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 1nu7_1_H DATA FIRST_RESID 0 DATA SEQUENCE MIVTKDYSKE SRVNENSKYG TLISDWYLKG RLTSLESQFI NALGILETYH DATA SEQUENCE YGEKEYKDAK DKLMTRILGE DQYLLERKKV QYEEYKKLYK KYKEENPTSK DATA SEQUENCE VKMKTFDQYT IEDLTMREYN ELTESLKSAV KDFEKDVEII ENQHHDLKPF DATA SEQUENCE TDEMEEKATA RVDDLANKAY SVYFAFVRDT QHKTEALELK AKVDLVLGDE DATA SEQUENCE DKPHRISNER IEKEMIKDLE SIIEDFFIET GLNKPDNITS YDSSKHHYKN DATA SEQUENCE HSEGFEALVK ETREAVTNAN DSWKTKTVKK YG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.012 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 I N 3.019 123.582 120.570 -0.012 0.000 2.372 1 I HA 0.217 4.388 4.170 0.002 0.000 0.298 1 I C -0.495 175.613 176.117 -0.014 0.000 1.137 1 I CA 0.084 61.376 61.300 -0.013 0.000 1.314 1 I CB -0.755 37.237 38.000 -0.013 0.000 1.444 1 I HN 0.243 nan 8.210 nan 0.000 0.541 2 V N 6.234 126.137 119.914 -0.018 0.000 2.459 2 V HA 0.468 4.589 4.120 0.002 0.000 0.295 2 V C 0.353 176.425 176.094 -0.037 0.000 1.029 2 V CA -0.421 61.864 62.300 -0.026 0.000 0.874 2 V CB 1.997 33.805 31.823 -0.025 0.000 0.985 2 V HN 0.706 nan 8.190 nan 0.000 0.438 3 T N 4.722 119.241 114.554 -0.059 0.000 3.133 3 T HA 0.314 4.665 4.350 0.002 0.000 0.368 3 T C 0.622 175.205 174.700 -0.196 0.000 1.190 3 T CA -0.608 61.437 62.100 -0.092 0.000 1.282 3 T CB 0.777 69.610 68.868 -0.059 0.000 1.042 3 T HN 0.659 nan 8.240 nan 0.000 0.536 4 K N 0.586 120.886 120.400 -0.167 0.000 2.244 4 K HA 0.092 4.413 4.320 0.002 0.000 0.200 4 K C -0.162 176.294 176.600 -0.240 0.000 1.052 4 K CA 0.239 56.401 56.287 -0.210 0.000 0.980 4 K CB 0.333 32.772 32.500 -0.102 0.000 0.838 4 K HN 0.272 nan 8.250 nan 0.000 0.481 5 D N 1.299 121.624 120.400 -0.126 0.000 2.402 5 D HA 0.086 4.727 4.640 0.002 0.000 0.235 5 D C -0.083 176.232 176.300 0.025 0.000 1.226 5 D CA 0.126 54.102 54.000 -0.040 0.000 0.918 5 D CB 0.061 40.862 40.800 0.001 0.000 1.043 5 D HN -0.064 nan 8.370 nan 0.000 0.506 6 Y N 0.444 120.769 120.300 0.040 0.000 2.433 6 Y HA 0.157 4.708 4.550 0.002 0.000 0.411 6 Y C 1.500 177.426 175.900 0.043 0.000 1.383 6 Y CA -0.706 57.417 58.100 0.037 0.000 1.896 6 Y CB 0.103 38.596 38.460 0.054 0.000 1.750 6 Y HN 0.050 nan 8.280 nan 0.000 0.627 7 S N -0.058 115.784 115.700 0.237 0.000 2.585 7 S HA 0.208 4.679 4.470 0.002 0.000 0.277 7 S C 0.371 175.051 174.600 0.132 0.000 1.241 7 S CA -0.740 57.540 58.200 0.134 0.000 1.041 7 S CB 0.906 64.158 63.200 0.087 0.000 0.987 7 S HN 0.327 nan 8.310 nan 0.000 0.512 8 K N 1.399 121.857 120.400 0.097 0.000 2.458 8 K HA 0.184 4.505 4.320 0.002 0.000 0.194 8 K C 0.988 177.626 176.600 0.064 0.000 1.024 8 K CA 0.252 56.589 56.287 0.084 0.000 1.108 8 K CB 0.112 32.651 32.500 0.065 0.000 0.846 8 K HN 0.362 nan 8.250 nan 0.000 0.518 9 E N 0.057 120.293 120.200 0.061 0.000 2.318 9 E HA 0.032 4.383 4.350 0.002 0.000 0.193 9 E C 0.263 176.885 176.600 0.036 0.000 0.998 9 E CA 0.199 56.625 56.400 0.044 0.000 0.859 9 E CB 0.204 29.928 29.700 0.040 0.000 0.812 9 E HN 0.113 nan 8.360 nan 0.000 0.492 10 S N 0.544 116.274 115.700 0.050 0.000 2.572 10 S HA 0.083 4.554 4.470 0.002 0.000 0.279 10 S C 0.877 175.457 174.600 -0.033 0.000 1.341 10 S CA -0.291 57.916 58.200 0.011 0.000 1.043 10 S CB 0.763 63.988 63.200 0.042 0.000 0.887 10 S HN -0.112 nan 8.310 nan 0.000 0.516 11 R N 2.398 122.846 120.500 -0.086 0.000 2.317 11 R HA 0.301 4.642 4.340 0.002 0.000 0.208 11 R C -0.261 175.955 176.300 -0.139 0.000 0.914 11 R CA 0.012 56.059 56.100 -0.088 0.000 1.060 11 R CB -0.258 29.991 30.300 -0.085 0.000 1.015 11 R HN 0.464 nan 8.270 nan 0.000 0.498 12 V N 2.389 122.148 119.914 -0.257 0.000 2.655 12 V HA 0.008 4.129 4.120 0.002 0.000 0.300 12 V C 0.312 176.315 176.094 -0.152 0.000 1.044 12 V CA -0.448 61.646 62.300 -0.342 0.000 1.095 12 V CB 0.691 31.984 31.823 -0.882 0.000 0.952 12 V HN 0.300 nan 8.190 nan 0.000 0.485 13 N N 3.805 122.456 118.700 -0.082 0.000 2.497 13 N HA 0.032 4.773 4.740 0.002 0.000 0.268 13 N C 1.195 176.747 175.510 0.070 0.000 1.171 13 N CA -0.099 52.956 53.050 0.008 0.000 0.948 13 N CB 1.246 39.744 38.487 0.018 0.000 1.069 13 N HN 0.860 nan 8.380 nan 0.000 0.460 14 E N 1.954 122.232 120.200 0.131 0.000 2.273 14 E HA -0.245 4.106 4.350 0.002 0.000 0.198 14 E C 0.188 176.943 176.600 0.257 0.000 1.002 14 E CA 1.734 58.266 56.400 0.220 0.000 0.828 14 E CB -0.256 29.577 29.700 0.221 0.000 0.747 14 E HN 0.558 nan 8.360 nan 0.000 0.491 15 N N -0.509 118.324 118.700 0.223 0.000 2.236 15 N HA 0.129 4.870 4.740 0.002 0.000 0.196 15 N C 0.800 176.434 175.510 0.207 0.000 1.114 15 N CA 0.445 53.692 53.050 0.329 0.000 0.859 15 N CB 0.506 39.152 38.487 0.264 0.000 0.982 15 N HN 0.022 nan 8.380 nan 0.000 0.493 16 S N 1.320 117.085 115.700 0.107 0.000 2.383 16 S HA -0.199 4.272 4.470 0.002 0.000 0.229 16 S C 1.891 176.509 174.600 0.030 0.000 1.030 16 S CA 1.132 59.368 58.200 0.061 0.000 1.002 16 S CB -0.189 63.023 63.200 0.020 0.000 0.829 16 S HN 0.489 nan 8.310 nan 0.000 0.467 17 K N 0.899 121.273 120.400 -0.043 0.000 2.362 17 K HA -0.101 4.220 4.320 0.002 0.000 0.200 17 K C 0.702 177.133 176.600 -0.283 0.000 1.046 17 K CA 1.206 57.398 56.287 -0.158 0.000 0.952 17 K CB -0.409 31.963 32.500 -0.212 0.000 0.753 17 K HN 0.469 nan 8.250 nan 0.000 0.466 18 Y N 1.531 121.891 120.300 0.101 0.000 2.490 18 Y HA 0.192 4.743 4.550 0.002 0.000 0.281 18 Y C 1.715 177.652 175.900 0.062 0.000 1.174 18 Y CA -0.186 57.960 58.100 0.077 0.000 1.295 18 Y CB 0.108 38.608 38.460 0.068 0.000 1.062 18 Y HN 0.134 nan 8.280 nan 0.000 0.522 19 G N 0.019 108.895 108.800 0.126 0.000 2.570 19 G HA2 0.119 4.080 3.960 0.002 0.000 0.276 19 G HA3 0.119 4.080 3.960 0.002 0.000 0.276 19 G C -0.172 174.772 174.900 0.073 0.000 1.346 19 G CA -0.549 44.608 45.100 0.095 0.000 1.034 19 G HN 0.052 nan 8.290 nan 0.000 0.512 20 T N 1.057 115.642 114.554 0.052 0.000 2.834 20 T HA 0.253 4.604 4.350 0.002 0.000 0.298 20 T C 0.627 175.342 174.700 0.025 0.000 0.966 20 T CA 0.039 62.160 62.100 0.037 0.000 1.141 20 T CB 0.309 69.189 68.868 0.021 0.000 0.905 20 T HN 0.239 nan 8.240 nan 0.000 0.535 21 L N 3.812 125.050 121.223 0.025 0.000 2.426 21 L HA 0.344 4.685 4.340 0.002 0.000 0.271 21 L C 0.747 177.610 176.870 -0.013 0.000 1.169 21 L CA -0.548 54.301 54.840 0.014 0.000 0.836 21 L CB 0.174 42.246 42.059 0.023 0.000 1.112 21 L HN 0.512 nan 8.230 nan 0.000 0.465 22 I N 1.442 121.997 120.570 -0.025 0.000 2.575 22 I HA 0.027 4.198 4.170 0.002 0.000 0.285 22 I C 0.648 176.707 176.117 -0.097 0.000 1.085 22 I CA -0.046 61.215 61.300 -0.066 0.000 1.403 22 I CB 1.023 39.007 38.000 -0.027 0.000 1.409 22 I HN 0.665 nan 8.210 nan 0.000 0.557 23 S N 3.665 119.262 115.700 -0.173 0.000 2.560 23 S HA -0.064 4.407 4.470 0.002 0.000 0.284 23 S C 0.812 175.280 174.600 -0.220 0.000 1.327 23 S CA -0.550 57.553 58.200 -0.162 0.000 1.055 23 S CB 0.949 64.047 63.200 -0.171 0.000 0.868 23 S HN 0.731 nan 8.310 nan 0.000 0.506 24 D N 2.261 122.619 120.400 -0.069 0.000 2.126 24 D HA -0.191 4.450 4.640 0.002 0.000 0.190 24 D C 1.902 178.181 176.300 -0.036 0.000 1.001 24 D CA 2.043 56.020 54.000 -0.039 0.000 0.841 24 D CB -0.092 40.727 40.800 0.032 0.000 0.949 24 D HN 0.865 nan 8.370 nan 0.000 0.446 25 W N -0.158 121.162 121.300 0.034 0.000 2.350 25 W HA -0.239 4.422 4.660 0.002 0.000 0.289 25 W C 1.609 178.160 176.519 0.053 0.000 1.215 25 W CA 0.571 57.935 57.345 0.031 0.000 1.236 25 W CB -1.363 28.120 29.460 0.039 0.000 1.130 25 W HN 0.152 nan 8.180 nan 0.000 0.541 26 Y N 1.269 120.955 120.300 -1.023 0.000 2.490 26 Y HA 0.042 4.593 4.550 0.002 0.000 0.285 26 Y C 2.642 178.262 175.900 -0.467 0.000 1.117 26 Y CA 0.955 58.466 58.100 -0.981 0.000 1.262 26 Y CB -0.643 36.898 38.460 -1.531 0.000 1.043 26 Y HN -0.152 nan 8.280 nan 0.000 0.553 27 L N 0.313 121.343 121.223 -0.322 0.000 2.012 27 L HA -0.253 4.088 4.340 0.002 0.000 0.210 27 L C 1.933 178.659 176.870 -0.241 0.000 1.073 27 L CA 1.750 56.447 54.840 -0.239 0.000 0.748 27 L CB -0.423 41.549 42.059 -0.145 0.000 0.891 27 L HN 0.190 nan 8.230 nan 0.000 0.431 28 K N 0.196 120.485 120.400 -0.185 0.000 2.059 28 K HA -0.184 4.137 4.320 0.002 0.000 0.212 28 K C 1.935 178.434 176.600 -0.169 0.000 1.050 28 K CA 1.620 57.824 56.287 -0.138 0.000 0.927 28 K CB -1.348 31.108 32.500 -0.072 0.000 0.714 28 K HN 0.499 nan 8.250 nan 0.000 0.447 29 G N 1.156 109.806 108.800 -0.250 0.000 2.484 29 G HA2 -0.195 3.766 3.960 0.002 0.000 0.218 29 G HA3 -0.195 3.766 3.960 0.002 0.000 0.218 29 G C 1.552 176.266 174.900 -0.310 0.000 1.130 29 G CA 0.154 45.096 45.100 -0.263 0.000 0.784 29 G HN 0.142 nan 8.290 nan 0.000 0.543 30 R N 0.195 120.448 120.500 -0.412 0.000 2.093 30 R HA 0.227 4.568 4.340 0.002 0.000 0.224 30 R C 2.535 178.807 176.300 -0.047 0.000 1.101 30 R CA 0.255 56.142 56.100 -0.354 0.000 0.979 30 R CB -1.092 28.925 30.300 -0.471 0.000 0.877 30 R HN 0.383 nan 8.270 nan 0.000 0.441 31 L N 0.070 121.254 121.223 -0.065 0.000 2.056 31 L HA -0.118 4.223 4.340 0.002 0.000 0.207 31 L C 2.078 178.958 176.870 0.018 0.000 1.078 31 L CA 1.556 56.396 54.840 0.001 0.000 0.749 31 L CB -0.786 41.242 42.059 -0.052 0.000 0.901 31 L HN 0.155 nan 8.230 nan 0.000 0.433 32 T N -1.191 113.348 114.554 -0.026 0.000 2.720 32 T HA -0.224 4.127 4.350 0.002 0.000 0.268 32 T C 2.158 176.873 174.700 0.026 0.000 1.037 32 T CA 1.773 63.867 62.100 -0.010 0.000 1.144 32 T CB -0.190 68.656 68.868 -0.037 0.000 0.864 32 T HN 0.307 nan 8.240 nan 0.000 0.444 33 S N 0.507 116.228 115.700 0.036 0.000 2.382 33 S HA -0.004 4.468 4.470 0.002 0.000 0.228 33 S C 2.000 176.669 174.600 0.115 0.000 1.027 33 S CA 0.820 59.072 58.200 0.087 0.000 0.991 33 S CB -0.433 62.857 63.200 0.151 0.000 0.823 33 S HN 0.433 nan 8.310 nan 0.000 0.469 34 L N 1.006 122.325 121.223 0.161 0.000 2.056 34 L HA -0.028 4.313 4.340 0.002 0.000 0.207 34 L C 2.776 179.804 176.870 0.264 0.000 1.078 34 L CA 1.762 56.692 54.840 0.149 0.000 0.749 34 L CB -0.560 41.635 42.059 0.227 0.000 0.901 