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 2fpb_1_B DATA FIRST_RESID 29 DATA SEQUENCE PILKEILIEA PSYAPNSFTF DSTNKGFYTS VQDGRVXKYE GPNSGFVDFA DATA SEQUENCE YASPYWNKAF cENSTDAEKR PLcGRTYDIS YNLQNNQXYI VDCYYHLSVV DATA SEQUENCE GSEGGHATQL ATSVDGVPFK WLYAVTVDQR TGIVYFTDVS TLYDDRGVQQ DATA SEQUENCE IXDTSDKTGR LXKYDPSTKE TTLLXKELHV PGGAEVSADS SFVLVAEFLS DATA SEQUENCE HQIVKYWLEG PKKGTAEVLV KIPNPGNIKR NADGHFWVSS SEELDGNXHG DATA SEQUENCE RVDPKGIKFD EFGNILEVIP LPPPFAGEHF EQIQEHDGLL YIGTLFHGSV DATA SEQUENCE GILVY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.296 177.300 -0.006 0.000 1.155 29 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 29 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 30 I N 0.494 121.060 120.570 -0.007 0.000 2.439 30 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 30 I C 0.189 176.301 176.117 -0.009 0.000 1.021 30 I CA -0.980 60.314 61.300 -0.009 0.000 1.091 30 I CB 2.565 40.560 38.000 -0.009 0.000 1.242 30 I HN 0.127 nan 8.210 nan 0.000 0.439 31 L N 6.801 128.018 121.223 -0.011 0.000 2.361 31 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 31 L C 0.687 177.547 176.870 -0.017 0.000 1.113 31 L CA 0.399 55.231 54.840 -0.013 0.000 0.849 31 L CB 0.836 42.886 42.059 -0.015 0.000 1.155 31 L HN 0.824 nan 8.230 nan 0.000 0.452 32 K N 2.807 123.196 120.400 -0.017 0.000 2.380 32 K HA 0.192 4.512 4.320 -0.000 0.000 0.200 32 K C -0.252 176.330 176.600 -0.029 0.000 1.201 32 K CA 0.128 56.404 56.287 -0.018 0.000 0.916 32 K CB 0.818 33.312 32.500 -0.009 0.000 1.187 32 K HN 0.599 nan 8.250 nan 0.000 0.498 33 E N 1.184 121.368 120.200 -0.027 0.000 2.199 33 E HA 0.355 4.705 4.350 -0.000 0.000 0.269 33 E C -1.266 175.315 176.600 -0.031 0.000 0.899 33 E CA -0.626 55.755 56.400 -0.031 0.000 0.772 33 E CB 2.453 32.142 29.700 -0.019 0.000 1.155 33 E HN 0.051 nan 8.360 nan 0.000 0.408 34 I N 2.090 122.634 120.570 -0.044 0.000 2.545 34 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 34 I C -1.926 174.184 176.117 -0.013 0.000 1.040 34 I CA -0.540 60.742 61.300 -0.031 0.000 1.068 34 I CB 1.039 39.017 38.000 -0.037 0.000 1.251 34 I HN 0.487 nan 8.210 nan 0.000 0.424 35 L N 7.927 129.161 121.223 0.017 0.000 2.349 35 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 35 L C -0.955 175.958 176.870 0.072 0.000 0.996 35 L CA -0.589 54.284 54.840 0.055 0.000 0.825 35 L CB 1.795 43.884 42.059 0.050 0.000 1.243 35 L HN 0.571 nan 8.230 nan 0.000 0.412 36 I N 3.044 123.668 120.570 0.091 0.000 2.354 36 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 36 I C 0.225 176.448 176.117 0.178 0.000 1.007 36 I CA -0.366 60.998 61.300 0.106 0.000 1.167 36 I CB 1.777 39.781 38.000 0.006 0.000 1.320 36 I HN 0.606 nan 8.210 nan 0.000 0.458 37 E N 5.874 126.176 120.200 0.171 0.000 2.324 37 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 37 E C -0.513 176.132 176.600 0.076 0.000 1.028 37 E CA -0.371 56.101 56.400 0.121 0.000 0.890 37 E CB 0.977 30.730 29.700 0.089 0.000 1.004 37 E HN 0.704 nan 8.360 nan 0.000 0.431 38 A N 5.501 128.239 122.820 -0.137 0.000 2.269 38 A HA 0.619 4.939 4.320 -0.000 0.000 0.319 38 A C -2.317 174.992 177.584 -0.459 0.000 1.110 38 A CA -1.381 50.274 52.037 -0.637 0.000 0.847 38 A CB 0.594 19.307 19.000 -0.478 0.000 1.161 38 A HN 0.620 nan 8.150 nan 0.000 0.497 39 P HA 0.342 nan 4.420 nan 0.000 0.279 39 P C 0.700 177.907 177.300 -0.154 0.000 1.276 39 P CA 0.488 63.435 63.100 -0.255 0.000 0.801 39 P CB 1.132 32.705 31.700 -0.211 0.000 1.127 40 S N -0.529 115.149 115.700 -0.036 0.000 4.110 40 S HA -0.275 4.195 4.470 -0.000 0.000 0.573 40 S C -0.416 174.255 174.600 0.118 0.000 1.936 40 S CA 1.716 59.940 58.200 0.040 0.000 4.227 40 S CB -1.681 61.542 63.200 0.038 0.000 0.327 40 S HN 0.854 nan 8.310 nan 0.000 0.532 41 Y N -0.767 119.481 120.300 -0.087 0.000 2.598 41 Y HA 0.436 4.986 4.550 0.000 0.000 0.333 41 Y C -0.458 175.404 175.900 -0.064 0.000 1.196 41 Y CA 0.599 58.655 58.100 -0.074 0.000 1.145 41 Y CB 0.552 38.986 38.460 -0.044 0.000 1.349 41 Y HN 2.058 nan 8.280 nan 0.000 0.469 42 A N 3.522 125.956 122.820 -0.643 0.000 2.632 42 A HA -0.086 4.234 4.320 -0.000 0.000 0.294 42 A C -3.018 174.411 177.584 -0.258 0.000 1.447 42 A CA 0.134 51.877 52.037 -0.491 0.000 0.728 42 A CB -2.073 16.704 19.000 -0.371 0.000 1.102 42 A HN 0.343 nan 8.150 nan 0.000 0.422 43 P HA 0.217 nan 4.420 nan 0.000 0.270 43 P C 0.701 177.835 177.300 -0.276 0.000 1.242 43 P CA 0.094 63.069 63.100 -0.208 0.000 0.768 43 P CB 0.477 32.158 31.700 -0.032 0.000 0.820 44 N N 1.170 119.639 118.700 -0.384 0.000 2.166 44 N HA 0.040 4.780 4.740 -0.000 0.000 0.213 44 N C -0.509 174.735 175.510 -0.444 0.000 1.222 44 N CA -0.140 52.729 53.050 -0.301 0.000 0.900 44 N CB 0.616 38.998 38.487 -0.176 0.000 1.055 44 N HN 0.325 nan 8.380 nan 0.000 0.515 45 S N -0.715 114.509 115.700 -0.793 0.000 2.588 45 S HA 0.751 5.221 4.470 -0.000 0.000 0.269 45 S C -1.476 172.487 174.600 -1.062 0.000 1.157 45 S CA -0.831 56.927 58.200 -0.737 0.000 0.824 45 S CB 1.264 64.281 63.200 -0.305 0.000 1.126 45 S HN 0.026 nan 8.310 nan 0.000 0.464 46 F N -0.046 119.815 119.950 -0.148 0.000 2.599 46 F HA 0.880 5.407 4.527 0.000 0.000 0.311 46 F C 0.417 176.013 175.800 -0.340 0.000 1.076 46 F CA -0.394 57.421 58.000 -0.309 0.000 0.937 46 F CB 2.419 41.118 39.000 -0.503 0.000 1.282 46 F HN 0.906 nan 8.300 nan 0.000 0.460 47 T N 0.944 115.304 114.554 -0.323 0.000 2.739 47 T HA 0.797 5.147 4.350 -0.000 0.000 0.303 47 T C -2.116 172.247 174.700 -0.562 0.000 1.389 47 T CA -0.628 61.288 62.100 -0.307 0.000 1.001 47 T CB 0.901 69.774 68.868 0.008 0.000 1.436 47 T HN 0.340 nan 8.240 nan 0.000 0.500 48 F N 1.382 121.342 119.950 0.016 0.000 2.601 48 F HA 0.521 5.048 4.527 -0.000 0.000 0.309 48 F C -0.215 175.392 175.800 -0.322 0.000 1.089 48 F CA -0.983 56.961 58.000 -0.094 0.000 0.940 48 F CB 1.810 40.588 39.000 -0.371 0.000 1.273 48 F HN 0.682 nan 8.300 nan 0.000 0.450 49 D N -0.666 119.579 120.400 -0.259 0.000 2.487 49 D HA 0.363 5.003 4.640 -0.000 0.000 0.262 49 D C 0.589 176.737 176.300 -0.254 0.000 1.130 49 D CA -0.671 52.885 54.000 -0.740 0.000 1.038 49 D CB 0.736 41.004 40.800 -0.887 0.000 1.142 49 D HN 0.316 nan 8.370 nan 0.000 0.575 50 S N -1.042 114.534 115.700 -0.206 0.000 2.382 50 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 50 S C 1.988 176.570 174.600 -0.031 0.000 1.027 50 S CA 1.724 59.887 58.200 -0.060 0.000 0.991 50 S CB -1.036 62.153 63.200 -0.020 0.000 0.823 50 S HN 0.830 nan 8.310 nan 0.000 0.469 51 T N 0.314 114.843 114.554 -0.042 0.000 2.833 51 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 51 T C 0.905 175.605 174.700 -0.000 0.000 1.054 51 T CA 1.285 63.373 62.100 -0.019 0.000 1.135 51 T CB -0.732 68.122 68.868 -0.023 0.000 0.869 51 T HN 0.284 nan 8.240 nan 0.000 0.466 52 N N 1.163 119.874 118.700 0.018 0.000 2.727 52 N HA -0.136 4.604 4.740 -0.000 0.000 0.251 52 N C -1.366 174.192 175.510 0.080 0.000 1.040 52 N CA 0.664 53.772 53.050 0.095 0.000 0.712 52 N CB -1.394 37.149 38.487 0.092 0.000 0.912 52 N HN 0.741 nan 8.380 nan 0.000 0.545 53 K N 0.231 120.652 120.400 0.034 0.000 2.292 53 K HA 0.687 5.007 4.320 -0.000 0.000 0.257 53 K C 0.928 177.510 176.600 -0.030 0.000 0.940 53 K CA -0.188 56.103 56.287 0.006 0.000 0.811 53 K CB 1.311 33.779 32.500 -0.052 0.000 1.120 53 K HN 0.354 nan 8.250 nan 0.000 0.428 54 G N 2.035 110.856 108.800 0.036 0.000 2.598 54 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.269 54 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.269 54 G C -0.601 174.367 174.900 0.114 0.000 1.289 54 G CA 0.462 45.568 45.100 0.010 0.000 0.926 54 G HN 0.737 nan 8.290 nan 0.000 0.567 55 F N -3.242 116.594 119.950 -0.191 0.000 2.779 55 F HA 0.808 5.335 4.527 -0.000 0.000 0.316 55 F C -1.134 174.358 175.800 -0.514 0.000 1.164 55 F CA -2.379 55.398 58.000 -0.371 0.000 0.924 55 F CB 0.759 39.540 39.000 -0.366 0.000 1.348 55 F HN 0.657 nan 8.300 nan 0.000 0.467 56 Y N -0.249 120.019 120.300 -0.053 0.000 2.485 56 Y HA 0.694 5.244 4.550 -0.000 0.000 0.345 56 Y C 0.067 176.037 175.900 0.117 0.000 0.998 56 Y CA -0.921 57.146 58.100 -0.055 0.000 1.059 56 Y CB 2.365 40.723 38.460 -0.170 0.000 1.234 56 Y HN 0.909 nan 8.280 nan 0.000 0.461 57 T N 1.196 115.885 114.554 0.225 0.000 2.932 57 T HA 0.512 4.862 4.350 -0.000 0.000 0.318 57 T C -1.293 173.357 174.700 -0.083 0.000 1.265 57 T CA -0.829 61.279 62.100 0.013 0.000 1.036 57 T CB 0.700 69.669 68.868 0.168 0.000 1.209 57 T HN 0.669 nan 8.240 nan 0.000 0.484 58 S N 2.400 117.967 115.700 -0.222 0.000 2.541 58 S HA 0.859 5.329 4.470 -0.000 0.000 0.283 58 S C 0.231 174.700 174.600 -0.218 0.000 1.196 58 S CA -0.478 57.600 58.200 -0.202 0.000 1.062 58 S CB 1.225 64.284 63.200 -0.234 0.000 1.009 58 S HN 1.232 nan 8.310 nan 0.000 0.502 59 V N 0.077 119.888 119.914 -0.173 0.000 3.156 59 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 59 V C 1.031 177.072 176.094 -0.089 0.000 1.208 59 V CA -0.881 61.336 62.300 -0.138 0.000 1.063 59 V CB 1.312 33.071 31.823 -0.106 0.000 1.098 59 V HN 0.795 nan 8.190 nan 0.000 0.452 60 Q N 1.478 121.271 119.800 -0.012 0.000 2.119 60 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 60 Q C 1.411 177.456 176.000 0.075 0.000 0.972 60 Q CA 2.474 58.306 55.803 0.048 0.000 0.847 60 Q CB -0.531 28.317 28.738 0.184 0.000 0.903 60 Q HN 1.049 nan 8.270 nan 0.000 0.433 61 D N -1.774 118.692 120.400 0.111 0.000 2.338 61 D HA 0.078 4.718 4.640 -0.000 0.000 0.239 61 D C 1.009 177.527 176.300 0.362 0.000 1.095 61 D CA 0.830 54.953 54.000 0.204 0.000 0.888 61 D CB -0.303 40.638 40.800 0.234 0.000 0.899 61 D HN 0.419 nan 8.370 nan 0.000 0.525 62 G N -0.156 108.762 108.800 0.196 0.000 2.213 62 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 62 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 62 G C 0.458 175.324 174.900 -0.056 0.000 0.991 62 G CA -0.101 45.108 45.100 0.182 0.000 0.629 62 G HN 0.472 nan 8.290 nan 0.000 0.517 63 R N -0.112 120.279 120.500 -0.181 0.000 2.679 63 R HA 0.557 4.897 4.340 -0.000 0.000 0.269 63 R C 0.345 176.471 176.300 -0.289 0.000 1.076 63 R CA 0.187 56.038 56.100 -0.415 0.000 1.160 63 R CB 1.018 31.078 30.300 -0.400 0.000 