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 3d1o_1_A 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 AGVGRTTAFM 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 0.000 174.699 174.700 -0.002 0.000 1.109 34 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 34 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 35 V N 3.649 123.563 119.914 -0.000 0.000 2.394 35 V HA 0.308 4.422 4.120 -0.011 0.000 0.282 35 V C 1.501 177.604 176.094 0.015 0.000 1.031 35 V CA -0.235 62.071 62.300 0.009 0.000 0.881 35 V CB 1.478 33.308 31.823 0.012 0.000 0.982 35 V HN 1.081 nan 8.190 nan 0.000 0.451 36 T N 2.691 117.257 114.554 0.020 0.000 2.770 36 T HA 0.004 4.347 4.350 -0.011 0.000 0.263 36 T C 0.477 175.202 174.700 0.041 0.000 1.039 36 T CA 1.065 63.180 62.100 0.025 0.000 1.142 36 T CB 0.040 68.921 68.868 0.021 0.000 0.868 36 T HN 0.630 nan 8.240 nan 0.000 0.435 37 E N 1.490 121.728 120.200 0.063 0.000 2.241 37 E HA 0.346 4.689 4.350 -0.011 0.000 0.263 37 E C -2.613 174.068 176.600 0.135 0.000 0.882 37 E CA -2.139 54.322 56.400 0.102 0.000 0.769 37 E CB 2.073 31.859 29.700 0.143 0.000 1.185 37 E HN 0.228 nan 8.360 nan 0.000 0.415 38 P HA 0.183 nan 4.420 nan 0.000 0.276 38 P C 0.139 177.485 177.300 0.076 0.000 1.252 38 P CA -0.533 62.611 63.100 0.074 0.000 0.802 38 P CB 0.843 32.550 31.700 0.013 0.000 1.035 39 V N 0.961 120.887 119.914 0.019 0.000 2.720 39 V HA 0.212 4.325 4.120 -0.011 0.000 0.307 39 V C 1.850 177.817 176.094 -0.211 0.000 1.071 39 V CA 1.925 64.106 62.300 -0.197 0.000 1.199 39 V CB -0.507 31.231 31.823 -0.142 0.000 0.900 39 V HN 1.135 nan 8.190 nan 0.000 0.494 40 G N 3.917 112.508 108.800 -0.349 0.000 2.234 40 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.235 40 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.235 40 G C 0.643 175.599 174.900 0.093 0.000 0.997 40 G CA 0.270 45.336 45.100 -0.057 0.000 0.623 40 G HN 0.794 nan 8.290 nan 0.000 0.514 41 S N 0.416 116.143 115.700 0.046 0.000 2.741 41 S HA 0.406 4.869 4.470 -0.011 0.000 0.247 41 S C 1.299 176.044 174.600 0.242 0.000 1.050 41 S CA -0.248 58.032 58.200 0.133 0.000 1.025 41 S CB 0.058 63.320 63.200 0.104 0.000 0.897 41 S HN 0.368 nan 8.310 nan 0.000 0.508 42 Y N 2.204 122.598 120.300 0.157 0.000 2.114 42 Y HA -0.227 4.316 4.550 -0.012 0.000 0.282 42 Y C 2.656 178.687 175.900 0.218 0.000 1.165 42 Y CA 0.546 58.746 58.100 0.167 0.000 1.148 42 Y CB -1.285 37.263 38.460 0.146 0.000 0.972 42 Y HN 0.442 nan 8.280 nan 0.000 0.504 43 A N 0.253 123.325 122.820 0.419 0.000 2.032 43 A HA -0.243 4.070 4.320 -0.011 0.000 0.221 43 A C 2.334 179.897 177.584 -0.035 0.000 1.165 43 A CA 1.546 53.636 52.037 0.089 0.000 0.645 43 A CB -0.692 18.166 19.000 -0.237 0.000 0.807 43 A HN 0.454 nan 8.150 nan 0.000 0.453 44 R N -0.665 119.855 120.500 0.033 0.000 2.200 44 R HA -0.105 4.228 4.340 -0.011 0.000 0.234 44 R C 2.144 178.463 176.300 0.031 0.000 1.127 44 R CA 0.988 57.093 56.100 0.008 0.000 0.989 44 R CB -0.377 29.947 30.300 0.039 0.000 0.869 44 R HN 0.537 nan 8.270 nan 0.000 0.459 45 A N 0.936 123.802 122.820 0.077 0.000 2.119 45 A HA -0.029 4.284 4.320 -0.011 0.000 0.216 45 A C 0.502 178.143 177.584 0.095 0.000 1.152 45 A CA 0.443 52.529 52.037 0.080 0.000 0.708 45 A CB 0.105 19.156 19.000 0.085 0.000 0.805 45 A HN 0.113 nan 8.150 nan 0.000 0.460 46 E N 0.589 120.842 120.200 0.087 0.000 2.373 46 E HA 0.204 4.547 4.350 -0.011 0.000 0.263 46 E C -0.512 176.174 176.600 0.143 0.000 1.073 46 E CA -0.260 56.230 56.400 0.150 0.000 0.894 46 E CB 0.564 30.310 29.700 0.077 0.000 1.008 46 E HN 0.314 nan 8.360 nan 0.000 0.420 47 R N 2.832 123.499 120.500 0.278 0.000 2.196 47 R HA 0.157 4.490 4.340 -0.011 0.000 0.340 47 R C -1.761 174.736 176.300 0.328 0.000 1.043 47 R CA -1.668 54.566 56.100 0.223 0.000 0.883 47 R CB 0.477 30.873 30.300 0.160 0.000 1.078 47 R HN 0.232 nan 8.270 nan 0.000 0.462 48 P HA -0.269 nan 4.420 nan 0.000 0.216 48 P C 1.213 178.658 177.300 0.241 0.000 1.150 48 P CA 1.217 64.443 63.100 0.211 0.000 0.843 48 P CB 0.200 31.950 31.700 0.083 0.000 0.787 49 Q N -0.728 119.157 119.800 0.142 0.000 2.368 49 Q HA -0.171 4.162 4.340 -0.011 0.000 0.210 49 Q C 0.432 176.441 176.000 0.015 0.000 0.982 49 Q CA 1.470 57.319 55.803 0.076 0.000 0.884 49 Q CB -0.968 27.793 28.738 0.039 0.000 0.933 49 Q HN 0.299 nan 8.270 nan 0.000 0.460 50 D N -0.347 120.034 120.400 -0.031 0.000 2.339 50 D HA 0.111 4.744 4.640 -0.011 0.000 0.217 50 D C -0.322 175.575 176.300 -0.671 0.000 1.050 50 D CA 0.169 53.931 54.000 -0.397 0.000 0.856 50 D CB 0.068 40.489 40.800 -0.630 0.000 0.922 50 D HN 0.273 nan 8.370 nan 0.000 0.518 51 F N 0.844 120.806 119.950 0.020 0.000 2.810 51 F HA 0.183 4.703 4.527 -0.011 0.000 0.353 51 F C 0.605 176.400 175.800 -0.007 0.000 1.227 51 F CA -0.733 57.267 58.000 -0.000 0.000 1.210 51 F CB 0.359 39.406 39.000 0.078 0.000 1.039 51 F HN -0.359 nan 8.300 nan 0.000 0.509 52 E N 1.246 121.520 120.200 0.124 0.000 2.415 52 E HA 0.184 4.527 4.350 -0.011 0.000 0.262 52 E C 0.778 177.393 176.600 0.025 0.000 1.038 52 E CA -0.010 56.449 56.400 0.099 0.000 0.921 52 E CB 1.083 30.845 29.700 0.103 0.000 0.950 52 E HN 0.384 nan 8.360 nan 0.000 0.438 53 G N 1.165 109.905 108.800 -0.100 0.000 2.491 53 G HA2 0.187 4.140 3.960 -0.011 0.000 0.238 53 G HA3 0.187 4.140 3.960 -0.011 0.000 0.238 53 G C 0.028 174.519 174.900 -0.682 0.000 1.277 53 G CA -0.207 44.456 45.100 -0.728 0.000 0.851 53 G HN 0.585 nan 8.290 nan 0.000 0.573 54 F N -0.480 118.801 119.950 -1.114 0.000 2.975 54 F HA 0.558 5.078 4.527 -0.012 0.000 0.366 54 F C -0.419 174.917 175.800 -0.773 0.000 1.071 54 F CA -0.707 56.879 58.000 -0.691 0.000 1.102 54 F CB 0.117 38.954 39.000 -0.271 0.000 1.176 54 F HN 0.586 nan 8.300 nan 0.000 0.545 55 V N 0.117 119.126 119.914 -1.509 0.000 3.077 55 V HA 0.360 4.473 4.120 -0.011 0.000 0.299 55 V C -1.916 173.875 176.094 -0.505 0.000 1.276 55 V CA -1.127 60.783 62.300 -0.650 0.000 0.993 55 V CB 1.859 33.526 31.823 -0.259 0.000 1.076 55 V HN 0.277 nan 8.190 nan 0.000 0.434 56 W N 5.720 127.044 121.300 0.041 0.000 2.507 56 W HA 0.484 5.136 4.660 -0.013 0.000 0.334 56 W C 0.823 177.276 176.519 -0.109 0.000 1.165 56 W CA -0.188 57.213 57.345 0.094 0.000 1.460 56 W CB 0.461 30.002 29.460 0.135 0.000 1.404 56 W HN 0.514 nan 8.180 nan 0.000 0.435 57 R N 3.753 124.312 120.500 0.099 0.000 2.438 57 R HA 0.220 4.553 4.340 -0.011 0.000 0.287 57 R C -0.320 175.970 176.300 -0.016 0.000 1.077 57 R CA -0.888 55.175 56.100 -0.061 0.000 1.034 57 R CB 0.633 30.835 30.300 -0.163 0.000 0.993 57 R HN 0.452 nan 8.270 nan 0.000 0.459 58 L N 4.985 126.163 121.223 -0.075 0.000 2.433 58 L HA 0.073 4.406 4.340 -0.011 0.000 0.275 58 L C 0.188 177.020 176.870 -0.064 0.000 1.128 58 L CA 0.620 55.421 54.840 -0.064 0.000 0.875 58 L CB 0.853 42.871 42.059 -0.070 0.000 1.171 58 L HN 0.733 nan 8.230 nan 0.000 0.463 59 D N 2.984 123.346 120.400 -0.064 0.000 2.249 59 D HA 0.018 4.651 4.640 -0.011 0.000 0.205 59 D C 0.185 176.453 176.300 -0.053 0.000 0.962 59 D CA 0.871 54.827 54.000 -0.073 0.000 0.860 59 D CB 0.198 40.928 40.800 -0.118 0.000 0.955 59 D HN 0.542 nan 8.370 nan 0.000 0.505 60 N N 0.432 119.112 118.700 -0.033 0.000 2.452 60 N HA -0.030 4.703 4.740 -0.011 0.000 0.277 60 N C -0.866 174.650 175.510 0.011 0.000 1.078 60 N CA -0.208 52.843 53.050 0.001 0.000 0.947 60 N CB 1.971 40.476 38.487 0.029 0.000 1.655 60 N HN -0.263 nan 8.380 nan 0.000 0.490 61 D N 1.640 122.047 120.400 0.013 0.000 2.363 61 D HA 0.122 4.755 4.640 -0.011 0.000 0.226 61 D C 1.197 177.510 176.300 0.023 0.000 1.020 61 D CA 0.926 54.933 54.000 0.012 0.000 0.892 61 D CB -0.320 40.486 40.800 0.009 0.000 0.900 61 D HN 0.851 nan 8.370 nan 0.000 0.531 62 G N 0.435 109.257 108.800 0.036 0.000 2.168 62 G HA2 -0.418 3.535 3.960 -0.011 0.000 0.257 62 G HA3 -0.418 3.535 3.960 -0.011 0.000 0.257 62 G C 0.979 175.895 174.900 0.026 0.000 0.997 62 G CA 0.679 45.803 45.100 0.040 0.000 0.708 62 G HN 0.468 nan 8.290 nan 0.000 0.520 63 K N -0.320 120.094 120.400 0.023 0.000 2.186 63 K HA 0.083 4.396 4.320 -0.011 0.000 0.202 63 K C 1.128 177.737 176.600 0.014 0.000 1.052 63 K CA 0.719 57.016 56.287 0.016 0.000 0.965 63 K CB 0.088 32.597 32.500 0.016 0.000 0.746 63 K HN 0.530 nan 8.250 nan 0.000 0.457 64 E N -0.067 120.145 120.200 0.019 0.000 2.280 64 E HA 0.161 4.504 4.350 -0.011 0.000 0.264 64 E C 0.640 177.240 176.600 -0.000 0.000 1.064 64 E CA -0.089 56.319 56.400 0.014 0.000 0.900 64 E CB 1.342 31.057 29.700 0.026 0.000 1.123 64 E HN 0.053 nan 8.360 nan 0.000 0.418 65 A N 1.952 124.761 122.820 -0.018 0.000 1.969 65 A HA -0.007 4.306 4.320 -0.011 0.000 0.218 65 A C 0.955 178.492 177.584 -0.077 0.000 1.169 65 A CA 1.060 53.068 52.037 -0.048 0.000 0.635 65 A CB -0.048 18.916 19.000 -0.060 0.000 0.810 65 A HN 0.447 nan 8.150 nan 0.000 0.445 66 L N -0.810 120.374 121.223 -0.064 0.000 2.309 66 L HA 0.411 4.744 4.340 -0.011 0.000 0.261 66 L C -2.424 174.460 176.870 0.023 0.000 1.021 66 L CA -2.663 52.118 54.840 -0.100 0.000 0.823 66 L CB 2.241 44.176 42.059 -0.207 0.000 1.366 66 L HN -0.045 nan 8.230 nan 0.000 0.423 67 P HA 0.147 nan 4.420 nan 0.000 0.273 67 P C -1.001 176.428 177.300 0.215 0.000 1.250 67 P CA -0.559 62.663 63.100 0.203 0.000 0.793 67 P CB 0.562 32.480 31.700 0.363 0.000 1.011 68 R N 0.899 121.517 120.500 0.198 0.000 2.679 68 R HA 0.138 4.471 4.340 -0.011 0.000 0.269 68 R C 0.888 177.332 176.300 0.239 0.000 1.076 68 R CA -0.246 55.965 56.100 0.186 0.000 1.160 68 R CB -0.961 29.420 30.300 0.136 0.000 1.054 68 R HN 0.576 nan 8.270 nan 0.000 0.507 69 N N 0.171 118.998 118.700 0.212 0.000 2.714 69 N HA -0.260 4.473 4.740 -0.011 0.000 0.250 69 N C -0.507 175.156 175.510 0.255 0.000 1.117 69 N CA 0.667 53.838 53.050 0.203 0.000 0.719 69 N CB -1.304 37.288 38.487 0.175 0.000 1.081 69 N HN 0.463 nan 8.380 nan 0.000 0.557 70 F N 2.396 122.450 119.950 0.173 0.000 2.543 70 F HA 0.168 4.687 4.527 -0.013 0.000 0.375 70 F C 1.090 177.007 175.800 0.194 0.000 1.075 70 F CA -0.058 58.072 58.000 0.215 0.000 1.225 70 F CB 0.485 39.593 39.000 0.179 0.000 1.099 70 F HN 0.105 nan 8.300 nan 0.000 0.561 71 R N 3.218 123.398 120.500 -0.533 0.000 2.680 71 R HA 0.640 4.973 4.340 -0.011 0.000 0.269 71 R C -1.543 174.556 176.300 -0.335 0.000 1.026 71 R CA -0.804 55.097 56.100 -0.330 0.000 0.889 71 R CB 1.450 31.706 30.300 -0.073 0.000 1.241 71 R HN 0.627 nan 8.270 nan 0.000 0.463 72 T N -2.135 112.357 114.554 -0.103 0.000 2.916 72 T HA 0.260 4.603 4.350 -0.011 0.000 0.292 72 T C 0.897 175.673 174.700 0.128 0.000 1.064 72 T CA -0.310 61.866 62.100 0.127 0.000 1.011 72 T CB 1.787 70.867 68.868 0.353 0.000 1.152 72 T HN 0.644 nan 8.240 nan 0.000 0.510 73 S N 0.310 116.087 115.700 0.127 0.000 2.555 73 S HA 0.119 4.582 4.470 -0.011 0.000 0.230 73 S C 1.862 176.522 174.600 0.100 0.000 0.978 73 S CA 0.264 58.502 58.200 0.063 0.000 0.934 73 S CB -0.619 62.566 63.200 -0.025 0.000 0.766 73 S HN 1.049 nan 8.310 nan 