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 3ba1_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAIGVLMMCP MSTYLEQELD KRFKLFRYWT QPAQRDFLAL QAESIRAVVG DATA SEQUENCE NSNAGADAEL IDALPKLEIV SSFSVGLDKV DLIKCEEKGV RVTNTPDVLT DATA SEQUENCE DDVADLAIGL ILAVLRRICE CDKYVRRGAW KFGDFKLTTK FSGKRVGIIG DATA SEQUENCE LGRIGLAVAE RAEAFDCPIS YFSRSKKPNT NYTYYGSVVE LASNSDILVV DATA SEQUENCE ACPLTPETTH IINREVIDAL GPKGVLINIG RGPHVDEPEL VSALVEGRLG DATA SEQUENCE GAGLDVFERE PEVPEKLFGL ENVVLLPHVG SGTVETRKVM ADLVVGNLEA DATA SEQUENCE HFSGKPLLTP VV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.587 176.600 -0.021 0.000 1.382 2 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 2 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 3 A N 3.666 126.471 122.820 -0.024 0.000 2.388 3 A HA 0.616 4.938 4.320 0.003 0.000 0.257 3 A C 0.313 177.879 177.584 -0.031 0.000 1.095 3 A CA -0.264 51.754 52.037 -0.032 0.000 0.791 3 A CB 0.242 19.217 19.000 -0.042 0.000 1.029 3 A HN 0.541 nan 8.150 nan 0.000 0.489 4 I N 2.024 122.572 120.570 -0.037 0.000 2.342 4 I HA 0.322 4.494 4.170 0.003 0.000 0.291 4 I C 1.116 177.191 176.117 -0.070 0.000 1.010 4 I CA -0.183 61.043 61.300 -0.124 0.000 1.308 4 I CB 1.412 39.188 38.000 -0.373 0.000 1.400 4 I HN 0.720 nan 8.210 nan 0.000 0.488 5 G N 6.010 114.803 108.800 -0.011 0.000 2.364 5 G HA2 0.454 4.416 3.960 0.003 0.000 0.267 5 G HA3 0.454 4.416 3.960 0.003 0.000 0.267 5 G C -0.546 174.408 174.900 0.089 0.000 1.233 5 G CA -0.157 45.029 45.100 0.144 0.000 0.885 5 G HN 0.380 nan 8.290 nan 0.000 0.490 6 V N 3.987 123.961 119.914 0.100 0.000 2.444 6 V HA 0.323 4.445 4.120 0.003 0.000 0.294 6 V C -0.410 175.814 176.094 0.217 0.000 1.022 6 V CA -0.843 61.491 62.300 0.056 0.000 0.850 6 V CB 1.567 33.312 31.823 -0.131 0.000 0.992 6 V HN 0.679 nan 8.190 nan 0.000 0.426 7 L N 6.029 127.377 121.223 0.209 0.000 2.265 7 L HA 0.600 4.942 4.340 0.003 0.000 0.289 7 L C -0.234 176.745 176.870 0.181 0.000 1.033 7 L CA 0.043 55.037 54.840 0.256 0.000 0.814 7 L CB 1.123 43.290 42.059 0.179 0.000 1.203 7 L HN 0.780 nan 8.230 nan 0.000 0.423 8 M N 5.168 124.913 119.600 0.242 0.000 2.108 8 M HA 0.218 4.701 4.480 0.003 0.000 0.354 8 M C 0.380 176.925 176.300 0.409 0.000 1.229 8 M CA -0.450 55.016 55.300 0.277 0.000 1.081 8 M CB 1.365 34.159 32.600 0.324 0.000 1.606 8 M HN 0.689 nan 8.290 nan 0.000 0.467 9 M N 3.766 123.535 119.600 0.282 0.000 2.288 9 M HA 0.094 4.576 4.480 0.003 0.000 0.266 9 M C 0.572 177.121 176.300 0.415 0.000 1.072 9 M CA 0.548 56.037 55.300 0.315 0.000 1.132 9 M CB -1.129 31.556 32.600 0.142 0.000 1.386 9 M HN 0.843 nan 8.290 nan 0.000 0.432 10 C N -1.981 117.409 119.300 0.149 0.000 3.311 10 C HA 0.595 5.057 4.460 0.003 0.000 0.325 10 C C -2.654 171.716 174.990 -1.033 0.000 1.352 10 C CA -1.621 57.202 59.018 -0.326 0.000 1.308 10 C CB 1.227 28.867 27.740 -0.166 0.000 1.619 10 C HN 0.184 nan 8.230 nan 0.000 0.469 11 P HA 0.139 nan 4.420 nan 0.000 0.231 11 P C 0.826 177.829 177.300 -0.495 0.000 1.811 11 P CA 0.075 62.459 63.100 -1.192 0.000 1.051 11 P CB -0.039 31.029 31.700 -1.054 0.000 1.951 12 M N -0.531 118.853 119.600 -0.361 0.000 2.506 12 M HA 0.170 4.652 4.480 0.003 0.000 0.260 12 M C 0.206 176.429 176.300 -0.129 0.000 1.104 12 M CA 0.704 55.898 55.300 -0.177 0.000 1.112 12 M CB 0.208 32.732 32.600 -0.126 0.000 1.401 12 M HN 0.083 nan 8.290 nan 0.000 0.473 13 S N -0.305 115.280 115.700 -0.191 0.000 2.561 13 S HA 0.244 4.716 4.470 0.003 0.000 0.292 13 S C 0.239 174.809 174.600 -0.049 0.000 1.107 13 S CA -0.493 57.644 58.200 -0.106 0.000 0.969 13 S CB 1.026 64.062 63.200 -0.275 0.000 1.150 13 S HN 0.329 nan 8.310 nan 0.000 0.451 14 T N 4.044 118.615 114.554 0.028 0.000 2.665 14 T HA -0.128 4.224 4.350 0.003 0.000 0.268 14 T C 1.384 176.131 174.700 0.078 0.000 1.035 14 T CA 2.243 64.377 62.100 0.057 0.000 1.151 14 T CB -0.626 68.285 68.868 0.073 0.000 0.862 14 T HN 0.764 nan 8.240 nan 0.000 0.438 15 Y N 1.588 121.884 120.300 -0.006 0.000 2.145 15 Y HA -0.112 4.444 4.550 0.011 0.000 0.286 15 Y C 2.165 178.057 175.900 -0.012 0.000 1.145 15 Y CA 0.990 59.092 58.100 0.004 0.000 1.148 15 Y CB -0.621 37.855 38.460 0.026 0.000 0.981 15 Y HN 0.103 nan 8.280 nan 0.000 0.507 16 L N 1.014 122.186 121.223 -0.085 0.000 2.046 16 L HA -0.178 4.164 4.340 0.003 0.000 0.208 16 L C 2.354 179.127 176.870 -0.161 0.000 1.077 16 L CA 2.329 57.042 54.840 -0.211 0.000 0.747 16 L CB -1.076 40.797 42.059 -0.308 0.000 0.896 16 L HN 0.455 nan 8.230 nan 0.000 0.432 17 E N -1.021 119.125 120.200 -0.089 0.000 2.058 17 E HA -0.297 4.055 4.350 0.003 0.000 0.194 17 E C 2.132 178.708 176.600 -0.040 0.000 0.997 17 E CA 1.651 58.047 56.400 -0.006 0.000 0.801 17 E CB -0.101 29.642 29.700 0.072 0.000 0.746 17 E HN 0.675 nan 8.360 nan 0.000 0.450 18 Q N -0.197 119.552 119.800 -0.084 0.000 2.084 18 Q HA -0.173 4.169 4.340 0.003 0.000 0.202 18 Q C 2.130 178.042 176.000 -0.147 0.000 0.978 18 Q CA 1.317 57.060 55.803 -0.098 0.000 0.844 18 Q CB 0.055 28.739 28.738 -0.089 0.000 0.898 18 Q HN 0.233 nan 8.270 nan 0.000 0.426 19 E N 0.491 120.537 120.200 -0.258 0.000 2.152 19 E HA -0.102 4.250 4.350 0.003 0.000 0.192 19 E C 2.065 178.606 176.600 -0.098 0.000 0.983 19 E CA 0.729 56.983 56.400 -0.243 0.000 0.818 19 E CB -0.005 29.453 29.700 -0.404 0.000 0.758 19 E HN 0.395 nan 8.360 nan 0.000 0.467 20 L N 0.787 121.997 121.223 -0.022 0.000 2.109 20 L HA -0.139 4.203 4.340 0.003 0.000 0.207 20 L C 2.267 179.185 176.870 0.080 0.000 1.086 20 L CA 0.976 55.901 54.840 0.141 0.000 0.760 20 L CB -0.275 41.877 42.059 0.155 0.000 0.910 20 L HN 0.002 nan 8.230 nan 0.000 0.437 21 D N 0.497 120.896 120.400 -0.002 0.000 2.178 21 D HA -0.164 4.478 4.640 0.003 0.000 0.201 21 D C 2.106 178.363 176.300 -0.072 0.000 0.980 21 D CA 1.179 55.158 54.000 -0.035 0.000 0.842 21 D CB 0.173 40.949 40.800 -0.040 0.000 0.948 21 D HN 0.166 nan 8.370 nan 0.000 0.472 22 K N -0.478 119.864 120.400 -0.096 0.000 2.148 22 K HA 0.004 4.326 4.320 0.003 0.000 0.204 22 K C 2.120 178.606 176.600 -0.190 0.000 1.050 22 K CA 0.771 56.985 56.287 -0.122 0.000 0.942 22 K CB 0.202 32.630 32.500 -0.119 0.000 0.724 22 K HN 0.065 nan 8.250 nan 0.000 0.446 23 R N -1.063 119.264 120.500 -0.288 0.000 2.225 23 R HA 0.179 4.521 4.340 0.003 0.000 0.194 23 R C -0.007 175.847 176.300 -0.742 0.000 0.957 23 R CA 0.238 55.977 56.100 -0.602 0.000 1.042 23 R CB 0.487 30.194 30.300 -0.989 0.000 1.004 23 R HN -0.030 nan 8.270 nan 0.000 0.509 24 F N -0.115 119.781 119.950 -0.091 0.000 2.691 24 F HA 0.352 4.880 4.527 0.003 0.000 0.334 24 F C -0.186 175.522 175.800 -0.154 0.000 1.107 24 F CA -1.312 56.614 58.000 -0.123 0.000 0.991 24 F CB 0.812 39.749 39.000 -0.105 0.000 1.400 24 F HN -0.428 nan 8.300 nan 0.000 0.503 25 K N 2.040 122.460 120.400 0.033 0.000 2.219 25 K HA 0.429 4.751 4.320 0.003 0.000 0.280 25 K C -1.260 175.141 176.600 -0.331 0.000 1.104 25 K CA -0.437 55.736 56.287 -0.191 0.000 0.925 25 K CB 0.121 32.487 32.500 -0.222 0.000 1.261 25 K HN 0.541 nan 8.250 nan 0.000 0.445 26 L N 5.524 126.578 121.223 -0.280 0.000 2.290 26 L HA 0.384 4.727 4.340 0.003 0.000 0.284 26 L C -1.434 175.218 176.870 -0.364 0.000 1.078 26 L CA 0.169 54.890 54.840 -0.199 0.000 0.815 26 L CB 0.201 42.223 42.059 -0.061 0.000 1.162 26 L HN 0.399 nan 8.230 nan 0.000 0.435 27 F N 4.366 124.353 119.950 0.063 0.000 2.427 27 F HA 0.548 5.077 4.527 0.004 0.000 0.346 27 F C 0.393 176.165 175.800 -0.047 0.000 1.120 27 F CA -0.595 57.441 58.000 0.060 0.000 1.033 27 F CB 1.152 40.321 39.000 0.281 0.000 1.126 27 F HN 0.321 nan 8.300 nan 0.000 0.462 28 R N 2.952 123.380 120.500 -0.120 0.000 2.230 28 R HA 0.132 4.474 4.340 0.003 0.000 0.337 28 R C 0.348 176.332 176.300 -0.527 0.000 1.063 28 R CA -0.484 55.275 56.100 -0.568 0.000 0.935 28 R CB 0.359 29.929 30.300 -1.217 0.000 1.121 28 R HN 0.705 nan 8.270 nan 0.000 0.486 29 Y N 2.882 123.059 120.300 -0.205 0.000 2.224 29 Y HA -0.238 4.314 4.550 0.003 0.000 0.289 29 Y C 1.530 177.330 175.900 -0.167 0.000 1.146 29 Y CA 1.215 59.208 58.100 -0.178 0.000 1.182 29 Y CB 0.073 38.588 38.460 0.091 0.000 0.983 29 Y HN 0.729 nan 8.280 nan 0.000 0.524 30 W N -0.189 121.051 121.300 -0.100 0.000 2.699 30 W HA 0.055 4.716 4.660 0.003 0.000 0.249 30 W C 1.754 178.168 176.519 -0.174 0.000 1.280 30 W CA 1.230 58.482 57.345 -0.154 0.000 1.345 30 W CB -1.298 28.138 29.460 -0.041 0.000 1.128 30 W HN 0.063 nan 8.180 nan 0.000 0.642 31 T N -2.571 111.565 114.554 -0.697 0.000 3.065 31 T HA 0.048 4.400 4.350 0.003 0.000 0.252 31 T C 0.865 175.336 174.700 -0.382 0.000 1.099 31 T CA -0.001 61.783 62.100 -0.528 0.000 1.063 31 T CB -0.256 68.239 68.868 -0.621 0.000 0.948 31 T HN 0.026 nan 8.240 nan 0.000 0.506 32 Q N 2.576 122.099 119.800 -0.463 0.000 2.307 32 Q HA 0.213 4.555 4.340 0.003 0.000 0.259 32 Q C -1.526 174.316 176.000 -0.264 0.000 0.998 32 Q CA -1.963 53.597 55.803 -0.406 0.000 0.923 32 Q CB 1.597 29.953 28.738 -0.637 0.000 1.196 32 Q HN 0.309 nan 8.270 nan 0.000 0.416 33 P HA -0.061 nan 4.420 nan 0.000 0.223 33 P C -0.177 177.075 177.300 -0.081 0.000 1.151 33 P CA 0.722 63.759 63.100 -0.105 0.000 0.787 33 P CB 0.571 32.230 31.700 -0.068 0.000 0.788 34 A N 0.257 123.039 122.820 -0.063 0.000 2.842 34 A HA 0.289 4.611 4.320 0.003 0.000 0.339 34 A C 1.236 178.829 177.584 0.015 0.000 1.177 34 A CA -0.493 51.533 52.037 -0.018 0.000 0.797 34 A CB 0.139 19.143 19.000 0.008 0.000 1.094 34 A HN -0.071 nan 8.150 nan 0.000 0.474 35 Q N 0.325 120.103 119.800 -0.037 0.000 2.124 35 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 35 Q C 1.657 177.782 176.000 0.210 0.000 0.977 35 Q CA 1.232 57.041 55.803 0.008 0.000 0.850 35 Q CB 0.038 28.640 28.738 -0.226 0.000 0.901 35 Q HN 0.647 nan 8.270 nan 0.000 0.429 36 R N 0.493 121.071 120.500 0.130 0.000 2.115 36 R HA -0.082 4.260 4.340 0.003 0.000 0.226 36 R C 1.583 177.937 176.300 0.091 0.000 1.100 36 R CA 1.252 57.426 56.100 0.123 0.000 0.980 36 R CB -0.559 29.787 30.300 0.077 0.000 0.875 36 R HN 0.345 nan 8.270 nan 0.000 0.445 37 D N 0.343 120.792 120.400 0.082 0.000 2.104 37 D HA -0.196 4.446 4.640 0.003 0.000 0.194 37 D C 1.680 178.018 176.300 0.063 0.000 0.994 37 D CA 0.989 55.024 54.000 0.057 0.000 0.830 37 D CB -0.115 40.717 40.800 0.053 0.000 0.959 37 D HN 0.145 nan 8.370 nan 0.000 0.452 38 F N 0.725 120.662 119.950 -0.021 0.000 2.102 38 F HA -0.096 4.433 4.527 0.003 0.000 0.298 38 F C 1.911 177.680 175.800 -0.052 0.000 1.105 38 F CA 1.322 59.298 58.000 -0.040 0.000 1.239 38 F CB -0.368 38.616 39.000 -0.027 0.000 0.991 38 F HN -0.001 nan 8.300 nan 0.000 0.474 39 L N 0.020 121.216 121.223 -0.044 0.000 2.083 39 L HA -0.205 4.137 4.340 0.003 0.000 0.209 39 L C 2.816 179.549 176.870 -0.229 0.000 1.083 39 L CA 1.065 55.785 54.840 -0.200 0.000 0.752 39 L CB -1.237 40.839 42.059 0.027 0.000 0.899 39 L HN 0.307 nan 8.230 nan 0.000 0.433 40 A N 0.288 123.030 122.820 -0.131 0.000 1.877 