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 2wfk_1_C DATA FIRST_RESID 6 DATA SEQUENCE GLPSLKSSFV LSESTVPGTN ETVKTFLPYG SVINYYGYVK PGQAPDGLVD DATA SEQUENCE GNKKAYYLYV WIPAVIAEXG VRXISPTGEI GEPGDGDLVS DAFKAATPEE DATA SEQUENCE KSXPHWFDTW IRVERXSAIX PDQIAKAAKA KPVQKLDDDD DGDDTYKEER DATA SEQUENCE HNKYNSLTRI KIXXXXXXXX XXXNIDTKKL LVRGLYRISF TTYKPGEVKG DATA SEQUENCE SFVASVGLLF PPGIPGVSPL IHSNPEELQK QAIAAEESLK KAAS 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 6 G C 0.000 174.938 174.900 0.063 0.000 0.946 6 G CA 0.000 45.135 45.100 0.058 0.000 0.502 7 L N 3.627 124.874 121.223 0.040 0.000 2.499 7 L HA 0.542 4.886 4.340 0.008 0.000 0.273 7 L C -1.909 174.992 176.870 0.051 0.000 1.195 7 L CA -1.307 53.542 54.840 0.016 0.000 0.882 7 L CB -0.004 42.060 42.059 0.007 0.000 1.133 7 L HN 0.238 nan 8.230 nan 0.000 0.483 8 P HA 0.256 nan 4.420 nan 0.000 0.275 8 P C -0.798 176.538 177.300 0.060 0.000 1.227 8 P CA -0.330 62.819 63.100 0.080 0.000 0.781 8 P CB 0.695 32.464 31.700 0.116 0.000 0.906 9 S N 1.553 117.289 115.700 0.060 0.000 2.568 9 S HA 0.083 4.558 4.470 0.008 0.000 0.282 9 S C 0.236 174.877 174.600 0.068 0.000 1.338 9 S CA -0.364 57.875 58.200 0.064 0.000 1.045 9 S CB 0.029 63.268 63.200 0.065 0.000 0.873 9 S HN 0.383 nan 8.310 nan 0.000 0.516 10 L N 3.452 124.733 121.223 0.097 0.000 2.261 10 L HA 0.351 4.696 4.340 0.008 0.000 0.289 10 L C -0.275 176.722 176.870 0.211 0.000 1.059 10 L CA -0.174 54.751 54.840 0.141 0.000 0.816 10 L CB 0.350 42.498 42.059 0.150 0.000 1.191 10 L HN 0.646 nan 8.230 nan 0.000 0.431 11 K N 2.190 122.632 120.400 0.069 0.000 2.238 11 K HA 0.425 4.750 4.320 0.008 0.000 0.239 11 K C 0.047 176.416 176.600 -0.385 0.000 0.987 11 K CA -0.643 55.567 56.287 -0.128 0.000 0.857 11 K CB 1.846 34.286 32.500 -0.100 0.000 1.154 11 K HN 0.624 nan 8.250 nan 0.000 0.439 12 S N -0.449 114.763 115.700 -0.813 0.000 2.617 12 S HA 0.001 4.476 4.470 0.008 0.000 0.259 12 S C 0.905 175.379 174.600 -0.209 0.000 1.301 12 S CA -0.065 57.713 58.200 -0.704 0.000 0.984 12 S CB 0.927 63.743 63.200 -0.639 0.000 0.954 12 S HN 0.651 nan 8.310 nan 0.000 0.572 13 S N -0.427 115.261 115.700 -0.020 0.000 2.605 13 S HA 0.202 4.676 4.470 0.008 0.000 0.217 13 S C -0.131 174.656 174.600 0.312 0.000 0.958 13 S CA -0.641 57.608 58.200 0.081 0.000 0.919 13 S CB -0.788 62.454 63.200 0.069 0.000 0.780 13 S HN 0.622 nan 8.310 nan 0.000 0.507 14 F N 2.897 122.946 119.950 0.165 0.000 2.444 14 F HA 0.470 5.000 4.527 0.006 0.000 0.360 14 F C -0.231 175.645 175.800 0.127 0.000 1.106 14 F CA -0.833 57.239 58.000 0.119 0.000 1.170 14 F CB 0.845 39.864 39.000 0.031 0.000 1.113 14 F HN -0.097 nan 8.300 nan 0.000 0.521 15 V N 8.699 128.352 119.914 -0.435 0.000 2.432 15 V HA 0.064 4.189 4.120 0.008 0.000 0.271 15 V C 0.934 176.761 176.094 -0.445 0.000 1.046 15 V CA -0.084 61.921 62.300 -0.491 0.000 0.945 15 V CB 1.090 32.620 31.823 -0.488 0.000 0.992 15 V HN 0.904 nan 8.190 nan 0.000 0.471 16 L N 3.185 124.276 121.223 -0.221 0.000 2.221 16 L HA 0.204 4.548 4.340 0.008 0.000 0.202 16 L C 1.107 177.903 176.870 -0.124 0.000 1.074 16 L CA 0.897 55.694 54.840 -0.072 0.000 0.795 16 L CB 0.308 42.382 42.059 0.024 0.000 0.960 16 L HN 0.707 nan 8.230 nan 0.000 0.458 17 S N -0.740 114.852 115.700 -0.180 0.000 2.564 17 S HA 0.520 4.995 4.470 0.008 0.000 0.274 17 S C -1.212 173.272 174.600 -0.192 0.000 1.124 17 S CA -0.570 57.540 58.200 -0.149 0.000 0.869 17 S CB 2.277 65.416 63.200 -0.101 0.000 1.105 17 S HN 0.176 nan 8.310 nan 0.000 0.472 18 E N 0.869 120.982 120.200 -0.145 0.000 2.335 18 E HA 0.603 4.957 4.350 0.008 0.000 0.280 18 E C -1.888 174.657 176.600 -0.091 0.000 0.918 18 E CA -0.519 55.798 56.400 -0.138 0.000 0.765 18 E CB 1.891 31.503 29.700 -0.147 0.000 1.218 18 E HN 0.786 nan 8.360 nan 0.000 0.425 19 S N 1.594 117.248 115.700 -0.076 0.000 2.592 19 S HA 0.425 4.900 4.470 0.008 0.000 0.275 19 S C -0.706 173.867 174.600 -0.044 0.000 1.169 19 S CA -0.882 57.286 58.200 -0.054 0.000 0.958 19 S CB 1.641 64.813 63.200 -0.047 0.000 1.095 19 S HN 0.294 nan 8.310 nan 0.000 0.471 20 T N 2.325 116.857 114.554 -0.037 0.000 2.913 20 T HA 0.500 4.855 4.350 0.008 0.000 0.287 20 T C -0.145 174.540 174.700 -0.024 0.000 1.008 20 T CA -0.488 61.595 62.100 -0.029 0.000 1.067 20 T CB 