34 L HN 0.454 nan 8.230 nan 0.000 0.433 35 E N -0.258 120.072 120.200 0.216 0.000 2.085 35 E HA -0.281 4.070 4.350 0.002 0.000 0.194 35 E C 2.306 179.003 176.600 0.162 0.000 0.994 35 E CA 1.576 58.092 56.400 0.193 0.000 0.801 35 E CB 0.007 29.749 29.700 0.069 0.000 0.743 35 E HN 0.333 nan 8.360 nan 0.000 0.453 36 S N -0.301 115.455 115.700 0.093 0.000 2.402 36 S HA -0.178 4.293 4.470 0.002 0.000 0.229 36 S C 1.924 176.542 174.600 0.030 0.000 1.021 36 S CA 1.305 59.537 58.200 0.053 0.000 0.974 36 S CB -0.136 63.083 63.200 0.030 0.000 0.800 36 S HN 0.343 nan 8.310 nan 0.000 0.484 37 Q N -0.727 119.066 119.800 -0.011 0.000 2.119 37 Q HA -0.023 4.318 4.340 0.002 0.000 0.201 37 Q C 1.752 177.662 176.000 -0.151 0.000 0.972 37 Q CA 1.558 57.284 55.803 -0.128 0.000 0.847 37 Q CB -0.264 28.312 28.738 -0.270 0.000 0.903 37 Q HN 0.651 nan 8.270 nan 0.000 0.433 38 F N 0.466 120.391 119.950 -0.041 0.000 2.146 38 F HA -0.164 4.365 4.527 0.002 0.000 0.298 38 F C 2.088 177.864 175.800 -0.039 0.000 1.096 38 F CA 0.860 58.833 58.000 -0.044 0.000 1.275 38 F CB -0.092 38.884 39.000 -0.039 0.000 1.008 38 F HN 0.005 nan 8.300 nan 0.000 0.480 39 I N 0.161 120.825 120.570 0.158 0.000 2.163 39 I HA -0.360 3.811 4.170 0.002 0.000 0.243 39 I C 2.214 178.356 176.117 0.042 0.000 1.085 39 I CA 1.823 63.171 61.300 0.080 0.000 1.347 39 I CB -0.515 37.519 38.000 0.057 0.000 1.044 39 I HN 0.184 nan 8.210 nan 0.000 0.408 40 N N 0.951 119.663 118.700 0.020 0.000 2.120 40 N HA -0.166 4.576 4.740 0.002 0.000 0.188 40 N C 1.809 177.307 175.510 -0.020 0.000 1.024 40 N CA 1.618 54.667 53.050 -0.002 0.000 0.852 40 N CB -0.079 38.398 38.487 -0.016 0.000 1.003 40 N HN 0.319 nan 8.380 nan 0.000 0.424 41 A N 0.398 123.192 122.820 -0.043 0.000 1.898 41 A HA -0.029 4.292 4.320 0.002 0.000 0.216 41 A C 2.265 179.803 177.584 -0.076 0.000 1.181 41 A CA 0.994 52.983 52.037 -0.080 0.000 0.620 41 A CB -0.815 18.118 19.000 -0.110 0.000 0.819 41 A HN 0.372 nan 8.150 nan 0.000 0.442 42 L N -0.663 120.549 121.223 -0.018 0.000 2.093 42 L HA -0.102 4.239 4.340 0.002 0.000 0.208 42 L C 2.794 179.652 176.870 -0.021 0.000 1.085 42 L CA 0.973 55.802 54.840 -0.020 0.000 0.755 42 L CB -0.647 41.425 42.059 0.022 0.000 0.904 42 L HN 0.492 nan 8.230 nan 0.000 0.435 43 G N 0.100 108.900 108.800 -0.000 0.000 2.422 43 G HA2 -0.215 3.746 3.960 0.002 0.000 0.218 43 G HA3 -0.215 3.746 3.960 0.002 0.000 0.218 43 G C 1.598 176.515 174.900 0.029 0.000 1.146 43 G CA 0.588 45.700 45.100 0.019 0.000 0.769 43 G HN 0.279 nan 8.290 nan 0.000 0.547 44 I N -0.109 120.464 120.570 0.005 0.000 2.226 44 I HA -0.108 4.063 4.170 0.002 0.000 0.245 44 I C 2.552 178.691 176.117 0.038 0.000 1.100 44 I CA 0.398 61.728 61.300 0.050 0.000 1.374 44 I CB -0.138 37.862 38.000 -0.000 0.000 1.057 44 I HN 0.131 nan 8.210 nan 0.000 0.413 45 L N 0.675 121.804 121.223 -0.157 0.000 2.083 45 L HA -0.187 4.154 4.340 0.002 0.000 0.209 45 L C 2.248 179.120 176.870 0.004 0.000 1.083 45 L CA 1.931 56.630 54.840 -0.235 0.000 0.752 45 L CB -0.875 41.025 42.059 -0.266 0.000 0.899 45 L HN 0.171 nan 8.230 nan 0.000 0.433 46 E N -0.459 119.759 120.200 0.030 0.000 2.511 46 E HA 0.000 4.351 4.350 0.002 0.000 0.196 46 E C 0.201 176.856 176.600 0.092 0.000 1.066 46 E CA 0.092 56.526 56.400 0.057 0.000 0.871 46 E CB -0.355 29.372 29.700 0.044 0.000 0.863 46 E HN 0.425 nan 8.360 nan 0.000 0.520 47 T N 1.468 116.102 114.554 0.134 0.000 2.866 47 T HA -0.120 4.231 4.350 0.002 0.000 0.293 47 T C 0.915 175.619 174.700 0.007 0.000 1.005 47 T CA 0.167 62.312 62.100 0.074 0.000 1.162 47 T CB 0.199 69.072 68.868 0.007 0.000 0.968 47 T HN 0.187 nan 8.240 nan 0.000 0.530 48 Y N 3.476 123.742 120.300 -0.058 0.000 2.102 48 Y HA -0.336 4.215 4.550 0.002 0.000 0.280 48 Y C 2.471 178.282 175.900 -0.147 0.000 1.178 48 Y CA 2.404 60.441 58.100 -0.105 0.000 1.146 48 Y CB -0.448 37.965 38.460 -0.079 0.000 0.968 48 Y HN 0.939 nan 8.280 nan 0.000 0.504 49 H N -1.314 117.636 119.070 -0.199 0.000 2.394 49 H HA -0.273 4.284 4.556 0.002 0.000 0.297 49 H C 1.355 176.354 175.328 -0.549 0.000 1.113 49 H CA 2.436 58.257 56.048 -0.379 0.000 1.277 49 H CB -0.551 28.875 29.762 -0.560 0.000 1.370 49 H HN 0.573 nan 8.280 nan 0.000 0.506 50 Y N -1.168 119.011 120.300 -0.201 0.000 2.502 50 Y HA 0.121 4.672 4.550 0.002 0.000 0.295 50 Y C 2.193 177.991 175.900 -0.170 0.000 1.193 50 Y CA -0.222 57.603 58.100 -0.457 0.000 1.295 50 Y CB 0.410 38.710 38.460 -0.266 0.000 1.059 50 Y HN 0.276 nan 8.280 nan 0.000 0.514 51 G N 0.220 108.929 108.800 -0.152 0.000 3.234 51 G HA2 -0.021 3.941 3.960 0.002 0.000 0.221 51 G HA3 -0.021 3.941 3.960 0.002 0.000 0.221 51 G C 0.258 175.110 174.900 -0.079 0.000 1.229 51 G CA -0.050 44.953 45.100 -0.160 0.000 0.909 51 G HN 0.125 nan 8.290 nan 0.000 0.510 52 E N -0.099 120.167 120.200 0.111 0.000 2.227 52 E HA 0.261 4.612 4.350 0.002 0.000 0.268 52 E C 0.560 177.204 176.600 0.073 0.000 0.990 52 E CA -0.657 55.786 56.400 0.071 0.000 0.856 52 E CB 1.519 31.266 29.700 0.078 0.000 1.159 52 E HN 0.061 nan 8.360 nan 0.000 0.401 53 K N 0.975 121.351 120.400 -0.040 0.000 2.152 53 K HA -0.176 4.145 4.320 0.002 0.000 0.206 53 K C 1.360 177.900 176.600 -0.101 0.000 1.048 53 K CA 1.310 57.564 56.287 -0.054 0.000 0.933 53 K CB 0.071 32.524 32.500 -0.079 0.000 0.721 53 K HN 0.316 nan 8.250 nan 0.000 0.447 54 E N -0.146 119.907 120.200 -0.244 0.000 2.333 54 E HA -0.154 4.197 4.350 0.002 0.000 0.198 54 E C 0.752 177.140 176.600 -0.352 0.000 1.007 54 E CA 1.055 57.223 56.400 -0.387 0.000 0.845 54 E CB -0.094 29.187 29.700 -0.698 0.000 0.766 54 E HN 0.449 nan 8.360 nan 0.000 0.507 55 Y N -0.623 119.661 120.300 -0.027 0.000 2.457 55 Y HA 0.174 4.725 4.550 0.002 0.000 0.263 55 Y C 1.894 177.820 175.900 0.043 0.000 1.164 55 Y CA -0.196 57.912 58.100 0.015 0.000 1.274 55 Y CB 0.260 38.776 38.460 0.093 0.000 1.097 55 Y HN -0.113 nan 8.280 nan 0.000 0.523 56 K N 1.018 121.494 120.400 0.127 0.000 2.015 56 K HA -0.243 4.078 4.320 0.002 0.000 0.216 56 K C 1.281 177.934 176.600 0.088 0.000 1.052 56 K CA 2.483 58.825 56.287 0.092 0.000 0.937 56 K CB -0.101 32.422 32.500 0.038 0.000 0.719 56 K HN 0.149 nan 8.250 nan 0.000 0.446 57 D N -0.052 120.385 120.400 0.061 0.000 2.087 57 D HA -0.162 4.479 4.640 0.002 0.000 0.192 57 D C 1.867 178.223 176.300 0.093 0.000 0.993 57 D CA 1.710 55.743 54.000 0.055 0.000 0.828 57 D CB -0.604 40.213 40.800 0.028 0.000 0.968 57 D HN 0.396 nan 8.370 nan 0.000 0.448 58 A N 0.962 123.852 122.820 0.116 0.000 1.948 58 A HA -0.265 4.056 4.320 0.002 0.000 0.220 58 A C 2.022 179.812 177.584 0.342 0.000 1.177 58 A CA 1.771 53.918 52.037 0.184 0.000 0.636 58 A CB -0.430 18.612 19.000 0.071 0.000 0.815 58 A HN 0.177 nan 8.150 nan 0.000 0.449 59 K N -0.874 119.708 120.400 0.305 0.000 2.103 59 K HA -0.093 4.228 4.320 0.002 0.000 0.204 59 K C 1.467 178.100 176.600 0.055 0.000 1.052 59 K CA 1.149 57.541 56.287 0.174 0.000 0.945 59 K CB -0.247 32.345 32.500 0.153 0.000 0.722 59 K HN 0.377 nan 8.250 nan 0.000 0.443 60 D N 1.231 121.671 120.400 0.068 0.000 2.104 60 D HA -0.181 4.460 4.640 0.002 0.000 0.194 60 D C 1.815 178.133 176.300 0.029 0.000 0.994 60 D CA 1.275 55.297 54.000 0.036 0.000 0.830 60 D CB -0.007 40.815 40.800 0.037 0.000 0.959 60 D HN 0.158 nan 8.370 nan 0.000 0.452 61 K N 0.286 120.716 120.400 0.050 0.000 2.057 61 K HA -0.156 4.165 4.320 0.002 0.000 0.207 61 K C 2.102 178.717 176.600 0.025 0.000 1.049 61 K CA 0.840 57.154 56.287 0.044 0.000 0.931 61 K CB -0.240 32.298 32.500 0.064 0.000 0.714 61 K HN 0.030 nan 8.250 nan 0.000 0.440 62 L N 0.832 122.063 121.223 0.014 0.000 2.056 62 L HA -0.053 4.288 4.340 0.002 0.000 0.207 62 L C 2.312 179.136 176.870 -0.077 0.000 1.078 62 L CA 1.672 56.471 54.840 -0.068 0.000 0.749 62 L CB -0.576 41.325 42.059 -0.262 0.000 0.901 62 L HN 0.347 nan 8.230 nan 0.000 0.433 63 M N -0.885 118.674 119.600 -0.067 0.000 2.159 63 M HA -0.162 4.319 4.480 0.002 0.000 0.263 63 M C 2.039 178.335 176.300 -0.007 0.000 1.063 63 M CA 2.216 57.492 55.300 -0.040 0.000 1.110 63 M CB -0.836 31.746 32.600 -0.030 0.000 1.374 63 M HN 0.290 nan 8.290 nan 0.000 0.411 64 T N 0.575 115.129 114.554 0.000 0.000 2.708 64 T HA -0.102 4.249 4.350 0.002 0.000 0.266 64 T C 1.955 176.666 174.700 0.018 0.000 1.037 64 T CA 1.238 63.345 62.100 0.012 0.000 1.146 64 T CB -0.178 68.699 68.868 0.015 0.000 0.865 64 T HN 0.310 nan 8.240 nan 0.000 0.435 65 R N 0.760 121.266 120.500 0.009 0.000 2.073 65 R HA 0.067 4.409 4.340 0.002 0.000 0.234 65 R C 2.464 178.783 176.300 0.031 0.000 1.134 65 R CA 1.087 57.191 56.100 0.007 0.000 0.952 65 R CB -1.018 29.273 30.300 -0.014 0.000 0.850 65 R HN 0.459 nan 8.270 nan 0.000 0.433 66 I N 0.907 121.496 120.570 0.033 0.000 2.226 66 I HA -0.277 3.894 4.170 0.002 0.000 0.245 66 I C 2.288 178.519 176.117 0.190 0.000 1.100 66 I CA 1.216 62.586 61.300 0.116 0.000 1.374 66 I CB -0.293 37.760 38.000 0.089 0.000 1.057 66 I HN 0.067 nan 8.210 nan 0.000 0.413 67 L N 0.246 121.523 121.223 0.089 0.000 2.156 67 L HA -0.067 4.274 4.340 0.002 0.000 0.208 67 L C 2.664 179.572 176.870 0.064 0.000 1.095 67 L CA 1.194 56.066 54.840 0.054 0.000 0.770 67 L CB -1.020 41.051 42.059 0.021 0.000 0.914 67 L HN 0.307 nan 8.230 nan 0.000 0.439 68 G N -0.248 108.596 108.800 0.073 0.000 2.418 68 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 68 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 68 G C 1.454 176.423 174.900 0.115 0.000 1.158 68 G CA 0.379 45.523 45.100 0.073 0.000 0.771 68 G HN 0.267 nan 8.290 nan 0.000 0.545 69 E N 0.732 121.034 120.200 0.169 0.000 2.208 69 E HA -0.074 4.277 4.350 0.002 0.000 0.193 69 E C 1.999 178.803 176.600 0.340 0.000 0.988 69 E CA 0.640 57.194 56.400 0.256 0.000 0.828 69 E CB -0.299 29.535 29.700 0.225 0.000 0.763 69 E HN 0.530 nan 8.360 nan 0.000 0.478 70 D N 0.757 121.269 120.400 0.185 0.000 2.117 70 D HA -0.190 4.451 4.640 0.002 0.000 0.198 70 D C 1.900 178.137 176.300 -0.105 0.000 0.982 70 