40 A HA -0.193 4.129 4.320 0.003 0.000 0.216 40 A C 2.251 179.734 177.584 -0.168 0.000 1.186 40 A CA 1.495 53.462 52.037 -0.117 0.000 0.620 40 A CB -0.746 18.218 19.000 -0.061 0.000 0.822 40 A HN 0.352 nan 8.150 nan 0.000 0.443 41 L N -0.990 120.109 121.223 -0.207 0.000 2.079 41 L HA -0.184 4.158 4.340 0.003 0.000 0.210 41 L C 1.902 178.586 176.870 -0.310 0.000 1.081 41 L CA 1.126 55.837 54.840 -0.215 0.000 0.752 41 L CB -0.260 41.688 42.059 -0.186 0.000 0.896 41 L HN 0.408 nan 8.230 nan 0.000 0.433 42 Q N -1.008 118.481 119.800 -0.518 0.000 2.188 42 Q HA 0.233 4.575 4.340 0.003 0.000 0.212 42 Q C 1.831 177.609 176.000 -0.370 0.000 0.846 42 Q CA 0.511 55.977 55.803 -0.560 0.000 0.989 42 Q CB 0.659 28.741 28.738 -1.093 0.000 1.114 42 Q HN 0.353 nan 8.270 nan 0.000 0.488 43 A N 1.174 123.840 122.820 -0.257 0.000 1.948 43 A HA -0.183 4.139 4.320 0.003 0.000 0.220 43 A C 1.776 179.293 177.584 -0.112 0.000 1.177 43 A CA 1.313 53.252 52.037 -0.163 0.000 0.636 43 A CB 0.005 18.935 19.000 -0.117 0.000 0.815 43 A HN 0.146 nan 8.150 nan 0.000 0.449 44 E N -0.153 119.988 120.200 -0.099 0.000 2.489 44 E HA 0.055 4.407 4.350 0.003 0.000 0.193 44 E C 1.351 177.929 176.600 -0.037 0.000 1.057 44 E CA 0.697 57.065 56.400 -0.054 0.000 0.866 44 E CB 0.127 29.803 29.700 -0.041 0.000 0.916 44 E HN 0.586 nan 8.360 nan 0.000 0.500 45 S N 0.006 115.670 115.700 -0.060 0.000 2.505 45 S HA 0.237 4.709 4.470 0.003 0.000 0.216 45 S C 0.917 175.547 174.600 0.050 0.000 1.018 45 S CA -0.233 57.973 58.200 0.010 0.000 0.911 45 S CB 0.852 64.079 63.200 0.045 0.000 0.818 45 S HN 0.083 nan 8.310 nan 0.000 0.497 46 I N 2.287 122.849 120.570 -0.013 0.000 2.315 46 I HA 0.325 4.497 4.170 0.003 0.000 0.291 46 I C 1.023 177.169 176.117 0.048 0.000 1.006 46 I CA -0.190 61.131 61.300 0.035 0.000 1.265 46 I CB 1.221 39.194 38.000 -0.045 0.000 1.387 46 I HN -0.008 nan 8.210 nan 0.000 0.475 47 R N 4.280 124.833 120.500 0.088 0.000 2.404 47 R HA 0.491 4.833 4.340 0.003 0.000 0.237 47 R C -0.073 176.349 176.300 0.203 0.000 0.907 47 R CA -0.107 56.090 56.100 0.162 0.000 1.063 47 R CB 0.925 31.370 30.300 0.242 0.000 1.134 47 R HN 0.677 nan 8.270 nan 0.000 0.529 48 A N 0.390 123.286 122.820 0.127 0.000 2.549 48 A HA 0.621 4.943 4.320 0.003 0.000 0.297 48 A C -1.278 176.322 177.584 0.027 0.000 1.061 48 A CA -0.517 51.561 52.037 0.069 0.000 0.690 48 A CB 1.947 21.007 19.000 0.099 0.000 1.287 48 A HN -0.052 nan 8.150 nan 0.000 0.402 49 V N 1.421 121.334 119.914 -0.001 0.000 2.604 49 V HA 0.556 4.678 4.120 0.003 0.000 0.305 49 V C -0.588 175.511 176.094 0.008 0.000 1.043 49 V CA -0.538 61.766 62.300 0.006 0.000 0.888 49 V CB 1.821 33.634 31.823 -0.017 0.000 0.995 49 V HN 0.715 nan 8.190 nan 0.000 0.429 50 V N 4.074 124.008 119.914 0.033 0.000 2.384 50 V HA 0.828 4.950 4.120 0.003 0.000 0.287 50 V C 0.611 176.739 176.094 0.057 0.000 1.020 50 V CA 0.018 62.343 62.300 0.041 0.000 0.850 50 V CB 1.361 33.205 31.823 0.034 0.000 0.987 50 V HN 0.992 nan 8.190 nan 0.000 0.436 51 G N 3.811 112.649 108.800 0.063 0.000 3.013 51 G HA2 0.778 4.740 3.960 0.003 0.000 0.278 51 G HA3 0.778 4.740 3.960 0.003 0.000 0.278 51 G C -0.898 174.069 174.900 0.111 0.000 1.353 51 G CA -0.540 44.602 45.100 0.070 0.000 1.043 51 G HN 0.734 nan 8.290 nan 0.000 0.523 52 N N -3.307 115.453 118.700 0.100 0.000 3.587 52 N HA 0.184 4.926 4.740 0.003 0.000 0.339 52 N C 0.994 176.542 175.510 0.064 0.000 1.636 52 N CA 0.236 53.360 53.050 0.123 0.000 0.788 52 N CB 0.385 38.983 38.487 0.184 0.000 2.205 52 N HN 0.463 nan 8.380 nan 0.000 0.600 53 S N -1.232 114.491 115.700 0.038 0.000 2.522 53 S HA 0.106 4.579 4.470 0.003 0.000 0.227 53 S C 0.630 175.260 174.600 0.051 0.000 0.986 53 S CA 0.252 58.475 58.200 0.038 0.000 0.929 53 S CB -0.472 62.754 63.200 0.042 0.000 0.769 53 S HN 0.533 nan 8.310 nan 0.000 0.529 54 N N 1.644 120.369 118.700 0.042 0.000 2.415 54 N HA 0.324 5.066 4.740 0.003 0.000 0.174 54 N C 0.084 175.624 175.510 0.049 0.000 1.048 54 N CA 0.729 53.808 53.050 0.047 0.000 0.895 54 N CB 0.624 39.131 38.487 0.033 0.000 1.036 54 N HN 0.502 nan 8.380 nan 0.000 0.449 55 A N -0.098 122.752 122.820 0.050 0.000 2.429 55 A HA 0.706 5.028 4.320 0.003 0.000 0.289 55 A C 0.130 177.745 177.584 0.051 0.000 1.043 55 A CA -0.413 51.660 52.037 0.061 0.000 0.722 55 A CB 1.292 20.344 19.000 0.087 0.000 1.243 55 A HN 0.171 nan 8.150 nan 0.000 0.415 56 G N 0.565 109.388 108.800 0.037 0.000 3.407 56 G HA2 0.774 4.736 3.960 0.003 0.000 0.187 56 G HA3 0.774 4.736 3.960 0.003 0.000 0.187 56 G C -0.094 174.806 174.900 0.001 0.000 1.262 56 G CA 0.133 45.247 45.100 0.023 0.000 0.808 56 G HN 1.994 nan 8.290 nan 0.000 0.687 57 A N 1.090 123.907 122.820 -0.005 0.000 2.599 57 A HA 0.603 4.926 4.320 0.003 0.000 0.281 57 A C -1.028 176.549 177.584 -0.013 0.000 1.137 57 A CA -0.417 51.608 52.037 -0.021 0.000 0.767 57 A CB 0.862 19.845 19.000 -0.028 0.000 1.266 57 A HN 0.654 nan 8.150 nan 0.000 0.420 58 D N 1.822 122.216 120.400 -0.009 0.000 2.466 58 D HA 0.595 5.237 4.640 0.003 0.000 0.262 58 D C 1.283 177.579 176.300 -0.007 0.000 1.177 58 D CA 0.003 54.001 54.000 -0.003 0.000 1.035 58 D CB 0.772 41.575 40.800 0.006 0.000 1.105 58 D HN 0.356 nan 8.370 nan 0.000 0.551 59 A N -0.598 122.220 122.820 -0.003 0.000 1.940 59 A HA -0.226 4.096 4.320 0.003 0.000 0.219 59 A C 1.994 179.575 177.584 -0.006 0.000 1.176 59 A CA 1.905 53.939 52.037 -0.005 0.000 0.631 59 A CB -1.010 17.988 19.000 -0.002 0.000 0.814 59 A HN 0.763 nan 8.150 nan 0.000 0.446 60 E N -0.772 119.427 120.200 -0.001 0.000 2.106 60 E HA -0.160 4.192 4.350 0.003 0.000 0.192 60 E C 1.888 178.484 176.600 -0.007 0.000 0.984 60 E CA 1.101 57.502 56.400 0.001 0.000 0.806 60 E CB -0.137 29.571 29.700 0.012 0.000 0.750 60 E HN 0.488 nan 8.360 nan 0.000 0.458 61 L N 0.862 122.076 121.223 -0.016 0.000 2.056 61 L HA -0.108 4.234 4.340 0.003 0.000 0.207 61 L C 2.052 178.896 176.870 -0.042 0.000 1.078 61 L CA 1.370 56.186 54.840 -0.040 0.000 0.749 61 L CB -0.200 41.819 42.059 -0.067 0.000 0.901 61 L HN 0.182 nan 8.230 nan 0.000 0.433 62 I N -0.401 120.149 120.570 -0.032 0.000 2.226 62 I HA -0.282 3.890 4.170 0.003 0.000 0.245 62 I C 1.926 178.028 176.117 -0.026 0.000 1.100 62 I CA 1.312 62.594 61.300 -0.030 0.000 1.374 62 I CB -0.530 37.456 38.000 -0.023 0.000 1.057 62 I HN 0.266 nan 8.210 nan 0.000 0.413 63 D N 0.979 121.367 120.400 -0.020 0.000 2.178 63 D HA -0.112 4.530 4.640 0.003 0.000 0.201 63 D C 2.114 178.401 176.300 -0.022 0.000 0.980 63 D CA 1.384 55.374 54.000 -0.017 0.000 0.842 63 D CB -0.037 40.756 40.800 -0.011 0.000 0.948 63 D HN 0.356 nan 8.370 nan 0.000 0.472 64 A N -0.213 122.591 122.820 -0.027 0.000 2.206 64 A HA 0.091 4.413 4.320 0.003 0.000 0.211 64 A C 1.093 178.644 177.584 -0.054 0.000 1.158 64 A CA 0.230 52.246 52.037 -0.035 0.000 0.761 64 A CB -0.036 18.948 19.000 -0.028 0.000 0.801 64 A HN 0.180 nan 8.150 nan 0.000 0.473 65 L N 0.475 121.667 121.223 -0.051 0.000 2.581 65 L HA 0.252 4.594 4.340 0.003 0.000 0.241 65 L C -1.864 174.985 176.870 -0.035 0.000 1.265 65 L CA -1.398 53.409 54.840 -0.055 0.000 0.954 65 L CB 1.433 43.457 42.059 -0.057 0.000 1.269 65 L HN 0.074 nan 8.230 nan 0.000 0.475 66 P HA -0.128 nan 4.420 nan 0.000 0.225 66 P C 0.739 178.036 177.300 -0.006 0.000 1.148 66 P CA 0.974 64.062 63.100 -0.018 0.000 0.779 66 P CB 0.283 31.972 31.700 -0.020 0.000 0.780 67 K N -0.543 119.854 120.400 -0.004 0.000 2.387 67 K HA 0.156 4.478 4.320 0.003 0.000 0.198 67 K C 0.646 177.269 176.600 0.037 0.000 1.022 67 K CA -0.963 55.336 56.287 0.021 0.000 1.128 67 K CB -0.633 31.881 32.500 0.023 0.000 0.853 67 K HN 0.157 nan 8.250 nan 0.000 0.523 68 L N 2.082 123.313 121.223 0.015 0.000 2.540 68 L HA -0.066 4.276 4.340 0.003 0.000 0.276 68 L C 0.830 177.706 176.870 0.009 0.000 1.212 68 L CA 1.144 55.990 54.840 0.010 0.000 0.893 68 L CB 0.345 42.394 42.059 -0.017 0.000 1.138 68 L HN 0.201 nan 8.230 nan 0.000 0.491 69 E N 4.987 125.186 120.200 -0.002 0.000 2.453 69 E HA 0.319 4.671 4.350 0.003 0.000 0.211 69 E C -0.290 176.142 176.600 -0.281 0.000 0.897 69 E CA 0.057 56.415 56.400 -0.070 0.000 1.063 69 E CB 1.045 30.779 29.700 0.057 0.000 1.080 69 E HN 0.601 nan 8.360 nan 0.000 0.512 70 I N 0.734 121.135 120.570 -0.282 0.000 2.743 70 I HA 0.198 4.370 4.170 0.003 0.000 0.292 70 I C -1.919 174.094 176.117 -0.172 0.000 1.343 70 I CA -0.916 60.180 61.300 -0.340 0.000 1.038 70 I CB 2.063 39.659 38.000 -0.673 0.000 1.311 70 I HN -0.303 nan 8.210 nan 0.000 0.426 71 V N 5.835 125.675 119.914 -0.124 0.000 2.350 71 V HA 0.457 4.579 4.120 0.003 0.000 0.285 71 V C -0.137 175.927 176.094 -0.051 0.000 1.014 71 V CA -0.364 61.897 62.300 -0.065 0.000 0.831 71 V CB 1.453 33.250 31.823 -0.043 0.000 1.000 71 V HN 0.726 nan 8.190 nan 0.000 0.433 72 S N 3.274 118.958 115.700 -0.027 0.000 2.448 72 S HA 0.412 4.884 4.470 0.003 0.000 0.320 72 S C 0.033 174.664 174.600 0.051 0.000 1.071 72 S CA -0.236 57.969 58.200 0.007 0.000 1.113 72 S CB 1.405 64.612 63.200 0.013 0.000 0.972 72 S HN 0.702 nan 8.310 nan 0.000 0.465 73 S N 2.125 117.862 115.700 0.062 0.000 2.508 73 S HA 0.471 4.943 4.470 0.003 0.000 0.284 73 S C -0.440 174.259 174.600 0.164 0.000 1.192 73 S CA -0.560 57.699 58.200 0.097 0.000 1.070 73 S CB 0.131 63.367 63.200 0.061 0.000 1.004 73 S HN 0.597 nan 8.310 nan 0.000 0.493 74 F N 5.815 125.772 119.950 0.012 0.000 2.669 74 F HA 0.445 4.972 4.527 -0.000 0.000 0.353 74 F C 0.262 176.063 175.800 0.001 0.000 1.192 74 F CA -0.044 57.964 58.000 0.014 0.000 1.317 74 F CB -0.751 38.258 39.000 0.015 0.000 1.652 74 F HN 0.539 nan 8.300 nan 0.000 0.608 75 S N 0.537 116.211 115.700 -0.044 0.000 2.597 75 S HA 0.230 4.702 4.470 0.003 0.000 0.274 75 S C -0.416 174.158 174.600 -0.044 0.000 1.132 75 S CA -0.291 57.857 58.200 -0.087 0.000 0.835 75 S CB 0.946 64.130 63.200 -0.026 0.000 1.092 75 S HN 0.103 nan 8.310 nan 0.000 0.457 76 V N 1.395 121.284 119.914 -0.041 0.000 2.599 76 V HA 0.353 4.475 4.120 0.003 0.000 0.245 76 V C 1.330 177.428 176.094 0.007 0.000 1.046 76 V CA 1.820 64.112 62.300 -0.013 0.000 1.065 76 V CB -0.594 31.222 31.823 -0.011 0.000 0.703 76 V HN 1.243 nan 8.190 nan 0.000 0.464 77 G N -0.285 108.524 108.800 0.015 0.000 2.527 77 G HA2 0.424 4.386 3.960 0.003 0.000 0.248 77 G HA3 0.424 4.386 3.960 0.003 0.000 0.248 77 G C -0.205 174.709 174.900 0.024 0.000 1.231 77 G CA -0.338 44.779 45.100 0.027 0.000 0.838 77 G HN 0.405 nan 8.290 nan 0.000 0.570 78 L N 1.130 122.367 121.223 0.023 0.000 3.366 78 L HA 0.180 4.522 4.340 0.003 0.000 0.304 78 L C 1.399 178.279 176.870 0.017 0.000 1.292 78 L CA -0.170 54.682 54.840 0.019 0.000 1.012 78 L CB 0.570 42.638 42.059 0.015 0.000 1.414 78 L HN 0.745 nan 8.230 nan 0.000 0.603 79 D N -0.114 120.296 120.400 0.017 0.000 2.309 79 D HA -0.182 4.460 4.640 0.003 0.000 0.212 79 D C 1.102 177.407 176.300 0.009 0.000 0.968 79 D CA 0.787 54.793 54.000 0.009 0.000 