.050 -0.135 0.000 0.857 320 N CB 0.064 38.472 38.487 -0.132 0.000 1.013 320 N HN 0.383 nan 8.380 nan 0.000 0.426 321 Q N 0.979 120.683 119.800 -0.160 0.000 2.365 321 Q HA 0.023 4.341 4.340 -0.036 0.000 0.203 321 Q C -0.583 175.359 176.000 -0.097 0.000 0.929 321 Q CA -0.084 55.624 55.803 -0.160 0.000 0.948 321 Q CB -0.562 28.098 28.738 -0.131 0.000 1.043 321 Q HN 0.405 nan 8.270 nan 0.000 0.505 322 D N 1.569 121.922 120.400 -0.078 0.000 2.531 322 D HA -0.065 4.553 4.640 -0.036 0.000 0.239 322 D C -1.480 174.818 176.300 -0.004 0.000 1.144 322 D CA -0.914 53.062 54.000 -0.040 0.000 0.869 322 D CB 1.104 41.878 40.800 -0.043 0.000 1.160 322 D HN -0.055 nan 8.370 nan 0.000 0.484 323 P HA -0.098 nan 4.420 nan 0.000 0.220 323 P C 1.361 178.699 177.300 0.063 0.000 1.148 323 P CA 0.256 63.380 63.100 0.041 0.000 0.803 323 P CB 0.108 31.824 31.700 0.025 0.000 0.782 324 L N -0.192 121.052 121.223 0.035 0.000 2.079 324 L HA 0.024 4.342 4.340 -0.036 0.000 0.210 324 L C 1.422 178.346 176.870 0.088 0.000 1.081 324 L CA 2.088 56.948 54.840 0.032 0.000 0.752 324 L CB -1.467 40.581 42.059 -0.019 0.000 0.896 324 L HN 0.245 nan 8.230 nan 0.000 0.433 325 G N 0.113 109.003 108.800 0.150 0.000 2.221 325 G HA2 -0.343 3.595 3.960 -0.036 0.000 0.265 325 G HA3 -0.343 3.595 3.960 -0.036 0.000 0.265 325 G C 0.344 175.412 174.900 0.280 0.000 1.041 325 G CA 0.550 45.862 45.100 0.353 0.000 0.807 325 G HN 0.442 nan 8.290 nan 0.000 0.502 326 K N 0.230 120.717 120.400 0.146 0.000 2.253 326 K HA 0.315 4.613 4.320 -0.036 0.000 0.277 326 K C 0.666 177.349 176.600 0.140 0.000 1.053 326 K CA -0.490 55.866 56.287 0.115 0.000 0.892 326 K CB 1.053 33.575 32.500 0.037 0.000 1.102 326 K HN 0.471 nan 8.250 nan 0.000 0.469 327 Q N 1.901 121.813 119.800 0.187 0.000 2.337 327 Q HA 0.105 4.423 4.340 -0.036 0.000 0.270 327 Q C 0.212 176.332 176.000 0.200 0.000 1.002 327 Q CA -0.131 55.782 55.803 0.184 0.000 0.888 327 Q CB 0.776 29.629 28.738 0.193 0.000 1.222 327 Q HN 0.774 nan 8.270 nan 0.000 0.400 328 G N 2.099 110.996 108.800 0.161 0.000 2.553 328 G HA2 0.377 4.316 3.960 -0.036 0.000 0.278 328 G HA3 0.377 4.316 3.960 -0.036 0.000 0.278 328 G C -1.220 173.819 174.900 0.231 0.000 1.349 328 G CA -0.004 45.161 45.100 0.109 0.000 1.037 328 G HN 0.775 nan 8.290 nan 0.000 0.508 329 Y N -3.943 116.463 120.300 0.176 0.000 2.713 329 Y HA 0.532 5.060 4.550 -0.037 0.000 0.335 329 Y C -0.526 175.146 175.900 -0.379 0.000 1.222 329 Y CA -1.408 56.642 58.100 -0.083 0.000 1.061 329 Y CB 1.072 39.487 38.460 -0.075 0.000 1.314 329 Y HN 0.560 nan 8.280 nan 0.000 0.453 330 Q N 1.870 121.215 119.800 -0.757 0.000 2.295 330 Q HA 0.250 4.569 4.340 -0.036 0.000 0.259 330 Q C -0.196 175.666 176.000 -0.231 0.000 0.976 330 Q CA -0.374 54.807 55.803 -1.037 0.000 0.923 330 Q CB 1.337 29.321 28.738 -1.257 0.000 1.185 330 Q HN 0.903 nan 8.270 nan 0.000 0.410 331 L N 5.412 126.575 121.223 -0.101 0.000 2.102 331 L HA 0.091 4.409 4.340 -0.036 0.000 0.202 331 L C 0.250 177.119 176.870 -0.001 0.000 1.076 331 L CA 1.500 56.381 54.840 0.069 0.000 0.761 331 L CB 0.101 42.207 42.059 0.078 0.000 0.921 331 L HN 0.749 nan 8.230 nan 0.000 0.444 332 R N -0.710 119.778 120.500 -0.022 0.000 2.692 332 R HA 0.601 4.919 4.340 -0.036 0.000 0.269 332 R C -1.606 174.706 176.300 0.019 0.000 1.030 332 R CA -0.782 55.320 56.100 0.004 0.000 0.882 332 R CB 1.018 31.343 30.300 0.043 0.000 1.250 332 R HN 0.209 nan 8.270 nan 0.000 0.465 333 Q N 0.529 120.351 119.800 0.036 0.000 2.418 333 Q HA 0.802 5.121 4.340 -0.036 0.000 0.282 333 Q C -1.007 175.042 176.000 0.081 0.000 1.044 333 Q CA -0.800 55.042 55.803 0.066 0.000 0.813 333 Q CB 2.590 31.359 28.738 0.051 0.000 1.428 333 Q HN 1.097 nan 8.270 nan 