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 2b4o_1_B DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGMDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG MRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGKTTAFM VMTDMLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VMIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.700 174.700 0.000 0.000 1.109 34 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 34 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 35 V N 1.477 121.394 119.914 0.005 0.000 2.644 35 V HA 0.647 4.768 4.120 0.002 0.000 0.295 35 V C 1.333 177.441 176.094 0.023 0.000 1.053 35 V CA 0.043 62.353 62.300 0.018 0.000 0.987 35 V CB 0.983 32.826 31.823 0.033 0.000 1.006 35 V HN 0.988 nan 8.190 nan 0.000 0.472 36 T N 1.865 116.436 114.554 0.029 0.000 2.770 36 T HA 0.055 4.406 4.350 0.002 0.000 0.263 36 T C 0.419 175.150 174.700 0.050 0.000 1.039 36 T CA 1.374 63.493 62.100 0.032 0.000 1.142 36 T CB -0.177 68.708 68.868 0.028 0.000 0.868 36 T HN 0.827 nan 8.240 nan 0.000 0.435 37 E N 1.601 121.850 120.200 0.081 0.000 2.244 37 E HA 0.333 4.684 4.350 0.002 0.000 0.260 37 E C -2.571 174.127 176.600 0.164 0.000 0.884 37 E CA -2.235 54.239 56.400 0.123 0.000 0.777 37 E CB 1.916 31.720 29.700 0.173 0.000 1.197 37 E HN 0.240 nan 8.360 nan 0.000 0.416 38 P HA 0.134 nan 4.420 nan 0.000 0.274 38 P C 0.170 177.472 177.300 0.003 0.000 1.256 38 P CA -0.500 62.635 63.100 0.059 0.000 0.795 38 P CB 0.796 32.494 31.700 -0.003 0.000 1.038 39 V N 0.640 120.504 119.914 -0.083 0.000 2.694 39 V HA 0.270 4.391 4.120 0.002 0.000 0.306 39 V C 1.768 177.681 176.094 -0.302 0.000 1.054 39 V CA 1.823 63.900 62.300 -0.372 0.000 1.161 39 V CB -0.460 31.226 31.823 -0.228 0.000 0.916 39 V HN 1.121 nan 8.190 nan 0.000 0.490 40 G N 3.941 112.492 108.800 -0.415 0.000 2.176 40 G HA2 -0.212 3.749 3.960 0.002 0.000 0.232 40 G HA3 -0.212 3.749 3.960 0.002 0.000 0.232 40 G C 0.519 175.471 174.900 0.086 0.000 0.986 40 G CA 0.208 45.263 45.100 -0.075 0.000 0.643 40 G HN 0.795 nan 8.290 nan 0.000 0.522 41 S N -0.252 115.439 115.700 -0.014 0.000 3.031 41 S HA 0.356 4.827 4.470 0.002 0.000 0.253 41 S C 1.185 175.912 174.600 0.212 0.000 0.996 41 S CA -0.252 58.010 58.200 0.103 0.000 1.098 41 S CB 0.065 63.316 63.200 0.085 0.000 1.042 41 S HN 0.328 nan 8.310 nan 0.000 0.593 42 Y N 2.077 122.469 120.300 0.154 0.000 2.207 42 Y HA -0.125 4.426 4.550 0.002 0.000 0.287 42 Y C 2.591 178.622 175.900 0.218 0.000 1.156 42 Y CA 0.385 58.580 58.100 0.157 0.000 1.182 42 Y CB -1.124 37.411 38.460 0.124 0.000 0.979 42 Y HN 0.449 nan 8.280 nan 0.000 0.521 43 A N 0.277 123.342 122.820 0.409 0.000 2.024 43 A HA -0.228 4.093 4.320 0.002 0.000 0.220 43 A C 2.308 179.879 177.584 -0.021 0.000 1.164 43 A CA 1.428 53.537 52.037 0.120 0.000 0.643 43 A CB -0.645 18.242 19.000 -0.188 0.000 0.806 43 A HN 0.438 nan 8.150 nan 0.000 0.451 44 R N -0.606 119.918 120.500 0.039 0.000 2.241 44 R HA -0.040 4.301 4.340 0.002 0.000 0.224 44 R C 2.110 178.430 176.300 0.034 0.000 1.101 44 R CA 0.846 56.951 56.100 0.008 0.000 0.995 44 R CB -0.333 29.988 30.300 0.035 0.000 0.870 44 R HN 0.527 nan 8.270 nan 0.000 0.463 45 A N 0.914 123.783 122.820 0.081 0.000 2.067 45 A HA -0.027 4.294 4.320 0.002 0.000 0.217 45 A C 0.539 178.179 177.584 0.093 0.000 1.156 45 A CA 0.438 52.525 52.037 0.083 0.000 0.683 45 A CB 0.117 19.172 19.000 0.090 0.000 0.808 45 A HN 0.095 nan 8.150 nan 0.000 0.455 46 E N 0.581 120.836 120.200 0.092 0.000 2.390 46 E HA 0.188 4.539 4.350 0.002 0.000 0.261 46 E C -0.504 176.179 176.600 0.138 0.000 1.076 46 E CA -0.056 56.432 56.400 0.146 0.000 0.905 46 E CB 0.450 30.194 29.700 0.072 0.000 0.984 46 E HN 0.363 nan 8.360 nan 0.000 0.427 47 R N 2.805 123.460 120.500 0.258 0.000 2.198 47 R HA 0.183 4.524 4.340 0.002 0.000 0.339 47 R C -1.753 174.731 176.300 0.307 0.000 1.020 47 R CA -1.639 54.583 56.100 0.203 0.000 0.864 47 R CB 0.555 30.938 30.300 0.139 0.000 1.105 47 R HN 0.215 nan 8.270 nan 0.000 0.463 48 P HA -0.263 nan 4.420 nan 0.000 0.216 48 P C 0.946 178.379 177.300 0.222 0.000 1.150 48 P CA 1.239 64.471 63.100 0.219 0.000 0.837 48 P CB 0.184 31.937 31.700 0.087 0.000 0.786 49 Q N -0.912 118.961 119.800 0.122 0.000 2.439 49 Q HA -0.153 4.188 4.340 0.002 0.000 0.211 49 Q C 0.534 176.528 176.000 -0.011 0.000 0.978 49 Q CA 1.259 57.096 55.803 0.057 0.000 0.897 49 Q CB -0.716 28.040 28.738 0.031 0.000 0.956 49 Q HN 0.235 nan 8.270 nan 0.000 0.483 50 D N -0.375 119.991 120.400 -0.057 0.000 2.349 50 D HA 0.102 4.743 4.640 0.002 0.000 0.214 50 D C -0.537 175.305 176.300 -0.764 0.000 1.063 50 D CA 0.208 53.961 54.000 -0.411 0.000 0.847 50 D CB 0.303 40.760 40.800 -0.571 0.000 0.933 50 D HN 0.297 nan 8.370 nan 0.000 0.513 51 F N 0.923 120.879 119.950 0.010 0.000 2.733 51 F HA 0.182 4.710 4.527 0.002 0.000 0.380 51 F C 0.550 176.343 175.800 -0.011 0.000 1.324 51 F CA -0.728 57.267 58.000 -0.008 0.000 1.178 51 F CB 0.450 39.491 39.000 0.068 0.000 1.093 51 F HN -0.383 nan 8.300 nan 0.000 0.512 52 E N 1.216 121.478 120.200 0.103 0.000 2.392 52 E HA 0.191 4.542 4.350 0.002 0.000 0.264 52 E C 0.752 177.371 176.600 0.031 0.000 1.024 52 E CA -0.030 56.428 56.400 0.097 0.000 0.903 52 E CB 1.057 30.818 29.700 0.101 0.000 0.963 52 E HN 0.401 nan 8.360 nan 0.000 0.432 53 G N 1.241 110.001 108.800 -0.067 0.000 2.491 53 G HA2 0.198 4.159 3.960 0.002 0.000 0.238 53 G HA3 0.198 4.159 3.960 0.002 0.000 0.238 53 G C 0.057 174.542 174.900 -0.691 0.000 1.277 53 G CA -0.237 44.446 45.100 -0.696 0.000 0.851 53 G HN 0.561 nan 8.290 nan 0.000 0.573 54 F N -0.191 119.101 119.950 -1.098 0.000 2.974 54 F HA 0.588 5.116 4.527 0.002 0.000 0.357 54 F C -0.389 174.920 175.800 -0.819 0.000 1.114 54 F CA -0.814 56.777 58.000 -0.683 0.000 1.099 54 F CB 0.161 39.000 39.000 -0.268 0.000 1.205 54 F HN 0.567 nan 8.300 nan 0.000 0.535 55 V N 0.112 119.027 119.914 -1.666 0.000 3.108 55 V HA 0.300 4.421 4.120 0.002 0.000 0.287 55 V C -1.880 173.875 176.094 -0.565 0.000 1.436 55 V CA -1.175 60.675 62.300 -0.750 0.000 1.001 55 V CB 1.647 33.307 31.823 -0.271 0.000 1.141 55 V HN 0.281 nan 8.190 nan 0.000 0.443 56 W N 5.738 127.060 121.300 0.037 0.000 2.585 56 W HA 0.453 5.114 4.660 0.001 0.000 0.337 56 W C 0.855 177.307 176.519 -0.111 0.000 1.226 56 W CA -0.103 57.299 57.345 0.096 0.000 1.463 56 W CB 0.391 29.936 29.460 0.142 0.000 1.458 56 W HN 0.505 nan 8.180 nan 0.000 0.458 57 R N 3.640 124.212 120.500 0.119 0.000 2.390 57 R HA 0.244 4.585 4.340 0.002 0.000 0.291 57 R C -0.410 175.889 176.300 -0.001 0.000 1.070 57 R CA -0.910 55.162 56.100 -0.047 0.000 1.014 57 R CB 0.620 30.832 30.300 -0.146 0.000 1.007 57 R HN 0.439 nan 8.270 nan 0.000 0.466 58 L N 4.861 126.048 121.223 -0.061 0.000 2.369 58 L HA 0.111 4.452 4.340 0.002 0.000 0.279 58 L C 0.166 177.007 176.870 -0.047 0.000 1.108 58 L CA 0.517 55.330 54.840 -0.045 0.000 0.852 58 L CB 1.023 43.051 42.059 -0.052 0.000 1.169 58 L HN 0.729 nan 8.230 nan 0.000 0.452 59 D N 3.030 123.406 120.400 -0.040 0.000 2.249 59 D HA 0.022 4.663 4.640 0.002 0.000 0.205 59 D C 0.140 176.426 176.300 -0.023 0.000 0.962 59 D CA 0.870 54.841 54.000 -0.048 0.000 0.860 59 D CB 0.182 40.931 40.800 -0.085 0.000 0.955 59 D HN 0.528 nan 8.370 nan 0.000 0.505 60 N N 0.348 119.047 118.700 -0.001 0.000 2.635 60 N HA -0.042 4.699 4.740 0.002 0.000 0.260 60 N C -1.037 174.492 175.510 0.032 0.000 1.078 60 N CA -0.198 52.869 53.050 0.028 0.000 1.012 60 N CB 1.786 40.310 38.487 0.062 0.000 1.677 60 N HN -0.255 nan 8.380 nan 0.000 0.514 61 D N 1.403 121.819 120.400 0.027 0.000 2.363 61 D HA 0.139 4.780 4.640 0.002 0.000 0.226 61 D C 1.222 177.540 176.300 0.030 0.000 1.020 61 D CA 0.790 54.803 54.000 0.023 0.000 0.892 61 D CB -0.338 40.472 40.800 0.018 0.000 0.900 61 D HN 0.837 nan 8.370 nan 0.000 0.531 62 G N 0.531 109.357 108.800 0.043 0.000 2.233 62 G HA2 -0.388 3.573 3.960 0.002 0.000 0.270 62 G HA3 -0.388 3.573 3.960 0.002 0.000 0.270 62 G C 1.200 176.116 174.900 0.026 0.000 1.011 62 G CA 0.689 45.814 45.100 0.042 0.000 0.762 62 G HN 0.305 nan 8.290 nan 0.000 0.511 63 K N -0.169 120.246 120.400 0.025 0.000 2.116 63 K HA 0.047 4.368 4.320 0.002 0.000 0.203 63 K C 1.216 177.824 176.600 0.014 0.000 1.052 63 K CA 0.809 57.107 56.287 0.017 0.000 0.952 63 K CB 0.004 32.515 32.500 0.018 0.000 0.729 63 K HN 0.541 nan 8.250 nan 0.000 0.446 64 E N -0.093 120.118 120.200 0.020 0.000 2.314 64 E HA 0.222 4.573 4.350 0.002 0.000 0.262 64 E C 0.909 177.506 176.600 -0.004 0.000 1.093 64 E CA -0.114 56.293 56.400 0.012 0.000 0.908 64 E CB 0.900 30.616 29.700 0.026 0.000 1.091 64 E HN 0.011 nan 8.360 nan 0.000 0.425 65 A N 1.497 124.302 122.820 -0.025 0.000 1.970 65 A HA 0.060 4.381 4.320 0.002 0.000 0.216 65 A C 0.894 178.422 177.584 -0.093 0.000 1.170 65 A CA 0.898 52.900 52.037 -0.058 0.000 0.645 65 A CB 0.004 18.963 19.000 -0.068 0.000 0.816 65 A HN 0.432 nan 8.150 nan 0.000 0.447 66 L N -0.524 120.648 121.223 -0.085 0.000 2.301 66 L HA 0.415 4.756 4.340 0.002 0.000 0.264 66 L C -2.376 174.501 176.870 0.011 0.000 1.016 66 L CA -2.663 52.099 54.840 -0.130 0.000 0.821 66 L CB 2.028 43.928 42.059 -0.265 0.000 1.346 66 L HN -0.025 nan 8.230 nan 0.000 0.429 67 P HA 0.145 nan 4.420 nan 0.000 0.274 67 P C -0.976 176.461 177.300 0.230 0.000 1.256 67 P CA -0.580 62.653 63.100 0.221 0.000 0.795 67 P CB 0.588 32.530 31.700 0.403 0.000 1.038 68 R N 0.969 121.595 120.500 0.209 0.000 2.679 68 R HA 0.119 4.460 4.340 0.002 0.000 0.269 68 R C 0.899 177.343 176.300 0.240 0.000 1.076 68 R CA -0.161 56.053 56.100 0.191 0.000 1.160 68 R CB -0.905 29.480 30.300 0.141 0.000 1.054 68 R HN 0.586 nan 8.270 nan 0.000 0.507 69 N N 0.335 119.161 118.700 0.210 0.000 2.708 69 N HA -0.264 4.477 4.740 0.002 0.000 0.249 69 N C -0.426 175.231 175.510 0.246 0.000 1.097 69 N CA 0.648 53.818 53.050 0.199 0.000 0.710 69 N CB -1.295 37.296 38.487 0.174 0.000 1.032 69 N HN 0.447 nan 8.380 nan 0.000 0.551 70 F N 2.289 122.340 119.950 0.168 0.000 2.578 70 F HA 0.147 4.675 4.527 0.002 0.000 0.376 70 F C 1.096 177.006 175.800 0.184 0.000 1.085 70 F CA 0.053 58.175 58.000 0.204 0.000 1.260 70 F CB 0.492 39.593 39.000 0.168 0.000 1.095 70 F HN 0.163 nan 8.300 nan 0.000 0.573 71 R N 3.062 123.177 120.500 -0.641 0.000 2.634 71 R HA 0.610 4.951 4.340 0.002 0.000 0.263 71 R C -1.614 174.477 176.300 -0.349 0.000 1.060 71 R CA -0.824 55.044 56.100 -0.387 0.000 0.898 71 R CB 1.334 31.579 30.300 -0.093 0.000 1.253 71 R HN 0.653 nan 8.270 nan 0.000 0.461 72 T N -1.980 112.498 114.554 -0.127 0.000 2.901 72 T HA 0.284 4.635 4.350 0.002 0.000 0.293 72 T C 0.826 175.599 174.700 0.121 0.000 1.084 72 T CA -0.301 61.866 62.100 0.113 0.000 1.008 72 T CB 1.790 70.850 68.868 0.319 0.000 1.170 72 T HN 0.670 nan 8.240 nan 0.000 0.509 73 S N 0.141 115.918 115.700 0.129 0.000 2.603 73 S HA 0.158 4.629 4.470 0.002 0.000 0.229 73 S C 1.785 176.444 174.600 0.098 0.000 0.972 