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 2nqa_1_B DATA FIRST_RESID 23 DATA SEQUENCE NALKYLGQDF KTLRQQCLDS GVLFKDPEFP AXPSALGYKD LGPGXPQTQG DATA SEQUENCE IIWKRPTELX PSPQFIVGGA TRTDIXQGGL GDCWLLAAIA SLTLNEELLY DATA SEQUENCE RVVPRDQDFQ ENYAGIFHFQ FWQYGEWVEV VIDDRLPTKN GQLLFLHSEQ DATA SEQUENCE GNEFWSALLE KAYAKLNGXY EALAGGSTVE GFEDFTGGXS EFYDLKKPPA DATA SEQUENCE NLYQIIRKAL XAGSLLGCSI DVYSAAEAEA ITSQKLVKSH AYSVTGVEEV DATA SEQUENCE NFQGHPEKLI RLRNPWGEXE WSGAWSDDAP EWNHIDPRRK EELDKKVEDG DATA SEQUENCE EFWMSLSDFV RQFSRLEICN L 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 23 N HA 0.000 nan 4.740 nan 0.000 0.220 23 N C 0.000 175.550 175.510 0.066 0.000 1.280 23 N CA 0.000 53.076 53.050 0.043 0.000 0.885 23 N CB 0.000 38.499 38.487 0.020 0.000 1.341 24 A N 1.635 124.504 122.820 0.082 0.000 2.555 24 A HA 0.195 4.515 4.320 0.001 0.000 0.233 24 A C 0.434 178.070 177.584 0.086 0.000 1.060 24 A CA 0.025 52.136 52.037 0.123 0.000 0.759 24 A CB -0.017 19.071 19.000 0.146 0.000 0.995 24 A HN 0.672 nan 8.150 nan 0.000 0.506 25 L N 1.470 122.745 121.223 0.086 0.000 2.416 25 L HA 0.244 4.585 4.340 0.001 0.000 0.272 25 L C 0.244 177.174 176.870 0.099 0.000 1.161 25 L CA -0.046 54.842 54.840 0.079 0.000 0.845 25 L CB 0.405 42.511 42.059 0.078 0.000 1.119 25 L HN 0.671 nan 8.230 nan 0.000 0.464 26 K N 5.267 125.720 120.400 0.087 0.000 2.284 26 K HA 0.105 4.426 4.320 0.001 0.000 0.287 26 K C -0.989 175.692 176.600 0.136 0.000 1.081 26 K CA -0.478 55.868 56.287 0.099 0.000 0.910 26 K CB 0.514 33.049 32.500 0.058 0.000 1.088 26 K HN 0.415 nan 8.250 nan 0.000 0.478 27 Y N 4.462 124.788 120.300 0.043 0.000 2.729 27 Y HA -0.118 4.433 4.550 0.001 0.000 0.331 27 Y C 0.727 176.664 175.900 0.062 0.000 1.208 27 Y CA 0.438 58.570 58.100 0.054 0.000 1.521 27 Y CB -0.093 38.397 38.460 0.051 0.000 1.233 27 Y HN 0.682 nan 8.280 nan 0.000 0.539 28 L N 5.407 126.380 121.223 -0.417 0.000 4.232 28 L HA -0.317 4.024 4.340 0.001 0.000 0.415 28 L C 1.191 177.988 176.870 -0.123 0.000 1.168 28 L CA 0.787 55.419 54.840 -0.347 0.000 0.966 28 L CB -1.921 39.851 42.059 -0.479 0.000 2.052 28 L HN 1.129 nan 8.230 nan 0.000 0.887 29 G N -0.292 108.474 108.800 -0.056 0.000 2.203 29 G HA2 -0.322 3.638 3.960 0.001 0.000 0.263 29 G HA3 -0.322 3.638 3.960 0.001 0.000 0.263 29 G C 0.177 175.075 174.900 -0.004 0.000 1.012 29 G CA 0.716 45.806 45.100 -0.017 0.000 0.749 29 G HN 0.576 nan 8.290 nan 0.000 0.512 30 Q N 0.161 119.970 119.800 0.014 0.000 2.296 30 Q HA 0.399 4.740 4.340 0.001 0.000 0.257 30 Q C -0.776 175.236 176.000 0.020 0.000 0.942 30 Q CA -0.483 55.338 55.803 0.030 0.000 0.939 30 Q CB 1.053 29.842 28.738 0.085 0.000 1.198 30 Q HN 0.284 nan 8.270 nan 0.000 0.429 31 D N 2.404 122.788 120.400 -0.026 0.000 2.329 31 D HA 0.034 4.674 4.640 0.001 0.000 0.232 31 D C 0.146 176.385 176.300 -0.101 0.000 1.088 31 D CA -0.435 53.537 54.000 -0.046 0.000 0.835 31 D CB 0.553 41.314 40.800 -0.065 0.000 1.078 31 D HN 0.392 nan 8.370 nan 0.000 0.495 32 F N 4.642 124.443 119.950 -0.248 0.000 2.025 32 F HA -0.176 4.352 4.527 0.001 0.000 0.297 32 F C 1.842 177.421 175.800 -0.368 0.000 1.132 32 F CA 1.751 59.528 58.000 -0.371 0.000 1.191 32 F CB 0.026 38.687 39.000 -0.566 0.000 0.963 32 F HN 0.367 nan 8.300 nan 0.000 0.481 33 K N -0.675 119.459 120.400 -0.444 0.000 2.057 33 K HA -0.165 4.155 4.320 0.001 0.000 0.207 33 K C 2.128 178.473 176.600 -0.426 0.000 1.049 33 K CA 2.095 58.070 56.287 -0.519 0.000 0.931 33 K CB -0.526 31.826 32.500 -0.247 0.000 0.714 33 K HN 0.560 nan 8.250 nan 0.000 0.440 34 T N -0.497 113.879 114.554 -0.297 0.000 2.857 34 T HA -0.036 4.314 4.350 0.001 0.000 0.266 34 T C 1.976 176.512 174.700 -0.273 0.000 1.048 34 T CA 0.626 62.583 62.100 -0.238 0.000 1.139 34 T CB -0.326 68.449 68.868 -0.155 0.000 0.874 34 T HN 0.056 nan 8.240 nan 0.000 0.455 35 L N 0.461 121.483 121.223 -0.335 0.000 2.083 35 L HA 0.031 4.372 4.340 0.001 0.000 0.209 35 L C 3.233 179.819 176.870 -0.472 0.000 1.083 35 L CA 1.432 56.039 54.840 -0.388 0.000 0.752 35 L CB -0.516 41.226 42.059 -0.529 0.000 0.899 35 L HN 0.251 nan 8.230 nan 0.000 0.433 36 R N -0.093 120.031 120.500 -0.627 0.000 2.081 36 R HA -0.232 4.109 4.340 0.001 0.000 0.235 36 R C 2.346 178.400 176.300 -0.410 0.000 1.131 36 R CA 1.685 57.406 56.100 -0.632 0.000 0.960 36 R CB -0.062 29.653 30.300 -0.974 0.000 0.856 36 R HN 0.205 nan 8.270 nan 0.000 0.436 37 Q N 0.517 120.103 119.800 -0.356 0.000 2.123 37 Q HA -0.126 4.215 4.340 0.001 0.000 0.199 37 Q C 1.962 177.856 176.000 -0.177 0.000 0.966 37 Q CA 1.682 57.342 55.803 -0.239 0.000 0.845 37 Q CB 0.072 28.685 28.738 -0.207 0.000 0.907 37 Q HN 0.418 nan 8.270 nan 0.000 0.439 38 Q N -1.105 118.591 119.800 -0.173 0.000 2.077 38 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 38 Q C 2.280 178.222 176.000 -0.097 0.000 0.989 38 Q CA 1.764 57.497 55.803 -0.118 0.000 0.853 38 Q CB -0.266 28.410 28.738 -0.104 0.000 0.907 38 Q HN 0.473 nan 8.270 nan 0.000 0.418 39 C N 0.147 119.375 119.300 -0.121 0.000 2.446 39 C HA -0.101 4.360 4.460 0.001 0.000 0.277 39 C C 2.588 177.522 174.990 -0.094 0.000 1.275 39 C CA 0.412 59.378 59.018 -0.087 0.000 1.727 39 C CB -0.976 26.708 27.740 -0.093 0.000 2.010 39 C HN 0.467 nan 8.230 nan 0.000 0.486 40 L N 0.790 121.936 121.223 -0.129 0.000 2.017 40 L HA -0.153 4.188 4.340 0.001 0.000 0.208 40 L C 2.325 179.151 176.870 -0.073 0.000 1.073 40 L CA 1.552 56.329 54.840 -0.105 0.000 0.745 40 L CB -0.766 41.217 42.059 -0.126 0.000 0.894 40 L HN 0.284 nan 8.230 nan 0.000 0.432 41 D N -0.518 119.836 120.400 -0.077 0.000 2.144 41 D HA -0.155 4.485 4.640 0.001 0.000 0.199 41 D C 2.381 178.656 176.300 -0.043 0.000 0.984 41 D CA 1.296 55.261 54.000 -0.058 0.000 0.834 41 D CB -0.119 40.643 40.800 -0.063 0.000 0.955 41 D HN 0.109 nan 8.370 nan 0.000 0.465 42 S N -0.987 114.688 115.700 -0.042 0.000 2.423 42 S HA 0.081 4.551 4.470 0.001 0.000 0.231 42 S C 1.644 176.232 174.600 -0.020 0.000 1.014 42 S CA 0.957 59.142 58.200 -0.027 0.000 0.965 42 S CB -0.018 63.170 63.200 -0.021 0.000 0.785 42 S HN 0.495 nan 8.310 nan 0.000 0.495 43 G N 1.204 109.989 108.800 -0.026 0.000 2.160 43 G HA2 -0.247 3.714 3.960 0.001 0.000 0.251 43 G HA3 -0.247 3.714 3.960 0.001 0.000 0.251 43 G C 0.241 175.137 174.900 -0.006 0.000 1.008 43 G CA 0.453 45.544 45.100 -0.015 0.000 0.724 43 G HN 0.933 nan 8.290 nan 0.000 0.514 44 V N -2.467 117.440 119.914 -0.011 0.000 3.211 44 V HA 0.886 5.006 4.120 0.001 0.000 0.319 44 V C 0.751 176.838 176.094 -0.011 0.000 1.096 44 V CA -1.588 60.712 62.300 -0.000 0.000 1.029 44 V CB 1.820 33.647 31.823 0.008 0.000 1.137 44 V HN 0.321 nan 8.190 nan 0.000 0.453 45 L N 1.813 123.040 121.223 0.006 0.000 2.309 45 L HA 0.449 4.789 4.340 0.001 0.000 0.282 45 L C -0.150 176.762 176.870 0.069 0.000 1.036 45 L CA -0.523 54.317 54.840 -0.000 0.000 0.806 45 L CB 1.409 43.480 42.059 0.021 0.000 1.220 45 L HN 0.755 nan 8.230 nan 0.000 0.429 46 F N 3.969 123.867 119.950 -0.086 0.000 2.602 46 F HA 0.026 4.554 4.527 0.001 0.000 0.385 46 F C 0.085 175.891 175.800 0.010 0.000 1.063 46 F CA -0.189 57.785 58.000 -0.043 0.000 1.233 46 F CB 0.101 39.073 39.000 -0.047 0.000 1.067 46 F HN 0.319 nan 8.300 nan 0.000 0.564 47 K N 5.259 125.399 120.400 -0.434 0.000 2.425 47 K HA 0.113 4.434 4.320 0.001 0.000 0.259 47 K C -0.960 175.065 176.600 -0.958 0.000 0.978 47 K CA -0.957 55.002 56.287 -0.545 0.000 0.883 47 K CB 1.035 33.385 32.500 -0.250 0.000 1.110 47 K HN 0.485 nan 8.250 nan 0.000 0.436 48 D N 5.098 124.824 120.400 -1.123 0.000 2.402 48 D HA -0.015 4.626 4.640 0.001 0.000 0.268 48 D C -1.224 174.934 176.300 -0.236 0.000 1.294 48 D CA -1.646 51.928 54.000 -0.710 0.000 0.945 48 D CB 1.005 41.700 40.800 -0.175 0.000 1.112 48 D HN 0.282 nan 8.370 nan 0.000 0.517 49 P HA -0.053 nan 4.420 nan 0.000 0.233 49 P C 0.341 177.659 177.300 0.029 0.000 1.167 49 P CA 0.618 63.696 63.100 -0.037 0.000 0.770 49 P CB 0.559 32.260 31.700 0.002 0.000 0.837 50 E N -1.522 118.735 120.200 0.095 0.000 2.481 50 E HA 0.143 4.494 4.350 0.001 0.000 0.198 50 E C -0.216 176.561 176.600 0.295 0.000 1.027 50 E CA -0.091 56.401 56.400 0.154 0.000 0.900 50 E CB 0.073 29.855 29.700 0.138 0.000 0.993 50 E HN 0.231 nan 8.360 nan 0.000 0.482 51 F N 1.662 121.632 119.950 0.033 0.000 2.946 51 F HA 0.299 4.826 4.527 0.001 0.000 0.375 51 F C -2.737 173.026 175.800 -0.061 0.000 1.320 51 F CA -2.766 55.258 58.000 0.039 0.000 1.181 51 F CB 0.902 39.968 39.000 0.111 0.000 2.051 51 F HN -0.251 nan 8.300 nan 0.000 0.622 52 P HA 0.270 nan 4.420 nan 0.000 0.265 52 P C 0.022 176.928 177.300 -0.657 0.000 1.193 52 P CA 0.144 63.039 63.100 -0.341 0.000 0.765 52 P CB 0.756 32.323 31.700 -0.222 0.000 0.823 56 S N 0.857 116.620 115.700 0.104 0.000 2.383 56 S HA -0.074 4.397 4.470 0.001 0.000 0.229 56 S C 1.983 176.675 174.600 0.153 0.000 1.030 56 S CA 1.258 59.530 58.200 0.119 0.000 1.002 56 S CB -0.825 62.424 63.200 0.080 0.000 0.829 56 S HN 0.319 nan 8.310 nan 0.000 0.467 57 A N 1.054 123.907 122.820 0.055 0.000 2.119 57 A HA 0.318 4.639 4.320 0.001 0.000 0.217 57 A C 2.164 179.992 177.584 0.407 0.000 1.153 57 A CA 0.824 52.855 52.037 -0.010 0.000 0.692 57 A CB -0.545 18.058 19.000 -0.662 0.000 0.799 57 A HN 0.572 nan 8.150 nan 0.000 0.458 58 L N -2.166 119.297 121.223 0.399 0.000 2.130 58 L HA 0.363 4.704 4.340 0.001 0.000 0.200 58 L C 1.548 178.542 176.870 0.206 0.000 1.075 58 L CA 0.796 55.871 54.840 0.392 0.000 0.768 58 L CB -0.355 41.888 42.059 0.306 0.000 0.933 58 L HN 0.559 nan 8.230 nan 0.000 0.451 59 G N -1.789 107.092 108.800 0.135 0.000 2.403 59 G HA2 -0.072 3.889 3.960 0.001 0.000 0.223 59 G HA3 -0.072 3.889 3.960 0.001 0.000 0.223 59 G C -0.769 174.169 174.900 0.062 0.000 1.287 59 G CA 0.028 45.113 45.100 -0.026 0.000 0.982 59 G HN 0.100 nan 8.290 nan 0.000 0.471 60 Y N -1.714 118.642 120.300 0.094 0.000 2.550 60 Y HA 0.578 5.129 4.550 0.001 0.000 0.275 60 Y C 1.786 177.721 175.900 0.059 0.000 1.148 60 Y CA 0.681 58.825 58.100 0.074 0.000 1.200 60 Y CB 0.518 39.018 38.460 0.067 0.000 1.299 60 Y HN 0.602 nan 8.280 nan 0.000 0.509 61 K N 0.628 121.098 120.400 0.116 0.000 2.572 61 K HA 0.094 4.414 4.320 0.001 0.000 0.234 61 K C 0.582 177.201 176.600 0.031 0.000 1.374 61 K CA 0.769 57.126 56.287 0.117 0.000 0.771 61 K CB 0.128 32.740 32.500 0.186 0.000 1.738 61 K HN -0.011 nan 8.250 nan 0.000 0.388 62 D N 1.383 121.775 120.400 -0.014 0.000 2.264 62 D HA -0.046 