0.000 0.533 74 A N 1.017 123.946 122.820 0.182 0.000 2.275 74 A HA 0.237 4.550 4.320 -0.011 0.000 0.212 74 A C 0.152 177.809 177.584 0.122 0.000 1.201 74 A CA -0.222 51.916 52.037 0.169 0.000 0.843 74 A CB -0.096 19.049 19.000 0.241 0.000 0.873 74 A HN 0.392 nan 8.150 nan 0.000 0.492 75 D N 0.825 121.288 120.400 0.106 0.000 2.362 75 D HA 0.449 5.082 4.640 -0.011 0.000 0.242 75 D C 0.526 176.860 176.300 0.056 0.000 1.132 75 D CA 0.419 54.467 54.000 0.079 0.000 0.907 75 D CB 0.933 41.772 40.800 0.065 0.000 1.195 75 D HN 0.290 nan 8.370 nan 0.000 0.429 76 A N 1.570 124.419 122.820 0.048 0.000 2.445 76 A HA 0.291 4.604 4.320 -0.011 0.000 0.242 76 A C 0.298 177.896 177.584 0.023 0.000 1.075 76 A CA -0.324 51.733 52.037 0.033 0.000 0.777 76 A CB 0.017 19.035 19.000 0.030 0.000 1.013 76 A HN 0.539 nan 8.150 nan 0.000 0.493 77 L N 1.795 123.028 121.223 0.017 0.000 2.395 77 L HA 0.425 4.758 4.340 -0.011 0.000 0.269 77 L C 0.846 177.716 176.870 0.000 0.000 1.133 77 L CA -0.171 54.674 54.840 0.009 0.000 0.812 77 L CB 0.469 42.540 42.059 0.021 0.000 1.125 77 L HN 0.801 nan 8.230 nan 0.000 0.452 78 R N 1.000 121.487 120.500 -0.021 0.000 2.923 78 R HA 0.691 5.024 4.340 -0.011 0.000 0.252 78 R C -0.569 175.718 176.300 -0.020 0.000 1.130 78 R CA -1.050 55.038 56.100 -0.021 0.000 1.043 78 R CB 1.426 31.707 30.300 -0.031 0.000 1.205 78 R HN 0.702 nan 8.270 nan 0.000 0.495 79 A N 2.588 125.405 122.820 -0.005 0.000 2.531 79 A HA 0.203 4.516 4.320 -0.011 0.000 0.236 79 A C -1.856 175.731 177.584 0.005 0.000 1.062 79 A CA -0.729 51.316 52.037 0.014 0.000 0.760 79 A CB -0.538 18.471 19.000 0.015 0.000 0.995 79 A HN 0.412 nan 8.150 nan 0.000 0.501 80 P HA 0.161 nan 4.420 nan 0.000 0.274 80 P C -0.527 176.877 177.300 0.172 0.000 1.231 80 P CA -0.244 62.937 63.100 0.135 0.000 0.790 80 P CB 0.562 32.304 31.700 0.069 0.000 0.951 81 E N 1.467 121.903 120.200 0.394 0.000 2.360 81 E HA -0.009 4.334 4.350 -0.011 0.000 0.269 81 E C 1.217 177.832 176.600 0.025 0.000 1.022 81 E CA -0.474 56.033 56.400 0.179 0.000 0.887 81 E CB 0.517 30.352 29.700 0.225 0.000 0.990 81 E HN 0.263 nan 8.360 nan 0.000 0.426 82 K N 3.116 123.483 120.400 -0.056 0.000 2.103 82 K HA -0.218 4.095 4.320 -0.011 0.000 0.207 82 K C 1.755 178.260 176.600 -0.158 0.000 1.048 82 K CA 1.488 57.702 56.287 -0.123 0.000 0.930 82 K CB -0.295 32.130 32.500 -0.126 0.000 0.716 82 K HN 0.523 nan 8.250 nan 0.000 0.444 83 K N -0.157 120.105 120.400 -0.230 0.000 2.281 83 K HA -0.102 4.211 4.320 -0.011 0.000 0.203 83 K C 1.643 178.077 176.600 -0.276 0.000 1.046 83 K CA 1.307 57.427 56.287 -0.279 0.000 0.938 83 K CB -0.369 31.813 32.500 -0.530 0.000 0.737 83 K HN 0.091 nan 8.250 nan 0.000 0.458 84 F N 0.607 120.472 119.950 -0.142 0.000 2.765 84 F HA 0.124 4.641 4.527 -0.016 0.000 0.302 84 F C -0.189 175.590 175.800 -0.036 0.000 1.111 84 F CA -0.374 57.464 58.000 -0.270 0.000 1.359 84 F CB -0.235 38.314 39.000 -0.751 0.000 1.097 84 F HN 0.072 nan 8.300 nan 0.000 0.577 85 H N 0.438 119.468 119.070 -0.066 0.000 2.604 85 H HA -0.158 4.393 4.556 -0.009 0.000 0.321 85 H C -0.269 175.009 175.328 -0.083 0.000 1.132 85 H CA -0.181 55.839 56.048 -0.047 0.000 1.129 85 H CB -1.999 27.762 29.762 -0.002 0.000 1.526 85 H HN 0.222 nan 8.280 nan 0.000 0.415 86 L N -0.467 120.715 121.223 -0.068 0.000 2.376 86 L HA 0.343 4.676 4.340 -0.011 0.000 0.267 86 L C 0.977 177.872 176.870 0.041 0.000 1.035 86 L CA -0.970 53.796 54.840 -0.123 0.000 0.800 86 L CB 0.657 42.428 42.059 -0.480 0.000 1.290 86 L HN 0.144 nan 8.230 nan 0.000 0.462 87 D N 0.332 120.846 120.400 0.190 0.000 2.374 87 D HA 0.233 4.867 4.640 -0.011 0.000 0.240 87 D C 0.613 177.055 176.300 0.236 0.000 1.229 87 D CA -0.107 54.007 54.000 0.189 0.000 0.895 87 D CB 1.695 42.599 40.800 0.173 0.000 1.046 87 D HN 0.564 nan 8.370 nan 0.000 0.498 88 A N 3.670 126.570 122.820 0.134 0.000 2.121 88 A HA 0.040 4.353 4.320 -0.011 0.000 0.218 88 A C 1.955 179.605 177.584 0.111 0.000 1.154 88 A CA 1.387 53.493 52.037 0.115 0.000 0.679 88 A CB -0.164 18.869 19.000 0.056 0.000 0.795 88 A HN 0.596 nan 8.150 nan 0.000 0.458 89 A N -1.794 121.092 122.820 0.110 0.000 2.072 89 A HA 0.202 4.515 4.320 -0.011 0.000 0.216 89 A C 0.864 178.502 177.584 0.091 0.000 1.156 89 A CA 0.019 52.104 52.037 0.080 0.000 0.701 89 A CB -0.417 18.623 19.000 0.065 0.000 0.816 89 A HN 0.494 nan 8.150 nan 0.000 0.458 90 Y N 0.520 120.820 120.300 0.001 0.000 2.511 90 Y HA 0.309 4.849 4.550 -0.017 0.000 0.332 90 Y C -0.180 175.687 175.900 -0.055 0.000 1.177 90 Y CA -0.114 57.941 58.100 -0.074 0.000 1.422 90 Y CB 0.660 38.988 38.460 -0.221 0.000 1.271 90 Y HN -0.070 nan 8.280 nan 0.000 0.550 91 V N 9.309 128.785 119.914 -0.731 0.000 2.275 91 V HA 0.278 4.391 4.120 -0.011 0.000 0.272 91 V C -2.144 173.473 176.094 -0.796 0.000 1.028 91 V CA -1.897 60.080 62.300 -0.538 0.000 0.810 91 V CB 0.615 32.253 31.823 -0.308 0.000 1.043 91 V HN 0.719 nan 8.190 nan 0.000 0.453 92 P HA 0.125 nan 4.420 nan 0.000 0.268 92 P C 0.131 177.337 177.300 -0.155 0.000 1.205 92 P CA 0.209 63.143 63.100 -0.277 0.000 0.771 92 P CB 0.608 32.331 31.700 0.039 0.000 0.858 93 S N 2.260 117.909 115.700 -0.084 0.000 2.562 93 S HA 0.088 4.551 4.470 -0.011 0.000 0.281 93 S C 0.829 175.426 174.600 -0.005 0.000 1.333 93 S CA -0.220 57.955 58.200 -0.040 0.000 1.052 93 S CB 0.019 63.216 63.200 -0.005 0.000 0.884 93 S HN 0.303 nan 8.310 nan 0.000 0.506 94 R N 1.325 121.820 120.500 -0.007 0.000 2.393 94 R HA 0.132 4.465 4.340 -0.011 0.000 0.244 94 R C -0.209 176.097 176.300 0.009 0.000 0.920 94 R CA -0.228 55.877 56.100 0.008 0.000 1.076 94 R CB 0.150 30.453 30.300 0.006 0.000 1.119 94 R HN 0.675 nan 8.270 nan 0.000 0.524 95 E N 0.832 121.037 120.200 0.009 0.000 2.694 95 E HA -0.068 4.275 4.350 -0.011 0.000 0.250 95 E C 1.045 177.650 176.600 0.009 0.000 0.963 95 E CA 1.431 57.837 56.400 0.009 0.000 0.949 95 E CB 0.044 29.751 29.700 0.013 0.000 0.911 95 E HN 0.398 nan 8.360 nan 0.000 0.500 96 G N 4.322 113.120 108.800 -0.003 0.000 2.225 96 G HA2 -0.355 3.598 3.960 -0.011 0.000 0.254 96 G HA3 -0.355 3.598 3.960 -0.011 0.000 0.254 96 G C 1.014 175.891 174.900 -0.037 0.000 0.988 96 G CA 0.512 45.601 45.100 -0.018 0.000 0.625 96 G HN 0.536 nan 8.290 nan 0.000 0.527 97 M N 0.188 119.777 119.600 -0.018 0.000 2.175 97 M HA 0.022 4.495 4.480 -0.011 0.000 0.264 97 M C 1.923 178.202 176.300 -0.036 0.000 1.063 97 M CA 1.877 57.165 55.300 -0.020 0.000 1.119 97 M CB -0.338 32.269 32.600 0.011 0.000 1.377 97 M HN 0.090 nan 8.290 nan 0.000 0.415 98 D N 0.589 120.979 120.400 -0.017 0.000 2.218 98 D HA -0.061 4.572 4.640 -0.011 0.000 0.204 98 D C 1.604 177.853 176.300 -0.085 0.000 0.976 98 D CA 1.240 55.247 54.000 0.012 0.000 0.853 98 D CB 0.050 40.875 40.800 0.041 0.000 0.939 98 D HN 0.348 nan 8.370 nan 0.000 0.481 99 A N -0.046 122.646 122.820 -0.212 0.000 2.308 99 A HA 0.100 4.413 4.320 -0.011 0.000 0.217 99 A C 1.826 178.955 177.584 -0.759 0.000 1.216 99 A CA -0.170 51.562 52.037 -0.508 0.000 0.864 99 A CB -0.026 18.839 19.000 -0.226 0.000 0.902 99 A HN 0.123 nan 8.150 nan 0.000 0.499 100 L N 0.053 121.024 121.223 -0.420 0.000 2.012 100 L HA -0.115 4.218 4.340 -0.011 0.000 0.210 100 L C 0.680 177.339 176.870 -0.350 0.000 1.073 100 L CA 2.428 57.099 54.840 -0.281 0.000 0.748 100 L CB -1.075 40.900 42.059 -0.140 0.000 0.891 100 L HN 0.704 nan 8.230 nan 0.000 0.431 101 H N -0.968 117.846 119.070 -0.426 0.000 2.819 101 H HA -0.124 4.424 4.556 -0.012 0.000 0.323 101 H C -0.160 174.217 175.328 -1.585 0.000 1.243 101 H CA 0.412 55.814 56.048 -1.076 0.000 1.163 101 H CB -1.849 27.675 29.762 -0.398 0.000 1.493 101 H HN 0.546 nan 8.280 nan 0.000 0.434 102 I N -2.100 117.806 120.570 -1.107 0.000 2.969 102 I HA 0.825 4.989 4.170 -0.011 0.000 0.307 102 I C -0.179 175.892 176.117 -0.078 0.000 1.149 102 I CA -0.721 60.237 61.300 -0.570 0.000 1.008 102 I CB 2.737 40.746 38.000 0.014 0.000 1.232 102 I HN 0.143 nan 8.210 nan 0.000 0.435 103 S N 1.764 117.636 115.700 0.287 0.000 2.638 103 S HA 0.983 5.446 4.470 -0.011 0.000 0.274 103 S C -0.570 174.113 174.600 0.139 0.000 1.157 103 S CA -0.409 58.003 58.200 0.355 0.000 0.826 103 S CB 1.546 65.198 63.200 0.753 0.000 1.139 103 S HN 1.353 nan 8.310 nan 0.000 0.474 104 G N -0.336 108.472 108.800 0.013 0.000 2.690 104 G HA2 0.806 4.759 3.960 -0.011 0.000 0.291 104 G HA3 0.806 4.759 3.960 -0.011 0.000 0.291 104 G C -0.895 174.103 174.900 0.164 0.000 1.403 104 G CA -0.177 44.908 45.100 -0.025 0.000 0.864 104 G HN 1.875 nan 8.290 nan 0.000 0.480 105 S N -1.289 114.574 115.700 0.272 0.000 2.656 105 S HA 0.750 5.213 4.470 -0.011 0.000 0.265 105 S C -0.025 174.806 174.600 0.384 0.000 1.132 105 S CA 0.229 58.694 58.200 0.443 0.000 0.819 105 S CB 0.799 64.463 63.200 0.774 0.000 1.119 105 S HN 2.068 nan 8.310 nan 0.000 0.476 106 S N 1.346 117.243 115.700 0.329 0.000 2.652 106 S HA 0.809 5.272 4.470 -0.011 0.000 0.267 106 S C 0.871 175.556 174.600 0.142 0.000 1.201 106 S CA -0.308 58.020 58.200 0.213 0.000 0.996 106 S CB -0.026 63.265 63.200 0.151 0.000 1.054 106 S HN 1.945 nan 8.310 nan 0.000 0.561 107 A N 0.120 122.903 122.820 -0.062 0.000 2.409 107 A HA 0.598 4.911 4.320 -0.011 0.000 0.246 107 A C -0.143 177.224 177.584 -0.361 0.000 1.099 107 A CA -0.302 51.444 52.037 -0.485 0.000 0.789 107 A CB -0.736 18.062 19.000 -0.336 0.000 1.053 107 A HN 1.186 nan 8.150 nan 0.000 0.503 108 F N -2.589 117.378 119.950 0.027 0.000 2.711 108 F HA 0.648 5.167 4.527 -0.013 0.000 0.313 108 F C 0.192 176.080 175.800 0.147 0.000 1.141 108 F CA -0.574 57.460 58.000 0.057 0.000 0.941 108 F CB 0.646 39.654 39.000 0.013 0.000 1.349 108 F HN 0.682 nan 8.300 nan 0.000 0.464 109 T N -2.500 112.283 114.554 0.381 0.000 2.847 109 T HA 0.435 4.778 4.350 -0.011 0.000 0.279 109 T C -2.289 172.569 174.700 0.263 0.000 0.984 109 T CA -1.782 60.514 62.100 0.327 0.000 0.988 109 T CB 1.529 70.493 68.868 0.161 0.000 1.040 109 T HN 0.401 nan 8.240 nan 0.000 0.528 110 P HA -0.026 nan 4.420 nan 0.000 0.216 110 P C 1.662 178.911 177.300 -0.085 0.000 1.150 110 P CA 1.455 64.495 63.100 -0.101 0.000 0.837 110 P CB -0.295 31.284 31.700 -0.201 0.000 0.786 111 A N -0.391 122.402 122.820 -0.045 0.000 1.902 111 A HA -0.274 4.039 4.320 -0.011 0.000 0.217 111 A C 2.254 179.785 177.584 -0.087 0.000 1.181 111 A CA 1.692 53.690 52.037 -0.065 0.000 0.623 111 A CB -1.380 17.597 19.000 -0.039 0.000 0.818 111 A HN 0.182 nan 8.150 nan 0.000 0.443 112 Q N -1.222 118.550 119.800 -0.045 0.000 2.124 112 Q HA -0.148 4.185 4.340 -0.011 0.000 0.202 112 Q C 2.050 177.919 176.000 -0.220 0.000 0.977 112 Q CA 1.418 57.175 55.803 -0.077 0.000 0.850 112 Q CB -0.296 28.471 28.738 0.049 0.000 0.901 112 Q HN 0.581 nan 8.270 nan 0.000 0.429 113 L N 1.169 122.207 121.223 -0.309 0.000 2.083 113 L HA -0.189 4.144 4.340 -0.011 0.000 0.209 113 L C 1.765 178.400 176.870 -0.391 0.000 1.083 113 L CA 1.817 56.302 54.840 -0.591 0.000 0.752 113 L CB -0.182 41.422 42.059 -0.760 