1.058 69.910 68.868 -0.027 0.000 0.996 20 T HN 0.651 nan 8.240 nan 0.000 0.513 21 V N 5.411 125.313 119.914 -0.020 0.000 2.348 21 V HA 0.260 4.385 4.120 0.008 0.000 0.270 21 V C -2.080 174.005 176.094 -0.015 0.000 1.037 21 V CA -1.959 60.331 62.300 -0.017 0.000 0.872 21 V CB 0.654 32.468 31.823 -0.015 0.000 1.002 21 V HN 0.729 nan 8.190 nan 0.000 0.464 22 P HA 0.176 nan 4.420 nan 0.000 0.266 22 P C 1.010 178.303 177.300 -0.012 0.000 1.195 22 P CA 1.112 64.204 63.100 -0.013 0.000 0.768 22 P CB 0.581 32.274 31.700 -0.013 0.000 0.838 23 G N 0.920 109.713 108.800 -0.011 0.000 2.155 23 G HA2 -0.200 3.765 3.960 0.008 0.000 0.257 23 G HA3 -0.200 3.765 3.960 0.008 0.000 0.257 23 G C 0.289 175.183 174.900 -0.010 0.000 0.983 23 G CA 0.571 45.665 45.100 -0.010 0.000 0.676 23 G HN 0.912 nan 8.290 nan 0.000 0.528 24 T N -4.019 110.528 114.554 -0.011 0.000 2.804 24 T HA 0.626 4.981 4.350 0.008 0.000 0.290 24 T C 0.395 175.089 174.700 -0.011 0.000 1.099 24 T CA -0.128 61.965 62.100 -0.011 0.000 1.011 24 T CB 1.568 70.429 68.868 -0.011 0.000 1.291 24 T HN -0.105 nan 8.240 nan 0.000 0.523 25 N N 0.482 119.175 118.700 -0.011 0.000 2.268 25 N HA 0.214 4.959 4.740 0.008 0.000 0.204 25 N C -0.337 175.167 175.510 -0.010 0.000 1.124 25 N CA 0.025 53.069 53.050 -0.011 0.000 0.838 25 N CB 0.397 38.878 38.487 -0.010 0.000 0.994 25 N HN 0.626 nan 8.380 nan 0.000 0.489 26 E N -0.096 120.098 120.200 -0.011 0.000 2.227 26 E HA 0.348 4.703 4.350 0.008 0.000 0.268 26 E C -0.119 176.473 176.600 -0.014 0.000 0.990 26 E CA -0.418 55.976 56.400 -0.010 0.000 0.856 26 E CB 1.792 31.487 29.700 -0.010 0.000 1.159 26 E HN -0.080 nan 8.360 nan 0.000 0.401 27 T N -0.551 113.994 114.554 -0.013 0.000 2.952 27 T HA 0.341 4.695 4.350 0.008 0.000 0.305 27 T C -1.208 173.477 174.700 -0.024 0.000 1.064 27 T CA -0.712 61.374 62.100 -0.023 0.000 1.008 27 T CB 1.108 69.958 68.868 -0.030 0.000 1.078 27 T HN 0.136 nan 8.240 nan 0.000 0.459 28 V N 5.804 125.697 119.914 -0.035 0.000 2.432 28 V HA 0.519 4.643 4.120 0.008 0.000 0.275 28 V C 0.156 176.202 176.094 -0.080 0.000 1.043 28 V CA -0.512 61.765 62.300 -0.037 0.000 0.925 28 V CB 1.176 32.980 31.823 -0.032 0.000 0.985 28 V HN 0.787 nan 8.190 nan 0.000 0.466 29 K N 2.858 123.199 120.400 -0.098 0.000 2.324 29 K HA 0.564 4.889 4.320 0.008 0.000 0.253 29 K C -0.687 175.745 176.600 -0.279 0.000 0.932 29 K CA -0.604 55.527 56.287 -0.261 0.000 0.799 29 K CB 2.280 34.535 32.500 -0.408 0.000 1.154 29 K HN 0.570 nan 8.250 nan 0.000 0.425 30 T N 3.154 117.508 114.554 -0.333 0.000 2.749 30 T HA 0.419 4.774 4.350 0.008 0.000 0.287 30 T C -0.554 173.952 174.700 -0.323 0.000 0.970 30 T CA -0.383 61.594 62.100 -0.205 0.000 0.980 30 T CB 0.010 68.815 68.868 -0.106 0.000 0.924 30 T HN 0.216 nan 8.240 nan 0.000 0.456 31 F N 2.159 122.103 119.950 -0.009 0.000 2.422 31 F HA 0.500 5.031 4.527 0.007 0.000 0.333 31 F C 0.280 176.084 175.800 0.008 0.000 1.095 31 F CA -1.319 56.678 58.000 -0.004 0.000 1.038 31 F CB 1.046 40.029 39.000 -0.028 0.000 1.156 31 F HN 0.298 nan 8.300 nan 0.000 0.483 32 L N 6.138 127.508 121.223 0.246 0.000 2.477 32 L HA 0.330 4.674 4.340 0.008 0.000 0.272 32 L C -2.460 174.408 176.870 -0.002 0.000 1.157 32 L CA -1.654 53.261 54.840 0.124 0.000 0.889 32 L CB -0.171 41.973 42.059 0.143 0.000 1.158 32 L HN 0.255 nan 8.230 nan 0.000 0.473 33 P HA 0.107 nan 4.420 nan 0.000 0.274 33 P C -1.285 175.954 177.300 -0.102 0.000 1.237 33 P CA -0.041 63.025 63.100 -0.057 0.000 0.793 33 P CB 0.235 31.951 31.700 0.025 0.000 0.977 34 Y N -0.321 120.008 120.300 0.049 0.000 2.480 34 Y HA 0.150 4.704 4.550 0.006 0.000 0.338 34 Y C 2.233 178.155 175.900 0.037 0.000 1.220 34 Y CA 0.460 58.584 58.100 0.040 0.000 1.430 34 Y CB -0.034 38.450 38.460 0.040 0.000 1.311 34 Y HN 0.490 nan 8.280 nan 0.000 0.575 35 G N 0.904 109.832 108.800 0.214 0.000 2.440 35 G HA2 -0.129 3.836 3.960 0.008 0.000 0.218 35 G HA3 -0.129 3.836 3.960 0.008 0.000 0.218 35 G C -0.020 174.961 174.900 0.135 0.000 1.154 35 G CA 0.935 46.114 45.100 0.131 0.000 0.767 35 G HN 0.538 nan 8.290 nan 0.000 0.552 36 S N -1.290 114.503 115.700 0.156 0.000 2.571 36 S HA 0.676 5.151 4.470 0.008 0.000 0.284 36 S C -1.274 173.382 174.600 0.094 0.000 1.128 36 S CA -0.833 57.435 58.200 0.113 0.000 0.970 36 S CB 2.673 