1.054 63 R HN 0.136 nan 8.270 nan 0.000 0.507 67 Y N 4.903 124.651 120.300 -0.919 0.000 2.385 67 Y HA 0.246 4.796 4.550 0.000 0.000 0.341 67 Y C 0.851 176.274 175.900 -0.795 0.000 0.965 67 Y CA -0.193 57.241 58.100 -1.111 0.000 1.180 67 Y CB 1.226 38.583 38.460 -1.839 0.000 1.139 67 Y HN 0.654 nan 8.280 nan 0.000 0.502 68 E N 3.813 123.474 120.200 -0.898 0.000 2.051 68 E HA 0.215 4.565 4.350 -0.000 0.000 0.189 68 E C 0.757 176.933 176.600 -0.705 0.000 0.979 68 E CA 0.955 56.966 56.400 -0.649 0.000 0.803 68 E CB 0.161 29.596 29.700 -0.441 0.000 0.761 68 E HN 0.801 nan 8.360 nan 0.000 0.451 69 G N -0.037 108.119 108.800 -1.073 0.000 2.322 69 G HA2 0.159 4.119 3.960 -0.000 0.000 0.295 69 G HA3 0.159 4.119 3.960 -0.000 0.000 0.295 69 G C -2.606 171.840 174.900 -0.757 0.000 1.369 69 G CA -0.753 43.867 45.100 -0.800 0.000 0.821 69 G HN -0.256 nan 8.290 nan 0.000 0.536 70 P HA -0.025 nan 4.420 nan 0.000 0.218 70 P C 1.324 178.577 177.300 -0.078 0.000 1.149 70 P CA 1.426 64.502 63.100 -0.040 0.000 0.817 70 P CB 0.048 31.778 31.700 0.051 0.000 0.785 71 N N -1.205 117.427 118.700 -0.113 0.000 2.300 71 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 71 N C 1.491 176.934 175.510 -0.111 0.000 1.016 71 N CA 0.972 53.973 53.050 -0.082 0.000 0.876 71 N CB -0.178 38.267 38.487 -0.071 0.000 0.979 71 N HN 0.143 nan 8.380 nan 0.000 0.432 72 S N -0.041 115.541 115.700 -0.195 0.000 2.439 72 S HA 0.287 4.757 4.470 -0.000 0.000 0.224 72 S C 1.308 175.782 174.600 -0.210 0.000 1.029 72 S CA 0.174 58.255 58.200 -0.198 0.000 0.946 72 S CB 0.005 63.063 63.200 -0.236 0.000 0.797 72 S HN 0.561 nan 8.310 nan 0.000 0.504 73 G N 1.361 109.964 108.800 -0.328 0.000 2.632 73 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.224 73 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.224 73 G C -0.686 174.030 174.900 -0.307 0.000 1.341 73 G CA -0.622 44.354 45.100 -0.207 0.000 0.880 73 G HN 0.326 nan 8.290 nan 0.000 0.566 74 F N 0.595 120.569 119.950 0.041 0.000 2.404 74 F HA 0.592 5.119 4.527 0.000 0.000 0.339 74 F C 1.087 176.867 175.800 -0.033 0.000 1.105 74 F CA 0.186 58.204 58.000 0.030 0.000 1.087 74 F CB 1.925 40.973 39.000 0.080 0.000 1.143 74 F HN 0.623 nan 8.300 nan 0.000 0.491 75 V N -0.900 119.076 119.914 0.103 0.000 3.001 75 V HA 0.572 4.692 4.120 -0.000 0.000 0.314 75 V C -0.821 175.297 176.094 0.040 0.000 1.099 75 V CA -1.196 61.138 62.300 0.056 0.000 0.989 75 V CB 1.777 33.605 31.823 0.008 0.000 1.040 75 V HN 0.470 nan 8.190 nan 0.000 0.434 76 D N 1.009 121.408 120.400 -0.002 0.000 2.455 76 D HA 0.293 4.933 4.640 -0.000 0.000 0.241 76 D C -0.159 176.103 176.300 -0.063 0.000 1.138 76 D CA 0.378 54.304 54.000 -0.122 0.000 0.877 76 D CB 1.145 41.857 40.800 -0.146 0.000 1.187 76 D HN 0.674 nan 8.370 nan 0.000 0.451 77 F N 1.561 121.306 119.950 -0.341 0.000 2.532 77 F HA 0.491 5.018 4.527 -0.000 0.000 0.276 77 F C -0.007 175.540 175.800 -0.422 0.000 0.911 77 F CA 0.357 58.211 58.000 -0.243 0.000 1.196 77 F CB 0.082 39.064 39.000 -0.030 0.000 1.087 77 F HN 0.377 nan 8.300 nan 0.000 0.775 78 A N -1.001 121.394 122.820 -0.709 0.000 2.569 78 A HA 0.712 5.032 4.320 -0.000 0.000 0.290 78 A C -2.238 174.663 177.584 -1.139 0.000 1.136 78 A CA -0.401 51.090 52.037 -0.911 0.000 0.710 78 A CB 0.700 19.308 19.000 -0.653 0.000 1.303 78 A HN 0.221 nan 8.150 nan 0.000 0.413 79 Y N -0.851 119.164 120.300 -0.475 0.000 2.386 79 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 79 Y C 0.976 176.699 175.900 -0.295 0.000 1.002 79 Y CA -0.198 57.642 58.100 -0.434 0.000 1.068 79 Y CB 1.856 39.992 38.460 -0.540 0.000 1.203 79 Y HN 0.805 nan 8.280 nan 0.000 0.443 80 A N 1.401 124.162 122.820 -0.098 0.000 1.898 80 A HA -0.074 4.247 4.320 -0.000 0.000 0.216 80 A C 1.378 178.774 177.584 -0.312 0.000 1.181 80 A CA 1.262 53.228 52.037 -0.118 0.000 0.620 80 A CB -0.452 18.536 19.000 -0.019 0.000 0.819 80 A HN 0.560 nan 8.150 nan 0.000 0.442 81 S N 0.382 115.815 115.700 -0.446 0.000 2.498 81 S HA 0.277 4.747 4.470 -0.000 0.000 0.281 81 S C -1.599 172.781 174.600 -0.366 0.000 1.265 81 S CA -1.224 56.446 58.200 -0.884 0.000 1.071 81 S CB 0.673 63.604 63.200 -0.449 0.000 0.894 81 S HN 0.150 nan 8.310 nan 0.000 0.491 82 P HA -0.046 nan 4.420 nan 0.000 0.226 82 P C -0.439 176.300 177.300 -0.935 0.000 1.146 82 P CA 1.206 63.824 63.100 -0.805 0.000 0.773 82 P CB -0.052 30.971 31.700 -1.129 0.000 0.772 83 Y N -5.356 114.917 120.300 -0.045 0.000 2.682 83 Y HA 0.301 4.851 4.550 0.000 0.000 0.251 83 Y C 0.583 176.508 175.900 0.043 0.000 1.172 83 Y CA -1.535 56.550 58.100 -0.025 0.000 1.186 83 Y CB -0.943 37.499 38.460 -0.030 0.000 1.216 83 Y HN -0.145 nan 8.280 nan 0.000 0.540 84 W N 3.517 124.817 121.300 -0.001 0.000 2.409 84 W HA 0.016 4.676 4.660 0.000 0.000 0.338 84 W C -0.042 176.446 176.519 -0.053 0.000 1.273 84 W CA 0.694 58.023 57.345 -0.026 0.000 1.299 84 W CB 0.236 29.618 29.460 -0.131 0.000 1.192 84 W HN 0.209 nan 8.180 nan 0.000 0.565 85 N N 4.328 122.698 118.700 -0.550 0.000 2.371 85 N HA 0.124 4.864 4.740 -0.000 0.000 0.291 85 N C 0.683 175.727 175.510 -0.777 0.000 1.053 85 N CA -0.647 52.159 53.050 -0.407 0.000 0.870 85 N CB 1.393 39.752 38.487 -0.213 0.000 1.503 85 N HN 0.505 nan 8.380 nan 0.000 0.485 86 K N 3.134 123.258 120.400 -0.460 0.000 2.025 86 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 86 K C 1.611 178.062 176.600 -0.249 0.000 1.049 86 K CA 1.645 57.707 56.287 -0.376 0.000 0.933 86 K CB -0.225 32.312 32.500 0.062 0.000 0.714 86 K HN 0.613 nan 8.250 nan 0.000 0.438 87 A N 0.852 123.594 122.820 -0.130 0.000 1.884 87 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 87 A C 2.082 179.626 177.584 -0.066 0.000 1.197 87 A CA 1.861 53.859 52.037 -0.064 0.000 0.637 87 A CB -0.985 18.003 19.000 -0.021 0.000 0.827 87 A HN 0.565 nan 8.150 nan 0.000 0.450 88 F N -0.786 119.016 119.950 -0.247 0.000 2.293 88 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 88 F C 2.228 177.864 175.800 -0.272 0.000 1.089 88 F CA 1.426 59.289 58.000 -0.227 0.000 1.377 88 F CB -0.068 38.802 39.000 -0.216 0.000 1.051 88 F HN 0.292 nan 8.300 nan 0.000 0.511 89 c N -0.476 117.881 118.600 -0.404 0.000 2.535 89 c HA 0.097 4.667 4.570 -0.000 0.000 0.310 89 c C 0.978 174.926 174.090 -0.236 0.000 1.344 89 c CA -0.346 55.689 56.329 -0.490 0.000 1.831 89 c CB -0.783 41.112 42.510 -1.024 0.000 2.284 89 c HN 0.337 nan 8.230 nan 0.000 0.523 90 E N 1.670 121.761 120.200 -0.182 0.000 2.415 90 E HA -0.009 4.341 4.350 -0.000 0.000 0.263 90 E C -0.050 176.587 176.600 0.061 0.000 0.995 90 E CA 0.400 56.901 56.400 0.168 0.000 0.915 90 E CB -0.102 29.749 29.700 0.251 0.000 0.951 90 E HN 0.561 nan 8.360 nan 0.000 0.449 91 N N 1.558 120.317 118.700 0.098 0.000 2.800 91 N HA -0.242 4.498 4.740 -0.000 0.000 0.250 91 N C -0.662 174.831 175.510 -0.029 0.000 1.078 91 N CA 0.677 53.746 53.050 0.031 0.000 0.804 91 N CB -0.932 37.563 38.487 0.013 0.000 1.135 91 N HN 0.534 nan 8.380 nan 0.000 0.565 92 S N -0.414 115.255 115.700 -0.052 0.000 2.572 92 S HA 0.290 4.760 4.470 -0.000 0.000 0.279 92 S C 1.382 175.929 174.600 -0.088 0.000 1.341 92 S CA 0.542 58.671 58.200 -0.119 0.000 1.043 92 S CB 1.456 64.537 63.200 -0.198 0.000 0.887 92 S HN 0.298 nan 8.310 nan 0.000 0.516 93 T N -1.019 113.466 114.554 -0.114 0.000 3.044 93 T HA 0.180 4.530 4.350 -0.000 0.000 0.260 93 T C -0.002 174.647 174.700 -0.084 0.000 1.019 93 T CA -0.050 61.983 62.100 -0.111 0.000 0.921 93 T CB -0.212 68.557 68.868 -0.164 0.000 1.053 93 T HN 0.662 nan 8.240 nan 0.000 0.533 94 D N 1.122 121.460 120.400 -0.103 0.000 2.277 94 D HA 0.579 5.219 4.640 -0.000 0.000 0.249 94 D C 1.167 177.425 176.300 -0.070 0.000 1.134 94 D CA -0.271 53.676 54.000 -0.090 0.000 0.863 94 D CB 1.570 42.299 40.800 -0.119 0.000 1.143 94 D HN 0.122 nan 8.370 nan 0.000 0.458 95 A N 4.202 127.001 122.820 -0.036 0.000 2.016 95 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 95 A C 1.626 179.188 177.584 -0.037 0.000 1.162 95 A CA 0.574 52.602 52.037 -0.015 0.000 0.662 95 A CB -0.255 18.753 19.000 0.013 0.000 0.812 95 A HN 0.594 nan 8.150 nan 0.000 0.450 96 E N 0.657 120.836 120.200 -0.036 0.000 2.409 96 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 96 E C 1.302 177.883 176.600 -0.031 0.000 1.024 96 E CA 0.692 57.074 56.400 -0.029 0.000 0.861 96 E CB -0.204 29.492 29.700 -0.006 0.000 0.788 96 E HN 0.637 nan 8.360 nan 0.000 0.521 97 K N 0.336 120.699 120.400 -0.061 0.000 2.365 97 K HA 0.062 4.382 4.320 -0.000 0.000 0.197 97 K C 1.986 178.560 176.600 -0.042 0.000 1.042 97 K CA 0.105 56.369 56.287 -0.040 0.000 0.987 97 K CB 0.130 32.468 32.500 -0.270 0.000 0.779 97 K HN -0.035 nan 8.250 nan 0.000 0.484 98 R N 0.733 121.146 120.500 -0.145 0.000 2.091 98 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 98 R C -0.932 175.027 176.300 -0.568 0.000 1.136 98 R CA 1.352 57.283 56.100 -0.281 0.000 0.959 98 R CB -1.186 28.930 30.300 -0.308 0.000 0.856 98 R HN 0.125 nan 8.270 nan 0.000 0.437 99 P HA -0.183 nan 4.420 nan 0.000 0.218 99 P C 1.018 178.270 177.300 -0.081 0.000 1.148 99 P CA 1.005 63.766 63.100 -0.564 0.000 0.822 99 P CB 0.110 31.638 31.700 -0.287 0.000 0.784 100 L N -1.363 119.885 121.223 0.041 0.000 2.145 100 L HA -0.019 4.321 4.340 -0.000 0.000 0.201 100 L C 1.817 178.866 176.870 0.298 0.000 1.075 100 L CA 1.670 56.626 54.840 0.194 0.000 0.773 100 L CB -0.988 41.134 42.059 0.106 0.000 0.936 100 L HN 0.037 nan 8.230 nan 0.000 0.451 101 c N 0.552 119.286 118.600 0.222 0.000 2.450 101 c HA 0.307 4.877 4.570 -0.000 0.000 0.279 101 c C 1.443 175.744 174.090 0.353 0.000 1.335 101 c CA 0.526 57.010 56.329 0.258 0.000 1.749 101 c CB -1.255 41.350 42.510 0.160 0.000 1.963 101 c HN 0.793 nan 8.230 nan 0.000 0.501 102 G N 0.108 109.111 108.800 0.338 0.000 2.814 102 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.677 102 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.677 102 G C -0.710 174.382 174.900 0.320 0.000 1.429 102 G CA -0.506 44.858 45.100 0.440 0.000 0.868 102 G HN 0.431 nan 8.290 nan 0.000 0.553 103 R N 0.221 120.941 120.500 0.367 0.000 2.512 103 R HA 0.538 4.878 4.340 -0.000 0.000 0.291 103 R C -0.588 175.749 176.300 0.061 0.000 1.097 103 R