4.595 4.640 0.001 0.000 0.208 62 D C 1.153 177.443 176.300 -0.018 0.000 0.966 62 D CA 0.988 54.979 54.000 -0.016 0.000 0.864 62 D CB 0.352 41.137 40.800 -0.025 0.000 0.933 62 D HN 0.278 nan 8.370 nan 0.000 0.499 63 L N -0.442 120.753 121.223 -0.047 0.000 3.358 63 L HA 0.367 4.708 4.340 0.001 0.000 0.301 63 L C 1.057 177.941 176.870 0.024 0.000 1.276 63 L CA -0.525 54.315 54.840 -0.000 0.000 1.028 63 L CB 1.096 43.157 42.059 0.004 0.000 1.421 63 L HN -0.206 nan 8.230 nan 0.000 0.604 64 G N 0.350 109.169 108.800 0.032 0.000 2.557 64 G HA2 0.431 4.392 3.960 0.001 0.000 0.292 64 G HA3 0.431 4.392 3.960 0.001 0.000 0.292 64 G C -2.525 172.418 174.900 0.073 0.000 1.237 64 G CA -1.280 43.866 45.100 0.077 0.000 0.978 64 G HN -0.093 nan 8.290 nan 0.000 0.498 65 P HA 0.264 nan 4.420 nan 0.000 0.257 65 P C 0.712 178.042 177.300 0.050 0.000 1.162 65 P CA 1.858 64.996 63.100 0.064 0.000 0.762 65 P CB 0.186 31.925 31.700 0.064 0.000 0.753 69 Q N 1.566 121.359 119.800 -0.012 0.000 2.297 69 Q HA -0.011 4.329 4.340 0.001 0.000 0.204 69 Q C 1.386 177.368 176.000 -0.030 0.000 0.962 69 Q CA 2.067 57.858 55.803 -0.019 0.000 0.879 69 Q CB -0.362 28.378 28.738 0.004 0.000 0.947 69 Q HN 0.542 nan 8.270 nan 0.000 0.462 70 T N -3.225 111.320 114.554 -0.015 0.000 3.069 70 T HA 0.185 4.536 4.350 0.001 0.000 0.252 70 T C 0.386 175.069 174.700 -0.029 0.000 1.053 70 T CA -0.334 61.754 62.100 -0.020 0.000 0.964 70 T CB 0.156 69.037 68.868 0.022 0.000 1.005 70 T HN 0.035 nan 8.240 nan 0.000 0.532 71 Q N 1.739 121.520 119.800 -0.031 0.000 2.286 71 Q HA 0.476 4.817 4.340 0.001 0.000 0.267 71 Q C 1.171 177.142 176.000 -0.048 0.000 1.028 71 Q CA 1.097 56.884 55.803 -0.028 0.000 0.901 71 Q CB -0.039 28.686 28.738 -0.023 0.000 1.183 71 Q HN 0.608 nan 8.270 nan 0.000 0.392 72 G N 4.136 112.913 108.800 -0.039 0.000 2.149 72 G HA2 -0.246 3.715 3.960 0.001 0.000 0.235 72 G HA3 -0.246 3.715 3.960 0.001 0.000 0.235 72 G C -0.005 174.845 174.900 -0.083 0.000 1.018 72 G CA 0.000 45.070 45.100 -0.050 0.000 0.728 72 G HN 0.612 nan 8.290 nan 0.000 0.508 73 I N 0.848 121.361 120.570 -0.094 0.000 2.452 73 I HA 0.307 4.477 4.170 0.001 0.000 0.287 73 I C 0.757 176.815 176.117 -0.099 0.000 1.079 73 I CA 0.103 61.302 61.300 -0.169 0.000 1.387 73 I CB 0.537 38.403 38.000 -0.224 0.000 1.404 73 I HN 0.044 nan 8.210 nan 0.000 0.522 74 I N 5.881 126.373 120.570 -0.131 0.000 2.406 74 I HA 0.233 4.403 4.170 0.001 0.000 0.290 74 I C -0.857 175.224 176.117 -0.059 0.000 0.999 74 I CA -0.587 60.703 61.300 -0.017 0.000 1.124 74 I CB 1.193 39.190 38.000 -0.005 0.000 1.289 74 I HN 0.441 nan 8.210 nan 0.000 0.441 75 W N 6.410 127.698 121.300 -0.019 0.000 2.304 75 W HA 0.430 5.091 4.660 0.001 0.000 0.313 75 W C -0.023 176.506 176.519 0.017 0.000 1.323 75 W CA -0.276 57.072 57.345 0.004 0.000 1.223 75 W CB 0.486 29.959 29.460 0.021 0.000 1.237 75 W HN 0.207 nan 8.180 nan 0.000 0.535 76 K N 3.325 123.847 120.400 0.204 0.000 2.468 76 K HA 0.454 4.775 4.320 0.001 0.000 0.252 76 K C -0.213 176.482 176.600 0.158 0.000 0.932 76 K CA -1.213 55.160 56.287 0.144 0.000 0.794 76 K CB 2.397 34.935 32.500 0.062 0.000 1.241 76 K HN 0.329 nan 8.250 nan 0.000 0.428 77 R N 1.869 122.466 120.500 0.161 0.000 2.641 77 R HA 0.074 4.415 4.340 0.001 0.000 0.269 77 R C -1.798 174.494 176.300 -0.015 0.000 1.074 77 R CA -1.635 54.565 56.100 0.167 0.000 1.133 77 R CB 0.054 30.510 30.300 0.260 0.000 1.029 77 R HN 0.287 nan 8.270 nan 0.000 0.488 78 P HA -0.169 nan 4.420 nan 0.000 0.219 78 P C 1.035 178.005 177.300 -0.550 0.000 1.146 78 P CA 1.375 63.966 63.100 -0.849 0.000 0.808 78 P CB 0.085 30.730 31.700 -1.758 0.000 0.779 79 T N -3.479 110.915 114.554 -0.267 0.000 2.962 79 T HA -0.077 4.274 4.350 0.001 0.000 0.270 79 T C 1.558 176.229 174.700 -0.049 0.000 1.088 79 T CA 1.030 63.047 62.100 -0.138 0.000 1.127 79 T CB -0.650 68.227 68.868 0.015 0.000 0.883 79 T HN 0.230 nan 8.240 nan 0.000 0.493 80 E N 0.152 120.340 120.200 -0.020 0.000 2.340 80 E HA 0.299 4.650 4.350 0.001 0.000 0.194 80 E C 0.673 177.268 176.600 -0.009 0.000 0.996 80 E CA -0.144 56.261 56.400 0.008 0.000 0.869 80 E CB 0.132 29.858 29.700 0.043 0.000 0.835 80 E HN 0.482 nan 8.360 nan 0.000 0.493 84 S N 2.347 118.033 115.700 -0.024 0.000 2.486 84 S HA 0.362 4.833 4.470 0.001 0.000 0.144 84 S C -2.779 171.802 174.600 -0.033 0.000 1.542 84 S CA -0.688 57.501 58.200 -0.018 0.000 1.262 84 S CB 1.850 65.061 63.200 0.018 0.000 1.462 84 S HN 0.184 nan 8.310 nan 0.000 0.381 85 P HA 0.233 nan 4.420 nan 0.000 0.271 85 P C -0.825 176.389 177.300 -0.143 0.000 1.218 85 P CA -0.164 62.776 63.100 -0.266 0.000 0.780 85 P CB 0.635 31.760 31.700 -0.958 0.000 0.901 86 Q N 1.458 121.358 119.800 0.166 0.000 2.345 86 Q HA 0.269 4.610 4.340 0.001 0.000 0.268 86 Q C 0.271 176.718 176.000 0.745 0.000 1.054 86 Q CA -0.710 55.352 55.803 0.431 0.000 0.835 86 Q CB 1.565 30.484 28.738 0.301 0.000 1.339 86 Q HN 0.397 nan 8.270 nan 0.000 0.447 87 F N 1.279 121.650 119.950 0.703 0.000 2.094 87 F HA 0.186 4.714 4.527 0.001 0.000 0.291 87 F C 0.420 176.550 175.800 0.550 0.000 1.109 87 F CA 0.950 59.349 58.000 0.665 0.000 1.221 87 F CB 0.513 39.792 39.000 0.466 0.000 1.014 87 F HN 0.458 nan 8.300 nan 0.000 0.473 88 I N 0.550 121.363 120.570 0.406 0.000 2.509 88 I HA 0.357 4.528 4.170 0.001 0.000 0.293 88 I C -1.375 174.861 176.117 0.199 0.000 1.020 88 I CA -0.923 60.496 61.300 0.198 0.000 1.088 88 I CB 2.256 40.266 38.000 0.017 0.000 1.267 88 I HN -0.421 nan 8.210 nan 0.000 0.430 89 V N 4.396 124.410 119.914 0.167 0.000 2.447 89 V HA 0.480 4.600 4.120 0.001 0.000 0.292 89 V C 0.599 176.749 176.094 0.094 0.000 1.021 89 V CA -0.483 61.893 62.300 0.126 0.000 0.850 89 V CB 1.222 33.115 31.823 0.116 0.000 1.005 89 V HN 1.059 nan 8.190 nan 0.000 0.426 90 G N 3.544 112.386 108.800 0.070 0.000 2.295 90 G HA2 0.218 4.179 3.960 0.001 0.000 0.287 90 G HA3 0.218 4.179 3.960 0.001 0.000 0.287 90 G C 0.747 175.676 174.900 0.049 0.000 1.055 90 G CA 0.473 45.605 45.100 0.053 0.000 0.922 90 G HN 2.382 nan 8.290 nan 0.000 0.503 91 G N -1.777 107.045 108.800 0.037 0.000 2.690 91 G HA2 0.470 4.431 3.960 0.001 0.000 0.686 91 G HA3 0.470 4.431 3.960 0.001 0.000 0.686 91 G C 0.087 174.958 174.900 -0.049 0.000 1.277 91 G CA 0.579 45.691 45.100 0.019 0.000 0.799 91 G HN 2.240 nan 8.290 nan 0.000 0.613 92 A N 1.235 123.940 122.820 -0.191 0.000 2.478 92 A HA 0.855 5.176 4.320 0.001 0.000 0.327 92 A C 0.823 178.268 177.584 -0.231 0.000 1.431 92 A CA 1.018 52.684 52.037 -0.618 0.000 1.014 92 A CB -0.107 18.110 19.000 -1.305 0.000 1.143 92 A HN 2.305 nan 8.150 nan 0.000 0.532 93 T N -1.222 113.395 114.554 0.105 0.000 2.907 93 T HA 0.473 4.823 4.350 0.001 0.000 0.290 93 T C 1.106 175.908 174.700 0.170 0.000 1.066 93 T CA -0.602 61.556 62.100 0.096 0.000 1.012 93 T CB 1.243 70.143 68.868 0.054 0.000 1.184 93 T HN 0.645 nan 8.240 nan 0.000 0.522 94 R N 0.090 120.628 120.500 0.064 0.000 2.189 94 R HA -0.072 4.269 4.340 0.001 0.000 0.223 94 R C 1.654 177.957 176.300 0.004 0.000 1.092 94 R CA 1.841 57.955 56.100 0.023 0.000 0.989 94 R CB -1.624 28.648 30.300 -0.047 0.000 0.876 94 R HN 0.794 nan 8.270 nan 0.000 0.457 95 T N -0.925 113.641 114.554 0.020 0.000 2.977 95 T HA -0.080 4.270 4.350 0.001 0.000 0.271 95 T C 0.739 175.435 174.700 -0.006 0.000 1.105 95 T CA 1.286 63.390 62.100 0.007 0.000 1.116 95 T CB -0.160 68.721 68.868 0.021 0.000 0.878 95 T HN 0.244 nan 8.240 nan 0.000 0.509 96 D N 0.464 120.879 120.400 0.026 0.000 2.340 96 D HA 0.213 4.853 4.640 0.001 0.000 0.220 96 D C 0.669 176.826 176.300 -0.238 0.000 1.039 96 D CA 0.027 53.996 54.000 -0.051 0.000 0.866 96 D CB 0.195 41.078 40.800 0.138 0.000 0.913 96 D HN 0.390 nan 8.370 nan 0.000 0.523 100 G N 0.448 109.345 108.800 0.162 0.000 2.695 100 G HA2 0.525 4.486 3.960 0.001 0.000 0.213 100 G HA3 0.525 4.486 3.960 0.001 0.000 0.213 100 G C 0.151 175.124 174.900 0.121 0.000 1.406 100 G CA -0.183 45.040 45.100 0.205 0.000 1.049 100 G HN 0.613 nan 8.290 nan 0.000 0.573 101 G N -0.502 108.381 108.800 0.138 0.000 3.197 101 G HA2 0.437 4.398 3.960 0.001 0.000 0.257 101 G HA3 0.437 4.398 3.960 0.001 0.000 0.257 101 G C -0.781 174.222 174.900 0.172 0.000 0.835 101 G CA 0.201 45.360 45.100 0.099 0.000 2.001 101 G HN 0.545 nan 8.290 nan 0.000 0.625 102 L N 0.322 121.594 121.223 0.081 0.000 2.641 102 L HA 0.583 4.924 4.340 0.001 0.000 0.261 102 L C 0.428 177.304 176.870 0.011 0.000 0.926 102 L CA -0.486 54.331 54.840 -0.038 0.000 0.917 102 L CB 1.678 43.572 42.059 -0.274 0.000 1.361 102 L HN 0.097 nan 8.230 nan 0.000 0.417 103 G N 1.831 110.639 108.800 0.013 0.000 3.375 103 G HA2 0.118 4.078 3.960 0.001 0.000 0.247 103 G HA3 0.118 4.078 3.960 0.001 0.000 0.247 103 G C 0.010 174.946 174.900 0.061 0.000 1.343 103 G CA 0.313 45.456 45.100 0.072 0.000 1.368 103 G HN 0.743 nan 8.290 nan 0.000 0.549 104 D N -0.103 120.317 120.400 0.034 0.000 3.060 104 D HA -0.004 4.637 4.640 0.001 0.000 0.245 104 D C 1.810 178.112 176.300 0.003 0.000 1.274 104 D CA -0.531 53.476 54.000 0.012 0.000 0.864 104 D CB -0.820 39.963 40.800 -0.029 0.000 1.073 104 D HN 0.252 nan 8.370 nan 0.000 0.473 105 C N -2.831 116.493 119.300 0.039 0.000 2.440 105 C HA 0.016 4.477 4.460 0.001 0.000 0.278 105 C C 2.381 177.280 174.990 -0.151 0.000 1.295 105 C CA -0.212 58.774 59.018 -0.053 0.000 1.738 105 C CB -1.868 25.828 27.740 -0.072 0.000 1.987 105 C HN 0.639 nan 8.230 nan 0.000 0.492 106 W N 1.908 123.079 121.300 -0.214 0.000 2.335 106 W HA -0.089 4.572 4.660 0.001 0.000 0.311 106 W C 2.329 178.632 176.519 -0.360 0.000 1.213 106 W CA 1.619 58.811 57.345 -0.255 0.000 1.274 106 W CB -0.566 28.773 29.460 -0.201 0.000 1.148 106 W HN 0.304 nan 8.180 nan 0.000 0.498 107 L N 0.633 121.756 121.223 -0.167 0.000 1.989 107 L HA -0.209 4.131 4.340 0.001 0.000 0.211 107 L C 2.179 178.677 176.870 -0.620 0.000 1.071 107 L CA 2.036 56.577 54.840 -0.498 0.000 0.749 107 L CB -1.338 40.541 42.059 -0.300 0.000 0.890 107 L HN 0.053 nan 8.230 nan 0.000 0.431 108 L N -0.323 120.663 121.223 -0.396 0.000 2.156 108 L HA -0.004 4.337 4.340 0.001 0.000 0.208 108 L C 2.611 179.250 176.870 -0.385 0.000 1.095 108 L CA 1.692 56.336 54.840 -0.327 0.000 0.770 108 L CB -1.456 40.484 42.059 -0.199 0.000 0.914 108 L HN 0.357 nan 8.230 nan 0.000 0.439 109 A N -0.685 121.847 122.820 -0.480 0.000 1.930 109 A HA -0.071 4.250 4.320 0.001 0.000 0.217 109 A C 2.517 179.743 177.584 -0.597 0.000 1.175 109 A