65.932 63.200 0.098 0.000 1.039 36 S HN 0.175 nan 8.310 nan 0.000 0.485 37 V N 3.262 123.227 119.914 0.085 0.000 2.656 37 V HA 0.660 4.785 4.120 0.008 0.000 0.307 37 V C -0.979 175.142 176.094 0.046 0.000 1.051 37 V CA -0.651 61.684 62.300 0.058 0.000 0.893 37 V CB 1.632 33.513 31.823 0.096 0.000 0.999 37 V HN 0.947 nan 8.190 nan 0.000 0.426 38 I N 4.560 125.147 120.570 0.029 0.000 2.465 38 I HA 0.571 4.746 4.170 0.008 0.000 0.291 38 I C -0.539 175.593 176.117 0.026 0.000 1.014 38 I CA -0.229 61.092 61.300 0.035 0.000 1.093 38 I CB 1.966 39.986 38.000 0.034 0.000 1.267 38 I HN 0.580 nan 8.210 nan 0.000 0.431 39 N N 6.639 125.358 118.700 0.032 0.000 2.405 39 N HA 0.311 5.056 4.740 0.008 0.000 0.299 39 N C -1.685 173.839 175.510 0.024 0.000 1.075 39 N CA -0.285 52.752 53.050 -0.020 0.000 0.884 39 N CB 1.857 40.342 38.487 -0.003 0.000 1.194 39 N HN 0.620 nan 8.380 nan 0.000 0.491 40 Y N 1.755 121.873 120.300 -0.303 0.000 2.329 40 Y HA 0.338 4.893 4.550 0.008 0.000 0.328 40 Y C -1.421 174.149 175.900 -0.549 0.000 0.992 40 Y CA -0.945 56.984 58.100 -0.286 0.000 1.151 40 Y CB 0.732 39.057 38.460 -0.225 0.000 1.150 40 Y HN 0.422 nan 8.280 nan 0.000 0.450 41 Y N 4.660 124.401 120.300 -0.932 0.000 2.341 41 Y HA 0.648 5.203 4.550 0.009 0.000 0.340 41 Y C 0.597 175.612 175.900 -1.475 0.000 0.997 41 Y CA -0.332 56.997 58.100 -1.284 0.000 1.149 41 Y CB 1.753 39.258 38.460 -1.592 0.000 1.171 41 Y HN 0.740 nan 8.280 nan 0.000 0.494 42 G N 1.724 109.612 108.800 -1.520 0.000 2.730 42 G HA2 0.525 4.490 3.960 0.008 0.000 0.289 42 G HA3 0.525 4.490 3.960 0.008 0.000 0.289 42 G C -2.498 172.080 174.900 -0.536 0.000 1.341 42 G CA -0.819 43.527 45.100 -1.257 0.000 0.932 42 G HN 0.415 nan 8.290 nan 0.000 0.481 43 Y N 0.341 120.475 120.300 -0.276 0.000 2.362 43 Y HA 0.477 5.032 4.550 0.008 0.000 0.326 43 Y C -0.978 174.938 175.900 0.027 0.000 1.083 43 Y CA -0.823 57.275 58.100 -0.004 0.000 1.073 43 Y CB 1.994 40.458 38.460 0.006 0.000 1.211 43 Y HN 0.420 nan 8.280 nan 0.000 0.433 44 V N 7.064 126.736 119.914 -0.402 0.000 2.368 44 V HA 0.316 4.441 4.120 0.008 0.000 0.266 44 V C -0.227 175.581 176.094 -0.476 0.000 1.045 44 V CA -0.614 61.507 62.300 -0.297 0.000 0.899 44 V CB 0.898 32.555 31.823 -0.276 0.000 1.006 44 V HN 0.647 nan 8.190 nan 0.000 0.470 45 K N 6.960 127.255 120.400 -0.174 0.000 2.265 45 K HA 0.486 4.811 4.320 0.008 0.000 0.267 45 K C -2.713 173.875 176.600 -0.019 0.000 0.994 45 K CA -2.123 54.134 56.287 -0.049 0.000 0.860 45 K CB 1.755 34.358 32.500 0.172 0.000 1.099 45 K HN 0.323 nan 8.250 nan 0.000 0.448 46 P HA 0.015 nan 4.420 nan 0.000 0.264 46 P C 0.228 177.527 177.300 -0.002 0.000 1.193 46 P CA 0.801 63.884 63.100 -0.028 0.000 0.763 46 P CB 0.724 32.409 31.700 -0.025 0.000 0.810 47 G N 1.436 110.232 108.800 -0.007 0.000 2.159 47 G HA2 -0.264 3.701 3.960 0.008 0.000 0.256 47 G HA3 -0.264 3.701 3.960 0.008 0.000 0.256 47 G C 0.042 174.953 174.900 0.018 0.000 0.977 47 G CA -0.108 44.994 45.100 0.003 0.000 0.652 47 G HN 0.653 nan 8.290 nan 0.000 0.531 48 Q N 0.241 120.060 119.800 0.031 0.000 2.316 48 Q HA 0.723 5.067 4.340 0.008 0.000 0.264 48 Q C 0.401 176.432 176.000 0.052 0.000 0.987 48 Q CA -0.172 55.665 55.803 0.057 0.000 0.852 48 Q CB 1.348 30.144 28.738 0.096 0.000 1.287 48 Q HN 0.927 nan 8.270 nan 0.000 0.448 49 A N 5.187 128.033 122.820 0.042 0.000 2.488 49 A HA 0.397 4.722 4.320 0.008 0.000 0.249 49 A C -2.211 175.376 177.584 0.005 0.000 1.083 49 A CA -0.827 51.215 52.037 0.009 0.000 0.768 49 A CB -0.300 18.707 19.000 0.011 0.000 1.017 49 A HN 0.629 nan 8.150 nan 0.000 0.496 50 P HA 0.330 nan 4.420 nan 0.000 0.293 50 P C -0.078 177.026 177.300 -0.328 0.000 1.304 50 P CA -0.478 62.372 63.100 -0.417 0.000 0.767 50 P CB 0.592 31.903 31.700 -0.648 0.000 1.247 51 D N -1.700 118.386 120.400 -0.523 0.000 2.183 51 D HA 0.151 4.795 4.640 0.008 0.000 0.203 51 D C 1.125 177.270 176.300 -0.258 0.000 0.969 51 D CA 1.360 55.183 54.000 -0.295 0.000 0.842 51 D CB -0.174 40.382 40.800 -0.406 0.000 0.957 51 D HN 0.563 nan 8.370 nan 0.000 0.484 52 G N -1.308 107.238 108.800 -0.424 0.000 2.428 52 G HA2 0.496 4.461 3.960 0.008 0.000 0.304 52 G HA3 0.496 4.461 3.960 0.008 0.000 0.304 52 G C -1.886 172.888 174.900 -0.210 0.000 1.303 52 G CA -0.830 44.167 45.100 -0.171 0.000 0.825 52 G HN 0.029 nan 8.290 nan 0.000 0.484 53 L N -0.044 121.133 121.223 -0.077 0.000 2.362 53 L HA 0.705 5.050 4.340 0.008 0.000 0.271 53 L C -0.430 176.410 176.870 -0.049 0.000 1.002 53 L CA -1.214 53.566 54.840 -0.099 0.000 0.818 53 L CB 2.269 44.274 42.059 -0.089 0.000 1.298 53 L HN 0.313 nan 8.230 nan 0.000 0.420 54 V N 1.302 121.162 119.914 -0.091 0.000 2.398 54 V HA 0.242 4.367 4.120 0.008 0.000 0.286 54 V C -0.269 175.748 176.094 -0.129 0.000 1.026 54 V CA -0.271 61.978 62.300 -0.084 0.000 0.868 54 V CB 1.378 33.135 31.823 -0.110 0.000 0.982 54 V HN 0.867 nan 8.190 nan 0.000 0.443 55 D N 4.133 124.472 120.400 -0.102 0.000 2.882 55 D HA -0.217 4.428 4.640 0.008 0.000 0.229 55 D C 1.369 177.604 176.300 -0.108 0.000 1.167 55 D CA 1.858 55.791 54.000 -0.112 0.000 0.759 55 D CB -1.202 39.500 40.800 -0.162 0.000 1.088 55 D HN 1.351 nan 8.370 nan 0.000 0.425 56 G N 0.297 109.043 108.800 -0.089 0.000 2.267 56 G HA2 -0.407 3.557 3.960 0.008 0.000 0.257 56 G HA3 -0.407 3.557 3.960 0.008 0.000 0.257 56 G C 0.604 175.446 174.900 -0.097 0.000 0.998 56 G CA 0.920 45.971 45.100 -0.081 0.000 0.620 56 G HN 0.750 nan 8.290 nan 0.000 0.529 57 N N -1.448 117.176 118.700 -0.126 0.000 2.082 57 N HA 0.204 4.949 4.740 0.008 0.000 0.228 57 N C 0.090 175.501 175.510 -0.164 0.000 1.341 57 N CA -0.472 52.496 53.050 -0.135 0.000 0.873 57 N CB 0.619 39.027 38.487 -0.133 0.000 1.137 57 N HN 0.248 nan 8.380 nan 0.000 0.505 58 K N 1.739 122.028 120.400 -0.185 0.000 2.235 58 K HA 0.301 4.625 4.320 0.008 0.000 0.266 58 K C -0.641 175.843 176.600 -0.194 0.000 0.980 58 K CA -0.548 55.615 56.287 -0.207 0.000 0.849 58 K CB 2.096 34.441 32.500 -0.258 0.000 1.098 58 K HN 0.035 nan 8.250 nan 0.000 0.445 59 K N 1.687 121.966 120.400 -0.202 0.000 2.448 59 K HA 0.189 4.514 4.320 0.008 0.000 0.278 59 K C -0.421 176.013 176.600 -0.275 0.000 1.009 59 K CA -0.009 56.129 56.287 -0.249 0.000 0.995 59 K CB 0.718 33.097 32.500 -0.202 0.000 0.917 59 K HN 0.629 nan 8.250 nan 0.000 0.481 60 A N 3.410 125.945 122.820 -0.475 0.000 2.475 60 A HA 0.633 4.958 4.320 0.008 0.000 0.301 60 A C -1.770 175.312 177.584 -0.837 0.000 1.059 60 A CA -0.723 51.056 52.037 -0.431 0.000 0.710 60 A CB 0.829 19.652 19.000 -0.296 0.000 1.288 60 A HN 0.594 nan 8.150 nan 0.000 0.408 61 Y N 0.129 120.313 120.300 -0.195 0.000 2.425 61 Y HA 0.603 5.157 4.550 0.007 0.000 0.344 61 Y C -1.033 174.892 175.900 0.042 0.000 0.969 61 Y CA -0.571 57.484 58.100 -0.076 0.000 1.052 61 Y CB 1.708 40.361 38.460 0.321 0.000 1.215 61 Y HN 0.593 nan 8.280 nan 0.000 0.451 62 Y N 2.825 123.277 120.300 0.253 0.000 2.387 62 Y HA 0.639 5.194 4.550 0.009 0.000 0.336 62 Y C -0.374 175.494 175.900 -0.052 0.000 1.067 62 Y CA -1.615 56.468 58.100 -0.028 0.000 1.114 62 Y CB 1.172 39.461 38.460 -0.284 0.000 1.208 62 Y HN 0.416 nan 8.280 nan 0.000 0.458 63 L N 3.542 124.794 121.223 0.049 0.000 2.365 63 L HA 0.498 4.843 4.340 0.008 0.000 0.273 63 L C -1.331 175.441 176.870 -0.163 0.000 1.000 63 L CA -0.989 53.858 54.840 0.011 0.000 0.819 63 L CB 1.677 43.838 42.059 0.169 0.000 1.284 63 L HN 0.579 nan 8.230 nan 0.000 0.418 64 Y N 1.794 122.177 120.300 0.138 0.000 2.360 64 Y HA 0.541 5.096 4.550 0.007 0.000 0.337 64 Y C -0.092 175.902 175.900 0.156 0.000 1.039 64 Y CA -0.801 57.377 58.100 0.129 0.000 1.109 64 Y CB 2.077 40.606 38.460 0.116 0.000 1.201 64 Y HN 0.098 nan 8.280 nan 0.000 0.458 65 V N 3.235 123.338 119.914 0.316 0.000 2.444 65 V HA 0.168 4.293 4.120 0.008 0.000 0.294 65 V C -0.970 175.337 176.094 0.355 0.000 1.022 65 V CA -1.159 61.300 62.300 0.265 0.000 0.850 65 V CB 1.449 33.356 31.823 0.140 0.000 0.992 65 V HN 0.827 nan 8.190 nan 0.000 0.426 66 W N 7.166 128.545 121.300 0.132 0.000 2.335 66 W HA 0.645 5.311 4.660 0.011 0.000 0.307 66 W C -1.484 175.074 176.519 0.064 0.000 1.117 66 W CA -0.776 56.628 57.345 0.100 0.000 1.228 66 W CB 1.290 30.783 29.460 0.055 0.000 1.240 66 W HN 0.452 nan 8.180 nan 0.000 0.468 67 I N 9.670 129.746 120.570 -0.824 0.000 2.390 67 I HA 0.159 4.334 4.170 0.008 0.000 0.283 67 I C -1.594 173.900 176.117 -1.039 0.000 1.016 67 I CA -2.196 58.673 61.300 -0.718 0.000 1.151 67 I CB 1.887 39.663 38.000 -0.373 0.000 1.293 67 I HN 0.201 nan 8.210 nan 0.000 0.458 68 P HA -0.023 nan 4.420 nan 0.000 0.219 