0.882 79 D CB 0.252 41.050 40.800 -0.002 0.000 0.918 79 D HN 0.204 nan 8.370 nan 0.000 0.503 80 K N 0.618 121.028 120.400 0.016 0.000 2.387 80 K HA 0.197 4.519 4.320 0.003 0.000 0.198 80 K C 0.040 176.648 176.600 0.013 0.000 1.022 80 K CA -0.112 56.185 56.287 0.018 0.000 1.128 80 K CB 1.651 34.167 32.500 0.027 0.000 0.853 80 K HN 0.098 nan 8.250 nan 0.000 0.523 81 V N 1.824 121.744 119.914 0.010 0.000 2.459 81 V HA 0.128 4.250 4.120 0.003 0.000 0.295 81 V C -0.190 175.905 176.094 0.001 0.000 1.029 81 V CA -1.144 61.159 62.300 0.004 0.000 0.874 81 V CB 2.069 33.894 31.823 0.003 0.000 0.985 81 V HN 0.036 nan 8.190 nan 0.000 0.438 82 D N 4.091 124.490 120.400 -0.002 0.000 2.435 82 D HA 0.203 4.845 4.640 0.003 0.000 0.230 82 D C 1.063 177.360 176.300 -0.005 0.000 1.215 82 D CA 0.086 54.084 54.000 -0.003 0.000 0.947 82 D CB 0.804 41.602 40.800 -0.003 0.000 1.048 82 D HN 0.478 nan 8.370 nan 0.000 0.512 83 L N 3.311 124.533 121.223 -0.002 0.000 2.083 83 L HA -0.157 4.185 4.340 0.003 0.000 0.209 83 L C 2.295 179.163 176.870 -0.004 0.000 1.083 83 L CA 0.752 55.590 54.840 -0.004 0.000 0.752 83 L CB -0.199 41.860 42.059 -0.000 0.000 0.899 83 L HN 0.470 nan 8.230 nan 0.000 0.433 84 I N -0.018 120.551 120.570 -0.002 0.000 2.179 84 I HA -0.291 3.881 4.170 0.003 0.000 0.242 84 I C 2.669 178.783 176.117 -0.004 0.000 1.088 84 I CA 1.205 62.504 61.300 -0.002 0.000 1.357 84 I CB -0.233 37.767 38.000 0.000 0.000 1.051 84 I HN 0.172 nan 8.210 nan 0.000 0.409 85 K N 0.841 121.238 120.400 -0.005 0.000 2.057 85 K HA -0.145 4.177 4.320 0.003 0.000 0.207 85 K C 2.169 178.763 176.600 -0.010 0.000 1.049 85 K CA 1.648 57.931 56.287 -0.007 0.000 0.931 85 K CB -0.468 32.028 32.500 -0.007 0.000 0.714 85 K HN 0.298 nan 8.250 nan 0.000 0.440 86 C N 1.171 120.463 119.300 -0.013 0.000 2.413 86 C HA -0.068 4.394 4.460 0.003 0.000 0.276 86 C C 2.560 177.540 174.990 -0.016 0.000 1.236 86 C CA 0.959 59.966 59.018 -0.019 0.000 1.735 86 C CB -0.759 26.967 27.740 -0.024 0.000 2.031 86 C HN 0.622 nan 8.230 nan 0.000 0.474 87 E N 1.155 121.348 120.200 -0.011 0.000 2.051 87 E HA -0.230 4.122 4.350 0.003 0.000 0.192 87 E C 2.176 178.772 176.600 -0.006 0.000 0.991 87 E CA 1.598 57.993 56.400 -0.008 0.000 0.799 87 E CB -0.513 29.183 29.700 -0.005 0.000 0.748 87 E HN 0.786 nan 8.360 nan 0.000 0.449 88 E N 0.071 120.268 120.200 -0.005 0.000 2.118 88 E HA -0.195 4.157 4.350 0.003 0.000 0.195 88 E C 1.456 178.054 176.600 -0.004 0.000 0.992 88 E CA 1.124 57.521 56.400 -0.004 0.000 0.804 88 E CB 0.096 29.794 29.700 -0.003 0.000 0.741 88 E HN -0.027 nan 8.360 nan 0.000 0.458 89 K N -0.647 119.749 120.400 -0.007 0.000 2.374 89 K HA 0.084 4.406 4.320 0.003 0.000 0.196 89 K C 0.888 177.484 176.600 -0.006 0.000 1.023 89 K CA 0.685 56.968 56.287 -0.006 0.000 1.103 89 K CB 0.891 33.385 32.500 -0.010 0.000 0.848 89 K HN 0.353 nan 8.250 nan 0.000 0.528 90 G N 1.446 110.242 108.800 -0.006 0.000 2.147 90 G HA2 -0.228 3.734 3.960 0.003 0.000 0.244 90 G HA3 -0.228 3.734 3.960 0.003 0.000 0.244 90 G C 0.066 174.959 174.900 -0.013 0.000 1.005 90 G CA 0.206 45.304 45.100 -0.004 0.000 0.713 90 G HN 0.115 nan 8.290 nan 0.000 0.515 91 V N 1.985 121.883 119.914 -0.027 0.000 2.432 91 V HA 0.521 4.643 4.120 0.003 0.000 0.275 91 V C 0.831 176.884 176.094 -0.067 0.000 1.043 91 V CA -1.050 61.219 62.300 -0.053 0.000 0.925 91 V CB 1.352 33.145 31.823 -0.049 0.000 0.985 91 V HN 0.328 nan 8.190 nan 0.000 0.466 92 R N 3.238 123.670 120.500 -0.114 0.000 2.539 92 R HA 0.581 4.923 4.340 0.003 0.000 0.275 92 R C -0.743 175.492 176.300 -0.108 0.000 1.077 92 R CA -0.406 55.628 56.100 -0.110 0.000 1.097 92 R CB 1.218 31.430 30.300 -0.148 0.000 1.018 92 R HN 0.467 nan 8.270 nan 0.000 0.483 93 V N 1.491 121.364 119.914 -0.067 0.000 2.638 93 V HA 0.450 4.572 4.120 0.003 0.000 0.306 93 V C 0.175 176.249 176.094 -0.033 0.000 1.052 93 V CA -0.798 61.472 62.300 -0.049 0.000 0.885 93 V CB 1.980 33.785 31.823 -0.029 0.000 0.999 93 V HN 0.986 nan 8.190 nan 0.000 0.424 94 T N 1.089 115.628 114.554 -0.025 0.000 2.924 94 T HA 0.768 5.120 4.350 0.003 0.000 0.291 94 T C -0.616 174.093 174.700 0.014 0.000 1.045 94 T CA -0.744 61.354 62.100 -0.004 0.000 1.015 94 T CB 2.527 71.395 68.868 0.001 0.000 1.103 94 T HN 0.763 nan 8.240 nan 0.000 0.496 95 N N -0.472 118.240 118.700 0.020 0.000 3.343 95 N HA 0.487 5.229 4.740 0.003 0.000 0.330 95 N C -1.054 174.471 175.510 0.026 0.000 1.560 95 N CA -0.615 52.450 53.050 0.025 0.000 0.752 95 N CB 0.972 39.468 38.487 0.015 0.000 1.863 95 N HN 0.847 nan 8.380 nan 0.000 0.636 96 T N -2.261 112.298 114.554 0.008 0.000 3.327 96 T HA 0.474 4.826 4.350 0.003 0.000 0.373 96 T C -2.842 171.850 174.700 -0.014 0.000 1.589 96 T CA -1.342 60.756 62.100 -0.004 0.000 1.497 96 T CB 0.541 69.388 68.868 -0.035 0.000 1.032 96 T HN 0.410 nan 8.240 nan 0.000 0.640 97 P HA 0.336 nan 4.420 nan 0.000 0.277 97 P C 0.154 177.452 177.300 -0.003 0.000 1.240 97 P CA 0.266 63.365 63.100 -0.002 0.000 0.798 97 P CB 0.888 32.590 31.700 0.005 0.000 0.979 98 D N -0.822 119.576 120.400 -0.004 0.000 2.719 98 D HA -0.187 4.455 4.640 0.003 0.000 0.170 98 D C 1.359 177.655 176.300 -0.006 0.000 1.631 98 D CA 2.034 56.033 54.000 -0.002 0.000 1.883 98 D CB -1.488 39.314 40.800 0.002 0.000 1.378 98 D HN 0.390 nan 8.370 nan 0.000 0.448 99 V N 0.040 119.947 119.914 -0.011 0.000 2.970 99 V HA -0.067 4.055 4.120 0.003 0.000 0.260 99 V C 2.135 178.213 176.094 -0.028 0.000 1.100 99 V CA 2.002 64.293 62.300 -0.015 0.000 1.122 99 V CB -0.697 31.118 31.823 -0.012 0.000 0.721 99 V HN 0.327 nan 8.190 nan 0.000 0.483 100 L N -2.641 118.560 121.223 -0.036 0.000 2.693 100 L HA 0.451 4.793 4.340 0.003 0.000 0.235 100 L C 1.843 178.700 176.870 -0.021 0.000 1.127 100 L CA 0.820 55.635 54.840 -0.042 0.000 0.914 100 L CB -1.446 40.571 42.059 -0.071 0.000 1.193 100 L HN -0.001 nan 8.230 nan 0.000 0.502 101 T N 0.335 114.882 114.554 -0.012 0.000 2.684 101 T HA -0.173 4.179 4.350 0.003 0.000 0.267 101 T C 1.362 176.063 174.700 0.002 0.000 1.036 101 T CA 2.206 64.305 62.100 -0.002 0.000 1.148 101 T CB -0.270 68.599 68.868 0.002 0.000 0.863 101 T HN 0.419 nan 8.240 nan 0.000 0.436 102 D N 0.982 121.384 120.400 0.002 0.000 2.117 102 D HA -0.077 4.565 4.640 0.003 0.000 0.197 102 D C 2.042 178.345 176.300 0.006 0.000 0.987 102 D CA 0.897 54.902 54.000 0.008 0.000 0.829 102 D CB -0.429 40.377 40.800 0.009 0.000 0.961 102 D HN 0.266 nan 8.370 nan 0.000 0.460 103 D N 0.016 120.415 120.400 -0.002 0.000 2.144 103 D HA -0.083 4.559 4.640 0.003 0.000 0.200 103 D C 2.238 178.537 176.300 -0.001 0.000 0.978 103 D CA 0.341 54.340 54.000 -0.002 0.000 0.833 103 D CB 0.084 40.878 40.800 -0.010 0.000 0.961 103 D HN 0.039 nan 8.370 nan 0.000 0.470 104 V N 1.247 121.161 119.914 -0.001 0.000 2.358 104 V HA -0.190 3.932 4.120 0.003 0.000 0.246 104 V C 2.525 178.617 176.094 -0.004 0.000 1.047 104 V CA 1.678 63.980 62.300 0.002 0.000 1.035 104 V CB -0.666 31.161 31.823 0.007 0.000 0.658 104 V HN 0.158 nan 8.190 nan 0.000 0.452 105 A N -0.100 122.720 122.820 0.000 0.000 1.933 105 A HA -0.242 4.080 4.320 0.003 0.000 0.218 105 A C 1.956 179.541 177.584 0.001 0.000 1.175 105 A CA 1.975 54.013 52.037 0.001 0.000 0.628 105 A CB -0.616 18.392 19.000 0.013 0.000 0.814 105 A HN 0.527 nan 8.150 nan 0.000 0.444 106 D N -0.470 119.935 120.400 0.008 0.000 2.123 106 D HA -0.137 4.505 4.640 0.003 0.000 0.196 106 D C 1.771 178.063 176.300 -0.013 0.000 0.992 106 D CA 1.187 55.193 54.000 0.010 0.000 0.833 106 D CB -0.364 40.445 40.800 0.015 0.000 0.954 106 D HN 0.349 nan 8.370 nan 0.000 0.455 107 L N 0.530 121.743 121.223 -0.017 0.000 2.141 107 L HA 0.003 4.346 4.340 0.003 0.000 0.209 107 L C 2.082 178.917 176.870 -0.059 0.000 1.094 107 L CA 1.313 56.135 54.840 -0.030 0.000 0.763 107 L CB -0.604 41.446 42.059 -0.015 0.000 0.908 107 L HN -0.032 nan 8.230 nan 0.000 0.437 108 A N -0.181 122.603 122.820 -0.060 0.000 1.883 108 A HA -0.199 4.123 4.320 0.003 0.000 0.217 108 A C 2.119 179.615 177.584 -0.147 0.000 1.186 108 A CA 2.023 54.005 52.037 -0.092 0.000 0.624 108 A CB -0.729 18.227 19.000 -0.072 0.000 0.822 108 A HN 0.402 nan 8.150 nan 0.000 0.444 109 I N -0.102 120.388 120.570 -0.134 0.000 2.252 109 I HA -0.153 4.019 4.170 0.003 0.000 0.245 109 I C 2.691 178.660 176.117 -0.247 0.000 1.102 109 I CA 1.437 62.602 61.300 -0.225 0.000 1.385 109 I CB -2.046 35.884 38.000 -0.116 0.000 1.064 109 I HN 0.353 nan 8.210 nan 0.000 0.414 110 G N 1.109 109.826 108.800 -0.139 0.000 2.442 110 G HA2 -0.194 3.768 3.960 0.003 0.000 0.219 110 G HA3 -0.194 3.768 3.960 0.003 0.000 0.219 110 G C 1.878 176.691 174.900 -0.145 0.000 1.141 110 G CA 0.390 45.419 45.100 -0.118 0.000 0.763 110 G HN 0.303 nan 8.290 nan 0.000 0.554 111 L N -0.050 121.086 121.223 -0.145 0.000 2.056 111 L HA 0.005 4.347 4.340 0.003 0.000 0.207 111 L C 2.850 179.599 176.870 -0.202 0.000 1.078 111 L CA 0.597 55.353 54.840 -0.141 0.000 0.749 111 L CB -0.294 41.695 42.059 -0.116 0.000 0.901 111 L HN 0.205 nan 8.230 nan 0.000 0.433 112 I N -0.354 120.033 120.570 -0.306 0.000 2.127 112 I HA -0.355 3.817 4.170 0.003 0.000 0.241 112 I C 2.414 178.262 176.117 -0.448 0.000 1.075 112 I CA 1.568 62.599 61.300 -0.449 0.000 1.334 112 I CB -0.279 37.259 38.000 -0.770 0.000 1.040 112 I HN 0.196 nan 8.210 nan 0.000 0.405 113 L N 0.327 121.274 121.223 -0.459 0.000 2.083 113 L HA -0.204 4.138 4.340 0.003 0.000 0.209 113 L C 2.787 179.552 176.870 -0.175 0.000 1.083 113 L CA 1.339 55.999 54.840 -0.301 0.000 0.752 113 L CB -0.679 41.247 42.059 -0.222 0.000 0.899 113 L HN 0.256 nan 8.230 nan 0.000 0.433 114 A N -0.607 122.121 122.820 -0.154 0.000 1.933 114 A HA -0.126 4.196 4.320 0.003 0.000 0.218 114 A C 2.302 179.831 177.584 -0.091 0.000 1.175 114 A CA 1.735 53.708 52.037 -0.107 0.000 0.628 114 A CB -0.652 18.297 19.000 -0.086 0.000 0.814 114 A HN 0.199 nan 8.150 nan 0.000 0.444 115 V N -0.600 119.252 119.914 -0.104 0.000 2.273 115 V HA -0.161 3.961 4.120 0.003 0.000 0.242 115 V C 2.451 178.507 176.094 -0.063 0.000 1.035 115 V CA 1.719 63.975 62.300 -0.073 0.000 1.013 115 V CB -0.766 31.008 31.823 -0.081 0.000 0.652 115 V HN 0.457 nan 8.190 nan 0.000 0.452 116 L N -0.110 121.056 121.223 -0.094 0.000 2.083 116 L HA -0.065 4.277 4.340 0.003 0.000 0.209 116 L C 2.338 179.195 176.870 -0.021 0.000 1.083 116 L CA 1.757 56.565 54.840 -0.053 0.000 0.752 116 L CB -0.668 41.354 42.059 -0.062 0.000 0.899 116 L HN 0.197 nan 8.230 nan 0.000 0.433 117 R N -0.192 120.283 120.500 -0.042 0.000 2.317 117 R HA 0.171 4.513 4.340 0.003 0.000 0.208 117 R C 0.028 176.295 176.300 -0.056 0.000 0.914 117 R CA -0.160 55.920 56.100 -0.034 0.000 1.060 117 R CB -0.078 30.195 30.300 -0.045 0.000 1.015 117 R HN 0.177 nan 8.270 nan 0.000 0.498 118 R N 0.559 121.035 120.500 -0.040 0.000 3.333 118 R HA -0.182 4.160 4.340 0.003 0.000 0.256 118 R C 0.968 177.172 176.300 -0.160 0.000 1.010 118 R CA 0.344 