D CA 1.021 54.875 54.000 -0.243 0.000 0.828 70 D CB 0.348 40.916 40.800 -0.387 0.000 0.967 70 D HN 0.022 nan 8.370 nan 0.000 0.464 71 Q N -0.243 119.542 119.800 -0.024 0.000 2.124 71 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 71 Q C 2.048 178.012 176.000 -0.060 0.000 0.977 71 Q CA 1.404 57.189 55.803 -0.030 0.000 0.850 71 Q CB -0.880 27.859 28.738 0.002 0.000 0.901 71 Q HN 0.472 nan 8.270 nan 0.000 0.429 72 Y N -0.485 119.749 120.300 -0.110 0.000 2.114 72 Y HA -0.256 4.296 4.550 0.002 0.000 0.282 72 Y C 1.570 177.363 175.900 -0.178 0.000 1.165 72 Y CA 1.623 59.609 58.100 -0.190 0.000 1.148 72 Y CB -0.274 38.115 38.460 -0.118 0.000 0.972 72 Y HN 0.213 nan 8.280 nan 0.000 0.504 73 L N -0.429 120.786 121.223 -0.014 0.000 2.093 73 L HA -0.164 4.177 4.340 0.002 0.000 0.208 73 L C 2.374 179.163 176.870 -0.136 0.000 1.085 73 L CA 1.364 56.161 54.840 -0.072 0.000 0.755 73 L CB -1.661 40.409 42.059 0.019 0.000 0.904 73 L HN 0.433 nan 8.230 nan 0.000 0.435 74 L N -0.170 120.985 121.223 -0.112 0.000 2.046 74 L HA -0.193 4.148 4.340 0.002 0.000 0.208 74 L C 2.403 179.261 176.870 -0.020 0.000 1.077 74 L CA 1.681 56.500 54.840 -0.035 0.000 0.747 74 L CB -0.523 41.523 42.059 -0.022 0.000 0.896 74 L HN 0.315 nan 8.230 nan 0.000 0.432 75 E N -1.014 119.102 120.200 -0.140 0.000 2.110 75 E HA -0.194 4.157 4.350 0.002 0.000 0.193 75 E C 2.218 178.756 176.600 -0.104 0.000 0.988 75 E CA 0.833 57.162 56.400 -0.118 0.000 0.804 75 E CB -0.095 29.426 29.700 -0.299 0.000 0.745 75 E HN 0.405 nan 8.360 nan 0.000 0.458 76 R N 0.949 121.269 120.500 -0.301 0.000 2.081 76 R HA -0.120 4.221 4.340 0.002 0.000 0.235 76 R C 2.255 178.576 176.300 0.035 0.000 1.131 76 R CA 0.982 56.974 56.100 -0.180 0.000 0.960 76 R CB -0.368 29.747 30.300 -0.309 0.000 0.856 76 R HN 0.117 nan 8.270 nan 0.000 0.436 77 K N 1.424 121.864 120.400 0.067 0.000 2.057 77 K HA -0.155 4.166 4.320 0.002 0.000 0.207 77 K C 1.914 178.755 176.600 0.401 0.000 1.049 77 K CA 1.486 57.901 56.287 0.214 0.000 0.931 77 K CB 0.087 32.652 32.500 0.108 0.000 0.714 77 K HN 0.029 nan 8.250 nan 0.000 0.440 78 K N 0.081 120.704 120.400 0.370 0.000 2.057 78 K HA -0.091 4.230 4.320 0.002 0.000 0.206 78 K C 2.010 178.761 176.600 0.252 0.000 1.050 78 K CA 1.307 57.799 56.287 0.342 0.000 0.935 78 K CB -0.006 32.575 32.500 0.134 0.000 0.715 78 K HN -0.029 nan 8.250 nan 0.000 0.439 79 V N 1.680 121.716 119.914 0.204 0.000 2.295 79 V HA -0.277 3.844 4.120 0.002 0.000 0.246 79 V C 2.162 178.360 176.094 0.173 0.000 1.049 79 V CA 1.752 64.153 62.300 0.167 0.000 1.024 79 V CB -0.431 31.496 31.823 0.172 0.000 0.648 79 V HN 0.359 nan 8.190 nan 0.000 0.447 80 Q N -1.537 118.394 119.800 0.220 0.000 2.167 80 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 80 Q C 2.160 178.287 176.000 0.212 0.000 0.970 80 Q CA 1.828 57.783 55.803 0.254 0.000 0.855 80 Q CB -0.250 28.687 28.738 0.331 0.000 0.911 80 Q HN 0.765 nan 8.270 nan 0.000 0.438 81 Y N 1.784 122.076 120.300 -0.014 0.000 2.242 81 Y HA -0.192 4.359 4.550 0.002 0.000 0.291 81 Y C 1.988 177.862 175.900 -0.044 0.000 1.137 81 Y CA 1.233 59.134 58.100 -0.330 0.000 1.181 81 Y CB 0.192 38.572 38.460 -0.134 0.000 0.989 81 Y HN 0.025 nan 8.280 nan 0.000 0.527 82 E N 0.227 120.434 120.200 0.012 0.000 2.051 82 E HA -0.188 4.164 4.350 0.002 0.000 0.192 82 E C 2.036 178.589 176.600 -0.078 0.000 0.991 82 E CA 1.311 57.674 56.400 -0.062 0.000 0.799 82 E CB -0.162 29.549 29.700 0.018 0.000 0.748 82 E HN 0.530 nan 8.360 nan 0.000 0.449 83 E N 0.197 120.400 120.200 0.005 0.000 2.106 83 E HA -0.164 4.187 4.350 0.002 0.000 0.192 83 E C 1.979 178.586 176.600 0.012 0.000 0.984 83 E CA 0.593 57.009 56.400 0.026 0.000 0.806 83 E CB -0.484 29.268 29.700 0.086 0.000 0.750 83 E HN 0.381 nan 8.360 nan 0.000 0.458 84 Y N 1.903 122.128 120.300 -0.125 0.000 2.224 84 Y HA -0.185 4.365 4.550 0.002 0.000 0.289 84 Y C 1.947 177.753 175.900 -0.158 0.000 1.146 84 Y CA 1.701 59.727 58.100 -0.124 0.000 1.182 84 Y CB -0.009 38.315 38.460 -0.228 0.000 0.983 84 Y HN -0.102 nan 8.280 nan 0.000 0.524 85 K N 0.362 120.429 120.400 -0.554 0.000 2.057 85 K HA -0.127 4.194 4.320 0.002 0.000 0.206 85 K C 2.064 178.505 176.600 -0.264 0.000 1.050 85 K CA 1.759 57.721 56.287 -0.542 0.000 0.935 85 K CB -0.094 32.134 32.500 -0.453 0.000 0.715 85 K HN 0.258 nan 8.250 nan 0.000 0.439 86 K N 0.516 120.811 120.400 -0.175 0.000 2.057 86 K HA -0.149 4.172 4.320 0.002 0.000 0.207 86 K C 2.022 178.575 176.600 -0.078 0.000 1.049 86 K CA 1.061 57.293 56.287 -0.091 0.000 0.931 86 K CB -0.199 32.269 32.500 -0.054 0.000 0.714 86 K HN -0.001 nan 8.250 nan 0.000 0.440 87 L N 0.480 121.652 121.223 -0.086 0.000 2.046 87 L HA -0.195 4.146 4.340 0.002 0.000 0.208 87 L C 2.178 179.011 176.870 -0.061 0.000 1.077 87 L CA 1.622 56.437 54.840 -0.042 0.000 0.747 87 L CB -0.658 41.408 42.059 0.012 0.000 0.896 87 L HN 0.177 nan 8.230 nan 0.000 0.432 88 Y N 0.401 120.516 120.300 -0.308 0.000 2.165 88 Y HA -0.306 4.245 4.550 0.002 0.000 0.286 88 Y C 2.694 178.560 175.900 -0.056 0.000 1.155 88 Y CA 2.424 60.376 58.100 -0.246 0.000 1.164 88 Y CB -0.171 37.974 38.460 -0.524 0.000 0.978 88 Y HN 0.251 nan 8.280 nan 0.000 0.513 89 K N 0.528 120.887 120.400 -0.068 0.000 2.057 89 K HA -0.252 4.069 4.320 0.002 0.000 0.207 89 K C 2.342 178.870 176.600 -0.119 0.000 1.049 89 K CA 1.823 58.058 56.287 -0.085 0.000 0.931 89 K CB -0.250 32.236 32.500 -0.024 0.000 0.714 89 K HN 0.290 nan 8.250 nan 0.000 0.440 90 K N -0.301 120.055 120.400 -0.074 0.000 2.057 90 K HA -0.230 4.091 4.320 0.002 0.000 0.207 90 K C 2.158 178.720 176.600 -0.064 0.000 1.049 90 K CA 1.586 57.840 56.287 -0.054 0.000 0.931 90 K CB -0.326 32.163 32.500 -0.018 0.000 0.714 90 K HN 0.234 nan 8.250 nan 0.000 0.440 91 Y N 1.543 121.723 120.300 -0.200 0.000 2.207 91 Y HA -0.219 4.331 4.550 0.002 0.000 0.287 91 Y C 1.646 177.398 175.900 -0.247 0.000 1.156 91 Y CA 1.606 59.581 58.100 -0.208 0.000 1.182 91 Y CB 0.126 38.441 38.460 -0.241 0.000 0.979 91 Y HN -0.040 nan 8.280 nan 0.000 0.521 92 K N 0.664 120.821 120.400 -0.404 0.000 2.062 92 K HA -0.125 4.196 4.320 0.002 0.000 0.205 92 K C 1.924 178.348 176.600 -0.294 0.000 1.051 92 K CA 1.633 57.665 56.287 -0.425 0.000 0.941 92 K CB -0.412 31.886 32.500 -0.337 0.000 0.719 92 K HN 0.550 nan 8.250 nan 0.000 0.440 93 E N 0.853 120.929 120.200 -0.206 0.000 2.118 93 E HA -0.198 4.153 4.350 0.002 0.000 0.195 93 E C 1.811 178.318 176.600 -0.155 0.000 0.992 93 E CA 1.242 57.557 56.400 -0.142 0.000 0.804 93 E CB 0.016 29.657 29.700 -0.098 0.000 0.741 93 E HN 0.395 nan 8.360 nan 0.000 0.458 94 E N 0.106 120.187 120.200 -0.198 0.000 2.230 94 E HA -0.018 4.333 4.350 0.002 0.000 0.192 94 E C -0.081 176.372 176.600 -0.244 0.000 0.987 94 E CA 0.398 56.688 56.400 -0.183 0.000 0.841 94 E CB 0.282 29.896 29.700 -0.144 0.000 0.783 94 E HN 0.104 nan 8.360 nan 0.000 0.481 95 N N 0.369 118.829 118.700 -0.400 0.000 2.844 95 N HA 0.127 4.868 4.740 0.002 0.000 0.268 95 N C -2.337 172.987 175.510 -0.311 0.000 1.574 95 N CA -1.055 51.756 53.050 -0.398 0.000 0.838 95 N CB 1.366 39.453 38.487 -0.667 0.000 1.177 95 N HN -0.083 nan 8.380 nan 0.000 0.495 96 P HA -0.199 nan 4.420 nan 0.000 0.216 96 P C 1.482 178.726 177.300 -0.094 0.000 1.150 96 P CA 1.423 64.445 63.100 -0.131 0.000 0.843 96 P CB 0.183 31.827 31.700 -0.092 0.000 0.787 97 T N -4.688 109.816 114.554 -0.083 0.000 3.085 97 T HA 0.023 4.374 4.350 0.002 0.000 0.263 97 T C 1.037 175.718 174.700 -0.032 0.000 1.127 97 T CA 0.015 62.087 62.100 -0.046 0.000 1.103 97 T CB -0.908 67.940 68.868 -0.033 0.000 0.921 97 T HN -0.032 nan 8.240 nan 0.000 0.510 98 S N 1.090 116.750 115.700 -0.067 0.000 2.546 98 S HA 0.133 4.605 4.470 0.002 0.000 0.290 98 S C 0.660 175.292 174.600 0.052 0.000 1.290 98 S CA -0.305 57.889 58.200 -0.009 0.000 1.069 98 S CB 0.243 63.394 63.200 -0.082 0.000 0.846 98 S HN 0.558 nan 8.310 nan 0.000 0.495 99 K N 3.340 123.796 120.400 0.094 0.000 2.440 99 K HA 0.207 4.528 4.320 0.002 0.000 0.206 99 K C -0.511 176.182 176.600 0.155 0.000 1.025 99 K CA -0.220 56.130 56.287 0.105 0.000 1.135 99 K CB 0.660 33.206 32.500 0.075 0.000 0.856 99 K HN 0.420 nan 8.250 nan 0.000 0.502 100 V N 2.638 122.685 119.914 0.223 0.000 2.637 100 V HA 0.050 4.172 4.120 0.002 0.000 0.296 100 V C 0.411 176.712 176.094 0.344 0.000 1.046 100 V CA -0.247 62.212 62.300 0.264 0.000 1.066 100 V CB 0.638 32.646 31.823 0.309 0.000 0.968 100 V HN 0.112 nan 8.190 nan 0.000 0.483 101 K N 4.299 124.839 120.400 0.234 0.000 2.130 101 K HA 0.456 4.777 4.320 0.002 0.000 0.268 101 K C -0.252 176.337 176.600 -0.018 0.000 0.983 101 K CA -0.689 55.686 56.287 0.147 0.000 0.893 101 K CB 1.649 34.197 32.500 0.079 0.000 1.066 101 K HN 0.722 nan 8.250 nan 0.000 0.450 102 M N 2.576 121.889 119.600 -0.479 0.000 2.239 102 M HA 0.030 4.511 4.480 0.002 0.000 0.348 102 M C -0.047 176.190 176.300 -0.106 0.000 1.239 102 M CA 0.433 55.266 55.300 -0.779 0.000 1.114 102 M CB 0.436 32.243 32.600 -1.321 0.000 1.641 102 M HN 0.289 nan 8.290 nan 0.000 0.453 103 K N 2.671 123.183 120.400 0.188 0.000 2.258 103 K HA 0.194 4.515 4.320 0.002 0.000 0.264 103 K C 0.284 177.072 176.600 0.313 0.000 1.007 103 K CA -0.184 56.231 56.287 0.213 0.000 0.941 103 K CB 0.501 33.111 32.500 0.182 0.000 0.966 103 K HN 0.737 nan 8.250 nan 0.000 0.480 104 T N -1.461 113.196 114.554 0.171 0.000 2.816 104 T HA 0.073 4.424 4.350 0.002 0.000 0.282 104 T C 0.992 175.639 174.700 -0.088 0.000 0.993 104 T CA -0.597 61.585 62.100 0.138 0.000 0.994 104 T CB 0.335 69.236 68.868 0.054 0.000 1.025 104 T HN 0.515 nan 8.240 nan 0.000 0.529 105 F N 0.749 120.363 119.950 -0.560 0.000 2.216 105 F HA -0.037 4.491 4.527 0.002 0.000 0.300 105 F C 1.755 177.320 175.800 -0.392 0.000 1.085 105 F CA 1.487 58.883 58.000 -1.008 0.000 1.326 105 F CB -0.307 38.224 39.000 -0.782 0.000 1.027 105 F HN 0.573 nan 8.300 nan 0.000 0.497 106 D N -0.548 119.715 120.400 -0.228 0.000 2.348 106 D HA -0.073 4.568 