68 P C 0.050 177.167 177.300 -0.305 0.000 1.150 68 P CA 0.738 63.596 63.100 -0.403 0.000 0.814 68 P CB 0.460 32.099 31.700 -0.102 0.000 0.787 69 A N -1.828 120.773 122.820 -0.365 0.000 2.594 69 A HA 0.438 4.763 4.320 0.008 0.000 0.295 69 A C -0.838 176.575 177.584 -0.284 0.000 1.071 69 A CA -0.693 51.193 52.037 -0.252 0.000 0.685 69 A CB 0.885 19.801 19.000 -0.140 0.000 1.285 69 A HN -0.122 nan 8.150 nan 0.000 0.405 70 V N 1.812 121.639 119.914 -0.146 0.000 2.832 70 V HA 0.067 4.191 4.120 0.008 0.000 0.299 70 V C -0.133 175.905 176.094 -0.093 0.000 1.201 70 V CA 1.385 63.625 62.300 -0.101 0.000 1.325 70 V CB -0.428 31.377 31.823 -0.029 0.000 0.871 70 V HN 0.558 nan 8.190 nan 0.000 0.509 71 I N 5.653 126.167 120.570 -0.093 0.000 2.689 71 I HA 0.513 4.688 4.170 0.008 0.000 0.299 71 I C 0.963 177.087 176.117 0.012 0.000 1.059 71 I CA -0.086 61.200 61.300 -0.023 0.000 1.055 71 I CB 1.924 39.856 38.000 -0.113 0.000 1.243 71 I HN 0.711 nan 8.210 nan 0.000 0.425 72 A N 4.145 127.006 122.820 0.068 0.000 1.872 72 A HA -0.007 4.318 4.320 0.008 0.000 0.214 72 A C 0.808 178.424 177.584 0.054 0.000 1.187 72 A CA 1.387 53.456 52.037 0.055 0.000 0.614 72 A CB -0.018 19.013 19.000 0.053 0.000 0.826 72 A HN 0.805 nan 8.150 nan 0.000 0.442 76 V N 2.437 122.332 119.914 -0.032 0.000 2.588 76 V HA 0.837 4.962 4.120 0.008 0.000 0.304 76 V C 0.224 176.372 176.094 0.091 0.000 1.042 76 V CA -0.868 61.459 62.300 0.044 0.000 0.877 76 V CB 1.841 33.678 31.823 0.022 0.000 0.996 76 V HN 1.001 nan 8.190 nan 0.000 0.425 80 S N 5.416 121.133 115.700 0.027 0.000 2.575 80 S HA 0.783 5.258 4.470 0.008 0.000 0.278 80 S C -2.882 171.859 174.600 0.235 0.000 1.139 80 S CA -1.114 57.107 58.200 0.035 0.000 0.954 80 S CB 2.252 65.243 63.200 -0.348 0.000 1.054 80 S HN 0.308 nan 8.310 nan 0.000 0.483 81 P HA 0.445 nan 4.420 nan 0.000 0.310 81 P C 0.552 177.919 177.300 0.112 0.000 1.309 81 P CA -0.033 63.186 63.100 0.197 0.000 0.769 81 P CB 0.527 32.382 31.700 0.258 0.000 1.327 82 T N -5.859 108.790 114.554 0.158 0.000 2.990 82 T HA 0.167 4.521 4.350 0.008 0.000 0.249 82 T C 1.967 176.747 174.700 0.134 0.000 1.039 82 T CA 0.774 62.959 62.100 0.141 0.000 1.036 82 T CB -1.351 67.694 68.868 0.296 0.000 0.994 82 T HN 0.336 nan 8.240 nan 0.000 0.489 83 G N 2.260 111.140 108.800 0.132 0.000 2.599 83 G HA2 -0.287 3.678 3.960 0.008 0.000 0.219 83 G HA3 -0.287 3.678 3.960 0.008 0.000 0.219 83 G C 1.340 176.280 174.900 0.066 0.000 1.193 83 G CA 1.298 46.452 45.100 0.090 0.000 0.778 83 G HN 0.579 nan 8.290 nan 0.000 0.589 84 E N -0.130 120.105 120.200 0.059 0.000 2.478 84 E HA 0.133 4.488 4.350 0.008 0.000 0.198 84 E C 2.253 178.886 176.600 0.055 0.000 1.046 84 E CA 0.186 56.617 56.400 0.051 0.000 0.870 84 E CB 0.037 29.766 29.700 0.049 0.000 0.818 84 E HN 0.607 nan 8.360 nan 0.000 0.527 85 I N -1.041 119.553 120.570 0.039 0.000 2.685 85 I HA 0.231 4.406 4.170 0.008 0.000 0.251 85 I C 1.165 177.307 176.117 0.042 0.000 1.102 85 I CA 0.581 61.892 61.300 0.019 0.000 1.442 85 I CB 0.415 38.350 38.000 -0.109 0.000 1.194 85 I HN 0.145 nan 8.210 nan 0.000 0.448 86 G N 0.102 108.941 108.800 0.064 0.000 2.320 86 G HA2 0.182 4.147 3.960 0.008 0.000 0.297 86 G HA3 0.182 4.147 3.960 0.008 0.000 0.297 86 G C -1.654 173.285 174.900 0.065 0.000 1.344 86 G CA -0.739 44.395 45.100 0.056 0.000 0.851 86 G HN -0.153 nan 8.290 nan 0.000 0.567 87 E N -0.076 120.112 120.200 -0.019 0.000 2.232 87 E HA 0.568 4.922 4.350 0.008 0.000 0.265 87 E C -2.187 174.183 176.600 -0.383 0.000 1.001 87 E CA -1.453 54.873 56.400 -0.123 0.000 0.870 87 E CB 1.113 30.772 29.700 -0.068 0.000 1.175 87 E HN 0.233 nan 8.360 nan 0.000 0.407 88 P HA 0.119 nan 4.420 nan 0.000 0.266 88 P C -0.149 176.952 177.300 -0.331 0.000 1.195 88 P CA 0.120 62.691 63.100 -0.882 0.000 0.768 88 P CB 0.542 31.715 31.700 -0.878 0.000 0.838 89 G N 0.808 109.493 108.800 -0.192 0.000 2.938 89 G HA2 0.277 4.241 3.960 0.008 0.000 0.258 89 G HA3 0.277 4.241 3.960 0.008 0.000 0.258 89 G C -0.909 173.956 174.900 -0.059 0.000 1.356 89 G CA -0.549 44.498 45.100 -0.089 0.000 1.052 89 G HN 0.337 nan 8.290 nan 0.000 0.550 90 D N -0.278 120.105 120.400 -0.027 0.000 2.425 90 D HA 0.397 5.042 4.640 0.008 0.000 0.247 90 D C 1.278 177.580 176.300 0.004 0.000 1.147 90 D CA 1.619 55.613 