56.422 56.100 -0.037 0.000 0.680 118 R CB -2.740 27.631 30.300 0.118 0.000 1.102 118 R HN 0.341 nan 8.270 nan 0.000 0.440 119 I N -1.268 119.218 120.570 -0.139 0.000 2.226 119 I HA -0.328 3.844 4.170 0.003 0.000 0.245 119 I C 2.290 178.315 176.117 -0.154 0.000 1.100 119 I CA 1.922 63.123 61.300 -0.166 0.000 1.374 119 I CB -0.195 37.735 38.000 -0.117 0.000 1.057 119 I HN 0.328 nan 8.210 nan 0.000 0.413 120 C N 0.465 119.706 119.300 -0.099 0.000 2.440 120 C HA -0.081 4.381 4.460 0.003 0.000 0.278 120 C C 2.684 177.637 174.990 -0.062 0.000 1.295 120 C CA 0.398 59.375 59.018 -0.068 0.000 1.738 120 C CB -0.920 26.798 27.740 -0.036 0.000 1.987 120 C HN 0.480 nan 8.230 nan 0.000 0.492 121 E N 0.190 120.357 120.200 -0.054 0.000 2.072 121 E HA -0.147 4.205 4.350 0.003 0.000 0.191 121 E C 2.202 178.730 176.600 -0.120 0.000 0.985 121 E CA 1.048 57.459 56.400 0.018 0.000 0.801 121 E CB -0.758 29.046 29.700 0.172 0.000 0.750 121 E HN 0.654 nan 8.360 nan 0.000 0.452 122 C N 1.464 120.466 119.300 -0.497 0.000 2.413 122 C HA -0.138 4.324 4.460 0.003 0.000 0.276 122 C C 2.446 177.269 174.990 -0.279 0.000 1.236 122 C CA 0.883 59.450 59.018 -0.751 0.000 1.735 122 C CB -0.747 26.497 27.740 -0.828 0.000 2.031 122 C HN 0.511 nan 8.230 nan 0.000 0.474 123 D N 0.380 120.669 120.400 -0.184 0.000 2.117 123 D HA -0.147 4.495 4.640 0.003 0.000 0.197 123 D C 2.068 178.360 176.300 -0.012 0.000 0.987 123 D CA 1.237 55.185 54.000 -0.087 0.000 0.829 123 D CB -0.192 40.561 40.800 -0.079 0.000 0.961 123 D HN 0.481 nan 8.370 nan 0.000 0.460 124 K N -0.628 119.781 120.400 0.014 0.000 2.057 124 K HA -0.196 4.126 4.320 0.003 0.000 0.207 124 K C 2.256 178.928 176.600 0.120 0.000 1.049 124 K CA 1.082 57.404 56.287 0.060 0.000 0.931 124 K CB -0.363 32.178 32.500 0.068 0.000 0.714 124 K HN 0.249 nan 8.250 nan 0.000 0.440 125 Y N 1.272 121.585 120.300 0.023 0.000 2.145 125 Y HA -0.281 4.271 4.550 0.003 0.000 0.286 125 Y C 1.977 177.927 175.900 0.083 0.000 1.145 125 Y CA 1.277 59.431 58.100 0.091 0.000 1.148 125 Y CB -0.194 38.361 38.460 0.157 0.000 0.981 125 Y HN -0.234 nan 8.280 nan 0.000 0.507 126 V N 0.968 120.990 119.914 0.181 0.000 2.295 126 V HA -0.317 3.805 4.120 0.003 0.000 0.246 126 V C 2.297 178.441 176.094 0.082 0.000 1.049 126 V CA 2.382 64.760 62.300 0.130 0.000 1.024 126 V CB -0.594 31.275 31.823 0.077 0.000 0.648 126 V HN 0.363 nan 8.190 nan 0.000 0.447 127 R N 0.345 120.879 120.500 0.056 0.000 2.237 127 R HA -0.109 4.233 4.340 0.003 0.000 0.219 127 R C 2.143 178.463 176.300 0.034 0.000 1.080 127 R CA 1.143 57.268 56.100 0.042 0.000 0.995 127 R CB -0.268 30.049 30.300 0.029 0.000 0.875 127 R HN 0.654 nan 8.270 nan 0.000 0.462 128 R N -0.562 119.952 120.500 0.023 0.000 2.317 128 R HA 0.161 4.503 4.340 0.003 0.000 0.208 128 R C 0.819 177.132 176.300 0.022 0.000 0.914 128 R CA 0.669 56.778 56.100 0.015 0.000 1.060 128 R CB 0.372 30.677 30.300 0.008 0.000 1.015 128 R HN 0.116 nan 8.270 nan 0.000 0.498 129 G N 0.066 108.884 108.800 0.031 0.000 2.157 129 G HA2 -0.365 3.597 3.960 0.003 0.000 0.248 129 G HA3 -0.365 3.597 3.960 0.003 0.000 0.248 129 G C 0.931 175.883 174.900 0.088 0.000 0.979 129 G CA 0.159 45.302 45.100 0.071 0.000 0.650 129 G HN 0.501 nan 8.290 nan 0.000 0.529 130 A N -0.759 122.010 122.820 -0.085 0.000 2.067 130 A HA 0.180 4.502 4.320 0.003 0.000 0.219 130 A C 1.868 179.419 177.584 -0.055 0.000 1.158 130 A CA 1.882 53.802 52.037 -0.195 0.000 0.661 130 A CB -0.495 17.987 19.000 -0.862 0.000 0.801 130 A HN 0.972 nan 8.150 nan 0.000 0.452 131 W N 1.446 122.632 121.300 -0.189 0.000 2.392 131 W HA -0.081 4.581 4.660 0.003 0.000 0.279 131 W C 1.631 178.133 176.519 -0.028 0.000 1.225 131 W CA 1.319 58.717 57.345 0.088 0.000 1.233 131 W CB -0.141 29.407 29.460 0.148 0.000 1.122 131 W HN 0.324 nan 8.180 nan 0.000 0.561 132 K N -0.926 119.393 120.400 -0.135 0.000 2.360 132 K HA -0.147 4.175 4.320 0.003 0.000 0.201 132 K C 1.274 177.465 176.600 -0.682 0.000 1.046 132 K CA 1.037 57.002 56.287 -0.535 0.000 0.945 132 K CB -0.583 31.448 32.500 -0.782 0.000 0.750 132 K HN 0.181 nan 8.250 nan 0.000 0.464 133 F N -0.088 119.894 119.950 0.052 0.000 2.678 133 F HA 0.246 4.775 4.527 0.003 0.000 0.305 133 F C 0.959 176.833 175.800 0.123 0.000 1.090 133 F CA -0.359 57.678 58.000 0.061 0.000 1.272 133 F CB 1.378 40.402 39.000 0.039 0.000 1.060 133 F HN -0.038 nan 8.300 nan 0.000 0.576 134 G N -0.570 108.422 108.800 0.320 0.000 2.339 134 G HA2 0.106 4.068 3.960 0.003 0.000 0.302 134 G HA3 0.106 4.068 3.960 0.003 0.000 0.302 134 G C -2.088 173.132 174.900 0.533 0.000 1.425 134 G CA -1.124 44.177 45.100 0.335 0.000 0.899 134 G HN -0.228 nan 8.290 nan 0.000 0.619 135 D N -0.388 120.265 120.400 0.422 0.000 2.339 135 D HA 0.482 5.124 4.640 0.003 0.000 0.245 135 D C 0.164 176.586 176.300 0.202 0.000 1.115 135 D CA 0.003 54.243 54.000 0.399 0.000 0.917 135 D CB 1.198 42.163 40.800 0.275 0.000 1.192 135 D HN 0.224 nan 8.370 nan 0.000 0.428 136 F N 1.452 121.273 119.950 -0.215 0.000 2.496 136 F HA 0.044 4.574 4.527 0.004 0.000 0.344 136 F C 1.278 176.944 175.800 -0.224 0.000 1.155 136 F CA -0.432 57.271 58.000 -0.496 0.000 1.302 136 F CB 0.562 39.149 39.000 -0.687 0.000 1.159 136 F HN 0.185 nan 8.300 nan 0.000 0.595 137 K N 4.618 124.612 120.400 -0.677 0.000 2.397 137 K HA 0.201 4.523 4.320 0.003 0.000 0.265 137 K C -0.828 175.719 176.600 -0.088 0.000 0.982 137 K CA -0.470 55.600 56.287 -0.360 0.000 0.931 137 K CB 0.235 32.446 32.500 -0.481 0.000 0.943 137 K HN 0.635 nan 8.250 nan 0.000 0.501 138 L N 1.995 123.192 121.223 -0.043 0.000 2.439 138 L HA 0.105 4.447 4.340 0.003 0.000 0.269 138 L C 1.046 177.930 176.870 0.023 0.000 1.179 138 L CA -0.277 54.572 54.840 0.016 0.000 0.828 138 L CB 0.809 42.872 42.059 0.008 0.000 1.106 138 L HN 1.035 nan 8.230 nan 0.000 0.467 139 T N -1.381 113.205 114.554 0.054 0.000 2.688 139 T HA 0.452 4.804 4.350 0.003 0.000 0.249 139 T C -0.030 174.692 174.700 0.036 0.000 0.944 139 T CA -0.619 61.513 62.100 0.054 0.000 1.058 139 T CB 1.565 70.484 68.868 0.084 0.000 1.673 139 T HN 0.460 nan 8.240 nan 0.000 0.565 140 T N 1.238 115.813 114.554 0.035 0.000 2.812 140 T HA 0.492 4.844 4.350 0.003 0.000 0.282 140 T C -0.544 174.191 174.700 0.058 0.000 0.990 140 T CA -0.697 61.425 62.100 0.037 0.000 0.960 140 T CB 1.463 70.348 68.868 0.028 0.000 0.948 140 T HN 0.717 nan 8.240 nan 0.000 0.438 141 K N 2.553 122.992 120.400 0.066 0.000 2.412 141 K HA 0.149 4.471 4.320 0.003 0.000 0.281 141 K C 0.346 177.036 176.600 0.151 0.000 1.027 141 K CA -0.333 56.010 56.287 0.093 0.000 0.989 141 K CB 0.260 32.797 32.500 0.062 0.000 0.935 141 K HN 0.479 nan 8.250 nan 0.000 0.475 142 F N 2.734 122.680 119.950 -0.006 0.000 2.147 142 F HA 0.128 4.656 4.527 0.002 0.000 0.291 142 F C 0.550 176.356 175.800 0.011 0.000 1.093 142 F CA 0.324 58.304 58.000 -0.034 0.000 1.263 142 F CB -0.343 38.595 39.000 -0.103 0.000 1.036 142 F HN 0.405 nan 8.300 nan 0.000 0.481 143 S N 0.649 116.259 115.700 -0.150 0.000 2.563 143 S HA 0.357 4.829 4.470 0.003 0.000 0.294 143 S C 1.077 175.589 174.600 -0.147 0.000 1.279 143 S CA 0.886 58.945 58.200 -0.235 0.000 1.069 143 S CB -0.216 62.962 63.200 -0.037 0.000 0.828 143 S HN 0.947 nan 8.310 nan 0.000 0.497 144 G N 2.807 111.503 108.800 -0.173 0.000 2.217 144 G HA2 -0.201 3.761 3.960 0.003 0.000 0.246 144 G HA3 -0.201 3.761 3.960 0.003 0.000 0.246 144 G C 0.028 174.893 174.900 -0.059 0.000 0.990 144 G CA -0.226 44.824 45.100 -0.082 0.000 0.627 144 G HN 0.544 nan 8.290 nan 0.000 0.522 145 K N 0.839 121.199 120.400 -0.068 0.000 2.258 145 K HA 0.361 4.683 4.320 0.003 0.000 0.264 145 K C 0.778 177.382 176.600 0.007 0.000 1.007 145 K CA -0.430 55.859 56.287 0.003 0.000 0.941 145 K CB 0.525 33.074 32.500 0.080 0.000 0.966 145 K HN 0.384 nan 8.250 nan 0.000 0.480 146 R N 0.905 121.416 120.500 0.019 0.000 2.296 146 R HA 0.177 4.519 4.340 0.003 0.000 0.323 146 R C -0.340 175.973 176.300 0.021 0.000 1.067 146 R CA -0.334 55.776 56.100 0.017 0.000 0.946 146 R CB 0.408 30.714 30.300 0.011 0.000 0.991 146 R HN 0.164 nan 8.270 nan 0.000 0.448 147 V N 2.968 122.895 119.914 0.021 0.000 2.347 147 V HA 0.404 4.526 4.120 0.003 0.000 0.280 147 V C 0.652 176.743 176.094 -0.005 0.000 1.021 147 V CA -0.681 61.630 62.300 0.018 0.000 0.847 147 V CB 1.639 33.487 31.823 0.041 0.000 0.990 147 V HN 0.925 nan 8.190 nan 0.000 0.444 148 G N 5.160 113.948 108.800 -0.020 0.000 2.356 148 G HA2 0.753 4.715 3.960 0.003 0.000 0.322 148 G HA3 0.753 4.715 3.960 0.003 0.000 0.322 148 G C -0.890 174.010 174.900 0.001 0.000 1.125 148 G CA -0.476 44.612 45.100 -0.019 0.000 0.885 148 G HN 0.614 nan 8.290 nan 0.000 0.467 149 I N 1.781 122.388 120.570 0.060 0.000 2.498 149 I HA 0.329 4.501 4.170 0.003 0.000 0.290 149 I C -0.477 175.724 176.117 0.140 0.000 1.032 149 I CA -0.730 60.610 61.300 0.066 0.000 1.073 149 I CB 2.517 40.544 38.000 0.045 0.000 1.251 149 I HN 0.247 nan 8.210 nan 0.000 0.426 150 I N 5.531 126.156 120.570 0.090 0.000 2.291 150 I HA 0.555 4.727 4.170 0.003 0.000 0.290 150 I C 0.533 176.719 176.117 0.115 0.000 1.050 150 I CA -0.078 61.312 61.300 0.149 0.000 1.245 150 I CB 0.761 38.799 38.000 0.063 0.000 1.405 150 I HN 0.842 nan 8.210 nan 0.000 0.478 151 G N 5.293 114.198 108.800 0.176 0.000 3.225 151 G HA2 -0.095 3.868 3.960 0.003 0.000 0.686 151 G HA3 -0.095 3.868 3.960 0.003 0.000 0.686 151 G C -1.070 173.881 174.900 0.085 0.000 1.105 151 G CA -0.958 44.206 45.100 0.106 0.000 0.831 151 G HN 0.490 nan 8.290 nan 0.000 0.578 152 L N 3.038 124.291 121.223 0.050 0.000 3.083 152 L HA 0.616 4.958 4.340 0.003 0.000 0.286 152 L C 1.261 178.108 176.870 -0.038 0.000 1.307 152 L CA 0.797 55.609 54.840 -0.047 0.000 0.897 152 L CB 0.291 42.182 42.059 -0.279 0.000 1.306 152 L HN 1.088 nan 8.230 nan 0.000 0.569 153 G N -0.621 108.175 108.800 -0.006 0.000 2.531 153 G HA2 0.180 4.142 3.960 0.003 0.000 0.253 153 G HA3 0.180 4.142 3.960 0.003 0.000 0.253 153 G C 0.803 175.702 174.900 -0.002 0.000 1.439 153 G CA -0.373 44.725 45.100 -0.003 0.000 1.056 153 G HN 0.316 nan 8.290 nan 0.000 0.555 154 R N -1.222 119.280 120.500 0.003 0.000 2.083 154 R HA -0.029 4.313 4.340 0.003 0.000 0.237 154 R C 2.542 178.847 176.300 0.008 0.000 1.137 154 R CA 1.372 57.474 56.100 0.005 0.000 0.951 154 R CB -0.354 29.949 30.300 0.005 0.000 0.851 154 R HN 0.465 nan 8.270 nan 0.000 0.434 155 I N -0.503 120.072 120.570 0.008 0.000 2.286 155 I HA -0.110 4.062 4.170 0.003 0.000 0.245 155 I C 2.482 178.602 176.117 0.004 0.000 1.104 155 I CA 1.201 62.505 61.300 0.007 0.000 1.397 155 I CB -0.501 37.504 38.000 0.008 0.000 1.072 155 I HN 0.321 nan 8.210 nan 0.000 0.417 156 G N 1.020 109.822 108.800 0.003 0.000 2.418 156 G HA2 -0.245 3.717 3.960 0.003 0.000 0.217 156 G HA3 -0.245 3.717 3.960 0.003 0.000 0.217 156 G C 1.619 176.516 174.900 -0.005 0.000 1.158 156 G CA 0.459 45.557 45.100 -0.003 0.000 0.771 156 G HN 0.187 nan 