CA -0.372 55.820 56.100 0.153 0.000 0.940 103 R CB 1.323 31.741 30.300 0.197 0.000 1.198 103 R HN 0.721 nan 8.270 nan 0.000 0.429 104 T N 4.436 118.927 114.554 -0.104 0.000 2.806 104 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 104 T C 0.680 175.186 174.700 -0.324 0.000 0.966 104 T CA 0.001 62.046 62.100 -0.092 0.000 1.060 104 T CB 0.596 69.413 68.868 -0.085 0.000 0.927 104 T HN 0.414 nan 8.240 nan 0.000 0.485 105 Y N 0.899 121.181 120.300 -0.031 0.000 2.503 105 Y HA 0.267 4.817 4.550 0.000 0.000 0.278 105 Y C 1.086 176.852 175.900 -0.224 0.000 1.111 105 Y CA -0.159 57.838 58.100 -0.172 0.000 1.270 105 Y CB 0.745 39.030 38.460 -0.292 0.000 1.063 105 Y HN 0.492 nan 8.280 nan 0.000 0.548 106 D N -0.610 119.760 120.400 -0.050 0.000 2.663 106 D HA 0.416 5.056 4.640 -0.000 0.000 0.233 106 D C -1.447 174.824 176.300 -0.049 0.000 1.240 106 D CA -0.462 53.502 54.000 -0.060 0.000 0.774 106 D CB 1.956 42.750 40.800 -0.010 0.000 1.443 106 D HN 0.026 nan 8.370 nan 0.000 0.441 107 I N -1.409 119.130 120.570 -0.052 0.000 2.802 107 I HA 0.755 4.925 4.170 -0.000 0.000 0.298 107 I C -1.133 174.976 176.117 -0.012 0.000 1.176 107 I CA -0.710 60.559 61.300 -0.051 0.000 1.025 107 I CB 2.295 40.242 38.000 -0.089 0.000 1.243 107 I HN 0.216 nan 8.210 nan 0.000 0.424 108 S N 3.303 119.005 115.700 0.005 0.000 2.649 108 S HA 0.491 4.961 4.470 -0.000 0.000 0.274 108 S C -1.423 173.225 174.600 0.080 0.000 1.176 108 S CA -0.342 57.900 58.200 0.070 0.000 0.988 108 S CB 0.903 64.158 63.200 0.090 0.000 1.071 108 S HN 0.571 nan 8.310 nan 0.000 0.478 109 Y N 3.819 124.129 120.300 0.017 0.000 2.411 109 Y HA 0.306 4.856 4.550 0.000 0.000 0.333 109 Y C 0.955 176.912 175.900 0.095 0.000 1.186 109 Y CA 0.451 58.563 58.100 0.019 0.000 1.381 109 Y CB 0.690 39.130 38.460 -0.034 0.000 1.273 109 Y HN 0.662 nan 8.280 nan 0.000 0.546 110 N N 4.816 123.683 118.700 0.277 0.000 2.462 110 N HA 0.097 4.837 4.740 -0.000 0.000 0.242 110 N C 0.172 175.849 175.510 0.277 0.000 1.010 110 N CA 0.131 53.336 53.050 0.257 0.000 0.939 110 N CB 0.657 39.305 38.487 0.270 0.000 1.127 110 N HN 0.818 nan 8.380 nan 0.000 0.509 111 L N 2.876 124.225 121.223 0.211 0.000 2.005 111 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 111 L C 2.581 179.525 176.870 0.123 0.000 1.072 111 L CA 1.210 56.142 54.840 0.154 0.000 0.744 111 L CB -0.426 41.689 42.059 0.093 0.000 0.895 111 L HN 0.660 nan 8.230 nan 0.000 0.433 112 Q N 1.600 121.462 119.800 0.105 0.000 2.112 112 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 112 Q C 0.971 177.023 176.000 0.087 0.000 0.987 112 Q CA 2.250 58.102 55.803 0.082 0.000 0.858 112 Q CB -0.567 28.213 28.738 0.070 0.000 0.905 112 Q HN 0.799 nan 8.270 nan 0.000 0.420 113 N N -0.763 118.002 118.700 0.108 0.000 2.234 113 N HA 0.037 4.777 4.740 -0.000 0.000 0.227 113 N C -0.559 175.017 175.510 0.110 0.000 1.151 113 N CA 0.031 53.137 53.050 0.095 0.000 0.865 113 N CB 0.120 38.656 38.487 0.081 0.000 1.066 113 N HN 0.072 nan 8.380 nan 0.000 0.515 114 N N 1.497 120.296 118.700 0.164 0.000 2.686 114 N HA -0.199 4.541 4.740 -0.000 0.000 0.261 114 N C -1.174 174.450 175.510 0.189 0.000 1.001 114 N CA 0.931 54.133 53.050 0.254 0.000 0.764 114 N CB -0.666 37.929 38.487 0.179 0.000 0.898 114 N HN 0.637 nan 8.380 nan 0.000 0.544 118 I N 3.813 124.344 120.570 -0.064 0.000 2.569 118 I HA 0.707 4.877 4.170 -0.000 0.000 0.296 118 I C -0.906 175.179 176.117 -0.054 0.000 1.028 118 I CA -1.310 59.949 61.300 -0.068 0.000 1.082 118 I CB 2.031 39.972 38.000 -0.099 0.000 1.264 118 I HN 0.353 nan 8.210 nan 0.000 0.429 119 V N 1.623 121.528 119.914 -0.014 0.000 2.444 119 V HA 0.613 4.733 4.120 -0.000 0.000 0.294 119 V C -0.983 175.183 176.094 0.120 0.000 1.022 119 V CA -0.396 61.922 62.300 0.029 0.000 0.850 119 V CB 1.585 33.438 31.823 0.051 0.000 0.992 119 V HN 0.752 nan 8.190 nan 0.000 0.426 120 D N 3.245 123.742 120.400 0.162 0.000 2.481 120 D HA 0.231 4.871 4.640 -0.000 0.000 0.244 120 D C 0.780 177.232 176.300 0.253 0.000 1.057 120 D CA -0.332 53.806 54.000 0.230 0.000 0.848 120 D CB 2.684 43.613 40.800 0.215 0.000 1.388 120 D HN 0.729 nan 8.370 nan 0.000 0.475 121 C N 3.465 122.942 119.300 0.295 0.000 2.419 121 C HA -0.085 4.375 4.460 -0.000 0.000 0.281 121 C C 1.555 176.304 174.990 -0.402 0.000 1.336 121 C CA 0.665 59.674 59.018 -0.014 0.000 1.770 121 C CB -1.259 26.286 27.740 -0.324 0.000 1.929 121 C HN 0.669 nan 8.230 nan 0.000 0.509 122 Y N -2.991 117.313 120.300 0.007 0.000 2.444 122 Y HA 0.277 4.827 4.550 -0.000 0.000 0.252 122 Y C 1.508 176.904 175.900 -0.841 0.000 1.091 122 Y CA 0.343 58.275 58.100 -0.281 0.000 1.276 122 Y CB -0.023 38.340 38.460 -0.163 0.000 1.170 122 Y HN 0.280 nan 8.280 nan 0.000 0.517 123 Y N -1.264 118.861 120.300 -0.293 0.000 2.500 123 Y HA 0.217 4.767 4.550 0.000 0.000 0.246 123 Y C 0.336 176.091 175.900 -0.241 0.000 1.146 123 Y CA -0.527 57.392 58.100 -0.303 0.000 1.230 123 Y CB 0.123 38.570 38.460 -0.021 0.000 1.214 123 Y HN 0.017 nan 8.280 nan 0.000 0.526 124 H N -1.409 117.805 119.070 0.241 0.000 1.452 124 H HA -0.251 4.305 4.556 -0.000 0.000 0.090 124 H C -0.432 174.944 175.328 0.081 0.000 1.372 124 H CA 0.340 56.511 56.048 0.205 0.000 1.901 124 H CB -1.242 28.723 29.762 0.338 0.000 2.257 124 H HN 0.148 nan 8.280 nan 0.000 0.961 125 L N 2.247 123.551 121.223 0.135 0.000 2.319 125 L HA 0.459 4.799 4.340 -0.000 0.000 0.280 125 L C 0.519 177.326 176.870 -0.106 0.000 1.099 125 L CA 0.892 55.639 54.840 -0.156 0.000 0.828 125 L CB 0.484 42.230 42.059 -0.522 0.000 1.150 125 L HN 0.761 nan 8.230 nan 0.000 0.442 126 S N 3.759 119.385 115.700 -0.124 0.000 2.794 126 S HA 0.878 5.348 4.470 -0.000 0.000 0.299 126 S C -0.915 173.550 174.600 -0.225 0.000 1.179 126 S CA -0.663 57.453 58.200 -0.140 0.000 0.838 126 S CB 1.575 64.727 63.200 -0.080 0.000 1.206 126 S HN 0.707 nan 8.310 nan 0.000 0.523 127 V N -0.275 119.463 119.914 -0.294 0.000 3.087 127 V HA 0.888 5.008 4.120 -0.000 0.000 0.306 127 V C -1.518 174.362 176.094 -0.357 0.000 1.187 127 V CA -0.465 61.546 62.300 -0.481 0.000 0.999 127 V CB 1.975 33.340 31.823 -0.763 0.000 1.049 127 V HN 1.086 nan 8.190 nan 0.000 0.431 128 V N 3.762 123.443 119.914 -0.387 0.000 3.049 128 V HA 0.913 5.033 4.120 -0.000 0.000 0.309 128 V C 0.461 176.383 176.094 -0.287 0.000 1.148 128 V CA 0.364 62.476 62.300 -0.313 0.000 0.990 128 V CB 2.209 33.823 31.823 -0.349 0.000 1.039 128 V HN 1.210 nan 8.190 nan 0.000 0.430 129 G N 1.799 110.474 108.800 -0.208 0.000 2.616 129 G HA2 0.338 4.298 3.960 -0.000 0.000 0.268 129 G HA3 0.338 4.298 3.960 -0.000 0.000 0.268 129 G C 1.171 176.052 174.900 -0.032 0.000 1.213 129 G CA 0.315 45.344 45.100 -0.119 0.000 0.926 129 G HN 1.441 nan 8.290 nan 0.000 0.523 130 S N -0.818 114.929 115.700 0.078 0.000 2.469 130 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 130 S C 1.586 176.364 174.600 0.296 0.000 0.998 130 S CA 1.622 59.972 58.200 0.250 0.000 0.957 130 S CB -0.144 63.180 63.200 0.208 0.000 0.764 130 S HN 0.755 nan 8.310 nan 0.000 0.514 131 E N 1.496 121.758 120.200 0.103 0.000 2.479 131 E HA 0.317 4.667 4.350 -0.000 0.000 0.193 131 E C 1.241 177.754 176.600 -0.145 0.000 1.049 131 E CA 0.442 56.877 56.400 0.058 0.000 0.870 131 E CB -0.759 28.949 29.700 0.012 0.000 0.944 131 E HN 0.627 nan 8.360 nan 0.000 0.492 132 G N 0.710 109.209 108.800 -0.502 0.000 2.593 132 G HA2 0.023 3.983 3.960 -0.000 0.000 0.237 132 G HA3 0.023 3.983 3.960 -0.000 0.000 0.237 132 G C 0.514 175.062 174.900 -0.587 0.000 1.312 132 G CA 0.307 44.706 45.100 -1.168 0.000 0.896 132 G HN 1.180 nan 8.290 nan 0.000 0.574 133 G N -2.293 106.184 108.800 -0.539 0.000 2.548 133 G HA2 0.204 4.164 3.960 -0.000 0.000 0.208 133 G HA3 0.204 4.164 3.960 -0.000 0.000 0.208 133 G C -0.150 174.622 174.900 -0.212 0.000 1.308 133 G CA 0.412 45.365 45.100 -0.245 0.000 0.924 133 G HN 1.743 nan 8.290 nan 0.000 0.540 134 H N 0.737 119.784 119.070 -0.039 0.000 2.764 134 H HA 0.504 5.060 4.556 -0.000 0.000 0.341 134 H C 1.069 176.307 175.328 -0.151 0.000 1.072 134 H CA 0.517 56.521 56.048 -0.073 0.000 1.444 134 H CB 1.063 30.739 29.762 -0.144 0.000 1.458 134 H HN 0.953 nan 8.280 nan 0.000 0.572 135 A N 3.021 125.799 122.820 -0.070 0.000 2.287 135 A HA 0.268 4.588 4.320 -0.000 0.000 0.273 135 A C 0.264 177.792 177.584 -0.094 0.000 1.091 135 A CA -0.516 51.445 52.037 -0.127 0.000 0.817 135 A CB 0.318 19.226 19.000 -0.153 0.000 1.069 135 A HN 0.691 nan 8.150 nan 0.000 0.492 136 T N 1.961 116.447 114.554 -0.112 0.000 2.743 136 T HA 0.313 4.663 4.350 -0.000 0.000 0.293 136 T C 0.155 174.813 174.700 -0.070 0.000 0.945 136 T CA -0.042 62.010 62.100 -0.080 0.000 1.030 136 T CB 0.626 69.442 68.868 -0.087 0.000 0.912 136 T HN 0.668 nan 8.240 nan 0.000 0.483 137 Q N 2.995 122.785 119.800 -0.017 0.000 2.364 137 Q HA 0.230 4.570 4.340 -0.000 0.000 0.267 137 Q C 0.264 176.255 176.000 -0.014 0.000 0.999 137 Q CA 0.011 55.824 55.803 0.016 0.000 0.886 137 Q CB 0.434 29.228 28.738 0.095 0.000 1.243 137 Q HN 0.708 nan 8.270 nan 0.000 0.415 138 L N 1.849 123.033 121.223 -0.063 0.000 2.624 138 L HA 0.498 4.838 4.340 -0.000 0.000 0.222 138 L C -0.091 176.745 176.870 -0.055 0.000 1.046 138 L CA 0.181 54.925 54.840 -0.159 0.000 0.872 138 L CB 0.794 42.544 42.059 -0.516 0.000 1.190 138 L HN 0.678 nan 8.230 nan 0.000 0.487 139 A N -0.531 122.310 122.820 0.034 0.000 2.532 139 A HA 0.483 4.803 4.320 -0.000 0.000 0.296 139 A C 0.069 177.836 177.584 0.305 0.000 1.058 139 A CA 0.140 52.294 52.037 0.196 0.000 0.729 139 A CB 0.782 19.977 19.000 0.325 0.000 1.285 139 A HN 0.119 nan 8.150 nan 0.000 0.396 140 T N -2.026 112.544 114.554 0.027 0.000 3.040 140 T HA 0.544 4.894 4.350 -0.000 0.000 0.266 140 T C 0.498 174.573 174.700 -1.041 0.000 1.005 140 T CA 0.703 62.661 62.100 -0.236 0.000 0.906 140 T CB -0.446 68.367 68.868 -0.092 0.000 1.082 140 T HN 2.187 nan 8.240 nan 0.000 0.531 141 S N -0.460 114.509 115.700 -1.219 0.000 2.615 141 S HA 0.686 5.156 4.470 -0.000 0.000 0.268 141 S C -2.116 172.073 174.600 -0.686 0.000 1.146 141 S CA -0.482 56.955 58.200 -1.272 0.000 0.818 141 S CB 1.742 64.604 63.200 -0.564 0.000 1.111 141 S HN 0.614 nan 8.310 nan 0.000 0.465 142 V N 1.543 121.243 