4.640 0.002 0.000 0.211 106 D C 1.846 178.031 176.300 -0.192 0.000 0.998 106 D CA 0.573 54.439 54.000 -0.223 0.000 0.873 106 D CB -0.022 40.743 40.800 -0.058 0.000 0.925 106 D HN 0.513 nan 8.370 nan 0.000 0.524 107 Q N -0.528 119.189 119.800 -0.140 0.000 2.339 107 Q HA -0.017 4.324 4.340 0.002 0.000 0.205 107 Q C 0.388 176.320 176.000 -0.113 0.000 0.925 107 Q CA -0.043 55.705 55.803 -0.092 0.000 0.898 107 Q CB 0.354 29.076 28.738 -0.026 0.000 1.013 107 Q HN 0.252 nan 8.270 nan 0.000 0.504 108 Y N 2.067 122.182 120.300 -0.309 0.000 2.480 108 Y HA 0.031 4.582 4.550 0.002 0.000 0.338 108 Y C 0.049 175.737 175.900 -0.352 0.000 1.220 108 Y CA 0.170 58.067 58.100 -0.337 0.000 1.430 108 Y CB 0.664 38.912 38.460 -0.354 0.000 1.311 108 Y HN -0.104 nan 8.280 nan 0.000 0.575 109 T N 3.949 117.952 114.554 -0.919 0.000 2.906 109 T HA 0.497 4.848 4.350 0.002 0.000 0.295 109 T C -0.419 173.702 174.700 -0.965 0.000 1.061 109 T CA -0.993 60.686 62.100 -0.703 0.000 1.000 109 T CB 1.042 69.655 68.868 -0.425 0.000 1.103 109 T HN 0.637 nan 8.240 nan 0.000 0.486 110 I N 2.176 122.442 120.570 -0.506 0.000 2.906 110 I HA -0.057 4.114 4.170 0.002 0.000 0.301 110 I C 1.389 177.330 176.117 -0.293 0.000 1.221 110 I CA 0.569 61.685 61.300 -0.305 0.000 1.435 110 I CB 0.430 38.348 38.000 -0.137 0.000 1.345 110 I HN 0.843 nan 8.210 nan 0.000 0.558 111 E N 3.289 123.378 120.200 -0.186 0.000 2.389 111 E HA 0.036 4.387 4.350 0.002 0.000 0.199 111 E C -0.622 175.963 176.600 -0.026 0.000 0.978 111 E CA 0.238 56.576 56.400 -0.104 0.000 0.912 111 E CB 0.474 30.168 29.700 -0.010 0.000 0.907 111 E HN 0.579 nan 8.360 nan 0.000 0.494 112 D N 0.940 121.343 120.400 0.005 0.000 2.425 112 D HA 0.412 5.054 4.640 0.002 0.000 0.240 112 D C -1.081 175.229 176.300 0.018 0.000 1.080 112 D CA -0.388 53.625 54.000 0.021 0.000 0.836 112 D CB 2.075 42.902 40.800 0.045 0.000 1.125 112 D HN -0.087 nan 8.370 nan 0.000 0.525 113 L N 1.561 122.795 121.223 0.019 0.000 2.466 113 L HA 0.591 4.932 4.340 0.002 0.000 0.258 113 L C -0.686 176.210 176.870 0.044 0.000 0.973 113 L CA -0.324 54.542 54.840 0.044 0.000 0.826 113 L CB 2.324 44.412 42.059 0.049 0.000 1.372 113 L HN 0.434 nan 8.230 nan 0.000 0.409 114 T N 0.597 115.190 114.554 0.065 0.000 2.940 114 T HA 0.359 4.711 4.350 0.002 0.000 0.288 114 T C 1.002 175.753 174.700 0.086 0.000 1.033 114 T CA -0.843 61.291 62.100 0.056 0.000 1.033 114 T CB 1.213 70.112 68.868 0.051 0.000 1.079 114 T HN 0.536 nan 8.240 nan 0.000 0.496 115 M N 0.408 120.050 119.600 0.070 0.000 2.279 115 M HA 0.023 4.504 4.480 0.002 0.000 0.264 115 M C 2.227 178.603 176.300 0.126 0.000 1.062 115 M CA 1.281 56.645 55.300 0.107 0.000 1.099 115 M CB -1.337 31.297 32.600 0.056 0.000 1.394 115 M HN 0.806 nan 8.290 nan 0.000 0.426 116 R N 0.377 120.923 120.500 0.077 0.000 2.092 116 R HA -0.125 4.216 4.340 0.002 0.000 0.231 116 R C 1.986 178.305 176.300 0.031 0.000 1.119 116 R CA 1.377 57.508 56.100 0.051 0.000 0.970 116 R CB 0.087 30.409 30.300 0.037 0.000 0.864 116 R HN 0.443 nan 8.270 nan 0.000 0.440 117 E N -0.765 119.463 120.200 0.047 0.000 2.031 117 E HA -0.263 4.088 4.350 0.002 0.000 0.193 117 E C 1.719 178.319 176.600 -0.001 0.000 0.994 117 E CA 1.531 57.936 56.400 0.008 0.000 0.800 117 E CB -0.305 29.454 29.700 0.099 0.000 0.752 117 E HN 0.367 nan 8.360 nan 0.000 0.447 118 Y N 2.176 122.467 120.300 -0.014 0.000 2.114 118 Y HA -0.300 4.251 4.550 0.002 0.000 0.282 118 Y C 1.678 177.553 175.900 -0.042 0.000 1.165 118 Y CA 2.248 60.336 58.100 -0.020 0.000 1.148 118 Y CB -0.344 38.112 38.460 -0.005 0.000 0.972 118 Y HN 0.028 nan 8.280 nan 0.000 0.504 119 N N -0.392 118.307 118.700 -0.001 0.000 2.188 119 N HA -0.161 4.580 4.740 0.002 0.000 0.184 119 N C 1.679 177.094 175.510 -0.158 0.000 1.018 119 N CA 1.223 54.229 53.050 -0.072 0.000 0.858 119 N CB -0.168 38.350 38.487 0.051 0.000 0.989 119 N HN 0.489 nan 8.380 nan 0.000 0.426 120 E N 0.701 120.818 120.200 -0.139 0.000 2.072 120 E HA -0.059 4.292 4.350 0.002 0.000 0.190 120 E C 1.921 178.388 176.600 -0.223 0.000 0.982 120 E CA 0.547 56.850 56.400 -0.161 0.000 0.803 120 E CB 0.090 29.698 29.700 -0.153 0.000 0.755 120 E HN 0.280 nan 8.360 nan 0.000 0.453 121 L N 0.376 121.437 121.223 -0.269 0.000 1.994 121 L HA -0.203 4.139 4.340 0.002 0.000 0.208 121 L C 2.544 179.207 176.870 -0.345 0.000 1.071 121 L CA 1.385 56.054 54.840 -0.285 0.000 0.745 121 L CB -0.557 41.363 42.059 -0.233 0.000 0.892 121 L HN 0.181 nan 8.230 nan 0.000 0.431 122 T N -1.057 113.228 114.554 -0.448 0.000 2.720 122 T HA -0.179 4.172 4.350 0.002 0.000 0.268 122 T C 1.790 176.324 174.700 -0.278 0.000 1.037 122 T CA 1.248 63.084 62.100 -0.440 0.000 1.144 122 T CB -0.134 68.385 68.868 -0.580 0.000 0.864 122 T HN 0.251 nan 8.240 nan 0.000 0.444 123 E N 0.683 120.751 120.200 -0.220 0.000 2.152 123 E HA 0.001 4.352 4.350 0.002 0.000 0.192 123 E C 2.472 178.987 176.600 -0.141 0.000 0.983 123 E CA 0.436 56.747 56.400 -0.147 0.000 0.818 123 E CB -0.419 29.217 29.700 -0.108 0.000 0.758 123 E HN 0.376 nan 8.360 nan 0.000 0.467 124 S N 0.457 116.057 115.700 -0.166 0.000 2.355 124 S HA -0.066 4.405 4.470 0.002 0.000 0.222 124 S C 2.075 176.585 174.600 -0.150 0.000 1.031 124 S CA 0.698 58.813 58.200 -0.142 0.000 0.993 124 S CB -0.146 62.964 63.200 -0.149 0.000 0.859 124 S HN 0.160 nan 8.310 nan 0.000 0.453 125 L N 1.060 122.152 121.223 -0.218 0.000 2.042 125 L HA -0.125 4.216 4.340 0.002 0.000 0.210 125 L C 2.719 179.491 176.870 -0.163 0.000 1.076 125 L CA 1.696 56.396 54.840 -0.233 0.000 0.749 125 L CB -0.524 41.305 42.059 -0.383 0.000 0.893 125 L HN 0.343 nan 8.230 nan 0.000 0.432 126 K N -0.288 120.021 120.400 -0.152 0.000 2.032 126 K HA -0.222 4.099 4.320 0.002 0.000 0.209 126 K C 2.436 178.995 176.600 -0.068 0.000 1.048 126 K CA 1.770 57.996 56.287 -0.101 0.000 0.927 126 K CB -0.122 32.320 32.500 -0.097 0.000 0.712 126 K HN 0.102 nan 8.250 nan 0.000 0.441 127 S N -0.292 115.366 115.700 -0.070 0.000 2.382 127 S HA -0.113 4.358 4.470 0.002 0.000 0.228 127 S C 1.924 176.506 174.600 -0.030 0.000 1.027 127 S CA 1.205 59.378 58.200 -0.045 0.000 0.991 127 S CB -0.286 62.885 63.200 -0.049 0.000 0.823 127 S HN 0.456 nan 8.310 nan 0.000 0.469 128 A N 0.769 123.562 122.820 -0.045 0.000 1.902 128 A HA 0.014 4.335 4.320 0.002 0.000 0.217 128 A C 2.341 179.927 177.584 0.004 0.000 1.181 128 A CA 1.736 53.758 52.037 -0.026 0.000 0.623 128 A CB -1.028 17.940 19.000 -0.053 0.000 0.818 128 A HN 0.447 nan 8.150 nan 0.000 0.443 129 V N 0.437 120.340 119.914 -0.019 0.000 2.295 129 V HA -0.282 3.839 4.120 0.002 0.000 0.246 129 V C 2.557 178.699 176.094 0.080 0.000 1.049 129 V CA 2.393 64.707 62.300 0.023 0.000 1.024 129 V CB -0.681 31.132 31.823 -0.017 0.000 0.648 129 V HN 0.732 nan 8.190 nan 0.000 0.447 130 K N 0.002 120.422 120.400 0.032 0.000 2.074 130 K HA -0.282 4.040 4.320 0.002 0.000 0.209 130 K C 1.786 178.408 176.600 0.035 0.000 1.048 130 K CA 2.258 58.562 56.287 0.028 0.000 0.926 130 K CB -0.290 32.212 32.500 0.004 0.000 0.713 130 K HN 0.442 nan 8.250 nan 0.000 0.444 131 D N -0.076 120.349 120.400 0.042 0.000 2.144 131 D HA -0.154 4.487 4.640 0.002 0.000 0.199 131 D C 1.582 177.922 176.300 0.066 0.000 0.984 131 D CA 0.868 54.892 54.000 0.040 0.000 0.834 131 D CB -0.273 40.550 40.800 0.040 0.000 0.955 131 D HN 0.253 nan 8.370 nan 0.000 0.465 132 F N 1.738 121.652 119.950 -0.060 0.000 2.146 132 F HA -0.106 4.423 4.527 0.002 0.000 0.298 132 F C 2.076 177.816 175.800 -0.099 0.000 1.096 132 F CA 1.330 59.277 58.000 -0.089 0.000 1.275 132 F CB -0.034 38.893 39.000 -0.122 0.000 1.008 132 F HN -0.112 nan 8.300 nan 0.000 0.480 133 E N 0.101 120.283 120.200 -0.031 0.000 2.153 133 E HA -0.244 4.107 4.350 0.002 0.000 0.194 133 E C 2.141 178.660 176.600 -0.135 0.000 0.988 133 E CA 1.240 57.567 56.400 -0.121 0.000 0.811 133 E CB -0.167 29.538 29.700 0.008 0.000 0.746 133 E HN 0.402 nan 8.360 nan 0.000 0.466 134 K N 0.783 121.134 120.400 -0.083 0.000 2.062 134 K HA -0.160 4.161 4.320 0.002 0.000 0.205 134 K C 1.371 177.917 176.600 -0.091 0.000 1.051 134 K CA 1.468 57.717 56.287 -0.063 0.000 0.941 134 K CB 0.171 32.652 32.500 -0.031 0.000 0.719 134 K HN -0.033 nan 8.250 nan 0.000 0.440 135 D N 0.564 120.887 120.400 -0.129 0.000 2.144 135 D HA -0.147 4.494 4.640 0.002 0.000 0.199 135 D C 1.964 178.167 176.300 -0.162 0.000 0.984 135 D CA 0.917 54.839 54.000 -0.130 0.000 0.834 135 D CB -0.191 40.533 40.800 -0.127 0.000 0.955 135 D HN 0.031 nan 8.370 nan 0.000 0.465 136 V N 0.855 120.589 119.914 -0.299 0.000 2.295 136 V HA -0.240 3.882 4.120 0.002 0.000 0.246 136 V C 2.463 178.551 176.094 -0.010 0.000 1.049 136 V CA 1.791 63.979 62.300 -0.186 0.000 1.024 136 V CB -0.370 31.187 31.823 -0.444 0.000 0.648 136 V HN 0.100 nan 8.190 nan 0.000 0.447 137 E N 0.235 120.410 120.200 -0.043 0.000 2.118 137 E HA -0.202 4.149 4.350 0.002 0.000 0.195 137 E C 1.868 178.474 176.600 0.009 0.000 0.992 137 E CA 1.603 58.006 56.400 0.005 0.000 0.804 137 E CB -0.329 29.366 29.700 -0.007 0.000 0.741 137 E HN 0.648 nan 8.360 nan 0.000 0.458 138 I N -0.231 120.328 120.570 -0.017 0.000 2.286 138 I HA -0.179 3.992 4.170 0.002 0.000 0.245 138 I C 2.171 178.276 176.117 -0.021 0.000 1.104 138 I CA 0.689 61.978 61.300 -0.020 0.000 1.397 138 I CB -0.171 37.810 38.000 -0.032 0.000 1.072 138 I HN 0.121 nan 8.210 nan 0.000 0.417 139 I N 0.720 121.277 120.570 -0.022 0.000 2.286 139 I HA -0.277 3.894 4.170 0.002 0.000 0.248 139 I C 2.225 178.354 176.117 0.019 0.000 1.115 139 I CA 1.589 62.871 61.300 -0.030 0.000 1.392 139 I CB -0.280 37.630 38.000 -0.150 0.000 1.065 139 I HN 0.241 nan 8.210 nan 0.000 0.418 140 E N 0.299 120.537 120.200 0.064 0.000 2.358 140 E HA -0.108 4.243 4.350 0.002 0.000 0.195 140 E C 1.568 178.226 176.600 0.097 0.000 1.010 140 E CA 0.385 56.851 56.400 0.111 0.000 0.856 140 E CB -0.018 29.791 29.700 0.181 0.000 0.795 140 E HN 0.448 nan 8.360 nan 0.000 0.504 141 N N 0.848 119.582 118.700 0.056 