0.000 0.899 113 L HN 0.007 nan 8.230 nan 0.000 0.433 114 K N -0.623 119.617 120.400 -0.268 0.000 2.097 114 K HA -0.139 4.174 4.320 -0.011 0.000 0.206 114 K C 1.825 178.294 176.600 -0.219 0.000 1.049 114 K CA 1.374 57.533 56.287 -0.214 0.000 0.933 114 K CB -0.293 32.112 32.500 -0.159 0.000 0.717 114 K HN 0.393 nan 8.250 nan 0.000 0.442 115 N N 0.683 119.247 118.700 -0.226 0.000 2.188 115 N HA -0.114 4.619 4.740 -0.011 0.000 0.184 115 N C 1.870 177.189 175.510 -0.319 0.000 1.018 115 N CA 0.817 53.725 53.050 -0.236 0.000 0.858 115 N CB -0.339 38.018 38.487 -0.217 0.000 0.989 115 N HN -0.052 nan 8.380 nan 0.000 0.426 116 V N 1.614 121.287 119.914 -0.401 0.000 2.295 116 V HA -0.186 3.927 4.120 -0.011 0.000 0.246 116 V C 2.426 178.312 176.094 -0.347 0.000 1.049 116 V CA 1.833 63.840 62.300 -0.488 0.000 1.024 116 V CB -0.971 30.515 31.823 -0.562 0.000 0.648 116 V HN 0.289 nan 8.190 nan 0.000 0.447 117 A N -0.148 122.487 122.820 -0.309 0.000 1.940 117 A HA -0.140 4.174 4.320 -0.011 0.000 0.219 117 A C 2.391 179.846 177.584 -0.215 0.000 1.176 117 A CA 2.176 54.067 52.037 -0.242 0.000 0.631 117 A CB -0.733 18.144 19.000 -0.206 0.000 0.814 117 A HN 0.583 nan 8.150 nan 0.000 0.446 118 A N -0.398 122.301 122.820 -0.202 0.000 1.898 118 A HA -0.121 4.192 4.320 -0.011 0.000 0.216 118 A C 2.119 179.601 177.584 -0.170 0.000 1.181 118 A CA 1.743 53.680 52.037 -0.167 0.000 0.620 118 A CB -0.386 18.527 19.000 -0.146 0.000 0.819 118 A HN 0.524 nan 8.150 nan 0.000 0.442 119 K N -0.402 119.884 120.400 -0.191 0.000 2.057 119 K HA -0.006 4.307 4.320 -0.011 0.000 0.207 119 K C 1.820 178.302 176.600 -0.196 0.000 1.049 119 K CA 1.317 57.508 56.287 -0.159 0.000 0.931 119 K CB -0.327 32.080 32.500 -0.155 0.000 0.714 119 K HN 0.465 nan 8.250 nan 0.000 0.440 120 L N 0.299 121.355 121.223 -0.278 0.000 2.093 120 L HA -0.110 4.223 4.340 -0.011 0.000 0.208 120 L C 2.445 179.054 176.870 -0.435 0.000 1.085 120 L CA 0.703 55.233 54.840 -0.516 0.000 0.755 120 L CB -0.276 41.403 42.059 -0.633 0.000 0.904 120 L HN 0.070 nan 8.230 nan 0.000 0.435 121 R N 1.095 121.431 120.500 -0.274 0.000 2.193 121 R HA -0.159 4.174 4.340 -0.011 0.000 0.229 121 R C 1.780 177.985 176.300 -0.158 0.000 1.110 121 R CA 1.305 57.289 56.100 -0.193 0.000 0.988 121 R CB -0.342 29.872 30.300 -0.144 0.000 0.871 121 R HN 0.424 nan 8.270 nan 0.000 0.458 122 E N -0.354 119.751 120.200 -0.158 0.000 2.427 122 E HA -0.070 4.273 4.350 -0.011 0.000 0.196 122 E C 0.967 177.507 176.600 -0.100 0.000 1.028 122 E CA 0.665 57.001 56.400 -0.106 0.000 0.864 122 E CB 0.193 29.844 29.700 -0.082 0.000 0.813 122 E HN 0.347 nan 8.360 nan 0.000 0.514 123 K N -0.072 120.226 120.400 -0.170 0.000 2.355 123 K HA 0.114 4.428 4.320 -0.011 0.000 0.198 123 K C 0.404 176.957 176.600 -0.078 0.000 1.039 123 K CA 0.194 56.412 56.287 -0.115 0.000 1.075 123 K CB 1.288 33.660 32.500 -0.213 0.000 0.870 123 K HN -0.131 nan 8.250 nan 0.000 0.540 124 T N -1.715 112.767 114.554 -0.120 0.000 2.802 124 T HA 0.498 4.841 4.350 -0.011 0.000 0.311 124 T C -1.308 173.356 174.700 -0.060 0.000 1.405 124 T CA -0.438 61.618 62.100 -0.074 0.000 1.016 124 T CB 1.831 70.684 68.868 -0.026 0.000 1.352 124 T HN -0.060 nan 8.240 nan 0.000 0.498 125 A N 1.148 123.948 122.820 -0.034 0.000 2.508 125 A HA 0.688 5.001 4.320 -0.011 0.000 0.257 125 A C 0.970 178.549 177.584 -0.009 0.000 1.226 125 A CA 0.458 52.480 52.037 -0.024 0.000 0.947 125 A CB -0.184 18.807 19.000 -0.015 0.000 1.079 125 A HN 0.991 nan 8.150 nan 0.000 0.531 126 G N 0.617 109.422 108.800 0.009 0.000 2.535 126 G HA2 0.535 4.488 3.960 -0.011 0.000 0.303 126 G HA3 0.535 4.488 3.960 -0.011 0.000 0.303 126 G C -2.667 172.262 174.900 0.047 0.000 1.237 126 G CA -1.585 43.538 45.100 0.038 0.000 0.986 126 G HN 0.122 nan 8.290 nan 0.000 0.494 127 P HA 0.272 nan 4.420 nan 0.000 0.275 127 P C -0.635 176.716 177.300 0.085 0.000 1.228 127 P CA 0.020 63.120 63.100 -0.000 0.000 0.786 127 P CB 1.378 33.038 31.700 -0.067 0.000 0.927 128 I N 3.259 123.832 120.570 0.005 0.000 2.330 128 I HA 0.251 4.414 4.170 -0.011 0.000 0.289 128 I C -0.192 175.980 176.117 0.091 0.000 1.001 128 I CA -0.823 60.559 61.300 0.136 0.000 1.193 128 I CB 0.576 38.593 38.000 0.029 0.000 1.345 128 I HN 0.263 nan 8.210 nan 0.000 0.461 129 Y N 3.524 123.960 120.300 0.226 0.000 2.330 129 Y HA 0.215 4.758 4.550 -0.012 0.000 0.336 129 Y C 0.299 176.336 175.900 0.229 0.000 1.036 129 Y CA -0.756 57.476 58.100 0.220 0.000 1.125 129 Y CB 1.026 39.635 38.460 0.249 0.000 1.194 129 Y HN 0.458 nan 8.280 nan 0.000 0.469 130 D N 3.026 123.649 120.400 0.372 0.000 2.393 130 D HA 0.203 4.836 4.640 -0.011 0.000 0.232 130 D C -1.070 175.389 176.300 0.265 0.000 1.192 130 D CA -0.125 54.114 54.000 0.398 0.000 0.882 130 D CB 0.520 41.598 40.800 0.463 0.000 1.038 130 D HN 0.224 nan 8.370 nan 0.000 0.499 131 V N 4.617 124.614 119.914 0.139 0.000 2.322 131 V HA 0.134 4.247 4.120 -0.011 0.000 0.258 131 V C 0.387 176.392 176.094 -0.148 0.000 1.074 131 V CA -0.839 61.401 62.300 -0.100 0.000 0.909 131 V CB 0.753 32.387 31.823 -0.315 0.000 1.090 131 V HN 0.494 nan 8.190 nan 0.000 0.486 132 D N 4.717 124.966 120.400 -0.251 0.000 2.336 132 D HA 0.222 4.855 4.640 -0.011 0.000 0.249 132 D C 0.564 176.625 176.300 -0.398 0.000 1.213 132 D CA -0.049 53.763 54.000 -0.314 0.000 0.870 132 D CB 1.314 42.144 40.800 0.050 0.000 1.076 132 D HN 0.470 nan 8.370 nan 0.000 0.483 133 L N 3.629 124.565 121.223 -0.478 0.000 2.700 133 L HA 0.242 4.575 4.340 -0.011 0.000 0.234 133 L C 0.785 177.483 176.870 -0.286 0.000 1.156 133 L CA -0.164 54.427 54.840 -0.416 0.000 0.946 133 L CB 0.027 41.833 42.059 -0.421 0.000 1.216 133 L HN 0.059 nan 8.230 nan 0.000 0.493 134 R N 0.726 121.083 120.500 -0.238 0.000 2.202 134 R HA 0.088 4.421 4.340 -0.011 0.000 0.334 134 R C 0.861 177.142 176.300 -0.031 0.000 1.036 134 R CA -0.150 55.851 56.100 -0.164 0.000 0.878 134 R CB 1.140 31.238 30.300 -0.337 0.000 1.067 134 R HN 0.163 nan 8.270 nan 0.000 0.457 135 Q N 2.609 122.377 119.800 -0.054 0.000 2.119 135 Q HA -0.110 4.223 4.340 -0.011 0.000 0.201 135 Q C 0.263 176.288 176.000 0.042 0.000 0.972 135 Q CA 0.985 56.774 55.803 -0.024 0.000 0.847 135 Q CB 0.355 29.054 28.738 -0.066 0.000 0.903 135 Q HN 0.572 nan 8.270 nan 0.000 0.433 136 E N 1.141 121.373 120.200 0.054 0.000 2.442 136 E HA 0.010 4.353 4.350 -0.011 0.000 0.262 136 E C -0.831 175.917 176.600 0.247 0.000 1.004 136 E CA 0.160 56.626 56.400 0.110 0.000 0.928 136 E CB 0.686 30.433 29.700 0.078 0.000 0.937 136 E HN -0.031 nan 8.360 nan 0.000 0.446 137 S N 3.493 119.321 115.700 0.213 0.000 2.516 137 S HA 0.134 4.597 4.470 -0.011 0.000 0.282 137 S C 0.091 174.893 174.600 0.337 0.000 1.286 137 S CA -0.328 58.001 58.200 0.214 0.000 1.066 137 S CB -0.158 63.132 63.200 0.150 0.000 0.884 137 S HN 0.641 nan 8.310 nan 0.000 0.491 138 H N 0.298 119.456 119.070 0.147 0.000 2.966 138 H HA 0.870 5.420 4.556 -0.010 0.000 0.330 138 H C 0.041 175.386 175.328 0.028 0.000 1.292 138 H CA -0.829 55.290 56.048 0.119 0.000 1.127 138 H CB 1.215 30.994 29.762 0.028 0.000 1.863 138 H HN 0.737 nan 8.280 nan 0.000 0.543 139 G N -0.450 108.281 108.800 -0.115 0.000 2.393 139 G HA2 0.350 4.304 3.960 -0.011 0.000 0.264 139 G HA3 0.350 4.304 3.960 -0.011 0.000 0.264 139 G C -2.361 172.147 174.900 -0.653 0.000 1.221 139 G CA -0.869 44.073 45.100 -0.264 0.000 0.912 139 G HN 0.501 nan 8.290 nan 0.000 0.483 140 Y N -0.570 119.676 120.300 -0.090 0.000 2.354 140 Y HA 0.651 5.193 4.550 -0.012 0.000 0.330 140 Y C -0.690 175.113 175.900 -0.162 0.000 1.011 140 Y CA -0.805 57.236 58.100 -0.099 0.000 1.099 140 Y CB 2.243 40.675 38.460 -0.048 0.000 1.179 140 Y HN 0.316 nan 8.280 nan 0.000 0.442 141 L N 4.680 125.831 121.223 -0.121 0.000 2.276 141 L HA 0.391 4.724 4.340 -0.011 0.000 0.286 141 L C -0.082 176.739 176.870 -0.083 0.000 1.024 141 L CA -0.610 54.124 54.840 -0.176 0.000 0.826 141 L CB 0.614 42.460 42.059 -0.355 0.000 1.211 141 L HN 0.682 nan 8.230 nan 0.000 0.422 142 D N 3.693 124.062 120.400 -0.052 0.000 2.751 142 D HA -0.213 4.420 4.640 -0.011 0.000 0.233 142 D C 1.274 177.579 176.300 0.008 0.000 1.149 142 D CA 1.354 55.340 54.000 -0.024 0.000 0.682 142 D CB -0.871 39.912 40.800 -0.029 0.000 1.068 142 D HN 1.053 nan 8.370 nan 0.000 0.429 143 G N -0.917 107.911 108.800 0.047 0.000 2.234 143 G HA2 -0.348 3.605 3.960 -0.011 0.000 0.260 143 G HA3 -0.348 3.605 3.960 -0.011 0.000 0.260 143 G C 0.440 175.442 174.900 0.169 0.000 0.987 143 G CA 0.252 45.404 45.100 0.088 0.000 0.625 143 G HN 0.536 nan 8.290 nan 0.000 0.532 144 I N 3.706 124.333 120.570 0.095 0.000 2.352 144 I HA 0.273 4.436 4.170 -0.011 0.000 0.290 144 I C -1.697 174.416 176.117 -0.006 0.000 1.036 144 I CA -2.154 59.177 61.300 0.052 0.000 1.336 144 I CB 1.273 39.257 38.000 -0.026 0.000 1.407 144 I HN -0.066 nan 8.210 nan 0.000 0.497 145 P HA 0.118 nan 4.420 nan 0.000 0.276 145 P C -0.699 176.455 177.300 -0.244 0.000 1.264 145 P CA 0.047 62.929 63.100 -0.363 0.000 0.769 145 P CB 0.972 32.560 31.700 -0.186 0.000 0.840 146 V N 1.000 120.757 119.914 -0.262 0.000 3.102 146 V HA 0.922 5.035 4.120 -0.011 0.000 0.312 146 V C -0.466 175.715 176.094 0.144 0.000 1.135 146 V CA -1.136 61.138 62.300 -0.043 0.000 1.022 146 V CB 1.979 33.764 31.823 -0.064 0.000 1.056 146 V HN 0.646 nan 8.190 nan 0.000 0.436 147 S N 0.804 116.702 115.700 0.330 0.000 2.546 147 S HA 0.510 4.973 4.470 -0.011 0.000 0.274 147 S C -1.099 173.766 174.600 0.442 0.000 1.121 147 S CA -0.555 57.887 58.200 0.403 0.000 0.887 147 S CB 1.968 65.291 63.200 0.205 0.000 1.094 147 S HN 1.323 nan 8.310 nan 0.000 0.474 148 W N 4.156 125.476 121.300 0.034 0.000 2.507 148 W HA 0.327 4.981 4.660 -0.011 0.000 0.334 148 W C -1.535 174.871 176.519 -0.188 0.000 1.165 148 W CA -0.565 56.579 57.345 -0.336 0.000 1.460 148 W CB 0.316 29.452 29.460 -0.540 0.000 1.404 148 W HN 0.823 nan 8.180 nan 0.000 0.435 149 Y N 5.513 125.397 120.300 -0.694 0.000 2.327 149 Y HA 0.501 5.044 4.550 -0.012 0.000 0.336 149 Y C 0.293 175.596 175.900 -0.995 0.000 1.035 149 Y CA 0.123 57.819 58.100 -0.674 0.000 1.165 149 Y CB 0.859 38.966 38.460 -0.587 0.000 1.181 149 Y HN 0.379 nan 8.280 nan 0.000 0.494 150 G N 4.497 112.644 108.800 -1.088 0.000 2.511 150 G HA2 0.263 4.217 3.960 -0.011 0.000 0.318 150 G HA3 0.263 4.217 3.960 -0.011 0.000 0.318 150 G C -1.278 173.165 174.900 -0.762 0.000 1.210 150 G CA -1.004 43.694 45.100 -0.670 0.000 0.969 150 G HN 0.713 nan 8.290 nan 0.000 0.484 151 E N -0.047 120.085 120.200 -0.113 0.000 2.568 151 E HA -0.005 4.338 4.350 -0.011 0.000 0.262 151 E C 0.578 177.013 176.600 -0.275 0.000 0.961 151 E CA 0.391 56.749 56.400 -0.070 0.000 0.945 151 E CB 0.130 29.845 29.700 0.024 0.000 0.924 151 E HN 0.567 nan 8.360 nan 0.000 0.467 152 R N 2.689 122.983 120.500 -0.343 0.000 4.000 152 R HA -0.262 4.071 4.340 -0.011 0.000 0.362 152 R C -0.109 175.951 176.300 -0.400 0.000 1.183 152 R CA 0.795 56.537 56.100 -0.597 0.000 1.011 