73 S CA 0.233 58.471 58.200 0.064 0.000 0.935 73 S CB -0.624 62.562 63.200 -0.023 0.000 0.769 73 S HN 1.036 nan 8.310 nan 0.000 0.536 74 A N 0.935 123.858 122.820 0.172 0.000 2.220 74 A HA 0.250 4.571 4.320 0.002 0.000 0.211 74 A C 0.304 177.958 177.584 0.117 0.000 1.176 74 A CA -0.219 51.918 52.037 0.166 0.000 0.834 74 A CB -0.077 19.071 19.000 0.248 0.000 0.868 74 A HN 0.405 nan 8.150 nan 0.000 0.488 75 D N 0.891 121.351 120.400 0.101 0.000 2.400 75 D HA 0.415 5.056 4.640 0.002 0.000 0.238 75 D C 0.501 176.832 176.300 0.052 0.000 1.157 75 D CA 0.694 54.737 54.000 0.072 0.000 0.889 75 D CB 0.741 41.572 40.800 0.051 0.000 1.199 75 D HN 0.325 nan 8.370 nan 0.000 0.436 76 A N 1.426 124.272 122.820 0.043 0.000 2.351 76 A HA 0.374 4.695 4.320 0.002 0.000 0.257 76 A C 0.132 177.727 177.584 0.018 0.000 1.087 76 A CA -0.552 51.503 52.037 0.030 0.000 0.798 76 A CB 0.161 19.177 19.000 0.028 0.000 1.033 76 A HN 0.542 nan 8.150 nan 0.000 0.488 77 L N 2.388 123.619 121.223 0.013 0.000 2.361 77 L HA 0.310 4.651 4.340 0.002 0.000 0.278 77 L C 1.023 177.889 176.870 -0.006 0.000 1.113 77 L CA -0.201 54.641 54.840 0.004 0.000 0.849 77 L CB 0.168 42.237 42.059 0.017 0.000 1.155 77 L HN 0.937 nan 8.230 nan 0.000 0.452 78 R N 3.282 123.764 120.500 -0.030 0.000 2.607 78 R HA 0.787 5.128 4.340 0.002 0.000 0.261 78 R C -0.212 176.063 176.300 -0.042 0.000 1.051 78 R CA -0.797 55.282 56.100 -0.034 0.000 1.110 78 R CB 0.791 31.063 30.300 -0.046 0.000 1.158 78 R HN 0.521 nan 8.270 nan 0.000 0.543 79 A N 1.964 124.767 122.820 -0.028 0.000 2.483 79 A HA 0.271 4.592 4.320 0.002 0.000 0.238 79 A C -1.828 175.734 177.584 -0.037 0.000 1.070 79 A CA -1.170 50.858 52.037 -0.015 0.000 0.770 79 A CB -0.494 18.502 19.000 -0.007 0.000 1.008 79 A HN 0.707 nan 8.150 nan 0.000 0.497 80 P HA 0.168 nan 4.420 nan 0.000 0.274 80 P C -0.598 176.773 177.300 0.117 0.000 1.237 80 P CA -0.253 62.890 63.100 0.072 0.000 0.793 80 P CB 0.594 32.329 31.700 0.059 0.000 0.977 81 E N 1.380 121.777 120.200 0.328 0.000 2.316 81 E HA 0.013 4.364 4.350 0.002 0.000 0.275 81 E C 1.204 177.784 176.600 -0.032 0.000 1.029 81 E CA -0.503 55.987 56.400 0.149 0.000 0.871 81 E CB 0.524 30.379 29.700 0.258 0.000 1.022 81 E HN 0.248 nan 8.360 nan 0.000 0.418 82 K N 2.993 123.314 120.400 -0.133 0.000 2.160 82 K HA -0.218 4.103 4.320 0.002 0.000 0.206 82 K C 1.690 178.030 176.600 -0.434 0.000 1.047 82 K CA 1.455 57.588 56.287 -0.257 0.000 0.930 82 K CB -0.172 32.201 32.500 -0.211 0.000 0.720 82 K HN 0.503 nan 8.250 nan 0.000 0.450 83 K N -0.612 119.528 120.400 -0.433 0.000 2.283 83 K HA -0.061 4.260 4.320 0.002 0.000 0.202 83 K C 1.603 177.865 176.600 -0.563 0.000 1.048 83 K CA 1.162 57.145 56.287 -0.507 0.000 0.948 83 K CB -0.305 31.829 32.500 -0.610 0.000 0.742 83 K HN 0.023 nan 8.250 nan 0.000 0.458 84 F N 1.172 120.858 119.950 -0.441 0.000 2.797 84 F HA 0.137 4.665 4.527 0.002 0.000 0.302 84 F C -0.026 175.633 175.800 -0.234 0.000 1.130 84 F CA -0.144 57.516 58.000 -0.566 0.000 1.387 84 F CB -0.285 38.105 39.000 -1.017 0.000 1.107 84 F HN 0.111 nan 8.300 nan 0.000 0.577 85 H N 0.874 119.867 119.070 -0.127 0.000 2.592 85 H HA -0.150 4.407 4.556 0.002 0.000 0.323 85 H C 0.152 175.417 175.328 -0.104 0.000 1.117 85 H CA 0.240 56.243 56.048 -0.076 0.000 1.120 85 H CB -1.665 28.087 29.762 -0.016 0.000 1.561 85 H HN 0.277 nan 8.280 nan 0.000 0.409 86 L N 0.069 121.215 121.223 -0.128 0.000 2.440 86 L HA 0.273 4.614 4.340 0.002 0.000 0.262 86 L C 1.150 178.042 176.870 0.037 0.000 1.072 86 L CA -0.688 54.068 54.840 -0.140 0.000 0.798 86 L CB 0.637 42.423 42.059 -0.455 0.000 1.307 86 L HN 0.069 nan 8.230 nan 0.000 0.475 87 D N 0.258 120.770 120.400 0.186 0.000 2.422 87 D HA 0.239 4.880 4.640 0.002 0.000 0.227 87 D C 0.695 177.125 176.300 0.217 0.000 1.190 87 D CA -0.172 53.935 54.000 0.177 0.000 0.905 87 D CB 1.571 42.466 40.800 0.157 0.000 1.034 87 D HN 0.561 nan 8.370 nan 0.000 0.507 88 A N 3.589 126.482 122.820 0.122 0.000 2.131 88 A HA -0.052 4.269 4.320 0.002 0.000 0.220 88 A C 1.967 179.611 177.584 0.101 0.000 1.158 88 A CA 1.656 53.754 52.037 0.101 0.000 0.665 88 A CB -0.187 18.841 19.000 0.046 0.000 0.795 88 A HN 0.590 nan 8.150 nan 0.000 0.460 89 A N -2.054 120.827 122.820 0.102 0.000 2.081 89 A HA 0.233 4.554 4.320 0.002 0.000 0.214 89 A C 0.847 178.472 177.584 0.069 0.000 1.158 89 A CA -0.029 52.049 52.037 0.069 0.000 0.724 89 A CB -0.365 18.668 19.000 0.055 0.000 0.826 89 A HN 0.503 nan 8.150 nan 0.000 0.463 90 Y N 0.638 120.933 120.300 -0.007 0.000 2.526 90 Y HA 0.335 4.886 4.550 0.002 0.000 0.330 90 Y C -0.320 175.544 175.900 -0.060 0.000 1.156 90 Y CA 0.039 58.088 58.100 -0.086 0.000 1.419 90 Y CB 0.661 38.974 38.460 -0.244 0.000 1.250 90 Y HN -0.068 nan 8.280 nan 0.000 0.540 91 V N 9.573 129.016 119.914 -0.786 0.000 2.304 91 V HA 0.284 4.405 4.120 0.002 0.000 0.278 91 V C -1.989 173.688 176.094 -0.694 0.000 1.018 91 V CA -1.767 60.229 62.300 -0.507 0.000 0.814 91 V CB 0.806 32.455 31.823 -0.291 0.000 1.021 91 V HN 0.728 nan 8.190 nan 0.000 0.440 92 P HA 0.130 nan 4.420 nan 0.000 0.272 92 P C -0.004 177.247 177.300 -0.082 0.000 1.223 92 P CA 0.023 63.048 63.100 -0.126 0.000 0.784 92 P CB 1.071 32.866 31.700 0.157 0.000 0.923 93 S N 1.352 117.035 115.700 -0.028 0.000 2.549 93 S HA 0.093 4.564 4.470 0.002 0.000 0.279 93 S C 1.004 175.612 174.600 0.012 0.000 1.321 93 S CA -0.406 57.785 58.200 -0.015 0.000 1.054 93 S CB -0.104 63.100 63.200 0.006 0.000 0.899 93 S HN 0.329 nan 8.310 nan 0.000 0.497 94 R N 1.539 122.041 120.500 0.004 0.000 2.359 94 R HA 0.128 4.469 4.340 0.002 0.000 0.231 94 R C -0.107 176.201 176.300 0.014 0.000 0.913 94 R CA -0.182 55.926 56.100 0.015 0.000 1.075 94 R CB 0.044 30.351 30.300 0.011 0.000 1.087 94 R HN 0.652 nan 8.270 nan 0.000 0.515 95 E N 0.825 121.033 120.200 0.013 0.000 2.694 95 E HA -0.090 4.261 4.350 0.002 0.000 0.250 95 E C 1.059 177.665 176.600 0.009 0.000 0.963 95 E CA 1.443 57.850 56.400 0.011 0.000 0.949 95 E CB -0.013 29.696 29.700 0.015 0.000 0.911 95 E HN 0.416 nan 8.360 nan 0.000 0.500 96 G N 4.318 113.116 108.800 -0.003 0.000 2.225 96 G HA2 -0.370 3.591 3.960 0.002 0.000 0.254 96 G HA3 -0.370 3.591 3.960 0.002 0.000 0.254 96 G C 1.052 175.929 174.900 -0.038 0.000 0.988 96 G CA 0.532 45.621 45.100 -0.019 0.000 0.625 96 G HN 0.546 nan 8.290 nan 0.000 0.527 97 M N 0.028 119.617 119.600 -0.018 0.000 2.117 97 M HA -0.018 4.463 4.480 0.002 0.000 0.262 97 M C 2.026 178.304 176.300 -0.038 0.000 1.065 97 M CA 2.011 57.299 55.300 -0.019 0.000 1.114 97 M CB -0.384 32.223 32.600 0.012 0.000 1.361 97 M HN 0.110 nan 8.290 nan 0.000 0.408 98 D N 0.498 120.886 120.400 -0.020 0.000 2.182 98 D HA -0.091 4.550 4.640 0.002 0.000 0.201 98 D C 1.571 177.809 176.300 -0.102 0.000 0.986 98 D CA 1.416 55.418 54.000 0.002 0.000 0.847 98 D CB 0.070 40.886 40.800 0.027 0.000 0.942 98 D HN 0.363 nan 8.370 nan 0.000 0.467 99 A N -0.327 122.357 122.820 -0.227 0.000 2.348 99 A HA 0.115 4.436 4.320 0.002 0.000 0.224 99 A C 1.779 178.944 177.584 -0.698 0.000 1.227 99 A CA -0.193 51.527 52.037 -0.530 0.000 0.885 99 A CB -0.015 18.835 19.000 -0.250 0.000 0.933 99 A HN 0.138 nan 8.150 nan 0.000 0.506 100 L N 0.088 121.079 121.223 -0.388 0.000 2.012 100 L HA -0.124 4.217 4.340 0.002 0.000 0.210 100 L C 0.725 177.395 176.870 -0.334 0.000 1.073 100 L CA 2.381 57.066 54.840 -0.258 0.000 0.748 100 L CB -1.122 40.858 42.059 -0.131 0.000 0.891 100 L HN 0.703 nan 8.230 nan 0.000 0.431 101 H N -1.057 117.736 119.070 -0.462 0.000 2.748 101 H HA -0.143 4.414 4.556 0.002 0.000 0.322 101 H C -0.094 174.243 175.328 -1.652 0.000 1.208 101 H CA 0.398 55.752 56.048 -1.157 0.000 1.151 101 H CB -1.778 27.704 29.762 -0.466 0.000 1.505 101 H HN 0.556 nan 8.280 nan 0.000 0.429 102 I N -2.230 117.690 120.570 -1.082 0.000 3.074 102 I HA 0.837 5.008 4.170 0.002 0.000 0.310 102 I C -0.172 175.910 176.117 -0.059 0.000 1.153 102 I CA -0.675 60.287 61.300 -0.563 0.000 0.993 102 I CB 2.757 40.751 38.000 -0.010 0.000 1.237 102 I HN 0.137 nan 8.210 nan 0.000 0.443 103 S N 1.338 117.201 115.700 0.271 0.000 2.615 103 S HA 0.957 5.428 4.470 0.002 0.000 0.269 103 S C -0.652 174.047 174.600 0.165 0.000 1.161 103 S CA -0.303 58.100 58.200 0.339 0.000 0.817 103 S CB 1.342 64.935 63.200 0.655 0.000 1.131 103 S HN 1.394 nan 8.310 nan 0.000 0.467 104 G N -0.344 108.481 108.800 0.042 0.000 2.695 104 G HA2 0.860 4.821 3.960 0.002 0.000 0.290 104 G HA3 0.860 4.821 3.960 0.002 0.000 0.290 104 G C -0.824 174.156 174.900 0.134 0.000 1.410 104 G CA -0.189 44.904 45.100 -0.011 0.000 0.844 104 G HN 1.994 nan 8.290 nan 0.000 0.478 105 S N -1.563 114.279 115.700 0.237 0.000 2.663 105 S HA 0.710 5.181 4.470 0.002 0.000 0.264 105 S C -0.039 174.780 174.600 0.365 0.000 1.112 105 S CA 0.259 58.701 58.200 0.403 0.000 0.823 105 S CB 0.652 64.279 63.200 0.711 0.000 1.111 105 S HN 2.101 nan 8.310 nan 0.000 0.476 106 S N 1.377 117.269 115.700 0.319 0.000 2.646 106 S HA 0.834 5.305 4.470 0.002 0.000 0.273 106 S C 0.885 175.556 174.600 0.118 0.000 1.168 106 S CA -0.317 58.005 58.200 0.205 0.000 1.013 106 S CB -0.057 63.233 63.200 0.150 0.000 1.098 106 S HN 1.989 nan 8.310 nan 0.000 0.544 107 A N 0.072 122.857 122.820 -0.058 0.000 2.366 107 A HA 0.610 4.931 4.320 0.002 0.000 0.250 107 A C -0.159 177.237 177.584 -0.313 0.000 1.099 107 A CA -0.281 51.504 52.037 -0.421 0.000 0.794 107 A CB -0.760 18.085 19.000 -0.258 0.000 1.056 107 A HN 1.270 nan 8.150 nan 0.000 0.499 108 F N -2.782 117.194 119.950 0.043 0.000 2.741 108 F HA 0.632 5.160 4.527 0.002 0.000 0.313 108 F C 0.053 175.953 175.800 0.166 0.000 1.153 108 F CA -0.615 57.425 58.000 0.068 0.000 0.931 108 F CB 0.584 39.592 39.000 0.015 0.000 1.335 108 F HN 0.700 nan 8.300 nan 0.000 0.460 109 T N -2.426 112.371 114.554 0.406 0.000 2.874 109 T HA 0.465 4.816 4.350 0.002 0.000 0.281 109 T C -2.307 172.499 174.700 0.177 0.000 0.994 109 T CA -1.846 60.435 62.100 0.302 0.000 1.015 109 T CB 1.621 70.578 68.868 0.147 0.000 1.028 109 T HN 0.400 nan 8.240 nan 0.000 0.523 110 P HA -0.078 nan 4.420 nan 0.000 0.216 110 P C 1.673 178.899 177.300 -0.123 0.000 1.153 110 P CA 1.630 64.633 63.100 -0.162 0.000 0.858 110 P CB -0.291 31.276 31.700 -0.221 0.000 0.789 111 A N -0.302 122.473 122.820 -0.076 0.000 1.858 111 A HA -0.283 4.038 4.320 0.002 0.000 0.216 111 A C 2.243 179.759 177.584 -0.114 0.000 1.190 111 A CA 1.788 53.773 52.037 -0.087 0.000 0.617 111 A CB -1.441 17.526 19.000 -0.055 0.000 0.827 111 A HN 0.196 nan 8.150 nan 0.000 0.443 112 Q N -1.139 118.615 119.800 -0.077 0.000 2.135 112 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 112 Q C 2.063 177.901 176.000 -0.270 0.000 0.981 112 Q CA 1.461 57.195 55.803 -0.115 0.000 0.856 112 Q CB -0.365 28.378 28.738 0.009 0.000 0.902 112 Q HN 0.568 nan 8.270 nan 0.000 0.425 113 L N 1.249 122.252 121.223 -0.368 0.000 2.083 113 L HA -0.179 4.162 4.340 0.002 0.000 0.209 113 