0.000 2.409 141 N HA -0.128 4.613 4.740 0.002 0.000 0.179 141 N C 1.676 177.158 175.510 -0.047 0.000 1.032 141 N CA 0.715 53.816 53.050 0.085 0.000 0.898 141 N CB 0.121 38.640 38.487 0.052 0.000 0.971 141 N HN 0.266 nan 8.380 nan 0.000 0.441 142 Q N -0.109 119.587 119.800 -0.172 0.000 2.089 142 Q HA -0.019 4.322 4.340 0.002 0.000 0.195 142 Q C -0.160 175.430 176.000 -0.684 0.000 0.963 142 Q CA 0.865 56.430 55.803 -0.396 0.000 0.834 142 Q CB 0.269 28.788 28.738 -0.364 0.000 0.906 142 Q HN 0.336 nan 8.270 nan 0.000 0.452 143 H N 0.720 119.607 119.070 -0.305 0.000 2.690 143 H HA 0.131 4.688 4.556 0.002 0.000 0.280 143 H C 0.062 175.266 175.328 -0.207 0.000 1.138 143 H CA -0.415 55.462 56.048 -0.285 0.000 1.241 143 H CB 0.937 30.580 29.762 -0.199 0.000 1.394 143 H HN 0.381 nan 8.280 nan 0.000 0.489 144 H N 1.693 120.790 119.070 0.045 0.000 2.489 144 H HA -0.110 4.447 4.556 0.002 0.000 0.293 144 H C 1.174 176.513 175.328 0.018 0.000 1.066 144 H CA 0.978 57.045 56.048 0.031 0.000 1.305 144 H CB 0.160 29.934 29.762 0.019 0.000 1.386 144 H HN 0.663 nan 8.280 nan 0.000 0.551 145 D N 0.438 120.898 120.400 0.099 0.000 2.371 145 D HA -0.077 4.564 4.640 0.002 0.000 0.221 145 D C 1.655 177.932 176.300 -0.039 0.000 0.986 145 D CA 0.212 54.224 54.000 0.020 0.000 0.899 145 D CB -0.426 40.380 40.800 0.011 0.000 0.902 145 D HN 0.344 nan 8.370 nan 0.000 0.530 146 L N -1.263 119.970 121.223 0.018 0.000 2.590 146 L HA 0.159 4.501 4.340 0.002 0.000 0.227 146 L C 0.908 177.869 176.870 0.151 0.000 1.099 146 L CA -0.469 54.396 54.840 0.042 0.000 0.872 146 L CB 0.021 42.117 42.059 0.060 0.000 1.088 146 L HN -0.187 nan 8.230 nan 0.000 0.479 147 K N 2.613 123.083 120.400 0.116 0.000 2.451 147 K HA 0.101 4.422 4.320 0.002 0.000 0.280 147 K C -2.238 174.406 176.600 0.072 0.000 1.020 147 K CA -1.590 54.775 56.287 0.130 0.000 1.008 147 K CB 0.319 32.897 32.500 0.129 0.000 0.917 147 K HN -0.185 nan 8.250 nan 0.000 0.478 148 P HA -0.008 nan 4.420 nan 0.000 0.268 148 P C -0.517 176.857 177.300 0.122 0.000 1.205 148 P CA -0.009 63.146 63.100 0.091 0.000 0.771 148 P CB 0.318 32.030 31.700 0.020 0.000 0.858 149 F N 1.030 121.046 119.950 0.110 0.000 2.444 149 F HA 0.106 4.634 4.527 0.002 0.000 0.331 149 F C 1.890 177.721 175.800 0.052 0.000 1.167 149 F CA 0.032 58.077 58.000 0.075 0.000 1.262 149 F CB -0.282 38.761 39.000 0.072 0.000 1.196 149 F HN 0.264 nan 8.300 nan 0.000 0.583 150 T N -1.548 113.158 114.554 0.253 0.000 2.766 150 T HA 0.050 4.401 4.350 0.002 0.000 0.295 150 T C 0.923 175.684 174.700 0.101 0.000 1.024 150 T CA -0.686 61.490 62.100 0.127 0.000 1.018 150 T CB 0.576 69.489 68.868 0.074 0.000 1.002 150 T HN 0.483 nan 8.240 nan 0.000 0.532 151 D N -0.049 120.388 120.400 0.062 0.000 2.149 151 D HA -0.131 4.510 4.640 0.002 0.000 0.198 151 D C 1.843 178.147 176.300 0.006 0.000 0.990 151 D CA 1.413 55.438 54.000 0.042 0.000 0.839 151 D CB -0.119 40.698 40.800 0.029 0.000 0.948 151 D HN 0.846 nan 8.370 nan 0.000 0.460 152 E N -0.183 120.010 120.200 -0.012 0.000 2.047 152 E HA -0.131 4.220 4.350 0.002 0.000 0.191 152 E C 2.080 178.613 176.600 -0.112 0.000 0.987 152 E CA 0.624 56.997 56.400 -0.045 0.000 0.799 152 E CB 0.118 29.797 29.700 -0.036 0.000 0.752 152 E HN 0.053 nan 8.360 nan 0.000 0.449 153 M N 0.631 120.131 119.600 -0.166 0.000 2.159 153 M HA -0.150 4.331 4.480 0.002 0.000 0.263 153 M C 2.177 178.109 176.300 -0.614 0.000 1.063 153 M CA 1.387 56.430 55.300 -0.430 0.000 1.110 153 M CB -0.877 31.421 32.600 -0.504 0.000 1.374 153 M HN 0.222 nan 8.290 nan 0.000 0.411 154 E N 0.509 120.548 120.200 -0.269 0.000 2.072 154 E HA -0.221 4.130 4.350 0.002 0.000 0.191 154 E C 1.936 178.504 176.600 -0.054 0.000 0.985 154 E CA 1.248 57.619 56.400 -0.048 0.000 0.801 154 E CB 0.014 29.809 29.700 0.159 0.000 0.750 154 E HN 0.565 nan 8.360 nan 0.000 0.452 155 E N 0.477 120.643 120.200 -0.057 0.000 2.077 155 E HA -0.216 4.135 4.350 0.002 0.000 0.193 155 E C 1.927 178.494 176.600 -0.056 0.000 0.989 155 E CA 1.121 57.501 56.400 -0.035 0.000 0.800 155 E CB 0.129 29.814 29.700 -0.026 0.000 0.746 155 E HN 0.153 nan 8.360 nan 0.000 0.452 156 K N -0.050 120.285 120.400 -0.108 0.000 2.057 156 K HA -0.076 4.246 4.320 0.002 0.000 0.206 156 K C 2.128 178.673 176.600 -0.092 0.000 1.050 156 K CA 0.983 57.209 56.287 -0.102 0.000 0.935 156 K CB -0.072 32.348 32.500 -0.133 0.000 0.715 156 K HN 0.107 nan 8.250 nan 0.000 0.439 157 A N 0.878 123.609 122.820 -0.147 0.000 1.898 157 A HA -0.130 4.191 4.320 0.002 0.000 0.216 157 A C 2.190 179.790 177.584 0.027 0.000 1.181 157 A CA 1.893 53.899 52.037 -0.052 0.000 0.620 157 A CB -0.933 18.055 19.000 -0.020 0.000 0.819 157 A HN 0.226 nan 8.150 nan 0.000 0.442 158 T N 0.403 114.975 114.554 0.029 0.000 2.759 158 T HA -0.042 4.309 4.350 0.002 0.000 0.269 158 T C 2.113 176.834 174.700 0.035 0.000 1.042 158 T CA 1.525 63.652 62.100 0.046 0.000 1.140 158 T CB -0.357 68.536 68.868 0.042 0.000 0.864 158 T HN 0.584 nan 8.240 nan 0.000 0.455 159 A N 1.615 124.445 122.820 0.017 0.000 1.929 159 A HA -0.022 4.299 4.320 0.002 0.000 0.216 159 A C 2.378 179.980 177.584 0.030 0.000 1.176 159 A CA 0.950 53.000 52.037 0.022 0.000 0.628 159 A CB -0.365 18.640 19.000 0.008 0.000 0.816 159 A HN 0.393 nan 8.150 nan 0.000 0.444 160 R N -0.664 119.851 120.500 0.025 0.000 2.081 160 R HA -0.068 4.273 4.340 0.002 0.000 0.235 160 R C 1.996 178.322 176.300 0.044 0.000 1.131 160 R CA 1.394 57.513 56.100 0.032 0.000 0.960 160 R CB -0.565 29.753 30.300 0.030 0.000 0.856 160 R HN 0.369 nan 8.270 nan 0.000 0.436 161 V N 1.648 121.592 119.914 0.050 0.000 2.307 161 V HA -0.227 3.894 4.120 0.002 0.000 0.245 161 V C 1.495 177.621 176.094 0.055 0.000 1.045 161 V CA 1.950 64.281 62.300 0.053 0.000 1.024 161 V CB -0.372 31.487 31.823 0.060 0.000 0.651 161 V HN 0.251 nan 8.190 nan 0.000 0.449 162 D N -0.389 120.049 120.400 0.064 0.000 2.144 162 D HA -0.159 4.482 4.640 0.002 0.000 0.200 162 D C 1.893 178.256 176.300 0.105 0.000 0.978 162 D CA 1.464 55.517 54.000 0.089 0.000 0.833 162 D CB -0.315 40.537 40.800 0.087 0.000 0.961 162 D HN 0.494 nan 8.370 nan 0.000 0.470 163 D N 0.206 120.655 120.400 0.082 0.000 2.097 163 D HA -0.105 4.536 4.640 0.002 0.000 0.195 163 D C 2.128 178.476 176.300 0.079 0.000 0.989 163 D CA 0.470 54.522 54.000 0.086 0.000 0.827 163 D CB -0.149 40.688 40.800 0.061 0.000 0.966 163 D HN 0.076 nan 8.370 nan 0.000 0.456 164 L N -0.078 121.177 121.223 0.053 0.000 2.046 164 L HA -0.151 4.191 4.340 0.002 0.000 0.208 164 L C 2.258 179.131 176.870 0.005 0.000 1.077 164 L CA 1.519 56.378 54.840 0.031 0.000 0.747 164 L CB -0.481 41.593 42.059 0.025 0.000 0.896 164 L HN 0.129 nan 8.230 nan 0.000 0.432 165 A N -0.245 122.575 122.820 0.000 0.000 1.972 165 A HA -0.218 4.104 4.320 0.002 0.000 0.219 165 A C 1.866 179.410 177.584 -0.067 0.000 1.169 165 A CA 1.717 53.692 52.037 -0.103 0.000 0.635 165 A CB -0.535 18.441 19.000 -0.041 0.000 0.810 165 A HN 0.532 nan 8.150 nan 0.000 0.446 166 N N -0.097 118.710 118.700 0.179 0.000 2.331 166 N HA -0.071 4.671 4.740 0.002 0.000 0.180 166 N C 1.510 177.188 175.510 0.281 0.000 1.019 166 N CA 1.050 54.331 53.050 0.385 0.000 0.881 166 N CB -0.190 38.521 38.487 0.373 0.000 0.972 166 N HN 0.571 nan 8.380 nan 0.000 0.435 167 K N 0.780 121.261 120.400 0.135 0.000 2.103 167 K HA 0.069 4.390 4.320 0.002 0.000 0.204 167 K C 2.015 178.638 176.600 0.039 0.000 1.052 167 K CA 0.933 57.277 56.287 0.095 0.000 0.945 167 K CB -0.001 32.530 32.500 0.053 0.000 0.722 167 K HN 0.067 nan 8.250 nan 0.000 0.443 168 A N 0.706 123.489 122.820 -0.062 0.000 1.930 168 A HA -0.161 4.161 4.320 0.002 0.000 0.217 168 A C 1.764 179.242 177.584 -0.176 0.000 1.175 168 A CA 1.222 53.151 52.037 -0.179 0.000 0.627 168 A CB -0.649 18.166 19.000 -0.309 0.000 0.815 168 A HN 0.235 nan 8.150 nan 0.000 0.443 169 Y N 0.670 120.961 120.300 -0.015 0.000 2.293 169 Y HA -0.114 4.437 4.550 0.002 0.000 0.291 169 Y C 2.962 178.854 175.900 -0.013 0.000 1.137 169 Y CA 0.991 59.043 58.100 -0.080 0.000 1.202 169 Y CB -0.600 37.824 38.460 -0.060 0.000 0.990 169 Y HN 0.275 nan 8.280 nan 0.000 0.537 170 S N -0.643 115.213 115.700 0.260 0.000 2.355 170 S HA -0.149 4.323 4.470 0.002 0.000 0.222 170 S C 2.311 176.951 174.600 0.066 0.000 1.031 170 S CA 1.308 59.640 58.200 0.219 0.000 0.993 170 S CB -0.661 62.631 63.200 0.154 0.000 0.859 170 S HN 0.213 nan 8.310 nan 0.000 0.453 171 V N 1.285 121.199 119.914 0.001 0.000 2.287 171 V HA -0.227 3.894 4.120 0.002 0.000 0.248 171 V C 2.059 178.061 176.094 -0.153 0.000 1.053 171 V CA 2.159 64.407 62.300 -0.086 0.000 1.027 171 V CB -0.892 30.753 31.823 -0.297 0.000 0.646 171 V HN 0.632 nan 8.190 nan 0.000 0.447 172 Y N 0.527 120.636 120.300 -0.318 0.000 2.128 172 Y HA -0.271 4.280 4.550 0.002 0.000 0.284 172 Y C 2.117 177.916 175.900 -0.169 0.000 1.154 172 Y CA 1.678 59.590 58.100 -0.314 0.000 1.149 172 Y CB -0.679 37.556 38.460 -0.375 0.000 0.976 172 Y HN 0.225 nan 8.280 nan 0.000 0.505 173 F N 0.422 120.077 119.950 -0.493 0.000 2.234 173 F HA -0.009 4.519 4.527 0.002 0.000 0.299 173 F C 2.596 178.128 175.800 -0.447 0.000 1.087 173 F CA 1.081 58.750 58.000 -0.553 0.000 1.340 173 F CB -1.132 37.710 39.000 -0.264 0.000 1.031 173 F HN 0.202 nan 8.300 nan 0.000 0.500 174 A N -1.834 120.857 122.820 -0.215 0.000 2.209 174 A HA 0.015 4.336 4.320 0.002 0.000 0.212 174 A C 1.264 178.404 177.584 -0.739 0.000 1.158 174 A CA 0.960 52.721 52.037 -0.459 0.000 0.742 174 A CB -0.868 17.857 19.000 -0.458 0.000 0.790 174 A HN 0.380 nan 8.150 nan 0.000 0.472 175 F N -3.340 116.541 119.950 -0.115 0.000 2.856 175 F HA 0.173 4.701 4.527 0.002 0.000 0.338 175 F C 1.572 177.375 175.800 0.006 0.000 1.100 175 F CA -0.027 57.977 58.000 0.008 0.000 1.150 175 F CB 0.701 39.785 39.000 0.141 0.000 1.101 175 F HN 0.019 nan 8.300 nan 0.000 0.548 176 V N 0.688 120.592 119.914 -0.017 0.000 2.913 176 V HA -0.136 3.985 4.120 0.002 0.000 0.260 176 V C 1.725 177.833 176.094 