152 R CB -1.726 27.544 30.300 -1.717 0.000 1.501 152 R HN 0.938 nan 8.270 nan 0.000 0.553 153 D N -2.031 118.089 120.400 -0.467 0.000 2.800 153 D HA -0.179 4.454 4.640 -0.011 0.000 0.232 153 D C -0.635 175.671 176.300 0.011 0.000 1.137 153 D CA 1.426 55.250 54.000 -0.294 0.000 0.718 153 D CB -0.749 40.109 40.800 0.097 0.000 1.084 153 D HN 0.509 nan 8.370 nan 0.000 0.432 154 W N 0.011 121.135 121.300 -0.293 0.000 2.616 154 W HA 0.716 5.369 4.660 -0.012 0.000 0.419 154 W C 1.626 178.054 176.519 -0.151 0.000 0.835 154 W CA -0.185 57.010 57.345 -0.249 0.000 2.483 154 W CB -0.739 28.445 29.460 -0.460 0.000 1.289 154 W HN 0.254 nan 8.180 nan 0.000 0.755 155 A N 0.564 123.399 122.820 0.026 0.000 2.067 155 A HA -0.152 4.161 4.320 -0.011 0.000 0.219 155 A C 1.587 179.212 177.584 0.069 0.000 1.158 155 A CA 1.463 53.515 52.037 0.025 0.000 0.661 155 A CB -0.053 18.911 19.000 -0.060 0.000 0.801 155 A HN 0.134 nan 8.150 nan 0.000 0.452 156 N N -0.556 118.167 118.700 0.037 0.000 2.235 156 N HA 0.168 4.901 4.740 -0.011 0.000 0.231 156 N C -0.280 175.200 175.510 -0.051 0.000 1.177 156 N CA -0.371 52.685 53.050 0.011 0.000 0.874 156 N CB 0.259 38.753 38.487 0.012 0.000 1.097 156 N HN 0.387 nan 8.380 nan 0.000 0.518 157 L N 0.679 121.850 121.223 -0.088 0.000 2.578 157 L HA 0.228 4.562 4.340 -0.011 0.000 0.279 157 L C 1.380 178.164 176.870 -0.142 0.000 1.227 157 L CA 1.244 55.947 54.840 -0.228 0.000 0.900 157 L CB -0.104 41.749 42.059 -0.343 0.000 1.144 157 L HN 0.472 nan 8.230 nan 0.000 0.496 158 G N 2.794 111.498 108.800 -0.160 0.000 2.267 158 G HA2 -0.294 3.659 3.960 -0.011 0.000 0.257 158 G HA3 -0.294 3.659 3.960 -0.011 0.000 0.257 158 G C 0.562 175.433 174.900 -0.047 0.000 0.998 158 G CA 0.449 45.496 45.100 -0.090 0.000 0.620 158 G HN 0.661 nan 8.290 nan 0.000 0.529 159 K N 1.728 122.103 120.400 -0.042 0.000 2.270 159 K HA 0.482 4.795 4.320 -0.011 0.000 0.276 159 K C 1.190 177.781 176.600 -0.015 0.000 1.023 159 K CA 0.324 56.600 56.287 -0.018 0.000 0.955 159 K CB 1.010 33.500 32.500 -0.017 0.000 0.975 159 K HN 0.509 nan 8.250 nan 0.000 0.471 160 S N 0.927 116.633 115.700 0.011 0.000 2.589 160 S HA -0.082 4.381 4.470 -0.011 0.000 0.265 160 S C 1.247 175.860 174.600 0.022 0.000 1.342 160 S CA -0.327 57.890 58.200 0.027 0.000 1.005 160 S CB 1.212 64.453 63.200 0.067 0.000 0.909 160 S HN 0.770 nan 8.310 nan 0.000 0.555 161 Q N -0.017 119.797 119.800 0.024 0.000 2.124 161 Q HA -0.243 4.090 4.340 -0.011 0.000 0.202 161 Q C 1.995 178.015 176.000 0.032 0.000 0.977 161 Q CA 2.069 57.875 55.803 0.005 0.000 0.850 161 Q CB -0.423 28.305 28.738 -0.016 0.000 0.901 161 Q HN 0.993 nan 8.270 nan 0.000 0.429 162 H N 0.275 119.327 119.070 -0.030 0.000 2.319 162 H HA -0.127 4.422 4.556 -0.012 0.000 0.299 162 H C 1.538 176.844 175.328 -0.036 0.000 1.092 162 H CA 2.343 58.375 56.048 -0.028 0.000 1.302 162 H CB 0.094 29.849 29.762 -0.012 0.000 1.373 162 H HN 0.390 nan 8.280 nan 0.000 0.497 163 E N -0.376 119.767 120.200 -0.095 0.000 2.107 163 E HA -0.061 4.282 4.350 -0.011 0.000 0.191 163 E C 2.390 178.917 176.600 -0.121 0.000 0.982 163 E CA 0.703 57.014 56.400 -0.148 0.000 0.809 163 E CB -0.109 29.568 29.700 -0.039 0.000 0.756 163 E HN 0.605 nan 8.360 nan 0.000 0.459 164 A N 1.273 124.050 122.820 -0.072 0.000 1.902 164 A HA -0.144 4.169 4.320 -0.011 0.000 0.217 164 A C 2.112 179.647 177.584 -0.081 0.000 1.181 164 A CA 0.920 52.924 52.037 -0.054 0.000 0.623 164 A CB -0.392 18.590 19.000 -0.030 0.000 0.818 164 A HN 0.132 nan 8.150 nan 0.000 0.443 165 L N -0.828 120.335 121.223 -0.100 0.000 2.141 165 L HA -0.132 4.202 4.340 -0.011 0.000 0.209 165 L C 2.965 179.717 176.870 -0.198 0.000 1.094 165 L CA 1.696 56.468 54.840 -0.113 0.000 0.763 165 L CB -1.455 40.558 42.059 -0.078 0.000 0.908 165 L HN 0.484 nan 8.230 nan 0.000 0.437 166 A N -0.342 122.305 122.820 -0.288 0.000 1.930 166 A HA -0.240 4.073 4.320 -0.011 0.000 0.217 166 A C 2.162 179.431 177.584 -0.526 0.000 1.175 166 A CA 1.653 53.404 52.037 -0.477 0.000 0.627 166 A CB -0.529 18.181 19.000 -0.483 0.000 0.815 166 A HN 0.467 nan 8.150 nan 0.000 0.443 167 D N -0.304 119.944 120.400 -0.253 0.000 2.123 167 D HA -0.232 4.401 4.640 -0.011 0.000 0.196 167 D C 1.873 178.114 176.300 -0.099 0.000 0.992 167 D CA 1.670 55.597 54.000 -0.122 0.000 0.833 167 D CB -0.159 40.610 40.800 -0.051 0.000 0.954 167 D HN 0.676 nan 8.370 nan 0.000 0.455 168 E N 0.198 120.343 120.200 -0.091 0.000 2.077 168 E HA -0.191 4.152 4.350 -0.011 0.000 0.193 168 E C 2.415 178.994 176.600 -0.034 0.000 0.989 168 E CA 0.688 57.066 56.400 -0.037 0.000 0.800 168 E CB 0.072 29.739 29.700 -0.055 0.000 0.746 168 E HN 0.205 nan 8.360 nan 0.000 0.452 169 R N -0.681 119.753 120.500 -0.110 0.000 2.073 169 R HA -0.122 4.211 4.340 -0.011 0.000 0.234 169 R C 2.369 178.707 176.300 0.063 0.000 1.134 169 R CA 1.828 57.888 56.100 -0.067 0.000 0.952 169 R CB -0.513 29.700 30.300 -0.145 0.000 0.850 169 R HN 0.496 nan 8.270 nan 0.000 0.433 170 H N -0.588 118.486 119.070 0.006 0.000 2.321 170 H HA -0.062 4.487 4.556 -0.011 0.000 0.300 170 H C 2.369 177.706 175.328 0.015 0.000 1.087 170 H CA 0.977 57.038 56.048 0.021 0.000 1.319 170 H CB 0.059 29.809 29.762 -0.019 0.000 1.379 170 H HN 0.083 nan 8.280 nan 0.000 0.501 171 R N 0.699 121.264 120.500 0.108 0.000 2.092 171 R HA -0.088 4.245 4.340 -0.011 0.000 0.231 171 R C 2.188 178.591 176.300 0.172 0.000 1.119 171 R CA 0.835 56.954 56.100 0.032 0.000 0.970 171 R CB -0.033 30.193 30.300 -0.123 0.000 0.864 171 R HN 0.270 nan 8.270 nan 0.000 0.440 172 L N -1.102 120.217 121.223 0.160 0.000 2.056 172 L HA -0.176 4.157 4.340 -0.011 0.000 0.207 172 L C 2.484 179.379 176.870 0.041 0.000 1.078 172 L CA 1.410 56.297 54.840 0.078 0.000 0.749 172 L CB -0.540 41.538 42.059 0.033 0.000 0.901 172 L HN 0.311 nan 8.230 nan 0.000 0.433 173 H N 0.326 119.399 119.070 0.005 0.000 2.387 173 H HA -0.103 4.446 4.556 -0.012 0.000 0.299 173 H C 2.018 177.333 175.328 -0.022 0.000 1.090 173 H CA 1.319 57.358 56.048 -0.016 0.000 1.332 173 H CB 0.102 29.871 29.762 0.012 0.000 1.386 173 H HN 0.270 nan 8.280 nan 0.000 0.516 174 A N 0.155 122.881 122.820 -0.157 0.000 2.168 174 A HA 0.143 4.456 4.320 -0.011 0.000 0.215 174 A C 2.428 179.927 177.584 -0.142 0.000 1.152 174 A CA 1.055 52.976 52.037 -0.195 0.000 0.716 174 A CB -0.853 18.099 19.000 -0.079 0.000 0.794 174 A HN 0.579 nan 8.150 nan 0.000 0.465 175 A N -0.770 121.987 122.820 -0.104 0.000 2.067 175 A HA 0.279 4.592 4.320 -0.011 0.000 0.217 175 A C 0.981 178.467 177.584 -0.163 0.000 1.156 175 A CA 0.154 52.137 52.037 -0.090 0.000 0.683 175 A CB -0.433 18.472 19.000 -0.158 0.000 0.808 175 A HN 0.541 nan 8.150 nan 0.000 0.455 176 L N 0.639 121.708 121.223 -0.256 0.000 2.559 176 L HA 0.072 4.405 4.340 -0.011 0.000 0.274 176 L C 0.549 177.210 176.870 -0.348 0.000 1.205 176 L CA 1.089 55.702 54.840 -0.379 0.000 0.907 176 L CB -0.709 41.069 42.059 -0.467 0.000 1.153 176 L HN 0.574 nan 8.230 nan 0.000 0.490 177 H N 1.906 120.943 119.070 -0.055 0.000 3.211 177 H HA -0.142 4.407 4.556 -0.011 0.000 0.240 177 H C -0.156 175.156 175.328 -0.028 0.000 1.148 177 H CA 1.034 57.061 56.048 -0.036 0.000 1.160 177 H CB -1.141 28.601 29.762 -0.033 0.000 1.232 177 H HN 0.506 nan 8.280 nan 0.000 0.321 178 K N 0.843 121.263 120.400 0.034 0.000 2.221 178 K HA 0.504 4.817 4.320 -0.011 0.000 0.243 178 K C 0.506 177.132 176.600 0.044 0.000 0.968 178 K CA -0.519 55.791 56.287 0.038 0.000 0.846 178 K CB 1.336 33.848 32.500 0.020 0.000 1.141 178 K HN -0.046 nan 8.250 nan 0.000 0.434 179 T N 1.352 115.944 114.554 0.063 0.000 2.794 179 T HA 0.353 4.696 4.350 -0.011 0.000 0.296 179 T C 0.147 174.919 174.700 0.120 0.000 0.949 179 T CA -0.580 61.567 62.100 0.079 0.000 1.101 179 T CB 0.405 69.319 68.868 0.077 0.000 0.905 179 T HN 0.408 nan 8.240 nan 0.000 0.516 180 V N 1.628 121.622 119.914 0.132 0.000 3.102 180 V HA 0.745 4.858 4.120 -0.011 0.000 0.312 180 V C -1.611 174.653 176.094 0.282 0.000 1.135 180 V CA -1.305 61.130 62.300 0.225 0.000 1.022 180 V CB 1.978 33.889 31.823 0.148 0.000 1.056 180 V HN 0.700 nan 8.190 nan 0.000 0.436 181 Y N 2.984 123.425 120.300 0.234 0.000 2.345 181 Y HA 0.770 5.313 4.550 -0.011 0.000 0.331 181 Y C -0.689 175.353 175.900 0.237 0.000 0.959 181 Y CA -1.738 56.477 58.100 0.191 0.000 1.204 181 Y CB 1.142 39.709 38.460 0.178 0.000 1.135 181 Y HN 0.710 nan 8.280 nan 0.000 0.477 182 I N 6.241 126.695 120.570 -0.193 0.000 2.354 182 I HA 0.779 4.942 4.170 -0.011 0.000 0.292 182 I C -0.430 175.427 176.117 -0.433 0.000 0.989 182 I CA -0.741 60.425 61.300 -0.224 0.000 1.188 182 I CB 1.299 39.245 38.000 -0.091 0.000 1.342 182 I HN 0.775 nan 8.210 nan 0.000 0.457 183 A N 8.412 130.978 122.820 -0.424 0.000 2.594 183 A HA 0.864 5.177 4.320 -0.011 0.000 0.295 183 A C -2.917 174.552 177.584 -0.191 0.000 1.071 183 A CA -1.300 50.534 52.037 -0.338 0.000 0.685 183 A CB 2.044 20.740 19.000 -0.506 0.000 1.285 183 A HN 0.400 nan 8.150 nan 0.000 0.405 184 P HA 0.535 nan 4.420 nan 0.000 0.278 184 P C -0.864 176.371 177.300 -0.107 0.000 1.258 184 P CA -0.341 62.697 63.100 -0.103 0.000 0.811 184 P CB 0.829 32.494 31.700 -0.059 0.000 1.063 185 L N 0.397 121.539 121.223 -0.136 0.000 2.325 185 L HA 0.593 4.926 4.340 -0.011 0.000 0.279 185 L C 1.336 178.166 176.870 -0.066 0.000 1.054 185 L CA -0.094 54.671 54.840 -0.125 0.000 0.804 185 L CB 1.282 43.205 42.059 -0.228 0.000 1.200 185 L HN 0.586 nan 8.230 nan 0.000 0.436 186 G N 1.637 110.416 108.800 -0.036 0.000 3.054 186 G HA2 0.162 4.115 3.960 -0.011 0.000 0.201 186 G HA3 0.162 4.115 3.960 -0.011 0.000 0.201 186 G C -0.496 174.367 174.900 -0.062 0.000 1.694 186 G CA -0.372 44.705 45.100 -0.038 0.000 0.742 186 G HN 0.562 nan 8.290 nan 0.000 0.790 187 K N 1.123 121.479 120.400 -0.074 0.000 2.430 187 K HA 0.072 4.385 4.320 -0.011 0.000 0.280 187 K C -0.144 176.415 176.600 -0.069 0.000 1.063 187 K CA 0.327 56.514 56.287 -0.168 0.000 1.071 187 K CB -0.531 31.909 32.500 -0.101 0.000 0.899 187 K HN 0.574 nan 8.250 nan 0.000 0.473 188 H N 3.680 122.773 119.070 0.038 0.000 2.604 188 H HA -0.143 4.406 4.556 -0.012 0.000 0.321 188 H C -0.481 174.888 175.328 0.068 0.000 1.132 188 H CA 1.134 57.212 56.048 0.051 0.000 1.129 188 H CB -0.934 28.852 29.762 0.040 0.000 1.526 188 H HN 0.865 nan 8.280 nan 0.000 0.415 189 K N -2.429 118.045 120.400 0.124 0.000 3.069 189 K HA -0.178 4.135 4.320 -0.011 0.000 0.267 189 K C 0.286 176.970 176.600 0.140 0.000 1.082 189 K CA 0.710 57.065 56.287 0.113 0.000 0.782 189 K CB -1.644 30.989 32.500 0.222 0.000 1.230 189 K HN 0.533 nan 8.250 nan 0.000 0.488 190 L N 0.136 121.425 121.223 0.111 0.000 2.342 190 L HA 0.421 4.754 4.340 -0.011 0.000 0.271 190 L C -2.059 174.872 176.870 0.103 0.000 1.008 190 L CA -2.518 52.410 54.840 0.145 0.000 0.818 190 L CB 1.700 43.826 42.059 0.111 0.000 1.296 190 L HN -0.262 nan 8.230 nan 0.000 0.427 191 P HA -0.039 nan 4.420 nan 0.000 0.263 191 P C -1.102 176.279 177.300 