54.000 -0.011 0.000 0.879 90 D CB 1.147 41.946 40.800 -0.002 0.000 1.179 90 D HN 0.922 nan 8.370 nan 0.000 0.456 91 G N 2.472 111.277 108.800 0.009 0.000 2.195 91 G HA2 -0.227 3.738 3.960 0.008 0.000 0.246 91 G HA3 -0.227 3.738 3.960 0.008 0.000 0.246 91 G C 0.045 174.963 174.900 0.030 0.000 0.984 91 G CA -0.190 44.923 45.100 0.022 0.000 0.633 91 G HN 0.507 nan 8.290 nan 0.000 0.525 92 D N 0.561 120.976 120.400 0.025 0.000 2.264 92 D HA 0.531 5.175 4.640 0.008 0.000 0.249 92 D C 1.031 177.362 176.300 0.052 0.000 1.070 92 D CA -0.227 53.808 54.000 0.059 0.000 0.912 92 D CB 1.055 41.899 40.800 0.074 0.000 1.193 92 D HN 0.273 nan 8.370 nan 0.000 0.427 93 L N 1.318 122.606 121.223 0.108 0.000 2.349 93 L HA 0.370 4.715 4.340 0.008 0.000 0.275 93 L C -0.303 176.635 176.870 0.114 0.000 1.115 93 L CA -0.611 54.316 54.840 0.146 0.000 0.820 93 L CB 0.938 43.147 42.059 0.249 0.000 1.135 93 L HN -0.021 nan 8.230 nan 0.000 0.445 94 V N 1.646 121.588 119.914 0.047 0.000 2.525 94 V HA 0.245 4.370 4.120 0.008 0.000 0.299 94 V C 0.166 176.270 176.094 0.017 0.000 1.034 94 V CA -0.728 61.517 62.300 -0.092 0.000 0.863 94 V CB 1.768 33.528 31.823 -0.106 0.000 0.999 94 V HN 0.910 nan 8.190 nan 0.000 0.423 95 S N 2.090 117.762 115.700 -0.047 0.000 2.600 95 S HA 0.171 4.646 4.470 0.008 0.000 0.265 95 S C 0.693 175.360 174.600 0.113 0.000 1.325 95 S CA -0.244 58.009 58.200 0.088 0.000 1.002 95 S CB 0.979 64.203 63.200 0.039 0.000 0.921 95 S HN 0.670 nan 8.310 nan 0.000 0.554 96 D N 1.575 122.050 120.400 0.125 0.000 2.117 96 D HA -0.037 4.607 4.640 0.008 0.000 0.197 96 D C 2.245 178.598 176.300 0.088 0.000 0.987 96 D CA 1.734 55.793 54.000 0.100 0.000 0.829 96 D CB -0.906 39.952 40.800 0.097 0.000 0.961 96 D HN 0.724 nan 8.370 nan 0.000 0.460 97 A N 0.397 123.288 122.820 0.119 0.000 1.940 97 A HA -0.196 4.129 4.320 0.008 0.000 0.219 97 A C 2.113 179.733 177.584 0.060 0.000 1.176 97 A CA 1.073 53.187 52.037 0.127 0.000 0.631 97 A CB -1.013 18.119 19.000 0.220 0.000 0.814 97 A HN 0.278 nan 8.150 nan 0.000 0.446 98 F N 0.337 120.252 119.950 -0.059 0.000 2.186 98 F HA -0.079 4.453 4.527 0.008 0.000 0.299 98 F C 2.120 177.824 175.800 -0.161 0.000 1.090 98 F CA 1.917 59.839 58.000 -0.130 0.000 1.307 98 F CB -0.052 38.856 39.000 -0.154 0.000 1.019 98 F HN 0.109 nan 8.300 nan 0.000 0.489 99 K N 0.070 120.517 120.400 0.079 0.000 2.097 99 K HA -0.101 4.224 4.320 0.008 0.000 0.206 99 K C 2.210 178.731 176.600 -0.131 0.000 1.049 99 K CA 1.181 57.465 56.287 -0.006 0.000 0.933 99 K CB -0.427 32.095 32.500 0.037 0.000 0.717 99 K HN 0.319 nan 8.250 nan 0.000 0.442 100 A N 1.295 124.035 122.820 -0.134 0.000 2.014 100 A HA 0.121 4.445 4.320 0.008 0.000 0.218 100 A C 1.129 178.548 177.584 -0.274 0.000 1.163 100 A CA 0.778 52.722 52.037 -0.156 0.000 0.652 100 A CB -0.337 18.606 19.000 -0.095 0.000 0.808 100 A HN 0.306 nan 8.150 nan 0.000 0.449 101 A N 0.534 123.074 122.820 -0.466 0.000 2.445 101 A HA 0.480 4.805 4.320 0.008 0.000 0.242 101 A C 0.843 178.138 177.584 -0.481 0.000 1.075 101 A CA 0.416 52.054 52.037 -0.665 0.000 0.777 101 A CB -0.290 17.977 19.000 -1.223 0.000 1.013 101 A HN 0.747 nan 8.150 nan 0.000 0.493 102 T N 0.075 114.409 114.554 -0.368 0.000 2.899 102 T HA 0.456 4.811 4.350 0.008 0.000 0.284 102 T C -1.901 172.665 174.700 -0.223 0.000 1.004 102 T CA -1.519 60.437 62.100 -0.241 0.000 1.043 102 T CB 0.940 69.716 68.868 -0.154 0.000 1.013 102 T HN 0.309 nan 8.240 nan 0.000 0.518 103 P HA -0.157 nan 4.420 nan 0.000 0.217 103 P C 1.533 178.807 177.300 -0.043 0.000 1.151 103 P CA 0.928 63.968 63.100 -0.099 0.000 0.849 103 P CB 0.079 31.741 31.700 -0.063 0.000 0.787 104 E N 0.337 120.522 120.200 -0.026 0.000 2.106 104 E HA -0.207 4.148 4.350 0.008 0.000 0.192 104 E C 1.688 178.348 176.600 0.101 0.000 0.984 104 E CA 1.266 57.694 56.400 0.046 0.000 0.806 104 E CB -0.239 29.487 29.700 0.044 0.000 0.750 104 E HN 0.339 nan 8.360 nan 0.000 0.458 105 E N 0.053 120.244 120.200 -0.015 0.000 2.268 105 E HA -0.095 4.260 4.350 0.008 0.000 0.195 105 E C 1.610 178.283 176.600 0.121 0.000 0.995 105 E CA 0.614 56.991 56.400 -0.037 0.000 0.836 105 E CB 0.110 29.682 29.700 -0.212 0.000 0.763 105 E HN 0.140 nan 8.360 nan 0.000 0.491 106 K N 0.219 120.640 120.400 0.036 0.000 2.404 106 K HA 0.161 