0.023 0.000 1.098 176 V CA 1.847 64.130 62.300 -0.029 0.000 1.121 176 V CB -0.286 31.361 31.823 -0.294 0.000 0.714 176 V HN 0.240 nan 8.190 nan 0.000 0.487 177 R N -0.085 120.422 120.500 0.012 0.000 2.362 177 R HA 0.176 4.517 4.340 0.002 0.000 0.227 177 R C 0.365 176.690 176.300 0.042 0.000 0.905 177 R CA 0.027 56.141 56.100 0.024 0.000 1.067 177 R CB 0.140 30.448 30.300 0.015 0.000 1.078 177 R HN 0.321 nan 8.270 nan 0.000 0.516 178 D N 1.113 121.566 120.400 0.088 0.000 2.422 178 D HA -0.021 4.620 4.640 0.002 0.000 0.227 178 D C 1.005 177.364 176.300 0.099 0.000 1.190 178 D CA 0.074 54.152 54.000 0.129 0.000 0.905 178 D CB 1.073 42.053 40.800 0.298 0.000 1.034 178 D HN 0.184 nan 8.370 nan 0.000 0.507 179 T N 1.311 115.888 114.554 0.039 0.000 2.714 179 T HA -0.364 3.987 4.350 0.002 0.000 0.268 179 T C 1.586 176.258 174.700 -0.046 0.000 1.036 179 T CA 1.804 63.907 62.100 0.005 0.000 1.148 179 T CB -0.249 68.616 68.868 -0.006 0.000 0.856 179 T HN 0.501 nan 8.240 nan 0.000 0.462 180 Q N 0.266 119.988 119.800 -0.130 0.000 2.167 180 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 180 Q C 1.473 177.205 176.000 -0.445 0.000 0.970 180 Q CA 1.224 56.824 55.803 -0.337 0.000 0.855 180 Q CB 0.017 28.434 28.738 -0.535 0.000 0.911 180 Q HN 0.773 nan 8.270 nan 0.000 0.438 181 H N -1.137 117.970 119.070 0.061 0.000 2.674 181 H HA 0.165 4.722 4.556 0.002 0.000 0.274 181 H C 0.956 176.352 175.328 0.113 0.000 1.121 181 H CA -0.038 56.028 56.048 0.030 0.000 1.132 181 H CB 0.517 30.277 29.762 -0.004 0.000 1.606 181 H HN 0.239 nan 8.280 nan 0.000 0.558 182 K N 1.211 121.715 120.400 0.173 0.000 2.020 182 K HA -0.153 4.168 4.320 0.002 0.000 0.212 182 K C 1.527 178.220 176.600 0.154 0.000 1.050 182 K CA 2.092 58.476 56.287 0.162 0.000 0.929 182 K CB 0.207 32.766 32.500 0.097 0.000 0.714 182 K HN 0.039 nan 8.250 nan 0.000 0.443 183 T N 1.083 115.696 114.554 0.100 0.000 2.665 183 T HA -0.151 4.200 4.350 0.002 0.000 0.268 183 T C 1.533 176.294 174.700 0.102 0.000 1.035 183 T CA 1.929 64.077 62.100 0.079 0.000 1.151 183 T CB -0.310 68.582 68.868 0.039 0.000 0.862 183 T HN 0.352 nan 8.240 nan 0.000 0.438 184 E N 1.086 121.350 120.200 0.107 0.000 2.204 184 E HA 0.057 4.408 4.350 0.002 0.000 0.195 184 E C 2.264 179.063 176.600 0.330 0.000 0.990 184 E CA 0.951 57.427 56.400 0.127 0.000 0.821 184 E CB -0.467 29.176 29.700 -0.094 0.000 0.750 184 E HN 0.540 nan 8.360 nan 0.000 0.477 185 A N 0.361 123.401 122.820 0.368 0.000 1.872 185 A HA -0.069 4.253 4.320 0.002 0.000 0.214 185 A C 2.149 179.899 177.584 0.276 0.000 1.187 185 A CA 0.839 53.082 52.037 0.345 0.000 0.614 185 A CB -0.611 18.594 19.000 0.341 0.000 0.826 185 A HN 0.198 nan 8.150 nan 0.000 0.442 186 L N -0.401 120.955 121.223 0.221 0.000 2.079 186 L HA -0.234 4.107 4.340 0.002 0.000 0.210 186 L C 2.582 179.448 176.870 -0.007 0.000 1.081 186 L CA 1.702 56.604 54.840 0.104 0.000 0.752 186 L CB -0.566 41.549 42.059 0.094 0.000 0.896 186 L HN 0.503 nan 8.230 nan 0.000 0.433 187 E N -0.217 120.003 120.200 0.035 0.000 2.107 187 E HA -0.223 4.128 4.350 0.002 0.000 0.191 187 E C 2.092 178.677 176.600 -0.026 0.000 0.982 187 E CA 0.803 57.207 56.400 0.007 0.000 0.809 187 E CB -0.127 29.593 29.700 0.034 0.000 0.756 187 E HN 0.264 nan 8.360 nan 0.000 0.459 188 L N 2.113 123.331 121.223 -0.008 0.000 2.012 188 L HA -0.228 4.114 4.340 0.002 0.000 0.210 188 L C 2.227 178.980 176.870 -0.194 0.000 1.073 188 L CA 1.958 56.752 54.840 -0.078 0.000 0.748 188 L CB -0.353 41.634 42.059 -0.119 0.000 0.891 188 L HN -0.085 nan 8.230 nan 0.000 0.431 189 K N -0.551 119.666 120.400 -0.304 0.000 2.002 189 K HA -0.164 4.157 4.320 0.002 0.000 0.209 189 K C 1.997 178.450 176.600 -0.245 0.000 1.048 189 K CA 1.452 57.464 56.287 -0.459 0.000 0.930 189 K CB -0.337 31.495 32.500 -1.113 0.000 0.714 189 K HN 0.473 nan 8.250 nan 0.000 0.438 190 A N 1.748 124.454 122.820 -0.190 0.000 1.940 190 A HA -0.189 4.132 4.320 0.002 0.000 0.219 190 A C 1.995 179.540 177.584 -0.066 0.000 1.176 190 A CA 1.735 53.710 52.037 -0.103 0.000 0.631 190 A CB -0.340 18.619 19.000 -0.068 0.000 0.814 190 A HN 0.342 nan 8.150 nan 0.000 0.446 191 K N -0.618 119.741 120.400 -0.068 0.000 2.103 191 K HA -0.009 4.312 4.320 0.002 0.000 0.204 191 K C 1.893 178.458 176.600 -0.057 0.000 1.052 191 K CA 1.203 57.465 56.287 -0.042 0.000 0.945 191 K CB -0.283 32.201 32.500 -0.027 0.000 0.722 191 K HN 0.327 nan 8.250 nan 0.000 0.443 192 V N 2.165 122.006 119.914 -0.122 0.000 2.358 192 V HA -0.233 3.888 4.120 0.002 0.000 0.246 192 V C 1.578 177.633 176.094 -0.066 0.000 1.047 192 V CA 1.874 64.073 62.300 -0.169 0.000 1.035 192 V CB -0.402 31.160 31.823 -0.435 0.000 0.658 192 V HN 0.255 nan 8.190 nan 0.000 0.452 193 D N -0.094 120.296 120.400 -0.017 0.000 2.117 193 D HA -0.136 4.505 4.640 0.002 0.000 0.197 193 D C 2.090 178.398 176.300 0.013 0.000 0.987 193 D CA 0.890 54.909 54.000 0.031 0.000 0.829 193 D CB -0.358 40.449 40.800 0.012 0.000 0.961 193 D HN 0.248 nan 8.370 nan 0.000 0.460 194 L N 1.416 122.646 121.223 0.012 0.000 2.012 194 L HA -0.135 4.207 4.340 0.002 0.000 0.210 194 L C 2.370 179.292 176.870 0.087 0.000 1.073 194 L CA 1.700 56.566 54.840 0.043 0.000 0.748 194 L CB -0.742 41.337 42.059 0.034 0.000 0.891 194 L HN 0.049 nan 8.230 nan 0.000 0.431 195 V N -3.055 116.901 119.914 0.070 0.000 2.809 195 V HA -0.165 3.956 4.120 0.002 0.000 0.256 195 V C 2.500 178.676 176.094 0.138 0.000 1.080 195 V CA 0.782 63.150 62.300 0.113 0.000 1.102 195 V CB -0.745 31.122 31.823 0.073 0.000 0.705 195 V HN 0.300 nan 8.190 nan 0.000 0.475 196 L N 1.334 122.587 121.223 0.051 0.000 2.131 196 L HA 0.527 4.868 4.340 0.002 0.000 0.206 196 L C 1.433 178.181 176.870 -0.203 0.000 1.087 196 L CA 1.615 56.445 54.840 -0.016 0.000 0.767 196 L CB -1.217 40.842 42.059 0.001 0.000 0.917 196 L HN 0.835 nan 8.230 nan 0.000 0.441 197 G N -1.111 107.552 108.800 -0.228 0.000 2.592 197 G HA2 -0.163 3.799 3.960 0.002 0.000 0.684 197 G HA3 -0.163 3.799 3.960 0.002 0.000 0.684 197 G C -0.964 173.783 174.900 -0.255 0.000 1.291 197 G CA -0.596 44.186 45.100 -0.529 0.000 0.891 197 G HN 0.048 nan 8.290 nan 0.000 0.544 198 D N 0.466 120.737 120.400 -0.216 0.000 2.488 198 D HA 0.168 4.809 4.640 0.002 0.000 0.238 198 D C 1.645 177.886 176.300 -0.098 0.000 1.138 198 D CA 0.315 54.249 54.000 -0.109 0.000 0.873 198 D CB 1.036 41.790 40.800 -0.076 0.000 1.183 198 D HN 0.551 nan 8.370 nan 0.000 0.458 199 E N 0.819 120.988 120.200 -0.052 0.000 2.118 199 E HA -0.198 4.153 4.350 0.002 0.000 0.195 199 E C 1.175 177.756 176.600 -0.031 0.000 0.992 199 E CA 1.019 57.399 56.400 -0.032 0.000 0.804 199 E CB 0.175 29.869 29.700 -0.011 0.000 0.741 199 E HN 0.501 nan 8.360 nan 0.000 0.458 200 D N 0.773 121.155 120.400 -0.030 0.000 2.363 200 D HA -0.128 4.513 4.640 0.002 0.000 0.220 200 D C 0.259 176.540 176.300 -0.031 0.000 0.994 200 D CA 0.647 54.634 54.000 -0.023 0.000 0.890 200 D CB -0.083 40.708 40.800 -0.014 0.000 0.906 200 D HN 0.198 nan 8.370 nan 0.000 0.530 201 K N -0.329 120.037 120.400 -0.057 0.000 3.204 201 K HA 0.273 4.594 4.320 0.002 0.000 0.196 201 K C -3.119 173.399 176.600 -0.138 0.000 1.229 201 K CA -1.158 55.090 56.287 -0.065 0.000 0.820 201 K CB 0.973 33.449 32.500 -0.040 0.000 1.130 201 K HN -0.119 nan 8.250 nan 0.000 0.569 202 P HA 0.019 nan 4.420 nan 0.000 0.272 202 P C -0.629 176.489 177.300 -0.305 0.000 1.240 202 P CA -0.063 62.872 63.100 -0.275 0.000 0.791 202 P CB 0.417 32.026 31.700 -0.152 0.000 0.978 203 H N 1.208 120.131 119.070 -0.245 0.000 2.929 203 H HA 0.149 4.706 4.556 0.002 0.000 0.317 203 H C 0.911 176.073 175.328 -0.277 0.000 1.031 203 H CA 0.397 56.169 56.048 -0.459 0.000 1.466 203 H CB 0.010 29.071 29.762 -1.169 0.000 1.482 203 H HN 0.261 nan 8.280 nan 0.000 0.561 204 R N 2.573 123.061 120.500 -0.020 0.000 2.543 204 R HA 0.122 4.464 4.340 0.002 0.000 0.277 204 R C 0.339 176.702 176.300 0.105 0.000 1.074 204 R CA -0.458 55.675 56.100 0.055 0.000 1.076 204 R CB 0.710 31.066 30.300 0.094 0.000 0.993 204 R HN 0.446 nan 8.270 nan 0.000 0.459 205 I N 3.316 123.969 120.570 0.137 0.000 2.206 205 I HA 0.008 4.180 4.170 0.002 0.000 0.292 205 I C 1.135 177.436 176.117 0.307 0.000 1.156 205 I CA 0.351 61.771 61.300 0.200 0.000 1.356 205 I CB -0.280 37.833 38.000 0.189 0.000 1.494 205 I HN 0.652 nan 8.210 nan 0.000 0.601 206 S N 3.052 118.899 115.700 0.246 0.000 2.593 206 S HA 0.088 4.559 4.470 0.002 0.000 0.217 206 S C 0.511 175.110 174.600 -0.002 0.000 0.966 206 S CA -0.268 58.093 58.200 0.268 0.000 0.914 206 S CB -0.338 63.078 63.200 0.359 0.000 0.776 206 S HN 0.728 nan 8.310 nan 0.000 0.523 207 N N -0.185 118.284 118.700 -0.385 0.000 3.020 207 N HA 0.273 5.015 4.740 0.002 0.000 0.248 207 N C -0.177 174.766 175.510 -0.945 0.000 1.480 207 N CA -0.875 51.553 53.050 -1.036 0.000 0.874 207 N CB 0.266 38.516 38.487 -0.396 0.000 1.433 207 N HN -0.102 nan 8.380 nan 0.000 0.530 208 E N -0.566 119.178 120.200 -0.761 0.000 2.118 208 E HA -0.190 4.161 4.350 0.002 0.000 0.195 208 E C 1.433 178.010 176.600 -0.039 0.000 0.992 208 E CA 1.142 57.455 56.400 -0.144 0.000 0.804 208 E CB 0.018 29.715 29.700 -0.004 0.000 0.741 208 E HN 0.503 nan 8.360 nan 0.000 0.458 209 R N 0.900 121.342 120.500 -0.096 0.000 2.066 209 R HA -0.086 4.255 4.340 0.002 0.000 0.232 209 R C 2.122 178.411 176.300 -0.019 0.000 1.131 209 R CA 1.160 57.230 56.100 -0.051 0.000 0.955 209 R CB -0.176 30.073 30.300 -0.083 0.000 0.851 209 R HN 0.121 nan 8.270 nan 0.000 0.432 210 I N 0.524 121.076 120.570 -0.031 0.000 2.286 210 I HA -0.224 3.947 4.170 0.002 0.000 0.248 210 I C 2.461 178.640 176.117 0.103 0.000 1.115 210 I CA 1.489 62.822 61.300 0.054 0.000 1.392 210 I CB -0.432 37.622 38.000 0.090 0.000 1.065 210 I HN 0.432 nan 8.210 nan 0.000 0.418 211 E N 1.713 121.993 120.200 0.134 0.000 2.031 211 E HA -0.304 4.047 4.350 0.002 0.000 0.193 211 E C 2.254 178.926 176.600 0.119 0.000 0.994 211 E CA 1.523 58.028 56.400 0.175 0.000 0.800 