CA 1.433 53.175 52.037 -0.491 0.000 0.627 109 A CB -0.780 17.926 19.000 -0.489 0.000 0.815 109 A HN 0.351 nan 8.150 nan 0.000 0.443 110 A N 0.161 122.422 122.820 -0.931 0.000 1.908 110 A HA -0.138 4.183 4.320 0.001 0.000 0.218 110 A C 2.110 179.338 177.584 -0.593 0.000 1.181 110 A CA 1.706 53.101 52.037 -1.071 0.000 0.627 110 A CB -0.618 17.149 19.000 -2.056 0.000 0.818 110 A HN 0.513 nan 8.150 nan 0.000 0.445 111 I N -0.533 119.771 120.570 -0.443 0.000 2.286 111 I HA -0.198 3.973 4.170 0.001 0.000 0.245 111 I C 2.971 179.037 176.117 -0.085 0.000 1.104 111 I CA 0.852 62.070 61.300 -0.137 0.000 1.397 111 I CB -0.400 37.555 38.000 -0.074 0.000 1.072 111 I HN 0.341 nan 8.210 nan 0.000 0.417 112 A N 0.335 123.059 122.820 -0.160 0.000 1.883 112 A HA -0.235 4.085 4.320 0.001 0.000 0.217 112 A C 2.504 180.005 177.584 -0.139 0.000 1.186 112 A CA 2.406 54.365 52.037 -0.129 0.000 0.624 112 A CB -0.876 18.018 19.000 -0.178 0.000 0.822 112 A HN 0.372 nan 8.150 nan 0.000 0.444 113 S N -0.639 114.939 115.700 -0.204 0.000 2.353 113 S HA -0.178 4.292 4.470 0.001 0.000 0.222 113 S C 1.877 176.411 174.600 -0.110 0.000 1.035 113 S CA 1.566 59.655 58.200 -0.185 0.000 1.025 113 S CB -0.505 62.546 63.200 -0.249 0.000 0.902 113 S HN 0.538 nan 8.310 nan 0.000 0.440 114 L N 2.228 123.403 121.223 -0.079 0.000 2.127 114 L HA -0.124 4.217 4.340 0.001 0.000 0.211 114 L C 2.442 179.300 176.870 -0.020 0.000 1.089 114 L CA 2.289 57.133 54.840 0.007 0.000 0.757 114 L CB -1.433 40.673 42.059 0.078 0.000 0.899 114 L HN 0.527 nan 8.230 nan 0.000 0.434 115 T N -3.488 111.043 114.554 -0.038 0.000 2.977 115 T HA -0.164 4.187 4.350 0.001 0.000 0.271 115 T C 1.819 176.469 174.700 -0.083 0.000 1.105 115 T CA 1.362 63.417 62.100 -0.076 0.000 1.116 115 T CB -0.667 68.189 68.868 -0.020 0.000 0.878 115 T HN 0.439 nan 8.240 nan 0.000 0.509 116 L N 0.536 121.718 121.223 -0.068 0.000 2.492 116 L HA 0.238 4.578 4.340 0.001 0.000 0.223 116 L C 1.171 178.015 176.870 -0.043 0.000 1.132 116 L CA 0.147 54.950 54.840 -0.062 0.000 0.850 116 L CB -0.267 41.745 42.059 -0.079 0.000 0.966 116 L HN 0.238 nan 8.230 nan 0.000 0.454 117 N N 0.562 119.243 118.700 -0.032 0.000 2.707 117 N HA 0.027 4.767 4.740 0.001 0.000 0.235 117 N C 0.686 176.183 175.510 -0.022 0.000 1.028 117 N CA 0.026 53.072 53.050 -0.006 0.000 0.906 117 N CB 1.130 39.637 38.487 0.034 0.000 1.131 117 N HN 0.098 nan 8.380 nan 0.000 0.509 118 E N 2.010 122.199 120.200 -0.018 0.000 2.051 118 E HA -0.236 4.114 4.350 0.001 0.000 0.192 118 E C 1.220 177.852 176.600 0.052 0.000 0.991 118 E CA 1.330 57.723 56.400 -0.011 0.000 0.799 118 E CB 0.185 29.932 29.700 0.079 0.000 0.748 118 E HN 0.759 nan 8.360 nan 0.000 0.449 119 E N -0.019 120.223 120.200 0.071 0.000 2.058 119 E HA -0.243 4.107 4.350 0.001 0.000 0.194 119 E C 2.084 178.722 176.600 0.063 0.000 0.997 119 E CA 1.279 57.726 56.400 0.079 0.000 0.801 119 E CB -0.170 29.558 29.700 0.047 0.000 0.746 119 E HN 0.231 nan 8.360 nan 0.000 0.450 120 L N 0.470 121.732 121.223 0.064 0.000 2.056 120 L HA -0.053 4.288 4.340 0.001 0.000 0.207 120 L C 2.370 179.304 176.870 0.107 0.000 1.078 120 L CA 1.274 56.184 54.840 0.118 0.000 0.749 120 L CB -0.708 41.470 42.059 0.198 0.000 0.901 120 L HN 0.367 nan 8.230 nan 0.000 0.433 121 L N -1.392 119.823 121.223 -0.014 0.000 2.043 121 L HA -0.267 4.073 4.340 0.001 0.000 0.212 121 L C 1.948 178.687 176.870 -0.218 0.000 1.075 121 L CA 1.964 56.705 54.840 -0.165 0.000 0.752 121 L CB -0.776 41.017 42.059 -0.442 0.000 0.891 121 L HN 0.303 nan 8.230 nan 0.000 0.432 122 Y N -0.940 119.356 120.300 -0.008 0.000 2.546 122 Y HA 0.066 4.616 4.550 0.001 0.000 0.287 122 Y C 2.605 178.458 175.900 -0.078 0.000 1.158 122 Y CA 0.662 58.736 58.100 -0.044 0.000 1.307 122 Y CB -0.448 37.975 38.460 -0.061 0.000 1.036 122 Y HN 0.232 nan 8.280 nan 0.000 0.532 123 R N -0.562 119.941 120.500 0.005 0.000 2.119 123 R HA -0.037 4.303 4.340 0.001 0.000 0.222 123 R C 1.672 177.877 176.300 -0.159 0.000 1.088 123 R CA 0.908 56.895 56.100 -0.187 0.000 0.984 123 R CB -0.112 29.938 30.300 -0.417 0.000 0.884 123 R HN 0.158 nan 8.270 nan 0.000 0.447 124 V N 0.144 120.093 119.914 0.058 0.000 2.407 124 V HA -0.028 4.093 4.120 0.001 0.000 0.245 124 V C 0.645 176.893 176.094 0.256 0.000 1.041 124 V CA 0.925 63.370 62.300 0.243 0.000 1.040 124 V CB 0.555 32.633 31.823 0.425 0.000 0.671 124 V HN 0.014 nan 8.190 nan 0.000 0.455 125 V N 2.931 122.986 119.914 0.236 0.000 2.270 125 V HA 0.304 4.424 4.120 0.001 0.000 0.263 125 V C -2.510 173.689 176.094 0.175 0.000 1.066 125 V CA -1.866 60.625 62.300 0.319 0.000 0.857 125 V CB 0.461 32.458 31.823 0.291 0.000 1.099 125 V HN 0.344 nan 8.190 nan 0.000 0.476 126 P HA 0.221 nan 4.420 nan 0.000 0.267 126 P C 0.654 177.940 177.300 -0.023 0.000 1.205 126 P CA 0.033 63.028 63.100 -0.175 0.000 0.765 126 P CB 0.718 32.063 31.700 -0.591 0.000 0.828 127 R N 1.559 122.063 120.500 0.008 0.000 2.200 127 R HA -0.023 4.317 4.340 0.001 0.000 0.208 127 R C -0.090 176.204 176.300 -0.010 0.000 1.033 127 R CA 0.845 56.965 56.100 0.033 0.000 1.000 127 R CB -0.040 30.176 30.300 -0.140 0.000 0.906 127 R HN 0.545 nan 8.270 nan 0.000 0.462 128 D N 1.431 121.796 120.400 -0.058 0.000 2.994 128 D HA 0.061 4.702 4.640 0.001 0.000 0.240 128 D C -0.601 175.644 176.300 -0.092 0.000 1.195 128 D CA 0.492 54.462 54.000 -0.050 0.000 0.957 128 D CB 0.202 40.987 40.800 -0.025 0.000 1.105 128 D HN 0.054 nan 8.370 nan 0.000 0.477 129 Q N 1.079 120.761 119.800 -0.197 0.000 2.331 129 Q HA 0.487 4.828 4.340 0.001 0.000 0.272 129 Q C -1.087 174.725 176.000 -0.312 0.000 1.062 129 Q CA -0.961 54.617 55.803 -0.374 0.000 0.806 129 Q CB 2.476 30.744 28.738 -0.782 0.000 1.312 129 Q HN 0.224 nan 8.270 nan 0.000 0.431 130 D N -0.714 119.576 120.400 -0.183 0.000 2.970 130 D HA 0.280 4.921 4.640 0.001 0.000 0.344 130 D C -0.744 175.499 176.300 -0.095 0.000 1.365 130 D CA -0.615 53.384 54.000 -0.002 0.000 0.910 130 D CB 0.175 41.056 40.800 0.135 0.000 1.445 130 D HN 0.350 nan 8.370 nan 0.000 0.532 131 F N -0.492 119.569 119.950 0.186 0.000 2.661 131 F HA 0.378 4.906 4.527 0.001 0.000 0.306 131 F C 1.375 177.102 175.800 -0.120 0.000 1.094 131 F CA -0.115 57.816 58.000 -0.115 0.000 1.254 131 F CB 0.600 39.487 39.000 -0.188 0.000 1.040 131 F HN 0.131 nan 8.300 nan 0.000 0.562 132 Q N 0.259 120.159 119.800 0.166 0.000 2.729 132 Q HA 0.086 4.426 4.340 0.001 0.000 0.228 132 Q C 0.548 176.626 176.000 0.130 0.000 1.021 132 Q CA -0.389 55.492 55.803 0.130 0.000 0.561 132 Q CB -0.397 28.409 28.738 0.112 0.000 3.921 132 Q HN 0.231 nan 8.270 nan 0.000 0.430 133 E N 1.881 122.133 120.200 0.087 0.000 2.415 133 E HA -0.120 4.230 4.350 0.001 0.000 0.263 133 E C -0.568 176.055 176.600 0.038 0.000 0.995 133 E CA 0.334 56.766 56.400 0.054 0.000 0.915 133 E CB 0.164 29.883 29.700 0.031 0.000 0.951 133 E HN 0.448 nan 8.360 nan 0.000 0.449 134 N N 1.256 119.963 118.700 0.011 0.000 2.863 134 N HA -0.281 4.459 4.740 0.001 0.000 0.245 134 N C -0.754 174.719 175.510 -0.061 0.000 1.001 134 N CA 1.128 54.148 53.050 -0.051 0.000 0.901 134 N CB -1.938 36.494 38.487 -0.091 0.000 1.124 134 N HN 0.666 nan 8.380 nan 0.000 0.582 135 Y N 1.048 121.294 120.300 -0.090 0.000 2.569 135 Y HA 0.325 4.876 4.550 0.001 0.000 0.332 135 Y C 0.934 176.788 175.900 -0.076 0.000 1.120 135 Y CA 0.537 58.577 58.100 -0.099 0.000 1.416 135 Y CB 0.436 38.904 38.460 0.014 0.000 1.210 135 Y HN 0.173 nan 8.280 nan 0.000 0.528 136 A N 4.432 126.790 122.820 -0.770 0.000 2.592 136 A HA 0.456 4.777 4.320 0.001 0.000 0.290 136 A C 1.135 178.377 177.584 -0.571 0.000 0.998 136 A CA 0.057 51.739 52.037 -0.591 0.000 0.983 136 A CB -0.770 18.016 19.000 -0.356 0.000 1.240 136 A HN 1.713 nan 8.150 nan 0.000 0.535 137 G N -0.027 108.200 108.800 -0.955 0.000 2.198 137 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 137 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 137 G C 0.000 174.992 174.900 0.152 0.000 1.025 137 G CA 0.723 45.694 45.100 -0.216 0.000 0.769 137 G HN 1.224 nan 8.290 nan 0.000 0.507 138 I N -0.953 119.564 120.570 -0.089 0.000 2.582 138 I HA 0.842 5.013 4.170 0.001 0.000 0.292 138 I C -0.836 175.171 176.117 -0.184 0.000 1.066 138 I CA -1.562 59.796 61.300 0.096 0.000 1.053 138 I CB 1.257 39.136 38.000 -0.202 0.000 1.241 138 I HN -0.055 nan 8.210 nan 0.000 0.421 139 F N 5.364 125.490 119.950 0.293 0.000 2.613 139 F HA 0.599 5.127 4.527 0.001 0.000 0.314 139 F C -0.472 175.283 175.800 -0.074 0.000 1.075 139 F CA -0.572 57.459 58.000 0.051 0.000 0.945 139 F CB 1.735 40.779 39.000 0.073 0.000 1.310 139 F HN 0.455 nan 8.300 nan 0.000 0.467 140 H N -0.185 118.508 119.070 -0.628 0.000 2.851 140 H HA 0.703 5.259 4.556 0.001 0.000 0.372 140 H C -2.141 172.658 175.328 -0.882 0.000 1.158 140 H CA -1.757 53.927 56.048 -0.607 0.000 1.159 140 H CB 1.714 31.024 29.762 -0.752 0.000 1.757 140 H HN 0.500 nan 8.280 nan 0.000 0.546 141 F N 0.028 119.768 119.950 -0.348 0.000 2.631 141 F HA 0.371 4.899 4.527 0.001 0.000 0.308 141 F C -0.275 175.147 175.800 -0.631 0.000 1.097 141 F CA -0.795 56.921 58.000 -0.472 0.000 0.952 141 F CB 2.564 41.296 39.000 -0.447 0.000 1.307 141 F HN 0.397 nan 8.300 nan 0.000 0.450 142 Q N 2.075 121.707 119.800 -0.279 0.000 2.322 142 Q HA 0.558 4.899 4.340 0.001 0.000 0.265 142 Q C -1.486 174.611 176.000 0.163 0.000 0.985 142 Q CA -0.659 55.065 55.803 -0.132 0.000 0.849 142 Q CB 2.242 30.968 28.738 -0.021 0.000 1.274 142 Q HN 0.408 nan 8.270 nan 0.000 0.449 143 F N 0.350 120.503 119.950 0.339 0.000 2.631 143 F HA 0.430 4.957 4.527 0.001 0.000 0.350 143 F C -0.210 175.781 175.800 0.319 0.000 1.080 143 F CA -1.436 56.758 58.000 0.324 0.000 1.026 143 F CB 0.786 39.818 39.000 0.053 0.000 1.347 143 F HN 0.499 nan 8.300 nan 0.000 0.501 144 W N 3.073 124.461 121.300 0.146 0.000 2.291 144 W HA 0.470 5.130 4.660 0.001 0.000 0.312 144 W C -1.370 175.084 176.519 -0.107 0.000 1.061 144 W CA -0.342 56.877 57.345 -0.209 0.000 1.296 144 W CB 1.195 30.435 29.460 -0.366 0.000 1.223 144 W HN 0.507 nan 8.180 nan 0.000 0.421 145 Q N 4.671 124.183 119.800 -0.480 0.000 2.331 145 Q HA 0.172 4.513 4.340 0.001 0.000 0.272 145 Q C -0.966 174.691 176.000 -0.573 0.000 1.062 145 Q CA -0.528 54.954 55.803 -0.535 0.000 0.806 145 Q CB 1.699 30.085 28.738 -0.587 0.000 1.312 145 Q HN 0.394 nan 8.270 nan 0.000 0.431 146 Y N 1.205 121.372 120.300 -0.222 0.000 3.078 146 Y HA -0.246 4.304 4.550 0.001 0.000 0.202 