0.000 0.402 334 G N 0.885 109.752 108.800 0.112 0.000 2.376 334 G HA2 0.340 4.279 3.960 -0.036 0.000 0.302 334 G HA3 0.340 4.279 3.960 -0.036 0.000 0.302 334 G C -1.038 173.963 174.900 0.169 0.000 1.586 334 G CA -0.131 45.039 45.100 0.115 0.000 0.907 334 G HN 0.930 nan 8.290 nan 0.000 0.655 335 D N -0.115 120.357 120.400 0.120 0.000 2.708 335 D HA -0.223 4.395 4.640 -0.036 0.000 0.236 335 D C 0.820 177.106 176.300 -0.024 0.000 1.146 335 D CA 1.851 55.917 54.000 0.111 0.000 0.662 335 D CB -1.351 39.596 40.800 0.244 0.000 1.059 335 D HN 1.087 nan 8.370 nan 0.000 0.428 336 N N -1.415 117.250 118.700 -0.058 0.000 2.693 336 N HA -0.253 4.465 4.740 -0.036 0.000 0.249 336 N C -0.614 174.711 175.510 -0.308 0.000 1.119 336 N CA 1.106 54.060 53.050 -0.160 0.000 0.717 336 N CB -0.837 37.531 38.487 -0.199 0.000 1.071 336 N HN 0.402 nan 8.380 nan 0.000 0.555 337 F N 0.358 120.287 119.950 -0.036 0.000 2.538 337 F HA 0.486 4.992 4.527 -0.036 0.000 0.325 337 F C 0.564 176.304 175.800 -0.100 0.000 1.066 337 F CA -0.714 57.197 58.000 -0.148 0.000 0.946 337 F CB 1.533 40.297 39.000 -0.393 0.000 1.199 337 F HN -0.148 nan 8.300 nan 0.000 0.473 338 E N 1.314 121.600 120.200 0.144 0.000 2.272 338 E HA 0.528 4.857 4.350 -0.036 0.000 0.269 338 E C -1.565 175.134 176.600 0.165 0.000 0.877 338 E CA -0.842 55.669 56.400 0.185 0.000 0.755 338 E CB 3.000 32.916 29.700 0.360 0.000 1.192 338 E HN 0.214 nan 8.360 nan 0.000 0.422 339 V N 2.928 122.931 119.914 0.149 0.000 2.384 339 V HA 0.397 4.495 4.120 -0.036 0.000 0.287 339 V C -1.021 175.208 176.094 0.224 0.000 1.020 339 V CA -0.762 61.633 62.300 0.157 0.000 0.850 339 V CB 0.447 32.319 31.823 0.081 0.000 0.987 339 V HN 0.593 nan 8.190 nan 0.000 0.436 340 W N 2.789 124.074 121.300 -0.024 0.000 2.706 340 W HA 0.767 5.405 4.660 -0.037 0.000 0.346 340 W C 0.117 176.572 176.519 -0.105 0.000 1.071 340 W CA -0.777 56.534 57.345 -0.056 0.000 1.206 340 W CB 1.398 30.839 29.460 -0.031 0.000 1.413 340 W HN 0.679 nan 8.180 nan 0.000 0.542 341 E N 0.930 121.104 120.200 -0.042 0.000 2.413 341 E HA 0.722 5.050 4.350 -0.036 0.000 0.277 341 E C -1.461 175.042 176.600 -0.162 0.000 0.958 341 E CA -1.414 54.953 56.400 -0.055 0.000 0.779 341 E CB 2.825 32.510 29.700 -0.024 0.000 1.278 341 E HN 0.454 nan 8.360 nan 0.000 0.456 342 R N 1.923 122.472 120.500 0.082 0.000 2.538 342 R HA 0.385 4.703 4.340 -0.036 0.000 0.292 342 R C -2.722 173.530 176.300 -0.081 0.000 1.008 342 R CA -2.129 53.981 56.100 0.016 0.000 0.896 342 R CB 1.956 32.263 30.300 0.012 0.000 1.187 342 R HN 0.421 nan 8.270 nan 0.000 0.440 343 P HA 0.134 nan 4.420 nan 0.000 0.271 343 P C -0.832 176.149 177.300 -0.530 0.000 1.216 343 P CA 0.022 62.462 63.100 -1.101 0.000 0.771 343 P CB 1.022 32.141 31.700 -0.968 0.000 0.864 344 L N 1.435 122.341 121.223 -0.527 0.000 2.286 344 L HA 0.465 4.784 4.340 -0.036 0.000 0.265 344 L C 0.995 177.741 176.870 -0.206 0.000 1.012 344 L CA -1.096 53.594 54.840 -0.250 0.000 0.818 344 L CB 1.464 43.435 42.059 -0.147 0.000 1.337 344 L HN 0.333 nan 8.230 nan 0.000 0.438 345 S N -0.592 115.044 115.700 -0.107 0.000 2.576 345 S HA 0.357 4.806 4.470 -0.036 0.000 0.272 345 S C 0.949 175.520 174.600 -0.049 0.000 1.352 345 S CA 0.058 58.218 58.200 -0.066 0.000 1.021 345 S CB 0.883 64.064 63.200 -0.032 0.000 0.887 345 S HN 1.179 nan 8.310 nan 0.000 0.542 346 G N 0.333 109.118 108.800 -0.024 0.000 2.176 346 G HA2 -0.148 3.790 3.960 -0.036 0.000 0.252 346 G HA3 -0.148 3.790 3.960 -0.036 0.000 0.252 346 G C 0.318 175.229 174.900 0.019 0.000 1.024 346 G CA -0.137 44.965 45.100 0.004 0.000 0.755 346 G HN 1.493 nan 8.290 nan 0.000 0.507 347 L N -3.212 118.008 121.223 -0.006 0.000 3.976 347 L HA -0.155 4.163 4.340 -0.036 