211 E CB 0.004 29.876 29.700 0.286 0.000 0.752 211 E HN 0.316 nan 8.360 nan 0.000 0.447 212 K N 0.018 120.478 120.400 0.100 0.000 2.057 212 K HA -0.178 4.143 4.320 0.002 0.000 0.207 212 K C 1.983 178.619 176.600 0.060 0.000 1.049 212 K CA 1.616 57.948 56.287 0.075 0.000 0.931 212 K CB 0.107 32.643 32.500 0.061 0.000 0.714 212 K HN 0.051 nan 8.250 nan 0.000 0.440 213 E N 0.298 120.530 120.200 0.053 0.000 2.158 213 E HA -0.144 4.207 4.350 0.002 0.000 0.191 213 E C 1.814 178.451 176.600 0.062 0.000 0.982 213 E CA 0.815 57.243 56.400 0.046 0.000 0.823 213 E CB -0.160 29.558 29.700 0.030 0.000 0.766 213 E HN 0.313 nan 8.360 nan 0.000 0.468 214 M N 0.554 120.202 119.600 0.079 0.000 2.175 214 M HA -0.066 4.415 4.480 0.002 0.000 0.264 214 M C 1.803 178.140 176.300 0.063 0.000 1.063 214 M CA 1.018 56.367 55.300 0.082 0.000 1.119 214 M CB -0.074 32.583 32.600 0.094 0.000 1.377 214 M HN -0.049 nan 8.290 nan 0.000 0.415 215 I N 0.116 120.725 120.570 0.064 0.000 2.142 215 I HA -0.294 3.877 4.170 0.002 0.000 0.240 215 I C 2.149 178.297 176.117 0.052 0.000 1.078 215 I CA 1.578 62.911 61.300 0.056 0.000 1.343 215 I CB -1.256 36.780 38.000 0.060 0.000 1.046 215 I HN 0.361 nan 8.210 nan 0.000 0.405 216 K N 0.446 120.879 120.400 0.054 0.000 2.063 216 K HA -0.215 4.106 4.320 0.002 0.000 0.208 216 K C 1.723 178.356 176.600 0.055 0.000 1.048 216 K CA 1.613 57.932 56.287 0.054 0.000 0.928 216 K CB -0.159 32.368 32.500 0.046 0.000 0.713 216 K HN 0.285 nan 8.250 nan 0.000 0.442 217 D N 1.023 121.453 120.400 0.050 0.000 2.084 217 D HA -0.133 4.508 4.640 0.002 0.000 0.194 217 D C 1.962 178.288 176.300 0.043 0.000 0.990 217 D CA 0.990 55.018 54.000 0.047 0.000 0.826 217 D CB -0.261 40.569 40.800 0.049 0.000 0.971 217 D HN 0.083 nan 8.370 nan 0.000 0.453 218 L N 0.399 121.642 121.223 0.032 0.000 2.042 218 L HA -0.197 4.144 4.340 0.002 0.000 0.210 218 L C 2.416 179.302 176.870 0.026 0.000 1.076 218 L CA 1.219 56.065 54.840 0.009 0.000 0.749 218 L CB -0.323 41.733 42.059 -0.005 0.000 0.893 218 L HN 0.014 nan 8.230 nan 0.000 0.432 219 E N 0.156 120.385 120.200 0.049 0.000 2.106 219 E HA -0.201 4.150 4.350 0.002 0.000 0.192 219 E C 2.224 178.893 176.600 0.115 0.000 0.984 219 E CA 1.442 57.885 56.400 0.072 0.000 0.806 219 E CB -0.042 29.703 29.700 0.075 0.000 0.750 219 E HN 0.432 nan 8.360 nan 0.000 0.458 220 S N -0.201 115.568 115.700 0.115 0.000 2.383 220 S HA -0.108 4.363 4.470 0.002 0.000 0.227 220 S C 2.090 176.795 174.600 0.175 0.000 1.026 220 S CA 1.067 59.365 58.200 0.163 0.000 0.981 220 S CB -0.510 62.755 63.200 0.109 0.000 0.818 220 S HN 0.372 nan 8.310 nan 0.000 0.472 221 I N 1.095 121.728 120.570 0.106 0.000 2.315 221 I HA -0.087 4.084 4.170 0.002 0.000 0.248 221 I C 2.348 178.517 176.117 0.086 0.000 1.117 221 I CA 1.161 62.510 61.300 0.080 0.000 1.404 221 I CB -0.323 37.687 38.000 0.017 0.000 1.071 221 I HN 0.315 nan 8.210 nan 0.000 0.419 222 I N 0.601 121.221 120.570 0.082 0.000 2.202 222 I HA -0.248 3.923 4.170 0.002 0.000 0.242 222 I C 2.390 178.646 176.117 0.232 0.000 1.091 222 I CA 1.426 62.789 61.300 0.105 0.000 1.368 222 I CB -0.372 37.686 38.000 0.096 0.000 1.058 222 I HN 0.221 nan 8.210 nan 0.000 0.410 223 E N 0.810 121.147 120.200 0.229 0.000 2.118 223 E HA -0.241 4.110 4.350 0.002 0.000 0.195 223 E C 1.667 178.398 176.600 0.218 0.000 0.992 223 E CA 1.319 57.882 56.400 0.272 0.000 0.804 223 E CB -0.128 29.809 29.700 0.396 0.000 0.741 223 E HN 0.451 nan 8.360 nan 0.000 0.458 224 D N 0.392 120.928 120.400 0.226 0.000 2.123 224 D HA -0.176 4.465 4.640 0.002 0.000 0.196 224 D C 1.634 177.955 176.300 0.034 0.000 0.992 224 D CA 0.793 54.893 54.000 0.167 0.000 0.833 224 D CB -0.365 40.546 40.800 0.185 0.000 0.954 224 D HN 0.126 nan 8.370 nan 0.000 0.455 225 F N 0.429 120.291 119.950 -0.147 0.000 2.095 225 F HA -0.200 4.328 4.527 0.002 0.000 0.298 225 F C 2.023 177.522 175.800 -0.502 0.000 1.104 225 F CA 1.351 59.138 58.000 -0.354 0.000 1.232 225 F CB -0.451 38.235 39.000 -0.524 0.000 0.987 225 F HN -0.143 nan 8.300 nan 0.000 0.475 226 F N 0.045 119.888 119.950 -0.178 0.000 2.186 226 F HA -0.126 4.402 4.527 0.002 0.000 0.299 226 F C 2.192 177.896 175.800 -0.160 0.000 1.090 226 F CA 1.188 58.990 58.000 -0.330 0.000 1.307 226 F CB -0.676 37.979 39.000 -0.576 0.000 1.019 226 F HN -0.053 nan 8.300 nan 0.000 0.489 227 I N 0.175 120.787 120.570 0.069 0.000 2.226 227 I HA -0.254 3.917 4.170 0.002 0.000 0.245 227 I C 2.125 178.176 176.117 -0.111 0.000 1.100 227 I CA 1.616 62.893 61.300 -0.039 0.000 1.374 227 I CB -0.365 37.404 38.000 -0.385 0.000 1.057 227 I HN 0.103 nan 8.210 nan 0.000 0.413 228 E N -0.630 119.467 120.200 -0.172 0.000 2.152 228 E HA -0.155 4.197 4.350 0.002 0.000 0.192 228 E C 2.029 178.492 176.600 -0.228 0.000 0.983 228 E CA 1.611 57.911 56.400 -0.168 0.000 0.818 228 E CB -0.080 29.533 29.700 -0.146 0.000 0.758 228 E HN 0.591 nan 8.360 nan 0.000 0.467 229 T N -3.354 110.944 114.554 -0.427 0.000 3.067 229 T HA 0.194 4.545 4.350 0.002 0.000 0.257 229 T C 1.653 176.218 174.700 -0.225 0.000 1.105 229 T CA 0.445 62.296 62.100 -0.415 0.000 1.104 229 T CB 0.507 68.748 68.868 -1.046 0.000 0.925 229 T HN 0.250 nan 8.240 nan 0.000 0.498 230 G N 1.304 110.002 108.800 -0.170 0.000 2.159 230 G HA2 -0.214 3.747 3.960 0.002 0.000 0.256 230 G HA3 -0.214 3.747 3.960 0.002 0.000 0.256 230 G C -0.023 174.879 174.900 0.003 0.000 0.977 230 G CA 0.273 45.351 45.100 -0.037 0.000 0.652 230 G HN 0.627 nan 8.290 nan 0.000 0.531 231 L N -0.134 121.037 121.223 -0.087 0.000 2.456 231 L HA 0.396 4.737 4.340 0.002 0.000 0.257 231 L C 0.830 177.865 176.870 0.276 0.000 1.162 231 L CA -0.685 54.172 54.840 0.028 0.000 0.808 231 L CB 0.591 42.548 42.059 -0.170 0.000 1.136 231 L HN 0.176 nan 8.230 nan 0.000 0.466 232 N N 0.339 119.151 118.700 0.187 0.000 2.473 232 N HA 0.196 4.937 4.740 0.002 0.000 0.291 232 N C -0.809 174.257 175.510 -0.740 0.000 1.083 232 N CA -0.664 52.421 53.050 0.059 0.000 0.951 232 N CB 1.368 39.965 38.487 0.184 0.000 1.164 232 N HN 0.396 nan 8.380 nan 0.000 0.480 233 K N 3.241 122.579 120.400 -1.770 0.000 2.316 233 K HA 0.239 4.560 4.320 0.002 0.000 0.289 233 K C -2.324 173.708 176.600 -0.946 0.000 1.070 233 K CA -1.629 53.393 56.287 -2.109 0.000 0.928 233 K CB 0.617 31.740 32.500 -2.295 0.000 1.039 233 K HN 0.316 nan 8.250 nan 0.000 0.480 234 P HA 0.064 nan 4.420 nan 0.000 0.275 234 P C -0.621 176.550 177.300 -0.215 0.000 1.227 234 P CA -0.187 62.745 63.100 -0.279 0.000 0.781 234 P CB 0.943 32.552 31.700 -0.152 0.000 0.906 235 D N 0.445 120.774 120.400 -0.118 0.000 2.310 235 D HA -0.038 4.603 4.640 0.002 0.000 0.212 235 D C 0.115 176.384 176.300 -0.052 0.000 0.965 235 D CA 1.455 55.413 54.000 -0.070 0.000 0.879 235 D CB -0.004 40.778 40.800 -0.029 0.000 0.921 235 D HN 0.347 nan 8.370 nan 0.000 0.510 236 N N 0.229 118.898 118.700 -0.051 0.000 2.410 236 N HA 0.373 5.114 4.740 0.002 0.000 0.287 236 N C -0.871 174.625 175.510 -0.023 0.000 1.044 236 N CA -0.346 52.688 53.050 -0.027 0.000 0.881 236 N CB 2.347 40.826 38.487 -0.014 0.000 1.405 236 N HN -0.071 nan 8.380 nan 0.000 0.490 237 I N 0.916 121.482 120.570 -0.008 0.000 2.533 237 I HA 0.199 4.370 4.170 0.002 0.000 0.290 237 I C 0.145 176.276 176.117 0.024 0.000 1.056 237 I CA -0.548 60.758 61.300 0.009 0.000 1.057 237 I CB 2.274 40.286 38.000 0.020 0.000 1.240 237 I HN 0.175 nan 8.210 nan 0.000 0.423 238 T N 4.219 118.786 114.554 0.020 0.000 2.814 238 T HA 0.126 4.477 4.350 0.002 0.000 0.297 238 T C 0.295 175.040 174.700 0.075 0.000 0.956 238 T CA -0.192 61.929 62.100 0.036 0.000 1.123 238 T CB 0.365 69.235 68.868 0.003 0.000 0.902 238 T HN 0.525 nan 8.240 nan 0.000 0.528 239 S N 3.181 118.947 115.700 0.111 0.000 2.537 239 S HA 0.083 4.554 4.470 0.002 0.000 0.286 239 S C -0.120 174.634 174.600 0.257 0.000 1.299 239 S CA -0.560 57.742 58.200 0.171 0.000 1.067 239 S CB -0.074 63.212 63.200 0.142 0.000 0.864 239 S HN 0.615 nan 8.310 nan 0.000 0.494 240 Y N 2.724 123.159 120.300 0.225 0.000 2.597 240 Y HA 0.201 4.752 4.550 0.002 0.000 0.336 240 Y C 0.133 176.256 175.900 0.372 0.000 1.216 240 Y CA 0.093 58.395 58.100 0.337 0.000 1.463 240 Y CB 0.485 39.205 38.460 0.433 0.000 1.303 240 Y HN 0.560 nan 8.280 nan 0.000 0.576 241 D N 3.966 124.173 120.400 -0.321 0.000 2.375 241 D HA 0.081 4.722 4.640 0.002 0.000 0.241 241 D C 0.393 176.265 176.300 -0.713 0.000 1.361 241 D CA -0.091 53.659 54.000 -0.417 0.000 0.995 241 D CB 1.713 42.366 40.800 -0.244 0.000 1.312 241 D HN 0.661 nan 8.370 nan 0.000 0.576 242 S N 2.190 117.514 115.700 -0.626 0.000 2.392 242 S HA -0.236 4.235 4.470 0.002 0.000 0.232 242 S C 1.833 176.383 174.600 -0.083 0.000 1.041 242 S CA 2.459 60.528 58.200 -0.217 0.000 1.026 242 S CB 0.002 63.267 63.200 0.107 0.000 0.845 242 S HN 0.586 nan 8.310 nan 0.000 0.465 243 S N -0.120 115.462 115.700 -0.196 0.000 2.453 243 S HA 0.089 4.560 4.470 0.002 0.000 0.231 243 S C 1.560 175.749 174.600 -0.685 0.000 1.005 243 S CA 0.605 58.660 58.200 -0.241 0.000 0.949 243 S CB -0.218 62.868 63.200 -0.189 0.000 0.774 243 S HN 0.622 nan 8.310 nan 0.000 0.510 244 K N -0.426 119.569 120.400 -0.675 0.000 2.365 244 K HA 0.211 4.532 4.320 0.002 0.000 0.195 244 K C 0.818 177.059 176.600 -0.598 0.000 1.079 244 K CA 0.403 56.195 56.287 -0.826 0.000 0.979 244 K CB 0.187 32.112 32.500 -0.959 0.000 0.929 244 K HN 0.461 nan 8.250 nan 0.000 0.523 245 H N -1.055 117.945 119.070 -0.116 0.000 3.058 245 H HA 0.077 4.634 4.556 0.002 0.000 0.266 245 H C -0.082 175.440 175.328 0.322 0.000 1.135 245 H CA -0.325 55.790 56.048 0.112 0.000 1.174 245 H CB 0.012 29.827 29.762 0.088 0.000 1.581 245 H HN 0.136 nan 8.280 nan 0.000 0.553 246 H N 1.984 121.227 119.070 0.288 0.000 3.125 246 H HA -0.139 4.418 4.556 0.002 0.000 0.310 246 H C 1.139 176.466 175.328 -0.000 0.000 0.980 246 H CA 0.479 56.658 56.048 0.218 0.000 1.422 246 H CB 0.492 30.350 29.762 0.159 0.000 1.432 246 H HN 0.409 nan 8.280 nan 0.000 0.577 247 Y N 