119.914 -0.356 0.000 2.851 142 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 142 V C -1.295 174.774 176.094 -0.042 0.000 1.129 142 V CA -0.065 62.201 62.300 -0.057 0.000 0.932 142 V CB 1.694 33.592 31.823 0.125 0.000 1.024 142 V HN 1.161 nan 8.190 nan 0.000 0.426 143 D N 4.315 124.702 120.400 -0.021 0.000 2.837 143 D HA -0.174 4.466 4.640 -0.000 0.000 0.230 143 D C 1.102 177.380 176.300 -0.036 0.000 1.152 143 D CA 1.908 55.897 54.000 -0.018 0.000 0.736 143 D CB -1.347 39.449 40.800 -0.007 0.000 1.084 143 D HN 1.798 nan 8.370 nan 0.000 0.429 144 G N -1.877 106.888 108.800 -0.058 0.000 2.162 144 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 144 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 144 G C 0.306 175.156 174.900 -0.083 0.000 0.976 144 G CA 0.330 45.391 45.100 -0.065 0.000 0.655 144 G HN 0.739 nan 8.290 nan 0.000 0.533 145 V N 2.792 122.646 119.914 -0.100 0.000 2.293 145 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 145 V C -1.524 174.469 176.094 -0.169 0.000 1.021 145 V CA -1.714 60.529 62.300 -0.095 0.000 0.815 145 V CB 1.478 33.274 31.823 -0.046 0.000 1.025 145 V HN 0.202 nan 8.190 nan 0.000 0.448 146 P HA 0.086 nan 4.420 nan 0.000 0.266 146 P C -0.435 176.752 177.300 -0.187 0.000 1.195 146 P CA -0.084 62.843 63.100 -0.289 0.000 0.768 146 P CB 0.434 32.031 31.700 -0.173 0.000 0.838 147 F N 2.228 122.085 119.950 -0.155 0.000 2.518 147 F HA 0.125 4.652 4.527 -0.000 0.000 0.359 147 F C 1.821 177.589 175.800 -0.053 0.000 1.118 147 F CA 0.214 58.157 58.000 -0.094 0.000 1.287 147 F CB 0.007 38.948 39.000 -0.099 0.000 1.132 147 F HN 0.331 nan 8.300 nan 0.000 0.587 148 K N 1.285 121.834 120.400 0.249 0.000 2.329 148 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 148 K C -0.720 176.031 176.600 0.252 0.000 1.085 148 K CA 0.427 56.830 56.287 0.192 0.000 0.961 148 K CB 0.365 32.940 32.500 0.124 0.000 0.971 148 K HN 0.600 nan 8.250 nan 0.000 0.502 149 W N 2.183 123.507 121.300 0.039 0.000 1.982 149 W HA 0.321 4.981 4.660 -0.000 0.000 0.299 149 W C -1.634 174.904 176.519 0.031 0.000 1.011 149 W CA -1.535 55.801 57.345 -0.015 0.000 1.324 149 W CB -0.183 29.233 29.460 -0.072 0.000 1.372 149 W HN -0.190 nan 8.180 nan 0.000 0.323 150 L N 4.103 125.541 121.223 0.358 0.000 2.506 150 L HA -0.043 4.297 4.340 -0.000 0.000 0.281 150 L C 0.494 177.542 176.870 0.297 0.000 1.228 150 L CA 0.885 55.852 54.840 0.213 0.000 0.850 150 L CB 0.380 42.534 42.059 0.159 0.000 1.110 150 L HN 0.474 nan 8.230 nan 0.000 0.496 151 Y N 1.047 121.351 120.300 0.006 0.000 2.855 151 Y HA 0.398 4.948 4.550 0.000 0.000 0.251 151 Y C 0.307 176.233 175.900 0.043 0.000 1.152 151 Y CA 0.222 58.293 58.100 -0.049 0.000 1.201 151 Y CB 0.677 38.911 38.460 -0.377 0.000 1.392 151 Y HN 0.545 nan 8.280 nan 0.000 0.470 152 A N 0.765 123.710 122.820 0.208 0.000 2.365 152 A HA 0.751 5.071 4.320 -0.000 0.000 0.318 152 A C -1.858 175.828 177.584 0.170 0.000 1.091 152 A CA -0.462 51.671 52.037 0.160 0.000 0.763 152 A CB 1.751 20.858 19.000 0.178 0.000 1.248 152 A HN 0.181 nan 8.150 nan 0.000 0.442 153 V N 0.862 120.860 119.914 0.140 0.000 2.969 153 V HA 0.850 4.970 4.120 -0.000 0.000 0.304 153 V C -0.791 175.381 176.094 0.130 0.000 1.192 153 V CA 0.444 62.836 62.300 0.152 0.000 0.962 153 V CB 2.336 34.210 31.823 0.086 0.000 1.045 153 V HN 1.481 nan 8.190 nan 0.000 0.428 154 T N 4.285 118.928 114.554 0.149 0.000 2.932 154 T HA 0.652 5.002 4.350 -0.000 0.000 0.318 154 T C -1.515 173.246 174.700 0.103 0.000 1.265 154 T CA -0.293 61.885 62.100 0.131 0.000 1.036 154 T CB 1.592 70.551 68.868 0.152 0.000 1.209 154 T HN 0.822 nan 8.240 nan 0.000 0.484 155 V N 3.818 123.772 119.914 0.066 0.000 2.394 155 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 155 V C 0.236 176.383 176.094 0.089 0.000 1.031 155 V CA -0.899 61.413 62.300 0.020 0.000 0.881 155 V CB 1.416 33.243 31.823 0.006 0.000 0.982 155 V HN 0.901 nan 8.190 nan 0.000 0.451 156 D N 4.245 124.717 120.400 0.121 0.000 2.359 156 D HA 0.097 4.737 4.640 -0.000 0.000 0.250 156 D C 1.271 177.618 176.300 0.077 0.000 1.264 156 D CA -0.068 54.009 54.000 0.129 0.000 0.911 156 D CB 1.230 42.166 40.800 0.226 0.000 1.056 156 D HN 0.502 nan 8.370 nan 0.000 0.499 157 Q N 3.493 123.332 119.800 0.064 0.000 2.152 157 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 157 Q C 1.813 177.845 176.000 0.053 0.000 0.985 157 Q CA 1.091 56.930 55.803 0.061 0.000 0.863 157 Q CB -0.182 28.589 28.738 0.055 0.000 0.904 157 Q HN 0.600 nan 8.270 nan 0.000 0.422 158 R N 0.641 121.169 120.500 0.046 0.000 2.066 158 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 158 R C 2.128 178.457 176.300 0.048 0.000 1.131 158 R CA 1.991 58.116 56.100 0.042 0.000 0.955 158 R CB -0.121 30.200 30.300 0.034 0.000 0.851 158 R HN 0.413 nan 8.270 nan 0.000 0.432 159 T N -3.789 110.800 114.554 0.059 0.000 3.054 159 T HA 0.206 4.556 4.350 -0.000 0.000 0.259 159 T C 1.440 176.162 174.700 0.037 0.000 1.092 159 T CA 0.664 62.797 62.100 0.054 0.000 1.121 159 T CB 0.405 69.319 68.868 0.076 0.000 0.912 159 T HN 0.477 nan 8.240 nan 0.000 0.489 160 G N 1.542 110.364 108.800 0.035 0.000 2.176 160 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 160 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 160 G C 0.076 174.945 174.900 -0.052 0.000 0.979 160 G CA 0.085 45.194 45.100 0.016 0.000 0.641 160 G HN 0.661 nan 8.290 nan 0.000 0.530 161 I N 0.695 121.227 120.570 -0.062 0.000 2.638 161 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 161 I C 0.609 176.534 176.117 -0.320 0.000 1.088 161 I CA -0.592 60.586 61.300 -0.204 0.000 1.397 161 I CB 1.408 39.279 38.000 -0.215 0.000 1.414 161 I HN -0.105 nan 8.210 nan 0.000 0.566 162 V N 6.215 125.863 119.914 -0.443 0.000 2.409 162 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 162 V C -0.842 175.051 176.094 -0.335 0.000 1.020 162 V CA -0.632 61.460 62.300 -0.346 0.000 0.848 162 V CB 1.040 32.630 31.823 -0.389 0.000 0.990 162 V HN 0.390 nan 8.190 nan 0.000 0.430 163 Y N 5.662 126.040 120.300 0.130 0.000 2.387 163 Y HA 0.809 5.359 4.550 -0.000 0.000 0.336 163 Y C -0.049 176.005 175.900 0.256 0.000 1.067 163 Y CA -0.829 57.365 58.100 0.156 0.000 1.114 163 Y CB 1.672 40.156 38.460 0.040 0.000 1.208 163 Y HN 0.703 nan 8.280 nan 0.000 0.458 164 F N -1.586 118.405 119.950 0.068 0.000 2.779 164 F HA 0.833 5.360 4.527 0.000 0.000 0.316 164 F C -1.211 174.562 175.800 -0.045 0.000 1.164 164 F CA -1.013 56.986 58.000 -0.003 0.000 0.924 164 F CB 1.872 40.834 39.000 -0.062 0.000 1.348 164 F HN 0.290 nan 8.300 nan 0.000 0.467 165 T N 0.471 115.009 114.554 -0.028 0.000 2.909 165 T HA 0.343 4.693 4.350 -0.000 0.000 0.299 165 T C -2.246 172.386 174.700 -0.113 0.000 1.073 165 T CA -0.410 61.603 62.100 -0.144 0.000 0.999 165 T CB 1.655 70.490 68.868 -0.054 0.000 1.098 165 T HN 0.764 nan 8.240 nan 0.000 0.477 166 D N 1.987 122.283 120.400 -0.174 0.000 2.391 166 D HA 0.291 4.931 4.640 -0.000 0.000 0.245 166 D C 1.416 177.626 176.300 -0.148 0.000 1.069 166 D CA -0.596 53.336 54.000 -0.113 0.000 0.831 166 D CB 1.888 42.655 40.800 -0.054 0.000 1.204 166 D HN 0.320 nan 8.370 nan 0.000 0.503 167 V N 1.671 121.433 119.914 -0.253 0.000 3.041 167 V HA 0.183 4.303 4.120 -0.000 0.000 0.260 167 V C 0.726 176.729 176.094 -0.152 0.000 1.105 167 V CA 0.857 62.946 62.300 -0.351 0.000 1.125 167 V CB -0.101 31.256 31.823 -0.777 0.000 0.730 167 V HN 0.357 nan 8.190 nan 0.000 0.479 168 S N -1.029 114.657 115.700 -0.024 0.000 2.588 168 S HA 0.522 4.992 4.470 -0.000 0.000 0.269 168 S C 0.564 175.195 174.600 0.052 0.000 1.157 168 S CA 0.202 58.425 58.200 0.039 0.000 0.824 168 S CB 1.882 65.156 63.200 0.123 0.000 1.126 168 S HN 0.656 nan 8.310 nan 0.000 0.464 169 T N 0.762 115.320 114.554 0.007 0.000 3.022 169 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 169 T C 1.460 176.116 174.700 -0.074 0.000 1.060 169 T CA 0.142 62.237 62.100 -0.007 0.000 1.013 169 T CB -0.262 68.594 68.868 -0.019 0.000 0.982 169 T HN 0.430 nan 8.240 nan 0.000 0.508 170 L N -1.470 119.647 121.223 -0.176 0.000 2.349 170 L HA 0.432 4.772 4.340 -0.000 0.000 0.200 170 L C 0.060 176.656 176.870 -0.458 0.000 1.064 170 L CA -0.079 54.498 54.840 -0.438 0.000 0.821 170 L CB -0.021 41.557 42.059 -0.803 0.000 1.027 170 L HN 0.148 nan 8.230 nan 0.000 0.476 171 Y N 0.704 121.063 120.300 0.098 0.000 2.446 171 Y HA 0.406 4.956 4.550 -0.000 0.000 0.338 171 Y C -0.249 175.748 175.900 0.163 0.000 1.055 171 Y CA -2.021 56.148 58.100 0.114 0.000 1.101 171 Y CB 0.884 39.417 38.460 0.121 0.000 1.221 171 Y HN 0.063 nan 8.280 nan 0.000 0.460 172 D N -1.102 119.431 120.400 0.221 0.000 2.569 172 D HA 0.186 4.826 4.640 -0.000 0.000 0.266 172 D C 0.532 176.603 176.300 -0.382 0.000 1.164 172 D CA -0.475 53.505 54.000 -0.033 0.000 1.071 172 D CB 0.426 41.102 40.800 -0.207 0.000 1.183 172 D HN 0.467 nan 8.370 nan 0.000 0.613 173 D N -0.630 118.978 120.400 -1.319 0.000 6.235 173 D HA -0.297 4.343 4.640 -0.000 0.000 0.293 173 D C 1.259 177.334 176.300 -0.376 0.000 1.817 173 D CA 2.371 55.714 54.000 -1.096 0.000 0.850 173 D CB -0.087 40.475 40.800 -0.396 0.000 0.721 173 D HN 0.635 nan 8.370 nan 0.000 0.899 174 R N -0.865 119.560 120.500 -0.125 0.000 2.480 174 R HA 0.410 4.750 4.340 -0.000 0.000 0.277 174 R C 1.137 177.443 176.300 0.009 0.000 1.008 174 R CA 0.578 56.671 56.100 -0.013 0.000 1.090 174 R CB 0.250 30.572 30.300 0.038 0.000 1.234 174 R HN 0.149 nan 8.270 nan 0.000 0.549 175 G N 0.378 109.183 108.800 0.007 0.000 4.238 175 G HA2 0.169 4.129 3.960 -0.000 0.000 0.292 175 G HA3 0.169 4.129 3.960 -0.000 0.000 0.292 175 G C 0.875 175.745 174.900 -0.049 0.000 1.036 175 G CA -0.314 44.781 45.100 -0.009 0.000 0.812 175 G HN 0.047 nan 8.290 nan 0.000 0.489 176 V N 0.457 120.396 119.914 0.041 0.000 2.287 176 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 176 V C 2.838 178.910 176.094 -0.037 0.000 1.053 176 V CA 2.342 64.680 62.300 0.064 0.000 1.027 176 V CB -0.479 31.404 31.823 0.101 0.000 0.646 176 V HN 0.440 nan 8.190 nan 0.000 0.447 177 Q N 0.398 120.175 119.800 -0.038 0.000 2.062 177 Q HA -0.289 4.051 4.340 -0.000 0.000 0.209 177 Q C 2.221 178.152 176.000 -0.115 0.000 0.996 177 Q CA 