0.000 0.418 347 L C 1.637 178.561 176.870 0.089 0.000 1.177 347 L CA 1.768 56.631 54.840 0.039 0.000 0.968 347 L CB -1.973 40.155 42.059 0.114 0.000 1.933 347 L HN 1.631 nan 8.230 nan 0.000 0.976 348 A N -1.963 120.851 122.820 -0.011 0.000 2.252 348 A HA 0.765 5.063 4.320 -0.036 0.000 0.305 348 A C -0.583 176.944 177.584 -0.094 0.000 1.097 348 A CA -0.148 51.932 52.037 0.072 0.000 0.849 348 A CB 0.543 19.574 19.000 0.052 0.000 1.142 348 A HN 0.268 nan 8.150 nan 0.000 0.499 349 W N -1.167 120.159 121.300 0.045 0.000 3.138 349 W HA 0.590 5.229 4.660 -0.035 0.000 0.331 349 W C -0.087 176.442 176.519 0.016 0.000 1.166 349 W CA -0.057 57.306 57.345 0.031 0.000 1.212 349 W CB 1.992 31.472 29.460 0.034 0.000 1.399 349 W HN 0.888 nan 8.180 nan 0.000 0.514 350 A N 1.943 124.890 122.820 0.212 0.000 2.312 350 A HA 0.878 5.177 4.320 -0.036 0.000 0.326 350 A C -1.283 176.390 177.584 0.148 0.000 1.172 350 A CA -0.620 51.497 52.037 0.135 0.000 0.821 350 A CB 0.919 19.961 19.000 0.070 0.000 1.166 350 A HN 0.481 nan 8.150 nan 0.000 0.493 351 V N 1.360 121.333 119.914 0.098 0.000 2.577 351 V HA 0.680 4.778 4.120 -0.036 0.000 0.303 351 V C 0.121 176.250 176.094 0.058 0.000 1.042 351 V CA -0.283 62.065 62.300 0.079 0.000 0.872 351 V CB 1.557 33.407 31.823 0.045 0.000 0.998 351 V HN 1.261 nan 8.190 nan 0.000 0.423 352 A N 6.346 129.215 122.820 0.081 0.000 2.331 352 A HA 0.942 5.240 4.320 -0.036 0.000 0.320 352 A C -0.627 176.999 177.584 0.069 0.000 1.138 352 A CA -0.572 51.494 52.037 0.049 0.000 0.790 352 A CB 1.133 20.134 19.000 0.001 0.000 1.206 352 A HN 0.812 nan 8.150 nan 0.000 0.470 353 M N 3.558 123.174 119.600 0.026 0.000 2.134 353 M HA 0.430 4.888 4.480 -0.036 0.000 0.310 353 M C -1.126 175.187 176.300 0.022 0.000 0.966 353 M CA 0.114 55.412 55.300 -0.003 0.000 0.922 353 M CB 1.362 33.927 32.600 -0.059 0.000 1.537 353 M HN 0.540 nan 8.290 nan 0.000 0.424 354 I N 2.562 123.170 120.570 0.063 0.000 2.377 354 I HA 0.315 4.464 4.170 -0.036 0.000 0.293 354 I C 0.040 176.242 176.117 0.142 0.000 0.987 354 I CA -0.781 60.572 61.300 0.088 0.000 1.185 354 I CB 1.396 39.451 38.000 0.092 0.000 1.341 354 I HN 0.581 nan 8.210 nan 0.000 0.455 355 N N 5.828 124.589 118.700 0.102 0.000 2.437 355 N HA 0.180 4.898 4.740 -0.036 0.000 0.243 355 N C 0.488 175.976 175.510 -0.037 0.000 1.041 355 N CA -0.265 52.774 53.050 -0.017 0.000 0.940 355 N CB 0.756 39.247 38.487 0.007 0.000 1.133 355 N HN 0.391 nan 8.380 nan 0.000 0.506 356 R N 1.672 122.130 120.500 -0.069 0.000 2.317 356 R HA 0.039 4.358 4.340 -0.036 0.000 0.208 356 R C 0.061 176.353 176.300 -0.014 0.000 0.914 356 R CA 0.023 56.147 56.100 0.040 0.000 1.060 356 R CB -0.034 30.297 30.300 0.051 0.000 1.015 356 R HN 0.644 nan 8.270 nan 0.000 0.498 357 Q N 1.682 121.405 119.800 -0.130 0.000 2.307 357 Q HA 0.023 4.341 4.340 -0.036 0.000 0.259 357 Q C -0.543 175.427 176.000 -0.050 0.000 0.998 357 Q CA 0.237 55.977 55.803 -0.106 0.000 0.923 357 Q CB 0.596 29.225 28.738 -0.181 0.000 1.196 357 Q HN 0.157 nan 8.270 nan 0.000 0.416 358 E N 5.214 125.412 120.200 -0.003 0.000 2.338 358 E HA 0.245 4.573 4.350 -0.036 0.000 0.231 358 E C -0.508 176.088 176.600 -0.006 0.000 1.231 358 E CA -0.024 56.381 56.400 0.009 0.000 1.490 358 E CB 0.216 29.960 29.700 0.074 0.000 1.360 358 E HN 0.519 nan 8.360 nan 0.000 0.435 359 I N -1.172 119.387 120.570 -0.019 0.000 2.908 359 I HA 0.477 4.626 4.170 -0.036 0.000 0.300 359 I C -0.080 176.028 176.117 -0.014 0.000 1.385 359 I CA -0.098 61.194 61.300 -0.013 0.000 1.004 359 I CB 1.650 39.646 38.000 -0.007 0.000 1.309 359 I HN 0.341 nan 8.210 nan 0.000 0.449 360 G N 3.281 112.078 108.800 -0.005 0.000 2.527 360 G HA2 0.131 4.070 3.960 -0.036 0.000 0.227 