4.485 4.320 0.008 0.000 0.194 106 K C 0.226 176.924 176.600 0.164 0.000 1.023 106 K CA -0.045 56.294 56.287 0.087 0.000 1.094 106 K CB 0.834 33.269 32.500 -0.107 0.000 0.841 106 K HN -0.109 nan 8.250 nan 0.000 0.523 110 H N 1.861 121.120 119.070 0.315 0.000 2.705 110 H HA 0.548 5.108 4.556 0.008 0.000 0.291 110 H C -0.212 175.379 175.328 0.439 0.000 1.085 110 H CA 0.071 56.306 56.048 0.312 0.000 1.357 110 H CB 0.745 30.650 29.762 0.240 0.000 1.419 110 H HN 0.267 nan 8.280 nan 0.000 0.462 111 W N 3.929 125.353 121.300 0.208 0.000 2.926 111 W HA 0.399 5.063 4.660 0.007 0.000 0.361 111 W C -2.517 174.111 176.519 0.181 0.000 1.195 111 W CA -1.624 55.794 57.345 0.121 0.000 1.177 111 W CB 0.296 29.745 29.460 -0.017 0.000 1.453 111 W HN 0.471 nan 8.180 nan 0.000 0.571 112 F N -0.156 119.742 119.950 -0.086 0.000 2.685 112 F HA 0.534 5.065 4.527 0.007 0.000 0.315 112 F C -0.847 174.887 175.800 -0.111 0.000 1.126 112 F CA -1.281 56.489 58.000 -0.383 0.000 0.950 112 F CB 1.000 39.902 39.000 -0.163 0.000 1.360 112 F HN 0.142 nan 8.300 nan 0.000 0.469 113 D N 2.175 122.610 120.400 0.059 0.000 2.352 113 D HA 0.211 4.855 4.640 0.008 0.000 0.245 113 D C 0.064 176.589 176.300 0.374 0.000 1.224 113 D CA 0.230 54.364 54.000 0.223 0.000 0.879 113 D CB 0.917 41.781 40.800 0.108 0.000 1.057 113 D HN 0.823 nan 8.370 nan 0.000 0.491 114 T N 1.027 115.748 114.554 0.278 0.000 2.813 114 T HA 0.310 4.664 4.350 0.008 0.000 0.297 114 T C -0.097 174.853 174.700 0.417 0.000 1.036 114 T CA -0.837 61.450 62.100 0.312 0.000 1.044 114 T CB 1.161 70.116 68.868 0.146 0.000 0.993 114 T HN 0.423 nan 8.240 nan 0.000 0.535 115 W N 1.577 122.989 121.300 0.187 0.000 3.573 115 W HA 0.562 5.226 4.660 0.006 0.000 0.306 115 W C -2.457 174.121 176.519 0.098 0.000 1.227 115 W CA -1.534 55.892 57.345 0.136 0.000 1.212 115 W CB 1.308 30.843 29.460 0.125 0.000 1.331 115 W HN 0.734 nan 8.180 nan 0.000 0.524 116 I N 5.299 125.862 120.570 -0.013 0.000 2.569 116 I HA 0.522 4.697 4.170 0.008 0.000 0.296 116 I C -0.189 175.939 176.117 0.019 0.000 1.028 116 I CA -1.033 60.277 61.300 0.016 0.000 1.082 116 I CB 2.520 40.484 38.000 -0.060 0.000 1.264 116 I HN 0.335 nan 8.210 nan 0.000 0.429 117 R N 5.024 125.553 120.500 0.048 0.000 2.574 117 R HA 0.740 5.085 4.340 0.008 0.000 0.288 117 R C -2.153 174.125 176.300 -0.038 0.000 1.004 117 R CA -0.493 55.648 56.100 0.068 0.000 0.895 117 R CB 2.252 32.663 30.300 0.185 0.000 1.191 117 R HN 0.446 nan 8.270 nan 0.000 0.444 118 V N 3.506 123.406 119.914 -0.025 0.000 2.495 118 V HA 0.465 4.589 4.120 0.008 0.000 0.298 118 V C -0.524 175.582 176.094 0.021 0.000 1.031 118 V CA -0.654 61.628 62.300 -0.029 0.000 0.871 118 V CB 1.705 33.505 31.823 -0.038 0.000 0.988 118 V HN 0.831 nan 8.190 nan 0.000 0.432 119 E N 2.835 123.053 120.200 0.030 0.000 2.317 119 E HA 0.538 4.893 4.350 0.008 0.000 0.270 119 E C -0.640 175.989 176.600 0.049 0.000 0.885 119 E CA -0.889 55.529 56.400 0.030 0.000 0.760 119 E CB 3.090 32.779 29.700 -0.019 0.000 1.227 119 E HN 0.576 nan 8.360 nan 0.000 0.434 123 A N 3.008 125.831 122.820 0.005 0.000 2.540 123 A HA 0.604 4.928 4.320 0.008 0.000 0.239 123 A C 0.419 178.100 177.584 0.162 0.000 1.061 123 A CA 0.171 52.245 52.037 0.063 0.000 0.758 123 A CB -0.569 18.470 19.000 0.064 0.000 0.991 123 A HN 1.117 nan 8.150 nan 0.000 0.502 127 D N 0.667 120.892 120.400 -0.291 0.000 2.363 127 D HA -0.058 4.587 4.640 0.008 0.000 0.226 127 D C 1.051 177.250 176.300 -0.169 0.000 1.020 127 D CA 0.648 54.527 54.000 -0.202 0.000 0.892 127 D CB -0.061 40.656 40.800 -0.138 0.000 0.900 127 D HN 0.402 nan 8.370 nan 0.000 0.531 128 Q N -0.353 119.338 119.800 -0.181 0.000 2.319 128 Q HA 0.294 4.638 4.340 0.008 0.000 0.202 128 Q C 1.827 177.747 176.000 -0.133 0.000 0.896 128 Q CA -0.218 55.511 55.803 -0.124 0.000 0.942 128 Q CB 0.579 29.270 28.738 -0.079 0.000 1.083 128 Q HN 0.314 nan 8.270 nan 0.000 0.510 129 I N 0.775 121.229 120.570 -0.194 0.000 2.163 129 I HA -0.258 3.916 4.170 0.008 0.000 0.240 129 I C 2.386 178.392 176.117 -0.185 0.000 1.081 129 I CA 1.175 62.365 61.300 -0.183 0.000 1.353 129 I CB -0.247 37.605 38.000 -0.247 0.000 1.054 129 I HN 0.198 nan 8.210 nan 0.000 0.407 130 A N 0.624 123.331 122.820 -0.188 0.000 1.940 130 A HA -0.287 4.038 4.320 0.008 0.000 