146 Y C 0.886 176.609 175.900 -0.296 0.000 1.322 146 Y CA 1.377 59.372 58.100 -0.176 0.000 1.118 146 Y CB -2.233 36.160 38.460 -0.112 0.000 1.343 146 Y HN 1.000 nan 8.280 nan 0.000 0.499 147 G N -0.315 108.315 108.800 -0.283 0.000 2.198 147 G HA2 -0.144 3.816 3.960 0.001 0.000 0.260 147 G HA3 -0.144 3.816 3.960 0.001 0.000 0.260 147 G C 0.106 174.525 174.900 -0.801 0.000 1.025 147 G CA 0.850 45.782 45.100 -0.281 0.000 0.769 147 G HN 1.118 nan 8.290 nan 0.000 0.507 148 E N -2.301 116.967 120.200 -1.554 0.000 2.429 148 E HA 0.491 4.842 4.350 0.001 0.000 0.280 148 E C -0.895 174.954 176.600 -1.252 0.000 1.068 148 E CA -1.612 54.022 56.400 -1.277 0.000 0.837 148 E CB 0.506 29.948 29.700 -0.431 0.000 1.357 148 E HN 0.177 nan 8.360 nan 0.000 0.455 149 W N 1.102 122.150 121.300 -0.419 0.000 2.238 149 W HA 0.464 5.124 4.660 0.001 0.000 0.321 149 W C -0.470 175.989 176.519 -0.100 0.000 1.293 149 W CA -0.341 56.940 57.345 -0.107 0.000 1.204 149 W CB 1.386 30.873 29.460 0.045 0.000 1.167 149 W HN 0.241 nan 8.180 nan 0.000 0.553 150 V N 2.406 122.435 119.914 0.191 0.000 2.540 150 V HA 0.273 4.394 4.120 0.001 0.000 0.302 150 V C -0.372 175.768 176.094 0.078 0.000 1.035 150 V CA -1.424 60.941 62.300 0.108 0.000 0.873 150 V CB 1.438 33.285 31.823 0.042 0.000 0.992 150 V HN 0.519 nan 8.190 nan 0.000 0.428 151 E N 3.088 123.326 120.200 0.063 0.000 2.174 151 E HA 0.602 4.952 4.350 0.001 0.000 0.282 151 E C -1.432 175.185 176.600 0.027 0.000 0.992 151 E CA -0.415 55.988 56.400 0.005 0.000 0.803 151 E CB 1.708 31.439 29.700 0.051 0.000 1.090 151 E HN 0.543 nan 8.360 nan 0.000 0.396 152 V N 5.166 125.035 119.914 -0.074 0.000 2.448 152 V HA 0.293 4.414 4.120 0.001 0.000 0.295 152 V C -0.238 175.937 176.094 0.135 0.000 1.025 152 V CA -0.896 61.425 62.300 0.035 0.000 0.859 152 V CB 1.688 33.440 31.823 -0.118 0.000 0.988 152 V HN 0.534 nan 8.190 nan 0.000 0.431 153 V N 6.415 126.468 119.914 0.232 0.000 2.539 153 V HA 0.588 4.708 4.120 0.001 0.000 0.292 153 V C -0.049 176.298 176.094 0.422 0.000 1.045 153 V CA -0.249 62.229 62.300 0.297 0.000 0.945 153 V CB 1.541 33.505 31.823 0.236 0.000 0.993 153 V HN 0.824 nan 8.190 nan 0.000 0.464 154 I N 0.894 121.777 120.570 0.522 0.000 2.969 154 I HA 0.765 4.935 4.170 0.001 0.000 0.307 154 I C -0.785 175.758 176.117 0.710 0.000 1.149 154 I CA -1.076 60.581 61.300 0.596 0.000 1.008 154 I CB 2.322 40.661 38.000 0.564 0.000 1.232 154 I HN 0.653 nan 8.210 nan 0.000 0.435 155 D N 1.085 121.829 120.400 0.573 0.000 2.387 155 D HA 0.229 4.869 4.640 0.001 0.000 0.251 155 D C -0.065 176.555 176.300 0.535 0.000 1.141 155 D CA -0.445 53.863 54.000 0.513 0.000 0.987 155 D CB 0.909 41.798 40.800 0.148 0.000 1.116 155 D HN 0.702 nan 8.370 nan 0.000 0.491 156 D N -0.907 119.819 120.400 0.542 0.000 2.368 156 D HA -0.003 4.638 4.640 0.001 0.000 0.218 156 D C -0.134 176.427 176.300 0.436 0.000 1.112 156 D CA -0.481 53.844 54.000 0.541 0.000 0.834 156 D CB -0.252 40.955 40.800 0.678 0.000 0.953 156 D HN 0.258 nan 8.370 nan 0.000 0.505 157 R N 0.651 121.395 120.500 0.407 0.000 2.446 157 R HA 0.312 4.652 4.340 0.001 0.000 0.314 157 R C -0.211 176.479 176.300 0.650 0.000 1.003 157 R CA 0.178 56.546 56.100 0.445 0.000 1.018 157 R CB 0.493 30.998 30.300 0.342 0.000 0.945 157 R HN 0.163 nan 8.270 nan 0.000 0.419 158 L N 5.769 127.271 121.223 0.465 0.000 2.346 158 L HA 0.450 4.791 4.340 0.001 0.000 0.274 158 L C -2.160 174.609 176.870 -0.168 0.000 1.007 158 L CA -2.774 52.231 54.840 0.274 0.000 0.818 158 L CB 2.124 44.319 42.059 0.227 0.000 1.284 158 L HN 0.335 nan 8.230 nan 0.000 0.424 159 P HA 0.070 nan 4.420 nan 0.000 0.264 159 P C -0.705 176.193 177.300 -0.670 0.000 1.193 159 P CA -0.045 62.390 63.100 -1.109 0.000 0.763 159 P CB 0.565 31.476 31.700 -1.314 0.000 0.810 160 T N 0.384 114.627 114.554 -0.519 0.000 2.903 160 T HA 0.680 5.031 4.350 0.001 0.000 0.299 160 T C -1.142 173.370 174.700 -0.314 0.000 1.093 160 T CA -0.944 60.944 62.100 -0.353 0.000 1.002 160 T CB 2.028 70.780 68.868 -0.194 0.000 1.127 160 T HN 0.334 nan 8.240 nan 0.000 0.488 161 K N 1.650 121.886 120.400 -0.274 0.000 2.513 161 K HA 0.418 4.738 4.320 0.001 0.000 0.251 161 K C -0.411 176.090 176.600 -0.164 0.000 0.939 161 K CA -0.647 55.513 56.287 -0.212 0.000 0.793 161 K CB 0.911 33.268 32.500 -0.239 0.000 1.241 161 K HN 0.726 nan 8.250 nan 0.000 0.431 162 N N 2.503 121.130 118.700 -0.121 0.000 2.727 162 N HA -0.211 4.530 4.740 0.001 0.000 0.249 162 N C 0.337 175.790 175.510 -0.095 0.000 1.048 162 N CA 1.590 54.581 53.050 -0.098 0.000 0.714 162 N CB -1.125 37.303 38.487 -0.098 0.000 0.959 162 N HN 1.114 nan 8.380 nan 0.000 0.544 163 G N -0.984 107.762 108.800 -0.091 0.000 2.148 163 G HA2 -0.318 3.643 3.960 0.001 0.000 0.254 163 G HA3 -0.318 3.643 3.960 0.001 0.000 0.254 163 G C -0.179 174.671 174.900 -0.084 0.000 0.981 163 G CA 0.718 45.775 45.100 -0.072 0.000 0.670 163 G HN 0.560 nan 8.290 nan 0.000 0.528 164 Q N -1.012 118.713 119.800 -0.125 0.000 2.389 164 Q HA 0.603 4.944 4.340 0.001 0.000 0.277 164 Q C 0.276 176.156 176.000 -0.201 0.000 1.082 164 Q CA -1.088 54.621 55.803 -0.155 0.000 0.810 164 Q CB 2.014 30.637 28.738 -0.191 0.000 1.374 164 Q HN 0.255 nan 8.270 nan 0.000 0.422 165 L N 2.378 123.489 121.223 -0.187 0.000 2.578 165 L HA -0.155 4.186 4.340 0.001 0.000 0.279 165 L C 1.135 177.796 176.870 -0.347 0.000 1.227 165 L CA 0.034 54.740 54.840 -0.223 0.000 0.900 165 L CB 0.123 42.120 42.059 -0.104 0.000 1.144 165 L HN 0.616 nan 8.230 nan 0.000 0.496 166 L N 4.096 125.007 121.223 -0.520 0.000 2.127 166 L HA 0.085 4.426 4.340 0.001 0.000 0.203 166 L C 0.811 177.412 176.870 -0.449 0.000 1.080 166 L CA 1.595 56.031 54.840 -0.675 0.000 0.768 166 L CB -0.085 41.254 42.059 -1.200 0.000 0.924 166 L HN 0.337 nan 8.230 nan 0.000 0.444 167 F N -1.368 118.484 119.950 -0.163 0.000 2.725 167 F HA 0.277 4.805 4.527 0.001 0.000 0.215 167 F C 0.536 176.383 175.800 0.079 0.000 1.181 167 F CA -1.328 56.622 58.000 -0.083 0.000 0.982 167 F CB -1.037 37.840 39.000 -0.205 0.000 2.121 167 F HN -0.387 nan 8.300 nan 0.000 0.589 168 L N 2.104 123.491 121.223 0.273 0.000 2.540 168 L HA 0.116 4.457 4.340 0.001 0.000 0.276 168 L C -0.397 176.517 176.870 0.073 0.000 1.212 168 L CA 0.114 55.003 54.840 0.082 0.000 0.893 168 L CB -0.206 41.854 42.059 0.001 0.000 1.138 168 L HN 0.571 nan 8.230 nan 0.000 0.491 169 H N 1.817 120.819 119.070 -0.114 0.000 2.980 169 H HA 0.348 4.905 4.556 0.001 0.000 0.367 169 H C -1.198 174.002 175.328 -0.214 0.000 1.206 169 H CA -0.939 55.003 56.048 -0.176 0.000 1.126 169 H CB 1.354 31.026 29.762 -0.149 0.000 1.838 169 H HN 0.466 nan 8.280 nan 0.000 0.552 170 S N -0.558 115.014 115.700 -0.213 0.000 2.652 170 S HA 0.026 4.497 4.470 0.001 0.000 0.270 170 S C 1.293 175.839 174.600 -0.091 0.000 1.243 170 S CA 0.035 58.110 58.200 -0.208 0.000 0.999 170 S CB 1.132 64.203 63.200 -0.216 0.000 0.973 170 S HN 0.782 nan 8.310 nan 0.000 0.544 171 E N 1.623 121.785 120.200 -0.063 0.000 2.150 171 E HA -0.097 4.254 4.350 0.001 0.000 0.193 171 E C 0.586 177.173 176.600 -0.021 0.000 0.985 171 E CA 1.167 57.558 56.400 -0.015 0.000 0.814 171 E CB -0.061 29.637 29.700 -0.003 0.000 0.752 171 E HN 0.511 nan 8.360 nan 0.000 0.466 172 Q N -0.094 119.683 119.800 -0.038 0.000 2.337 172 Q HA 0.304 4.645 4.340 0.001 0.000 0.255 172 Q C 0.873 176.803 176.000 -0.117 0.000 0.997 172 Q CA 0.473 56.248 55.803 -0.046 0.000 0.925 172 Q CB 1.053 29.783 28.738 -0.013 0.000 1.212 172 Q HN 0.211 nan 8.270 nan 0.000 0.436 173 G N 3.769 112.504 108.800 -0.109 0.000 2.471 173 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 173 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 173 G C 1.006 175.748 174.900 -0.264 0.000 1.125 173 G CA 0.313 45.313 45.100 -0.168 0.000 0.775 173 G HN 0.642 nan 8.290 nan 0.000 0.548 174 N N 0.046 118.650 118.700 -0.161 0.000 2.383 174 N HA 0.066 4.806 4.740 0.001 0.000 0.192 174 N C 0.151 175.581 175.510 -0.133 0.000 1.141 174 N CA -0.020 52.996 53.050 -0.057 0.000 0.851 174 N CB 0.167 38.678 38.487 0.040 0.000 0.976 174 N HN 0.473 nan 8.380 nan 0.000 0.465 175 E N -0.964 118.996 120.200 -0.401 0.000 2.183 175 E HA 0.214 4.564 4.350 0.001 0.000 0.271 175 E C -0.594 175.661 176.600 -0.575 0.000 0.919 175 E CA -0.296 55.975 56.400 -0.214 0.000 0.781 175 E CB 0.627 30.305 29.700 -0.037 0.000 1.140 175 E HN 0.098 nan 8.360 nan 0.000 0.402 176 F N 2.780 122.793 119.950 0.107 0.000 2.871 176 F HA 0.089 4.616 4.527 0.001 0.000 0.344 176 F C 1.452 177.271 175.800 0.030 0.000 1.078 176 F CA -0.777 57.275 58.000 0.087 0.000 1.149 176 F CB 0.081 39.209 39.000 0.213 0.000 1.087 176 F HN 0.641 nan 8.300 nan 0.000 0.557 177 W N 1.419 122.658 121.300 -0.102 0.000 2.304 177 W HA -0.261 4.400 4.660 0.001 0.000 0.315 177 W C 1.910 178.389 176.519 -0.068 0.000 1.233 177 W CA 1.855 58.922 57.345 -0.463 0.000 1.261 177 W CB -1.657 27.220 29.460 -0.972 0.000 1.150 177 W HN 0.172 nan 8.180 nan 0.000 0.494 178 S N 1.606 116.616 115.700 -1.151 0.000 2.387 178 S HA 0.058 4.529 4.470 0.001 0.000 0.226 178 S C 2.265 176.639 174.600 -0.377 0.000 1.026 178 S CA 1.459 59.009 58.200 -1.085 0.000 0.972 178 S CB -0.996 61.297 63.200 -1.511 0.000 0.814 178 S HN 0.360 nan 8.310 nan 0.000 0.477 179 A N 2.341 125.040 122.820 -0.201 0.000 1.883 179 A HA 0.039 4.359 4.320 0.001 0.000 0.217 179 A C 2.335 180.021 177.584 0.170 0.000 1.186 179 A CA 1.688 53.761 52.037 0.060 0.000 0.624 179 A CB -1.004 18.105 19.000 0.181 0.000 0.822 179 A HN 0.538 nan 8.150 nan 0.000 0.444 180 L N -1.244 120.102 121.223 0.206 0.000 2.056 180 L HA -0.156 4.184 4.340 0.001 0.000 0.207 180 L C 2.524 179.377 176.870 -0.029 0.000 1.078 180 L CA 1.089 56.104 54.840 0.292 0.000 0.749 180 L CB -0.585 41.757 42.059 0.472 0.000 0.901 180 L HN 0.459 nan 8.230 nan 0.000 0.433 181 L N 0.331 121.349 121.223 -0.342 0.000 1.997 181 L HA -0.296 4.044 4.340 0.001 0.000 0.216 181 L C 2.539 179.297 176.870 -0.187 0.000 1.074 181 L CA 2.079 56.487 54.840 -0.720 0.000 0.763 181 L CB -0.655 41.265 42.059 -0.231 0.000 0.890 181 L HN 0.348 nan 8.230 nan 0.000 0.434 182 E N -0.672 119.548 120.200 0.033 0.000 2.110 182 E HA -0.295 4.056 4.350 0.001 0.000 0.193 182 E C 2.278 178.959 176.600 0.135 0.000 0.988 182 E CA 1.276 57.779 56.400 0.172 0.000 0.804 182 E CB -0.135 29.668 29.700 0.171 0.000 0.745 182 E HN 0.558 nan 8.360 nan 0.000 0.458 183 K N 0.135 120.643 120.400 0.181 0.000 2.063 