360 G HA3 0.131 4.070 3.960 -0.036 0.000 0.227 360 G C -0.199 174.707 174.900 0.010 0.000 1.291 360 G CA -0.159 44.944 45.100 0.005 0.000 0.904 360 G HN 1.332 nan 8.290 nan 0.000 0.577 361 G N -0.742 108.075 108.800 0.028 0.000 3.075 361 G HA2 0.803 4.741 3.960 -0.036 0.000 0.253 361 G HA3 0.803 4.741 3.960 -0.036 0.000 0.253 361 G C -2.908 172.033 174.900 0.070 0.000 1.353 361 G CA -0.535 44.590 45.100 0.040 0.000 1.051 361 G HN 0.705 nan 8.290 nan 0.000 0.553 362 P HA 0.173 nan 4.420 nan 0.000 0.261 362 P C -0.425 177.020 177.300 0.242 0.000 1.183 362 P CA 0.375 63.573 63.100 0.163 0.000 0.761 362 P CB 0.478 32.279 31.700 0.168 0.000 0.785 363 R N 2.309 122.944 120.500 0.225 0.000 2.514 363 R HA 0.443 4.762 4.340 -0.036 0.000 0.301 363 R C -0.112 176.281 176.300 0.156 0.000 0.962 363 R CA -0.618 55.619 56.100 0.229 0.000 0.882 363 R CB 1.041 31.475 30.300 0.223 0.000 1.143 363 R HN 0.358 nan 8.270 nan 0.000 0.452 364 S N 2.788 118.441 115.700 -0.077 0.000 2.531 364 S HA 0.123 4.571 4.470 -0.036 0.000 0.279 364 S C -1.319 173.197 174.600 -0.139 0.000 1.305 364 S CA -0.079 57.880 58.200 -0.402 0.000 1.058 364 S CB 0.300 63.261 63.200 -0.398 0.000 0.899 364 S HN 0.474 nan 8.310 nan 0.000 0.493 365 Y N 3.236 123.271 120.300 -0.442 0.000 2.373 365 Y HA 0.453 4.982 4.550 -0.036 0.000 0.336 365 Y C -0.551 175.121 175.900 -0.380 0.000 0.979 365 Y CA -0.475 57.244 58.100 -0.634 0.000 1.080 365 Y CB 1.757 39.537 38.460 -1.133 0.000 1.190 365 Y HN 0.603 nan 8.280 nan 0.000 0.446 366 T N 7.758 121.756 114.554 -0.927 0.000 2.807 366 T HA 0.585 4.914 4.350 -0.036 0.000 0.279 366 T C -1.223 172.983 174.700 -0.824 0.000 0.993 366 T CA -0.493 61.219 62.100 -0.647 0.000 0.970 366 T CB 1.073 69.722 68.868 -0.366 0.000 0.950 366 T HN 0.637 nan 8.240 nan 0.000 0.441 367 I N 2.002 122.258 120.570 -0.524 0.000 2.647 367 I HA 0.692 4.841 4.170 -0.036 0.000 0.295 367 I C -0.419 175.556 176.117 -0.236 0.000 1.078 367 I CA -1.176 59.904 61.300 -0.368 0.000 1.048 367 I CB 1.477 39.347 38.000 -0.215 0.000 1.239 367 I HN 0.749 nan 8.210 nan 0.000 0.421 368 A N 5.751 128.445 122.820 -0.210 0.000 2.454 368 A HA 0.288 4.586 4.320 -0.036 0.000 0.260 368 A C 1.115 178.571 177.584 -0.214 0.000 1.106 368 A CA 0.082 51.995 52.037 -0.207 0.000 0.780 368 A CB 0.471 19.335 19.000 -0.226 0.000 1.044 368 A HN 0.995 nan 8.150 nan 0.000 0.498 369 V N 0.918 120.711 119.914 -0.202 0.000 2.720 369 V HA -0.112 3.986 4.120 -0.036 0.000 0.256 369 V C 2.086 178.044 176.094 -0.227 0.000 1.082 369 V CA 2.124 64.316 62.300 -0.180 0.000 1.101 369 V CB -1.418 30.341 31.823 -0.105 0.000 0.693 369 V HN 1.008 nan 8.190 nan 0.000 0.479 370 A N 1.641 124.205 122.820 -0.427 0.000 2.070 370 A HA -0.118 4.180 4.320 -0.036 0.000 0.220 370 A C 2.501 179.889 177.584 -0.327 0.000 1.159 370 A CA 2.041 53.647 52.037 -0.719 0.000 0.656 370 A CB -0.795 17.422 19.000 -1.305 0.000 0.800 370 A HN 0.978 nan 8.150 nan 0.000 0.453 371 S N -0.857 114.703 115.700 -0.234 0.000 2.496 371 S HA 0.233 4.681 4.470 -0.036 0.000 0.224 371 S C 0.586 175.108 174.600 -0.129 0.000 0.996 371 S CA -0.207 57.910 58.200 -0.139 0.000 0.927 371 S CB -0.526 62.606 63.200 -0.114 0.000 0.774 371 S HN 0.372 nan 8.310 nan 0.000 0.524 372 L N 1.763 122.885 121.223 -0.169 0.000 2.371 372 L HA 0.537 4.855 4.340 -0.036 0.000 0.272 372 L C 1.305 177.909 176.870 -0.443 0.000 1.124 372 L CA 0.077 54.772 54.840 -0.243 0.000 0.816 372 L CB 0.263 42.197 42.059 -0.209 0.000 1.129 372 L HN 0.402 nan 8.230 nan 0.000 0.448 373 G N 2.076 110.392 108.800 -0.808 0.000 2.371 373 G HA2 -0.344 3.594 3.960 -0.036 0.000 0.299 373 G HA3 -0.344 3.594 3.960 -0.036 0.000 0.299 373 G C 0.628 175.022 174.900 -0.843 