2.352 58.133 55.803 -0.037 0.000 0.859 177 Q CB -0.436 28.302 28.738 -0.000 0.000 0.920 177 Q HN 0.741 nan 8.270 nan 0.000 0.415 178 Q N -0.066 119.579 119.800 -0.258 0.000 2.084 178 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 178 Q C 0.767 176.535 176.000 -0.386 0.000 0.978 178 Q CA 0.892 56.431 55.803 -0.439 0.000 0.844 178 Q CB -0.267 27.915 28.738 -0.926 0.000 0.898 178 Q HN 0.414 nan 8.270 nan 0.000 0.426 182 T N -1.242 113.334 114.554 0.036 0.000 3.081 182 T HA 0.154 4.504 4.350 -0.000 0.000 0.255 182 T C 0.851 175.609 174.700 0.096 0.000 1.113 182 T CA 1.020 63.168 62.100 0.080 0.000 1.082 182 T CB 0.385 69.336 68.868 0.139 0.000 0.939 182 T HN 0.005 nan 8.240 nan 0.000 0.506 183 S N 1.572 117.329 115.700 0.096 0.000 3.711 183 S HA -0.149 4.321 4.470 -0.000 0.000 0.374 183 S C -0.219 174.503 174.600 0.204 0.000 0.969 183 S CA 0.405 58.696 58.200 0.151 0.000 1.198 183 S CB -2.195 61.105 63.200 0.166 0.000 0.903 183 S HN 0.869 nan 8.310 nan 0.000 0.493 184 D N 1.630 122.132 120.400 0.169 0.000 2.502 184 D HA 0.064 4.704 4.640 -0.000 0.000 0.249 184 D C 0.406 176.805 176.300 0.164 0.000 1.188 184 D CA 0.818 54.920 54.000 0.170 0.000 0.890 184 D CB 0.367 41.295 40.800 0.213 0.000 1.140 184 D HN 0.472 nan 8.370 nan 0.000 0.505 185 K N 2.371 122.816 120.400 0.074 0.000 3.174 185 K HA 0.151 4.471 4.320 -0.000 0.000 0.207 185 K C 0.130 176.721 176.600 -0.016 0.000 1.190 185 K CA -0.237 56.047 56.287 -0.005 0.000 1.054 185 K CB 0.050 32.444 32.500 -0.177 0.000 1.154 185 K HN 0.424 nan 8.250 nan 0.000 0.495 186 T N -2.886 111.670 114.554 0.005 0.000 3.339 186 T HA 0.263 4.613 4.350 -0.000 0.000 0.292 186 T C 0.730 175.419 174.700 -0.018 0.000 1.012 186 T CA -0.620 61.474 62.100 -0.011 0.000 0.937 186 T CB 0.741 69.602 68.868 -0.011 0.000 1.164 186 T HN 0.196 nan 8.240 nan 0.000 0.509 187 G N 1.188 109.970 108.800 -0.030 0.000 2.594 187 G HA2 0.553 4.513 3.960 -0.000 0.000 0.243 187 G HA3 0.553 4.513 3.960 -0.000 0.000 0.243 187 G C -0.489 174.372 174.900 -0.065 0.000 1.229 187 G CA -0.727 44.336 45.100 -0.062 0.000 0.843 187 G HN 0.517 nan 8.290 nan 0.000 0.578 188 R N -0.299 120.146 120.500 -0.092 0.000 2.698 188 R HA 0.483 4.823 4.340 -0.000 0.000 0.275 188 R C -1.142 175.049 176.300 -0.182 0.000 1.001 188 R CA -0.801 55.234 56.100 -0.108 0.000 0.896 188 R CB 2.173 32.434 30.300 -0.065 0.000 1.218 188 R HN 0.424 nan 8.270 nan 0.000 0.462 192 Y N 1.337 121.671 120.300 0.057 0.000 2.446 192 Y HA 0.513 5.063 4.550 -0.000 0.000 0.345 192 Y C -1.446 174.396 175.900 -0.096 0.000 0.984 192 Y CA -0.604 57.528 58.100 0.053 0.000 1.058 192 Y CB 2.220 40.719 38.460 0.066 0.000 1.220 192 Y HN 0.818 nan 8.280 nan 0.000 0.455 193 D N 7.495 127.532 120.400 -0.604 0.000 2.420 193 D HA 0.330 4.970 4.640 -0.000 0.000 0.255 193 D C -2.295 173.737 176.300 -0.447 0.000 1.185 193 D CA -2.433 51.339 54.000 -0.381 0.000 0.904 193 D CB 1.988 42.635 40.800 -0.255 0.000 1.102 193 D HN 0.300 nan 8.370 nan 0.000 0.534 194 P HA -0.183 nan 4.420 nan 0.000 0.216 194 P C 1.538 178.822 177.300 -0.025 0.000 1.150 194 P CA 1.272 64.394 63.100 0.037 0.000 0.843 194 P CB 0.224 32.048 31.700 0.208 0.000 0.787 195 S N -0.610 115.065 115.700 -0.042 0.000 2.353 195 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 195 S C 1.954 176.524 174.600 -0.051 0.000 1.035 195 S CA 2.353 60.537 58.200 -0.027 0.000 1.025 195 S CB -2.180 61.009 63.200 -0.019 0.000 0.902 195 S HN 0.315 nan 8.310 nan 0.000 0.440 196 T N -1.721 112.773 114.554 -0.100 0.000 3.081 196 T HA 0.305 4.655 4.350 -0.000 0.000 0.255 196 T C 0.693 175.317 174.700 -0.128 0.000 1.113 196 T CA 0.447 62.490 62.100 -0.095 0.000 1.082 196 T CB -0.638 68.177 68.868 -0.089 0.000 0.939 196 T HN 0.517 nan 8.240 nan 0.000 0.506 197 K N 0.726 120.990 120.400 -0.227 0.000 3.130 197 K HA -0.158 4.162 4.320 -0.000 0.000 0.282 197 K C -0.506 175.931 176.600 -0.272 0.000 1.145 197 K CA 0.815 56.953 56.287 -0.249 0.000 0.831 197 K CB -1.308 31.200 32.500 0.013 0.000 1.226 197 K HN 0.654 nan 8.250 nan 0.000 0.478 198 E N 0.261 120.247 120.200 -0.356 0.000 2.179 198 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 198 E C -0.558 175.968 176.600 -0.124 0.000 0.945 198 E CA -0.556 55.749 56.400 -0.159 0.000 0.792 198 E CB 1.566 31.213 29.700 -0.088 0.000 1.125 198 E HN -0.013 nan 8.360 nan 0.000 0.397 199 T N 2.434 117.056 114.554 0.113 0.000 2.767 199 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 199 T C -0.414 174.373 174.700 0.145 0.000 0.963 199 T CA -0.398 61.861 62.100 0.265 0.000 1.019 199 T CB 0.974 70.092 68.868 0.416 0.000 0.923 199 T HN 0.299 nan 8.240 nan 0.000 0.468 200 T N 3.841 118.460 114.554 0.109 0.000 2.824 200 T HA 0.436 4.786 4.350 -0.000 0.000 0.282 200 T C -0.395 174.319 174.700 0.023 0.000 0.993 200 T CA -0.744 61.389 62.100 0.057 0.000 0.967 200 T CB 1.387 70.279 68.868 0.039 0.000 0.960 200 T HN 0.321 nan 8.240 nan 0.000 0.441 201 L N 4.360 125.592 121.223 0.015 0.000 2.410 201 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 201 L C -0.724 176.113 176.870 -0.055 0.000 1.144 201 L CA 0.163 54.985 54.840 -0.030 0.000 0.863 201 L CB -0.269 41.787 42.059 -0.005 0.000 1.140 201 L HN 0.586 nan 8.230 nan 0.000 0.463 205 E N 0.603 120.784 120.200 -0.032 0.000 2.513 205 E HA -0.201 4.149 4.350 -0.000 0.000 0.257 205 E C -0.770 175.804 176.600 -0.044 0.000 1.098 205 E CA 0.581 56.958 56.400 -0.038 0.000 0.752 205 E CB -1.431 28.247 29.700 -0.038 0.000 1.324 205 E HN 0.351 nan 8.360 nan 0.000 0.403 206 L N 0.465 121.666 121.223 -0.036 0.000 2.395 206 L HA 0.235 4.575 4.340 -0.000 0.000 0.269 206 L C 1.053 177.938 176.870 0.025 0.000 1.133 206 L CA -0.544 54.285 54.840 -0.020 0.000 0.812 206 L CB 0.354 42.389 42.059 -0.039 0.000 1.125 206 L HN 0.117 nan 8.230 nan 0.000 0.452 207 H N 2.916 121.949 119.070 -0.062 0.000 2.855 207 H HA 0.206 4.762 4.556 -0.000 0.000 0.238 207 H C -0.566 174.722 175.328 -0.067 0.000 1.847 207 H CA -0.545 55.468 56.048 -0.059 0.000 1.368 207 H CB -0.548 29.175 29.762 -0.065 0.000 1.758 207 H HN 0.342 nan 8.280 nan 0.000 0.546 208 V N 3.616 123.545 119.914 0.024 0.000 5.999 208 V HA -0.181 3.939 4.120 -0.000 0.000 0.275 208 V C -2.319 173.662 176.094 -0.188 0.000 0.606 208 V CA 0.206 62.422 62.300 -0.139 0.000 0.836 208 V CB -1.008 30.727 31.823 -0.147 0.000 0.869 208 V HN 0.653 nan 8.190 nan 0.000 0.497 209 P HA 0.271 nan 4.420 nan 0.000 0.252 209 P C 1.143 178.282 177.300 -0.269 0.000 1.727 209 P CA 0.777 63.773 63.100 -0.174 0.000 1.134 209 P CB 0.714 32.335 31.700 -0.132 0.000 1.876 210 G N 1.652 110.274 108.800 -0.297 0.000 3.026 210 G HA2 0.307 4.267 3.960 -0.000 0.000 0.208 210 G HA3 0.307 4.267 3.960 -0.000 0.000 0.208 210 G C 0.574 175.507 174.900 0.055 0.000 1.169 210 G CA -0.058 44.831 45.100 -0.351 0.000 0.788 210 G HN 0.610 nan 8.290 nan 0.000 0.533 211 G N -1.703 107.129 108.800 0.054 0.000 2.742 211 G HA2 0.727 4.687 3.960 -0.000 0.000 0.296 211 G HA3 0.727 4.687 3.960 -0.000 0.000 0.296 211 G C -1.522 173.431 174.900 0.088 0.000 1.436 211 G CA 0.111 45.279 45.100 0.114 0.000 0.928 211 G HN 0.842 nan 8.290 nan 0.000 0.520 212 A N 0.531 123.417 122.820 0.110 0.000 2.547 212 A HA 0.897 5.217 4.320 -0.000 0.000 0.297 212 A C -1.200 176.457 177.584 0.121 0.000 1.056 212 A CA -0.530 51.561 52.037 0.090 0.000 0.688 212 A CB 2.424 21.468 19.000 0.072 0.000 1.282 212 A HN 1.050 nan 8.150 nan 0.000 0.400 213 E N 0.329 120.593 120.200 0.107 0.000 2.372 213 E HA 0.539 4.889 4.350 -0.000 0.000 0.279 213 E C -1.884 174.751 176.600 0.057 0.000 0.946 213 E CA -0.400 56.084 56.400 0.139 0.000 0.769 213 E CB 2.146 32.006 29.700 0.266 0.000 1.230 213 E HN 1.198 nan 8.360 nan 0.000 0.442 214 V N 2.945 122.866 119.914 0.011 0.000 2.716 214 V HA 0.681 4.801 4.120 -0.000 0.000 0.304 214 V C -0.372 175.632 176.094 -0.150 0.000 1.053 214 V CA 0.127 62.323 62.300 -0.174 0.000 0.984 214 V CB 1.653 33.374 31.823 -0.169 0.000 1.021 214 V HN 0.859 nan 8.190 nan 0.000 0.467 215 S N 4.941 120.339 115.700 -0.503 0.000 2.592 215 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 215 S C 1.234 175.673 174.600 -0.269 0.000 1.326 215 S CA 0.004 57.903 58.200 -0.502 0.000 1.024 215 S CB 1.392 63.762 63.200 -1.384 0.000 0.921 215 S HN 1.509 nan 8.310 nan 0.000 0.527 216 A N 1.186 123.888 122.820 -0.197 0.000 2.076 216 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 216 A C 1.577 179.104 177.584 -0.095 0.000 1.160 216 A CA 1.522 53.475 52.037 -0.140 0.000 0.653 216 A CB -0.730 18.178 19.000 -0.153 0.000 0.801 216 A HN 0.954 nan 8.150 nan 0.000 0.455 217 D N -2.880 117.460 120.400 -0.100 0.000 2.395 217 D HA 0.181 4.821 4.640 -0.000 0.000 0.213 217 D C 0.461 176.738 176.300 -0.037 0.000 1.110 217 D CA 0.749 54.726 54.000 -0.038 0.000 0.835 217 D CB -0.247 40.561 40.800 0.014 0.000 0.965 217 D HN 0.104 nan 8.370 nan 0.000 0.505 218 S N -1.432 114.205 115.700 -0.106 0.000 3.018 218 S HA -0.226 4.244 4.470 -0.000 0.000 0.274 218 S C 1.318 175.890 174.600 -0.047 0.000 1.300 218 S CA 0.983 59.142 58.200 -0.068 0.000 1.179 218 S CB -1.915 61.295 63.200 0.016 0.000 1.427 218 S HN 0.583 nan 8.310 nan 0.000 0.668 219 S N 0.269 115.939 115.700 -0.050 0.000 2.478 219 S HA 0.438 4.908 4.470 -0.000 0.000 0.222 219 S C 0.365 175.112 174.600 0.245 0.000 1.008 219 S CA 0.444 58.742 58.200 0.164 0.000 0.928 219 S CB -0.354 63.039 63.200 0.322 0.000 0.781 219 S HN 0.998 nan 8.310 nan 0.000 0.518 220 F N -0.309 119.612 119.950 -0.050 0.000 2.686 220 F HA 0.810 5.337 4.527 0.000 0.000 0.311 220 F C -1.568 174.092 175.800 -0.234 0.000 1.128 220 F CA -1.818 56.048 58.000 -0.224 0.000 0.946 220 F CB 1.245 39.896 39.000 -0.582 0.000 1.336 220 F HN -0.131 nan 8.300 nan 0.000 0.457 221 V N 1.785 121.702 119.914 0.006 0.000 2.628 221 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 221 V C -0.420 175.711 176.094 0.062 0.000 1.045 221 V CA -0.913 61.331 62.300 -0.093 0.000 0.905 221 V CB 1.448 33.141 31.823 -0.217 0.000 0.997 221 V HN 0.854 nan 8.190 nan 0.000 0.436 222 L N 4.025 125.268 121.223 0.032 0.000 2.331 222 L HA 0.868 5.208 4.340 -0.000 0.000 0.275 222 L C -0.285 176.587 176.870 0.004 0.000 