8.290 nan 0.000 0.545 157 L N 1.254 122.483 121.223 0.009 0.000 2.093 157 L HA 0.183 4.525 4.340 0.003 0.000 0.208 157 L C 3.117 180.015 176.870 0.048 0.000 1.085 157 L CA 1.822 56.689 54.840 0.045 0.000 0.755 157 L CB -0.710 41.374 42.059 0.042 0.000 0.904 157 L HN 0.253 nan 8.230 nan 0.000 0.435 158 A N -1.506 121.333 122.820 0.031 0.000 1.933 158 A HA -0.133 4.189 4.320 0.003 0.000 0.218 158 A C 2.276 179.882 177.584 0.036 0.000 1.175 158 A CA 1.806 53.864 52.037 0.035 0.000 0.628 158 A CB -0.899 18.116 19.000 0.025 0.000 0.814 158 A HN 0.261 nan 8.150 nan 0.000 0.444 159 V N -0.144 119.779 119.914 0.016 0.000 2.307 159 V HA -0.238 3.884 4.120 0.003 0.000 0.245 159 V C 3.067 179.165 176.094 0.007 0.000 1.045 159 V CA 1.881 64.187 62.300 0.010 0.000 1.024 159 V CB -1.274 30.541 31.823 -0.013 0.000 0.651 159 V HN 0.612 nan 8.190 nan 0.000 0.449 160 A N -0.174 122.623 122.820 -0.039 0.000 1.883 160 A HA -0.287 4.035 4.320 0.003 0.000 0.217 160 A C 2.160 179.737 177.584 -0.012 0.000 1.186 160 A CA 2.151 54.107 52.037 -0.135 0.000 0.624 160 A CB -0.555 18.232 19.000 -0.355 0.000 0.822 160 A HN 0.633 nan 8.150 nan 0.000 0.444 161 E N -0.736 119.511 120.200 0.078 0.000 2.110 161 E HA -0.185 4.167 4.350 0.003 0.000 0.193 161 E C 2.323 178.994 176.600 0.118 0.000 0.988 161 E CA 1.165 57.637 56.400 0.119 0.000 0.804 161 E CB -0.129 29.636 29.700 0.108 0.000 0.745 161 E HN 0.560 nan 8.360 nan 0.000 0.458 162 R N 0.469 121.047 120.500 0.129 0.000 2.066 162 R HA -0.055 4.287 4.340 0.003 0.000 0.232 162 R C 2.348 178.852 176.300 0.340 0.000 1.131 162 R CA 1.259 57.488 56.100 0.215 0.000 0.955 162 R CB -0.290 30.132 30.300 0.202 0.000 0.851 162 R HN 0.098 nan 8.270 nan 0.000 0.432 163 A N 1.124 124.085 122.820 0.236 0.000 1.972 163 A HA -0.176 4.147 4.320 0.003 0.000 0.219 163 A C 1.808 179.501 177.584 0.180 0.000 1.169 163 A CA 1.286 53.466 52.037 0.239 0.000 0.635 163 A CB -0.321 18.757 19.000 0.132 0.000 0.810 163 A HN 0.324 nan 8.150 nan 0.000 0.446 164 E N -0.315 119.957 120.200 0.120 0.000 2.204 164 E HA -0.117 4.235 4.350 0.003 0.000 0.195 164 E C 1.992 178.633 176.600 0.068 0.000 0.990 164 E CA 0.777 57.230 56.400 0.088 0.000 0.821 164 E CB -0.211 29.557 29.700 0.113 0.000 0.750 164 E HN 0.645 nan 8.360 nan 0.000 0.477 165 A N -0.010 122.860 122.820 0.084 0.000 2.206 165 A HA -0.033 4.289 4.320 0.003 0.000 0.211 165 A C 1.155 178.587 177.584 -0.254 0.000 1.158 165 A CA 0.444 52.430 52.037 -0.084 0.000 0.761 165 A CB -0.273 18.647 19.000 -0.135 0.000 0.801 165 A HN 0.161 nan 8.150 nan 0.000 0.473 166 F N -0.092 119.782 119.950 -0.126 0.000 2.639 166 F HA 0.181 4.709 4.527 0.002 0.000 0.300 166 F C 0.144 175.788 175.800 -0.261 0.000 1.109 166 F CA -0.208 57.642 58.000 -0.249 0.000 1.335 166 F CB 0.304 38.993 39.000 -0.519 0.000 1.014 166 F HN 0.125 nan 8.300 nan 0.000 0.537 167 D N -0.729 119.653 120.400 -0.029 0.000 2.945 167 D HA -0.195 4.447 4.640 0.003 0.000 0.225 167 D C -0.452 175.817 176.300 -0.051 0.000 1.158 167 D CA 0.413 54.391 54.000 -0.037 0.000 0.805 167 D CB -1.800 38.975 40.800 -0.042 0.000 1.098 167 D HN 0.183 nan 8.370 nan 0.000 0.426 168 C N 1.655 120.913 119.300 -0.070 0.000 2.482 168 C HA 0.347 4.809 4.460 0.003 0.000 0.378 168 C C -1.592 173.389 174.990 -0.014 0.000 1.284 168 C CA -1.324 57.648 59.018 -0.077 0.000 1.826 168 C CB 0.406 28.076 27.740 -0.116 0.000 2.473 168 C HN 0.144 nan 8.230 nan 0.000 0.562 169 P HA 0.217 nan 4.420 nan 0.000 0.271 169 P C -0.544 176.773 177.300 0.029 0.000 1.216 169 P CA 0.191 63.316 63.100 0.042 0.000 0.771 169 P CB 0.301 32.032 31.700 0.053 0.000 0.864 170 I N 2.104 122.692 120.570 0.031 0.000 2.377 170 I HA 0.354 4.526 4.170 0.003 0.000 0.293 170 I C 0.486 176.664 176.117 0.101 0.000 0.987 170 I CA -0.210 61.050 61.300 -0.067 0.000 1.185 170 I CB 1.014 38.710 38.000 -0.507 0.000 1.341 170 I HN 0.238 nan 8.210 nan 0.000 0.455 171 S N 5.742 121.521 115.700 0.133 0.000 2.599 171 S HA 0.836 5.308 4.470 0.003 0.000 0.287 171 S C -1.063 173.729 174.600 0.321 0.000 1.105 171 S CA -0.612 57.762 58.200 0.289 0.000 0.899 171 S CB 2.614 65.994 63.200 0.300 0.000 1.100 171 S HN 0.568 nan 8.310 nan 0.000 0.482 172 Y N -0.432 120.000 120.300 0.220 0.000 2.638 172 Y HA 0.814 5.366 4.550 0.005 0.000 0.335 172 Y C -1.741 174.280 175.900 0.202 0.000 1.155 172 Y CA -1.593 56.609 58.100 0.172 0.000 1.046 172 Y CB 0.816 39.375 38.460 0.164 0.000 1.303 172 Y HN 0.568 nan 8.280 nan 0.000 0.460 173 F N 1.878 121.835 119.950 0.012 0.000 2.469 173 F HA 0.802 5.331 4.527 0.003 0.000 0.332 173 F C -0.625 175.294 175.800 0.198 0.000 1.103 173 F CA -0.356 57.592 58.000 -0.087 0.000 0.979 173 F CB 1.925 40.877 39.000 -0.081 0.000 1.137 173 F HN 0.742 nan 8.300 nan 0.000 0.463 174 S N 4.727 119.966 115.700 -0.768 0.000 2.570 174 S HA 0.303 4.775 4.470 0.003 0.000 0.270 174 S C 0.644 174.825 174.600 -0.698 0.000 1.149 174 S CA -0.762 57.116 58.200 -0.536 0.000 0.837 174 S CB 1.675 64.957 63.200 0.136 0.000 1.124 174 S HN 0.953 nan 8.310 nan 0.000 0.465 175 R N 1.279 121.547 120.500 -0.388 0.000 2.103 175 R HA -0.016 4.326 4.340 0.003 0.000 0.242 175 R C -0.001 176.271 176.300 -0.046 0.000 1.142 175 R CA 1.630 57.634 56.100 -0.160 0.000 0.960 175 R CB -0.345 29.934 30.300 -0.035 0.000 0.858 175 R HN 0.508 nan 8.270 nan 0.000 0.439 176 S N -0.390 115.277 115.700 -0.055 0.000 2.542 176 S HA 0.246 4.718 4.470 0.003 0.000 0.293 176 S C -1.277 173.170 174.600 -0.255 0.000 1.089 176 S CA -0.837 57.298 58.200 -0.108 0.000 0.961 176 S CB 2.297 65.448 63.200 -0.083 0.000 1.062 176 S HN 0.229 nan 8.310 nan 0.000 0.483 177 K N 2.027 122.023 120.400 -0.674 0.000 2.448 177 K HA 0.068 4.390 4.320 0.003 0.000 0.278 177 K C -0.519 175.949 176.600 -0.221 0.000 1.009 177 K CA -0.136 55.666 56.287 -0.807 0.000 0.995 177 K CB 0.345 32.227 32.500 -1.029 0.000 0.917 177 K HN 0.269 nan 8.250 nan 0.000 0.481 178 K N 5.443 125.856 120.400 0.021 0.000 2.312 178 K HA 0.103 4.425 4.320 0.003 0.000 0.287 178 K C -2.055 174.527 176.600 -0.029 0.000 1.062 178 K CA -1.957 54.329 56.287 -0.000 0.000 0.934 178 K CB 1.141 33.625 32.500 -0.027 0.000 1.027 178 K HN 0.478 nan 8.250 nan 0.000 0.478 179 P HA -0.097 nan 4.420 nan 0.000 0.224 179 P C 0.490 177.756 177.300 -0.057 0.000 1.157 179 P CA 0.810 63.877 63.100 -0.056 0.000 0.799 179 P CB 0.122 31.788 31.700 -0.057 0.000 0.809 180 N N -1.210 117.449 118.700 -0.068 0.000 2.272 180 N HA -0.111 4.631 4.740 0.003 0.000 0.185 180 N C 0.822 176.255 175.510 -0.129 0.000 1.014 180 N CA 1.086 54.084 53.050 -0.087 0.000 0.870 180 N CB -1.227 37.208 38.487 -0.088 0.000 0.975 180 N HN 0.085 nan 8.380 nan 0.000 0.433 181 T N -0.664 113.798 114.554 -0.154 0.000 2.943 181 T HA 0.192 4.544 4.350 0.003 0.000 0.284 181 T C 0.415 174.974 174.700 -0.236 0.000 1.015 181 T CA -0.949 60.973 62.100 -0.296 0.000 1.042 181 T CB 0.838 69.488 68.868 -0.363 0.000 1.055 181 T HN 0.432 nan 8.240 nan 0.000 0.500 182 N N 1.648 120.135 118.700 -0.355 0.000 2.230 182 N HA 0.057 4.799 4.740 0.003 0.000 0.202 182 N C -0.392 175.122 175.510 0.008 0.000 1.119 182 N CA -0.464 52.496 53.050 -0.149 0.000 0.851 182 N CB 0.228 38.640 38.487 -0.124 0.000 0.990 182 N HN 0.578 nan 8.380 nan 0.000 0.497 183 Y N 0.984 121.364 120.300 0.134 0.000 2.299 183 Y HA 0.144 4.695 4.550 0.003 0.000 0.335 183 Y C 0.776 176.851 175.900 0.291 0.000 1.287 183 Y CA -0.843 57.386 58.100 0.216 0.000 1.424 183 Y CB 0.709 39.323 38.460 0.256 0.000 1.326 183 Y HN -0.142 nan 8.280 nan 0.000 0.567 184 T N 1.868 116.680 114.554 0.430 0.000 2.729 184 T HA 0.073 4.425 4.350 0.003 0.000 0.296 184 T C -0.965 173.803 174.700 0.113 0.000 0.928 184 T CA -0.312 61.919 62.100 0.219 0.000 1.045 184 T CB -0.430 68.531 68.868 0.155 0.000 0.902 184 T HN 0.346 nan 8.240 nan 0.000 0.500 185 Y N 4.125 124.306 120.300 -0.198 0.000 2.335 185 Y HA 0.416 4.968 4.550 0.003 0.000 0.331 185 Y C -1.060 174.592 175.900 -0.413 0.000 1.094 185 Y CA -1.102 56.701 58.100 -0.496 0.000 1.253 185 Y CB 0.344 38.581 38.460 -0.373 0.000 1.203 185 Y HN 0.567 nan 8.280 nan 0.000 0.508 186 Y N 3.170 122.886 120.300 -0.973 0.000 2.393 186 Y HA 0.396 4.948 4.550 0.003 0.000 0.341 186 Y C 0.988 176.357 175.900 -0.884 0.000 0.988 186 Y CA -0.421 57.275 58.100 -0.673 0.000 1.078 186 Y CB 2.405 40.683 38.460 -0.303 0.000 1.203 186 Y HN 0.799 nan 8.280 nan 0.000 0.453 187 G N 0.542 109.160 108.800 -0.304 0.000 2.985 187 G HA2 0.080 4.042 3.960 0.003 0.000 0.209 187 G HA3 0.080 4.042 3.960 0.003 0.000 0.209 187 G C 0.026 175.070 174.900 0.240 0.000 1.165 187 G CA 0.232 45.325 45.100 -0.011 0.000 0.776 187 G HN 0.395 nan 8.290 nan 0.000 0.541 188 S N -0.954 114.812 115.700 0.110 0.000 2.547 188 S HA 0.364 4.836 4.470 0.003 0.000 0.281 188 S C 1.050 175.452 174.600 -0.330 0.000 1.118 188 S CA -0.603 57.527 58.200 -0.117 0.000 0.947 188 S CB 1.886 65.058 63.200 -0.048 0.000 1.053 188 S HN -0.104 nan 8.310 nan 0.000 0.482 189 V N 4.870 124.394 119.914 -0.651 0.000 2.427 189 V HA -0.080 4.042 4.120 0.003 0.000 0.248 189 V C 2.305 178.212 176.094 -0.312 0.000 1.051 189 V CA 1.893 63.857 62.300 -0.561 0.000 1.048 189 V CB -0.598 30.864 31.823 -0.600 0.000 0.666 189 V HN 0.780 nan 8.190 nan 0.000 0.456 190 V N -0.061 119.709 119.914 -0.240 0.000 2.343 190 V HA -0.282 3.840 4.120 0.003 0.000 0.247 190 V C 2.478 178.473 176.094 -0.165 0.000 1.051 190 V CA 2.342 64.541 62.300 -0.169 0.000 1.036 190 V CB -0.473 31.279 31.823 -0.119 0.000 0.654 190 V HN 0.644 nan 8.190 nan 0.000 0.451 191 E N -0.304 119.809 120.200 -0.146 0.000 2.072 191 E HA -0.244 4.108 4.350 0.003 0.000 0.191 191 E C 2.203 178.565 176.600 -0.398 0.000 0.985 191 E CA 1.309 57.635 56.400 -0.124 0.000 0.801 191 E CB -0.093 29.643 29.700 0.060 0.000 0.750 191 E HN 0.428 nan 8.360 nan 0.000 0.452 192 L N 1.125 122.040 121.223 -0.513 0.000 1.990 192 L HA -0.190 4.152 4.340 0.003 0.000 0.213 192 L C 2.310 178.901 176.870 -0.465 0.000 1.072 192 L CA 2.440 56.830 54.840 -0.749 0.000 0.755 192 L CB -0.877 40.944 42.059 -0.395 0.000 0.889 192 L HN 0.150 nan 8.230 nan 0.000 0.432 193 A N -1.574 121.070 122.820 -0.294 0.000 1.908 193 A HA -0.218 4.104 4.320 0.003 0.000 0.218 193 A C 2.367 179.843 177.584 -0.179 0.000 1.181 193 A CA 2.078 53.993 52.037 -0.202 0.000 0.627 193 A CB -1.048 17.856 19.000 -0.161 0.000 0.818 193 A HN 0.555 nan 8.150 nan 0.000 0.445 194 S N 0.158 115.749 115.700 -0.181 0.000 2.442 194 S HA -0.077 4.395 4.470 0.003 0.000 0.236 194 S C 1.191 175.717 174.600 -0.122 0.000 1.007 194 S CA 1.059 59.183 58.200 -0.127 0.000 0.965 194 S CB -0.263 62.878 63.200 -0.099 0.000 0.773 194 S HN 0.666 nan 8.310 nan 0.000 0.504 195 N N 0.902 119.481 118.700 -0.201 0.000 2.282 195 N HA 0.218 4.960 4.740 0.003 0.000 0.240 195 N C -0.991 174.433 175.510 -0.143 0.000 1.182 195 N CA 0.087 53.041 53.050 -0.160 0.000 0.874 195 N CB 1.001 39.371 38.487 -0.195 