183 K HA -0.158 4.163 4.320 0.001 0.000 0.208 183 K C 2.031 178.671 176.600 0.068 0.000 1.048 183 K CA 1.229 57.618 56.287 0.170 0.000 0.928 183 K CB -0.178 32.593 32.500 0.451 0.000 0.713 183 K HN 0.150 nan 8.250 nan 0.000 0.442 184 A N 0.148 123.007 122.820 0.064 0.000 1.930 184 A HA -0.149 4.172 4.320 0.001 0.000 0.217 184 A C 1.851 179.495 177.584 0.099 0.000 1.175 184 A CA 1.165 53.255 52.037 0.088 0.000 0.627 184 A CB -0.721 18.340 19.000 0.102 0.000 0.815 184 A HN 0.392 nan 8.150 nan 0.000 0.443 185 Y N 0.025 120.350 120.300 0.042 0.000 2.145 185 Y HA -0.120 4.431 4.550 0.001 0.000 0.286 185 Y C 2.947 178.723 175.900 -0.206 0.000 1.145 185 Y CA 0.797 58.777 58.100 -0.200 0.000 1.148 185 Y CB -0.796 37.480 38.460 -0.307 0.000 0.981 185 Y HN 0.326 nan 8.280 nan 0.000 0.507 186 A N 0.168 122.915 122.820 -0.121 0.000 1.892 186 A HA -0.307 4.013 4.320 0.001 0.000 0.218 186 A C 2.282 179.650 177.584 -0.359 0.000 1.188 186 A CA 2.203 54.079 52.037 -0.268 0.000 0.631 186 A CB -0.829 17.752 19.000 -0.698 0.000 0.822 186 A HN 0.448 nan 8.150 nan 0.000 0.447 187 K N -0.934 119.012 120.400 -0.756 0.000 2.020 187 K HA -0.198 4.123 4.320 0.001 0.000 0.212 187 K C 1.891 178.210 176.600 -0.468 0.000 1.050 187 K CA 1.861 57.414 56.287 -1.223 0.000 0.929 187 K CB -0.347 31.602 32.500 -0.918 0.000 0.714 187 K HN 0.329 nan 8.250 nan 0.000 0.443 188 L N 1.722 122.761 121.223 -0.306 0.000 2.141 188 L HA -0.100 4.241 4.340 0.001 0.000 0.209 188 L C 1.292 178.085 176.870 -0.129 0.000 1.094 188 L CA 1.684 56.344 54.840 -0.300 0.000 0.763 188 L CB -0.333 41.603 42.059 -0.205 0.000 0.908 188 L HN 0.258 nan 8.230 nan 0.000 0.437 189 N N -0.127 118.529 118.700 -0.073 0.000 2.336 189 N HA 0.172 4.913 4.740 0.001 0.000 0.189 189 N C 0.720 176.269 175.510 0.065 0.000 1.113 189 N CA 0.763 53.816 53.050 0.005 0.000 0.858 189 N CB 0.378 38.873 38.487 0.014 0.000 0.970 189 N HN 0.460 nan 8.380 nan 0.000 0.471 193 E N 1.632 121.803 120.200 -0.048 0.000 2.118 193 E HA -0.209 4.141 4.350 0.001 0.000 0.195 193 E C 2.157 178.688 176.600 -0.115 0.000 0.992 193 E CA 1.438 57.692 56.400 -0.243 0.000 0.804 193 E CB -0.080 29.214 29.700 -0.678 0.000 0.741 193 E HN 0.449 nan 8.360 nan 0.000 0.458 194 A N 0.551 123.394 122.820 0.039 0.000 2.084 194 A HA -0.171 4.150 4.320 0.001 0.000 0.221 194 A C 2.020 179.640 177.584 0.060 0.000 1.161 194 A CA 1.188 53.314 52.037 0.148 0.000 0.653 194 A CB -0.540 18.571 19.000 0.185 0.000 0.802 194 A HN 0.343 nan 8.150 nan 0.000 0.457 195 L N -1.343 119.888 121.223 0.013 0.000 2.446 195 L HA 0.163 4.504 4.340 0.001 0.000 0.219 195 L C 1.365 178.228 176.870 -0.010 0.000 1.116 195 L CA 0.140 54.972 54.840 -0.012 0.000 0.844 195 L CB -0.408 41.632 42.059 -0.032 0.000 0.970 195 L HN 0.369 nan 8.230 nan 0.000 0.457 196 A N -0.122 122.690 122.820 -0.013 0.000 2.331 196 A HA 0.546 4.867 4.320 0.001 0.000 0.283 196 A C 1.121 178.716 177.584 0.017 0.000 1.142 196 A CA 0.489 52.525 52.037 -0.002 0.000 0.812 196 A CB 0.609 19.592 19.000 -0.027 0.000 1.074 196 A HN 0.407 nan 8.150 nan 0.000 0.497 197 G N 1.005 109.819 108.800 0.024 0.000 2.238 197 G HA2 0.076 4.037 3.960 0.001 0.000 0.217 197 G HA3 0.076 4.037 3.960 0.001 0.000 0.217 197 G C 0.725 175.615 174.900 -0.017 0.000 0.996 197 G CA 0.274 45.384 45.100 0.017 0.000 0.632 197 G HN 1.861 nan 8.290 nan 0.000 0.503 198 G N -0.524 108.247 108.800 -0.048 0.000 2.667 198 G HA2 0.657 4.617 3.960 0.001 0.000 0.310 198 G HA3 0.657 4.617 3.960 0.001 0.000 0.310 198 G C 0.784 175.515 174.900 -0.281 0.000 1.259 198 G CA 0.818 45.830 45.100 -0.146 0.000 1.019 198 G HN 1.321 nan 8.290 nan 0.000 0.496 199 S N -1.951 113.442 115.700 -0.511 0.000 2.593 199 S HA 0.480 4.950 4.470 0.001 0.000 0.236 199 S C 0.450 174.023 174.600 -1.712 0.000 0.991 199 S CA 0.386 57.985 58.200 -1.002 0.000 0.963 199 S CB 0.284 63.178 63.200 -0.510 0.000 0.865 199 S HN 0.778 nan 8.310 nan 0.000 0.488 200 T N 0.641 114.457 114.554 -1.230 0.000 2.700 200 T HA 0.595 4.946 4.350 0.001 0.000 0.307 200 T C -2.058 172.369 174.700 -0.454 0.000 1.580 200 T CA 0.041 61.430 62.100 -1.184 0.000 0.992 200 T CB 1.245 69.733 68.868 -0.634 0.000 1.577 200 T HN 0.959 nan 8.240 nan 0.000 0.496 201 V N -0.604 119.206 119.914 -0.174 0.000 3.242 201 V HA 0.761 4.882 4.120 0.001 0.000 0.298 201 V C -1.120 174.997 176.094 0.040 0.000 1.352 201 V CA -1.118 61.160 62.300 -0.036 0.000 1.052 201 V CB 1.963 33.779 31.823 -0.011 0.000 1.101 201 V HN 0.785 nan 8.190 nan 0.000 0.446 202 E N 1.459 121.673 120.200 0.024 0.000 2.415 202 E HA 0.429 4.779 4.350 0.001 0.000 0.263 202 E C 1.178 177.812 176.600 0.056 0.000 0.995 202 E CA 1.407 57.814 56.400 0.011 0.000 0.915 202 E CB 0.600 30.283 29.700 -0.028 0.000 0.951 202 E HN 1.775 nan 8.360 nan 0.000 0.449 203 G N 2.471 111.310 108.800 0.065 0.000 2.194 203 G HA2 -0.294 3.667 3.960 0.001 0.000 0.236 203 G HA3 -0.294 3.667 3.960 0.001 0.000 0.236 203 G C 0.407 175.416 174.900 0.182 0.000 0.987 203 G CA -0.024 45.158 45.100 0.136 0.000 0.635 203 G HN 0.459 nan 8.290 nan 0.000 0.520 204 F N 1.465 121.517 119.950 0.170 0.000 2.838 204 F HA 0.381 4.908 4.527 0.001 0.000 0.329 204 F C 0.764 176.711 175.800 0.244 0.000 1.116 204 F CA -0.599 57.518 58.000 0.195 0.000 1.155 204 F CB 0.857 39.925 39.000 0.114 0.000 1.106 204 F HN 0.153 nan 8.300 nan 0.000 0.538 205 E N 1.048 121.460 120.200 0.354 0.000 2.290 205 E HA 0.128 4.479 4.350 0.001 0.000 0.277 205 E C -0.360 176.430 176.600 0.318 0.000 1.035 205 E CA 0.057 56.608 56.400 0.251 0.000 0.873 205 E CB 0.236 30.021 29.700 0.143 0.000 1.029 205 E HN 0.073 nan 8.360 nan 0.000 0.419 206 D N 2.197 122.748 120.400 0.251 0.000 2.689 206 D HA -0.248 4.392 4.640 0.001 0.000 0.237 206 D C -0.556 175.767 176.300 0.039 0.000 1.148 206 D CA 0.613 54.718 54.000 0.174 0.000 0.656 206 D CB -1.318 39.587 40.800 0.175 0.000 1.050 206 D HN 0.356 nan 8.370 nan 0.000 0.426 207 F N 1.589 121.494 119.950 -0.075 0.000 2.473 207 F HA -0.029 4.498 4.527 0.001 0.000 0.405 207 F C 1.675 176.967 175.800 -0.848 0.000 0.988 207 F CA 1.241 59.023 58.000 -0.364 0.000 1.096 207 F CB -0.250 38.743 39.000 -0.012 0.000 0.944 207 F HN 0.365 nan 8.300 nan 0.000 0.530 208 T N 1.663 114.746 114.554 -2.452 0.000 6.157 208 T HA -0.207 4.144 4.350 0.001 0.000 0.281 208 T C 1.167 174.953 174.700 -1.524 0.000 2.039 208 T CA 1.276 61.791 62.100 -2.642 0.000 3.312 208 T CB -2.285 65.719 68.868 -1.441 0.000 1.589 208 T HN 2.450 nan 8.240 nan 0.000 1.129 209 G N -0.526 107.709 108.800 -0.942 0.000 2.194 209 G HA2 0.203 4.164 3.960 0.001 0.000 0.236 209 G HA3 0.203 4.164 3.960 0.001 0.000 0.236 209 G C 1.251 176.044 174.900 -0.179 0.000 0.987 209 G CA 0.591 45.535 45.100 -0.260 0.000 0.635 209 G HN 1.997 nan 8.290 nan 0.000 0.520 213 E N 0.580 120.528 120.200 -0.421 0.000 2.212 213 E HA 0.686 5.036 4.350 0.001 0.000 0.268 213 E C -1.597 174.605 176.600 -0.663 0.000 0.902 213 E CA -0.648 55.532 56.400 -0.367 0.000 0.779 213 E CB 1.563 31.171 29.700 -0.153 0.000 1.172 213 E HN 0.506 nan 8.360 nan 0.000 0.409 214 F N 1.601 121.449 119.950 -0.170 0.000 2.529 214 F HA 0.398 4.926 4.527 0.001 0.000 0.320 214 F C -0.813 174.808 175.800 -0.298 0.000 1.118 214 F CA -0.787 57.154 58.000 -0.098 0.000 0.915 214 F CB 1.041 40.013 39.000 -0.047 0.000 1.161 214 F HN 0.369 nan 8.300 nan 0.000 0.445 215 Y N 0.883 121.282 120.300 0.166 0.000 2.335 215 Y HA 0.284 4.835 4.550 0.001 0.000 0.338 215 Y C -0.138 175.821 175.900 0.099 0.000 0.977 215 Y CA -1.205 56.957 58.100 0.104 0.000 1.114 215 Y CB 1.252 39.751 38.460 0.065 0.000 1.182 215 Y HN 0.453 nan 8.280 nan 0.000 0.463 216 D N 3.798 124.297 120.400 0.165 0.000 2.344 216 D HA 0.091 4.731 4.640 0.001 0.000 0.253 216 D C 0.561 176.922 176.300 0.102 0.000 1.255 216 D CA 0.266 54.330 54.000 0.107 0.000 0.894 216 D CB 0.771 41.610 40.800 0.065 0.000 1.067 216 D HN 0.641 nan 8.370 nan 0.000 0.492 217 L N 3.212 124.474 121.223 0.066 0.000 2.456 217 L HA -0.072 4.269 4.340 0.001 0.000 0.224 217 L C 1.906 178.781 176.870 0.009 0.000 1.148 217 L CA 0.569 55.418 54.840 0.015 0.000 0.825 217 L CB -0.204 41.791 42.059 -0.105 0.000 0.937 217 L HN 0.269 nan 8.230 nan 0.000 0.450 218 K N 0.510 120.924 120.400 0.022 0.000 2.314 218 K HA 0.087 4.408 4.320 0.001 0.000 0.198 218 K C 0.506 177.124 176.600 0.030 0.000 1.045 218 K CA 0.662 56.962 56.287 0.021 0.000 0.988 218 K CB 0.228 32.740 32.500 0.021 0.000 0.783 218 K HN 0.261 nan 8.250 nan 0.000 0.484 219 K N 1.915 122.340 120.400 0.042 0.000 2.877 219 K HA 0.234 4.555 4.320 0.001 0.000 0.176 219 K C -2.573 174.068 176.600 0.068 0.000 1.075 219 K CA -1.176 55.139 56.287 0.046 0.000 0.939 219 K CB 1.581 34.104 32.500 0.039 0.000 1.237 219 K HN -0.012 nan 8.250 nan 0.000 0.607 220 P HA 0.291 nan 4.420 nan 0.000 0.282 220 P C -2.471 174.885 177.300 0.094 0.000 1.259 220 P CA -1.362 61.799 63.100 0.101 0.000 0.826 220 P CB 0.154 31.904 31.700 0.084 0.000 1.064 221 P HA 0.125 nan 4.420 nan 0.000 0.271 221 P C 0.675 178.013 177.300 0.064 0.000 1.216 221 P CA -0.241 62.917 63.100 0.096 0.000 0.776 221 P CB 0.617 32.398 31.700 0.134 0.000 0.881 222 A N 3.576 126.427 122.820 0.052 0.000 1.948 222 A HA -0.211 4.110 4.320 0.001 0.000 0.220 222 A C 1.503 179.112 177.584 0.042 0.000 1.177 222 A CA 1.794 53.855 52.037 0.040 0.000 0.636 222 A CB -1.017 18.001 19.000 0.031 0.000 0.815 222 A HN 0.764 nan 8.150 nan 0.000 0.449 223 N N 0.140 118.865 118.700 0.042 0.000 2.322 223 N HA 0.063 4.804 4.740 0.001 0.000 0.216 223 N C 0.947 176.469 175.510 0.020 0.000 1.144 223 N CA 0.206 53.280 53.050 0.040 0.000 0.830 223 N CB -0.166 38.341 38.487 0.033 0.000 1.034 223 N HN 0.282 nan 8.380 nan 0.000 0.484 224 L N 0.515 121.746 121.223 0.014 0.000 2.043 224 L HA -0.191 4.149 4.340 0.001 0.000 0.212 224 L C 2.154 178.984 176.870 -0.067 0.000 1.075 224 L CA 1.653 56.460 54.840 -0.056 0.000 0.752 224 L CB -1.022 41.029 42.059 -0.013 0.000 0.891 224 L HN 0.244 nan 8.230 nan 0.000 0.432 225 Y N 0.108 120.357 120.300 -0.084 0.000 2.114 225 Y HA -0.361 4.190 4.550 0.001 0.000 0.282 225 Y C 2.538 178.379 175.900 -0.097 0.000 1.165 225 Y CA 2.343 60.388 58.100 -0.093 0.000 1.148 225 Y CB -0.224 38.194 38.460 -0.069 0.000 0.972 225 Y HN 0.372 nan 8.280 nan 0.000 0.504 226 Q N 0.054 119.857 119.800 0.004 0.000 2.123 226 Q HA -0.079 4.262 4.340 0.001 0.000 0.199 226 Q C 2.282 178.201 176.000 -0.136 0.000 0.966 226 Q CA 