L C 1.845 178.464 176.870 -0.418 0.000 1.083 113 L CA 1.811 56.268 54.840 -0.638 0.000 0.752 113 L CB -0.200 41.417 42.059 -0.738 0.000 0.899 113 L HN 0.006 nan 8.230 nan 0.000 0.433 114 K N -0.603 119.625 120.400 -0.287 0.000 2.097 114 K HA -0.135 4.186 4.320 0.002 0.000 0.206 114 K C 1.819 178.280 176.600 -0.231 0.000 1.049 114 K CA 1.376 57.527 56.287 -0.226 0.000 0.933 114 K CB -0.301 32.097 32.500 -0.170 0.000 0.717 114 K HN 0.394 nan 8.250 nan 0.000 0.442 115 N N 0.672 119.228 118.700 -0.240 0.000 2.223 115 N HA -0.115 4.626 4.740 0.002 0.000 0.185 115 N C 1.819 177.137 175.510 -0.319 0.000 1.016 115 N CA 0.855 53.758 53.050 -0.245 0.000 0.863 115 N CB -0.202 38.147 38.487 -0.230 0.000 0.983 115 N HN -0.024 nan 8.380 nan 0.000 0.429 116 V N 1.383 121.060 119.914 -0.395 0.000 2.323 116 V HA -0.101 4.020 4.120 0.002 0.000 0.244 116 V C 2.435 178.329 176.094 -0.333 0.000 1.041 116 V CA 1.613 63.643 62.300 -0.451 0.000 1.025 116 V CB -0.950 30.547 31.823 -0.544 0.000 0.656 116 V HN 0.249 nan 8.190 nan 0.000 0.451 117 A N 0.060 122.694 122.820 -0.310 0.000 1.978 117 A HA -0.126 4.195 4.320 0.002 0.000 0.220 117 A C 2.371 179.824 177.584 -0.218 0.000 1.170 117 A CA 2.131 54.020 52.037 -0.246 0.000 0.636 117 A CB -0.640 18.235 19.000 -0.209 0.000 0.810 117 A HN 0.568 nan 8.150 nan 0.000 0.448 118 A N -0.270 122.426 122.820 -0.207 0.000 1.897 118 A HA -0.078 4.243 4.320 0.002 0.000 0.215 118 A C 2.116 179.595 177.584 -0.174 0.000 1.181 118 A CA 1.473 53.407 52.037 -0.171 0.000 0.620 118 A CB -0.315 18.594 19.000 -0.152 0.000 0.821 118 A HN 0.428 nan 8.150 nan 0.000 0.443 119 K N -0.099 120.185 120.400 -0.193 0.000 2.057 119 K HA -0.041 4.280 4.320 0.002 0.000 0.207 119 K C 1.865 178.340 176.600 -0.208 0.000 1.049 119 K CA 1.227 57.419 56.287 -0.158 0.000 0.931 119 K CB -0.479 31.939 32.500 -0.137 0.000 0.714 119 K HN 0.504 nan 8.250 nan 0.000 0.440 120 L N 0.508 121.550 121.223 -0.302 0.000 2.156 120 L HA -0.086 4.255 4.340 0.002 0.000 0.208 120 L C 2.532 179.128 176.870 -0.456 0.000 1.095 120 L CA 0.646 55.146 54.840 -0.567 0.000 0.770 120 L CB -0.341 41.309 42.059 -0.682 0.000 0.914 120 L HN 0.055 nan 8.230 nan 0.000 0.439 121 R N 1.046 121.377 120.500 -0.282 0.000 2.189 121 R HA -0.139 4.202 4.340 0.002 0.000 0.223 121 R C 1.800 178.005 176.300 -0.158 0.000 1.092 121 R CA 1.250 57.233 56.100 -0.195 0.000 0.989 121 R CB -0.306 29.907 30.300 -0.146 0.000 0.876 121 R HN 0.392 nan 8.270 nan 0.000 0.457 122 E N -0.217 119.888 120.200 -0.159 0.000 2.427 122 E HA -0.090 4.261 4.350 0.002 0.000 0.196 122 E C 0.967 177.510 176.600 -0.095 0.000 1.028 122 E CA 0.789 57.126 56.400 -0.106 0.000 0.864 122 E CB 0.198 29.848 29.700 -0.084 0.000 0.813 122 E HN 0.386 nan 8.360 nan 0.000 0.514 123 K N -0.255 120.048 120.400 -0.161 0.000 2.360 123 K HA 0.104 4.425 4.320 0.002 0.000 0.196 123 K C 0.581 177.140 176.600 -0.067 0.000 1.049 123 K CA 0.249 56.477 56.287 -0.099 0.000 1.049 123 K CB 1.273 33.668 32.500 -0.176 0.000 0.881 123 K HN -0.130 nan 8.250 nan 0.000 0.542 124 T N -1.642 112.845 114.554 -0.113 0.000 2.840 124 T HA 0.502 4.853 4.350 0.002 0.000 0.317 124 T C -1.230 173.437 174.700 -0.054 0.000 1.401 124 T CA -0.501 61.556 62.100 -0.071 0.000 1.028 124 T CB 1.858 70.706 68.868 -0.034 0.000 1.317 124 T HN -0.043 nan 8.240 nan 0.000 0.495 125 A N 1.382 124.186 122.820 -0.028 0.000 2.470 125 A HA 0.688 5.009 4.320 0.002 0.000 0.251 125 A C 0.997 178.579 177.584 -0.004 0.000 1.245 125 A CA 0.429 52.454 52.037 -0.019 0.000 0.932 125 A CB -0.314 18.680 19.000 -0.011 0.000 1.037 125 A HN 1.032 nan 8.150 nan 0.000 0.522 126 G N 0.486 109.295 108.800 0.014 0.000 2.531 126 G HA2 0.547 4.508 3.960 0.002 0.000 0.313 126 G HA3 0.547 4.508 3.960 0.002 0.000 0.313 126 G C -2.711 172.219 174.900 0.049 0.000 1.238 126 G CA -1.745 43.379 45.100 0.040 0.000 0.994 126 G HN 0.102 nan 8.290 nan 0.000 0.493 127 P HA 0.196 nan 4.420 nan 0.000 0.271 127 P C -0.595 176.761 177.300 0.093 0.000 1.216 127 P CA 0.192 63.295 63.100 0.006 0.000 0.771 127 P CB 1.170 32.848 31.700 -0.036 0.000 0.864 128 I N 3.993 124.570 120.570 0.012 0.000 2.312 128 I HA 0.224 4.395 4.170 0.002 0.000 0.290 128 I C 0.032 176.207 176.117 0.097 0.000 1.008 128 I CA -0.806 60.572 61.300 0.131 0.000 1.226 128 I CB 0.314 38.322 38.000 0.014 0.000 1.371 128 I HN 0.275 nan 8.210 nan 0.000 0.468 129 Y N 3.678 124.117 120.300 0.232 0.000 2.323 129 Y HA 0.201 4.752 4.550 0.002 0.000 0.331 129 Y C 0.396 176.443 175.900 0.245 0.000 1.092 129 Y CA -0.629 57.612 58.100 0.235 0.000 1.150 129 Y CB 0.956 39.588 38.460 0.287 0.000 1.200 129 Y HN 0.452 nan 8.280 nan 0.000 0.472 130 D N 2.838 123.471 120.400 0.389 0.000 2.479 130 D HA 0.177 4.818 4.640 0.002 0.000 0.218 130 D C -1.101 175.388 176.300 0.314 0.000 1.131 130 D CA -0.220 54.034 54.000 0.423 0.000 0.916 130 D CB 0.337 41.416 40.800 0.466 0.000 1.022 130 D HN 0.220 nan 8.370 nan 0.000 0.515 131 V N 4.423 124.466 119.914 0.214 0.000 2.352 131 V HA 0.074 4.195 4.120 0.002 0.000 0.253 131 V C 0.539 176.587 176.094 -0.077 0.000 1.083 131 V CA -0.634 61.668 62.300 0.003 0.000 0.993 131 V CB 0.485 32.254 31.823 -0.089 0.000 1.111 131 V HN 0.473 nan 8.190 nan 0.000 0.490 132 D N 5.053 125.334 120.400 -0.198 0.000 2.344 132 D HA 0.141 4.782 4.640 0.002 0.000 0.253 132 D C 0.596 176.666 176.300 -0.383 0.000 1.255 132 D CA -0.037 53.791 54.000 -0.287 0.000 0.894 132 D CB 0.989 41.829 40.800 0.067 0.000 1.067 132 D HN 0.487 nan 8.370 nan 0.000 0.492 133 L N 4.111 125.050 121.223 -0.473 0.000 2.783 133 L HA 0.237 4.578 4.340 0.002 0.000 0.236 133 L C 0.714 177.404 176.870 -0.299 0.000 1.225 133 L CA -0.163 54.429 54.840 -0.414 0.000 1.026 133 L CB -0.141 41.663 42.059 -0.424 0.000 1.314 133 L HN 0.036 nan 8.230 nan 0.000 0.489 134 R N 0.451 120.802 120.500 -0.249 0.000 2.255 134 R HA 0.150 4.491 4.340 0.002 0.000 0.326 134 R C 0.700 176.970 176.300 -0.051 0.000 0.986 134 R CA -0.250 55.742 56.100 -0.180 0.000 0.847 134 R CB 1.691 31.775 30.300 -0.360 0.000 1.111 134 R HN 0.143 nan 8.270 nan 0.000 0.452 135 Q N 2.500 122.264 119.800 -0.059 0.000 2.137 135 Q HA -0.078 4.263 4.340 0.002 0.000 0.198 135 Q C 0.233 176.256 176.000 0.037 0.000 0.960 135 Q CA 0.844 56.630 55.803 -0.028 0.000 0.847 135 Q CB 0.400 29.099 28.738 -0.065 0.000 0.915 135 Q HN 0.589 nan 8.270 nan 0.000 0.448 136 E N 1.356 121.588 120.200 0.053 0.000 2.413 136 E HA 0.021 4.372 4.350 0.002 0.000 0.263 136 E C -0.851 175.889 176.600 0.233 0.000 1.015 136 E CA 0.135 56.601 56.400 0.109 0.000 0.916 136 E CB 0.720 30.473 29.700 0.088 0.000 0.947 136 E HN -0.006 nan 8.360 nan 0.000 0.440 137 S N 3.712 119.537 115.700 0.209 0.000 2.516 137 S HA 0.134 4.605 4.470 0.002 0.000 0.282 137 S C 0.107 174.918 174.600 0.351 0.000 1.286 137 S CA -0.260 58.070 58.200 0.218 0.000 1.066 137 S CB -0.164 63.119 63.200 0.137 0.000 0.884 137 S HN 0.673 nan 8.310 nan 0.000 0.491 138 H N 0.042 119.201 119.070 0.149 0.000 3.017 138 H HA 0.822 5.379 4.556 0.002 0.000 0.346 138 H C -0.084 175.250 175.328 0.011 0.000 1.286 138 H CA -0.853 55.269 56.048 0.123 0.000 1.120 138 H CB 1.193 30.971 29.762 0.026 0.000 1.860 138 H HN 0.732 nan 8.280 nan 0.000 0.542 139 G N -0.157 108.542 108.800 -0.168 0.000 2.510 139 G HA2 0.401 4.362 3.960 0.002 0.000 0.277 139 G HA3 0.401 4.362 3.960 0.002 0.000 0.277 139 G C -2.298 172.234 174.900 -0.613 0.000 1.223 139 G CA -0.856 44.064 45.100 -0.300 0.000 0.887 139 G HN 0.471 nan 8.290 nan 0.000 0.485 140 Y N -0.069 120.176 120.300 -0.092 0.000 2.354 140 Y HA 0.612 5.163 4.550 0.002 0.000 0.330 140 Y C -0.160 175.644 175.900 -0.160 0.000 1.011 140 Y CA -0.702 57.339 58.100 -0.099 0.000 1.099 140 Y CB 2.207 40.640 38.460 -0.046 0.000 1.179 140 Y HN 0.289 nan 8.280 nan 0.000 0.442 141 L N 4.204 125.364 121.223 -0.106 0.000 2.276 141 L HA 0.390 4.731 4.340 0.002 0.000 0.286 141 L C -0.532 176.293 176.870 -0.075 0.000 1.024 141 L CA -0.653 54.090 54.840 -0.161 0.000 0.826 141 L CB 1.045 42.912 42.059 -0.320 0.000 1.211 141 L HN 0.727 nan 8.230 nan 0.000 0.422 142 D N 3.392 123.762 120.400 -0.049 0.000 2.708 142 D HA -0.203 4.438 4.640 0.002 0.000 0.236 142 D C 1.244 177.546 176.300 0.002 0.000 1.146 142 D CA 1.435 55.420 54.000 -0.025 0.000 0.662 142 D CB -0.799 39.984 40.800 -0.029 0.000 1.059 142 D HN 1.099 nan 8.370 nan 0.000 0.428 143 G N -1.139 107.681 108.800 0.033 0.000 2.284 143 G HA2 -0.341 3.620 3.960 0.002 0.000 0.261 143 G HA3 -0.341 3.620 3.960 0.002 0.000 0.261 143 G C 0.393 175.382 174.900 0.149 0.000 0.997 143 G CA 0.300 45.439 45.100 0.065 0.000 0.621 143 G HN 0.490 nan 8.290 nan 0.000 0.534 144 I N 3.141 123.763 120.570 0.088 0.000 2.452 144 I HA 0.245 4.416 4.170 0.002 0.000 0.287 144 I C -1.757 174.393 176.117 0.055 0.000 1.079 144 I CA -2.860 58.477 61.300 0.063 0.000 1.387 144 I CB 0.268 38.258 38.000 -0.017 0.000 1.404 144 I HN 0.009 nan 8.210 nan 0.000 0.522 145 P HA 0.199 nan 4.420 nan 0.000 0.275 145 P C -0.527 176.670 177.300 -0.171 0.000 1.276 145 P CA 0.042 63.038 63.100 -0.174 0.000 0.782 145 P CB 1.089 32.791 31.700 0.003 0.000 0.851 146 V N 1.112 120.896 119.914 -0.218 0.000 3.126 146 V HA 0.935 5.056 4.120 0.002 0.000 0.314 146 V C -0.465 175.733 176.094 0.173 0.000 1.138 146 V CA -1.189 61.101 62.300 -0.018 0.000 1.034 146 V CB 2.000 33.787 31.823 -0.060 0.000 1.075 146 V HN 0.634 nan 8.190 nan 0.000 0.442 147 S N 0.627 116.557 115.700 0.383 0.000 2.536 147 S HA 0.431 4.902 4.470 0.002 0.000 0.271 147 S C -1.065 173.796 174.600 0.434 0.000 1.134 147 S CA -0.522 57.944 58.200 0.444 0.000 0.897 147 S CB 1.684 65.016 63.200 0.220 0.000 1.094 147 S HN 1.313 nan 8.310 nan 0.000 0.473 148 W N 4.842 126.141 121.300 -0.002 0.000 2.659 148 W HA 0.260 4.921 4.660 0.002 0.000 0.342 148 W C -1.316 175.087 176.519 -0.193 0.000 1.287 148 W CA -0.371 56.737 57.345 -0.394 0.000 1.460 148 W CB 0.147 29.267 29.460 -0.566 0.000 1.503 148 W HN 0.821 nan 8.180 nan 0.000 0.483 149 Y N 5.653 125.538 120.300 -0.691 0.000 2.313 149 Y HA 0.524 5.075 4.550 0.002 0.000 0.332 149 Y C 0.261 175.585 175.900 -0.960 0.000 1.071 149 Y CA 0.134 57.846 58.100 -0.646 0.000 1.169 149 Y CB 0.970 39.105 38.460 -0.541 0.000 1.192 149 Y HN 0.362 nan 8.280 nan 0.000 0.487 150 G N 4.205 112.347 108.800 -1.097 0.000 2.600 150 G HA2 0.314 4.275 3.960 0.002 0.000 0.303 150 G HA3 0.314 4.275 3.960 0.002 0.000 0.303 150 G C -1.322 173.091 174.900 -0.812 0.000 1.253 150 G CA -1.011 43.690 45.100 -0.665 0.000 0.974 150 G HN 0.666 nan 8.290 nan 0.000 0.483 151 E N -0.011 120.089 120.200 -0.167 0.000 2.502 151 E HA 0.062 4.413 4.350 0.002 0.000 0.261 151 E C 0.370 176.789 176.600 -0.302 0.000 0.974 151 E CA 0.530 56.860 56.400 -0.117 0.000 0.936 151 E CB 0.350 30.067 29.700 0.029 0.000 0.926 151 E HN 0.538 nan 8.360 nan 0.000 0.459 152 R N 2.201 122.472 120.500 -0.382 0.000 4.000 152 R HA -0.264 4.077 4.340 0.002 