0.000 1.014 373 G CA 0.778 44.778 45.100 -1.833 0.000 1.097 373 G HN 0.858 nan 8.290 nan 0.000 0.512 374 K N -2.408 117.783 120.400 -0.348 0.000 3.193 374 K HA -0.230 4.068 4.320 -0.036 0.000 0.294 374 K C 1.723 178.324 176.600 0.002 0.000 1.185 374 K CA 1.533 57.781 56.287 -0.065 0.000 0.866 374 K CB -1.481 31.059 32.500 0.067 0.000 1.227 374 K HN 2.294 nan 8.250 nan 0.000 0.467 375 G N -0.607 108.193 108.800 -0.001 0.000 2.143 375 G HA2 -0.324 3.615 3.960 -0.036 0.000 0.248 375 G HA3 -0.324 3.615 3.960 -0.036 0.000 0.248 375 G C 0.458 175.505 174.900 0.245 0.000 0.991 375 G CA 0.617 45.867 45.100 0.250 0.000 0.689 375 G HN 0.779 nan 8.290 nan 0.000 0.522 376 V N -4.042 115.918 119.914 0.077 0.000 3.572 376 V HA 0.696 4.794 4.120 -0.036 0.000 0.260 376 V C 2.541 178.699 176.094 0.106 0.000 1.324 376 V CA 1.225 63.572 62.300 0.077 0.000 1.068 376 V CB -0.257 31.636 31.823 0.117 0.000 0.837 376 V HN 1.228 nan 8.190 nan 0.000 0.450 377 A N 0.272 123.078 122.820 -0.025 0.000 1.892 377 A HA -0.208 4.091 4.320 -0.036 0.000 0.218 377 A C 1.843 179.506 177.584 0.132 0.000 1.188 377 A CA 2.490 54.519 52.037 -0.013 0.000 0.631 377 A CB -1.049 17.708 19.000 -0.405 0.000 0.822 377 A HN 0.737 nan 8.150 nan 0.000 0.447 378 c N -0.288 118.416 118.600 0.173 0.000 2.742 378 c HA 0.357 4.905 4.570 -0.036 0.000 0.283 378 c C 0.445 174.767 174.090 0.385 0.000 1.451 378 c CA -0.873 55.607 56.329 0.252 0.000 1.785 378 c CB -2.018 40.609 42.510 0.196 0.000 2.664 378 c HN 0.586 nan 8.230 nan 0.000 0.544 379 N N 1.912 120.766 118.700 0.256 0.000 2.444 379 N HA 0.239 4.958 4.740 -0.036 0.000 0.262 379 N C -1.617 173.893 175.510 -0.001 0.000 0.974 379 N CA -1.214 51.846 53.050 0.015 0.000 0.933 379 N CB 1.939 40.145 38.487 -0.468 0.000 1.137 379 N HN 0.116 nan 8.380 nan 0.000 0.498 380 P HA 0.148 nan 4.420 nan 0.000 0.231 380 P C -0.609 176.811 177.300 0.200 0.000 1.168 380 P CA 0.480 63.616 63.100 0.060 0.000 0.779 380 P CB 0.537 32.254 31.700 0.029 0.000 0.844 381 A N -0.798 122.149 122.820 0.211 0.000 2.601 381 A HA 0.615 4.914 4.320 -0.036 0.000 0.291 381 A C -1.135 176.619 177.584 0.283 0.000 1.075 381 A CA -0.347 51.850 52.037 0.268 0.000 0.671 381 A CB 0.868 20.025 19.000 0.262 0.000 1.277 381 A HN 0.257 nan 8.150 nan 0.000 0.417 382 c N -1.345 117.442 118.600 0.312 0.000 2.898 382 c HA 0.877 5.426 4.570 -0.036 0.000 0.304 382 c C -0.694 173.587 174.090 0.318 0.000 1.237 382 c CA -1.054 55.450 56.329 0.291 0.000 1.529 382 c CB 0.543 43.174 42.510 0.200 0.000 2.021 382 c HN 1.060 nan 8.230 nan 0.000 0.474 383 F N 2.217 122.216 119.950 0.083 0.000 2.408 383 F HA 0.773 5.278 4.527 -0.036 0.000 0.344 383 F C -0.159 175.616 175.800 -0.041 0.000 1.112 383 F CA -0.868 57.050 58.000 -0.137 0.000 1.096 383 F CB 0.649 39.410 39.000 -0.397 0.000 1.129 383 F HN 0.568 nan 8.300 nan 0.000 0.486 384 I N 5.285 125.589 120.570 -0.444 0.000 2.378 384 I HA 0.314 4.463 4.170 -0.036 0.000 0.291 384 I C -0.606 175.342 176.117 -0.280 0.000 0.992 384 I CA -0.531 60.616 61.300 -0.255 0.000 1.154 384 I CB 1.878 39.690 38.000 -0.314 0.000 1.315 384 I HN 0.483 nan 8.210 nan 0.000 0.448 385 T N 5.266 119.792 114.554 -0.048 0.000 2.792 385 T HA 0.232 4.560 4.350 -0.036 0.000 0.280 385 T C -0.385 174.316 174.700 0.002 0.000 0.990 385 T CA -0.509 61.600 62.100 0.016 0.000 0.960 385 T CB 1.552 70.494 68.868 0.123 0.000 0.939 385 T HN 0.531 nan 8.240 nan 0.000 0.439 386 Q N 3.250 123.048 119.800 -0.003 0.000 2.304 386 Q HA 0.340 4.658 4.340 -0.036 0.000 0.260 386 Q C 0.081 176.098 176.000 0.027 0.000 0.965 386 Q CA -0.293 55.514 55.803 0.007 0.000 0.898 386 Q CB 0.549 29.292 28.738 0.009 0.000 1.196 386 Q HN 0.708 nan 8.270 nan 0.000 0.402 387 