1.022 222 L CA -0.854 53.986 54.840 -0.000 0.000 0.812 222 L CB 1.924 43.965 42.059 -0.030 0.000 1.257 222 L HN 0.654 nan 8.230 nan 0.000 0.435 223 V N 0.623 120.531 119.914 -0.010 0.000 2.876 223 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 223 V C -0.710 175.382 176.094 -0.004 0.000 1.085 223 V CA -0.445 61.853 62.300 -0.003 0.000 0.945 223 V CB 2.013 33.818 31.823 -0.030 0.000 1.017 223 V HN 0.838 nan 8.190 nan 0.000 0.428 224 A N 3.755 126.582 122.820 0.013 0.000 2.274 224 A HA 0.720 5.040 4.320 -0.000 0.000 0.309 224 A C -0.104 177.475 177.584 -0.008 0.000 1.226 224 A CA -0.503 51.541 52.037 0.011 0.000 0.853 224 A CB 0.349 19.383 19.000 0.057 0.000 1.146 224 A HN 0.930 nan 8.150 nan 0.000 0.518 225 E N 2.439 122.627 120.200 -0.020 0.000 2.055 225 E HA 0.189 4.539 4.350 -0.000 0.000 0.274 225 E C -0.133 176.437 176.600 -0.051 0.000 0.949 225 E CA -0.350 56.040 56.400 -0.017 0.000 0.775 225 E CB 0.685 30.393 29.700 0.013 0.000 1.097 225 E HN 0.720 nan 8.360 nan 0.000 0.404 226 F N 3.650 123.476 119.950 -0.206 0.000 2.091 226 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 226 F C 1.361 176.932 175.800 -0.382 0.000 1.103 226 F CA 1.569 59.426 58.000 -0.237 0.000 1.228 226 F CB 0.220 39.076 39.000 -0.241 0.000 0.984 226 F HN 0.425 nan 8.300 nan 0.000 0.477 227 L N -1.172 119.781 121.223 -0.451 0.000 2.591 227 L HA 0.020 4.360 4.340 -0.000 0.000 0.228 227 L C 1.602 177.951 176.870 -0.869 0.000 1.133 227 L CA 0.482 54.836 54.840 -0.810 0.000 0.880 227 L CB -0.273 41.163 42.059 -1.039 0.000 1.033 227 L HN 0.071 nan 8.230 nan 0.000 0.450 228 S N -2.164 113.211 115.700 -0.542 0.000 2.603 228 S HA 0.116 4.586 4.470 -0.000 0.000 0.232 228 S C 0.214 174.711 174.600 -0.172 0.000 1.016 228 S CA -0.381 57.702 58.200 -0.195 0.000 0.976 228 S CB -0.001 63.273 63.200 0.123 0.000 0.921 228 S HN 0.521 nan 8.310 nan 0.000 0.516 229 H N 1.685 120.652 119.070 -0.172 0.000 2.791 229 H HA -0.164 4.392 4.556 -0.000 0.000 0.302 229 H C 0.092 175.340 175.328 -0.133 0.000 1.198 229 H CA 1.101 57.045 56.048 -0.173 0.000 1.145 229 H CB -1.555 28.113 29.762 -0.157 0.000 1.385 229 H HN 0.563 nan 8.280 nan 0.000 0.409 230 Q N -0.435 119.340 119.800 -0.041 0.000 2.416 230 Q HA 0.602 4.942 4.340 -0.000 0.000 0.281 230 Q C -1.058 174.880 176.000 -0.104 0.000 1.067 230 Q CA -1.307 54.450 55.803 -0.076 0.000 0.809 230 Q CB 2.477 31.179 28.738 -0.059 0.000 1.418 230 Q HN 0.105 nan 8.270 nan 0.000 0.411 231 I N 2.044 122.511 120.570 -0.172 0.000 2.353 231 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 231 I C -0.144 175.881 176.117 -0.154 0.000 0.992 231 I CA -0.876 60.319 61.300 -0.175 0.000 1.268 231 I CB 1.284 39.087 38.000 -0.328 0.000 1.387 231 I HN 0.490 nan 8.210 nan 0.000 0.478 232 V N 6.538 126.388 119.914 -0.108 0.000 2.630 232 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 232 V C 0.193 176.205 176.094 -0.137 0.000 1.046 232 V CA -0.926 61.312 62.300 -0.103 0.000 0.934 232 V CB 2.399 34.193 31.823 -0.049 0.000 1.003 232 V HN 0.632 nan 8.190 nan 0.000 0.451 233 K N 3.118 123.390 120.400 -0.213 0.000 2.307 233 K HA 0.418 4.738 4.320 -0.000 0.000 0.263 233 K C -1.836 174.603 176.600 -0.269 0.000 0.973 233 K CA -0.565 55.500 56.287 -0.371 0.000 0.846 233 K CB 1.171 33.227 32.500 -0.741 0.000 1.100 233 K HN 0.707 nan 8.250 nan 0.000 0.438 234 Y N 4.411 124.553 120.300 -0.263 0.000 2.335 234 Y HA 0.281 4.831 4.550 -0.000 0.000 0.338 234 Y C -1.007 174.835 175.900 -0.097 0.000 0.977 234 Y CA -0.746 57.283 58.100 -0.119 0.000 1.114 234 Y CB 0.848 39.281 38.460 -0.046 0.000 1.182 234 Y HN 0.562 nan 8.280 nan 0.000 0.463 235 W N 8.696 129.772 121.300 -0.372 0.000 2.335 235 W HA 0.178 4.838 4.660 -0.000 0.000 0.306 235 W C 0.062 176.484 176.519 -0.162 0.000 1.216 235 W CA -0.293 56.948 57.345 -0.174 0.000 1.237 235 W CB 1.198 30.561 29.460 -0.163 0.000 1.243 235 W HN 0.803 nan 8.180 nan 0.000 0.493 236 L N 1.792 123.180 121.223 0.275 0.000 2.162 236 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 236 L C 0.664 177.656 176.870 0.203 0.000 1.086 236 L CA 1.202 56.185 54.840 0.238 0.000 0.778 236 L CB -0.191 41.980 42.059 0.188 0.000 0.928 236 L HN 0.245 nan 8.230 nan 0.000 0.446 237 E N -1.718 118.627 120.200 0.243 0.000 2.410 237 E HA 0.623 4.973 4.350 -0.000 0.000 0.269 237 E C -0.288 176.368 176.600 0.094 0.000 0.937 237 E CA 0.149 56.641 56.400 0.155 0.000 0.793 237 E CB 1.999 31.786 29.700 0.144 0.000 1.314 237 E HN 0.113 nan 8.360 nan 0.000 0.447 238 G N 1.012 109.821 108.800 0.015 0.000 2.728 238 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.294 238 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.294 238 G C -2.039 172.776 174.900 -0.142 0.000 1.342 238 G CA -0.393 44.662 45.100 -0.076 0.000 0.866 238 G HN 0.519 nan 8.290 nan 0.000 0.534 239 P HA 0.158 nan 4.420 nan 0.000 0.231 239 P C 1.206 178.365 177.300 -0.236 0.000 1.168 239 P CA 0.921 63.916 63.100 -0.175 0.000 0.779 239 P CB 0.156 31.764 31.700 -0.153 0.000 0.844 240 K N 0.400 120.550 120.400 -0.417 0.000 2.522 240 K HA 0.029 4.349 4.320 -0.000 0.000 0.194 240 K C 0.729 177.185 176.600 -0.239 0.000 1.026 240 K CA -0.138 55.880 56.287 -0.449 0.000 1.119 240 K CB -0.155 31.763 32.500 -0.969 0.000 0.856 240 K HN 0.166 nan 8.250 nan 0.000 0.513 241 K N 0.157 120.468 120.400 -0.149 0.000 2.436 241 K HA -0.030 4.290 4.320 -0.000 0.000 0.275 241 K C 0.791 177.344 176.600 -0.078 0.000 0.999 241 K CA 1.053 57.313 56.287 -0.043 0.000 0.980 241 K CB 0.372 32.872 32.500 0.000 0.000 0.919 241 K HN 0.222 nan 8.250 nan 0.000 0.484 242 G N 2.175 110.863 108.800 -0.187 0.000 2.179 242 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 242 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 242 G C -0.008 174.769 174.900 -0.206 0.000 0.977 242 G CA 0.607 45.603 45.100 -0.173 0.000 0.641 242 G HN 0.946 nan 8.290 nan 0.000 0.533 243 T N -1.740 112.679 114.554 -0.225 0.000 2.932 243 T HA 0.914 5.264 4.350 -0.000 0.000 0.289 243 T C -0.006 174.674 174.700 -0.034 0.000 1.039 243 T CA 0.228 62.288 62.100 -0.066 0.000 1.024 243 T CB 2.505 71.380 68.868 0.012 0.000 1.090 243 T HN 1.664 nan 8.240 nan 0.000 0.496 244 A N 1.104 123.973 122.820 0.081 0.000 2.350 244 A HA 0.933 5.253 4.320 -0.000 0.000 0.318 244 A C -0.591 177.046 177.584 0.089 0.000 1.132 244 A CA -0.991 51.108 52.037 0.104 0.000 0.811 244 A CB 1.150 20.245 19.000 0.158 0.000 1.313 244 A HN 1.140 nan 8.150 nan 0.000 0.454 245 E N -0.597 119.624 120.200 0.035 0.000 2.388 245 E HA 0.440 4.790 4.350 -0.000 0.000 0.281 245 E C -1.682 174.893 176.600 -0.041 0.000 1.046 245 E CA -0.999 55.416 56.400 0.026 0.000 0.825 245 E CB 1.017 30.774 29.700 0.095 0.000 1.243 245 E HN 0.345 nan 8.360 nan 0.000 0.438 246 V N 2.943 122.836 119.914 -0.035 0.000 2.521 246 V HA -0.007 4.113 4.120 -0.000 0.000 0.286 246 V C 0.752 176.789 176.094 -0.095 0.000 1.034 246 V CA -0.042 62.219 62.300 -0.064 0.000 1.045 246 V CB 0.771 32.567 31.823 -0.046 0.000 0.974 246 V HN 0.739 nan 8.190 nan 0.000 0.480 247 L N 6.360 127.494 121.223 -0.149 0.000 2.200 247 L HA 0.433 4.773 4.340 -0.000 0.000 0.200 247 L C 0.496 177.263 176.870 -0.173 0.000 1.072 247 L CA 1.579 56.309 54.840 -0.182 0.000 0.787 247 L CB 0.610 42.513 42.059 -0.261 0.000 0.957 247 L HN 0.487 nan 8.230 nan 0.000 0.459 248 V N -0.279 119.503 119.914 -0.220 0.000 3.098 248 V HA 0.316 4.436 4.120 -0.000 0.000 0.294 248 V C -1.411 174.556 176.094 -0.212 0.000 1.351 248 V CA -1.010 61.154 62.300 -0.228 0.000 0.999 248 V CB 2.211 33.828 31.823 -0.343 0.000 1.104 248 V HN 0.092 nan 8.190 nan 0.000 0.438 249 K N 6.043 126.351 120.400 -0.153 0.000 2.227 249 K HA 0.648 4.968 4.320 -0.000 0.000 0.280 249 K C -1.143 175.380 176.600 -0.127 0.000 1.041 249 K CA -0.446 55.773 56.287 -0.114 0.000 0.905 249 K CB 1.381 33.834 32.500 -0.079 0.000 1.068 249 K HN 0.478 nan 8.250 nan 0.000 0.470 250 I N 4.432 124.937 120.570 -0.109 0.000 2.656 250 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 250 I C -2.600 173.480 176.117 -0.062 0.000 1.144 250 I CA -2.601 58.642 61.300 -0.095 0.000 1.038 250 I CB 2.223 40.157 38.000 -0.111 0.000 1.244 250 I HN 0.274 nan 8.210 nan 0.000 0.420 251 P HA 0.142 nan 4.420 nan 0.000 0.276 251 P C -0.487 176.805 177.300 -0.013 0.000 1.243 251 P CA 0.004 63.000 63.100 -0.173 0.000 0.768 251 P CB 0.249 31.809 31.700 -0.234 0.000 0.856 252 N N 0.810 119.580 118.700 0.116 0.000 2.642 252 N HA -0.134 4.606 4.740 -0.000 0.000 0.269 252 N C -2.328 173.107 175.510 -0.124 0.000 1.073 252 N CA 0.322 53.120 53.050 -0.421 0.000 0.748 252 N CB -1.072 37.172 38.487 -0.405 0.000 0.894 252 N HN 0.377 nan 8.380 nan 0.000 0.548 253 P HA 0.296 nan 4.420 nan 0.000 0.292 253 P C 0.618 178.065 177.300 0.245 0.000 1.287 253 P CA -0.113 63.049 63.100 0.103 0.000 0.800 253 P CB 1.322 33.046 31.700 0.039 0.000 0.945 254 G N 2.649 111.552 108.800 0.172 0.000 3.271 254 G HA2 0.169 4.129 3.960 -0.000 0.000 0.174 254 G HA3 0.169 4.129 3.960 -0.000 0.000 0.174 254 G C -0.150 174.816 174.900 0.110 0.000 1.385 254 G CA -0.473 44.705 45.100 0.130 0.000 0.979 254 G HN 0.410 nan 8.290 nan 0.000 0.610 255 N N 0.436 119.193 118.700 0.095 0.000 2.353 255 N HA 0.093 4.833 4.740 -0.000 0.000 0.248 255 N C -0.400 175.207 175.510 0.161 0.000 1.240 255 N CA 0.573 53.697 53.050 0.123 0.000 0.862 255 N CB 0.668 39.211 38.487 0.092 0.000 1.086 255 N HN 0.218 nan 8.380 nan 0.000 0.453 256 I N 1.916 122.601 120.570 0.192 0.000 2.433 256 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 256 I C 0.054 176.315 176.117 0.239 0.000 1.001 256 I CA -0.702 60.752 61.300 0.256 0.000 1.119 256 I CB 1.387 39.559 38.000 0.286 0.000 1.289 256 I HN 0.021 nan 8.210 nan 0.000 0.438 257 K N 6.398 126.952 120.400 0.256 0.000 2.545 257 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 257 K C -0.533 176.156 176.600 0.149 0.000 0.948 257 K CA -0.825 55.586 56.287 0.207 0.000 0.827 257 K CB 2.397 35.018 32.500 0.202 0.000 1.128 257 K HN 0.574 nan 8.250 nan 0.000 0.429 258 R N 2.272 122.793 120.500 0.036 0.000 2.638 258 R HA -0.060 4.280 4.340 -0.000 0.000 0.268 258 R C 0.466 176.701 176.300 -0.107 0.000 1.006 258 R CA 0.566 56.526 