0.136 0.000 1.175 191 P CA 0.402 63.590 63.100 0.147 0.000 0.761 191 P CB 0.370 32.259 31.700 0.315 0.000 0.794 192 E N 2.375 122.635 120.200 0.099 0.000 2.283 192 E HA 0.446 4.789 4.350 -0.011 0.000 0.258 192 E C 0.494 177.155 176.600 0.101 0.000 0.893 192 E CA -0.341 56.111 56.400 0.088 0.000 0.798 192 E CB 0.619 30.342 29.700 0.038 0.000 1.242 192 E HN 0.628 nan 8.360 nan 0.000 0.414 193 G N 3.068 111.954 108.800 0.142 0.000 2.556 193 G HA2 -0.059 3.894 3.960 -0.011 0.000 0.283 193 G HA3 -0.059 3.894 3.960 -0.011 0.000 0.283 193 G C 0.679 175.707 174.900 0.213 0.000 1.177 193 G CA -0.174 45.012 45.100 0.144 0.000 0.978 193 G HN 1.616 nan 8.290 nan 0.000 0.554 194 G N -0.808 108.065 108.800 0.122 0.000 2.445 194 G HA2 0.520 4.473 3.960 -0.011 0.000 0.212 194 G HA3 0.520 4.473 3.960 -0.011 0.000 0.212 194 G C -0.237 174.742 174.900 0.132 0.000 1.217 194 G CA 1.198 46.344 45.100 0.077 0.000 1.002 194 G HN 2.711 nan 8.290 nan 0.000 0.574 195 E N -2.315 117.970 120.200 0.143 0.000 2.401 195 E HA 0.610 4.954 4.350 -0.011 0.000 0.280 195 E C -1.471 175.264 176.600 0.224 0.000 1.039 195 E CA -1.109 55.387 56.400 0.160 0.000 0.814 195 E CB 1.853 31.598 29.700 0.075 0.000 1.275 195 E HN 0.997 nan 8.360 nan 0.000 0.448 196 V N 1.353 121.378 119.914 0.185 0.000 2.555 196 V HA 0.712 4.825 4.120 -0.011 0.000 0.302 196 V C -0.200 175.955 176.094 0.102 0.000 1.038 196 V CA -0.580 61.827 62.300 0.178 0.000 0.887 196 V CB 1.159 33.070 31.823 0.147 0.000 0.991 196 V HN 0.802 nan 8.190 nan 0.000 0.434 197 R N 3.000 123.552 120.500 0.087 0.000 2.663 197 R HA 0.640 4.973 4.340 -0.011 0.000 0.267 197 R C -1.157 175.168 176.300 0.042 0.000 1.038 197 R CA -1.077 55.053 56.100 0.050 0.000 0.886 197 R CB 2.085 32.400 30.300 0.026 0.000 1.249 197 R HN 0.535 nan 8.270 nan 0.000 0.463 198 R N 2.011 122.532 120.500 0.035 0.000 2.204 198 R HA 0.266 4.599 4.340 -0.011 0.000 0.341 198 R C -0.569 175.746 176.300 0.024 0.000 1.035 198 R CA -0.498 55.624 56.100 0.037 0.000 0.887 198 R CB 1.207 31.534 30.300 0.045 0.000 1.114 198 R HN 0.463 nan 8.270 nan 0.000 0.473 199 V N 5.194 125.105 119.914 -0.005 0.000 2.599 199 V HA -0.044 4.069 4.120 -0.011 0.000 0.300 199 V C 0.796 176.878 176.094 -0.021 0.000 1.034 199 V CA 0.345 62.617 62.300 -0.046 0.000 1.115 199 V CB 1.454 33.206 31.823 -0.118 0.000 0.934 199 V HN 0.824 nan 8.190 nan 0.000 0.485 200 Q N 2.784 122.576 119.800 -0.013 0.000 2.280 200 Q HA 0.267 4.600 4.340 -0.011 0.000 0.228 200 Q C 0.428 176.412 176.000 -0.027 0.000 0.857 200 Q CA 0.253 56.074 55.803 0.031 0.000 0.939 200 Q CB 0.937 29.709 28.738 0.057 0.000 1.114 200 Q HN 0.765 nan 8.270 nan 0.000 0.514 201 K N 0.182 120.545 120.400 -0.062 0.000 2.525 201 K HA 0.502 4.815 4.320 -0.011 0.000 0.254 201 K C -1.595 174.959 176.600 -0.076 0.000 0.934 201 K CA -0.371 55.880 56.287 -0.060 0.000 0.802 201 K CB 2.175 34.657 32.500 -0.030 0.000 1.295 201 K HN -0.223 nan 8.250 nan 0.000 0.433 202 V N 3.802 123.674 119.914 -0.071 0.000 2.604 202 V HA 0.470 4.583 4.120 -0.011 0.000 0.305 202 V C -0.963 175.118 176.094 -0.020 0.000 1.043 202 V CA -0.666 61.597 62.300 -0.063 0.000 0.888 202 V CB 1.831 33.610 31.823 -0.074 0.000 0.995 202 V HN 0.827 nan 8.190 nan 0.000 0.429 203 Q N 1.367 121.178 119.800 0.018 0.000 2.379 203 Q HA 0.572 4.905 4.340 -0.011 0.000 0.278 203 Q C -0.472 175.588 176.000 0.101 0.000 1.068 203 Q CA -0.791 55.033 55.803 0.035 0.000 0.816 203 Q CB 2.795 31.540 28.738 0.011 0.000 1.387 203 Q HN 0.904 nan 8.270 nan 0.000 0.413 204 T N -2.680 111.890 114.554 0.027 0.000 2.847 204 T HA 0.174 4.517 4.350 -0.011 0.000 0.279 204 T C 0.888 175.627 174.700 0.065 0.000 0.984 204 T CA -0.525 61.580 62.100 0.008 0.000 0.988 204 T CB 1.355 70.164 68.868 -0.099 0.000 1.040 204 T HN 0.794 nan 8.240 nan 0.000 0.528 205 E N -0.040 120.210 120.200 0.084 0.000 2.106 205 E HA -0.224 4.119 4.350 -0.011 0.000 0.192 205 E C 2.155 178.587 176.600 -0.279 0.000 0.984 205 E CA 1.061 57.579 56.400 0.196 0.000 0.806 205 E CB -0.099 29.856 29.700 0.424 0.000 0.750 205 E HN 0.819 nan 8.360 nan 0.000 0.458 206 Q N 0.488 119.814 119.800 -0.789 0.000 2.077 206 Q HA -0.266 4.067 4.340 -0.011 0.000 0.206 206 Q C 1.839 177.622 176.000 -0.362 0.000 0.989 206 Q CA 2.102 57.304 55.803 -1.003 0.000 0.853 206 Q CB 0.028 28.308 28.738 -0.765 0.000 0.907 206 Q HN 0.346 nan 8.270 nan 0.000 0.418 207 E N -0.736 119.321 120.200 -0.239 0.000 2.077 207 E HA -0.167 4.176 4.350 -0.011 0.000 0.193 207 E C 2.047 178.551 176.600 -0.160 0.000 0.989 207 E CA 1.458 57.767 56.400 -0.153 0.000 0.800 207 E CB 0.070 29.700 29.700 -0.117 0.000 0.746 207 E HN 0.195 nan 8.360 nan 0.000 0.452 208 V N 1.173 120.965 119.914 -0.203 0.000 2.407 208 V HA -0.273 3.840 4.120 -0.011 0.000 0.248 208 V C 2.231 178.232 176.094 -0.156 0.000 1.055 208 V CA 1.792 63.936 62.300 -0.260 0.000 1.049 208 V CB -0.645 30.860 31.823 -0.530 0.000 0.662 208 V HN 0.336 nan 8.190 nan 0.000 0.455 209 A N -0.190 122.583 122.820 -0.079 0.000 1.873 209 A HA -0.229 4.084 4.320 -0.011 0.000 0.215 209 A C 2.165 179.729 177.584 -0.033 0.000 1.186 209 A CA 1.808 53.845 52.037 0.001 0.000 0.616 209 A CB -0.451 18.660 19.000 0.186 0.000 0.823 209 A HN 0.618 nan 8.150 nan 0.000 0.442 210 E N -0.133 120.039 120.200 -0.047 0.000 2.077 210 E HA -0.107 4.236 4.350 -0.011 0.000 0.193 210 E C 2.171 178.730 176.600 -0.069 0.000 0.989 210 E CA 0.931 57.304 56.400 -0.046 0.000 0.800 210 E CB -0.310 29.364 29.700 -0.043 0.000 0.746 210 E HN 0.607 nan 8.360 nan 0.000 0.452 211 A N 1.089 123.855 122.820 -0.091 0.000 2.125 211 A HA -0.012 4.301 4.320 -0.011 0.000 0.219 211 A C 2.134 179.656 177.584 -0.103 0.000 1.156 211 A CA 1.381 53.360 52.037 -0.097 0.000 0.671 211 A CB -0.251 18.680 19.000 -0.115 0.000 0.794 211 A HN 0.253 nan 8.150 nan 0.000 0.459 212 A N -1.946 120.807 122.820 -0.112 0.000 2.345 212 A HA 0.460 4.773 4.320 -0.011 0.000 0.225 212 A C 1.558 179.076 177.584 -0.110 0.000 1.243 212 A CA 0.945 52.905 52.037 -0.127 0.000 0.875 212 A CB -0.717 18.181 19.000 -0.169 0.000 0.929 212 A HN 1.786 nan 8.150 nan 0.000 0.502 213 G N -1.019 107.728 108.800 -0.087 0.000 2.137 213 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.237 213 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.237 213 G C -0.010 174.843 174.900 -0.078 0.000 1.002 213 G CA 0.547 45.599 45.100 -0.081 0.000 0.702 213 G HN 0.424 nan 8.290 nan 0.000 0.515 214 M N -0.329 119.235 119.600 -0.059 0.000 2.528 214 M HA 0.559 5.032 4.480 -0.011 0.000 0.321 214 M C 0.806 177.092 176.300 -0.023 0.000 1.153 214 M CA -0.822 54.455 55.300 -0.039 0.000 0.951 214 M CB 1.708 34.317 32.600 0.015 0.000 1.705 214 M HN 0.133 nan 8.290 nan 0.000 0.451 215 R N 0.518 120.943 120.500 -0.124 0.000 2.615 215 R HA 0.343 4.676 4.340 -0.011 0.000 0.270 215 R C -1.305 175.103 176.300 0.180 0.000 1.081 215 R CA -0.287 55.748 56.100 -0.108 0.000 1.154 215 R CB 0.716 30.667 30.300 -0.580 0.000 1.063 215 R HN 0.545 nan 8.270 nan 0.000 0.519 216 Y N 1.348 121.740 120.300 0.152 0.000 2.409 216 Y HA 0.442 4.985 4.550 -0.012 0.000 0.343 216 Y C -1.566 174.539 175.900 0.342 0.000 0.973 216 Y CA -1.321 56.917 58.100 0.230 0.000 1.064 216 Y CB 1.172 39.720 38.460 0.147 0.000 1.207 216 Y HN 0.478 nan 8.280 nan 0.000 0.452 217 F N 6.544 126.186 119.950 -0.512 0.000 2.585 217 F HA 0.551 5.070 4.527 -0.013 0.000 0.319 217 F C -1.432 173.898 175.800 -0.784 0.000 1.165 217 F CA -0.809 56.859 58.000 -0.553 0.000 0.949 217 F CB 1.039 39.659 39.000 -0.634 0.000 1.218 217 F HN 0.532 nan 8.300 nan 0.000 0.453 218 R N 6.047 125.786 120.500 -1.269 0.000 2.346 218 R HA 0.716 5.049 4.340 -0.011 0.000 0.311 218 R C -1.726 174.066 176.300 -0.846 0.000 0.983 218 R CA -0.322 55.260 56.100 -0.863 0.000 0.880 218 R CB 0.718 30.757 30.300 -0.434 0.000 1.100 218 R HN 0.698 nan 8.270 nan 0.000 0.453 219 I N 3.896 124.123 120.570 -0.571 0.000 2.448 219 I HA 0.356 4.519 4.170 -0.011 0.000 0.281 219 I C -0.251 175.686 176.117 -0.300 0.000 1.027 219 I CA -0.830 60.212 61.300 -0.429 0.000 1.111 219 I CB 2.126 39.817 38.000 -0.515 0.000 1.236 219 I HN 0.779 nan 8.210 nan 0.000 0.452 220 A N 5.851 128.552 122.820 -0.199 0.000 2.990 220 A HA 0.650 4.963 4.320 -0.011 0.000 0.282 220 A C 0.610 178.121 177.584 -0.122 0.000 1.688 220 A CA -0.231 51.728 52.037 -0.130 0.000 1.391 220 A CB -0.449 18.500 19.000 -0.085 0.000 1.112 220 A HN 0.713 nan 8.150 nan 0.000 0.588 221 A N 1.973 124.706 122.820 -0.146 0.000 2.309 221 A HA 0.606 4.919 4.320 -0.011 0.000 0.298 221 A C 0.666 178.175 177.584 -0.124 0.000 1.165 221 A CA -0.251 51.711 52.037 -0.126 0.000 0.821 221 A CB 0.115 19.055 19.000 -0.100 0.000 1.102 221 A HN 0.542 nan 8.150 nan 0.000 0.500 222 T N 2.145 116.615 114.554 -0.140 0.000 2.901 222 T HA 0.139 4.482 4.350 -0.011 0.000 0.301 222 T C 0.181 174.828 174.700 -0.087 0.000 1.012 222 T CA 0.100 62.108 62.100 -0.152 0.000 1.135 222 T CB 0.341 69.025 68.868 -0.307 0.000 0.936 222 T HN 0.706 nan 8.240 nan 0.000 0.539 223 D N 0.907 121.295 120.400 -0.020 0.000 2.472 223 D HA -0.016 4.617 4.640 -0.011 0.000 0.237 223 D C 0.882 177.203 176.300 0.036 0.000 1.141 223 D CA 0.633 54.564 54.000 -0.115 0.000 0.875 223 D CB 0.191 40.865 40.800 -0.210 0.000 1.192 223 D HN 0.868 nan 8.370 nan 0.000 0.450 224 H N -1.450 117.684 119.070 0.106 0.000 3.642 224 H HA -0.225 4.323 4.556 -0.014 0.000 0.185 224 H C 0.308 175.636 175.328 -0.001 0.000 0.992 224 H CA 1.075 57.152 56.048 0.049 0.000 1.216 224 H CB -1.598 28.282 29.762 0.197 0.000 1.055 224 H HN 0.254 nan 8.280 nan 0.000 0.351 225 V N -4.403 115.565 119.914 0.090 0.000 3.155 225 V HA 0.392 4.505 4.120 -0.011 0.000 0.313 225 V C 0.012 176.168 176.094 0.104 0.000 1.162 225 V CA -0.979 61.378 62.300 0.094 0.000 1.048 225 V CB 2.028 33.831 31.823 -0.033 0.000 1.092 225 V HN 0.348 nan 8.190 nan 0.000 0.447 226 W N 2.332 123.633 121.300 0.002 0.000 2.251 226 W HA 0.388 5.039 4.660 -0.015 0.000 0.327 226 W C -2.507 173.965 176.519 -0.078 0.000 1.361 226 W CA -1.414 55.891 57.345 -0.068 0.000 1.234 226 W CB 0.955 30.387 29.460 -0.046 0.000 1.212 226 W HN 0.507 nan 8.180 nan 0.000 0.557 227 P HA -0.064 nan 4.420 nan 0.000 0.265 227 P C 0.024 177.030 177.300 -0.490 0.000 1.187 227 P CA 0.686 63.356 63.100 -0.717 0.000 0.766 227 P CB 0.553 31.722 31.700 -0.885 0.000 0.820 228 T N 0.769 115.233 114.554 -0.149 0.000 2.788 228 T HA 0.185 4.528 4.350 -0.011 0.000 0.287 228 T C -1.834 172.968 174.700 0.170 0.000 1.007 228 T CA -1.506 60.618 62.100 0.041 0.000 1.005 228 T CB 0.054 68.937 68.868 0.025 0.000 1.012 228 T HN 0.158 nan 8.240 nan 0.000 0.530 229 P HA -0.130 nan 4.420 nan 0.000 0.216 229 P C 1.612 179.082 177.300 0.283 0.000 1.150 229 P CA 0.982 64.295 63.100 0.355 0.000 0.837 229 P CB 0.047 31.824 31.700 0.128 0.000 0.786 230 E N -0.307 119.989 120.200 0.160 0.000 2.106 230 E HA -0.179 4.164 4.350 -0.011 0.000 0.192 230 E C 1.553 178.231 176.600 