L N 3.448 124.687 121.223 0.027 0.000 2.467 387 L HA 0.290 4.609 4.340 -0.036 0.000 0.213 387 L C 0.106 176.997 176.870 0.035 0.000 1.053 387 L CA 0.257 55.116 54.840 0.033 0.000 0.847 387 L CB 0.415 42.492 42.059 0.029 0.000 1.075 387 L HN 0.529 nan 8.230 nan 0.000 0.479 388 L N -0.159 121.079 121.223 0.026 0.000 2.409 388 L HA 0.350 4.668 4.340 -0.036 0.000 0.262 388 L C -1.863 175.023 176.870 0.027 0.000 0.992 388 L CA -1.483 53.373 54.840 0.025 0.000 0.817 388 L CB 2.638 44.691 42.059 -0.011 0.000 1.350 388 L HN -0.312 nan 8.230 nan 0.000 0.411 389 P HA -0.035 nan 4.420 nan 0.000 0.229 389 P C -0.045 177.335 177.300 0.134 0.000 1.160 389 P CA 0.698 63.853 63.100 0.091 0.000 0.777 389 P CB 0.322 32.100 31.700 0.129 0.000 0.814 390 V N -3.848 116.121 119.914 0.092 0.000 2.962 390 V HA 0.525 4.624 4.120 -0.036 0.000 0.313 390 V C -0.319 175.809 176.094 0.058 0.000 1.099 390 V CA -1.765 60.583 62.300 0.079 0.000 0.971 390 V CB 2.388 34.251 31.823 0.067 0.000 1.028 390 V HN -0.263 nan 8.190 nan 0.000 0.430 391 K N 2.301 122.732 120.400 0.052 0.000 2.297 391 K HA 0.609 4.908 4.320 -0.036 0.000 0.286 391 K C -0.559 176.067 176.600 0.043 0.000 1.053 391 K CA -0.420 55.895 56.287 0.046 0.000 0.940 391 K CB 0.691 33.217 32.500 0.044 0.000 1.019 391 K HN 0.836 nan 8.250 nan 0.000 0.475 392 R N 3.455 123.981 120.500 0.043 0.000 2.523 392 R HA 0.133 4.451 4.340 -0.036 0.000 0.278 392 R C -1.287 175.038 176.300 0.041 0.000 1.150 392 R CA -0.684 55.441 56.100 0.042 0.000 0.987 392 R CB 1.513 31.833 30.300 0.034 0.000 1.232 392 R HN 0.500 nan 8.270 nan 0.000 0.424 393 K N 3.761 124.201 120.400 0.066 0.000 2.383 393 K HA 0.141 4.440 4.320 -0.036 0.000 0.286 393 K C 0.829 177.407 176.600 -0.037 0.000 1.051 393 K CA 0.060 56.392 56.287 0.076 0.000 0.974 393 K CB 0.789 33.431 32.500 0.237 0.000 0.968 393 K HN 0.450 nan 8.250 nan 0.000 0.475 394 L N 1.876 122.994 121.223 -0.175 0.000 2.416 394 L HA 0.158 4.476 4.340 -0.036 0.000 0.216 394 L C 1.068 177.836 176.870 -0.170 0.000 1.098 394 L CA 0.237 55.017 54.840 -0.099 0.000 0.840 394 L CB -0.204 41.848 42.059 -0.011 0.000 0.981 394 L HN 1.012 nan 8.230 nan 0.000 0.462 395 G N -0.273 108.139 108.800 -0.648 0.000 2.422 395 G HA2 -0.151 3.787 3.960 -0.036 0.000 0.607 395 G HA3 -0.151 3.787 3.960 -0.036 0.000 0.607 395 G C -0.953 173.520 174.900 -0.711 0.000 1.270 395 G CA -0.969 43.738 45.100 -0.655 0.000 0.992 395 G HN -0.115 nan 8.290 nan 0.000 0.499 396 F N 0.379 120.247 119.950 -0.137 0.000 2.427 396 F HA 0.625 5.130 4.527 -0.036 0.000 0.352 396 F C 0.188 175.922 175.800 -0.109 0.000 1.100 396 F CA 0.129 58.156 58.000 0.044 0.000 1.191 396 F CB 1.062 40.147 39.000 0.141 0.000 1.128 396 F HN 0.358 nan 8.300 nan 0.000 0.533 397 Y N 1.970 122.358 120.300 0.148 0.000 2.326 397 Y HA 0.230 4.758 4.550 -0.036 0.000 0.331 397 Y C 0.279 176.258 175.900 0.131 0.000 0.962 397 Y CA -1.339 56.812 58.100 0.085 0.000 1.167 397 Y CB 0.927 39.390 38.460 0.005 0.000 1.148 397 Y HN 0.569 nan 8.280 nan 0.000 0.463 398 E N 2.911 123.236 120.200 0.208 0.000 2.392 398 E HA -0.103 4.226 4.350 -0.036 0.000 0.256 398 E C 1.088 177.828 176.600 0.233 0.000 1.145 398 E CA -0.599 55.926 56.400 0.208 0.000 0.929 398 E CB 0.837 30.621 29.700 0.141 0.000 0.998 398 E HN 0.934 nan 8.360 nan 0.000 0.442 399 W N 2.766 124.107 121.300 0.068 0.000 2.308 399 W HA -0.260 4.379 4.660 -0.036 0.000 0.301 399 W C 1.259 177.795 176.519 0.029 0.000 1.220 399 W CA 2.394 59.764 57.345 0.043 0.000 1.240 399 W CB -0.117 29.362 29.460 0.031 0.000 1.142 399 W HN 0.697 nan 8.180 nan 0.000 0.521 400 T N -1.512 112.992 114.554 -0.083 0.000 3.107 400 T HA 0.070 4.398 4.350 -0.036 0.000 0.249 400 T C 1.133 175.751 