56.100 -0.234 0.000 1.088 258 R CB 0.358 30.491 30.300 -0.277 0.000 0.950 258 R HN 0.718 nan 8.270 nan 0.000 0.419 259 N N 1.779 120.381 118.700 -0.163 0.000 2.563 259 N HA 0.186 4.926 4.740 -0.000 0.000 0.288 259 N C 0.222 175.672 175.510 -0.100 0.000 1.246 259 N CA -0.158 52.875 53.050 -0.027 0.000 0.946 259 N CB 0.691 39.244 38.487 0.109 0.000 1.213 259 N HN 0.418 nan 8.380 nan 0.000 0.578 260 A N -0.661 122.133 122.820 -0.044 0.000 2.070 260 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 260 A C 1.178 178.688 177.584 -0.124 0.000 1.159 260 A CA 1.451 53.447 52.037 -0.070 0.000 0.656 260 A CB -0.691 18.283 19.000 -0.043 0.000 0.800 260 A HN 0.702 nan 8.150 nan 0.000 0.453 261 D N -1.526 118.781 120.400 -0.155 0.000 2.317 261 D HA 0.176 4.816 4.640 -0.000 0.000 0.211 261 D C 1.537 177.571 176.300 -0.444 0.000 0.966 261 D CA 1.378 55.219 54.000 -0.266 0.000 0.876 261 D CB 0.115 40.770 40.800 -0.243 0.000 0.927 261 D HN 0.595 nan 8.370 nan 0.000 0.519 262 G N -0.274 108.272 108.800 -0.424 0.000 2.179 262 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 262 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 262 G C 0.228 174.728 174.900 -0.667 0.000 0.990 262 G CA -0.055 44.757 45.100 -0.480 0.000 0.646 262 G HN 0.454 nan 8.290 nan 0.000 0.517 263 H N -1.189 117.576 119.070 -0.509 0.000 2.490 263 H HA 0.689 5.245 4.556 0.000 0.000 0.354 263 H C -0.404 174.370 175.328 -0.924 0.000 1.365 263 H CA -0.294 55.421 56.048 -0.555 0.000 1.413 263 H CB 0.687 30.251 29.762 -0.330 0.000 1.631 263 H HN 0.125 nan 8.280 nan 0.000 0.607 264 F N -0.129 119.541 119.950 -0.466 0.000 2.539 264 F HA 0.216 4.743 4.527 0.000 0.000 0.318 264 F C -0.991 174.416 175.800 -0.654 0.000 1.135 264 F CA -0.776 56.847 58.000 -0.628 0.000 0.915 264 F CB 1.107 39.478 39.000 -1.048 0.000 1.176 264 F HN 0.325 nan 8.300 nan 0.000 0.440 265 W N 3.391 124.651 121.300 -0.067 0.000 2.520 265 W HA 0.745 5.405 4.660 -0.000 0.000 0.323 265 W C -0.985 175.626 176.519 0.154 0.000 1.062 265 W CA -1.002 56.367 57.345 0.040 0.000 1.215 265 W CB 1.930 31.404 29.460 0.023 0.000 1.340 265 W HN 0.328 nan 8.180 nan 0.000 0.516 266 V N 3.856 124.104 119.914 0.556 0.000 2.971 266 V HA 0.552 4.672 4.120 -0.000 0.000 0.309 266 V C -0.357 175.929 176.094 0.320 0.000 1.130 266 V CA -0.780 61.769 62.300 0.414 0.000 0.964 266 V CB 2.070 34.189 31.823 0.492 0.000 1.029 266 V HN 0.512 nan 8.190 nan 0.000 0.427 267 S N 4.028 119.778 115.700 0.083 0.000 2.584 267 S HA 0.613 5.083 4.470 -0.000 0.000 0.273 267 S C -0.089 174.529 174.600 0.030 0.000 1.311 267 S CA -0.269 57.823 58.200 -0.179 0.000 1.034 267 S CB 1.438 64.028 63.200 -1.017 0.000 0.939 267 S HN 1.189 nan 8.310 nan 0.000 0.513 268 S N 1.475 117.290 115.700 0.192 0.000 2.707 268 S HA 0.468 4.938 4.470 -0.000 0.000 0.312 268 S C -0.665 174.084 174.600 0.249 0.000 1.116 268 S CA -0.680 57.630 58.200 0.183 0.000 1.078 268 S CB 0.626 63.926 63.200 0.168 0.000 0.997 268 S HN 0.668 nan 8.310 nan 0.000 0.477 269 S N 3.956 119.769 115.700 0.188 0.000 2.912 269 S HA 0.196 4.666 4.470 -0.000 0.000 0.184 269 S C -0.053 174.569 174.600 0.038 0.000 1.390 269 S CA -0.468 57.839 58.200 0.179 0.000 1.088 269 S CB 0.096 63.459 63.200 0.272 0.000 1.284 269 S HN 0.825 nan 8.310 nan 0.000 0.502 270 E N 2.179 122.392 120.200 0.020 0.000 2.491 270 E HA -0.067 4.283 4.350 -0.000 0.000 0.250 270 E C -0.253 176.313 176.600 -0.057 0.000 1.061 270 E CA 0.253 56.629 56.400 -0.039 0.000 0.942 270 E CB 0.298 29.970 29.700 -0.048 0.000 0.957 270 E HN 0.449 nan 8.360 nan 0.000 0.480 271 E N 4.800 124.971 120.200 -0.048 0.000 1.858 271 E HA -0.011 4.339 4.350 -0.000 0.000 0.267 271 E C 0.903 177.491 176.600 -0.019 0.000 1.215 271 E CA -0.217 56.171 56.400 -0.021 0.000 0.952 271 E CB 0.366 30.093 29.700 0.046 0.000 1.058 271 E HN 0.650 nan 8.360 nan 0.000 0.407 272 L N 2.365 123.575 121.223 -0.022 0.000 2.187 272 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 272 L C 0.921 177.788 176.870 -0.005 0.000 1.100 272 L CA 1.037 55.866 54.840 -0.019 0.000 0.765 272 L CB 0.050 42.101 42.059 -0.013 0.000 0.904 272 L HN 0.468 nan 8.230 nan 0.000 0.437 273 D N -0.264 120.143 120.400 0.012 0.000 2.463 273 D HA 0.125 4.765 4.640 -0.000 0.000 0.224 273 D C 1.085 177.404 176.300 0.031 0.000 1.174 273 D CA 0.593 54.607 54.000 0.023 0.000 0.829 273 D CB 0.586 41.407 40.800 0.036 0.000 0.993 273 D HN 0.288 nan 8.370 nan 0.000 0.497 274 G N 3.071 111.887 108.800 0.026 0.000 2.356 274 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.296 274 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.296 274 G C 0.222 175.150 174.900 0.047 0.000 1.022 274 G CA 0.879 46.002 45.100 0.038 0.000 0.961 274 G HN 0.551 nan 8.290 nan 0.000 0.510 278 G N 1.110 110.001 108.800 0.151 0.000 2.494 278 G HA2 0.390 4.350 3.960 -0.000 0.000 0.270 278 G HA3 0.390 4.350 3.960 -0.000 0.000 0.270 278 G C 0.191 175.132 174.900 0.068 0.000 1.423 278 G CA -0.654 44.503 45.100 0.096 0.000 1.055 278 G HN 0.018 nan 8.290 nan 0.000 0.536 279 R N -1.748 118.775 120.500 0.038 0.000 2.679 279 R HA 0.354 4.694 4.340 -0.000 0.000 0.268 279 R C -0.646 175.646 176.300 -0.013 0.000 1.044 279 R CA 0.079 56.188 56.100 0.015 0.000 1.105 279 R CB 0.765 31.071 30.300 0.010 0.000 0.989 279 R HN 0.147 nan 8.270 nan 0.000 0.447 280 V N 2.064 121.957 119.914 -0.034 0.000 2.656 280 V HA 0.163 4.283 4.120 -0.000 0.000 0.307 280 V C -0.900 175.175 176.094 -0.032 0.000 1.051 280 V CA -0.638 61.612 62.300 -0.084 0.000 0.893 280 V CB 2.048 33.745 31.823 -0.210 0.000 0.999 280 V HN 0.685 nan 8.190 nan 0.000 0.426 281 D N 5.381 125.770 120.400 -0.018 0.000 2.458 281 D HA 0.428 5.068 4.640 -0.000 0.000 0.258 281 D C -2.649 173.687 176.300 0.060 0.000 1.134 281 D CA -1.640 52.370 54.000 0.016 0.000 0.915 281 D CB 1.662 42.468 40.800 0.009 0.000 1.028 281 D HN 0.279 nan 8.370 nan 0.000 0.508 282 P HA 0.274 nan 4.420 nan 0.000 0.282 282 P C -0.912 176.461 177.300 0.122 0.000 1.262 282 P CA -0.448 62.756 63.100 0.173 0.000 0.773 282 P CB 1.134 32.895 31.700 0.101 0.000 0.879 283 K N 1.582 122.143 120.400 0.268 0.000 2.464 283 K HA 0.624 4.944 4.320 -0.000 0.000 0.253 283 K C -0.061 176.779 176.600 0.400 0.000 0.933 283 K CA -0.842 55.578 56.287 0.222 0.000 0.801 283 K CB 2.525 35.130 32.500 0.176 0.000 1.271 283 K HN 0.461 nan 8.250 nan 0.000 0.430 284 G N 2.552 111.558 108.800 0.343 0.000 2.319 284 G HA2 0.542 4.502 3.960 -0.000 0.000 0.308 284 G HA3 0.542 4.502 3.960 -0.000 0.000 0.308 284 G C -0.463 174.792 174.900 0.591 0.000 1.117 284 G CA -0.453 44.944 45.100 0.496 0.000 0.903 284 G HN 0.441 nan 8.290 nan 0.000 0.436 285 I N 1.602 122.513 120.570 0.568 0.000 2.406 285 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 285 I C 0.026 176.263 176.117 0.199 0.000 0.999 285 I CA -0.840 60.677 61.300 0.362 0.000 1.124 285 I CB 2.325 40.479 38.000 0.256 0.000 1.289 285 I HN 0.382 nan 8.210 nan 0.000 0.441 286 K N 7.453 127.676 120.400 -0.294 0.000 2.185 286 K HA 0.661 4.981 4.320 -0.000 0.000 0.269 286 K C -1.327 175.140 176.600 -0.220 0.000 0.987 286 K CA -0.328 55.493 56.287 -0.776 0.000 0.865 286 K CB 1.105 32.638 32.500 -1.612 0.000 1.090 286 K HN 0.503 nan 8.250 nan 0.000 0.450 287 F N 0.401 120.212 119.950 -0.231 0.000 2.664 287 F HA 0.536 5.063 4.527 0.000 0.000 0.317 287 F C -1.027 174.778 175.800 0.009 0.000 1.108 287 F CA -1.246 56.684 58.000 -0.116 0.000 0.957 287 F CB 0.803 39.770 39.000 -0.056 0.000 1.365 287 F HN 0.554 nan 8.300 nan 0.000 0.475 288 D N -0.659 119.843 120.400 0.170 0.000 2.494 288 D HA 0.184 4.824 4.640 -0.000 0.000 0.259 288 D C 0.680 177.103 176.300 0.205 0.000 1.109 288 D CA -0.277 53.841 54.000 0.196 0.000 1.040 288 D CB 0.829 41.705 40.800 0.125 0.000 1.175 288 D HN 0.860 nan 8.370 nan 0.000 0.584 289 E N -0.742 119.503 120.200 0.075 0.000 2.331 289 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 289 E C 0.352 176.649 176.600 -0.505 0.000 1.008 289 E CA 1.033 57.297 56.400 -0.227 0.000 0.843 289 E CB -0.569 28.997 29.700 -0.224 0.000 0.761 289 E HN 0.417 nan 8.360 nan 0.000 0.507 290 F N 0.158 120.147 119.950 0.065 0.000 2.639 290 F HA 0.441 4.968 4.527 -0.000 0.000 0.302 290 F C 1.364 177.161 175.800 -0.005 0.000 1.097 290 F CA -0.137 57.868 58.000 0.007 0.000 1.294 290 F CB 0.999 40.021 39.000 0.037 0.000 1.027 290 F HN 0.116 nan 8.300 nan 0.000 0.550 291 G N 1.152 110.031 108.800 0.131 0.000 2.160 291 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 291 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 291 G C -0.330 174.612 174.900 0.070 0.000 1.022 291 G CA -0.297 44.834 45.100 0.052 0.000 0.741 291 G HN 0.481 nan 8.290 nan 0.000 0.508 292 N N -0.388 118.395 118.700 0.138 0.000 2.419 292 N HA 0.595 5.335 4.740 -0.000 0.000 0.277 292 N C 0.312 175.877 175.510 0.091 0.000 1.006 292 N CA -0.764 52.343 53.050 0.095 0.000 0.923 292 N CB 1.433 39.986 38.487 0.110 0.000 1.140 292 N HN 0.247 nan 8.380 nan 0.000 0.488 293 I N 2.745 123.346 120.570 0.051 0.000 2.496 293 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 293 I C 0.806 176.920 176.117 -0.006 0.000 1.080 293 I CA -0.006 61.322 61.300 0.046 0.000 1.404 293 I CB 0.773 38.789 38.000 0.027 0.000 1.403 293 I HN 0.535 nan 8.210 nan 0.000 0.539 294 L N 4.916 126.101 121.223 -0.064 0.000 2.609 294 L HA 0.374 4.714 4.340 -0.000 0.000 0.230 294 L C 0.456 177.286 176.870 -0.066 0.000 1.087 294 L CA 0.313 55.092 54.840 -0.103 0.000 0.874 294 L CB 0.228 42.149 42.059 -0.230 0.000 1.114 294 L HN 0.603 nan 8.230 nan 0.000 0.488 295 E N -0.601 119.560 120.200 -0.065 0.000 2.380 295 E HA 0.487 4.837 4.350 -0.000 0.000 0.281 295 E C -1.783 174.864 176.600 0.078 0.000 0.999 295 E CA -0.408 56.002 56.400 0.017 0.000 0.800 295 E CB 2.881 32.596 29.700 0.025 0.000 1.228 295 E HN -0.279 nan 8.360 nan 0.000 0.436 296 V N 4.326 124.327 119.914 0.145 0.000 2.577 296 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 296 V C -0.645 175.570 176.094 0.202 0.000 1.042 296 V CA -0.536 61.871 62.300 0.180 0.000 0.872 296 V CB 1.664 33.557 31.823 0.118 0.000 0.998 296 V HN 0.565 nan 8.190 nan 0.000 0.423 297 I N 7.248 127.961 120.570 0.238 