1.855 57.630 55.803 -0.047 0.000 0.845 226 Q CB -0.253 28.511 28.738 0.043 0.000 0.907 226 Q HN 0.572 nan 8.270 nan 0.000 0.439 227 I N 0.067 120.550 120.570 -0.145 0.000 2.163 227 I HA -0.299 3.872 4.170 0.001 0.000 0.243 227 I C 1.927 177.896 176.117 -0.246 0.000 1.085 227 I CA 1.251 62.440 61.300 -0.186 0.000 1.347 227 I CB -0.281 37.566 38.000 -0.256 0.000 1.044 227 I HN 0.204 nan 8.210 nan 0.000 0.408 228 I N 0.191 120.570 120.570 -0.317 0.000 2.179 228 I HA -0.297 3.873 4.170 0.001 0.000 0.242 228 I C 2.815 178.735 176.117 -0.328 0.000 1.088 228 I CA 1.275 62.369 61.300 -0.344 0.000 1.357 228 I CB -0.466 37.290 38.000 -0.407 0.000 1.051 228 I HN 0.181 nan 8.210 nan 0.000 0.409 229 R N 1.552 121.811 120.500 -0.401 0.000 2.080 229 R HA -0.260 4.081 4.340 0.001 0.000 0.236 229 R C 2.368 178.555 176.300 -0.189 0.000 1.137 229 R CA 2.063 57.966 56.100 -0.327 0.000 0.943 229 R CB -0.239 29.837 30.300 -0.374 0.000 0.846 229 R HN 0.230 nan 8.270 nan 0.000 0.431 230 K N -0.218 120.089 120.400 -0.155 0.000 2.032 230 K HA -0.151 4.169 4.320 0.001 0.000 0.209 230 K C 1.983 178.524 176.600 -0.098 0.000 1.048 230 K CA 1.577 57.804 56.287 -0.100 0.000 0.927 230 K CB -0.214 32.240 32.500 -0.077 0.000 0.712 230 K HN 0.290 nan 8.250 nan 0.000 0.441 231 A N 1.486 124.234 122.820 -0.121 0.000 1.877 231 A HA -0.058 4.262 4.320 0.001 0.000 0.216 231 A C 1.341 178.859 177.584 -0.110 0.000 1.186 231 A CA 0.918 52.889 52.037 -0.109 0.000 0.620 231 A CB -0.582 18.340 19.000 -0.128 0.000 0.822 231 A HN 0.287 nan 8.150 nan 0.000 0.443 235 G N 0.165 108.944 108.800 -0.035 0.000 2.132 235 G HA2 -0.124 3.837 3.960 0.001 0.000 0.234 235 G HA3 -0.124 3.837 3.960 0.001 0.000 0.234 235 G C 0.345 175.240 174.900 -0.009 0.000 0.989 235 G CA 0.634 45.721 45.100 -0.021 0.000 0.676 235 G HN 1.218 nan 8.290 nan 0.000 0.522 236 S N -0.482 115.202 115.700 -0.027 0.000 2.587 236 S HA 0.516 4.986 4.470 0.001 0.000 0.260 236 S C 0.716 175.294 174.600 -0.037 0.000 1.353 236 S CA 0.081 58.268 58.200 -0.022 0.000 0.995 236 S CB 0.630 63.803 63.200 -0.045 0.000 0.912 236 S HN 0.497 nan 8.310 nan 0.000 0.568 237 L N 2.047 123.252 121.223 -0.031 0.000 2.287 237 L HA 0.508 4.848 4.340 0.001 0.000 0.287 237 L C -1.202 175.594 176.870 -0.124 0.000 1.022 237 L CA -0.678 54.109 54.840 -0.088 0.000 0.814 237 L CB 0.598 42.607 42.059 -0.083 0.000 1.217 237 L HN 0.319 nan 8.230 nan 0.000 0.420 238 L N 2.652 123.777 121.223 -0.163 0.000 2.346 238 L HA 0.945 5.286 4.340 0.001 0.000 0.274 238 L C 0.368 177.127 176.870 -0.185 0.000 1.007 238 L CA -0.087 54.655 54.840 -0.164 0.000 0.818 238 L CB 2.044 43.990 42.059 -0.188 0.000 1.284 238 L HN 0.650 nan 8.230 nan 0.000 0.424 239 G N 0.089 108.816 108.800 -0.122 0.000 2.692 239 G HA2 0.702 4.663 3.960 0.001 0.000 0.291 239 G HA3 0.702 4.663 3.960 0.001 0.000 0.291 239 G C -1.556 173.359 174.900 0.025 0.000 1.423 239 G CA -0.412 44.633 45.100 -0.090 0.000 0.843 239 G HN 0.933 nan 8.290 nan 0.000 0.486 240 C N -0.703 118.644 119.300 0.077 0.000 3.288 240 C HA 0.993 5.454 4.460 0.001 0.000 0.318 240 C C -0.229 174.965 174.990 0.340 0.000 1.356 240 C CA -0.467 58.654 59.018 0.170 0.000 1.359 240 C CB 1.160 28.936 27.740 0.061 0.000 1.688 240 C HN 1.939 nan 8.230 nan 0.000 0.467 241 S N 0.116 116.073 115.700 0.427 0.000 2.588 241 S HA 0.767 5.238 4.470 0.001 0.000 0.269 241 S C -1.453 173.289 174.600 0.237 0.000 1.157 241 S CA -0.730 57.717 58.200 0.412 0.000 0.824 241 S CB 0.792 64.137 63.200 0.242 0.000 1.126 241 S HN 0.960 nan 8.310 nan 0.000 0.464 242 I N 2.291 122.895 120.570 0.055 0.000 2.330 242 I HA 0.359 4.529 4.170 0.001 0.000 0.289 242 I C -0.610 175.475 176.117 -0.053 0.000 1.001 242 I CA -0.630 60.614 61.300 -0.092 0.000 1.193 242 I CB 1.041 38.893 38.000 -0.247 0.000 1.345 242 I HN 0.576 nan 8.210 nan 0.000 0.461 243 D N 5.407 125.759 120.400 -0.079 0.000 2.357 243 D HA 0.344 4.984 4.640 0.001 0.000 0.242 243 D C 0.005 176.114 176.300 -0.317 0.000 1.153 243 D CA 0.035 53.928 54.000 -0.179 0.000 0.918 243 D CB 1.539 42.214 40.800 -0.208 0.000 1.181 243 D HN 0.292 nan 8.370 nan 0.000 0.435 244 V N -1.185 118.451 119.914 -0.463 0.000 3.074 244 V HA 0.458 4.579 4.120 0.001 0.000 0.314 244 V C -0.604 174.936 176.094 -0.923 0.000 1.117 244 V CA -0.688 61.303 62.300 -0.514 0.000 1.014 244 V CB 1.558 33.272 31.823 -0.183 0.000 1.057 244 V HN 0.508 nan 8.190 nan 0.000 0.438 245 Y N 0.521 120.820 120.300 -0.001 0.000 2.557 245 Y HA 0.660 5.210 4.550 0.001 0.000 0.247 245 Y C 1.022 176.922 175.900 0.001 0.000 1.164 245 Y CA 0.180 58.279 58.100 -0.002 0.000 1.218 245 Y CB 0.841 39.298 38.460 -0.004 0.000 1.210 245 Y HN 0.738 nan 8.280 nan 0.000 0.529 246 S N -0.437 115.284 115.700 0.034 0.000 2.566 246 S HA 0.646 5.116 4.470 0.001 0.000 0.273 246 S C 0.673 175.276 174.600 0.004 0.000 1.157 246 S CA -0.087 58.135 58.200 0.037 0.000 0.938 246 S CB 1.031 64.267 63.200 0.060 0.000 1.087 246 S HN 0.216 nan 8.310 nan 0.000 0.474 247 A N 4.005 126.828 122.820 0.005 0.000 1.933 247 A HA 0.137 4.458 4.320 0.001 0.000 0.218 247 A C 2.221 179.812 177.584 0.013 0.000 1.175 247 A CA 1.994 54.032 52.037 0.003 0.000 0.628 247 A CB -1.116 17.888 19.000 0.007 0.000 0.814 247 A HN 1.364 nan 8.150 nan 0.000 0.444 248 A N -0.644 122.187 122.820 0.019 0.000 2.070 248 A HA -0.114 4.207 4.320 0.001 0.000 0.220 248 A C 1.864 179.464 177.584 0.026 0.000 1.159 248 A CA 1.958 54.008 52.037 0.023 0.000 0.656 248 A CB -0.344 18.670 19.000 0.023 0.000 0.800 248 A HN 0.489 nan 8.150 nan 0.000 0.453 249 E N 0.057 120.273 120.200 0.026 0.000 2.427 249 E HA 0.265 4.616 4.350 0.001 0.000 0.196 249 E C 0.826 177.442 176.600 0.026 0.000 1.028 249 E CA 0.475 56.892 56.400 0.030 0.000 0.864 249 E CB -0.389 29.333 29.700 0.037 0.000 0.813 249 E HN 0.527 nan 8.360 nan 0.000 0.514 250 A N 1.288 124.121 122.820 0.022 0.000 2.566 250 A HA -0.035 4.286 4.320 0.001 0.000 0.245 250 A C 0.329 177.947 177.584 0.057 0.000 1.056 250 A CA 0.863 52.921 52.037 0.035 0.000 0.757 250 A CB -0.183 18.837 19.000 0.033 0.000 0.979 250 A HN 0.419 nan 8.150 nan 0.000 0.508 251 E N -1.122 119.122 120.200 0.072 0.000 3.801 251 E HA -0.264 4.087 4.350 0.001 0.000 0.319 251 E C 0.545 177.207 176.600 0.104 0.000 0.784 251 E CA 0.746 57.204 56.400 0.097 0.000 1.183 251 E CB -2.256 27.524 29.700 0.133 0.000 1.601 251 E HN 1.288 nan 8.360 nan 0.000 0.441 252 A N 0.934 123.798 122.820 0.072 0.000 2.425 252 A HA 0.469 4.789 4.320 0.001 0.000 0.242 252 A C 0.409 178.035 177.584 0.071 0.000 1.077 252 A CA 0.201 52.278 52.037 0.067 0.000 0.781 252 A CB 0.329 19.358 19.000 0.048 0.000 1.020 252 A HN 0.235 nan 8.150 nan 0.000 0.494 253 I N 1.705 122.320 120.570 0.075 0.000 2.378 253 I HA 0.258 4.428 4.170 0.001 0.000 0.291 253 I C 1.056 177.204 176.117 0.052 0.000 0.992 253 I CA -0.429 60.918 61.300 0.077 0.000 1.154 253 I CB 1.957 40.022 38.000 0.108 0.000 1.315 253 I HN 0.885 nan 8.210 nan 0.000 0.448 254 T N 1.197 115.778 114.554 0.046 0.000 2.726 254 T HA 0.043 4.393 4.350 0.001 0.000 0.294 254 T C 1.370 176.082 174.700 0.020 0.000 1.013 254 T CA -0.092 62.029 62.100 0.035 0.000 0.996 254 T CB 1.129 70.023 68.868 0.043 0.000 1.016 254 T HN 0.705 nan 8.240 nan 0.000 0.529 255 S N 0.033 115.736 115.700 0.006 0.000 2.442 255 S HA -0.125 4.346 4.470 0.001 0.000 0.236 255 S C 1.455 176.015 174.600 -0.067 0.000 1.007 255 S CA 0.623 58.810 58.200 -0.022 0.000 0.965 255 S CB -0.586 62.600 63.200 -0.023 0.000 0.773 255 S HN 0.793 nan 8.310 nan 0.000 0.504 256 Q N 0.550 120.303 119.800 -0.077 0.000 2.201 256 Q HA 0.317 4.658 4.340 0.001 0.000 0.217 256 Q C -0.562 175.357 176.000 -0.135 0.000 0.860 256 Q CA -0.250 55.419 55.803 -0.223 0.000 0.984 256 Q CB 0.105 28.585 28.738 -0.431 0.000 1.095 256 Q HN 0.511 nan 8.270 nan 0.000 0.477 257 K N 0.387 120.771 120.400 -0.028 0.000 3.192 257 K HA -0.163 4.157 4.320 0.001 0.000 0.278 257 K C -0.638 176.018 176.600 0.093 0.000 1.164 257 K CA 0.278 56.578 56.287 0.021 0.000 0.816 257 K CB -1.615 30.870 32.500 -0.025 0.000 1.256 257 K HN 0.293 nan 8.250 nan 0.000 0.497 258 L N 0.911 122.215 121.223 0.133 0.000 2.357 258 L HA 0.375 4.715 4.340 0.001 0.000 0.273 258 L C 0.629 177.570 176.870 0.118 0.000 1.080 258 L CA -1.062 53.873 54.840 0.157 0.000 0.803 258 L CB 1.393 43.483 42.059 0.052 0.000 1.174 258 L HN -0.204 nan 8.230 nan 0.000 0.443 259 V N 2.824 122.850 119.914 0.187 0.000 2.407 259 V HA 0.269 4.390 4.120 0.001 0.000 0.278 259 V C 0.238 176.400 176.094 0.115 0.000 1.037 259 V CA -0.891 61.432 62.300 0.038 0.000 0.900 259 V CB 1.244 32.833 31.823 -0.390 0.000 0.983 259 V HN 0.657 nan 8.190 nan 0.000 0.459 260 K N 2.026 122.460 120.400 0.057 0.000 2.154 260 K HA 0.374 4.694 4.320 0.001 0.000 0.264 260 K C 0.773 177.424 176.600 0.085 0.000 1.008 260 K CA -0.144 56.170 56.287 0.045 0.000 0.937 260 K CB 0.931 33.439 32.500 0.014 0.000 1.002 260 K HN 0.688 nan 8.250 nan 0.000 0.469 261 S N 1.300 117.041 115.700 0.069 0.000 3.631 261 S HA -0.225 4.245 4.470 0.001 0.000 0.366 261 S C -1.074 173.620 174.600 0.158 0.000 0.993 261 S CA 0.876 59.122 58.200 0.076 0.000 1.167 261 S CB -1.303 61.917 63.200 0.033 0.000 0.909 261 S HN 0.692 nan 8.310 nan 0.000 0.478 262 H N -0.152 118.952 119.070 0.056 0.000 2.934 262 H HA 0.618 5.174 4.556 0.001 0.000 0.340 262 H C -0.188 175.161 175.328 0.036 0.000 1.008 262 H CA 0.360 56.401 56.048 -0.012 0.000 1.317 262 H CB 1.183 30.858 29.762 -0.145 0.000 1.670 262 H HN 0.389 nan 8.280 nan 0.000 0.516 263 A N 5.178 127.787 122.820 -0.352 0.000 2.522 263 A HA 0.287 4.608 4.320 0.001 0.000 0.256 263 A C -0.984 176.278 177.584 -0.538 0.000 1.086 263 A CA 0.236 52.114 52.037 -0.266 0.000 0.763 263 A CB -0.685 18.209 19.000 -0.176 0.000 1.024 263 A HN 0.661 nan 8.150 nan 0.000 0.502 264 Y N 1.307 121.465 120.300 -0.238 0.000 2.457 264 Y HA 0.409 4.959 4.550 0.001 0.000 0.333 264 Y C 0.890 176.623 175.900 -0.278 0.000 1.119 264 Y CA -0.279 57.677 58.100 -0.240 0.000 1.143 264 Y CB 1.989 40.382 38.460 -0.112 0.000 1.230 264 Y HN 0.622 nan 8.280 nan 0.000 0.469 265 S N 1.382 116.984 115.700 -0.164 0.000 2.537 265 S HA 0.383 4.854 4.470 0.001 0.000 0.275 265 S C -0.652 173.784 174.600 -0.274 0.000 1.272 265 S CA -0.832 57.224 58.200 -0.240 0.000 1.050 265 S CB 0.972 64.015 63.200 -0.262 0.000 0.961 265 S HN 0.346 nan 8.310 nan 0.000 0.496 266 V N 3.462 123.197 119.914 -0.299 0.000 2.348 266 V HA 