0.000 0.362 152 R C -0.138 175.905 176.300 -0.428 0.000 1.183 152 R CA 0.788 56.497 56.100 -0.652 0.000 1.011 152 R CB -1.448 27.779 30.300 -1.789 0.000 1.501 152 R HN 0.848 nan 8.270 nan 0.000 0.553 153 D N -1.979 118.158 120.400 -0.438 0.000 2.772 153 D HA -0.180 4.461 4.640 0.002 0.000 0.233 153 D C -0.618 175.735 176.300 0.089 0.000 1.143 153 D CA 1.413 55.291 54.000 -0.205 0.000 0.700 153 D CB -0.720 40.202 40.800 0.203 0.000 1.076 153 D HN 0.514 nan 8.370 nan 0.000 0.430 154 W N -0.065 121.079 121.300 -0.260 0.000 2.616 154 W HA 0.705 5.366 4.660 0.002 0.000 0.419 154 W C 1.647 178.092 176.519 -0.123 0.000 0.835 154 W CA -0.197 57.012 57.345 -0.227 0.000 2.483 154 W CB -0.806 28.381 29.460 -0.455 0.000 1.289 154 W HN 0.258 nan 8.180 nan 0.000 0.755 155 A N 0.635 123.489 122.820 0.056 0.000 2.070 155 A HA -0.163 4.158 4.320 0.002 0.000 0.220 155 A C 1.603 179.236 177.584 0.082 0.000 1.159 155 A CA 1.500 53.564 52.037 0.045 0.000 0.656 155 A CB -0.070 18.910 19.000 -0.034 0.000 0.800 155 A HN 0.137 nan 8.150 nan 0.000 0.453 156 N N -0.723 118.008 118.700 0.051 0.000 2.235 156 N HA 0.173 4.914 4.740 0.002 0.000 0.231 156 N C -0.307 175.180 175.510 -0.038 0.000 1.177 156 N CA -0.328 52.734 53.050 0.020 0.000 0.874 156 N CB 0.237 38.734 38.487 0.017 0.000 1.097 156 N HN 0.394 nan 8.380 nan 0.000 0.518 157 L N 0.575 121.755 121.223 -0.071 0.000 2.540 157 L HA 0.253 4.594 4.340 0.002 0.000 0.276 157 L C 1.374 178.168 176.870 -0.127 0.000 1.212 157 L CA 1.216 55.932 54.840 -0.207 0.000 0.893 157 L CB 0.044 41.898 42.059 -0.342 0.000 1.138 157 L HN 0.461 nan 8.230 nan 0.000 0.491 158 G N 2.755 111.468 108.800 -0.145 0.000 2.253 158 G HA2 -0.280 3.681 3.960 0.002 0.000 0.251 158 G HA3 -0.280 3.681 3.960 0.002 0.000 0.251 158 G C 0.516 175.390 174.900 -0.043 0.000 0.998 158 G CA 0.362 45.414 45.100 -0.081 0.000 0.621 158 G HN 0.620 nan 8.290 nan 0.000 0.524 159 K N 1.778 122.155 120.400 -0.038 0.000 2.270 159 K HA 0.486 4.807 4.320 0.002 0.000 0.276 159 K C 1.132 177.723 176.600 -0.016 0.000 1.023 159 K CA 0.323 56.601 56.287 -0.015 0.000 0.955 159 K CB 1.072 33.566 32.500 -0.010 0.000 0.975 159 K HN 0.505 nan 8.250 nan 0.000 0.471 160 S N 0.916 116.621 115.700 0.008 0.000 2.589 160 S HA -0.076 4.395 4.470 0.002 0.000 0.265 160 S C 1.277 175.887 174.600 0.017 0.000 1.342 160 S CA -0.404 57.807 58.200 0.018 0.000 1.005 160 S CB 1.211 64.438 63.200 0.046 0.000 0.909 160 S HN 0.767 nan 8.310 nan 0.000 0.555 161 Q N 0.132 119.940 119.800 0.015 0.000 2.135 161 Q HA -0.265 4.076 4.340 0.002 0.000 0.204 161 Q C 1.968 177.972 176.000 0.007 0.000 0.981 161 Q CA 2.243 58.041 55.803 -0.008 0.000 0.856 161 Q CB -0.483 28.241 28.738 -0.023 0.000 0.902 161 Q HN 0.987 nan 8.270 nan 0.000 0.425 162 H N -0.023 119.026 119.070 -0.035 0.000 2.321 162 H HA -0.098 4.459 4.556 0.002 0.000 0.300 162 H C 1.639 176.940 175.328 -0.046 0.000 1.087 162 H CA 2.232 58.260 56.048 -0.034 0.000 1.319 162 H CB 0.135 29.885 29.762 -0.019 0.000 1.379 162 H HN 0.417 nan 8.280 nan 0.000 0.501 163 E N -0.102 120.123 120.200 0.042 0.000 2.077 163 E HA -0.164 4.187 4.350 0.002 0.000 0.193 163 E C 2.415 178.960 176.600 -0.092 0.000 0.989 163 E CA 0.780 57.168 56.400 -0.020 0.000 0.800 163 E CB -0.170 29.552 29.700 0.037 0.000 0.746 163 E HN 0.615 nan 8.360 nan 0.000 0.452 164 A N 1.005 123.785 122.820 -0.066 0.000 1.877 164 A HA -0.171 4.150 4.320 0.002 0.000 0.216 164 A C 2.091 179.614 177.584 -0.102 0.000 1.186 164 A CA 1.165 53.164 52.037 -0.063 0.000 0.620 164 A CB -0.424 18.553 19.000 -0.039 0.000 0.822 164 A HN 0.097 nan 8.150 nan 0.000 0.443 165 L N -0.509 120.631 121.223 -0.138 0.000 2.141 165 L HA -0.034 4.307 4.340 0.002 0.000 0.209 165 L C 2.905 179.624 176.870 -0.251 0.000 1.094 165 L CA 1.618 56.361 54.840 -0.162 0.000 0.763 165 L CB -0.958 41.011 42.059 -0.150 0.000 0.908 165 L HN 0.397 nan 8.230 nan 0.000 0.437 166 A N -0.799 121.809 122.820 -0.354 0.000 1.873 166 A HA -0.245 4.076 4.320 0.002 0.000 0.215 166 A C 2.209 179.418 177.584 -0.624 0.000 1.186 166 A CA 1.757 53.484 52.037 -0.517 0.000 0.616 166 A CB -0.687 18.026 19.000 -0.477 0.000 0.823 166 A HN 0.485 nan 8.150 nan 0.000 0.442 167 D N -0.322 119.873 120.400 -0.343 0.000 2.117 167 D HA -0.229 4.412 4.640 0.002 0.000 0.197 167 D C 1.868 178.074 176.300 -0.157 0.000 0.987 167 D CA 1.667 55.537 54.000 -0.216 0.000 0.829 167 D CB -0.204 40.538 40.800 -0.097 0.000 0.961 167 D HN 0.672 nan 8.370 nan 0.000 0.460 168 E N 0.473 120.597 120.200 -0.127 0.000 2.051 168 E HA -0.230 4.121 4.350 0.002 0.000 0.192 168 E C 2.446 179.021 176.600 -0.041 0.000 0.991 168 E CA 0.693 57.061 56.400 -0.054 0.000 0.799 168 E CB -0.128 29.535 29.700 -0.062 0.000 0.748 168 E HN 0.142 nan 8.360 nan 0.000 0.449 169 R N -0.532 119.903 120.500 -0.108 0.000 2.083 169 R HA -0.187 4.154 4.340 0.002 0.000 0.237 169 R C 2.217 178.583 176.300 0.110 0.000 1.137 169 R CA 2.136 58.212 56.100 -0.039 0.000 0.951 169 R CB -0.323 29.919 30.300 -0.098 0.000 0.851 169 R HN 0.479 nan 8.270 nan 0.000 0.434 170 H N -1.063 118.004 119.070 -0.006 0.000 2.357 170 H HA -0.011 4.546 4.556 0.002 0.000 0.301 170 H C 2.358 177.705 175.328 0.033 0.000 1.082 170 H CA 0.988 57.047 56.048 0.020 0.000 1.342 170 H CB 0.114 29.868 29.762 -0.013 0.000 1.389 170 H HN 0.184 nan 8.280 nan 0.000 0.511 171 R N 0.582 121.149 120.500 0.112 0.000 2.075 171 R HA -0.083 4.258 4.340 0.002 0.000 0.232 171 R C 2.357 178.767 176.300 0.182 0.000 1.126 171 R CA 0.903 57.040 56.100 0.062 0.000 0.963 171 R CB -0.138 30.111 30.300 -0.084 0.000 0.858 171 R HN 0.279 nan 8.270 nan 0.000 0.435 172 L N -0.846 120.474 121.223 0.161 0.000 2.056 172 L HA -0.194 4.147 4.340 0.002 0.000 0.207 172 L C 2.541 179.437 176.870 0.044 0.000 1.078 172 L CA 1.452 56.338 54.840 0.076 0.000 0.749 172 L CB -0.537 41.542 42.059 0.035 0.000 0.901 172 L HN 0.263 nan 8.230 nan 0.000 0.433 173 H N 0.248 119.320 119.070 0.004 0.000 2.353 173 H HA -0.106 4.452 4.556 0.002 0.000 0.300 173 H C 2.105 177.416 175.328 -0.028 0.000 1.090 173 H CA 1.480 57.516 56.048 -0.020 0.000 1.327 173 H CB 0.072 29.835 29.762 0.002 0.000 1.383 173 H HN 0.257 nan 8.280 nan 0.000 0.508 174 A N 0.447 123.230 122.820 -0.061 0.000 2.070 174 A HA 0.012 4.333 4.320 0.002 0.000 0.220 174 A C 2.460 179.983 177.584 -0.102 0.000 1.159 174 A CA 1.339 53.312 52.037 -0.106 0.000 0.656 174 A CB -1.017 17.978 19.000 -0.008 0.000 0.800 174 A HN 0.611 nan 8.150 nan 0.000 0.453 175 A N -0.919 121.858 122.820 -0.072 0.000 2.067 175 A HA 0.287 4.608 4.320 0.002 0.000 0.217 175 A C 0.993 178.490 177.584 -0.146 0.000 1.156 175 A CA 0.205 52.203 52.037 -0.065 0.000 0.683 175 A CB -0.461 18.481 19.000 -0.097 0.000 0.808 175 A HN 0.565 nan 8.150 nan 0.000 0.455 176 L N 0.818 121.892 121.223 -0.250 0.000 2.559 176 L HA 0.091 4.432 4.340 0.002 0.000 0.274 176 L C 0.524 177.200 176.870 -0.324 0.000 1.205 176 L CA 1.403 56.011 54.840 -0.388 0.000 0.907 176 L CB -1.109 40.623 42.059 -0.544 0.000 1.153 176 L HN 0.664 nan 8.230 nan 0.000 0.490 177 H N 0.839 119.868 119.070 -0.068 0.000 2.992 177 H HA -0.189 4.368 4.556 0.002 0.000 0.266 177 H C -0.179 175.129 175.328 -0.033 0.000 1.200 177 H CA 0.832 56.853 56.048 -0.046 0.000 1.135 177 H CB -1.009 28.724 29.762 -0.048 0.000 1.282 177 H HN 0.457 nan 8.280 nan 0.000 0.351 178 K N 0.570 120.999 120.400 0.048 0.000 2.281 178 K HA 0.449 4.770 4.320 0.002 0.000 0.242 178 K C -0.154 176.477 176.600 0.052 0.000 0.971 178 K CA -0.523 55.792 56.287 0.046 0.000 0.834 178 K CB 1.575 34.094 32.500 0.031 0.000 1.181 178 K HN 0.043 nan 8.250 nan 0.000 0.435 179 T N 1.539 116.135 114.554 0.071 0.000 2.749 179 T HA 0.426 4.777 4.350 0.002 0.000 0.295 179 T C -0.397 174.382 174.700 0.132 0.000 0.936 179 T CA -0.635 61.516 62.100 0.086 0.000 1.060 179 T CB 0.129 69.046 68.868 0.082 0.000 0.904 179 T HN 0.369 nan 8.240 nan 0.000 0.500 180 V N 1.603 121.604 119.914 0.145 0.000 3.001 180 V HA 0.710 4.831 4.120 0.002 0.000 0.314 180 V C -1.435 174.841 176.094 0.303 0.000 1.099 180 V CA -1.344 61.102 62.300 0.243 0.000 0.989 180 V CB 1.867 33.789 31.823 0.165 0.000 1.040 180 V HN 0.679 nan 8.190 nan 0.000 0.434 181 Y N 3.185 123.639 120.300 0.257 0.000 2.356 181 Y HA 0.756 5.308 4.550 0.003 0.000 0.334 181 Y C -0.636 175.417 175.900 0.254 0.000 0.958 181 Y CA -1.846 56.380 58.100 0.210 0.000 1.196 181 Y CB 1.093 39.670 38.460 0.194 0.000 1.137 181 Y HN 0.684 nan 8.280 nan 0.000 0.485 182 I N 6.485 126.970 120.570 -0.141 0.000 2.355 182 I HA 0.716 4.887 4.170 0.002 0.000 0.288 182 I C -0.371 175.518 176.117 -0.380 0.000 0.999 182 I CA -0.565 60.617 61.300 -0.197 0.000 1.163 182 I CB 1.019 38.981 38.000 -0.064 0.000 1.316 182 I HN 0.760 nan 8.210 nan 0.000 0.454 183 A N 8.776 131.327 122.820 -0.448 0.000 2.515 183 A HA 0.951 5.272 4.320 0.002 0.000 0.296 183 A C -2.887 174.590 177.584 -0.178 0.000 1.094 183 A CA -1.459 50.384 52.037 -0.323 0.000 0.718 183 A CB 2.117 20.851 19.000 -0.443 0.000 1.307 183 A HN 0.389 nan 8.150 nan 0.000 0.408 184 P HA 0.596 nan 4.420 nan 0.000 0.283 184 P C -1.007 176.236 177.300 -0.096 0.000 1.278 184 P CA -0.491 62.552 63.100 -0.095 0.000 0.834 184 P CB 1.043 32.712 31.700 -0.053 0.000 1.150 185 L N 0.265 121.414 121.223 -0.124 0.000 2.325 185 L HA 0.600 4.941 4.340 0.002 0.000 0.279 185 L C 1.369 178.206 176.870 -0.056 0.000 1.054 185 L CA -0.098 54.677 54.840 -0.108 0.000 0.804 185 L CB 1.148 43.086 42.059 -0.202 0.000 1.200 185 L HN 0.576 nan 8.230 nan 0.000 0.436 186 G N 1.733 110.512 108.800 -0.034 0.000 3.267 186 G HA2 0.290 4.251 3.960 0.002 0.000 0.200 186 G HA3 0.290 4.251 3.960 0.002 0.000 0.200 186 G C -0.503 174.361 174.900 -0.061 0.000 1.603 186 G CA -0.520 44.556 45.100 -0.040 0.000 0.753 186 G HN 0.451 nan 8.290 nan 0.000 0.755 187 K N 0.451 120.768 120.400 -0.138 0.000 2.355 187 K HA 0.298 4.619 4.320 0.002 0.000 0.270 187 K C -0.057 176.399 176.600 -0.239 0.000 1.003 187 K CA 0.210 56.323 56.287 -0.290 0.000 0.957 187 K CB 0.240 32.391 32.500 -0.581 0.000 0.939 187 K HN 0.726 nan 8.250 nan 0.000 0.482 188 H N 0.831 119.926 119.070 0.043 0.000 3.141 188 H HA -0.179 4.378 4.556 0.001 0.000 0.260 188 H C -0.344 175.027 175.328 0.073 0.000 1.132 188 H CA 0.497 56.575 56.048 0.050 0.000 1.171 188 H CB -0.860 28.923 29.762 0.034 0.000 1.274 188 H HN 0.663 nan 8.280 nan 0.000 0.329 189 K N -1.531 118.953 120.400 0.141 0.000 3.160 189 K HA -0.159 4.162 4.320 0.002 0.000 0.280 189 K C -0.326 176.368 176.600 0.157 0.000 1.154 189 K CA 1.120 57.479 56.287 0.121 0.000 0.822 189 K CB -1.521 31.091 32.500 0.187 0.000 1.239 189 K HN 0.502 nan 8.250 nan 0.000 0.489 190 L N 0.079 121.389 121.223 0.145 0.000 2.322 190 L HA 0.437 4.778 4.340 0.002 0.000 0.269 190 L C -2.005 174.944 176.870 0.131 0.000 1.012 190 L CA -2.479 52.475 54.840 0.190 0.000 0.815 190 L CB 1.293 43.456 42.059 0.174 0.000 1.295 190 L HN -0.239 nan 8.230 nan 0.000 0.438 191 P HA -0.046 nan 4.420 nan 0.000 0.264 191 P C -1.176 176.211 177.300 0.144 0.000 1.179 191 P CA 0.357 63.555 63.100 0.163 0.000 0.763 191 P CB 0.345 32.235 31.700 0.318 0.000 0.806 192 E N 2.166 122.434 120.200 0.114 0.000 2.334 192 E HA 0.432 4.783 4.350 0.002 0.000 0.280 192 E C 0.279 176.941 176.600 0.104 0.000 0.899 192 E CA -0.227 56.230 56.400 0.094 0.000 0.813 192 E CB 0.418 30.138 29.700 0.033 0.000 1.318 192 E HN 0.622 nan 8.360 nan 0.000 0.399 193 G N 3.106 111.992 108.800 0.144 0.000 2.531 193 G HA2 0.008 3.969 3.960 0.002 0.000 0.274 193 G HA3 0.008 3.969 3.960 0.002 0.000 0.274 193 G C 0.717 175.746 174.900 0.215 0.000 1.159 193 G CA 0.175 45.359 45.100 0.140 0.000 0.969 193 G HN 1.792 nan 8.290 nan 0.000 0.554 194 G N -0.690 108.187 108.800 0.128 0.000 2.508 194 G HA2 0.495 4.456 3.960 0.002 0.000 0.220 194 G HA3 0.495 4.456 3.960 0.002 0.000 0.220 194 G C -0.189 174.802 174.900 0.151 0.000 1.287 194 G CA 1.289 46.448 45.100 0.098 0.000 0.916 194 G HN 2.700 nan 8.290 nan 0.000 0.574 195 E N -2.540 117.764 120.200 0.174 0.000 2.423 195 E HA 0.646 4.997 4.350 0.002 0.000 0.280 195 E C -1.468 175.279 176.600 0.245 0.000 1.030 195 E CA -1.123 55.383 56.400 0.175 0.000 0.812 195 E CB 1.915 31.669 29.700 0.089 0.000 1.313 195 E HN 1.050 nan 8.360 nan 0.000 0.456 196 V N 1.139 121.165 119.914 0.187 0.000 2.540 196 V HA 0.713 4.834 4.120 0.002 0.000 0.302 196 V C -0.308 175.849 176.094 0.105 0.000 1.035 196 V CA -0.595 61.812 62.300 0.178 0.000 0.873 196 V CB 1.203 33.113 31.823 0.145 0.000 0.992 196 V HN 0.814 nan 8.190 nan 0.000 0.428 197 R N 2.959 123.513 120.500 0.090 0.000 2.716 197 R HA 0.664 5.005 4.340 0.002 0.000 0.271 197 R C -1.179 175.148 176.300 0.045 0.000 1.028 197 R CA -1.123 55.009 56.100 0.053 0.000 0.883 197 R CB 2.200 32.519 30.300 0.031 0.000 1.250 197 R HN 0.510 nan 8.270 nan 0.000 0.465 198 R N 1.760 122.281 120.500 0.035 0.000 2.239 198 R HA 0.277 4.618 4.340 0.002 0.000 0.332 198 R C -0.600 175.714 176.300 0.023 0.000 0.988 198 R CA -0.569 55.553 56.100 0.037 0.000 0.859 198 R CB 1.365 31.692 30.300 0.044 0.000 1.148 198 R HN 0.468 nan 8.270 nan 0.000 0.482 199 V N 5.056 124.966 119.914 -0.007 0.000 2.617 199 V HA -0.087 4.034 4.120 0.002 0.000 0.304 199 V C 0.880 176.963 176.094 -0.019 0.000 1.040 199 V CA 0.537 62.808 62.300 -0.047 0.000 1.149 199 V CB 1.267 33.021 31.823 -0.116 0.000 0.914 199 V HN 0.814 nan 8.190 nan 0.000 0.487 200 Q N 2.708 122.499 119.800 -0.015 0.000 2.280 200 Q HA 0.265 4.606 4.340 0.002 0.000 0.228 200 Q C 0.477 176.456 176.000 -0.035 0.000 0.857 200 Q CA 0.338 56.157 55.803 0.026 0.000 0.939 200 Q CB 0.906 29.671 28.738 0.045 0.000 1.114 200 Q HN 0.780 nan 8.270 nan 0.000 0.514 201 K N 0.227 120.587 120.400 -0.066 0.000 2.501 201 K HA 0.511 4.832 4.320 0.002 0.000 0.252 201 K C -1.591 174.958 176.600 -0.085 0.000 0.934 201 K CA -0.380 55.867 56.287 -0.068 0.000 0.797 201 K CB 2.178 34.655 32.500 -0.038 0.000 1.270 201 K HN -0.225 nan 8.250 nan 0.000 0.431 202 V N 3.903 123.767 119.914 -0.082 0.000 2.588 202 V HA 0.431 4.552 4.120 0.002 0.000 0.304 202 V C -1.001 175.077 176.094 -0.027 0.000 1.042 202 V CA -0.696 61.561 62.300 -0.072 0.000 0.877 202 V CB 1.820 33.587 31.823 -0.094 0.000 0.996 202 V HN 0.824 nan 8.190 nan 0.000 0.425 203 Q N 1.520 121.329 119.800 0.015 0.000 2.389 203 Q HA 0.609 4.950 4.340 0.002 0.000 0.277 203 Q C -0.452 175.609 176.000 0.101 0.000 1.082 203 Q CA -0.808 55.017 55.803 0.037 0.000 0.810 203 Q CB 2.889 31.637 28.738 0.016 0.000 1.374 203 Q HN 0.892 nan 8.270 nan 0.000 0.422 204 T N -2.745 111.829 114.554 0.033 0.000 2.902 204 T HA 0.189 4.540 4.350 0.002 0.000 0.280 204 T C 0.849 175.590 174.700 0.068 0.000 0.992 204 T CA -0.625 61.477 62.100 0.004 0.000 1.015 204 T CB 1.406 70.214 68.868 -0.100 0.000 1.044 204 T HN 0.776 nan 8.240 nan 0.000 0.520 205 E N -0.085 120.160 120.200 0.073 0.000 2.204 205 E HA -0.215 4.136 4.350 0.002 0.000 0.195 205 E C 2.078 178.565 176.600 -0.189 0.000 0.990 205 E CA 0.891 57.431 56.400 0.233 0.000 0.821 205 E CB -0.033 29.927 29.700 0.434 0.000 0.750 205 E HN 0.813 nan 8.360 nan 0.000 0.477 206 Q N 0.440 119.847 119.800 -0.656 0.000 2.096 206 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 206 Q C 1.791 177.601 176.000 -0.316 0.000 0.982 206 Q CA 1.852 57.134 55.803 -0.869 0.000 0.850 206 Q CB 0.090 28.361 28.738 -0.779 0.000 0.901 206 Q HN 0.353 nan 8.270 nan 0.000 0.422 207 E N -0.649 119.426 120.200 -0.209 0.000 2.051 207 E HA -0.167 4.184 4.350 0.002 0.000 0.192 207 E C 2.072 178.590 176.600 -0.138 0.000 0.991 207 E CA 1.451 57.771 56.400 -0.134 0.000 0.799 207 E CB 0.049 29.687 29.700 -0.104 0.000 0.748 207 E HN 0.198 nan 8.360 nan 0.000 0.449 208 V N 1.465 121.275 119.914 -0.172 0.000 2.407 208 V HA -0.275 3.846 4.120 0.002 0.000 0.248 208 V C 2.298 178.312 176.094 -0.133 0.000 1.055 208 V CA 1.772 63.932 62.300 -0.232 0.000 1.049 208 V CB -0.714 30.816 31.823 -0.488 0.000 0.662 208 V HN 0.315 nan 8.190 nan 0.000 0.455 209 A N -0.143 122.647 122.820 -0.050 0.000 1.858 209 A HA -0.259 4.062 4.320 0.002 0.000 0.216 209 A C 2.167 179.736 177.584 -0.025 0.000 1.190 209 A CA 1.969 54.020 52.037 0.024 0.000 0.617 209 A CB -0.541 18.569 19.000 0.183 0.000 0.827 209 A HN 0.587 nan 8.150 nan 0.000 0.443 210 E N -0.413 119.764 120.200 -0.038 0.000 2.204 210 E HA -0.032 4.319 4.350 0.002 0.000 0.194 210 E C 2.064 178.625 176.600 -0.066 0.000 0.989 210 E CA 0.726 57.100 56.400 -0.043 0.000 0.824 210 E CB -0.219 29.458 29.700 -0.038 0.000 0.756 210 E HN 0.627 nan 8.360 nan 0.000 0.477 211 A N 0.818 123.586 122.820 -0.087 0.000 2.066 211 A HA 0.064 4.385 4.320 0.002 0.000 0.218 211 A C 2.144 179.666 177.584 -0.103 0.000 1.157 211 A CA 1.222 53.202 52.037 -0.095 0.000 0.670 211 A CB -0.099 18.832 19.000 -0.115 0.000 0.804 211 A HN 0.248 nan 8.150 nan 0.000 0.453 212 A N -1.736 121.016 122.820 -0.113 0.000 2.275 212 A HA 0.446 4.767 4.320 0.002 0.000 0.212 212 A C 1.588 179.104 177.584 -0.113 0.000 1.201 212 A CA 0.982 52.941 52.037 -0.131 0.000 0.843 212 A CB -0.750 18.147 19.000 -0.172 0.000 0.873 212 A HN 1.779 nan 8.150 nan 0.000 0.492 213 G N -0.902 107.845 108.800 -0.089 0.000 2.160 213 G HA2 -0.235 3.726 3.960 0.002 0.000 0.244 213 G HA3 -0.235 3.726 3.960 0.002 0.000 0.244 213 G C -0.024 174.828 174.900 -0.080 0.000 1.022 213 G CA 0.555 45.606 45.100 -0.081 0.000 0.741 213 G HN 0.421 nan 8.290 nan 0.000 0.508 214 M N -0.370 119.192 119.600 -0.063 0.000 2.456 214 M HA 0.521 5.002 4.480 0.002 0.000 0.324 214 M C 0.896 177.179 176.300 -0.029 0.000 1.124 214 M CA -0.826 54.447 55.300 -0.046 0.000 0.959 214 M CB 1.716 34.315 32.600 -0.002 0.000 1.692 214 M HN 0.140 nan 8.290 nan 0.000 0.444 215 R N 0.531 120.951 120.500 -0.135 0.000 2.726 215 R HA 0.337 4.678 4.340 0.002 0.000 0.272 215 R C -1.292 175.104 176.300 0.159 0.000 1.097 215 R CA -0.205 55.809 56.100 -0.143 0.000 1.198 215 R CB 0.681 30.564 30.300 -0.695 0.000 1.114 215 R HN 0.548 nan 8.270 nan 0.000 0.550 216 Y N 0.863 121.249 120.300 0.144 0.000 2.425 216 Y HA 0.432 4.983 4.550 0.002 0.000 0.344 216 Y C -1.607 174.505 175.900 0.354 0.000 0.969 216 Y CA -1.276 56.965 58.100 0.235 0.000 1.052 216 Y CB 1.260 39.809 38.460 0.148 0.000 1.215 216 Y HN 0.461 nan 8.280 nan 0.000 0.451 217 F N 6.433 126.056 119.950 -0.544 0.000 2.585 217 F HA 0.556 5.084 4.527 0.002 0.000 0.319 217 F C -1.486 173.833 175.800 -0.802 0.000 1.165 217 F CA -0.784 56.854 58.000 -0.604 0.000 0.949 217 F CB 1.056 39.602 39.000 -0.757 0.000 1.218 217 F HN 0.529 nan 8.300 nan 0.000 0.453 218 R N 6.013 125.739 120.500 -1.290 0.000 2.393 218 R HA 0.738 5.079 4.340 0.002 0.000 0.310 218 R C -1.711 174.074 176.300 -0.859 0.000 0.968 218 R CA -0.378 55.201 56.100 -0.868 0.000 0.867 218 R CB 0.759 30.798 30.300 -0.435 0.000 1.124 218 R HN 0.677 nan 8.270 nan 0.000 0.450 219 I N 3.961 124.190 120.570 -0.567 0.000 2.493 219 I HA 0.339 4.510 4.170 0.002 0.000 0.279 219 I C -0.234 175.710 176.117 -0.289 0.000 1.045 219 I CA -0.936 60.106 61.300 -0.429 0.000 1.106 219 I CB 2.088 39.809 38.000 -0.465 0.000 1.216 219 I HN 0.779 nan 8.210 nan 0.000 0.459 220 A N 5.522 128.222 122.820 -0.200 0.000 2.981 220 A HA 0.580 4.901 4.320 0.002 0.000 0.280 220 A C 0.667 178.176 177.584 -0.126 0.000 1.797 220 A CA -0.066 51.892 52.037 -0.131 0.000 1.456 220 A CB -0.542 18.403 19.000 -0.091 0.000 1.057 220 A HN 0.717 nan 8.150 nan 0.000 0.602 221 A N 2.066 124.798 122.820 -0.147 0.000 2.301 221 A HA 0.649 4.970 4.320 0.002 0.000 0.312 221 A C 0.607 178.116 177.584 -0.124 0.000 1.182 221 A CA -0.329 51.630 52.037 -0.130 0.000 0.826 221 A CB 0.302 19.237 19.000 -0.109 0.000 1.134 221 A HN 0.529 nan 8.150 nan 0.000 0.501 222 T N 1.953 116.422 114.554 -0.141 0.000 2.907 222 T HA 0.208 4.559 4.350 0.002 0.000 0.298 222 T C -0.037 174.623 174.700 -0.066 0.000 1.017 222 T CA 0.127 62.141 62.100 -0.144 0.000 1.118 222 T CB 0.436 69.117 68.868 -0.312 0.000 0.948 222 T HN 0.669 nan 8.240 nan 0.000 0.531 223 D N 0.566 120.983 120.400 0.029 0.000 2.414 223 D HA 0.134 4.775 4.640 0.002 0.000 0.242 223 D C 0.824 177.180 176.300 0.095 0.000 1.129 223 D CA 0.585 54.538 54.000 -0.078 0.000 0.885 223 D CB 0.233 40.920 40.800 -0.188 0.000 1.198 223 D HN 0.835 nan 8.370 nan 0.000 0.437 224 H N -1.707 117.434 119.070 0.118 0.000 3.641 224 H HA -0.206 4.351 4.556 0.002 0.000 0.193 224 H C 0.179 175.517 175.328 0.017 0.000 1.013 224 H CA 1.066 57.147 56.048 0.055 0.000 1.212 224 H CB -1.670 28.201 29.762 0.181 0.000 1.089 224 H HN 0.193 nan 8.280 nan 0.000 0.339 225 V N -3.984 115.993 119.914 0.106 0.000 3.001 225 V HA 0.379 4.500 4.120 0.002 0.000 0.314 225 V C 0.223 176.377 176.094 0.099 0.000 1.099 225 V CA -1.024 61.333 62.300 0.095 0.000 0.989 225 V CB 2.172 33.966 31.823 -0.048 0.000 1.040 225 V HN 0.372 nan 8.190 nan 0.000 0.434 226 W N 3.238 124.547 121.300 0.016 0.000 2.223 226 W HA 0.329 4.990 4.660 0.002 0.000 0.334 226 W C -2.517 173.953 176.519 -0.082 0.000 1.334 226 W CA -1.148 56.161 57.345 -0.060 0.000 1.246 226 W CB 0.831 30.272 29.460 -0.031 0.000 1.184 226 W HN 0.512 nan 8.180 nan 0.000 0.563 227 P HA -0.046 nan 4.420 nan 0.000 0.266 227 P C -0.027 176.988 177.300 -0.475 0.000 1.195 227 P CA 0.606 63.275 63.100 -0.718 0.000 0.768 227 P CB 0.545 31.697 31.700 -0.913 0.000 0.838 228 T N 0.904 115.365 114.554 -0.156 0.000 2.813 228 T HA 0.149 4.500 4.350 0.002 0.000 0.297 228 T C -1.820 172.962 174.700 0.137 0.000 1.036 228 T CA -1.345 60.771 62.100 0.026 0.000 1.044 228 T CB -0.061 68.815 68.868 0.014 0.000 0.993 228 T HN 0.174 nan 8.240 nan 0.000 0.535 229 P HA -0.045 nan 4.420 nan 0.000 0.216 229 P C 1.286 178.747 177.300 0.269 0.000 1.150 229 P CA 0.926 64.244 63.100 0.363 0.000 0.837 229 P CB 0.046 31.853 31.700 0.179 0.000 0.786 230 E N -0.533 119.758 120.200 0.151 0.000 2.051 