0.000 2.411 297 I HA 0.383 4.553 4.170 -0.000 0.000 0.284 297 I C -2.343 173.827 176.117 0.088 0.000 1.012 297 I CA -1.981 59.410 61.300 0.152 0.000 1.119 297 I CB 2.591 40.668 38.000 0.128 0.000 1.261 297 I HN 0.410 nan 8.210 nan 0.000 0.448 298 P HA 0.120 nan 4.420 nan 0.000 0.267 298 P C -0.553 176.739 177.300 -0.014 0.000 1.205 298 P CA -0.023 63.093 63.100 0.027 0.000 0.765 298 P CB 0.670 32.388 31.700 0.030 0.000 0.828 299 L N 5.659 126.844 121.223 -0.063 0.000 2.397 299 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 299 L C -1.387 175.483 176.870 -0.000 0.000 1.148 299 L CA -1.773 53.018 54.840 -0.081 0.000 0.825 299 L CB 0.108 42.041 42.059 -0.210 0.000 1.117 299 L HN 0.263 nan 8.230 nan 0.000 0.456 300 P HA 0.344 nan 4.420 nan 0.000 0.279 300 P C -2.704 174.572 177.300 -0.039 0.000 1.276 300 P CA -2.021 61.080 63.100 0.001 0.000 0.801 300 P CB -0.167 31.529 31.700 -0.006 0.000 1.127 301 P HA 0.090 nan 4.420 nan 0.000 0.267 301 P C -1.741 175.346 177.300 -0.355 0.000 1.200 301 P CA -0.842 62.157 63.100 -0.167 0.000 0.772 301 P CB -0.754 30.887 31.700 -0.099 0.000 0.855 302 P HA 0.124 nan 4.420 nan 0.000 0.261 302 P C 0.205 177.236 177.300 -0.449 0.000 1.352 302 P CA 0.333 63.140 63.100 -0.489 0.000 0.891 302 P CB -0.074 31.337 31.700 -0.482 0.000 1.383 303 F N 0.569 120.488 119.950 -0.052 0.000 2.569 303 F HA 0.292 4.819 4.527 -0.000 0.000 0.295 303 F C 1.689 177.507 175.800 0.030 0.000 1.115 303 F CA -0.484 57.529 58.000 0.022 0.000 1.450 303 F CB -1.323 37.591 39.000 -0.144 0.000 1.107 303 F HN -0.121 nan 8.300 nan 0.000 0.563 304 A N 0.511 123.382 122.820 0.085 0.000 2.555 304 A HA 0.360 4.680 4.320 -0.000 0.000 0.233 304 A C 1.700 179.315 177.584 0.052 0.000 1.060 304 A CA 0.674 52.741 52.037 0.049 0.000 0.759 304 A CB -0.866 18.141 19.000 0.012 0.000 0.995 304 A HN 1.044 nan 8.150 nan 0.000 0.506 305 G N 0.303 109.125 108.800 0.037 0.000 2.179 305 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.257 305 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.257 305 G C -0.073 174.832 174.900 0.009 0.000 1.010 305 G CA 1.025 46.136 45.100 0.019 0.000 0.736 305 G HN 1.171 nan 8.290 nan 0.000 0.513 306 E N -0.757 119.470 120.200 0.045 0.000 2.372 306 E HA 0.484 4.834 4.350 -0.000 0.000 0.279 306 E C 0.006 176.731 176.600 0.207 0.000 0.946 306 E CA -0.817 55.611 56.400 0.045 0.000 0.769 306 E CB 0.882 30.575 29.700 -0.013 0.000 1.230 306 E HN 0.341 nan 8.360 nan 0.000 0.442 307 H N 2.544 121.738 119.070 0.208 0.000 2.790 307 H HA 0.269 4.825 4.556 -0.000 0.000 0.358 307 H C -0.164 175.497 175.328 0.556 0.000 1.103 307 H CA 0.638 56.893 56.048 0.345 0.000 1.426 307 H CB 0.408 30.323 29.762 0.256 0.000 1.424 307 H HN 0.431 nan 8.280 nan 0.000 0.599 308 F N -0.394 119.771 119.950 0.359 0.000 2.613 308 F HA 0.337 4.864 4.527 -0.000 0.000 0.314 308 F C 0.350 176.286 175.800 0.227 0.000 1.075 308 F CA -0.966 57.201 58.000 0.279 0.000 0.945 308 F CB 1.427 40.521 39.000 0.158 0.000 1.310 308 F HN 0.218 nan 8.300 nan 0.000 0.467 309 E N 0.362 120.573 120.200 0.018 0.000 2.075 309 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 309 E C -0.394 176.079 176.600 -0.210 0.000 0.969 309 E CA 0.873 57.232 56.400 -0.069 0.000 0.815 309 E CB 0.192 29.923 29.700 0.051 0.000 0.776 309 E HN 0.733 nan 8.360 nan 0.000 0.457 310 Q N -0.022 119.708 119.800 -0.117 0.000 2.315 310 Q HA 0.505 4.845 4.340 -0.000 0.000 0.273 310 Q C -1.640 174.474 176.000 0.190 0.000 1.053 310 Q CA -0.403 55.419 55.803 0.032 0.000 0.817 310 Q CB 2.028 30.847 28.738 0.136 0.000 1.326 310 Q HN 0.122 nan 8.270 nan 0.000 0.423 311 I N 2.857 123.529 120.570 0.170 0.000 2.410 311 I HA 0.417 4.587 4.170 -0.000 0.000 0.286 311 I C -1.584 174.518 176.117 -0.024 0.000 1.009 311 I CA -0.241 61.104 61.300 0.074 0.000 1.111 311 I CB 1.515 39.545 38.000 0.050 0.000 1.262 311 I HN 0.704 nan 8.210 nan 0.000 0.443 312 Q N 6.837 126.605 119.800 -0.053 0.000 2.321 312 Q HA 0.328 4.668 4.340 -0.000 0.000 0.270 312 Q C -1.223 174.747 176.000 -0.049 0.000 1.032 312 Q CA -0.694 55.118 55.803 0.015 0.000 0.784 312 Q CB 1.812 30.656 28.738 0.176 0.000 1.264 312 Q HN 0.731 nan 8.270 nan 0.000 0.448 313 E N 3.015 123.171 120.200 -0.074 0.000 2.229 313 E HA 0.151 4.501 4.350 -0.000 0.000 0.283 313 E C -1.576 175.095 176.600 0.118 0.000 1.030 313 E CA -0.277 56.104 56.400 -0.031 0.000 0.836 313 E CB 0.669 30.425 29.700 0.092 0.000 1.068 313 E HN 0.592 nan 8.360 nan 0.000 0.401 314 H N 4.023 123.075 119.070 -0.031 0.000 3.083 314 H HA 0.136 4.692 4.556 0.000 0.000 0.339 314 H C -1.288 173.975 175.328 -0.109 0.000 1.020 314 H CA -0.533 55.397 56.048 -0.197 0.000 1.360 314 H CB 0.631 29.991 29.762 -0.670 0.000 1.811 314 H HN 0.575 nan 8.280 nan 0.000 0.493 315 D N 4.516 124.632 120.400 -0.474 0.000 2.735 315 D HA -0.173 4.467 4.640 -0.000 0.000 0.235 315 D C 1.218 177.448 176.300 -0.117 0.000 1.175 315 D CA 1.918 55.724 54.000 -0.323 0.000 0.683 315 D CB -1.218 39.334 40.800 -0.414 0.000 1.008 315 D HN 1.181 nan 8.370 nan 0.000 0.416 316 G N -1.040 107.756 108.800 -0.006 0.000 2.196 316 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.268 316 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.268 316 G C 0.388 175.337 174.900 0.080 0.000 0.975 316 G CA 0.795 45.944 45.100 0.082 0.000 0.648 316 G HN 0.525 nan 8.290 nan 0.000 0.538 317 L N -0.392 120.827 121.223 -0.007 0.000 2.330 317 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 317 L C 0.294 177.038 176.870 -0.211 0.000 1.013 317 L CA -1.165 53.593 54.840 -0.136 0.000 0.816 317 L CB 1.859 43.746 42.059 -0.287 0.000 1.287 317 L HN -0.022 nan 8.230 nan 0.000 0.435 318 L N 2.302 123.305 121.223 -0.367 0.000 2.294 318 L HA 0.415 4.755 4.340 -0.000 0.000 0.283 318 L C -1.040 175.526 176.870 -0.507 0.000 1.015 318 L CA -0.423 54.150 54.840 -0.444 0.000 0.831 318 L CB 0.807 42.508 42.059 -0.596 0.000 1.217 318 L HN 0.378 nan 8.230 nan 0.000 0.420 319 Y N 3.918 123.960 120.300 -0.430 0.000 2.335 319 Y HA 0.324 4.874 4.550 -0.000 0.000 0.331 319 Y C 0.315 175.939 175.900 -0.460 0.000 1.094 319 Y CA -0.565 57.153 58.100 -0.638 0.000 1.253 319 Y CB 0.996 38.845 38.460 -1.019 0.000 1.203 319 Y HN 0.299 nan 8.280 nan 0.000 0.508 320 I N 3.765 124.148 120.570 -0.312 0.000 2.354 320 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 320 I C 0.541 176.691 176.117 0.055 0.000 1.007 320 I CA -0.625 60.541 61.300 -0.223 0.000 1.167 320 I CB 0.761 38.306 38.000 -0.758 0.000 1.320 320 I HN 0.696 nan 8.210 nan 0.000 0.458 321 G N 3.492 112.479 108.800 0.311 0.000 2.389 321 G HA2 0.617 4.577 3.960 -0.000 0.000 0.328 321 G HA3 0.617 4.577 3.960 -0.000 0.000 0.328 321 G C -0.592 174.386 174.900 0.130 0.000 1.133 321 G CA -0.275 44.968 45.100 0.239 0.000 0.891 321 G HN 0.547 nan 8.290 nan 0.000 0.485 322 T N 0.438 115.017 114.554 0.041 0.000 2.868 322 T HA 0.426 4.776 4.350 -0.000 0.000 0.306 322 T C 0.131 174.840 174.700 0.014 0.000 1.224 322 T CA -0.628 61.518 62.100 0.076 0.000 1.012 322 T CB 1.381 70.210 68.868 -0.065 0.000 1.221 322 T HN 0.239 nan 8.240 nan 0.000 0.499 323 L N 2.984 124.300 121.223 0.156 0.000 2.769 323 L HA 0.424 4.764 4.340 -0.000 0.000 0.240 323 L C 0.439 177.422 176.870 0.188 0.000 1.163 323 L CA 0.003 54.934 54.840 0.151 0.000 0.962 323 L CB -0.003 42.218 42.059 0.270 0.000 1.258 323 L HN 0.791 nan 8.230 nan 0.000 0.513 324 F N -3.760 116.202 119.950 0.021 0.000 2.974 324 F HA 0.346 4.873 4.527 0.000 0.000 0.357 324 F C 0.421 176.185 175.800 -0.059 0.000 1.114 324 F CA -0.572 57.465 58.000 0.062 0.000 1.099 324 F CB 0.017 39.158 39.000 0.235 0.000 1.205 324 F HN -0.137 nan 8.300 nan 0.000 0.535 325 H N 0.665 119.034 119.070 -1.168 0.000 2.525 325 H HA 0.493 5.049 4.556 -0.000 0.000 0.340 325 H C 0.650 175.633 175.328 -0.577 0.000 1.168 325 H CA 0.146 55.715 56.048 -0.798 0.000 1.247 325 H CB 2.252 31.566 29.762 -0.746 0.000 1.568 325 H HN 0.251 nan 8.280 nan 0.000 0.536 326 G N 1.610 110.030 108.800 -0.634 0.000 3.141 326 G HA2 0.053 4.013 3.960 -0.000 0.000 0.218 326 G HA3 0.053 4.013 3.960 -0.000 0.000 0.218 326 G C -0.428 174.409 174.900 -0.105 0.000 1.170 326 G CA -0.040 44.908 45.100 -0.254 0.000 0.769 326 G HN 0.356 nan 8.290 nan 0.000 0.546 327 S N -0.771 114.993 115.700 0.107 0.000 2.548 327 S HA 0.506 4.976 4.470 -0.000 0.000 0.286 327 S C -0.314 174.445 174.600 0.266 0.000 1.098 327 S CA -0.490 57.846 58.200 0.228 0.000 0.930 327 S CB 2.585 65.971 63.200 0.310 0.000 1.070 327 S HN -0.027 nan 8.310 nan 0.000 0.480 328 V N 2.232 122.280 119.914 0.223 0.000 2.614 328 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 328 V C 0.947 177.117 176.094 0.127 0.000 1.049 328 V CA -0.070 62.355 62.300 0.207 0.000 1.038 328 V CB 0.940 32.883 31.823 0.200 0.000 0.980 328 V HN 0.964 nan 8.190 nan 0.000 0.481 329 G N 4.762 113.588 108.800 0.043 0.000 2.379 329 G HA2 0.719 4.679 3.960 -0.000 0.000 0.327 329 G HA3 0.719 4.679 3.960 -0.000 0.000 0.327 329 G C -0.931 173.813 174.900 -0.259 0.000 1.145 329 G CA -0.516 44.599 45.100 0.025 0.000 0.905 329 G HN 0.616 nan 8.290 nan 0.000 0.466 330 I N 2.302 122.724 120.570 -0.245 0.000 2.468 330 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 330 I C -0.455 175.496 176.117 -0.277 0.000 1.039 330 I CA -0.510 60.532 61.300 -0.431 0.000 1.074 330 I CB 1.991 39.698 38.000 -0.488 0.000 1.228 330 I HN 0.120 nan 8.210 nan 0.000 0.436 331 L N 6.291 127.339 121.223 -0.291 0.000 2.312 331 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 331 L C -0.134 176.648 176.870 -0.145 0.000 1.070 331 L CA -0.986 53.747 54.840 -0.179 0.000 0.805 331 L CB 1.628 43.583 42.059 -0.175 0.000 1.174 331 L HN 0.260 nan 8.230 nan 0.000 0.434 332 V N 3.583 123.454 119.914 -0.071 0.000 2.408 332 V HA 0.132 4.252 4.120 -0.000 0.000 0.267 332 V C -0.231 175.901 176.094 0.063 0.000 1.047 332 V CA -0.123 62.162 62.300 -0.025 0.000 0.937 332 V CB 0.669 32.474 31.823 -0.031 0.000 0.999 332 V HN 0.435 nan 8.190 nan 0.000 0.472 333 Y N 0.000 120.252 120.300 -0.080 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.075 58.100 -0.041 0.000 1.940 333 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758