174.700 -0.136 0.000 1.096 400 T CA 0.409 62.378 62.100 -0.218 0.000 1.012 400 T CB -0.391 68.441 68.868 -0.059 0.000 0.977 400 T HN 0.113 nan 8.240 nan 0.000 0.527 401 S N 0.886 116.555 115.700 -0.052 0.000 2.645 401 S HA 0.580 5.028 4.470 -0.036 0.000 0.266 401 S C -0.170 174.424 174.600 -0.009 0.000 1.258 401 S CA -1.012 57.192 58.200 0.006 0.000 0.990 401 S CB 1.009 64.266 63.200 0.095 0.000 0.967 401 S HN 0.476 nan 8.310 nan 0.000 0.556 402 R N -0.042 120.473 120.500 0.025 0.000 2.637 402 R HA 0.563 4.881 4.340 -0.036 0.000 0.291 402 R C -1.150 175.184 176.300 0.058 0.000 0.963 402 R CA -0.682 55.404 56.100 -0.023 0.000 0.901 402 R CB 1.585 31.839 30.300 -0.076 0.000 1.160 402 R HN 0.647 nan 8.270 nan 0.000 0.457 403 L N 2.812 123.995 121.223 -0.068 0.000 2.287 403 L HA 0.494 4.812 4.340 -0.036 0.000 0.287 403 L C -0.577 176.225 176.870 -0.114 0.000 1.022 403 L CA -0.627 54.148 54.840 -0.108 0.000 0.814 403 L CB 1.037 42.900 42.059 -0.327 0.000 1.217 403 L HN 0.520 nan 8.230 nan 0.000 0.420 404 R N 3.391 123.867 120.500 -0.040 0.000 2.338 404 R HA 0.574 4.892 4.340 -0.036 0.000 0.317 404 R C -1.259 175.029 176.300 -0.021 0.000 0.968 404 R CA -0.267 55.793 56.100 -0.067 0.000 0.849 404 R CB 1.650 31.933 30.300 -0.029 0.000 1.128 404 R HN 0.673 nan 8.270 nan 0.000 0.448 405 S N 1.726 117.397 115.700 -0.048 0.000 2.570 405 S HA 0.384 4.833 4.470 -0.036 0.000 0.286 405 S C -1.568 173.016 174.600 -0.025 0.000 1.099 405 S CA -0.707 57.506 58.200 0.021 0.000 0.913 405 S CB 1.496 64.712 63.200 0.028 0.000 1.085 405 S HN 0.625 nan 8.310 nan 0.000 0.480 406 H N 0.752 119.856 119.070 0.057 0.000 2.511 406 H HA 0.596 5.130 4.556 -0.036 0.000 0.328 406 H C -0.770 174.613 175.328 0.093 0.000 1.044 406 H CA -0.237 55.862 56.048 0.085 0.000 1.212 406 H CB 0.655 30.456 29.762 0.066 0.000 1.428 406 H HN 0.355 nan 8.280 nan 0.000 0.483 407 I N 2.995 123.690 120.570 0.208 0.000 2.436 407 I HA 0.206 4.354 4.170 -0.036 0.000 0.289 407 I C -0.305 175.895 176.117 0.138 0.000 1.010 407 I CA -1.062 60.338 61.300 0.166 0.000 1.098 407 I CB 1.389 39.504 38.000 0.192 0.000 1.266 407 I HN 0.545 nan 8.210 nan 0.000 0.434 408 N N 6.859 125.607 118.700 0.080 0.000 2.441 408 N HA 0.121 4.839 4.740 -0.036 0.000 0.251 408 N C -2.465 173.036 175.510 -0.015 0.000 1.242 408 N CA -1.294 51.776 53.050 0.034 0.000 0.898 408 N CB -0.008 38.486 38.487 0.012 0.000 1.100 408 N HN 0.251 nan 8.380 nan 0.000 0.443 409 P HA -0.050 nan 4.420 nan 0.000 0.261 409 P C 0.536 177.730 177.300 -0.177 0.000 1.183 409 P CA 0.848 63.897 63.100 -0.085 0.000 0.761 409 P CB 0.098 31.756 31.700 -0.070 0.000 0.785 410 T N -0.787 113.643 114.554 -0.206 0.000 7.578 410 T HA -0.187 4.141 4.350 -0.036 0.000 0.299 410 T C 0.666 175.097 174.700 -0.449 0.000 2.097 410 T CA 0.985 62.802 62.100 -0.472 0.000 3.248 410 T CB -2.315 65.919 68.868 -1.056 0.000 2.014 410 T HN 0.651 nan 8.240 nan 0.000 1.198 411 G N -0.460 108.202 108.800 -0.229 0.000 2.522 411 G HA2 0.607 4.546 3.960 -0.036 0.000 0.304 411 G HA3 0.607 4.546 3.960 -0.036 0.000 0.304 411 G C -0.635 174.215 174.900 -0.083 0.000 1.210 411 G CA -0.022 44.974 45.100 -0.173 0.000 0.960 411 G HN 0.639 nan 8.290 nan 0.000 0.497 412 T N -0.561 113.944 114.554 -0.082 0.000 2.916 412 T HA 0.430 4.758 4.350 -0.036 0.000 0.298 412 T C -0.691 173.993 174.700 -0.028 0.000 1.031 412 T CA -0.297 61.778 62.100 -0.042 0.000 0.993 412 T CB 1.965 70.795 68.868 -0.064 0.000 1.045 412 T HN 0.316 nan 8.240 nan 0.000 0.454 413 V N 3.809 123.724 119.914 0.000 0.000 2.370 413 V HA 0.493 4.591 4.120 -0.036 0.000 0.279 413 V C -0.446 175.648 176.094 0.000 0.000 1.029 413 V CA -0.679 61.625 62.300 0.008 0.000 0.870 413 V CB 