0.130 0.000 0.984 230 E CA 1.245 57.723 56.400 0.130 0.000 0.806 230 E CB -1.743 28.003 29.700 0.078 0.000 0.750 230 E HN 0.427 nan 8.360 nan 0.000 0.458 231 N N 0.866 119.624 118.700 0.098 0.000 2.084 231 N HA -0.067 4.666 4.740 -0.011 0.000 0.190 231 N C 2.102 177.725 175.510 0.189 0.000 1.030 231 N CA 1.265 54.371 53.050 0.093 0.000 0.849 231 N CB -0.145 38.373 38.487 0.050 0.000 1.012 231 N HN 0.110 nan 8.380 nan 0.000 0.423 232 I N 0.840 121.498 120.570 0.146 0.000 2.286 232 I HA -0.188 3.975 4.170 -0.011 0.000 0.245 232 I C 1.456 177.708 176.117 0.226 0.000 1.104 232 I CA 0.905 62.266 61.300 0.102 0.000 1.397 232 I CB -0.237 37.577 38.000 -0.310 0.000 1.072 232 I HN 0.077 nan 8.210 nan 0.000 0.417 233 D N 0.737 121.304 120.400 0.277 0.000 2.123 233 D HA -0.217 4.416 4.640 -0.011 0.000 0.196 233 D C 2.187 178.620 176.300 0.222 0.000 0.992 233 D CA 1.147 55.296 54.000 0.248 0.000 0.833 233 D CB -0.248 40.687 40.800 0.226 0.000 0.954 233 D HN 0.228 nan 8.370 nan 0.000 0.455 234 R N -0.558 120.084 120.500 0.238 0.000 2.081 234 R HA -0.153 4.180 4.340 -0.011 0.000 0.235 234 R C 2.261 178.786 176.300 0.376 0.000 1.131 234 R CA 0.906 57.170 56.100 0.274 0.000 0.960 234 R CB -0.487 29.947 30.300 0.223 0.000 0.856 234 R HN 0.131 nan 8.270 nan 0.000 0.436 235 F N 1.451 121.548 119.950 0.244 0.000 2.102 235 F HA -0.153 4.368 4.527 -0.009 0.000 0.298 235 F C 1.761 177.735 175.800 0.290 0.000 1.105 235 F CA 1.464 59.642 58.000 0.298 0.000 1.239 235 F CB -0.469 38.734 39.000 0.339 0.000 0.991 235 F HN -0.002 nan 8.300 nan 0.000 0.474 236 L N -0.092 121.131 121.223 0.001 0.000 2.012 236 L HA -0.226 4.107 4.340 -0.011 0.000 0.210 236 L C 2.796 179.622 176.870 -0.072 0.000 1.073 236 L CA 1.342 56.099 54.840 -0.140 0.000 0.748 236 L CB -1.299 40.754 42.059 -0.009 0.000 0.891 236 L HN 0.251 nan 8.230 nan 0.000 0.431 237 A N -0.224 122.619 122.820 0.037 0.000 1.933 237 A HA -0.266 4.048 4.320 -0.011 0.000 0.218 237 A C 2.183 179.753 177.584 -0.025 0.000 1.175 237 A CA 1.546 53.606 52.037 0.038 0.000 0.628 237 A CB -0.809 18.252 19.000 0.102 0.000 0.814 237 A HN 0.459 nan 8.150 nan 0.000 0.444 238 F N -1.047 118.769 119.950 -0.223 0.000 2.146 238 F HA -0.188 4.332 4.527 -0.012 0.000 0.298 238 F C 2.124 177.654 175.800 -0.450 0.000 1.096 238 F CA 1.972 59.694 58.000 -0.463 0.000 1.275 238 F CB -0.420 38.079 39.000 -0.834 0.000 1.008 238 F HN 0.338 nan 8.300 nan 0.000 0.480 239 Y N 1.673 121.569 120.300 -0.673 0.000 2.181 239 Y HA -0.192 4.351 4.550 -0.011 0.000 0.288 239 Y C 2.482 178.074 175.900 -0.514 0.000 1.146 239 Y CA 1.903 59.558 58.100 -0.742 0.000 1.164 239 Y CB -0.461 37.555 38.460 -0.739 0.000 0.982 239 Y HN -0.005 nan 8.280 nan 0.000 0.515 240 R N -0.870 119.478 120.500 -0.254 0.000 2.117 240 R HA -0.145 4.189 4.340 -0.011 0.000 0.243 240 R C 1.743 177.868 176.300 -0.292 0.000 1.143 240 R CA 1.867 57.845 56.100 -0.202 0.000 0.968 240 R CB -0.832 29.421 30.300 -0.077 0.000 0.863 240 R HN 0.468 nan 8.270 nan 0.000 0.444 241 T N -1.720 112.624 114.554 -0.349 0.000 3.145 241 T HA 0.299 4.642 4.350 -0.011 0.000 0.255 241 T C 0.630 175.102 174.700 -0.380 0.000 1.039 241 T CA -0.303 61.621 62.100 -0.294 0.000 0.928 241 T CB -0.023 68.728 68.868 -0.195 0.000 1.029 241 T HN -0.054 nan 8.240 nan 0.000 0.554 242 L N 2.916 123.793 121.223 -0.576 0.000 2.439 242 L HA 0.356 4.689 4.340 -0.011 0.000 0.269 242 L C -1.595 175.085 176.870 -0.316 0.000 1.179 242 L CA -2.010 52.502 54.840 -0.546 0.000 0.828 242 L CB 0.201 41.806 42.059 -0.756 0.000 1.106 242 L HN 0.109 nan 8.230 nan 0.000 0.467 243 P HA -0.007 nan 4.420 nan 0.000 0.274 243 P C -0.081 177.160 177.300 -0.097 0.000 1.237 243 P CA -0.449 62.593 63.100 -0.097 0.000 0.793 243 P CB 0.756 32.444 31.700 -0.020 0.000 0.977 244 Q N 0.975 120.736 119.800 -0.064 0.000 2.152 244 Q HA -0.215 4.118 4.340 -0.011 0.000 0.206 244 Q C 0.666 176.688 176.000 0.037 0.000 0.985 244 Q CA 2.083 57.865 55.803 -0.035 0.000 0.863 244 Q CB -0.137 28.595 28.738 -0.009 0.000 0.904 244 Q HN 0.498 nan 8.270 nan 0.000 0.422 245 D N -0.641 119.792 120.400 0.054 0.000 2.336 245 D HA 0.160 4.793 4.640 -0.011 0.000 0.228 245 D C -0.270 176.097 176.300 0.112 0.000 1.120 245 D CA 0.140 54.196 54.000 0.093 0.000 0.839 245 D CB -0.164 40.668 40.800 0.053 0.000 0.932 245 D HN 0.265 nan 8.370 nan 0.000 0.509 246 A N 0.584 123.466 122.820 0.104 0.000 2.462 246 A HA 0.281 4.594 4.320 -0.011 0.000 0.243 246 A C -0.404 177.325 177.584 0.242 0.000 1.076 246 A CA -0.511 51.636 52.037 0.184 0.000 0.773 246 A CB 0.227 19.272 19.000 0.075 0.000 1.010 246 A HN 0.463 nan 8.150 nan 0.000 0.493 247 W N 4.387 125.787 121.300 0.168 0.000 2.475 247 W HA 0.544 5.195 4.660 -0.014 0.000 0.317 247 W C -1.920 174.722 176.519 0.205 0.000 1.046 247 W CA -0.982 56.465 57.345 0.171 0.000 1.215 247 W CB 1.169 30.695 29.460 0.110 0.000 1.335 247 W HN 0.527 nan 8.180 nan 0.000 0.471 248 L N 6.490 127.706 121.223 -0.012 0.000 2.280 248 L HA 0.144 4.477 4.340 -0.011 0.000 0.287 248 L C -0.433 176.445 176.870 0.013 0.000 1.023 248 L CA -0.786 54.034 54.840 -0.034 0.000 0.819 248 L CB 1.000 42.846 42.059 -0.353 0.000 1.212 248 L HN 0.387 nan 8.230 nan 0.000 0.420 249 H N 3.720 122.890 119.070 0.167 0.000 2.685 249 H HA 0.415 4.964 4.556 -0.012 0.000 0.286 249 H C -0.891 174.517 175.328 0.135 0.000 1.102 249 H CA -0.398 55.816 56.048 0.277 0.000 1.254 249 H CB 0.333 30.325 29.762 0.383 0.000 1.397 249 H HN 0.235 nan 8.280 nan 0.000 0.473 250 F N 3.865 123.713 119.950 -0.170 0.000 2.371 250 F HA 0.324 4.845 4.527 -0.011 0.000 0.329 250 F C 0.471 176.207 175.800 -0.106 0.000 1.107 250 F CA -0.045 57.878 58.000 -0.128 0.000 1.137 250 F CB 0.868 39.794 39.000 -0.124 0.000 1.214 250 F HN 0.761 nan 8.300 nan 0.000 0.536 251 H N -0.386 118.775 119.070 0.150 0.000 3.060 251 H HA 0.573 5.121 4.556 -0.013 0.000 0.330 251 H C -1.108 174.251 175.328 0.051 0.000 1.305 251 H CA -1.658 54.476 56.048 0.144 0.000 1.209 251 H CB 0.645 30.610 29.762 0.337 0.000 1.913 251 H HN 0.800 nan 8.280 nan 0.000 0.534 252 C N 1.704 121.019 119.300 0.024 0.000 4.146 252 C HA 0.640 5.094 4.460 -0.011 0.000 0.278 252 C C 1.515 176.528 174.990 0.038 0.000 3.879 252 C CA 0.278 59.244 59.018 -0.086 0.000 1.763 252 C CB 0.972 28.659 27.740 -0.089 0.000 4.540 252 C HN 1.043 nan 8.230 nan 0.000 0.520 253 E N 1.111 121.290 120.200 -0.036 0.000 2.057 253 E HA 0.214 4.557 4.350 -0.011 0.000 0.190 253 E C 1.868 178.475 176.600 0.013 0.000 0.969 253 E CA 1.724 58.103 56.400 -0.035 0.000 0.812 253 E CB -0.439 29.230 29.700 -0.052 0.000 0.777 253 E HN 0.766 nan 8.360 nan 0.000 0.455 254 A N -0.672 122.164 122.820 0.026 0.000 2.220 254 A HA 0.434 4.747 4.320 -0.011 0.000 0.211 254 A C 1.683 179.325 177.584 0.096 0.000 1.176 254 A CA 0.688 52.760 52.037 0.059 0.000 0.834 254 A CB -0.285 18.751 19.000 0.059 0.000 0.868 254 A HN 0.573 nan 8.150 nan 0.000 0.488 255 G N -1.405 107.453 108.800 0.098 0.000 2.147 255 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.244 255 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.244 255 G C 0.655 175.621 174.900 0.110 0.000 1.005 255 G CA 0.591 45.770 45.100 0.131 0.000 0.713 255 G HN 0.704 nan 8.290 nan 0.000 0.515 256 V N -0.203 119.758 119.914 0.078 0.000 3.050 256 V HA 0.427 4.540 4.120 -0.011 0.000 0.223 256 V C 2.888 178.996 176.094 0.022 0.000 1.162 256 V CA 2.012 64.363 62.300 0.085 0.000 1.247 256 V CB -1.098 30.787 31.823 0.104 0.000 1.125 256 V HN 0.530 nan 8.190 nan 0.000 0.508 257 G N 0.386 109.149 108.800 -0.062 0.000 2.604 257 G HA2 -0.226 3.728 3.960 -0.011 0.000 0.216 257 G HA3 -0.226 3.728 3.960 -0.011 0.000 0.216 257 G C 1.636 176.568 174.900 0.054 0.000 1.265 257 G CA 1.095 46.142 45.100 -0.087 0.000 0.804 257 G HN 0.376 nan 8.290 nan 0.000 0.579 258 R N -0.460 120.035 120.500 -0.009 0.000 2.081 258 R HA -0.035 4.298 4.340 -0.011 0.000 0.235 258 R C 2.934 179.242 176.300 0.014 0.000 1.131 258 R CA 1.699 57.790 56.100 -0.015 0.000 0.960 258 R CB -0.767 29.503 30.300 -0.051 0.000 0.856 258 R HN 0.321 nan 8.270 nan 0.000 0.436 259 T N 0.193 114.752 114.554 0.007 0.000 2.684 259 T HA -0.141 4.202 4.350 -0.011 0.000 0.267 259 T C 1.817 176.492 174.700 -0.042 0.000 1.036 259 T CA 1.989 64.088 62.100 -0.002 0.000 1.148 259 T CB -0.293 68.613 68.868 0.062 0.000 0.863 259 T HN 0.347 nan 8.240 nan 0.000 0.436 260 T N 1.898 116.490 114.554 0.064 0.000 2.821 260 T HA 0.037 4.380 4.350 -0.011 0.000 0.267 260 T C 2.381 177.128 174.700 0.078 0.000 1.046 260 T CA 0.991 63.165 62.100 0.123 0.000 1.139 260 T CB -0.518 68.501 68.868 0.252 0.000 0.871 260 T HN 0.416 nan 8.240 nan 0.000 0.454 261 A N 1.103 123.950 122.820 0.046 0.000 1.883 261 A HA -0.050 4.264 4.320 -0.011 0.000 0.217 261 A C 1.949 179.094 177.584 -0.732 0.000 1.186 261 A CA 1.451 53.226 52.037 -0.436 0.000 0.624 261 A CB -1.021 17.590 19.000 -0.649 0.000 0.822 261 A HN 0.482 nan 8.150 nan 0.000 0.444 262 F N -0.719 118.788 119.950 -0.739 0.000 2.259 262 F HA -0.022 4.497 4.527 -0.013 0.000 0.298 262 F C 2.504 177.619 175.800 -1.142 0.000 1.088 262 F CA 1.256 58.585 58.000 -1.119 0.000 1.358 262 F CB -0.338 37.814 39.000 -1.413 0.000 1.040 262 F HN 0.104 nan 8.300 nan 0.000 0.505 263 M N -0.850 118.304 119.600 -0.744 0.000 2.117 263 M HA -0.192 4.281 4.480 -0.011 0.000 0.262 263 M C 2.177 178.343 176.300 -0.224 0.000 1.065 263 M CA 1.209 56.245 55.300 -0.440 0.000 1.114 263 M CB -0.532 31.956 32.600 -0.187 0.000 1.361 263 M HN -0.026 nan 8.290 nan 0.000 0.408 264 V N 0.530 120.321 119.914 -0.204 0.000 2.295 264 V HA -0.288 3.825 4.120 -0.011 0.000 0.246 264 V C 2.356 178.372 176.094 -0.130 0.000 1.049 264 V CA 1.809 64.042 62.300 -0.111 0.000 1.024 264 V CB -0.504 31.269 31.823 -0.082 0.000 0.648 264 V HN 0.496 nan 8.190 nan 0.000 0.447 265 M N -0.497 118.905 119.600 -0.330 0.000 2.108 265 M HA -0.204 4.269 4.480 -0.011 0.000 0.261 265 M C 2.257 178.537 176.300 -0.033 0.000 1.066 265 M CA 2.335 57.446 55.300 -0.315 0.000 1.107 265 M CB -0.885 31.186 32.600 -0.881 0.000 1.356 265 M HN 0.382 nan 8.290 nan 0.000 0.406 266 T N -0.195 114.339 114.554 -0.034 0.000 2.708 266 T HA -0.179 4.164 4.350 -0.011 0.000 0.266 266 T C 1.472 176.200 174.700 0.046 0.000 1.037 266 T CA 1.666 63.822 62.100 0.094 0.000 1.146 266 T CB -0.437 68.610 68.868 0.298 0.000 0.865 266 T HN 0.362 nan 8.240 nan 0.000 0.435 267 D N 0.779 121.201 120.400 0.037 0.000 2.123 267 D HA -0.051 4.583 4.640 -0.011 0.000 0.196 267 D C 2.099 178.440 176.300 0.069 0.000 0.992 267 D CA 1.110 55.139 54.000 0.049 0.000 0.833 267 D CB -0.218 40.608 40.800 0.043 0.000 0.954 267 D HN 0.360 nan 8.370 nan 0.000 0.455 268 M N -0.539 119.119 119.600 0.096 0.000 2.099 268 M HA -0.117 4.356 4.480 -0.011 0.000 0.262 268 M C 2.410 178.745 176.300 0.058 0.000 1.067 268 M CA 0.939 56.321 55.300 0.137 0.000 1.124 268 M CB -0.169 32.578 32.600 0.245 0.000 1.353 268 M HN 0.036 nan 8.290 nan 