5.152 124.970 120.300 -0.804 0.000 2.241 247 Y HA -0.249 4.302 4.550 0.002 0.000 0.286 247 Y C 1.733 177.363 175.900 -0.449 0.000 1.166 247 Y CA 1.786 59.188 58.100 -1.163 0.000 1.203 247 Y CB -0.017 37.339 38.460 -1.840 0.000 0.977 247 Y HN 0.406 nan 8.280 nan 0.000 0.529 248 K N 0.268 120.094 120.400 -0.956 0.000 2.287 248 K HA 0.076 4.397 4.320 0.002 0.000 0.199 248 K C 1.380 177.820 176.600 -0.266 0.000 1.061 248 K CA 1.058 56.934 56.287 -0.686 0.000 0.976 248 K CB -0.063 31.975 32.500 -0.770 0.000 0.898 248 K HN 0.286 nan 8.250 nan 0.000 0.492 249 N N 0.175 118.828 118.700 -0.077 0.000 2.376 249 N HA -0.054 4.687 4.740 0.002 0.000 0.177 249 N C -0.191 174.903 175.510 -0.694 0.000 1.024 249 N CA 0.839 53.633 53.050 -0.427 0.000 0.893 249 N CB 0.173 38.312 38.487 -0.579 0.000 0.980 249 N HN 0.278 nan 8.380 nan 0.000 0.439 250 H N -0.570 118.513 119.070 0.021 0.000 2.511 250 H HA 0.327 4.884 4.556 0.002 0.000 0.228 250 H C 0.460 175.835 175.328 0.079 0.000 1.424 250 H CA -0.304 55.765 56.048 0.034 0.000 1.321 250 H CB 0.530 30.316 29.762 0.040 0.000 1.720 250 H HN -0.040 nan 8.280 nan 0.000 0.512 251 S N 0.699 116.444 115.700 0.075 0.000 2.372 251 S HA -0.194 4.277 4.470 0.002 0.000 0.227 251 S C 1.942 176.652 174.600 0.184 0.000 1.044 251 S CA 1.400 59.667 58.200 0.112 0.000 1.050 251 S CB 0.261 63.481 63.200 0.033 0.000 0.901 251 S HN 0.535 nan 8.310 nan 0.000 0.447 252 E N 0.807 121.086 120.200 0.131 0.000 2.058 252 E HA -0.106 4.245 4.350 0.002 0.000 0.194 252 E C 2.410 179.095 176.600 0.142 0.000 0.997 252 E CA 1.263 57.731 56.400 0.113 0.000 0.801 252 E CB -0.923 28.824 29.700 0.078 0.000 0.746 252 E HN 0.581 nan 8.360 nan 0.000 0.450 253 G N 0.664 109.578 108.800 0.189 0.000 2.418 253 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 253 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 253 G C 1.480 176.551 174.900 0.284 0.000 1.158 253 G CA 0.592 45.827 45.100 0.224 0.000 0.771 253 G HN 0.220 nan 8.290 nan 0.000 0.545 254 F N 1.869 121.899 119.950 0.134 0.000 2.046 254 F HA -0.090 4.438 4.527 0.002 0.000 0.297 254 F C 2.690 178.489 175.800 -0.001 0.000 1.123 254 F CA 1.995 60.029 58.000 0.058 0.000 1.199 254 F CB -0.126 38.888 39.000 0.024 0.000 0.972 254 F HN 0.087 nan 8.300 nan 0.000 0.474 255 E N 0.582 120.804 120.200 0.037 0.000 2.085 255 E HA -0.225 4.126 4.350 0.002 0.000 0.194 255 E C 2.390 178.911 176.600 -0.131 0.000 0.994 255 E CA 1.271 57.615 56.400 -0.093 0.000 0.801 255 E CB -1.008 28.714 29.700 0.035 0.000 0.743 255 E HN 0.506 nan 8.360 nan 0.000 0.453 256 A N 1.435 124.224 122.820 -0.052 0.000 1.933 256 A HA -0.123 4.198 4.320 0.002 0.000 0.218 256 A C 2.269 179.785 177.584 -0.114 0.000 1.175 256 A CA 0.957 52.964 52.037 -0.051 0.000 0.628 256 A CB -0.586 18.421 19.000 0.011 0.000 0.814 256 A HN 0.245 nan 8.150 nan 0.000 0.444 257 L N -0.327 120.785 121.223 -0.185 0.000 2.056 257 L HA -0.115 4.226 4.340 0.002 0.000 0.207 257 L C 2.461 179.161 176.870 -0.284 0.000 1.078 257 L CA 1.422 56.094 54.840 -0.280 0.000 0.749 257 L CB -0.337 41.436 42.059 -0.477 0.000 0.901 257 L HN 0.269 nan 8.230 nan 0.000 0.433 258 V N 0.502 120.178 119.914 -0.397 0.000 2.255 258 V HA -0.363 3.758 4.120 0.002 0.000 0.247 258 V C 2.586 178.516 176.094 -0.274 0.000 1.051 258 V CA 2.317 64.376 62.300 -0.401 0.000 1.018 258 V CB -0.589 30.918 31.823 -0.527 0.000 0.641 258 V HN 0.483 nan 8.190 nan 0.000 0.445 259 K N 0.005 120.280 120.400 -0.209 0.000 2.009 259 K HA -0.284 4.038 4.320 0.002 0.000 0.210 259 K C 2.286 178.822 176.600 -0.107 0.000 1.049 259 K CA 2.237 58.441 56.287 -0.138 0.000 0.929 259 K CB -0.278 32.165 32.500 -0.094 0.000 0.714 259 K HN 0.601 nan 8.250 nan 0.000 0.440 260 E N -0.497 119.644 120.200 -0.099 0.000 2.110 260 E HA -0.170 4.181 4.350 0.002 0.000 0.193 260 E C 1.483 178.048 176.600 -0.058 0.000 0.988 260 E CA 1.751 58.111 56.400 -0.066 0.000 0.804 260 E CB 0.022 29.686 29.700 -0.060 0.000 0.745 260 E HN 0.340 nan 8.360 nan 0.000 0.458 261 T N 0.593 115.095 114.554 -0.087 0.000 2.770 261 T HA -0.065 4.286 4.350 0.002 0.000 0.263 261 T C 1.874 176.568 174.700 -0.010 0.000 1.039 261 T CA 1.116 63.190 62.100 -0.043 0.000 1.142 261 T CB -0.184 68.646 68.868 -0.063 0.000 0.868 261 T HN 0.189 nan 8.240 nan 0.000 0.435 262 R N 1.053 121.487 120.500 -0.111 0.000 2.091 262 R HA -0.096 4.245 4.340 0.002 0.000 0.238 262 R C 2.524 178.840 176.300 0.027 0.000 1.136 262 R CA 1.513 57.560 56.100 -0.088 0.000 0.959 262 R CB -0.233 29.940 30.300 -0.211 0.000 0.856 262 R HN 0.553 nan 8.270 nan 0.000 0.437 263 E N 0.323 120.519 120.200 -0.005 0.000 2.106 263 E HA -0.143 4.208 4.350 0.002 0.000 0.192 263 E C 2.040 178.657 176.600 0.029 0.000 0.984 263 E CA 1.004 57.412 56.400 0.014 0.000 0.806 263 E CB -0.081 29.616 29.700 -0.005 0.000 0.750 263 E HN 0.360 nan 8.360 nan 0.000 0.458 264 A N 0.959 123.794 122.820 0.024 0.000 1.933 264 A HA -0.145 4.177 4.320 0.002 0.000 0.218 264 A C 2.477 180.082 177.584 0.034 0.000 1.175 264 A CA 1.099 53.147 52.037 0.018 0.000 0.628 264 A CB -0.574 18.429 19.000 0.005 0.000 0.814 264 A HN 0.108 nan 8.150 nan 0.000 0.444 265 V N -0.460 119.514 119.914 0.100 0.000 2.307 265 V HA -0.228 3.893 4.120 0.002 0.000 0.245 265 V C 2.733 178.891 176.094 0.107 0.000 1.045 265 V CA 2.471 64.856 62.300 0.140 0.000 1.024 265 V CB -1.332 30.711 31.823 0.367 0.000 0.651 265 V HN 0.588 nan 8.190 nan 0.000 0.449 266 T N 0.731 115.355 114.554 0.116 0.000 2.699 266 T HA -0.201 4.150 4.350 0.002 0.000 0.268 266 T C 1.639 176.374 174.700 0.059 0.000 1.036 266 T CA 1.834 63.987 62.100 0.089 0.000 1.147 266 T CB -0.389 68.525 68.868 0.076 0.000 0.862 266 T HN 0.438 nan 8.240 nan 0.000 0.446 267 N N 1.223 119.949 118.700 0.042 0.000 2.467 267 N HA 0.199 4.940 4.740 0.002 0.000 0.184 267 N C 0.462 175.985 175.510 0.022 0.000 1.106 267 N CA 0.038 53.105 53.050 0.028 0.000 0.892 267 N CB -0.178 38.320 38.487 0.019 0.000 0.969 267 N HN 0.418 nan 8.380 nan 0.000 0.454 268 A N 1.400 124.230 122.820 0.015 0.000 2.371 268 A HA 0.247 4.568 4.320 0.002 0.000 0.257 268 A C 0.749 178.364 177.584 0.052 0.000 1.089 268 A CA -0.600 51.440 52.037 0.004 0.000 0.794 268 A CB 0.237 19.189 19.000 -0.080 0.000 1.029 268 A HN 0.459 nan 8.150 nan 0.000 0.488 269 N N 0.173 118.918 118.700 0.076 0.000 2.538 269 N HA 0.322 5.063 4.740 0.002 0.000 0.292 269 N C -0.687 174.935 175.510 0.187 0.000 1.262 269 N CA -0.154 52.953 53.050 0.096 0.000 0.976 269 N CB 0.765 39.287 38.487 0.059 0.000 1.161 269 N HN 0.540 nan 8.380 nan 0.000 0.598 270 D N -1.203 119.260 120.400 0.105 0.000 2.358 270 D HA 0.073 4.714 4.640 0.002 0.000 0.224 270 D C 0.870 177.064 176.300 -0.176 0.000 1.123 270 D CA -0.212 53.794 54.000 0.010 0.000 0.833 270 D CB 0.251 41.005 40.800 -0.076 0.000 0.946 270 D HN 0.359 nan 8.370 nan 0.000 0.505 271 S N 0.402 116.098 115.700 -0.007 0.000 2.383 271 S HA -0.132 4.339 4.470 0.002 0.000 0.229 271 S C 1.441 176.000 174.600 -0.069 0.000 1.030 271 S CA 1.413 59.593 58.200 -0.033 0.000 1.002 271 S CB -0.482 62.742 63.200 0.039 0.000 0.829 271 S HN 0.689 nan 8.310 nan 0.000 0.467 272 W N 1.900 123.168 121.300 -0.052 0.000 2.364 272 W HA -0.097 4.564 4.660 0.002 0.000 0.281 272 W C 1.189 177.693 176.519 -0.026 0.000 1.219 272 W CA 0.840 58.154 57.345 -0.051 0.000 1.220 272 W CB -0.918 28.483 29.460 -0.099 0.000 1.127 272 W HN 0.287 nan 8.180 nan 0.000 0.556 273 K N 0.808 120.558 120.400 -1.083 0.000 2.211 273 K HA -0.133 4.188 4.320 0.002 0.000 0.204 273 K C 2.070 178.459 176.600 -0.351 0.000 1.047 273 K CA 2.233 57.950 56.287 -0.950 0.000 0.935 273 K CB -0.430 31.506 32.500 -0.939 0.000 0.728 273 K HN 0.263 nan 8.250 nan 0.000 0.452 274 T N -1.618 112.803 114.554 -0.221 0.000 3.169 274 T HA 0.112 4.463 4.350 0.002 0.000 0.250 274 T C 0.868 175.551 174.700 -0.028 0.000 1.111 274 T CA 0.121 62.162 62.100 -0.099 0.000 1.010 274 T CB 0.060 68.881 68.868 -0.078 0.000 0.984 274 T HN 0.104 nan 8.240 nan 0.000 0.537 275 K N 1.493 121.898 120.400 0.008 0.000 2.564 275 K HA 0.175 4.497 4.320 0.002 0.000 0.201 275 K C 0.362 177.035 176.600 0.121 0.000 1.086 275 K CA -0.250 56.075 56.287 0.064 0.000 1.062 275 K CB 0.975 33.522 32.500 0.079 0.000 0.849 275 K HN 0.460 nan 8.250 nan 0.000 0.529 276 T N -2.185 112.461 114.554 0.152 0.000 2.856 276 T HA 0.070 4.421 4.350 0.002 0.000 0.306 276 T C 1.574 176.381 174.700 0.178 0.000 1.062 276 T CA -0.642 61.613 62.100 0.257 0.000 1.083 276 T CB 1.274 70.403 68.868 0.436 0.000 0.984 276 T HN -0.171 nan 8.240 nan 0.000 0.542 277 V N 1.402 121.427 119.914 0.184 0.000 2.307 277 V HA -0.004 4.117 4.120 0.002 0.000 0.245 277 V C 1.528 177.640 176.094 0.031 0.000 1.045 277 V CA 1.477 63.836 62.300 0.098 0.000 1.024 277 V CB -0.700 31.182 31.823 0.098 0.000 0.651 277 V HN 0.823 nan 8.190 nan 0.000 0.449 278 K N 0.185 120.575 120.400 -0.018 0.000 2.098 278 K HA 0.381 4.702 4.320 0.002 0.000 0.244 278 K C -0.312 176.087 176.600 -0.335 0.000 1.014 278 K CA -0.698 55.437 56.287 -0.253 0.000 0.917 278 K CB 0.684 32.878 32.500 -0.509 0.000 1.072 278 K HN -0.075 nan 8.250 nan 0.000 0.477 279 K N 1.546 121.739 120.400 -0.345 0.000 2.211 279 K HA 0.234 4.555 4.320 0.002 0.000 0.275 279 K C -1.654 174.736 176.600 -0.349 0.000 1.024 279 K CA -0.135 56.024 56.287 -0.214 0.000 0.887 279 K CB 0.409 32.840 32.500 -0.115 0.000 1.084 279 K HN 0.347 nan 8.250 nan 0.000 0.463 280 Y N 2.310 122.606 120.300 -0.006 0.000 2.352 280 Y HA 0.459 5.010 4.550 0.002 0.000 0.339 280 Y C 1.066 176.956 175.900 -0.017 0.000 0.992 280 Y CA -0.160 57.938 58.100 -0.004 0.000 1.100 280 Y CB 1.865 40.324 38.460 -0.001 0.000 1.192 280 Y HN 0.889 nan 8.280 nan 0.000 0.458 281 G N 0.000 108.879 108.800 0.132 0.000 5.446 281 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 281 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 281 G CA 0.000 45.141 45.100 0.069 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925