1.251 33.089 31.823 0.024 0.000 0.984 413 V HN 0.665 nan 8.190 nan 0.000 0.451 414 L N 7.403 128.626 121.223 -0.001 0.000 2.296 414 L HA 0.674 4.993 4.340 -0.036 0.000 0.286 414 L C -0.700 176.175 176.870 0.009 0.000 1.023 414 L CA 0.237 55.080 54.840 0.003 0.000 0.812 414 L CB 1.203 43.261 42.059 -0.002 0.000 1.223 414 L HN 0.518 nan 8.230 nan 0.000 0.421 415 L N 4.090 125.319 121.223 0.011 0.000 2.333 415 L HA 0.621 4.940 4.340 -0.036 0.000 0.269 415 L C -0.586 176.303 176.870 0.032 0.000 1.010 415 L CA -0.671 54.172 54.840 0.005 0.000 0.818 415 L CB 1.909 43.950 42.059 -0.030 0.000 1.306 415 L HN 0.583 nan 8.230 nan 0.000 0.430 416 Q N 1.688 121.512 119.800 0.040 0.000 2.331 416 Q HA 0.582 4.900 4.340 -0.036 0.000 0.267 416 Q C -1.770 174.283 176.000 0.088 0.000 1.006 416 Q CA -0.798 55.049 55.803 0.074 0.000 0.818 416 Q CB 1.851 30.633 28.738 0.073 0.000 1.276 416 Q HN 0.405 nan 8.270 nan 0.000 0.450 417 L N 3.370 124.673 121.223 0.133 0.000 2.296 417 L HA 0.448 4.766 4.340 -0.036 0.000 0.286 417 L C -0.754 176.238 176.870 0.204 0.000 1.023 417 L CA -0.169 54.761 54.840 0.150 0.000 0.812 417 L CB 1.743 43.893 42.059 0.152 0.000 1.223 417 L HN 0.627 nan 8.230 nan 0.000 0.421 418 E N 2.244 122.567 120.200 0.206 0.000 2.145 418 E HA 0.275 4.603 4.350 -0.036 0.000 0.270 418 E C -0.435 176.301 176.600 0.227 0.000 0.906 418 E CA -0.456 56.066 56.400 0.204 0.000 0.761 418 E CB 1.161 30.964 29.700 0.171 0.000 1.116 418 E HN 0.371 nan 8.360 nan 0.000 0.408 419 N N 2.014 120.846 118.700 0.219 0.000 2.483 419 N HA -0.052 4.666 4.740 -0.036 0.000 0.264 419 N C 0.785 176.413 175.510 0.198 0.000 1.197 419 N CA 0.407 53.583 53.050 0.210 0.000 0.927 419 N CB 1.042 39.646 38.487 0.195 0.000 1.065 419 N HN 0.598 nan 8.380 nan 0.000 0.461 420 T N 2.003 116.693 114.554 0.226 0.000 2.881 420 T HA -0.151 4.177 4.350 -0.036 0.000 0.270 420 T C 1.991 176.781 174.700 0.150 0.000 1.068 420 T CA 1.101 63.342 62.100 0.236 0.000 1.131 420 T CB -0.018 69.010 68.868 0.267 0.000 0.871 420 T HN 0.550 nan 8.240 nan 0.000 0.479 421 M N 0.934 120.604 119.600 0.117 0.000 2.175 421 M HA -0.054 4.404 4.480 -0.036 0.000 0.264 421 M C 2.654 178.998 176.300 0.074 0.000 1.063 421 M CA 1.781 57.128 55.300 0.079 0.000 1.119 421 M CB -0.352 32.286 32.600 0.062 0.000 1.377 421 M HN 0.336 nan 8.290 nan 0.000 0.415 422 Q N 0.899 120.752 119.800 0.088 0.000 2.119 422 Q HA -0.120 4.199 4.340 -0.036 0.000 0.201 422 Q C 1.738 177.779 176.000 0.068 0.000 0.972 422 Q CA 1.835 57.684 55.803 0.076 0.000 0.847 422 Q CB -0.230 28.561 28.738 0.087 0.000 0.903 422 Q HN 0.489 nan 8.270 nan 0.000 0.433 423 M N 0.261 119.913 119.600 0.087 0.000 2.086 423 M HA -0.133 4.325 4.480 -0.036 0.000 0.261 423 M C 2.392 178.725 176.300 0.055 0.000 1.067 423 M CA 1.933 57.276 55.300 0.072 0.000 1.116 423 M CB -0.399 32.264 32.600 0.106 0.000 1.348 423 M HN 0.417 nan 8.290 nan 0.000 0.407 424 S N 0.516 116.253 115.700 0.061 0.000 2.383 424 S HA -0.059 4.389 4.470 -0.036 0.000 0.227 424 S C 0.942 175.560 174.600 0.030 0.000 1.026 424 S CA 0.237 58.462 58.200 0.041 0.000 0.981 424 S CB -0.719 62.503 63.200 0.038 0.000 0.818 424 S HN 0.381 nan 8.310 nan 0.000 0.472 425 L N 3.432 124.675 121.223 0.033 0.000 2.536 425 L HA 0.297 4.615 4.340 -0.036 0.000 0.282 425 L C 0.238 177.121 176.870 0.022 0.000 1.147 425 L CA 0.135 54.990 54.840 0.026 0.000 0.936 425 L CB -0.963 41.113 42.059 0.028 0.000 1.279 425 L HN 0.219 nan 8.230 nan 0.000 0.461 426 K N 0.000 120.410 120.400 0.017 0.000 2.780 426 K HA 0.000 4.298 4.320 -0.036 0.000 0.191 426 K CA 0.000 56.295 56.287 0.013 0.000 0.838 426 K CB 0.000 32.507 32.500 0.011 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543