230 E HA -0.182 4.169 4.350 0.002 0.000 0.192 230 E C 1.741 178.411 176.600 0.117 0.000 0.991 230 E CA 1.413 57.883 56.400 0.117 0.000 0.799 230 E CB -1.169 28.570 29.700 0.066 0.000 0.748 230 E HN 0.381 nan 8.360 nan 0.000 0.449 231 N N 0.023 118.771 118.700 0.079 0.000 2.069 231 N HA -0.144 4.597 4.740 0.002 0.000 0.191 231 N C 1.772 177.377 175.510 0.158 0.000 1.031 231 N CA 1.222 54.315 53.050 0.070 0.000 0.852 231 N CB -0.160 38.335 38.487 0.014 0.000 1.018 231 N HN 0.101 nan 8.380 nan 0.000 0.423 232 I N 0.706 121.341 120.570 0.108 0.000 2.353 232 I HA -0.175 3.996 4.170 0.002 0.000 0.248 232 I C 1.444 177.690 176.117 0.216 0.000 1.119 232 I CA 0.857 62.202 61.300 0.074 0.000 1.417 232 I CB -0.233 37.572 38.000 -0.324 0.000 1.078 232 I HN 0.075 nan 8.210 nan 0.000 0.421 233 D N 0.835 121.389 120.400 0.257 0.000 2.123 233 D HA -0.213 4.428 4.640 0.002 0.000 0.196 233 D C 2.189 178.618 176.300 0.215 0.000 0.992 233 D CA 1.151 55.295 54.000 0.240 0.000 0.833 233 D CB -0.230 40.702 40.800 0.220 0.000 0.954 233 D HN 0.246 nan 8.370 nan 0.000 0.455 234 R N -0.454 120.182 120.500 0.226 0.000 2.081 234 R HA -0.158 4.183 4.340 0.002 0.000 0.235 234 R C 2.272 178.789 176.300 0.361 0.000 1.131 234 R CA 0.978 57.237 56.100 0.266 0.000 0.960 234 R CB -0.573 29.855 30.300 0.214 0.000 0.856 234 R HN 0.148 nan 8.270 nan 0.000 0.436 235 F N 1.447 121.543 119.950 0.243 0.000 2.075 235 F HA -0.123 4.405 4.527 0.002 0.000 0.297 235 F C 1.791 177.756 175.800 0.275 0.000 1.113 235 F CA 1.516 59.693 58.000 0.296 0.000 1.218 235 F CB -0.370 38.801 39.000 0.286 0.000 0.984 235 F HN -0.011 nan 8.300 nan 0.000 0.472 236 L N -0.105 121.132 121.223 0.023 0.000 2.083 236 L HA -0.197 4.144 4.340 0.002 0.000 0.209 236 L C 2.754 179.582 176.870 -0.070 0.000 1.083 236 L CA 1.128 55.906 54.840 -0.103 0.000 0.752 236 L CB -1.307 40.773 42.059 0.034 0.000 0.899 236 L HN 0.277 nan 8.230 nan 0.000 0.433 237 A N 0.012 122.848 122.820 0.027 0.000 1.930 237 A HA -0.251 4.070 4.320 0.002 0.000 0.217 237 A C 2.178 179.732 177.584 -0.050 0.000 1.175 237 A CA 1.411 53.465 52.037 0.027 0.000 0.627 237 A CB -0.729 18.331 19.000 0.099 0.000 0.815 237 A HN 0.450 nan 8.150 nan 0.000 0.443 238 F N -1.106 118.678 119.950 -0.276 0.000 2.146 238 F HA -0.162 4.366 4.527 0.002 0.000 0.298 238 F C 2.100 177.585 175.800 -0.524 0.000 1.096 238 F CA 1.850 59.528 58.000 -0.536 0.000 1.275 238 F CB -0.396 37.992 39.000 -1.020 0.000 1.008 238 F HN 0.326 nan 8.300 nan 0.000 0.480 239 Y N 1.633 121.459 120.300 -0.789 0.000 2.207 239 Y HA -0.175 4.376 4.550 0.002 0.000 0.287 239 Y C 2.412 177.976 175.900 -0.560 0.000 1.156 239 Y CA 1.842 59.451 58.100 -0.818 0.000 1.182 239 Y CB -0.464 37.539 38.460 -0.761 0.000 0.979 239 Y HN -0.004 nan 8.280 nan 0.000 0.521 240 R N -0.805 119.471 120.500 -0.374 0.000 2.235 240 R HA -0.080 4.261 4.340 0.002 0.000 0.213 240 R C 2.030 178.124 176.300 -0.343 0.000 1.059 240 R CA 1.455 57.372 56.100 -0.305 0.000 0.997 240 R CB -0.378 29.848 30.300 -0.123 0.000 0.884 240 R HN 0.512 nan 8.270 nan 0.000 0.462 241 T N -1.963 112.337 114.554 -0.424 0.000 3.065 241 T HA 0.165 4.516 4.350 0.002 0.000 0.252 241 T C 0.885 175.339 174.700 -0.410 0.000 1.099 241 T CA -0.112 61.781 62.100 -0.346 0.000 1.063 241 T CB 0.044 68.741 68.868 -0.286 0.000 0.948 241 T HN -0.041 nan 8.240 nan 0.000 0.506 242 L N 3.408 124.256 121.223 -0.624 0.000 2.456 242 L HA 0.327 4.668 4.340 0.002 0.000 0.272 242 L C -1.567 175.103 176.870 -0.334 0.000 1.189 242 L CA -1.886 52.620 54.840 -0.557 0.000 0.846 242 L CB -0.021 41.583 42.059 -0.759 0.000 1.111 242 L HN 0.175 nan 8.230 nan 0.000 0.475 243 P HA -0.001 nan 4.420 nan 0.000 0.274 243 P C -0.073 177.166 177.300 -0.102 0.000 1.256 243 P CA -0.541 62.495 63.100 -0.106 0.000 0.795 243 P CB 0.795 32.475 31.700 -0.034 0.000 1.038 244 Q N 0.713 120.476 119.800 -0.063 0.000 2.181 244 Q HA -0.196 4.145 4.340 0.002 0.000 0.205 244 Q C 0.587 176.611 176.000 0.040 0.000 0.980 244 Q CA 2.023 57.806 55.803 -0.033 0.000 0.862 244 Q CB -0.182 28.551 28.738 -0.009 0.000 0.905 244 Q HN 0.484 nan 8.270 nan 0.000 0.429 245 D N -0.474 119.961 120.400 0.058 0.000 2.358 245 D HA 0.175 4.816 4.640 0.002 0.000 0.224 245 D C -0.292 176.079 176.300 0.120 0.000 1.123 245 D CA 0.079 54.143 54.000 0.107 0.000 0.833 245 D CB -0.068 40.772 40.800 0.066 0.000 0.946 245 D HN 0.275 nan 8.370 nan 0.000 0.505 246 A N 0.555 123.437 122.820 0.104 0.000 2.440 246 A HA 0.300 4.621 4.320 0.002 0.000 0.251 246 A C -0.481 177.241 177.584 0.230 0.000 1.089 246 A CA -0.569 51.570 52.037 0.170 0.000 0.779 246 A CB 0.244 19.285 19.000 0.069 0.000 1.022 246 A HN 0.448 nan 8.150 nan 0.000 0.492 247 W N 4.564 125.955 121.300 0.152 0.000 2.417 247 W HA 0.540 5.201 4.660 0.002 0.000 0.315 247 W C -1.852 174.781 176.519 0.190 0.000 1.045 247 W CA -0.948 56.490 57.345 0.157 0.000 1.221 247 W CB 1.179 30.696 29.460 0.095 0.000 1.309 247 W HN 0.528 nan 8.180 nan 0.000 0.453 248 L N 6.392 127.650 121.223 0.057 0.000 2.265 248 L HA 0.152 4.493 4.340 0.002 0.000 0.289 248 L C -0.373 176.486 176.870 -0.019 0.000 1.033 248 L CA -0.786 54.048 54.840 -0.010 0.000 0.814 248 L CB 1.050 42.921 42.059 -0.313 0.000 1.203 248 L HN 0.377 nan 8.230 nan 0.000 0.423 249 H N 3.751 122.891 119.070 0.117 0.000 2.685 249 H HA 0.422 4.979 4.556 0.002 0.000 0.286 249 H C -0.879 174.516 175.328 0.110 0.000 1.102 249 H CA -0.465 55.718 56.048 0.225 0.000 1.254 249 H CB 0.322 30.296 29.762 0.354 0.000 1.397 249 H HN 0.242 nan 8.280 nan 0.000 0.473 250 F N 3.733 123.623 119.950 -0.101 0.000 2.382 250 F HA 0.313 4.841 4.527 0.002 0.000 0.331 250 F C 0.485 176.243 175.800 -0.069 0.000 1.121 250 F CA -0.036 57.917 58.000 -0.078 0.000 1.183 250 F CB 0.812 39.764 39.000 -0.081 0.000 1.207 250 F HN 0.757 nan 8.300 nan 0.000 0.555 251 H N -0.410 118.756 119.070 0.161 0.000 3.121 251 H HA 0.584 5.141 4.556 0.002 0.000 0.337 251 H C -1.160 174.190 175.328 0.036 0.000 1.198 251 H CA -1.703 54.425 56.048 0.134 0.000 1.274 251 H CB 0.624 30.574 29.762 0.314 0.000 1.954 251 H HN 0.827 nan 8.280 nan 0.000 0.531 252 C N 1.712 121.034 119.300 0.036 0.000 3.704 252 C HA 0.642 5.103 4.460 0.002 0.000 0.338 252 C C 1.587 176.587 174.990 0.016 0.000 3.585 252 C CA 0.081 59.051 59.018 -0.080 0.000 1.633 252 C CB 1.154 28.842 27.740 -0.086 0.000 4.025 252 C HN 1.045 nan 8.230 nan 0.000 0.531 253 E N 1.251 121.421 120.200 -0.050 0.000 2.008 253 E HA 0.059 4.410 4.350 0.002 0.000 0.191 253 E C 2.039 178.646 176.600 0.011 0.000 0.986 253 E CA 2.305 58.682 56.400 -0.039 0.000 0.807 253 E CB -0.669 29.005 29.700 -0.043 0.000 0.766 253 E HN 0.775 nan 8.360 nan 0.000 0.450 254 A N -0.881 121.954 122.820 0.025 0.000 2.021 254 A HA 0.327 4.648 4.320 0.002 0.000 0.216 254 A C 1.829 179.472 177.584 0.098 0.000 1.163 254 A CA 1.153 53.227 52.037 0.062 0.000 0.676 254 A CB -0.527 18.514 19.000 0.068 0.000 0.818 254 A HN 0.677 nan 8.150 nan 0.000 0.453 255 G N -2.097 106.760 108.800 0.095 0.000 2.132 255 G HA2 -0.194 3.767 3.960 0.002 0.000 0.228 255 G HA3 -0.194 3.767 3.960 0.002 0.000 0.228 255 G C 0.603 175.579 174.900 0.127 0.000 1.000 255 G CA 0.508 45.688 45.100 0.133 0.000 0.693 255 G HN 0.760 nan 8.290 nan 0.000 0.515 256 V N -0.161 119.816 119.914 0.105 0.000 3.097 256 V HA 0.437 4.558 4.120 0.002 0.000 0.223 256 V C 2.903 179.041 176.094 0.075 0.000 1.199 256 V CA 1.982 64.362 62.300 0.132 0.000 1.260 256 V CB -1.090 30.838 31.823 0.175 0.000 1.155 256 V HN 0.569 nan 8.190 nan 0.000 0.509 257 G N 0.598 109.384 108.800 -0.022 0.000 2.701 257 G HA2 -0.266 3.695 3.960 0.002 0.000 0.215 257 G HA3 -0.266 3.695 3.960 0.002 0.000 0.215 257 G C 1.505 176.432 174.900 0.044 0.000 1.297 257 G CA 1.387 46.436 45.100 -0.085 0.000 0.807 257 G HN 0.442 nan 8.290 nan 0.000 0.608 258 K N -0.355 120.036 120.400 -0.015 0.000 2.057 258 K HA -0.051 4.270 4.320 0.002 0.000 0.207 258 K C 2.876 179.480 176.600 0.007 0.000 1.049 258 K CA 1.538 57.808 56.287 -0.028 0.000 0.931 258 K CB -0.401 32.081 32.500 -0.029 0.000 0.714 258 K HN 0.262 nan 8.250 nan 0.000 0.440 259 T N 0.722 115.283 114.554 0.012 0.000 2.684 259 T HA -0.149 4.202 4.350 0.002 0.000 0.267 259 T C 1.899 176.565 174.700 -0.056 0.000 1.036 259 T CA 1.953 64.057 62.100 0.007 0.000 1.148 259 T CB -0.396 68.520 68.868 0.079 0.000 0.863 259 T HN 0.287 nan 8.240 nan 0.000 0.436 260 T N 1.769 116.351 114.554 0.047 0.000 2.821 260 T HA 0.073 4.424 4.350 0.002 0.000 0.267 260 T C 2.410 177.090 174.700 -0.033 0.000 1.046 260 T CA 0.950 63.109 62.100 0.099 0.000 1.139 260 T CB -0.492 68.559 68.868 0.306 0.000 0.871 260 T HN 0.430 nan 8.240 nan 0.000 0.454 261 A N 1.044 123.770 122.820 -0.156 0.000 1.883 261 A HA -0.029 4.292 4.320 0.002 0.000 0.217 261 A C 1.917 178.955 177.584 -0.911 0.000 1.186 261 A CA 1.396 53.028 52.037 -0.675 0.000 0.624 261 A CB -0.966 17.507 19.000 -0.879 0.000 0.822 261 A HN 0.480 nan 8.150 nan 0.000 0.444 262 F N -0.754 118.689 119.950 -0.845 0.000 2.367 262 F HA 0.013 4.541 4.527 0.002 0.000 0.298 262 F C 2.465 177.530 175.800 -1.224 0.000 1.094 262 F CA 1.169 58.415 58.000 -1.257 0.000 1.409 262 F CB -0.339 37.694 39.000 -1.612 0.000 1.064 262 F HN 0.101 nan 8.300 nan 0.000 0.528 263 M N -0.908 118.235 119.600 -0.761 0.000 2.132 263 M HA -0.174 4.307 4.480 0.002 0.000 0.263 263 M C 2.168 178.344 176.300 -0.205 0.000 1.065 263 M CA 1.137 56.211 55.300 -0.377 0.000 1.122 263 M CB -0.478 32.047 32.600 -0.124 0.000 1.365 263 M HN -0.036 nan 8.290 nan 0.000 0.411 264 V N 0.458 120.235 119.914 -0.228 0.000 2.307 264 V HA -0.281 3.840 4.120 0.002 0.000 0.245 264 V C 2.350 178.359 176.094 -0.142 0.000 1.045 264 V CA 1.765 63.986 62.300 -0.133 0.000 1.024 264 V CB -0.483 31.264 31.823 -0.127 0.000 0.651 264 V HN 0.492 nan 8.190 nan 0.000 0.449 265 M N -0.556 118.831 119.600 -0.356 0.000 2.108 265 M HA -0.193 4.288 4.480 0.002 0.000 0.261 265 M C 2.257 178.533 176.300 -0.041 0.000 1.066 265 M CA 2.238 57.345 55.300 -0.322 0.000 1.107 265 M CB -0.752 31.288 32.600 -0.934 0.000 1.356 265 M HN 0.378 nan 8.290 nan 0.000 0.406 266 T N -0.245 114.263 114.554 -0.076 0.000 2.746 266 T HA -0.171 4.180 4.350 0.002 0.000 0.267 266 T C 1.453 176.176 174.700 0.038 0.000 1.039 266 T CA 1.593 63.729 62.100 0.059 0.000 1.142 266 T CB -0.402 68.633 68.868 0.278 0.000 0.866 266 T HN 0.360 nan 8.240 nan 0.000 0.444 267 D N 0.868 121.291 120.400 0.038 0.000 2.123 267 D HA -0.051 4.590 4.640 0.002 0.000 0.196 267 D C 2.098 178.440 176.300 0.070 0.000 0.992 267 D CA 1.133 55.164 54.000 0.052 0.000 0.833 267 D CB -0.221 40.606 40.800 0.045 0.000 0.954 267 D HN 0.351 nan 8.370 nan 0.000 0.455 268 M N -0.524 119.135 119.600 0.098 0.000 2.117 268 M HA -0.116 4.365 4.480 0.002 0.000 0.262 268 M C 2.377 178.718 176.300 0.069 0.000 1.065 268 M CA 0.923 56.304 55.300 0.136 0.000 1.114 268 M CB -0.112 32.628 32.600 0.234 0.000 1.361 