0.000 1.126 195 N HN 0.087 nan 8.380 nan 0.000 0.516 196 S N 0.037 115.655 115.700 -0.136 0.000 2.500 196 S HA 0.287 4.759 4.470 0.003 0.000 0.301 196 S C 0.460 175.025 174.600 -0.058 0.000 1.092 196 S CA -0.727 57.417 58.200 -0.092 0.000 1.030 196 S CB 2.483 65.615 63.200 -0.114 0.000 1.031 196 S HN 0.081 nan 8.310 nan 0.000 0.483 197 D N 1.280 121.664 120.400 -0.027 0.000 2.213 197 D HA 0.150 4.792 4.640 0.003 0.000 0.205 197 D C 0.145 176.435 176.300 -0.017 0.000 0.961 197 D CA 1.107 55.100 54.000 -0.012 0.000 0.853 197 D CB 0.400 41.209 40.800 0.014 0.000 0.967 197 D HN 0.398 nan 8.370 nan 0.000 0.496 198 I N 1.064 121.625 120.570 -0.016 0.000 2.499 198 I HA 0.222 4.394 4.170 0.003 0.000 0.288 198 I C -1.250 174.840 176.117 -0.045 0.000 1.048 198 I CA -0.867 60.415 61.300 -0.030 0.000 1.062 198 I CB 2.851 40.847 38.000 -0.006 0.000 1.238 198 I HN -0.241 nan 8.210 nan 0.000 0.426 199 L N 8.060 129.245 121.223 -0.063 0.000 2.349 199 L HA 0.635 4.977 4.340 0.003 0.000 0.278 199 L C -1.014 175.813 176.870 -0.071 0.000 0.996 199 L CA -0.451 54.347 54.840 -0.070 0.000 0.825 199 L CB 1.749 43.757 42.059 -0.085 0.000 1.243 199 L HN 0.307 nan 8.230 nan 0.000 0.412 200 V N 5.758 125.636 119.914 -0.060 0.000 2.384 200 V HA 0.429 4.552 4.120 0.003 0.000 0.287 200 V C -0.194 175.860 176.094 -0.066 0.000 1.020 200 V CA -0.819 61.442 62.300 -0.065 0.000 0.850 200 V CB 1.694 33.483 31.823 -0.055 0.000 0.987 200 V HN 0.472 nan 8.190 nan 0.000 0.436 201 V N 4.463 124.323 119.914 -0.090 0.000 2.408 201 V HA 0.580 4.703 4.120 0.003 0.000 0.267 201 V C 0.772 176.797 176.094 -0.114 0.000 1.047 201 V CA 0.331 62.552 62.300 -0.131 0.000 0.937 201 V CB 1.050 32.772 31.823 -0.169 0.000 0.999 201 V HN 1.037 nan 8.190 nan 0.000 0.472 202 A N 4.310 127.072 122.820 -0.098 0.000 2.843 202 A HA 0.529 4.851 4.320 0.003 0.000 0.248 202 A C 0.117 177.681 177.584 -0.034 0.000 0.904 202 A CA -0.164 51.844 52.037 -0.049 0.000 1.091 202 A CB 0.060 19.049 19.000 -0.020 0.000 1.208 202 A HN 0.906 nan 8.150 nan 0.000 0.476 203 C N -2.280 116.969 119.300 -0.085 0.000 2.719 203 C HA 0.933 5.395 4.460 0.003 0.000 0.327 203 C C -2.786 172.257 174.990 0.089 0.000 1.238 203 C CA -2.225 56.787 59.018 -0.011 0.000 1.727 203 C CB 1.079 28.810 27.740 -0.014 0.000 2.256 203 C HN 0.325 nan 8.230 nan 0.000 0.489 204 P HA 0.298 nan 4.420 nan 0.000 0.270 204 P C -0.798 176.681 177.300 0.298 0.000 1.223 204 P CA -0.260 62.943 63.100 0.170 0.000 0.785 204 P CB 0.280 32.041 31.700 0.101 0.000 0.923 205 L N 2.385 123.708 121.223 0.168 0.000 2.260 205 L HA 0.471 4.813 4.340 0.003 0.000 0.289 205 L C 0.110 177.003 176.870 0.037 0.000 1.057 205 L CA 0.599 55.450 54.840 0.018 0.000 0.811 205 L CB -0.144 41.779 42.059 -0.228 0.000 1.184 205 L HN 0.580 nan 8.230 nan 0.000 0.429 206 T N 1.681 116.273 114.554 0.063 0.000 2.838 206 T HA 0.577 4.929 4.350 0.003 0.000 0.292 206 T C -2.244 172.473 174.700 0.028 0.000 1.113 206 T CA -1.661 60.465 62.100 0.043 0.000 1.008 206 T CB 1.463 70.368 68.868 0.062 0.000 1.259 206 T HN 0.258 nan 8.240 nan 0.000 0.520 207 P HA -0.081 nan 4.420 nan 0.000 0.216 207 P C 1.087 178.400 177.300 0.022 0.000 1.153 207 P CA 1.222 64.324 63.100 0.003 0.000 0.858 207 P CB 0.035 31.737 31.700 0.004 0.000 0.789 208 E N -1.338 118.889 120.200 0.046 0.000 2.204 208 E HA -0.102 4.250 4.350 0.003 0.000 0.194 208 E C 1.703 178.358 176.600 0.091 0.000 0.989 208 E CA 1.683 58.122 56.400 0.065 0.000 0.824 208 E CB -1.178 28.568 29.700 0.077 0.000 0.756 208 E HN 0.390 nan 8.360 nan 0.000 0.477 209 T N -3.077 111.549 114.554 0.120 0.000 3.069 209 T HA 0.139 4.492 4.350 0.003 0.000 0.252 209 T C 0.667 175.494 174.700 0.212 0.000 1.053 209 T CA -0.364 61.847 62.100 0.184 0.000 0.964 209 T CB -0.050 68.973 68.868 0.259 0.000 1.005 209 T HN -0.195 nan 8.240 nan 0.000 0.532 210 T N 3.292 117.905 114.554 0.099 0.000 2.853 210 T HA 0.131 4.483 4.350 0.003 0.000 0.298 210 T C 0.130 174.898 174.700 0.114 0.000 0.978 210 T CA 0.261 62.386 62.100 0.041 0.000 1.152 210 T CB -0.389 68.422 68.868 -0.095 0.000 0.914 210 T HN 0.662 nan 8.240 nan 0.000 0.539 211 H N 0.279 119.375 119.070 0.043 0.000 2.820 211 H HA -0.167 4.390 4.556 0.003 0.000 0.295 211 H C 1.307 176.644 175.328 0.015 0.000 1.187 211 H CA 0.206 56.268 56.048 0.024 0.000 1.144 211 H CB -1.125 28.640 29.762 0.006 0.000 1.354 211 H HN 0.618 nan 8.280 nan 0.000 0.395 212 I N 0.481 121.138 120.570 0.145 0.000 2.454 212 I HA -0.158 4.014 4.170 0.003 0.000 0.254 212 I C 0.801 176.905 176.117 -0.021 0.000 1.156 212 I CA 0.990 62.315 61.300 0.041 0.000 1.433 212 I CB 0.146 38.165 38.000 0.032 0.000 1.082 212 I HN 0.180 nan 8.210 nan 0.000 0.432 213 I N 3.200 123.765 120.570 -0.008 0.000 2.269 213 I HA 0.121 4.293 4.170 0.003 0.000 0.293 213 I C -0.169 175.906 176.117 -0.071 0.000 1.106 213 I CA -0.092 61.175 61.300 -0.056 0.000 1.248 213 I CB -1.182 36.782 38.000 -0.060 0.000 1.444 213 I HN 0.314 nan 8.210 nan 0.000 0.497 214 N N 5.615 124.274 118.700 -0.068 0.000 2.671 214 N HA 0.354 5.096 4.740 0.003 0.000 0.303 214 N C 0.884 176.348 175.510 -0.076 0.000 1.277 214 N CA -0.845 52.160 53.050 -0.075 0.000 0.933 214 N CB 0.864 39.331 38.487 -0.033 0.000 1.190 214 N HN 0.293 nan 8.380 nan 0.000 0.600 215 R N -0.379 120.081 120.500 -0.067 0.000 2.091 215 R HA -0.162 4.180 4.340 0.003 0.000 0.238 215 R C 1.568 177.835 176.300 -0.056 0.000 1.136 215 R CA 1.662 57.726 56.100 -0.059 0.000 0.959 215 R CB -0.211 30.061 30.300 -0.047 0.000 0.856 215 R HN 0.826 nan 8.270 nan 0.000 0.437 216 E N -0.252 119.916 120.200 -0.052 0.000 2.085 216 E HA -0.169 4.183 4.350 0.003 0.000 0.194 216 E C 1.856 178.414 176.600 -0.069 0.000 0.994 216 E CA 1.585 57.952 56.400 -0.055 0.000 0.801 216 E CB 0.104 29.774 29.700 -0.051 0.000 0.743 216 E HN 0.215 nan 8.360 nan 0.000 0.453 217 V N 1.193 121.058 119.914 -0.081 0.000 2.343 217 V HA -0.278 3.844 4.120 0.003 0.000 0.247 217 V C 2.355 178.396 176.094 -0.088 0.000 1.051 217 V CA 1.721 63.962 62.300 -0.098 0.000 1.036 217 V CB -0.395 31.360 31.823 -0.113 0.000 0.654 217 V HN 0.339 nan 8.190 nan 0.000 0.451 218 I N -0.029 120.495 120.570 -0.077 0.000 2.179 218 I HA -0.216 3.956 4.170 0.003 0.000 0.242 218 I C 2.265 178.345 176.117 -0.062 0.000 1.088 218 I CA 1.579 62.837 61.300 -0.070 0.000 1.357 218 I CB -0.462 37.498 38.000 -0.066 0.000 1.051 218 I HN 0.299 nan 8.210 nan 0.000 0.409 219 D N 0.946 121.312 120.400 -0.057 0.000 2.178 219 D HA -0.120 4.523 4.640 0.003 0.000 0.201 219 D C 2.224 178.492 176.300 -0.053 0.000 0.980 219 D CA 1.410 55.380 54.000 -0.049 0.000 0.842 219 D CB -0.079 40.695 40.800 -0.043 0.000 0.948 219 D HN 0.347 nan 8.370 nan 0.000 0.472 220 A N 0.617 123.399 122.820 -0.064 0.000 1.930 220 A HA -0.113 4.209 4.320 0.003 0.000 0.217 220 A C 2.117 179.656 177.584 -0.074 0.000 1.175 220 A CA 0.746 52.742 52.037 -0.070 0.000 0.627 220 A CB -0.547 18.401 19.000 -0.085 0.000 0.815 220 A HN 0.230 nan 8.150 nan 0.000 0.443 221 L N -0.851 120.325 121.223 -0.078 0.000 2.046 221 L HA 0.202 4.544 4.340 0.003 0.000 0.208 221 L C 1.358 178.194 176.870 -0.057 0.000 1.077 221 L CA 1.834 56.629 54.840 -0.074 0.000 0.747 221 L CB -1.060 40.952 42.059 -0.078 0.000 0.896 221 L HN 0.888 nan 8.230 nan 0.000 0.432 222 G N -2.217 106.552 108.800 -0.051 0.000 2.782 222 G HA2 -0.235 3.728 3.960 0.003 0.000 0.228 222 G HA3 -0.235 3.728 3.960 0.003 0.000 0.228 222 G C -1.811 173.068 174.900 -0.034 0.000 1.372 222 G CA -0.234 44.842 45.100 -0.041 0.000 0.862 222 G HN 0.184 nan 8.290 nan 0.000 0.547 223 P HA 0.041 nan 4.420 nan 0.000 0.225 223 P C 1.228 178.515 177.300 -0.022 0.000 1.148 223 P CA 1.457 64.542 63.100 -0.024 0.000 0.779 223 P CB 0.109 31.797 31.700 -0.021 0.000 0.780 224 K N -1.458 118.929 120.400 -0.022 0.000 2.402 224 K HA 0.289 4.611 4.320 0.003 0.000 0.204 224 K C 1.074 177.661 176.600 -0.021 0.000 1.056 224 K CA 0.039 56.315 56.287 -0.018 0.000 1.069 224 K CB 0.749 33.240 32.500 -0.014 0.000 0.888 224 K HN 0.044 nan 8.250 nan 0.000 0.546 225 G N 0.784 109.566 108.800 -0.030 0.000 2.476 225 G HA2 0.451 4.413 3.960 0.003 0.000 0.286 225 G HA3 0.451 4.413 3.960 0.003 0.000 0.286 225 G C -0.680 174.196 174.900 -0.039 0.000 1.177 225 G CA -0.286 44.792 45.100 -0.036 0.000 0.870 225 G HN -0.073 nan 8.290 nan 0.000 0.528 226 V N 1.583 121.470 119.914 -0.046 0.000 2.531 226 V HA 0.349 4.471 4.120 0.003 0.000 0.301 226 V C -0.503 175.551 176.094 -0.066 0.000 1.034 226 V CA -0.749 61.518 62.300 -0.055 0.000 0.865 226 V CB 1.549 33.335 31.823 -0.062 0.000 0.995 226 V HN 0.678 nan 8.190 nan 0.000 0.424 227 L N 6.426 127.608 121.223 -0.068 0.000 2.292 227 L HA 0.591 4.933 4.340 0.003 0.000 0.284 227 L C -0.615 176.203 176.870 -0.088 0.000 1.065 227 L CA 0.233 55.026 54.840 -0.078 0.000 0.806 227 L CB 0.889 42.903 42.059 -0.075 0.000 1.175 227 L HN 0.423 nan 8.230 nan 0.000 0.431 228 I N 4.879 125.391 120.570 -0.096 0.000 2.382 228 I HA 0.340 4.512 4.170 0.003 0.000 0.286 228 I C -0.522 175.529 176.117 -0.110 0.000 1.002 228 I CA -0.480 60.756 61.300 -0.107 0.000 1.135 228 I CB 1.231 39.163 38.000 -0.114 0.000 1.288 228 I HN 0.592 nan 8.210 nan 0.000 0.448 229 N N 6.662 125.284 118.700 -0.131 0.000 2.518 229 N HA 0.382 5.124 4.740 0.003 0.000 0.254 229 N C 0.072 175.492 175.510 -0.151 0.000 0.979 229 N CA -0.480 52.487 53.050 -0.137 0.000 0.930 229 N CB 1.032 39.420 38.487 -0.165 0.000 1.152 229 N HN 0.517 nan 8.380 nan 0.000 0.505 230 I N 0.801 121.308 120.570 -0.105 0.000 3.974 230 I HA 0.545 4.717 4.170 0.003 0.000 0.334 230 I C 1.148 177.235 176.117 -0.050 0.000 1.437 230 I CA -0.489 60.759 61.300 -0.087 0.000 1.113 230 I CB 0.560 38.528 38.000 -0.054 0.000 1.063 230 I HN 0.350 nan 8.210 nan 0.000 0.400 231 G N 1.312 110.101 108.800 -0.018 0.000 2.672 231 G HA2 0.357 4.319 3.960 0.003 0.000 0.200 231 G HA3 0.357 4.319 3.960 0.003 0.000 0.200 231 G C 0.286 175.223 174.900 0.061 0.000 1.819 231 G CA -0.195 44.970 45.100 0.109 0.000 0.902 231 G HN 0.175 nan 8.290 nan 0.000 0.512 232 R N -0.569 119.973 120.500 0.071 0.000 2.651 232 R HA 0.363 4.705 4.340 0.003 0.000 0.278 232 R C 1.106 177.328 176.300 -0.130 0.000 1.010 232 R CA -0.109 55.920 56.100 -0.119 0.000 0.896 232 R CB 1.313 31.471 30.300 -0.237 0.000 1.211 232 R HN 0.433 nan 8.270 nan 0.000 0.456 233 G N 2.299 111.016 108.800 -0.138 0.000 2.491 233 G HA2 -0.193 3.769 3.960 0.003 0.000 0.218 233 G HA3 -0.193 3.769 3.960 0.003 0.000 0.218 233 G C -1.139 173.741 174.900 -0.034 0.000 1.180 233 G CA 0.822 45.864 45.100 -0.096 0.000 0.774 233 G HN 0.382 nan 8.290 nan 0.000 0.562 234 P HA 0.023 nan 4.420 nan 0.000 0.239 234 P C 1.095 178.440 177.300 0.074 0.000 1.184 234 P CA 0.504 63.624 63.100 0.034 0.000 0.760 234 P CB -0.037 31.642 31.700 -0.036 0.000 0.884 235 H N -1.197 117.907 119.070 0.057 0.000 2.489 235 H HA 0.024 4.581 4.556 0.003 0.000 0.293 235 