0.000 0.410 269 L N -0.183 121.046 121.223 0.011 0.000 2.017 269 L HA -0.220 4.113 4.340 -0.011 0.000 0.208 269 L C 2.511 179.384 176.870 0.004 0.000 1.073 269 L CA 1.420 56.203 54.840 -0.094 0.000 0.745 269 L CB -0.549 41.238 42.059 -0.454 0.000 0.894 269 L HN 0.269 nan 8.230 nan 0.000 0.432 270 K N -0.439 119.989 120.400 0.048 0.000 2.305 270 K HA -0.003 4.311 4.320 -0.011 0.000 0.199 270 K C 0.115 176.756 176.600 0.068 0.000 1.047 270 K CA 0.599 56.961 56.287 0.125 0.000 0.976 270 K CB 0.370 32.964 32.500 0.157 0.000 0.765 270 K HN 0.244 nan 8.250 nan 0.000 0.474 271 N N 1.020 119.752 118.700 0.053 0.000 2.723 271 N HA 0.108 4.841 4.740 -0.011 0.000 0.290 271 N C -2.401 173.140 175.510 0.051 0.000 1.882 271 N CA -0.988 52.089 53.050 0.045 0.000 0.851 271 N CB 1.554 40.068 38.487 0.044 0.000 1.234 271 N HN 0.113 nan 8.380 nan 0.000 0.491 272 P HA -0.111 nan 4.420 nan 0.000 0.225 272 P C 1.131 178.436 177.300 0.008 0.000 1.148 272 P CA 1.061 64.155 63.100 -0.011 0.000 0.779 272 P CB 0.321 31.988 31.700 -0.055 0.000 0.780 273 S N -1.643 114.072 115.700 0.025 0.000 2.558 273 S HA 0.068 4.531 4.470 -0.011 0.000 0.217 273 S C 0.856 175.499 174.600 0.072 0.000 0.975 273 S CA -0.262 57.959 58.200 0.034 0.000 0.912 273 S CB -0.905 62.306 63.200 0.019 0.000 0.776 273 S HN -0.110 nan 8.310 nan 0.000 0.526 274 V N 3.780 123.751 119.914 0.095 0.000 2.583 274 V HA 0.387 4.501 4.120 -0.011 0.000 0.287 274 V C 0.880 177.069 176.094 0.158 0.000 1.051 274 V CA -0.428 61.936 62.300 0.106 0.000 1.010 274 V CB 1.067 32.945 31.823 0.092 0.000 0.988 274 V HN 0.628 nan 8.190 nan 0.000 0.478 275 S N 4.719 120.486 115.700 0.112 0.000 2.573 275 S HA 0.115 4.579 4.470 -0.011 0.000 0.277 275 S C 0.958 175.538 174.600 -0.033 0.000 1.346 275 S CA -0.330 57.913 58.200 0.072 0.000 1.034 275 S CB 0.700 63.924 63.200 0.040 0.000 0.879 275 S HN 0.637 nan 8.310 nan 0.000 0.528 276 L N 2.216 123.248 121.223 -0.317 0.000 2.012 276 L HA -0.089 4.245 4.340 -0.011 0.000 0.210 276 L C 2.547 179.326 176.870 -0.151 0.000 1.073 276 L CA 2.341 56.880 54.840 -0.503 0.000 0.748 276 L CB -1.130 40.434 42.059 -0.825 0.000 0.891 276 L HN 1.006 nan 8.230 nan 0.000 0.431 277 K N -0.848 119.502 120.400 -0.083 0.000 2.032 277 K HA -0.229 4.084 4.320 -0.011 0.000 0.209 277 K C 1.845 178.536 176.600 0.151 0.000 1.048 277 K CA 1.983 58.292 56.287 0.036 0.000 0.927 277 K CB -0.273 32.164 32.500 -0.104 0.000 0.712 277 K HN 0.408 nan 8.250 nan 0.000 0.441 278 D N 0.776 121.247 120.400 0.117 0.000 2.117 278 D HA -0.156 4.477 4.640 -0.011 0.000 0.197 278 D C 2.015 178.421 176.300 0.176 0.000 0.987 278 D CA 1.018 55.125 54.000 0.179 0.000 0.829 278 D CB -0.068 40.809 40.800 0.127 0.000 0.961 278 D HN 0.227 nan 8.370 nan 0.000 0.460 279 I N 1.028 121.669 120.570 0.119 0.000 2.142 279 I HA -0.228 3.935 4.170 -0.011 0.000 0.240 279 I C 2.617 178.815 176.117 0.135 0.000 1.078 279 I CA 0.840 62.207 61.300 0.110 0.000 1.343 279 I CB -1.012 37.039 38.000 0.085 0.000 1.046 279 I HN 0.065 nan 8.210 nan 0.000 0.405 280 L N -0.858 120.446 121.223 0.135 0.000 2.046 280 L HA -0.258 4.075 4.340 -0.011 0.000 0.208 280 L C 2.735 179.781 176.870 0.293 0.000 1.077 280 L CA 1.667 56.581 54.840 0.124 0.000 0.747 280 L CB -0.934 41.121 42.059 -0.008 0.000 0.896 280 L HN 0.149 nan 8.230 nan 0.000 0.432 281 Y N 0.662 121.103 120.300 0.234 0.000 2.145 281 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 281 Y C 2.987 178.991 175.900 0.173 0.000 1.145 281 Y CA 1.700 59.947 58.100 0.245 0.000 1.148 281 Y CB -0.145 38.466 38.460 0.252 0.000 0.981 281 Y HN 0.166 nan 8.280 nan 0.000 0.507 282 R N -0.110 120.568 120.500 0.296 0.000 2.092 282 R HA -0.162 4.171 4.340 -0.011 0.000 0.231 282 R C 1.692 178.058 176.300 0.110 0.000 1.119 282 R CA 1.439 57.638 56.100 0.165 0.000 0.970 282 R CB -0.555 29.819 30.300 0.123 0.000 0.864 282 R HN 0.274 nan 8.270 nan 0.000 0.440 283 Q N 0.387 120.259 119.800 0.120 0.000 2.224 283 Q HA -0.160 4.173 4.340 -0.011 0.000 0.203 283 Q C 1.837 177.887 176.000 0.083 0.000 0.970 283 Q CA 1.706 57.561 55.803 0.087 0.000 0.865 283 Q CB -0.327 28.463 28.738 0.087 0.000 0.922 283 Q HN 0.618 nan 8.270 nan 0.000 0.445 284 H N 0.975 120.045 119.070 0.000 0.000 2.372 284 H HA 0.040 4.568 4.556 -0.046 0.000 0.301 284 H C 1.345 176.652 175.328 -0.035 0.000 1.065 284 H CA 1.555 57.556 56.048 -0.078 0.000 1.364 284 H CB 0.245 29.888 29.762 -0.198 0.000 1.406 284 H HN 0.201 nan 8.280 nan 0.000 0.521 285 E N 0.233 120.298 120.200 -0.224 0.000 2.418 285 E HA -0.030 4.313 4.350 -0.011 0.000 0.197 285 E C 1.645 178.167 176.600 -0.130 0.000 1.026 285 E CA 0.897 57.155 56.400 -0.236 0.000 0.862 285 E CB 0.029 29.706 29.700 -0.039 0.000 0.799 285 E HN 0.771 nan 8.360 nan 0.000 0.518 286 I N -4.067 116.461 120.570 -0.070 0.000 3.793 286 I HA 0.339 4.502 4.170 -0.011 0.000 0.315 286 I C 1.121 177.219 176.117 -0.032 0.000 1.275 286 I CA 0.437 61.720 61.300 -0.028 0.000 1.214 286 I CB 0.448 38.453 38.000 0.010 0.000 1.018 286 I HN 0.031 nan 8.210 nan 0.000 0.439 287 G N 0.751 109.504 108.800 -0.079 0.000 2.164 287 G HA2 -0.083 3.870 3.960 -0.011 0.000 0.154 287 G HA3 -0.083 3.870 3.960 -0.011 0.000 0.154 287 G C 0.304 175.224 174.900 0.033 0.000 1.014 287 G CA -0.409 44.674 45.100 -0.029 0.000 0.683 287 G HN 0.764 nan 8.290 nan 0.000 0.500 288 G N -0.744 108.080 108.800 0.040 0.000 2.642 288 G HA2 0.667 4.620 3.960 -0.011 0.000 0.291 288 G HA3 0.667 4.620 3.960 -0.011 0.000 0.291 288 G C -0.199 174.832 174.900 0.219 0.000 1.345 288 G CA -0.906 44.270 45.100 0.126 0.000 1.043 288 G HN 0.565 nan 8.290 nan 0.000 0.528 289 F N -0.657 119.285 119.950 -0.013 0.000 2.444 289 F HA 0.462 4.986 4.527 -0.004 0.000 0.331 289 F C -0.168 175.369 175.800 -0.438 0.000 1.167 289 F CA -0.656 57.232 58.000 -0.187 0.000 1.262 289 F CB 0.849 39.628 39.000 -0.368 0.000 1.196 289 F HN 0.387 nan 8.300 nan 0.000 0.583 290 Y N 4.880 123.998 120.300 -1.970 0.000 2.367 290 Y HA 0.221 4.769 4.550 -0.004 0.000 0.342 290 Y C -0.705 174.451 175.900 -1.240 0.000 0.979 290 Y CA -0.574 56.468 58.100 -1.764 0.000 1.161 290 Y CB 0.440 37.207 38.460 -2.821 0.000 1.155 290 Y HN 0.672 nan 8.280 nan 0.000 0.503 291 Y N 4.614 124.353 120.300 -0.935 0.000 2.583 291 Y HA 0.300 4.850 4.550 0.000 0.000 0.294 291 Y C 1.111 176.665 175.900 -0.577 0.000 1.170 291 Y CA -0.313 57.532 58.100 -0.425 0.000 1.265 291 Y CB 0.354 38.742 38.460 -0.121 0.000 1.119 291 Y HN 0.760 nan 8.280 nan 0.000 0.522 292 G N -0.167 107.952 108.800 -1.135 0.000 2.613 292 G HA2 0.289 4.243 3.960 -0.011 0.000 0.303 292 G HA3 0.289 4.243 3.960 -0.011 0.000 0.303 292 G C -0.801 174.120 174.900 0.034 0.000 1.312 292 G CA -0.745 44.039 45.100 -0.526 0.000 1.036 292 G HN 0.154 nan 8.290 nan 0.000 0.513 293 E N -0.576 119.725 120.200 0.168 0.000 2.392 293 E HA 0.380 4.723 4.350 -0.011 0.000 0.264 293 E C -0.792 176.033 176.600 0.374 0.000 1.024 293 E CA 0.517 57.035 56.400 0.196 0.000 0.903 293 E CB 0.717 30.470 29.700 0.088 0.000 0.963 293 E HN 0.401 nan 8.360 nan 0.000 0.432 294 F N -0.248 119.760 119.950 0.097 0.000 2.713 294 F HA 0.463 4.994 4.527 0.006 0.000 0.311 294 F C -2.882 172.878 175.800 -0.066 0.000 1.141 294 F CA -2.667 55.363 58.000 0.050 0.000 0.939 294 F CB 0.852 39.971 39.000 0.199 0.000 1.325 294 F HN 0.112 nan 8.300 nan 0.000 0.453 295 P HA 0.296 nan 4.420 nan 0.000 0.273 295 P C -0.411 176.639 177.300 -0.416 0.000 1.319 295 P CA 0.305 63.193 63.100 -0.354 0.000 0.885 295 P CB 0.533 32.004 31.700 -0.381 0.000 1.015 296 I N 3.799 123.968 120.570 -0.669 0.000 2.618 296 I HA 0.064 4.227 4.170 -0.011 0.000 0.284 296 I C 0.953 176.955 176.117 -0.191 0.000 1.146 296 I CA 0.509 61.492 61.300 -0.528 0.000 1.425 296 I CB 0.131 37.850 38.000 -0.468 0.000 1.383 296 I HN 0.160 nan 8.210 nan 0.000 0.562 297 K N 4.383 124.734 120.400 -0.080 0.000 2.482 297 K HA 0.591 4.904 4.320 -0.011 0.000 0.251 297 K C -0.986 175.604 176.600 -0.016 0.000 0.936 297 K CA -0.775 55.486 56.287 -0.043 0.000 0.791 297 K CB 2.356 34.837 32.500 -0.031 0.000 1.213 297 K HN 0.679 nan 8.250 nan 0.000 0.428 298 T N -0.646 113.903 114.554 -0.009 0.000 2.912 298 T HA 0.418 4.761 4.350 -0.011 0.000 0.299 298 T C -0.569 174.134 174.700 0.004 0.000 1.052 298 T CA -1.242 60.858 62.100 0.001 0.000 0.996 298 T CB 1.244 70.107 68.868 -0.007 0.000 1.070 298 T HN 0.307 nan 8.240 nan 0.000 0.465 299 K N 1.718 122.127 120.400 0.014 0.000 2.414 299 K HA 0.126 4.439 4.320 -0.011 0.000 0.272 299 K C 0.581 177.198 176.600 0.030 0.000 0.993 299 K CA -0.266 56.038 56.287 0.028 0.000 0.964 299 K CB 0.352 32.882 32.500 0.050 0.000 0.925 299 K HN 0.622 nan 8.250 nan 0.000 0.487 300 D N 1.744 122.164 120.400 0.033 0.000 2.149 300 D HA -0.233 4.400 4.640 -0.011 0.000 0.194 300 D C 1.603 177.939 176.300 0.059 0.000 1.001 300 D CA 1.776 55.798 54.000 0.037 0.000 0.849 300 D CB 0.156 40.973 40.800 0.028 0.000 0.939 300 D HN 0.567 nan 8.370 nan 0.000 0.449 301 K N -0.358 120.082 120.400 0.067 0.000 2.362 301 K HA -0.088 4.225 4.320 -0.011 0.000 0.200 301 K C 0.303 177.010 176.600 0.178 0.000 1.046 301 K CA 1.131 57.479 56.287 0.103 0.000 0.952 301 K CB 0.309 32.858 32.500 0.082 0.000 0.753 301 K HN 0.062 nan 8.250 nan 0.000 0.466 302 D N 1.261 121.707 120.400 0.077 0.000 2.462 302 D HA 0.016 4.649 4.640 -0.011 0.000 0.221 302 D C 1.167 177.333 176.300 -0.224 0.000 1.173 302 D CA 0.231 54.169 54.000 -0.104 0.000 0.831 302 D CB 0.864 41.598 40.800 -0.110 0.000 1.001 302 D HN 0.317 nan 8.370 nan 0.000 0.499 303 S N 0.199 115.889 115.700 -0.017 0.000 2.442 303 S HA -0.133 4.331 4.470 -0.011 0.000 0.236 303 S C 1.954 176.570 174.600 0.027 0.000 1.007 303 S CA 0.150 58.353 58.200 0.004 0.000 0.965 303 S CB -0.762 62.473 63.200 0.059 0.000 0.773 303 S HN 0.548 nan 8.310 nan 0.000 0.504 304 W N 2.034 123.380 121.300 0.078 0.000 2.465 304 W HA 0.103 4.761 4.660 -0.005 0.000 0.268 304 W C 1.138 177.781 176.519 0.207 0.000 1.242 304 W CA 0.651 58.068 57.345 0.121 0.000 1.248 304 W CB -0.671 28.858 29.460 0.114 0.000 1.118 304 W HN 0.320 nan 8.180 nan 0.000 0.587 305 K N 0.673 120.698 120.400 -0.625 0.000 2.217 305 K HA -0.049 4.264 4.320 -0.011 0.000 0.202 305 K C 2.140 178.730 176.600 -0.017 0.000 1.051 305 K CA 1.723 57.685 56.287 -0.542 0.000 0.952 305 K CB -0.337 31.676 32.500 -0.813 0.000 0.736 305 K HN -0.041 nan 8.250 nan 0.000 0.453 306 T N 2.424 117.010 114.554 0.054 0.000 2.624 306 T HA -0.239 4.104 4.350 -0.011 0.000 0.268 306 T C 1.785 176.556 174.700 0.119 0.000 1.041 306 T CA 2.144 64.326 62.100 0.136 0.000 1.159 306 T CB -0.233 68.665 68.868 0.049 0.000 0.863 306 T HN 0.446 nan 8.240 nan 0.000 0.434 307 K N 0.294 120.702 120.400 0.014 0.000 2.283 307 K HA -0.091 4.222 4.320 -0.011 0.000 0.202 307 K C 1.833 178.439 176.600 0.010 0.000 1.048 307 K CA 1.400 57.672 56.287 -0.025 0.000 0.948 307 K CB -0.516 31.885 32.500 -0.166 0.000 0.742 307 K HN 0.421 nan 8.250 nan 0.000 