268 M HN 0.045 nan 8.290 nan 0.000 0.408 269 L N -0.327 120.916 121.223 0.034 0.000 2.056 269 L HA -0.194 4.147 4.340 0.002 0.000 0.207 269 L C 2.529 179.427 176.870 0.047 0.000 1.078 269 L CA 1.311 56.130 54.840 -0.035 0.000 0.749 269 L CB -0.486 41.386 42.059 -0.312 0.000 0.901 269 L HN 0.255 nan 8.230 nan 0.000 0.433 270 K N -0.281 120.162 120.400 0.070 0.000 2.167 270 K HA -0.002 4.319 4.320 0.002 0.000 0.203 270 K C 0.265 176.907 176.600 0.070 0.000 1.052 270 K CA 0.725 57.087 56.287 0.126 0.000 0.956 270 K CB 0.371 32.957 32.500 0.144 0.000 0.735 270 K HN 0.248 nan 8.250 nan 0.000 0.451 271 N N 1.288 120.023 118.700 0.057 0.000 2.757 271 N HA 0.112 4.853 4.740 0.002 0.000 0.296 271 N C -2.368 173.176 175.510 0.057 0.000 1.874 271 N CA -0.973 52.106 53.050 0.048 0.000 0.885 271 N CB 1.519 40.032 38.487 0.043 0.000 1.242 271 N HN 0.156 nan 8.380 nan 0.000 0.488 272 P HA -0.136 nan 4.420 nan 0.000 0.221 272 P C 1.187 178.506 177.300 0.033 0.000 1.145 272 P CA 1.157 64.265 63.100 0.013 0.000 0.795 272 P CB 0.322 31.999 31.700 -0.038 0.000 0.775 273 S N -1.542 114.180 115.700 0.037 0.000 2.527 273 S HA 0.053 4.524 4.470 0.002 0.000 0.222 273 S C 0.935 175.580 174.600 0.075 0.000 0.985 273 S CA -0.242 57.984 58.200 0.044 0.000 0.921 273 S CB -1.029 62.185 63.200 0.024 0.000 0.772 273 S HN -0.102 nan 8.310 nan 0.000 0.529 274 V N 4.060 124.028 119.914 0.090 0.000 2.637 274 V HA 0.292 4.414 4.120 0.002 0.000 0.296 274 V C 0.958 177.129 176.094 0.127 0.000 1.046 274 V CA -0.304 62.053 62.300 0.095 0.000 1.066 274 V CB 0.738 32.613 31.823 0.088 0.000 0.968 274 V HN 0.651 nan 8.190 nan 0.000 0.483 275 S N 4.703 120.454 115.700 0.086 0.000 2.573 275 S HA 0.126 4.597 4.470 0.002 0.000 0.277 275 S C 0.903 175.475 174.600 -0.047 0.000 1.346 275 S CA -0.358 57.865 58.200 0.037 0.000 1.034 275 S CB 0.703 63.916 63.200 0.023 0.000 0.879 275 S HN 0.636 nan 8.310 nan 0.000 0.528 276 L N 1.749 122.797 121.223 -0.291 0.000 2.046 276 L HA -0.041 4.300 4.340 0.002 0.000 0.208 276 L C 2.523 179.319 176.870 -0.124 0.000 1.077 276 L CA 2.109 56.697 54.840 -0.420 0.000 0.747 276 L CB -0.942 40.651 42.059 -0.778 0.000 0.896 276 L HN 0.975 nan 8.230 nan 0.000 0.432 277 K N -0.888 119.470 120.400 -0.069 0.000 2.103 277 K HA -0.213 4.108 4.320 0.002 0.000 0.207 277 K C 1.639 178.344 176.600 0.175 0.000 1.048 277 K CA 1.853 58.170 56.287 0.051 0.000 0.930 277 K CB -0.136 32.301 32.500 -0.105 0.000 0.716 277 K HN 0.376 nan 8.250 nan 0.000 0.444 278 D N 0.681 121.156 120.400 0.126 0.000 2.123 278 D HA -0.107 4.535 4.640 0.002 0.000 0.200 278 D C 1.906 178.318 176.300 0.186 0.000 0.976 278 D CA 0.752 54.867 54.000 0.191 0.000 0.831 278 D CB 0.006 40.887 40.800 0.136 0.000 0.974 278 D HN 0.171 nan 8.370 nan 0.000 0.469 279 I N 0.748 121.393 120.570 0.126 0.000 2.179 279 I HA -0.211 3.960 4.170 0.002 0.000 0.242 279 I C 2.450 178.646 176.117 0.131 0.000 1.088 279 I CA 0.924 62.291 61.300 0.112 0.000 1.357 279 I CB -0.955 37.096 38.000 0.086 0.000 1.051 279 I HN 0.088 nan 8.210 nan 0.000 0.409 280 L N -1.009 120.292 121.223 0.131 0.000 2.056 280 L HA -0.244 4.097 4.340 0.002 0.000 0.207 280 L C 2.732 179.749 176.870 0.245 0.000 1.078 280 L CA 1.514 56.413 54.840 0.098 0.000 0.749 280 L CB -0.878 41.148 42.059 -0.054 0.000 0.901 280 L HN 0.136 nan 8.230 nan 0.000 0.433 281 Y N 0.869 121.302 120.300 0.223 0.000 2.163 281 Y HA -0.216 4.335 4.550 0.002 0.000 0.288 281 Y C 2.949 178.951 175.900 0.170 0.000 1.136 281 Y CA 1.724 59.971 58.100 0.245 0.000 1.147 281 Y CB -0.273 38.336 38.460 0.249 0.000 0.987 281 Y HN 0.164 nan 8.280 nan 0.000 0.509 282 R N -0.392 120.279 120.500 0.285 0.000 2.092 282 R HA -0.144 4.197 4.340 0.002 0.000 0.231 282 R C 1.716 178.078 176.300 0.104 0.000 1.119 282 R CA 1.364 57.561 56.100 0.160 0.000 0.970 282 R CB -0.603 29.772 30.300 0.124 0.000 0.864 282 R HN 0.248 nan 8.270 nan 0.000 0.440 283 Q N 0.580 120.449 119.800 0.115 0.000 2.167 283 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 283 Q C 1.906 177.954 176.000 0.080 0.000 0.970 283 Q CA 1.863 57.718 55.803 0.087 0.000 0.855 283 Q CB -0.387 28.406 28.738 0.092 0.000 0.911 283 Q HN 0.624 nan 8.270 nan 0.000 0.438 284 H N 0.722 119.783 119.070 -0.016 0.000 2.372 284 H HA 0.037 4.594 4.556 0.002 0.000 0.301 284 H C 1.328 176.612 175.328 -0.074 0.000 1.065 284 H CA 1.578 57.560 56.048 -0.110 0.000 1.364 284 H CB 0.182 29.793 29.762 -0.251 0.000 1.406 284 H HN 0.188 nan 8.280 nan 0.000 0.521 285 E N 0.013 120.060 120.200 -0.255 0.000 2.478 285 E HA -0.014 4.337 4.350 0.002 0.000 0.198 285 E C 1.295 177.806 176.600 -0.147 0.000 1.046 285 E CA 0.822 57.063 56.400 -0.264 0.000 0.870 285 E CB -0.001 29.664 29.700 -0.058 0.000 0.818 285 E HN 0.789 nan 8.360 nan 0.000 0.527 286 I N -4.796 115.721 120.570 -0.088 0.000 3.904 286 I HA 0.422 4.593 4.170 0.002 0.000 0.333 286 I C 1.070 177.164 176.117 -0.038 0.000 1.361 286 I CA 0.203 61.480 61.300 -0.038 0.000 1.116 286 I CB 0.631 38.633 38.000 0.004 0.000 1.028 286 I HN 0.023 nan 8.210 nan 0.000 0.398 287 G N 0.591 109.342 108.800 -0.081 0.000 2.205 287 G HA2 -0.104 3.857 3.960 0.002 0.000 0.180 287 G HA3 -0.104 3.857 3.960 0.002 0.000 0.180 287 G C 0.340 175.257 174.900 0.029 0.000 1.004 287 G CA -0.408 44.675 45.100 -0.028 0.000 0.670 287 G HN 0.776 nan 8.290 nan 0.000 0.496 288 G N -0.752 108.067 108.800 0.031 0.000 2.613 288 G HA2 0.678 4.639 3.960 0.002 0.000 0.303 288 G HA3 0.678 4.639 3.960 0.002 0.000 0.303 288 G C -0.271 174.761 174.900 0.220 0.000 1.312 288 G CA -0.826 44.352 45.100 0.131 0.000 1.036 288 G HN 0.576 nan 8.290 nan 0.000 0.513 289 F N -0.715 119.252 119.950 0.028 0.000 2.403 289 F HA 0.490 5.018 4.527 0.002 0.000 0.320 289 F C -0.281 175.271 175.800 -0.414 0.000 1.176 289 F CA -0.666 57.241 58.000 -0.156 0.000 1.206 289 F CB 0.955 39.819 39.000 -0.227 0.000 1.235 289 F HN 0.365 nan 8.300 nan 0.000 0.565 290 Y N 4.539 123.677 120.300 -1.937 0.000 2.434 290 Y HA 0.239 4.790 4.550 0.002 0.000 0.341 290 Y C -0.719 174.620 175.900 -0.936 0.000 0.965 290 Y CA -0.606 56.543 58.100 -1.585 0.000 1.205 290 Y CB 0.235 37.174 38.460 -2.534 0.000 1.121 290 Y HN 0.652 nan 8.280 nan 0.000 0.507 291 Y N 4.416 124.335 120.300 -0.635 0.000 2.496 291 Y HA 0.256 4.807 4.550 0.002 0.000 0.313 291 Y C 1.249 176.861 175.900 -0.480 0.000 1.184 291 Y CA -0.045 57.915 58.100 -0.234 0.000 1.275 291 Y CB 0.131 38.572 38.460 -0.031 0.000 1.103 291 Y HN 0.740 nan 8.280 nan 0.000 0.513 292 G N -0.328 107.776 108.800 -1.160 0.000 2.557 292 G HA2 0.243 4.204 3.960 0.002 0.000 0.302 292 G HA3 0.243 4.204 3.960 0.002 0.000 0.302 292 G C -1.078 173.834 174.900 0.020 0.000 1.311 292 G CA -0.576 44.134 45.100 -0.650 0.000 1.030 292 G HN 0.095 nan 8.290 nan 0.000 0.509 293 E N -0.765 119.560 120.200 0.208 0.000 2.360 293 E HA 0.462 4.813 4.350 0.002 0.000 0.269 293 E C -0.714 176.151 176.600 0.441 0.000 1.022 293 E CA -0.082 56.465 56.400 0.246 0.000 0.887 293 E CB 0.268 30.050 29.700 0.136 0.000 0.990 293 E HN 0.395 nan 8.360 nan 0.000 0.426 294 F N 2.394 122.427 119.950 0.138 0.000 2.703 294 F HA 0.518 5.046 4.527 0.002 0.000 0.308 294 F C -2.777 173.031 175.800 0.015 0.000 1.126 294 F CA -2.148 55.914 58.000 0.104 0.000 0.959 294 F CB 0.986 40.109 39.000 0.205 0.000 1.297 294 F HN 0.236 nan 8.300 nan 0.000 0.441 295 P HA 0.273 nan 4.420 nan 0.000 0.269 295 P C -0.325 176.841 177.300 -0.223 0.000 1.263 295 P CA 0.322 63.306 63.100 -0.194 0.000 0.813 295 P CB 0.699 32.269 31.700 -0.217 0.000 0.868 296 I N 3.479 123.782 120.570 -0.445 0.000 2.588 296 I HA 0.141 4.312 4.170 0.002 0.000 0.283 296 I C 1.108 177.152 176.117 -0.123 0.000 1.119 296 I CA 0.298 61.386 61.300 -0.353 0.000 1.419 296 I CB 0.413 38.187 38.000 -0.375 0.000 1.394 296 I HN 0.270 nan 8.210 nan 0.000 0.562 297 K N 5.819 126.192 120.400 -0.046 0.000 2.668 297 K HA 0.394 4.715 4.320 0.002 0.000 0.246 297 K C -0.925 175.668 176.600 -0.012 0.000 0.976 297 K CA -0.433 55.839 56.287 -0.024 0.000 0.902 297 K CB 1.368 33.863 32.500 -0.009 0.000 1.172 297 K HN 0.813 nan 8.250 nan 0.000 0.452 298 T N 0.160 114.710 114.554 -0.006 0.000 2.940 298 T HA 0.510 4.861 4.350 0.002 0.000 0.288 298 T C -0.265 174.436 174.700 0.001 0.000 1.045 298 T CA -1.046 61.054 62.100 0.001 0.000 1.018 298 T CB 1.508 70.375 68.868 -0.002 0.000 1.151 298 T HN 0.229 nan 8.240 nan 0.000 0.529 299 K N 1.275 121.679 120.400 0.006 0.000 2.168 299 K HA 0.232 4.553 4.320 0.002 0.000 0.258 299 K C 0.996 177.610 176.600 0.023 0.000 1.010 299 K CA -0.583 55.715 56.287 0.018 0.000 0.929 299 K CB 0.532 33.050 32.500 0.030 0.000 0.998 299 K HN 0.650 nan 8.250 nan 0.000 0.479 300 D N 1.593 122.013 120.400 0.032 0.000 2.182 300 D HA -0.196 4.445 4.640 0.002 0.000 0.201 300 D C 1.370 177.711 176.300 0.068 0.000 0.986 300 D CA 1.465 55.490 54.000 0.042 0.000 0.847 300 D CB 0.225 41.048 40.800 0.038 0.000 0.942 300 D HN 0.561 nan 8.370 nan 0.000 0.467 301 K N 0.301 120.748 120.400 0.078 0.000 2.432 301 K HA -0.044 4.277 4.320 0.002 0.000 0.196 301 K C 0.244 176.949 176.600 0.174 0.000 1.038 301 K CA 0.875 57.236 56.287 0.124 0.000 0.986 301 K CB 0.341 32.911 32.500 0.117 0.000 0.782 301 K HN -0.146 nan 8.250 nan 0.000 0.485 302 D N 1.096 121.530 120.400 0.057 0.000 2.593 302 D HA 0.016 4.657 4.640 0.002 0.000 0.241 302 D C 0.672 176.818 176.300 -0.256 0.000 1.257 302 D CA 0.058 53.967 54.000 -0.152 0.000 0.828 302 D CB 1.044 41.755 40.800 -0.149 0.000 1.049 302 D HN 0.291 nan 8.370 nan 0.000 0.490 303 S N -0.153 115.522 115.700 -0.043 0.000 2.515 303 S HA -0.093 4.378 4.470 0.002 0.000 0.231 303 S C 1.783 176.395 174.600 0.020 0.000 0.987 303 S CA -0.212 57.983 58.200 -0.008 0.000 0.936 303 S CB -0.613 62.620 63.200 0.055 0.000 0.766 303 S HN 0.567 nan 8.310 nan 0.000 0.528 304 W N 1.748 123.092 121.300 0.074 0.000 2.699 304 W HA 0.249 4.910 4.660 0.001 0.000 0.249 304 W C 1.085 177.722 176.519 0.196 0.000 1.280 304 W CA 0.217 57.630 57.345 0.113 0.000 1.345 304 W CB -0.507 29.015 29.460 0.104 0.000 1.128 304 W HN 0.288 nan 8.180 nan 0.000 0.642 305 K N 0.846 120.848 120.400 -0.663 0.000 2.167 305 K HA -0.049 4.272 4.320 0.002 0.000 0.203 305 K C 2.168 178.724 176.600 -0.073 0.000 1.052 305 K CA 1.721 57.650 56.287 -0.597 0.000 0.956 305 K CB -0.311 31.703 32.500 -0.811 0.000 0.735 305 K HN -0.077 nan 8.250 nan 0.000 0.451 306 T N 2.386 116.959 114.554 0.032 0.000 2.565 306 T HA -0.281 4.070 4.350 0.002 0.000 0.265 306 T C 1.810 176.570 174.700 0.099 0.000 1.082 306 T CA 2.348 64.522 62.100 0.124 0.000 1.173 306 T CB -0.327 68.565 68.868 0.041 0.000 0.864 306 T HN 0.440 nan 8.240 nan 0.000 0.425 307 K N 0.400 120.794 120.400 -0.010 0.000 2.147 307 K HA -0.133 4.188 4.320 0.002 0.000 0.205 307 K C 1.976 178.557 176.600 -0.033 0.000 1.049 307 K CA 1.648 57.895 56.287 -0.067 0.000 0.936 307 K CB -0.621 31.752 32.500 -0.211 0.000 0.722 307 K HN 