0.305 4.425 4.120 0.001 0.000 0.270 266 V C 1.212 177.099 176.094 -0.345 0.000 1.037 266 V CA -0.239 61.833 62.300 -0.380 0.000 0.872 266 V CB 0.546 32.140 31.823 -0.382 0.000 1.002 266 V HN 1.132 nan 8.190 nan 0.000 0.464 267 T N 0.396 114.714 114.554 -0.393 0.000 3.084 267 T HA 0.525 4.875 4.350 0.001 0.000 0.270 267 T C 0.463 174.970 174.700 -0.322 0.000 1.008 267 T CA 0.297 62.200 62.100 -0.328 0.000 0.900 267 T CB 0.401 69.078 68.868 -0.319 0.000 1.084 267 T HN 1.066 nan 8.240 nan 0.000 0.538 268 G N 0.764 109.344 108.800 -0.366 0.000 2.498 268 G HA2 0.483 4.444 3.960 0.001 0.000 0.301 268 G HA3 0.483 4.444 3.960 0.001 0.000 0.301 268 G C -1.472 173.322 174.900 -0.176 0.000 1.577 268 G CA -0.163 44.787 45.100 -0.251 0.000 0.868 268 G HN 0.952 nan 8.290 nan 0.000 0.599 269 V N -1.863 118.043 119.914 -0.013 0.000 2.876 269 V HA 0.987 5.107 4.120 0.001 0.000 0.312 269 V C -0.880 175.361 176.094 0.244 0.000 1.085 269 V CA -1.140 61.210 62.300 0.084 0.000 0.945 269 V CB 2.127 33.759 31.823 -0.318 0.000 1.017 269 V HN 0.779 nan 8.190 nan 0.000 0.428 270 E N 1.317 121.694 120.200 0.296 0.000 2.383 270 E HA 0.528 4.879 4.350 0.001 0.000 0.275 270 E C -1.518 175.095 176.600 0.021 0.000 0.918 270 E CA -0.561 55.901 56.400 0.105 0.000 0.764 270 E CB 3.138 32.727 29.700 -0.186 0.000 1.252 270 E HN 0.939 nan 8.360 nan 0.000 0.449 271 E N 1.270 121.436 120.200 -0.057 0.000 2.155 271 E HA 0.408 4.758 4.350 0.001 0.000 0.264 271 E C -0.618 175.885 176.600 -0.162 0.000 0.886 271 E CA -0.658 55.632 56.400 -0.183 0.000 0.752 271 E CB 1.485 31.061 29.700 -0.206 0.000 1.133 271 E HN 0.328 nan 8.360 nan 0.000 0.414 272 V N 1.506 121.290 119.914 -0.217 0.000 3.096 272 V HA 0.602 4.722 4.120 0.001 0.000 0.319 272 V C -0.419 175.630 176.094 -0.076 0.000 1.103 272 V CA -1.038 61.175 62.300 -0.145 0.000 1.016 272 V CB 1.971 33.678 31.823 -0.192 0.000 1.090 272 V HN 0.527 nan 8.190 nan 0.000 0.449 273 N N 1.848 120.545 118.700 -0.004 0.000 2.437 273 N HA 0.555 5.296 4.740 0.001 0.000 0.259 273 N C -1.510 174.058 175.510 0.096 0.000 0.983 273 N CA 0.061 53.120 53.050 0.014 0.000 0.937 273 N CB 1.350 39.839 38.487 0.004 0.000 1.122 273 N HN 0.844 nan 8.380 nan 0.000 0.499 274 F N 1.850 121.687 119.950 -0.189 0.000 2.653 274 F HA 0.180 4.708 4.527 0.001 0.000 0.327 274 F C -0.134 175.409 175.800 -0.427 0.000 1.195 274 F CA -0.455 57.446 58.000 -0.164 0.000 0.993 274 F CB 0.777 39.796 39.000 0.033 0.000 1.259 274 F HN 0.476 nan 8.300 nan 0.000 0.478 275 Q N 4.477 123.828 119.800 -0.749 0.000 2.468 275 Q HA -0.193 4.147 4.340 0.001 0.000 0.289 275 Q C 1.022 176.829 176.000 -0.320 0.000 1.299 275 Q CA 1.075 56.519 55.803 -0.598 0.000 0.838 275 Q CB -1.680 26.627 28.738 -0.717 0.000 1.195 275 Q HN 1.606 nan 8.270 nan 0.000 0.456 276 G N 0.009 108.675 108.800 -0.224 0.000 2.184 276 G HA2 -0.341 3.620 3.960 0.001 0.000 0.264 276 G HA3 -0.341 3.620 3.960 0.001 0.000 0.264 276 G C -0.038 174.862 174.900 0.000 0.000 0.975 276 G CA 0.660 45.714 45.100 -0.077 0.000 0.642 276 G HN 0.984 nan 8.290 nan 0.000 0.536 277 H N -1.660 117.411 119.070 0.002 0.000 2.928 277 H HA 0.669 5.226 4.556 0.001 0.000 0.371 277 H C -3.306 172.037 175.328 0.024 0.000 1.186 277 H CA -2.128 53.926 56.048 0.011 0.000 1.134 277 H CB 1.639 31.409 29.762 0.013 0.000 1.824 277 H HN 0.067 nan 8.280 nan 0.000 0.554 278 P HA 0.127 nan 4.420 nan 0.000 0.276 278 P C -0.429 176.945 177.300 0.123 0.000 1.235 278 P CA 0.038 63.171 63.100 0.055 0.000 0.772 278 P CB 0.821 32.514 31.700 -0.012 0.000 0.871 279 E N 2.802 123.007 120.200 0.008 0.000 2.165 279 E HA 0.260 4.611 4.350 0.001 0.000 0.266 279 E C -0.920 175.522 176.600 -0.263 0.000 0.889 279 E CA -0.694 55.684 56.400 -0.036 0.000 0.756 279 E CB 0.721 30.400 29.700 -0.036 0.000 1.131 279 E HN 0.130 nan 8.360 nan 0.000 0.411 280 K N 4.196 124.435 120.400 -0.268 0.000 2.258 280 K HA 0.404 4.725 4.320 0.001 0.000 0.284 280 K C -0.527 175.926 176.600 -0.246 0.000 1.051 280 K CA -0.263 55.814 56.287 -0.350 0.000 0.923 280 K CB 0.756 32.993 32.500 -0.438 0.000 1.046 280 K HN 0.472 nan 8.250 nan 0.000 0.474 281 L N 4.337 125.454 121.223 -0.177 0.000 2.362 281 L HA 0.603 4.943 4.340 0.001 0.000 0.271 281 L C -0.587 176.375 176.870 0.154 0.000 1.002 281 L CA -1.067 53.686 54.840 -0.146 0.000 0.818 281 L CB 1.705 43.529 42.059 -0.391 0.000 1.298 281 L HN 0.597 nan 8.230 nan 0.000 0.420 282 I N 2.078 122.709 120.570 0.102 0.000 2.608 282 I HA 0.462 4.632 4.170 0.001 0.000 0.295 282 I C -0.717 175.240 176.117 -0.266 0.000 1.049 282 I CA -0.589 60.638 61.300 -0.122 0.000 1.063 282 I CB 2.217 39.899 38.000 -0.530 0.000 1.248 282 I HN 0.646 nan 8.210 nan 0.000 0.424 283 R N 6.564 126.668 120.500 -0.661 0.000 2.338 283 R HA 0.633 4.973 4.340 0.001 0.000 0.317 283 R C -1.826 173.957 176.300 -0.862 0.000 0.968 283 R CA -0.562 54.867 56.100 -1.117 0.000 0.849 283 R CB 1.149 30.397 30.300 -1.754 0.000 1.128 283 R HN 0.501 nan 8.270 nan 0.000 0.448 284 L N 3.057 123.699 121.223 -0.968 0.000 2.319 284 L HA 0.588 4.928 4.340 0.001 0.000 0.267 284 L C -0.391 176.004 176.870 -0.792 0.000 1.011 284 L CA -0.595 53.723 54.840 -0.871 0.000 0.818 284 L CB 1.755 43.226 42.059 -0.981 0.000 1.316 284 L HN 0.577 nan 8.230 nan 0.000 0.432 285 R N 1.673 121.935 120.500 -0.397 0.000 2.502 285 R HA 0.330 4.671 4.340 0.001 0.000 0.298 285 R C -0.928 175.341 176.300 -0.050 0.000 1.018 285 R CA -0.665 55.310 56.100 -0.208 0.000 0.899 285 R CB 1.031 31.204 30.300 -0.211 0.000 1.181 285 R HN 0.662 nan 8.270 nan 0.000 0.444 286 N N 5.597 124.341 118.700 0.073 0.000 2.452 286 N HA 0.048 4.789 4.740 0.001 0.000 0.266 286 N C -1.718 173.703 175.510 -0.149 0.000 1.209 286 N CA -1.635 51.306 53.050 -0.181 0.000 0.929 286 N CB 1.306 39.798 38.487 0.008 0.000 1.063 286 N HN 0.431 nan 8.380 nan 0.000 0.472 287 P HA -0.034 nan 4.420 nan 0.000 0.234 287 P C 0.901 178.254 177.300 0.089 0.000 1.167 287 P CA 0.605 63.629 63.100 -0.127 0.000 0.763 287 P CB 0.012 31.583 31.700 -0.215 0.000 0.835 288 W N 0.858 122.153 121.300 -0.009 0.000 2.421 288 W HA 0.149 4.810 4.660 0.001 0.000 0.270 288 W C 1.673 178.171 176.519 -0.035 0.000 1.233 288 W CA 1.414 58.752 57.345 -0.011 0.000 1.226 288 W CB -1.723 27.744 29.460 0.011 0.000 1.121 288 W HN 0.199 nan 8.180 nan 0.000 0.579 289 G N 1.264 110.180 108.800 0.193 0.000 2.160 289 G HA2 -0.239 3.721 3.960 0.001 0.000 0.244 289 G HA3 -0.239 3.721 3.960 0.001 0.000 0.244 289 G C 0.056 175.054 174.900 0.163 0.000 1.022 289 G CA 0.577 45.744 45.100 0.111 0.000 0.741 289 G HN 0.426 nan 8.290 nan 0.000 0.508 293 W N 4.092 124.746 121.300 -1.078 0.000 2.626 293 W HA -0.123 4.537 4.660 0.001 0.000 0.331 293 W C 0.505 176.839 176.519 -0.308 0.000 1.076 293 W CA 1.822 58.746 57.345 -0.702 0.000 1.239 293 W CB 0.476 29.355 29.460 -0.967 0.000 1.129 293 W HN 0.632 nan 8.180 nan 0.000 0.557 294 S N 3.759 119.020 115.700 -0.732 0.000 2.539 294 S HA 0.258 4.729 4.470 0.001 0.000 0.221 294 S C 0.694 174.832 174.600 -0.770 0.000 0.987 294 S CA 0.102 57.962 58.200 -0.566 0.000 0.929 294 S CB 0.475 63.453 63.200 -0.369 0.000 0.832 294 S HN 0.555 nan 8.310 nan 0.000 0.492 295 G N 1.407 109.231 108.800 -1.627 0.000 2.509 295 G HA2 0.606 4.567 3.960 0.001 0.000 0.269 295 G HA3 0.606 4.567 3.960 0.001 0.000 0.269 295 G C 0.143 174.925 174.900 -0.196 0.000 1.416 295 G CA -0.560 43.925 45.100 -1.024 0.000 1.052 295 G HN 0.681 nan 8.290 nan 0.000 0.542 296 A N -2.117 120.785 122.820 0.137 0.000 2.567 296 A HA 0.338 4.658 4.320 0.001 0.000 0.240 296 A C 0.310 178.080 177.584 0.310 0.000 1.053 296 A CA 1.042 53.112 52.037 0.055 0.000 0.755 296 A CB -0.947 18.076 19.000 0.038 0.000 0.978 296 A HN 1.296 nan 8.150 nan 0.000 0.507 297 W N 0.290 121.620 121.300 0.050 0.000 2.062 297 W HA -0.302 4.359 4.660 0.001 0.000 0.257 297 W C 1.207 178.077 176.519 0.586 0.000 1.024 297 W CA 0.700 58.061 57.345 0.026 0.000 0.471 297 W CB -2.466 26.952 29.460 -0.070 0.000 2.039 297 W HN 1.094 nan 8.180 nan 0.000 1.321 298 S N 0.425 116.513 115.700 0.647 0.000 2.592 298 S HA 0.071 4.541 4.470 0.001 0.000 0.256 298 S C 1.112 176.068 174.600 0.593 0.000 1.369 298 S CA 0.462 59.013 58.200 0.584 0.000 0.984 298 S CB 0.796 64.108 63.200 0.186 0.000 0.919 298 S HN 0.098 nan 8.310 nan 0.000 0.576 299 D N 0.785 121.443 120.400 0.429 0.000 2.133 299 D HA -0.109 4.531 4.640 0.001 0.000 0.192 299 D C 0.699 177.134 176.300 0.224 0.000 1.001 299 D CA 1.793 55.971 54.000 0.297 0.000 0.844 299 D CB -0.232 40.688 40.800 0.200 0.000 0.944 299 D HN 0.671 nan 8.370 nan 0.000 0.447 300 D N -0.455 120.064 120.400 0.199 0.000 2.462 300 D HA 0.259 4.900 4.640 0.001 0.000 0.221 300 D C 0.023 176.419 176.300 0.160 0.000 1.173 300 D CA -0.110 53.978 54.000 0.147 0.000 0.831 300 D CB 0.221 41.069 40.800 0.080 0.000 1.001 300 D HN 0.056 nan 8.370 nan 0.000 0.499 301 A N 2.498 125.461 122.820 0.238 0.000 2.498 301 A HA 0.240 4.560 4.320 0.001 0.000 0.239 301 A C -1.014 176.631 177.584 0.103 0.000 1.068 301 A CA -0.692 51.417 52.037 0.121 0.000 0.766 301 A CB 0.521 19.557 19.000 0.059 0.000 1.003 301 A HN -0.054 nan 8.150 nan 0.000 0.497 302 P HA -0.055 nan 4.420 nan 0.000 0.229 302 P C 0.612 177.925 177.300 0.022 0.000 1.160 302 P CA 0.846 63.972 63.100 0.043 0.000 0.777 302 P CB 0.233 31.960 31.700 0.044 0.000 0.814 303 E N -0.250 119.756 120.200 -0.322 0.000 2.130 303 E HA -0.190 4.161 4.350 0.001 0.000 0.196 303 E C 1.719 178.078 176.600 -0.402 0.000 0.998 303 E CA 1.512 57.509 56.400 -0.672 0.000 0.806 303 E CB -0.975 27.413 29.700 -2.187 0.000 0.738 303 E HN 0.409 nan 8.360 nan 0.000 0.459 304 W N 0.974 122.192 121.300 -0.136 0.000 2.374 304 W HA -0.097 4.564 4.660 0.001 0.000 0.288 304 W C 1.568 178.123 176.519 0.060 0.000 1.218 304 W CA 0.380 57.767 57.345 0.070 0.000 1.245 304 W CB -0.141 29.366 29.460 0.078 0.000 1.126 304 W HN 0.029 nan 8.180 nan 0.000 0.545 305 N N -0.852 117.974 118.700 0.209 0.000 2.521 305 N HA -0.075 4.665 4.740 0.001 0.000 0.188 305 N C 0.450 175.808 175.510 -0.253 0.000 1.146 305 N CA 0.971 54.011 53.050 -0.017 0.000 0.893 305 N CB -0.333 38.090 38.487 -0.105 0.000 0.975 305 N HN 0.357 nan 8.380 nan 0.000 0.451 306 H N -0.557 118.608 119.070 0.158 0.000 2.649 306 H HA 0.253 4.810 4.556 0.001 0.000 0.258 306 H C 0.434 175.899 175.328 0.229 0.000 1.165 306 H CA -0.192 55.947 56.048 0.153 0.000 1.006 306 H CB 0.961 30.807 29.762 0.140 0.000 1.743 