H C 0.583 175.939 175.328 0.046 0.000 1.066 235 H CA 0.797 56.873 56.048 0.048 0.000 1.305 235 H CB -0.132 29.627 29.762 -0.005 0.000 1.386 235 H HN 0.029 nan 8.280 nan 0.000 0.551 236 V N 1.293 121.280 119.914 0.121 0.000 2.555 236 V HA 0.033 4.155 4.120 0.003 0.000 0.302 236 V C 0.281 176.237 176.094 -0.231 0.000 1.038 236 V CA -1.122 61.158 62.300 -0.032 0.000 0.887 236 V CB 2.465 34.253 31.823 -0.059 0.000 0.991 236 V HN 0.045 nan 8.190 nan 0.000 0.434 237 D N 2.860 122.947 120.400 -0.522 0.000 2.489 237 D HA 0.002 4.644 4.640 0.003 0.000 0.237 237 D C 1.151 177.263 176.300 -0.314 0.000 1.212 237 D CA 0.433 53.954 54.000 -0.798 0.000 1.058 237 D CB 0.539 40.976 40.800 -0.606 0.000 1.098 237 D HN 0.758 nan 8.370 nan 0.000 0.509 238 E N 2.720 122.807 120.200 -0.187 0.000 2.077 238 E HA -0.140 4.213 4.350 0.003 0.000 0.193 238 E C -0.879 175.689 176.600 -0.053 0.000 0.989 238 E CA 0.731 57.091 56.400 -0.067 0.000 0.800 238 E CB -0.053 29.653 29.700 0.010 0.000 0.746 238 E HN 0.354 nan 8.360 nan 0.000 0.452 239 P HA -0.167 nan 4.420 nan 0.000 0.216 239 P C 0.786 178.055 177.300 -0.051 0.000 1.150 239 P CA 1.192 64.267 63.100 -0.042 0.000 0.837 239 P CB 0.029 31.710 31.700 -0.032 0.000 0.786 240 E N -0.798 119.357 120.200 -0.075 0.000 2.106 240 E HA -0.129 4.223 4.350 0.003 0.000 0.192 240 E C 1.923 178.486 176.600 -0.062 0.000 0.984 240 E CA 0.735 57.093 56.400 -0.070 0.000 0.806 240 E CB -0.889 28.758 29.700 -0.088 0.000 0.750 240 E HN 0.200 nan 8.360 nan 0.000 0.458 241 L N 0.873 122.056 121.223 -0.067 0.000 2.017 241 L HA -0.150 4.192 4.340 0.003 0.000 0.208 241 L C 2.320 179.173 176.870 -0.030 0.000 1.073 241 L CA 1.335 56.145 54.840 -0.049 0.000 0.745 241 L CB -0.579 41.451 42.059 -0.048 0.000 0.894 241 L HN -0.119 nan 8.230 nan 0.000 0.432 242 V N -0.983 118.918 119.914 -0.022 0.000 2.287 242 V HA -0.309 3.813 4.120 0.003 0.000 0.248 242 V C 2.770 178.849 176.094 -0.024 0.000 1.053 242 V CA 1.931 64.221 62.300 -0.017 0.000 1.027 242 V CB -1.044 30.765 31.823 -0.023 0.000 0.646 242 V HN 0.652 nan 8.190 nan 0.000 0.447 243 S N -0.137 115.545 115.700 -0.029 0.000 2.359 243 S HA -0.234 4.238 4.470 0.003 0.000 0.224 243 S C 2.124 176.708 174.600 -0.026 0.000 1.035 243 S CA 1.817 60.000 58.200 -0.028 0.000 1.018 243 S CB -0.396 62.786 63.200 -0.030 0.000 0.876 243 S HN 0.634 nan 8.310 nan 0.000 0.448 244 A N 1.091 123.893 122.820 -0.030 0.000 1.902 244 A HA 0.060 4.382 4.320 0.003 0.000 0.217 244 A C 2.226 179.796 177.584 -0.024 0.000 1.181 244 A CA 1.437 53.457 52.037 -0.029 0.000 0.623 244 A CB -0.744 18.234 19.000 -0.036 0.000 0.818 244 A HN 0.577 nan 8.150 nan 0.000 0.443 245 L N -0.786 120.425 121.223 -0.020 0.000 2.056 245 L HA -0.139 4.203 4.340 0.003 0.000 0.207 245 L C 2.514 179.377 176.870 -0.010 0.000 1.078 245 L CA 0.961 55.793 54.840 -0.012 0.000 0.749 245 L CB -0.489 41.568 42.059 -0.003 0.000 0.901 245 L HN 0.232 nan 8.230 nan 0.000 0.433 246 V N -0.209 119.698 119.914 -0.013 0.000 2.343 246 V HA -0.250 3.872 4.120 0.003 0.000 0.247 246 V C 1.972 178.058 176.094 -0.013 0.000 1.051 246 V CA 1.749 64.042 62.300 -0.012 0.000 1.036 246 V CB -0.400 31.413 31.823 -0.017 0.000 0.654 246 V HN 0.471 nan 8.190 nan 0.000 0.451 247 E N -0.581 119.610 120.200 -0.016 0.000 2.479 247 E HA 0.242 4.594 4.350 0.003 0.000 0.193 247 E C 1.571 178.162 176.600 -0.016 0.000 1.049 247 E CA 0.548 56.938 56.400 -0.016 0.000 0.870 247 E CB 0.347 30.036 29.700 -0.018 0.000 0.944 247 E HN 0.631 nan 8.360 nan 0.000 0.492 248 G N 1.976 110.767 108.800 -0.016 0.000 2.159 248 G HA2 -0.352 3.610 3.960 0.003 0.000 0.256 248 G HA3 -0.352 3.610 3.960 0.003 0.000 0.256 248 G C 0.940 175.828 174.900 -0.019 0.000 0.977 248 G CA 0.359 45.449 45.100 -0.016 0.000 0.652 248 G HN 0.255 nan 8.290 nan 0.000 0.531 249 R N -1.234 119.253 120.500 -0.022 0.000 2.240 249 R HA 0.316 4.658 4.340 0.003 0.000 0.203 249 R C 0.746 177.029 176.300 -0.029 0.000 1.011 249 R CA 0.693 56.778 56.100 -0.025 0.000 1.007 249 R CB 0.152 30.435 30.300 -0.027 0.000 0.911 249 R HN 0.402 nan 8.270 nan 0.000 0.468 250 L N -1.057 120.149 121.223 -0.028 0.000 2.365 250 L HA 0.419 4.761 4.340 0.003 0.000 0.273 250 L C 0.893 177.748 176.870 -0.026 0.000 1.000 250 L CA -0.208 54.613 54.840 -0.031 0.000 0.819 250 L CB 1.879 43.916 42.059 -0.035 0.000 1.284 250 L HN -0.008 nan 8.230 nan 0.000 0.418 251 G N 2.488 111.272 108.800 -0.027 0.000 2.408 251 G HA2 0.392 4.354 3.960 0.003 0.000 0.217 251 G HA3 0.392 4.354 3.960 0.003 0.000 0.217 251 G C 0.456 175.345 174.900 -0.019 0.000 1.150 251 G CA 0.746 45.833 45.100 -0.022 0.000 0.776 251 G HN 1.093 nan 8.290 nan 0.000 0.542 252 G N -2.311 106.474 108.800 -0.024 0.000 2.441 252 G HA2 0.675 4.637 3.960 0.003 0.000 0.294 252 G HA3 0.675 4.637 3.960 0.003 0.000 0.294 252 G C -1.896 172.986 174.900 -0.030 0.000 1.393 252 G CA 0.134 45.222 45.100 -0.021 0.000 0.796 252 G HN 1.102 nan 8.290 nan 0.000 0.494 253 A N -1.203 121.603 122.820 -0.024 0.000 2.540 253 A HA 0.867 5.189 4.320 0.003 0.000 0.297 253 A C -0.262 177.303 177.584 -0.031 0.000 1.056 253 A CA 0.126 52.142 52.037 -0.034 0.000 0.700 253 A CB 1.717 20.703 19.000 -0.023 0.000 1.280 253 A HN 2.161 nan 8.150 nan 0.000 0.398 254 G N 1.164 109.929 108.800 -0.058 0.000 2.533 254 G HA2 0.585 4.547 3.960 0.003 0.000 0.310 254 G HA3 0.585 4.547 3.960 0.003 0.000 0.310 254 G C -0.950 173.900 174.900 -0.083 0.000 1.266 254 G CA -0.335 44.730 45.100 -0.058 0.000 0.967 254 G HN 0.648 nan 8.290 nan 0.000 0.493 255 L N 2.222 123.406 121.223 -0.066 0.000 2.349 255 L HA 0.367 4.709 4.340 0.003 0.000 0.278 255 L C 0.173 176.933 176.870 -0.183 0.000 0.996 255 L CA -0.719 53.996 54.840 -0.208 0.000 0.825 255 L CB 2.416 44.294 42.059 -0.303 0.000 1.243 255 L HN 0.533 nan 8.230 nan 0.000 0.412 256 D N 1.564 121.810 120.400 -0.257 0.000 2.367 256 D HA 0.106 4.748 4.640 0.003 0.000 0.207 256 D C -0.090 176.025 176.300 -0.308 0.000 1.034 256 D CA 0.410 54.317 54.000 -0.155 0.000 0.861 256 D CB 0.834 41.572 40.800 -0.103 0.000 0.943 256 D HN 0.228 nan 8.370 nan 0.000 0.515 257 V N -2.276 117.236 119.914 -0.669 0.000 2.971 257 V HA 0.715 4.837 4.120 0.003 0.000 0.309 257 V C -1.052 174.470 176.094 -0.954 0.000 1.130 257 V CA -1.028 60.886 62.300 -0.643 0.000 0.964 257 V CB 1.639 33.129 31.823 -0.557 0.000 1.029 257 V HN -0.129 nan 8.190 nan 0.000 0.427 258 F N 0.298 120.208 119.950 -0.066 0.000 2.613 258 F HA 0.573 5.102 4.527 0.003 0.000 0.310 258 F C 1.221 177.017 175.800 -0.007 0.000 1.085 258 F CA -0.627 57.361 58.000 -0.021 0.000 0.945 258 F CB 2.395 41.397 39.000 0.004 0.000 1.298 258 F HN 0.729 nan 8.300 nan 0.000 0.455 259 E N 0.541 120.839 120.200 0.165 0.000 2.153 259 E HA -0.056 4.296 4.350 0.003 0.000 0.194 259 E C 0.635 177.295 176.600 0.100 0.000 0.988 259 E CA 1.273 57.733 56.400 0.101 0.000 0.811 259 E CB 0.226 29.986 29.700 0.099 0.000 0.746 259 E HN 0.461 nan 8.360 nan 0.000 0.466 260 R N 1.230 121.802 120.500 0.120 0.000 2.816 260 R HA 0.118 4.460 4.340 0.003 0.000 0.382 260 R C -0.821 175.540 176.300 0.100 0.000 1.140 260 R CA -0.185 55.968 56.100 0.089 0.000 1.050 260 R CB 0.562 30.899 30.300 0.062 0.000 1.396 260 R HN 0.212 nan 8.270 nan 0.000 0.583 261 E N 1.790 122.079 120.200 0.148 0.000 2.437 261 E HA 0.028 4.380 4.350 0.003 0.000 0.263 261 E C -1.484 175.176 176.600 0.100 0.000 1.030 261 E CA -1.129 55.364 56.400 0.155 0.000 0.934 261 E CB 0.502 30.355 29.700 0.255 0.000 0.943 261 E HN -0.004 nan 8.360 nan 0.000 0.444 262 P HA 0.070 nan 4.420 nan 0.000 0.256 262 P C -0.647 176.654 177.300 0.002 0.000 1.384 262 P CA 0.037 63.169 63.100 0.053 0.000 0.879 262 P CB 0.285 32.008 31.700 0.037 0.000 1.403 263 E N 0.178 120.382 120.200 0.007 0.000 2.344 263 E HA 0.277 4.629 4.350 0.003 0.000 0.270 263 E C -0.605 175.934 176.600 -0.101 0.000 1.021 263 E CA -0.192 56.191 56.400 -0.029 0.000 0.887 263 E CB 0.967 30.662 29.700 -0.009 0.000 0.997 263 E HN -0.091 nan 8.360 nan 0.000 0.429 264 V N 6.159 125.958 119.914 -0.191 0.000 2.483 264 V HA 0.264 4.386 4.120 0.003 0.000 0.297 264 V C -2.255 173.660 176.094 -0.298 0.000 1.027 264 V CA -2.113 59.968 62.300 -0.365 0.000 0.855 264 V CB 1.604 33.129 31.823 -0.498 0.000 0.995 264 V HN 0.665 nan 8.190 nan 0.000 0.424 265 P HA 0.104 nan 4.420 nan 0.000 0.260 265 P C 0.748 177.711 177.300 -0.563 0.000 1.185 265 P CA 0.249 63.183 63.100 -0.276 0.000 0.763 265 P CB 0.522 32.138 31.700 -0.139 0.000 0.776 266 E N 2.362 122.162 120.200 -0.666 0.000 2.268 266 E HA -0.215 4.137 4.350 0.003 0.000 0.195 266 E C 1.544 177.757 176.600 -0.645 0.000 0.995 266 E CA 0.772 56.517 56.400 -1.092 0.000 0.836 266 E CB 0.020 29.362 29.700 -0.596 0.000 0.763 266 E HN 0.323 nan 8.360 nan 0.000 0.491 267 K N 1.396 121.590 120.400 -0.343 0.000 2.209 267 K HA -0.114 4.208 4.320 0.003 0.000 0.204 267 K C 1.761 178.287 176.600 -0.123 0.000 1.048 267 K CA 0.827 57.011 56.287 -0.172 0.000 0.940 267 K CB -0.173 32.262 32.500 -0.109 0.000 0.729 267 K HN 0.099 nan 8.250 nan 0.000 0.451 268 L N -0.193 120.933 121.223 -0.162 0.000 2.275 268 L HA -0.088 4.254 4.340 0.003 0.000 0.215 268 L C 1.570 178.532 176.870 0.154 0.000 1.119 268 L CA 0.377 55.217 54.840 0.000 0.000 0.790 268 L CB -0.394 41.689 42.059 0.040 0.000 0.919 268 L HN 0.116 nan 8.230 nan 0.000 0.443 269 F N 0.202 120.142 119.950 -0.018 0.000 2.293 269 F HA -0.031 4.498 4.527 0.004 0.000 0.300 269 F C 2.353 178.151 175.800 -0.003 0.000 1.086 269 F CA 0.795 58.785 58.000 -0.017 0.000 1.375 269 F CB -1.463 37.521 39.000 -0.027 0.000 1.045 269 F HN 0.017 nan 8.300 nan 0.000 0.516 270 G N -0.186 108.715 108.800 0.169 0.000 2.985 270 G HA2 0.162 4.124 3.960 0.003 0.000 0.209 270 G HA3 0.162 4.124 3.960 0.003 0.000 0.209 270 G C 0.562 175.507 174.900 0.075 0.000 1.165 270 G CA -0.131 45.029 45.100 0.101 0.000 0.776 270 G HN 0.123 nan 8.290 nan 0.000 0.541 271 L N 1.016 122.287 121.223 0.080 0.000 2.275 271 L HA 0.305 4.647 4.340 0.003 0.000 0.288 271 L C 1.263 178.170 176.870 0.062 0.000 1.046 271 L CA -0.683 54.192 54.840 0.058 0.000 0.805 271 L CB 1.815 43.904 42.059 0.050 0.000 1.193 271 L HN 0.278 nan 8.230 nan 0.000 0.426 272 E N 1.312 121.543 120.200 0.053 0.000 2.358 272 E HA -0.154 4.198 4.350 0.003 0.000 0.195 272 E C 0.879 177.509 176.600 0.050 0.000 1.010 272 E CA 0.699 57.136 56.400 0.060 0.000 0.856 272 E CB -0.099 29.639 29.700 0.064 0.000 0.795 272 E HN 0.677 nan 8.360 nan 0.000 0.504 273 N N 1.285 120.007 118.700 0.036 0.000 2.295 273 N HA 0.012 4.754 4.740 0.003 0.000 0.221 273 N C -0.063 175.460 175.510 0.020 0.000 1.129 273 N CA 0.295 53.359 53.050 0.023 0.000 0.836 273 N CB 0.415 38.908 38.487 0.011 0.000 1.040 273 N HN 0.216 nan 8.380 nan 0.000 0.494 274 V N -3.253 116.683 119.914 0.036 0.000 2.960 274 V HA 0.776 4.898 4.120 0.003 0.000 0.315 274 V C -0.536 175.585 176.094 0.045 0.000 1.087 274 V CA -0.982 