0.440 nan 8.250 nan 0.000 0.446 308 Y N -0.168 120.229 120.300 0.162 0.000 2.293 308 Y HA -0.147 4.404 4.550 0.002 0.000 0.291 308 Y C 1.892 177.858 175.900 0.109 0.000 1.137 308 Y CA 0.888 59.076 58.100 0.147 0.000 1.202 308 Y CB -0.188 38.341 38.460 0.114 0.000 0.990 308 Y HN -0.007 nan 8.280 nan 0.000 0.537 309 Y N -0.098 120.355 120.300 0.255 0.000 2.163 309 Y HA -0.167 4.384 4.550 0.001 0.000 0.288 309 Y C 2.404 178.407 175.900 0.171 0.000 1.136 309 Y CA 1.042 59.276 58.100 0.225 0.000 1.147 309 Y CB -0.528 38.039 38.460 0.178 0.000 0.987 309 Y HN -0.055 nan 8.280 nan 0.000 0.509 310 R N -0.049 120.602 120.500 0.252 0.000 2.096 310 R HA -0.191 4.150 4.340 0.002 0.000 0.235 310 R C 2.215 178.584 176.300 0.114 0.000 1.127 310 R CA 1.556 57.734 56.100 0.130 0.000 0.968 310 R CB -0.277 30.067 30.300 0.073 0.000 0.861 310 R HN 0.443 nan 8.270 nan 0.000 0.440 311 E N 1.254 121.534 120.200 0.133 0.000 2.077 311 E HA -0.204 4.147 4.350 0.002 0.000 0.193 311 E C 1.488 178.064 176.600 -0.039 0.000 0.989 311 E CA 1.257 57.671 56.400 0.023 0.000 0.800 311 E CB 0.178 29.899 29.700 0.034 0.000 0.746 311 E HN 0.208 nan 8.360 nan 0.000 0.452 312 K N 0.129 120.606 120.400 0.127 0.000 2.148 312 K HA -0.088 4.233 4.320 0.002 0.000 0.204 312 K C 2.152 178.780 176.600 0.046 0.000 1.050 312 K CA 1.073 57.438 56.287 0.130 0.000 0.942 312 K CB -0.048 32.767 32.500 0.526 0.000 0.724 312 K HN 0.269 nan 8.250 nan 0.000 0.446 313 I N 0.504 121.160 120.570 0.143 0.000 2.252 313 I HA -0.249 3.922 4.170 0.002 0.000 0.245 313 I C 2.106 178.206 176.117 -0.030 0.000 1.102 313 I CA 0.960 62.323 61.300 0.105 0.000 1.385 313 I CB -0.157 37.914 38.000 0.118 0.000 1.064 313 I HN -0.088 nan 8.210 nan 0.000 0.414 314 V N 0.264 120.133 119.914 -0.075 0.000 2.379 314 V HA -0.230 3.891 4.120 0.002 0.000 0.245 314 V C 2.442 178.420 176.094 -0.195 0.000 1.044 314 V CA 1.355 63.596 62.300 -0.100 0.000 1.036 314 V CB -0.429 31.342 31.823 -0.087 0.000 0.664 314 V HN 0.354 nan 8.190 nan 0.000 0.453 315 M N -0.922 118.409 119.600 -0.449 0.000 2.254 315 M HA -0.017 4.464 4.480 0.002 0.000 0.265 315 M C 2.211 178.096 176.300 -0.691 0.000 1.066 315 M CA 1.409 56.262 55.300 -0.745 0.000 1.123 315 M CB -0.891 30.630 32.600 -1.799 0.000 1.388 315 M HN 0.222 nan 8.290 nan 0.000 0.425 316 I N 0.657 120.852 120.570 -0.626 0.000 2.208 316 I HA -0.267 3.904 4.170 0.002 0.000 0.245 316 I C 2.094 178.209 176.117 -0.003 0.000 1.097 316 I CA 1.565 62.694 61.300 -0.286 0.000 1.363 316 I CB -0.935 36.972 38.000 -0.155 0.000 1.051 316 I HN 0.410 nan 8.210 nan 0.000 0.413 317 E N -0.182 120.021 120.200 0.006 0.000 2.107 317 E HA -0.257 4.094 4.350 0.002 0.000 0.191 317 E C 2.079 178.819 176.600 0.234 0.000 0.982 317 E CA 0.695 57.165 56.400 0.118 0.000 0.809 317 E CB -0.087 29.655 29.700 0.070 0.000 0.756 317 E HN 0.343 nan 8.360 nan 0.000 0.459 318 Q N 0.414 120.345 119.800 0.219 0.000 2.084 318 Q HA -0.164 4.178 4.340 0.002 0.000 0.202 318 Q C 1.704 178.047 176.000 0.572 0.000 0.978 318 Q CA 1.275 57.325 55.803 0.411 0.000 0.844 318 Q CB -0.313 28.663 28.738 0.397 0.000 0.898 318 Q HN 0.285 nan 8.270 nan 0.000 0.426 319 F N -0.697 119.424 119.950 0.286 0.000 2.186 319 F HA -0.177 4.351 4.527 0.002 0.000 0.299 319 F C 1.943 177.814 175.800 0.119 0.000 1.090 319 F CA 1.400 59.452 58.000 0.086 0.000 1.307 319 F CB -0.481 38.379 39.000 -0.233 0.000 1.019 319 F HN 0.257 nan 8.300 nan 0.000 0.489 320 Y N 0.949 121.287 120.300 0.064 0.000 2.165 320 Y HA -0.268 4.283 4.550 0.002 0.000 0.286 320 Y C 2.829 178.666 175.900 -0.105 0.000 1.155 320 Y CA 2.232 60.313 58.100 -0.031 0.000 1.164 320 Y CB -0.480 38.001 38.460 0.034 0.000 0.978 320 Y HN 0.033 nan 8.280 nan 0.000 0.513 321 R N -0.890 119.604 120.500 -0.010 0.000 2.081 321 R HA -0.254 4.087 4.340 0.002 0.000 0.235 321 R C 2.268 178.328 176.300 -0.402 0.000 1.131 321 R CA 1.798 57.846 56.100 -0.088 0.000 0.960 321 R CB -0.885 29.562 30.300 0.244 0.000 0.856 321 R HN 0.573 nan 8.270 nan 0.000 0.436 322 Y N 0.790 120.651 120.300 -0.733 0.000 2.165 322 Y HA -0.207 4.344 4.550 0.002 0.000 0.286 322 Y C 1.919 177.333 175.900 -0.810 0.000 1.155 322 Y CA 1.699 59.029 58.100 -1.284 0.000 1.164 322 Y CB -0.329 37.571 38.460 -0.934 0.000 0.978 322 Y HN -0.136 nan 8.280 nan 0.000 0.513 323 V N 0.687 120.124 119.914 -0.795 0.000 2.343 323 V HA -0.288 3.833 4.120 0.002 0.000 0.247 323 V C 2.350 178.083 176.094 -0.602 0.000 1.051 323 V CA 2.102 64.021 62.300 -0.635 0.000 1.036 323 V CB -0.641 30.885 31.823 -0.494 0.000 0.654 323 V HN 0.414 nan 8.190 nan 0.000 0.451 324 Q N -0.190 119.230 119.800 -0.633 0.000 2.167 324 Q HA -0.164 4.178 4.340 0.002 0.000 0.202 324 Q C 2.092 177.841 176.000 -0.419 0.000 0.970 324 Q CA 1.329 56.831 55.803 -0.503 0.000 0.855 324 Q CB -0.178 28.254 28.738 -0.510 0.000 0.911 324 Q HN 0.707 nan 8.270 nan 0.000 0.438 325 E N -0.174 119.738 120.200 -0.481 0.000 2.385 325 E HA 0.039 4.390 4.350 0.002 0.000 0.194 325 E C 0.963 177.270 176.600 -0.489 0.000 1.013 325 E CA 0.054 56.224 56.400 -0.383 0.000 0.866 325 E CB 0.345 29.887 29.700 -0.263 0.000 0.832 325 E HN 0.317 nan 8.360 nan 0.000 0.500 326 N N 0.513 118.760 118.700 -0.754 0.000 2.171 326 N HA 0.025 4.766 4.740 0.002 0.000 0.212 326 N C 1.400 176.250 175.510 -1.101 0.000 1.184 326 N CA -0.016 52.537 53.050 -0.828 0.000 0.888 326 N CB 0.571 38.447 38.487 -1.018 0.000 1.038 326 N HN 0.159 nan 8.380 nan 0.000 0.517 327 R N 1.187 121.097 120.500 -0.983 0.000 2.075 327 R HA 0.116 4.457 4.340 0.002 0.000 0.232 327 R C 2.059 178.024 176.300 -0.560 0.000 1.126 327 R CA 1.320 56.862 56.100 -0.930 0.000 0.963 327 R CB -0.542 29.495 30.300 -0.439 0.000 0.858 327 R HN -0.059 nan 8.270 nan 0.000 0.435 328 A N 2.672 125.256 122.820 -0.395 0.000 1.892 328 A HA -0.235 4.086 4.320 0.002 0.000 0.218 328 A C 1.648 179.098 177.584 -0.224 0.000 1.188 328 A CA 1.982 53.869 52.037 -0.249 0.000 0.631 328 A CB -0.645 18.238 19.000 -0.194 0.000 0.822 328 A HN 0.688 nan 8.150 nan 0.000 0.447 329 D N -2.119 118.125 120.400 -0.261 0.000 2.325 329 D HA 0.309 4.950 4.640 0.002 0.000 0.225 329 D C 0.989 177.183 176.300 -0.177 0.000 1.096 329 D CA 0.697 54.590 54.000 -0.178 0.000 0.844 329 D CB -0.725 39.995 40.800 -0.133 0.000 0.925 329 D HN 0.904 nan 8.370 nan 0.000 0.513 330 G N 0.461 109.096 108.800 -0.275 0.000 2.176 330 G HA2 -0.354 3.607 3.960 0.002 0.000 0.252 330 G HA3 -0.354 3.607 3.960 0.002 0.000 0.252 330 G C 0.012 174.899 174.900 -0.022 0.000 1.024 330 G CA -0.064 44.947 45.100 -0.148 0.000 0.755 330 G HN 0.296 nan 8.290 nan 0.000 0.507 331 Y N -2.447 117.804 120.300 -0.082 0.000 3.091 331 Y HA -0.243 4.308 4.550 0.002 0.000 0.189 331 Y C 1.782 177.702 175.900 0.033 0.000 1.520 331 Y CA 0.870 58.946 58.100 -0.039 0.000 1.121 331 Y CB -2.076 36.396 38.460 0.020 0.000 1.411 331 Y HN 0.470 nan 8.280 nan 0.000 0.459 332 Q N -0.695 119.151 119.800 0.076 0.000 2.226 332 Q HA -0.014 4.327 4.340 0.002 0.000 0.204 332 Q C 0.695 176.779 176.000 0.141 0.000 0.975 332 Q CA 1.540 57.397 55.803 0.090 0.000 0.866 332 Q CB 0.207 28.972 28.738 0.045 0.000 0.915 332 Q HN 0.548 nan 8.270 nan 0.000 0.440 333 T N 3.138 117.805 114.554 0.189 0.000 2.807 333 T HA 0.365 4.716 4.350 0.002 0.000 0.279 333 T C -2.469 172.457 174.700 0.376 0.000 0.993 333 T CA -1.370 60.880 62.100 0.250 0.000 0.970 333 T CB 2.460 71.485 68.868 0.261 0.000 0.950 333 T HN 0.016 nan 8.240 nan 0.000 0.441 334 P HA 0.012 nan 4.420 nan 0.000 0.274 334 P C 0.904 178.369 177.300 0.275 0.000 1.237 334 P CA -0.707 62.586 63.100 0.322 0.000 0.793 334 P CB 1.117 32.951 31.700 0.225 0.000 0.977 335 W N 2.939 124.136 121.300 -0.171 0.000 2.318 335 W HA -0.244 4.417 4.660 0.002 0.000 0.313 335 W C 1.737 178.251 176.519 -0.009 0.000 1.221 335 W CA 2.691 59.747 57.345 -0.483 0.000 1.266 335 W CB -1.109 28.093 29.460 -0.429 0.000 1.150 335 W HN 0.473 nan 8.180 nan 0.000 0.496 336 S N 0.728 116.402 115.700 -0.044 0.000 2.370 336 S HA -0.218 4.253 4.470 0.002 0.000 0.226 336 S C 1.827 176.368 174.600 -0.097 0.000 1.033 336 S CA 1.839 59.954 58.200 -0.142 0.000 1.011 336 S CB -1.033 62.192 63.200 0.042 0.000 0.852 336 S HN 0.137 nan 8.310 nan 0.000 0.457 337 V N 0.200 120.134 119.914 0.033 0.000 2.323 337 V HA -0.084 4.037 4.120 0.002 0.000 0.244 337 V C 2.181 178.336 176.094 0.102 0.000 1.041 337 V CA 1.745 64.086 62.300 0.069 0.000 1.025 337 V CB -1.128 30.771 31.823 0.127 0.000 0.656 337 V HN 0.737 nan 8.190 nan 0.000 0.451 338 W N 0.506 121.807 121.300 0.001 0.000 2.338 338 W HA -0.226 4.435 4.660 0.002 0.000 0.304 338 W C 2.141 178.665 176.519 0.008 0.000 1.212 338 W CA 1.821 59.216 57.345 0.083 0.000 1.264 338 W CB -0.259 29.304 29.460 0.173 0.000 1.142 338 W HN 0.219 nan 8.180 nan 0.000 0.512 339 L N 1.596 122.742 121.223 -0.128 0.000 2.131 339 L HA -0.143 4.198 4.340 0.002 0.000 0.210 339 L C 2.265 178.932 176.870 -0.338 0.000 1.092 339 L CA 2.003 56.586 54.840 -0.428 0.000 0.759 339 L CB -0.829 40.751 42.059 -0.798 0.000 0.903 339 L HN -0.080 nan 8.230 nan 0.000 0.435 340 K N -0.893 119.368 120.400 -0.231 0.000 2.097 340 K HA -0.060 4.261 4.320 0.002 0.000 0.205 340 K C 1.972 178.443 176.600 -0.215 0.000 1.050 340 K CA 1.439 57.618 56.287 -0.179 0.000 0.938 340 K CB -0.124 32.310 32.500 -0.111 0.000 0.718 340 K HN 0.551 nan 8.250 nan 0.000 0.442 341 S N -0.310 115.240 115.700 -0.251 0.000 2.558 341 S HA -0.010 4.461 4.470 0.002 0.000 0.217 341 S C 0.268 174.413 174.600 -0.758 0.000 0.975 341 S CA 0.099 58.061 58.200 -0.397 0.000 0.912 341 S CB -0.117 62.882 63.200 -0.334 0.000 0.776 341 S HN 0.289 nan 8.310 nan 0.000 0.526 342 H N 1.915 120.618 119.070 -0.611 0.000 2.616 342 H HA 0.414 4.971 4.556 0.002 0.000 0.229 342 H C -2.886 172.118 175.328 -0.541 0.000 1.418 342 H CA -1.791 53.830 56.048 -0.711 0.000 1.248 342 H CB 0.338 29.250 29.762 -1.417 0.000 1.822 342 H HN 0.312 nan 8.280 nan 0.000 0.522 343 P HA 0.065 nan 4.420 nan 0.000 0.266 343 P C 0.193 177.421 177.300 -0.120 0.000 1.195 343 P CA 0.030 63.020 63.100 -0.184 0.000 0.768 343 P CB 1.061 32.676 31.700 -0.143 0.000 0.838 344 A N 3.474 126.242 122.820 -0.086 0.000 2.351 344 A HA 0.281 4.602 4.320 0.002 0.000 0.257 344 A C 0.369 177.930 177.584 -0.038 0.000 1.087 344 A CA -0.283 51.730 52.037 -0.041 0.000 0.798 344 A CB 0.052 19.026 19.000 -0.043 0.000 1.033 344 A HN 0.593 nan 8.150 nan 0.000 0.488 345 K N 1.492 121.883 120.400 -0.015 0.000 2.182 345 K HA 0.603 4.924 4.320 0.002 0.000 0.262 345 K C 0.231 176.836 176.600 0.008 0.000 0.957 345 K CA -0.418 55.867 56.287 -0.003 0.000 0.842 345 K CB 1.423 33.924 32.500 0.002 0.000 1.099 345 K HN 0.875 nan 8.250 nan 0.000 0.438 346 A N 0.000 122.839 122.820 0.031 0.000 2.254 346 A HA 0.000 4.321 4.320 0.002 0.000 0.244 346 A CA 0.000 52.069 52.037 0.053 0.000 0.836 346 A CB 0.000 19.061 19.000 0.102 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486