306 H HN 0.210 nan 8.280 nan 0.000 0.609 307 I N -3.390 117.359 120.570 0.299 0.000 3.206 307 I HA 0.366 4.536 4.170 0.001 0.000 0.313 307 I C 0.164 176.380 176.117 0.164 0.000 1.103 307 I CA -1.205 60.251 61.300 0.259 0.000 0.985 307 I CB 1.790 39.980 38.000 0.316 0.000 1.240 307 I HN -0.265 nan 8.210 nan 0.000 0.464 308 D N 3.584 124.056 120.400 0.120 0.000 2.531 308 D HA 0.023 4.664 4.640 0.001 0.000 0.239 308 D C -1.516 174.834 176.300 0.084 0.000 1.144 308 D CA -0.897 53.151 54.000 0.079 0.000 0.869 308 D CB 1.315 42.148 40.800 0.054 0.000 1.160 308 D HN 0.391 nan 8.370 nan 0.000 0.484 309 P HA -0.159 nan 4.420 nan 0.000 0.218 309 P C 1.110 178.431 177.300 0.035 0.000 1.146 309 P CA 0.875 64.003 63.100 0.048 0.000 0.813 309 P CB 0.322 32.038 31.700 0.026 0.000 0.778 310 R N -0.264 120.253 120.500 0.030 0.000 2.073 310 R HA 0.049 4.390 4.340 0.001 0.000 0.229 310 R C 2.360 178.669 176.300 0.014 0.000 1.120 310 R CA 0.835 56.945 56.100 0.016 0.000 0.967 310 R CB -0.746 29.562 30.300 0.013 0.000 0.862 310 R HN 0.224 nan 8.270 nan 0.000 0.436 311 R N 1.182 121.702 120.500 0.033 0.000 2.115 311 R HA -0.070 4.270 4.340 0.001 0.000 0.230 311 R C 2.115 178.439 176.300 0.041 0.000 1.111 311 R CA 0.893 57.014 56.100 0.034 0.000 0.976 311 R CB -0.322 30.011 30.300 0.055 0.000 0.870 311 R HN 0.286 nan 8.270 nan 0.000 0.445 312 K N 1.170 121.621 120.400 0.085 0.000 2.025 312 K HA -0.198 4.123 4.320 0.001 0.000 0.207 312 K C 1.932 178.457 176.600 -0.125 0.000 1.049 312 K CA 1.669 57.977 56.287 0.035 0.000 0.933 312 K CB 0.011 32.593 32.500 0.137 0.000 0.714 312 K HN -0.097 nan 8.250 nan 0.000 0.438 313 E N 1.375 121.540 120.200 -0.058 0.000 2.077 313 E HA -0.224 4.127 4.350 0.001 0.000 0.193 313 E C 1.815 178.370 176.600 -0.075 0.000 0.989 313 E CA 1.711 58.072 56.400 -0.066 0.000 0.800 313 E CB -0.104 29.579 29.700 -0.029 0.000 0.746 313 E HN 0.432 nan 8.360 nan 0.000 0.452 314 E N -0.470 119.695 120.200 -0.059 0.000 2.051 314 E HA -0.168 4.183 4.350 0.001 0.000 0.192 314 E C 1.881 178.445 176.600 -0.059 0.000 0.991 314 E CA 1.489 57.864 56.400 -0.042 0.000 0.799 314 E CB -0.027 29.659 29.700 -0.025 0.000 0.748 314 E HN 0.381 nan 8.360 nan 0.000 0.449 315 L N -0.290 120.833 121.223 -0.166 0.000 2.500 315 L HA 0.127 4.467 4.340 0.001 0.000 0.219 315 L C 0.798 177.448 176.870 -0.367 0.000 1.057 315 L CA -0.074 54.628 54.840 -0.230 0.000 0.854 315 L CB 0.354 42.145 42.059 -0.447 0.000 1.078 315 L HN -0.021 nan 8.230 nan 0.000 0.480 316 D N 2.131 122.087 120.400 -0.740 0.000 2.483 316 D HA 0.084 4.724 4.640 0.001 0.000 0.220 316 D C -0.332 175.768 176.300 -0.333 0.000 1.173 316 D CA -0.048 53.423 54.000 -0.881 0.000 0.964 316 D CB 0.405 40.323 40.800 -1.469 0.000 1.046 316 D HN -0.171 nan 8.370 nan 0.000 0.517 317 K N 2.824 123.160 120.400 -0.108 0.000 2.227 317 K HA 0.240 4.561 4.320 0.001 0.000 0.280 317 K C 0.133 176.735 176.600 0.003 0.000 1.041 317 K CA -0.442 55.827 56.287 -0.029 0.000 0.905 317 K CB 1.418 33.933 32.500 0.026 0.000 1.068 317 K HN 0.285 nan 8.250 nan 0.000 0.470 318 K N 2.477 122.876 120.400 -0.003 0.000 2.403 318 K HA 0.248 4.568 4.320 0.001 0.000 0.235 318 K C -0.724 175.900 176.600 0.039 0.000 1.142 318 K CA -0.299 56.002 56.287 0.023 0.000 1.114 318 K CB 0.415 32.918 32.500 0.006 0.000 1.777 318 K HN 0.218 nan 8.250 nan 0.000 0.424 319 V N 1.082 121.032 119.914 0.059 0.000 2.623 319 V HA 0.126 4.246 4.120 0.001 0.000 0.304 319 V C -0.308 175.836 176.094 0.084 0.000 1.054 319 V CA -1.061 61.275 62.300 0.059 0.000 0.882 319 V CB 1.859 33.712 31.823 0.050 0.000 1.002 319 V HN 0.399 nan 8.190 nan 0.000 0.424 320 E N 3.858 124.105 120.200 0.079 0.000 1.791 320 E HA 0.161 4.512 4.350 0.001 0.000 0.263 320 E C 0.266 176.924 176.600 0.096 0.000 1.213 320 E CA 0.043 56.501 56.400 0.097 0.000 0.991 320 E CB 0.105 29.853 29.700 0.081 0.000 1.068 320 E HN 0.770 nan 8.360 nan 0.000 0.417 321 D N 2.376 122.843 120.400 0.112 0.000 2.525 321 D HA 0.170 4.810 4.640 0.001 0.000 0.231 321 D C 1.174 177.539 176.300 0.108 0.000 1.216 321 D CA 0.245 54.299 54.000 0.090 0.000 0.813 321 D CB 0.041 40.876 40.800 0.059 0.000 1.108 321 D HN 0.464 nan 8.370 nan 0.000 0.524 322 G N 0.618 109.524 108.800 0.177 0.000 2.217 322 G HA2 -0.288 3.673 3.960 0.001 0.000 0.246 322 G HA3 -0.288 3.673 3.960 0.001 0.000 0.246 322 G C 0.008 175.075 174.900 0.280 0.000 0.990 322 G CA 0.232 45.471 45.100 0.232 0.000 0.627 322 G HN 0.585 nan 8.290 nan 0.000 0.522 323 E N 0.016 120.322 120.200 0.177 0.000 2.171 323 E HA 0.696 5.047 4.350 0.001 0.000 0.271 323 E C -0.290 176.363 176.600 0.088 0.000 0.916 323 E CA -1.190 55.192 56.400 -0.030 0.000 0.774 323 E CB 0.875 30.497 29.700 -0.130 0.000 1.128 323 E HN 0.649 nan 8.360 nan 0.000 0.403 324 F N 0.739 120.651 119.950 -0.063 0.000 2.686 324 F HA 0.620 5.148 4.527 0.001 0.000 0.311 324 F C -1.612 174.124 175.800 -0.107 0.000 1.128 324 F CA -1.396 56.633 58.000 0.049 0.000 0.946 324 F CB 0.547 39.698 39.000 0.251 0.000 1.336 324 F HN 0.305 nan 8.300 nan 0.000 0.457 325 W N 1.904 123.485 121.300 0.469 0.000 2.359 325 W HA 0.801 5.461 4.660 0.001 0.000 0.344 325 W C -0.410 176.387 176.519 0.464 0.000 1.170 325 W CA -0.593 56.968 57.345 0.360 0.000 1.296 325 W CB 1.403 31.167 29.460 0.506 0.000 1.197 325 W HN 0.391 nan 8.180 nan 0.000 0.618 326 M N 1.334 121.178 119.600 0.408 0.000 2.575 326 M HA 0.261 4.742 4.480 0.001 0.000 0.284 326 M C -0.140 176.201 176.300 0.068 0.000 1.253 326 M CA -1.030 54.399 55.300 0.215 0.000 0.861 326 M CB 2.264 34.800 32.600 -0.107 0.000 1.733 326 M HN 0.422 nan 8.290 nan 0.000 0.462 327 S N 0.679 116.422 115.700 0.071 0.000 2.564 327 S HA 0.162 4.633 4.470 0.001 0.000 0.278 327 S C 0.689 175.297 174.600 0.012 0.000 1.333 327 S CA -0.636 57.516 58.200 -0.079 0.000 1.048 327 S CB 0.812 64.063 63.200 0.084 0.000 0.900 327 S HN 0.732 nan 8.310 nan 0.000 0.505 328 L N 3.372 124.592 121.223 -0.006 0.000 2.127 328 L HA -0.101 4.240 4.340 0.001 0.000 0.211 328 L C 2.624 179.579 176.870 0.142 0.000 1.089 328 L CA 2.405 57.296 54.840 0.084 0.000 0.757 328 L CB -1.327 40.783 42.059 0.085 0.000 0.899 328 L HN 1.005 nan 8.230 nan 0.000 0.434 329 S N -1.812 113.945 115.700 0.096 0.000 2.355 329 S HA -0.170 4.301 4.470 0.001 0.000 0.222 329 S C 1.746 176.409 174.600 0.105 0.000 1.031 329 S CA 1.113 59.371 58.200 0.097 0.000 0.993 329 S CB -0.694 62.559 63.200 0.088 0.000 0.859 329 S HN 0.451 nan 8.310 nan 0.000 0.453 330 D N 0.812 121.283 120.400 0.118 0.000 2.178 330 D HA 0.023 4.664 4.640 0.001 0.000 0.202 330 D C 1.504 177.823 176.300 0.032 0.000 0.974 330 D CA 0.643 54.693 54.000 0.083 0.000 0.841 330 D CB -0.454 40.405 40.800 0.098 0.000 0.953 330 D HN 0.440 nan 8.370 nan 0.000 0.478 331 F N 1.817 121.712 119.950 -0.091 0.000 2.069 331 F HA -0.242 4.286 4.527 0.001 0.000 0.298 331 F C 2.216 178.041 175.800 0.040 0.000 1.113 331 F CA 1.608 59.566 58.000 -0.069 0.000 1.214 331 F CB -0.509 38.387 39.000 -0.174 0.000 0.978 331 F HN -0.073 nan 8.300 nan 0.000 0.474 332 V N -0.333 119.533 119.914 -0.080 0.000 2.626 332 V HA -0.169 3.952 4.120 0.001 0.000 0.252 332 V C 2.455 178.493 176.094 -0.093 0.000 1.067 332 V CA 2.052 64.258 62.300 -0.158 0.000 1.081 332 V CB -1.154 30.666 31.823 -0.006 0.000 0.686 332 V HN 0.497 nan 8.190 nan 0.000 0.468 333 R N -0.791 119.692 120.500 -0.029 0.000 2.115 333 R HA -0.058 4.283 4.340 0.001 0.000 0.226 333 R C 2.365 178.649 176.300 -0.026 0.000 1.100 333 R CA 1.380 57.477 56.100 -0.005 0.000 0.980 333 R CB -0.076 30.248 30.300 0.040 0.000 0.875 333 R HN 0.558 nan 8.270 nan 0.000 0.445 334 Q N -0.717 119.055 119.800 -0.048 0.000 2.226 334 Q HA 0.092 4.433 4.340 0.001 0.000 0.199 334 Q C 0.127 175.965 176.000 -0.270 0.000 0.945 334 Q CA 0.735 56.471 55.803 -0.112 0.000 0.861 334 Q CB 0.268 28.934 28.738 -0.121 0.000 0.953 334 Q HN 0.141 nan 8.270 nan 0.000 0.490 335 F N -0.218 119.546 119.950 -0.311 0.000 2.408 335 F HA 0.157 4.684 4.527 0.001 0.000 0.325 335 F C 1.590 177.231 175.800 -0.265 0.000 1.082 335 F CA -0.261 57.538 58.000 -0.335 0.000 1.032 335 F CB 1.427 40.069 39.000 -0.597 0.000 1.259 335 F HN -0.193 nan 8.300 nan 0.000 0.503 336 S N -0.178 115.530 115.700 0.014 0.000 2.506 336 S HA 0.217 4.688 4.470 0.001 0.000 0.230 336 S C 0.248 174.868 174.600 0.033 0.000 1.066 336 S CA 0.035 58.241 58.200 0.010 0.000 0.940 336 S CB 0.351 63.562 63.200 0.018 0.000 0.818 336 S HN 0.506 nan 8.310 nan 0.000 0.518 337 R N 0.222 120.769 120.500 0.079 0.000 2.626 337 R HA 0.540 4.880 4.340 0.001 0.000 0.274 337 R C -2.333 174.075 176.300 0.181 0.000 1.031 337 R CA -0.628 55.555 56.100 0.138 0.000 0.898 337 R CB 1.426 31.822 30.300 0.160 0.000 1.222 337 R HN 0.166 nan 8.270 nan 0.000 0.455 338 L N 2.286 123.650 121.223 0.235 0.000 2.333 338 L HA 0.511 4.851 4.340 0.001 0.000 0.280 338 L C -0.854 176.169 176.870 0.256 0.000 1.004 338 L CA -0.055 54.926 54.840 0.235 0.000 0.820 338 L CB 1.713 43.901 42.059 0.215 0.000 1.247 338 L HN 0.677 nan 8.230 nan 0.000 0.416 339 E N 5.283 125.569 120.200 0.143 0.000 2.175 339 E HA 0.469 4.819 4.350 0.001 0.000 0.278 339 E C -1.339 175.202 176.600 -0.099 0.000 0.969 339 E CA -0.584 55.767 56.400 -0.082 0.000 0.796 339 E CB 1.154 30.837 29.700 -0.028 0.000 1.104 339 E HN 0.673 nan 8.360 nan 0.000 0.395 340 I N 4.575 125.057 120.570 -0.147 0.000 2.411 340 I HA 0.212 4.383 4.170 0.001 0.000 0.284 340 I C -0.552 175.492 176.117 -0.121 0.000 1.012 340 I CA -0.890 60.358 61.300 -0.088 0.000 1.119 340 I CB 1.504 39.510 38.000 0.010 0.000 1.261 340 I HN 0.527 nan 8.210 nan 0.000 0.448 341 C N 7.362 126.615 119.300 -0.077 0.000 2.176 341 C HA 0.372 4.833 4.460 0.001 0.000 0.329 341 C C 0.121 175.107 174.990 -0.006 0.000 1.113 341 C CA -0.631 58.372 59.018 -0.025 0.000 1.562 341 C CB -1.115 26.656 27.740 0.051 0.000 2.040 341 C HN 0.637 nan 8.230 nan 0.000 0.460 342 N N 5.152 123.838 118.700 -0.023 0.000 2.458 342 N HA 0.338 5.078 4.740 0.001 0.000 0.270 342 N C -0.166 175.320 175.510 -0.041 0.000 1.102 342 N CA -0.204 52.830 53.050 -0.027 0.000 0.967 342 N CB 1.173 39.643 38.487 -0.027 0.000 1.078 342 N HN 0.504 nan 8.380 nan 0.000 0.471 343 L N 0.000 121.197 121.223 -0.043 0.000 2.949 343 L HA 0.000 4.341 4.340 0.001 0.000 0.249 343 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 343 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 343 L HN 0.000 nan 8.230 nan 0.000 0.502