61.344 62.300 0.044 0.000 0.982 274 V CB 2.008 33.876 31.823 0.076 0.000 1.039 274 V HN -0.180 nan 8.190 nan 0.000 0.437 275 V N 4.215 124.154 119.914 0.041 0.000 2.531 275 V HA 0.551 4.673 4.120 0.003 0.000 0.301 275 V C -0.473 175.674 176.094 0.089 0.000 1.034 275 V CA -0.375 61.949 62.300 0.039 0.000 0.865 275 V CB 1.501 33.323 31.823 -0.002 0.000 0.995 275 V HN 0.829 nan 8.190 nan 0.000 0.424 276 L N 6.266 127.560 121.223 0.119 0.000 2.349 276 L HA 0.669 5.011 4.340 0.003 0.000 0.278 276 L C -0.840 176.132 176.870 0.170 0.000 0.996 276 L CA -0.342 54.636 54.840 0.231 0.000 0.825 276 L CB 1.594 43.777 42.059 0.207 0.000 1.243 276 L HN 0.392 nan 8.230 nan 0.000 0.412 277 L N 4.487 125.848 121.223 0.231 0.000 2.354 277 L HA 0.550 4.892 4.340 0.003 0.000 0.269 277 L C -2.125 174.888 176.870 0.238 0.000 1.005 277 L CA -1.665 53.271 54.840 0.159 0.000 0.819 277 L CB 2.601 44.717 42.059 0.095 0.000 1.311 277 L HN 0.364 nan 8.230 nan 0.000 0.423 278 P HA 0.039 nan 4.420 nan 0.000 0.218 278 P C -0.055 177.389 177.300 0.240 0.000 1.793 278 P CA 0.024 63.235 63.100 0.184 0.000 0.941 278 P CB -0.461 31.294 31.700 0.090 0.000 1.919 279 H N 0.573 119.721 119.070 0.130 0.000 2.680 279 H HA -0.131 4.428 4.556 0.004 0.000 0.328 279 H C 0.271 175.623 175.328 0.041 0.000 1.139 279 H CA -0.132 55.961 56.048 0.075 0.000 1.124 279 H CB -0.672 29.138 29.762 0.080 0.000 1.584 279 H HN 0.220 nan 8.280 nan 0.000 0.410 280 V N -0.109 119.926 119.914 0.202 0.000 3.376 280 V HA 0.357 4.479 4.120 0.003 0.000 0.313 280 V C 1.977 178.118 176.094 0.078 0.000 1.393 280 V CA 0.740 63.100 62.300 0.100 0.000 1.125 280 V CB 0.605 32.467 31.823 0.065 0.000 1.037 280 V HN 0.532 nan 8.190 nan 0.000 0.440 281 G N 2.389 111.262 108.800 0.122 0.000 2.556 281 G HA2 -0.324 3.638 3.960 0.003 0.000 0.220 281 G HA3 -0.324 3.638 3.960 0.003 0.000 0.220 281 G C 1.499 176.413 174.900 0.023 0.000 1.156 281 G CA 1.758 46.900 45.100 0.070 0.000 0.766 281 G HN 0.975 nan 8.290 nan 0.000 0.583 282 S N -0.378 115.319 115.700 -0.004 0.000 2.557 282 S HA 0.379 4.851 4.470 0.003 0.000 0.223 282 S C 1.532 176.102 174.600 -0.051 0.000 0.969 282 S CA 0.464 58.633 58.200 -0.051 0.000 0.927 282 S CB 0.751 63.882 63.200 -0.114 0.000 0.806 282 S HN 0.483 nan 8.310 nan 0.000 0.489 283 G N 2.866 111.653 108.800 -0.021 0.000 3.455 283 G HA2 0.383 4.346 3.960 0.003 0.000 0.250 283 G HA3 0.383 4.346 3.960 0.003 0.000 0.250 283 G C 0.240 175.141 174.900 0.001 0.000 1.071 283 G CA -0.045 45.051 45.100 -0.006 0.000 1.812 283 G HN 0.563 nan 8.290 nan 0.000 0.643 284 T N -3.453 111.096 114.554 -0.007 0.000 2.918 284 T HA 0.382 4.734 4.350 0.003 0.000 0.286 284 T C 1.359 176.054 174.700 -0.007 0.000 1.026 284 T CA -0.639 61.457 62.100 -0.005 0.000 1.031 284 T CB 2.020 70.882 68.868 -0.009 0.000 1.046 284 T HN -0.129 nan 8.240 nan 0.000 0.479 285 V N 1.794 121.702 119.914 -0.011 0.000 2.282 285 V HA -0.179 3.943 4.120 0.003 0.000 0.249 285 V C 2.632 178.701 176.094 -0.040 0.000 1.057 285 V CA 2.264 64.549 62.300 -0.025 0.000 1.032 285 V CB -1.025 30.781 31.823 -0.029 0.000 0.645 285 V HN 0.927 nan 8.190 nan 0.000 0.447 286 E N -0.086 120.095 120.200 -0.032 0.000 2.047 286 E HA -0.152 4.200 4.350 0.003 0.000 0.191 286 E C 2.309 178.891 176.600 -0.029 0.000 0.987 286 E CA 1.858 58.238 56.400 -0.034 0.000 0.799 286 E CB -0.664 29.023 29.700 -0.022 0.000 0.752 286 E HN 0.533 nan 8.360 nan 0.000 0.449 287 T N 0.726 115.264 114.554 -0.025 0.000 2.812 287 T HA -0.038 4.314 4.350 0.003 0.000 0.264 287 T C 1.708 176.389 174.700 -0.032 0.000 1.042 287 T CA 0.736 62.817 62.100 -0.032 0.000 1.140 287 T CB -0.008 68.835 68.868 -0.043 0.000 0.870 287 T HN -0.009 nan 8.240 nan 0.000 0.445 288 R N 1.330 121.823 120.500 -0.012 0.000 2.115 288 R HA 0.033 4.375 4.340 0.003 0.000 0.230 288 R C 2.366 178.757 176.300 0.151 0.000 1.111 288 R CA 0.965 57.105 56.100 0.066 0.000 0.976 288 R CB -0.410 29.975 30.300 0.142 0.000 0.870 288 R HN 0.414 nan 8.270 nan 0.000 0.445 289 K N 0.754 121.161 120.400 0.011 0.000 2.057 289 K HA -0.090 4.232 4.320 0.003 0.000 0.207 289 K C 1.973 178.615 176.600 0.069 0.000 1.049 289 K CA 1.241 57.482 56.287 -0.077 0.000 0.931 289 K CB 0.051 32.402 32.500 -0.249 0.000 0.714 289 K HN -0.084 nan 8.250 nan 0.000 0.440 290 V N 1.561 121.501 119.914 0.044 0.000 2.343 290 V HA -0.294 3.828 4.120 0.003 0.000 0.247 290 V C 2.390 178.548 176.094 0.107 0.000 1.051 290 V CA 2.020 64.358 62.300 0.063 0.000 1.036 290 V CB -0.371 31.467 31.823 0.025 0.000 0.654 290 V HN 0.407 nan 8.190 nan 0.000 0.451 291 M N -0.291 119.364 119.600 0.092 0.000 2.117 291 M HA -0.167 4.315 4.480 0.003 0.000 0.262 291 M C 2.358 178.872 176.300 0.357 0.000 1.065 291 M CA 2.184 57.545 55.300 0.101 0.000 1.114 291 M CB -0.576 31.897 32.600 -0.212 0.000 1.361 291 M HN 0.403 nan 8.290 nan 0.000 0.408 292 A N 0.259 123.396 122.820 0.528 0.000 1.873 292 A HA -0.179 4.143 4.320 0.003 0.000 0.215 292 A C 1.741 179.520 177.584 0.324 0.000 1.186 292 A CA 1.931 54.263 52.037 0.492 0.000 0.616 292 A CB -0.721 18.614 19.000 0.557 0.000 0.823 292 A HN 0.380 nan 8.150 nan 0.000 0.442 293 D N -0.525 120.067 120.400 0.319 0.000 2.178 293 D HA -0.115 4.527 4.640 0.003 0.000 0.201 293 D C 1.761 178.166 176.300 0.174 0.000 0.980 293 D CA 0.986 55.127 54.000 0.235 0.000 0.842 293 D CB -0.270 40.656 40.800 0.211 0.000 0.948 293 D HN 0.335 nan 8.370 nan 0.000 0.472 294 L N 0.394 121.717 121.223 0.167 0.000 2.109 294 L HA -0.090 4.253 4.340 0.003 0.000 0.207 294 L C 2.211 179.165 176.870 0.141 0.000 1.086 294 L CA 1.101 56.020 54.840 0.131 0.000 0.760 294 L CB -0.427 41.695 42.059 0.105 0.000 0.910 294 L HN -0.147 nan 8.230 nan 0.000 0.437 295 V N -1.176 118.847 119.914 0.181 0.000 2.255 295 V HA -0.301 3.821 4.120 0.003 0.000 0.247 295 V C 2.505 178.691 176.094 0.152 0.000 1.051 295 V CA 1.806 64.205 62.300 0.164 0.000 1.018 295 V CB -0.556 31.386 31.823 0.197 0.000 0.641 295 V HN 0.312 nan 8.190 nan 0.000 0.445 296 V N 0.807 120.822 119.914 0.169 0.000 2.343 296 V HA -0.201 3.921 4.120 0.003 0.000 0.247 296 V C 2.624 178.839 176.094 0.202 0.000 1.051 296 V CA 2.243 64.666 62.300 0.206 0.000 1.036 296 V CB -1.407 30.512 31.823 0.160 0.000 0.654 296 V HN 0.629 nan 8.190 nan 0.000 0.451 297 G N -0.157 108.735 108.800 0.154 0.000 2.422 297 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 297 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 297 G C 1.458 176.434 174.900 0.127 0.000 1.146 297 G CA 0.784 45.963 45.100 0.132 0.000 0.769 297 G HN 0.509 nan 8.290 nan 0.000 0.547 298 N N 0.418 119.186 118.700 0.113 0.000 2.120 298 N HA -0.032 4.710 4.740 0.003 0.000 0.188 298 N C 2.330 177.901 175.510 0.102 0.000 1.024 298 N CA 0.835 53.936 53.050 0.085 0.000 0.852 298 N CB -0.206 38.315 38.487 0.056 0.000 1.003 298 N HN 0.286 nan 8.380 nan 0.000 0.424 299 L N 1.551 122.862 121.223 0.145 0.000 2.056 299 L HA -0.123 4.219 4.340 0.003 0.000 0.207 299 L C 2.229 179.333 176.870 0.389 0.000 1.078 299 L CA 1.133 56.092 54.840 0.198 0.000 0.749 299 L CB -0.386 41.772 42.059 0.164 0.000 0.901 299 L HN 0.147 nan 8.230 nan 0.000 0.433 300 E N 0.198 120.641 120.200 0.404 0.000 2.110 300 E HA -0.228 4.124 4.350 0.003 0.000 0.193 300 E C 2.300 179.034 176.600 0.223 0.000 0.988 300 E CA 1.150 57.765 56.400 0.358 0.000 0.804 300 E CB -0.165 29.674 29.700 0.231 0.000 0.745 300 E HN 0.515 nan 8.360 nan 0.000 0.458 301 A N 1.129 124.038 122.820 0.149 0.000 1.877 301 A HA -0.249 4.073 4.320 0.003 0.000 0.216 301 A C 1.956 179.563 177.584 0.038 0.000 1.186 301 A CA 2.003 54.090 52.037 0.083 0.000 0.620 301 A CB -0.851 18.188 19.000 0.065 0.000 0.822 301 A HN 0.332 nan 8.150 nan 0.000 0.443 302 H N -1.212 117.808 119.070 -0.084 0.000 2.265 302 H HA -0.176 4.382 4.556 0.003 0.000 0.295 302 H C 1.390 176.560 175.328 -0.263 0.000 1.084 302 H CA 2.450 58.342 56.048 -0.259 0.000 1.261 302 H CB -0.417 29.045 29.762 -0.500 0.000 1.360 302 H HN 0.425 nan 8.280 nan 0.000 0.487 303 F N 0.032 119.994 119.950 0.021 0.000 2.748 303 F HA 0.032 4.560 4.527 0.002 0.000 0.299 303 F C 2.227 178.019 175.800 -0.014 0.000 1.154 303 F CA 0.899 58.896 58.000 -0.005 0.000 1.446 303 F CB -0.115 38.990 39.000 0.176 0.000 1.112 303 F HN 0.303 nan 8.300 nan 0.000 0.584 304 S N -1.562 114.202 115.700 0.106 0.000 2.554 304 S HA 0.442 4.914 4.470 0.003 0.000 0.226 304 S C 1.563 176.162 174.600 -0.002 0.000 0.980 304 S CA 0.210 58.448 58.200 0.064 0.000 0.939 304 S CB 0.132 63.379 63.200 0.077 0.000 0.832 304 S HN 0.454 nan 8.310 nan 0.000 0.486 305 G N 1.524 110.282 108.800 -0.071 0.000 2.136 305 G HA2 -0.238 3.724 3.960 0.003 0.000 0.242 305 G HA3 -0.238 3.724 3.960 0.003 0.000 0.242 305 G C -0.145 174.728 174.900 -0.046 0.000 0.989 305 G CA 0.173 45.224 45.100 -0.082 0.000 0.682 305 G HN 0.593 nan 8.290 nan 0.000 0.522 306 K N 0.403 120.786 120.400 -0.029 0.000 2.095 306 K HA 0.508 4.830 4.320 0.003 0.000 0.252 306 K C -2.485 174.114 176.600 -0.002 0.000 0.977 306 K CA -1.971 54.313 56.287 -0.005 0.000 0.900 306 K CB 1.115 33.624 32.500 0.015 0.000 1.060 306 K HN -0.032 nan 8.250 nan 0.000 0.449 307 P HA 0.013 nan 4.420 nan 0.000 0.266 307 P C -0.309 177.004 177.300 0.022 0.000 1.195 307 P CA 0.095 63.202 63.100 0.012 0.000 0.768 307 P CB 0.393 32.100 31.700 0.012 0.000 0.838 308 L N 2.369 123.607 121.223 0.025 0.000 2.472 308 L HA 0.120 4.463 4.340 0.003 0.000 0.260 308 L C 1.931 178.817 176.870 0.028 0.000 1.209 308 L CA -0.321 54.537 54.840 0.030 0.000 0.817 308 L CB 0.010 42.083 42.059 0.024 0.000 1.106 308 L HN 0.382 nan 8.230 nan 0.000 0.479 309 L N 0.440 121.683 121.223 0.034 0.000 2.102 309 L HA 0.006 4.348 4.340 0.003 0.000 0.202 309 L C 1.009 177.895 176.870 0.027 0.000 1.076 309 L CA 1.063 55.923 54.840 0.033 0.000 0.761 309 L CB -0.318 41.768 42.059 0.045 0.000 0.921 309 L HN 0.798 nan 8.230 nan 0.000 0.444 310 T N -2.339 112.231 114.554 0.026 0.000 3.585 310 T HA 0.358 4.710 4.350 0.003 0.000 0.252 310 T C -2.661 172.046 174.700 0.013 0.000 1.382 310 T CA -1.546 60.566 62.100 0.020 0.000 1.584 310 T CB 0.469 69.352 68.868 0.024 0.000 0.892 310 T HN -0.112 nan 8.240 nan 0.000 0.671 311 P HA 0.320 nan 4.420 nan 0.000 0.274 311 P C 0.427 177.728 177.300 0.002 0.000 1.231 311 P CA -0.386 62.715 63.100 0.001 0.000 0.790 311 P CB 2.053 33.754 31.700 0.001 0.000 0.951 312 V N 1.503 121.416 119.914 -0.003 0.000 3.219 312 V HA 0.090 4.212 4.120 0.003 0.000 0.240 312 V C 0.981 177.073 176.094 -0.003 0.000 1.222 312 V CA 0.641 62.941 62.300 -0.001 0.000 1.181 312 V CB 0.664 32.488 31.823 0.001 0.000 0.941 312 V HN 0.302 nan 8.190 nan 0.000 0.471 313 V N 0.000 119.908 119.914 -0.009 0.000 2.409 313 V HA 0.000 4.122 4.120 0.003 0.000 0.244 313 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 313 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 313 V HN 0.000 nan 8.190 nan 0.000 0.556