0.458 308 Y N -0.176 120.242 120.300 0.197 0.000 2.314 308 Y HA -0.113 4.429 4.550 -0.014 0.000 0.293 308 Y C 1.815 177.784 175.900 0.115 0.000 1.129 308 Y CA 0.746 58.943 58.100 0.161 0.000 1.201 308 Y CB -0.130 38.403 38.460 0.122 0.000 0.999 308 Y HN -0.045 nan 8.280 nan 0.000 0.541 309 Y N 0.163 120.631 120.300 0.279 0.000 2.200 309 Y HA -0.184 4.365 4.550 -0.003 0.000 0.290 309 Y C 2.328 178.351 175.900 0.206 0.000 1.137 309 Y CA 1.065 59.328 58.100 0.270 0.000 1.163 309 Y CB -0.411 38.200 38.460 0.251 0.000 0.988 309 Y HN -0.018 nan 8.280 nan 0.000 0.518 310 R N -0.103 120.559 120.500 0.270 0.000 2.075 310 R HA -0.188 4.145 4.340 -0.011 0.000 0.232 310 R C 2.169 178.529 176.300 0.099 0.000 1.126 310 R CA 1.556 57.742 56.100 0.143 0.000 0.963 310 R CB -0.425 29.930 30.300 0.091 0.000 0.858 310 R HN 0.440 nan 8.270 nan 0.000 0.435 311 E N 1.594 121.849 120.200 0.092 0.000 2.077 311 E HA -0.201 4.142 4.350 -0.011 0.000 0.193 311 E C 1.638 178.183 176.600 -0.093 0.000 0.989 311 E CA 1.285 57.642 56.400 -0.072 0.000 0.800 311 E CB 0.157 29.756 29.700 -0.167 0.000 0.746 311 E HN 0.220 nan 8.360 nan 0.000 0.452 312 K N 0.145 120.600 120.400 0.092 0.000 2.097 312 K HA -0.125 4.188 4.320 -0.011 0.000 0.206 312 K C 2.216 178.791 176.600 -0.042 0.000 1.049 312 K CA 1.312 57.650 56.287 0.084 0.000 0.933 312 K CB -0.128 32.637 32.500 0.442 0.000 0.717 312 K HN 0.261 nan 8.250 nan 0.000 0.442 313 I N 0.491 121.123 120.570 0.104 0.000 2.226 313 I HA -0.267 3.896 4.170 -0.011 0.000 0.245 313 I C 2.227 178.297 176.117 -0.079 0.000 1.100 313 I CA 0.999 62.338 61.300 0.065 0.000 1.374 313 I CB -0.174 37.894 38.000 0.114 0.000 1.057 313 I HN -0.078 nan 8.210 nan 0.000 0.413 314 V N 0.339 120.188 119.914 -0.109 0.000 2.427 314 V HA -0.251 3.862 4.120 -0.011 0.000 0.248 314 V C 2.435 178.386 176.094 -0.238 0.000 1.051 314 V CA 1.414 63.635 62.300 -0.131 0.000 1.048 314 V CB -0.357 31.401 31.823 -0.109 0.000 0.666 314 V HN 0.358 nan 8.190 nan 0.000 0.456 315 M N -1.170 118.129 119.600 -0.501 0.000 2.254 315 M HA -0.038 4.435 4.480 -0.011 0.000 0.265 315 M C 2.171 177.996 176.300 -0.792 0.000 1.066 315 M CA 1.449 56.246 55.300 -0.837 0.000 1.123 315 M CB -0.903 30.577 32.600 -1.867 0.000 1.388 315 M HN 0.216 nan 8.290 nan 0.000 0.425 316 I N 0.454 120.600 120.570 -0.707 0.000 2.163 316 I HA -0.267 3.896 4.170 -0.011 0.000 0.243 316 I C 2.141 178.227 176.117 -0.052 0.000 1.085 316 I CA 1.566 62.660 61.300 -0.343 0.000 1.347 316 I CB -0.994 36.860 38.000 -0.243 0.000 1.044 316 I HN 0.372 nan 8.210 nan 0.000 0.408 317 E N -0.043 120.127 120.200 -0.050 0.000 2.077 317 E HA -0.290 4.053 4.350 -0.011 0.000 0.193 317 E C 2.128 178.834 176.600 0.177 0.000 0.989 317 E CA 1.199 57.637 56.400 0.063 0.000 0.800 317 E CB -0.081 29.635 29.700 0.026 0.000 0.746 317 E HN 0.317 nan 8.360 nan 0.000 0.452 318 Q N -0.076 119.820 119.800 0.159 0.000 2.124 318 Q HA -0.162 4.171 4.340 -0.011 0.000 0.202 318 Q C 1.674 177.955 176.000 0.468 0.000 0.977 318 Q CA 1.272 57.280 55.803 0.341 0.000 0.850 318 Q CB -0.251 28.690 28.738 0.339 0.000 0.901 318 Q HN 0.303 nan 8.270 nan 0.000 0.429 319 F N -0.840 119.226 119.950 0.194 0.000 2.163 319 F HA -0.149 4.371 4.527 -0.011 0.000 0.297 319 F C 1.915 177.756 175.800 0.068 0.000 1.094 319 F CA 1.332 59.342 58.000 0.016 0.000 1.290 319 F CB -0.455 38.399 39.000 -0.243 0.000 1.017 319 F HN 0.238 nan 8.300 nan 0.000 0.483 320 Y N 1.060 121.396 120.300 0.060 0.000 2.165 320 Y HA -0.291 4.253 4.550 -0.009 0.000 0.286 320 Y C 2.818 178.652 175.900 -0.110 0.000 1.155 320 Y CA 2.265 60.348 58.100 -0.027 0.000 1.164 320 Y CB -0.491 37.986 38.460 0.027 0.000 0.978 320 Y HN 0.047 nan 8.280 nan 0.000 0.513 321 R N -0.918 119.597 120.500 0.025 0.000 2.091 321 R HA -0.270 4.063 4.340 -0.011 0.000 0.238 321 R C 2.277 178.356 176.300 -0.368 0.000 1.136 321 R CA 1.904 57.969 56.100 -0.058 0.000 0.959 321 R CB -0.920 29.514 30.300 0.223 0.000 0.856 321 R HN 0.575 nan 8.270 nan 0.000 0.437 322 Y N 0.700 120.575 120.300 -0.709 0.000 2.128 322 Y HA -0.221 4.322 4.550 -0.012 0.000 0.284 322 Y C 1.953 177.372 175.900 -0.802 0.000 1.154 322 Y CA 1.795 59.154 58.100 -1.235 0.000 1.149 322 Y CB -0.367 37.519 38.460 -0.956 0.000 0.976 322 Y HN -0.124 nan 8.280 nan 0.000 0.505 323 V N 0.741 120.202 119.914 -0.755 0.000 2.343 323 V HA -0.312 3.801 4.120 -0.011 0.000 0.247 323 V C 2.391 178.158 176.094 -0.545 0.000 1.051 323 V CA 2.173 64.124 62.300 -0.580 0.000 1.036 323 V CB -0.669 30.877 31.823 -0.462 0.000 0.654 323 V HN 0.434 nan 8.190 nan 0.000 0.451 324 Q N -0.117 119.333 119.800 -0.582 0.000 2.119 324 Q HA -0.183 4.150 4.340 -0.011 0.000 0.201 324 Q C 2.058 177.821 176.000 -0.395 0.000 0.972 324 Q CA 1.448 56.969 55.803 -0.469 0.000 0.847 324 Q CB -0.239 28.220 28.738 -0.466 0.000 0.903 324 Q HN 0.714 nan 8.270 nan 0.000 0.433 325 E N -0.167 119.768 120.200 -0.440 0.000 2.474 325 E HA 0.052 4.395 4.350 -0.011 0.000 0.194 325 E C 0.872 177.202 176.600 -0.451 0.000 1.041 325 E CA -0.060 56.136 56.400 -0.341 0.000 0.874 325 E CB 0.333 29.921 29.700 -0.186 0.000 0.914 325 E HN 0.293 nan 8.360 nan 0.000 0.498 326 N N 0.443 118.721 118.700 -0.705 0.000 2.159 326 N HA 0.037 4.770 4.740 -0.011 0.000 0.217 326 N C 1.234 176.126 175.510 -1.030 0.000 1.223 326 N CA 0.006 52.597 53.050 -0.765 0.000 0.896 326 N CB 0.625 38.523 38.487 -0.981 0.000 1.064 326 N HN 0.152 nan 8.380 nan 0.000 0.518 327 R N 0.993 120.915 120.500 -0.962 0.000 2.092 327 R HA 0.167 4.500 4.340 -0.011 0.000 0.231 327 R C 2.073 178.012 176.300 -0.602 0.000 1.119 327 R CA 1.258 56.740 56.100 -1.030 0.000 0.970 327 R CB -0.491 29.497 30.300 -0.521 0.000 0.864 327 R HN -0.070 nan 8.270 nan 0.000 0.440 328 A N 2.525 125.103 122.820 -0.402 0.000 1.978 328 A HA -0.203 4.110 4.320 -0.011 0.000 0.220 328 A C 1.384 178.833 177.584 -0.224 0.000 1.170 328 A CA 1.797 53.683 52.037 -0.252 0.000 0.636 328 A CB -0.498 18.390 19.000 -0.187 0.000 0.810 328 A HN 0.650 nan 8.150 nan 0.000 0.448 329 D N -2.503 117.739 120.400 -0.263 0.000 2.368 329 D HA 0.330 4.963 4.640 -0.011 0.000 0.218 329 D C 0.915 177.111 176.300 -0.174 0.000 1.112 329 D CA 0.477 54.373 54.000 -0.174 0.000 0.834 329 D CB -0.716 40.011 40.800 -0.122 0.000 0.953 329 D HN 0.768 nan 8.370 nan 0.000 0.505 330 G N 0.708 109.339 108.800 -0.282 0.000 2.225 330 G HA2 -0.355 3.598 3.960 -0.011 0.000 0.264 330 G HA3 -0.355 3.598 3.960 -0.011 0.000 0.264 330 G C 0.014 174.892 174.900 -0.037 0.000 1.060 330 G CA -0.084 44.916 45.100 -0.167 0.000 0.833 330 G HN 0.284 nan 8.290 nan 0.000 0.498 331 Y N -2.678 117.568 120.300 -0.090 0.000 3.234 331 Y HA -0.266 4.277 4.550 -0.012 0.000 0.207 331 Y C 1.893 177.811 175.900 0.030 0.000 1.316 331 Y CA 1.010 59.076 58.100 -0.057 0.000 1.309 331 Y CB -1.946 36.513 38.460 -0.000 0.000 1.408 331 Y HN 0.492 nan 8.280 nan 0.000 0.544 332 Q N -0.553 119.302 119.800 0.091 0.000 2.170 332 Q HA -0.051 4.282 4.340 -0.011 0.000 0.203 332 Q C 0.758 176.854 176.000 0.160 0.000 0.976 332 Q CA 1.633 57.499 55.803 0.106 0.000 0.858 332 Q CB 0.007 28.779 28.738 0.057 0.000 0.907 332 Q HN 0.543 nan 8.270 nan 0.000 0.433 333 T N 3.524 118.199 114.554 0.202 0.000 2.728 333 T HA 0.329 4.673 4.350 -0.011 0.000 0.296 333 T C -2.383 172.554 174.700 0.396 0.000 0.940 333 T CA -1.366 60.901 62.100 0.278 0.000 1.013 333 T CB 1.426 70.490 68.868 0.326 0.000 0.912 333 T HN -0.031 nan 8.240 nan 0.000 0.484 334 P HA -0.023 nan 4.420 nan 0.000 0.268 334 P C 0.826 178.309 177.300 0.306 0.000 1.208 334 P CA -0.594 62.687 63.100 0.301 0.000 0.777 334 P CB 0.638 32.464 31.700 0.209 0.000 0.875 335 W N 2.875 124.111 121.300 -0.107 0.000 2.335 335 W HA -0.245 4.409 4.660 -0.010 0.000 0.311 335 W C 1.583 178.100 176.519 -0.003 0.000 1.213 335 W CA 2.333 59.417 57.345 -0.434 0.000 1.274 335 W CB -0.915 28.279 29.460 -0.445 0.000 1.148 335 W HN 0.441 nan 8.180 nan 0.000 0.498 336 S N 0.872 116.558 115.700 -0.024 0.000 2.370 336 S HA -0.225 4.238 4.470 -0.011 0.000 0.226 336 S C 1.833 176.379 174.600 -0.090 0.000 1.033 336 S CA 1.816 59.928 58.200 -0.147 0.000 1.011 336 S CB -1.090 62.126 63.200 0.027 0.000 0.852 336 S HN 0.141 nan 8.310 nan 0.000 0.457 337 V N 0.284 120.225 119.914 0.046 0.000 2.307 337 V HA -0.120 3.994 4.120 -0.011 0.000 0.245 337 V C 2.188 178.357 176.094 0.125 0.000 1.045 337 V CA 1.874 64.223 62.300 0.082 0.000 1.024 337 V CB -1.120 30.785 31.823 0.137 0.000 0.651 337 V HN 0.724 nan 8.190 nan 0.000 0.449 338 W N 0.315 121.630 121.300 0.026 0.000 2.338 338 W HA -0.223 4.430 4.660 -0.012 0.000 0.304 338 W C 2.182 178.701 176.519 -0.000 0.000 1.212 338 W CA 1.801 59.208 57.345 0.103 0.000 1.264 338 W CB -0.257 29.340 29.460 0.229 0.000 1.142 338 W HN 0.206 nan 8.180 nan 0.000 0.512 339 L N 1.628 122.815 121.223 -0.059 0.000 2.083 339 L HA -0.163 4.170 4.340 -0.011 0.000 0.209 339 L C 2.254 178.956 176.870 -0.279 0.000 1.083 339 L CA 2.036 56.667 54.840 -0.348 0.000 0.752 339 L CB -0.984 40.601 42.059 -0.791 0.000 0.899 339 L HN -0.077 nan 8.230 nan 0.000 0.433 340 K N -0.864 119.417 120.400 -0.199 0.000 2.148 340 K HA -0.078 4.235 4.320 -0.011 0.000 0.204 340 K C 1.975 178.463 176.600 -0.187 0.000 1.050 340 K CA 1.418 57.612 56.287 -0.155 0.000 0.942 340 K CB -0.121 32.320 32.500 -0.099 0.000 0.724 340 K HN 0.573 nan 8.250 nan 0.000 0.446 341 S N -0.363 115.207 115.700 -0.217 0.000 2.528 341 S HA -0.022 4.442 4.470 -0.011 0.000 0.219 341 S C 0.232 174.432 174.600 -0.667 0.000 0.985 341 S CA 0.106 58.093 58.200 -0.355 0.000 0.914 341 S CB -0.107 62.914 63.200 -0.299 0.000 0.776 341 S HN 0.280 nan 8.310 nan 0.000 0.526 342 H N 1.525 120.225 119.070 -0.617 0.000 2.439 342 H HA 0.489 5.038 4.556 -0.011 0.000 0.228 342 H C -3.133 171.913 175.328 -0.470 0.000 1.423 342 H CA -1.921 53.719 56.048 -0.679 0.000 1.386 342 H CB 0.188 29.147 29.762 -1.339 0.000 1.641 342 H HN 0.260 nan 8.280 nan 0.000 0.508 343 P HA 0.076 nan 4.420 nan 0.000 0.265 343 P C 0.146 177.399 177.300 -0.079 0.000 1.193 343 P CA 0.028 63.048 63.100 -0.134 0.000 0.765 343 P CB 0.795 32.431 31.700 -0.107 0.000 0.823 344 A N 3.745 126.534 122.820 -0.052 0.000 2.346 344 A HA 0.397 4.710 4.320 -0.011 0.000 0.252 344 A C 0.148 177.718 177.584 -0.024 0.000 1.089 344 A CA 0.126 52.150 52.037 -0.021 0.000 0.797 344 A CB 0.135 19.115 19.000 -0.035 0.000 1.047 344 A HN 0.346 nan 8.150 nan 0.000 0.494 345 K N 0.408 120.802 120.400 -0.010 0.000 2.345 345 K HA 0.606 4.919 4.320 -0.011 0.000 0.255 345 K C 0.230 176.834 176.600 0.007 0.000 0.934 345 K CA -0.250 56.038 56.287 0.001 0.000 0.801 345 K CB 1.753 34.256 32.500 0.005 0.000 1.137 345 K HN 0.867 nan 8.250 nan 0.000 0.424 346 A N 0.000 122.839 122.820 0.031 0.000 2.254 346 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 346 A CA 0.000 52.066 52.037 0.048 0.000 0.836 346 A CB 0.000 19.061 19.000 0.101 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486