0.219 130 A C 2.357 179.859 177.584 -0.136 0.000 1.176 130 A CA 2.107 54.037 52.037 -0.178 0.000 0.631 130 A CB -0.574 18.338 19.000 -0.146 0.000 0.814 130 A HN 0.398 nan 8.150 nan 0.000 0.446 131 K N -0.327 120.006 120.400 -0.110 0.000 2.002 131 K HA -0.057 4.268 4.320 0.008 0.000 0.209 131 K C 2.163 178.720 176.600 -0.072 0.000 1.048 131 K CA 1.303 57.541 56.287 -0.080 0.000 0.930 131 K CB -0.401 32.057 32.500 -0.069 0.000 0.714 131 K HN 0.315 nan 8.250 nan 0.000 0.438 132 A N 1.024 123.800 122.820 -0.073 0.000 1.978 132 A HA -0.107 4.218 4.320 0.008 0.000 0.220 132 A C 2.308 179.861 177.584 -0.053 0.000 1.170 132 A CA 1.865 53.870 52.037 -0.053 0.000 0.636 132 A CB -0.812 18.165 19.000 -0.037 0.000 0.810 132 A HN 0.534 nan 8.150 nan 0.000 0.448 133 A N -0.106 122.657 122.820 -0.094 0.000 1.972 133 A HA -0.169 4.155 4.320 0.008 0.000 0.219 133 A C 2.058 179.617 177.584 -0.042 0.000 1.169 133 A CA 1.811 53.791 52.037 -0.096 0.000 0.635 133 A CB -0.368 18.428 19.000 -0.339 0.000 0.810 133 A HN 0.575 nan 8.150 nan 0.000 0.446 134 K N -0.416 119.954 120.400 -0.049 0.000 2.296 134 K HA 0.248 4.573 4.320 0.008 0.000 0.200 134 K C 0.964 177.552 176.600 -0.019 0.000 1.048 134 K CA 0.403 56.676 56.287 -0.023 0.000 0.966 134 K CB -0.146 32.338 32.500 -0.027 0.000 0.754 134 K HN 0.476 nan 8.250 nan 0.000 0.466 135 A N 1.736 124.539 122.820 -0.028 0.000 2.272 135 A HA 0.242 4.567 4.320 0.008 0.000 0.275 135 A C -0.396 177.172 177.584 -0.027 0.000 1.096 135 A CA -0.460 51.562 52.037 -0.026 0.000 0.822 135 A CB 0.354 19.336 19.000 -0.030 0.000 1.088 135 A HN 0.071 nan 8.150 nan 0.000 0.495 136 K N 0.780 121.165 120.400 -0.025 0.000 2.295 136 K HA 0.339 4.663 4.320 0.008 0.000 0.270 136 K C -2.299 174.281 176.600 -0.034 0.000 1.011 136 K CA -1.108 55.163 56.287 -0.027 0.000 0.953 136 K CB -0.187 32.300 32.500 -0.021 0.000 0.956 136 K HN 0.436 nan 8.250 nan 0.000 0.477 137 P HA -0.094 nan 4.420 nan 0.000 0.270 137 P C 0.198 177.476 177.300 -0.037 0.000 1.221 137 P CA -0.146 62.927 63.100 -0.044 0.000 0.788 137 P CB 0.515 32.192 31.700 -0.039 0.000 0.904 138 V N -0.780 119.108 119.914 -0.043 0.000 3.307 138 V HA 0.122 4.246 4.120 0.008 0.000 0.244 138 V C 0.577 176.655 176.094 -0.026 0.000 1.196 138 V CA 0.950 63.227 62.300 -0.038 0.000 1.132 138 V CB 0.033 31.825 31.823 -0.052 0.000 0.875 138 V HN 0.574 nan 8.190 nan 0.000 0.468 139 Q N 0.380 120.166 119.800 -0.023 0.000 2.352 139 Q HA 0.298 4.643 4.340 0.008 0.000 0.270 139 Q C -1.212 174.793 176.000 0.008 0.000 1.006 139 Q CA -0.577 55.223 55.803 -0.005 0.000 0.880 139 Q CB 2.170 30.909 28.738 0.001 0.000 1.392 139 Q HN 0.266 nan 8.270 nan 0.000 0.401 140 K N 4.381 124.791 120.400 0.017 0.000 2.276 140 K HA 0.275 4.599 4.320 0.008 0.000 0.285 140 K C 0.309 176.930 176.600 0.036 0.000 1.062 140 K CA -0.079 56.225 56.287 0.028 0.000 0.918 140 K CB 0.578 33.098 32.500 0.034 0.000 1.055 140 K HN 0.699 nan 8.250 nan 0.000 0.477 141 L N 1.982 123.231 121.223 0.043 0.000 2.168 141 L HA 0.178 4.523 4.340 0.008 0.000 0.203 141 L C 0.444 177.328 176.870 0.024 0.000 1.078 141 L CA 0.406 55.270 54.840 0.040 0.000 0.780 141 L CB 0.047 42.139 42.059 0.056 0.000 0.939 141 L HN 0.717 nan 8.230 nan 0.000 0.451 142 D N -2.075 118.337 120.400 0.019 0.000 2.648 142 D HA 0.291 4.936 4.640 0.008 0.000 0.244 142 D C -1.863 174.442 176.300 0.009 0.000 1.244 142 D CA -0.509 53.494 54.000 0.005 0.000 0.772 142 D CB 2.032 42.820 40.800 -0.019 0.000 1.379 142 D HN -0.187 nan 8.370 nan 0.000 0.428 143 D N 0.611 121.004 120.400 -0.012 0.000 2.738 143 D HA 0.468 5.112 4.640 0.008 0.000 0.237 143 D C -1.445 174.692 176.300 -0.272 0.000 1.123 143 D CA -0.293 53.669 54.000 -0.063 0.000 0.856 143 D CB 2.218 43.097 40.800 0.132 0.000 1.552 143 D HN 0.352 nan 8.370 nan 0.000 0.480 144 D N 0.450 120.543 120.400 -0.513 0.000 2.879 144 D HA 0.209 4.853 4.640 0.008 0.000 0.236 144 D C -0.106 175.674 176.300 -0.866 0.000 1.171 144 D CA -0.395 53.282 54.000 -0.537 0.000 0.868 144 D CB 2.238 42.878 40.800 -0.266 0.000 1.598 144 D HN 0.066 nan 8.370 nan 0.000 0.497 145 D N 1.092 121.048 120.400 -0.739 0.000 2.648 145 D HA 0.057 4.701 4.640 0.008 0.000 0.261 145 D C -0.168 176.030 176.300 -0.171 0.000 1.261 145 D CA 0.597 54.274 54.000 -0.538 0.000 1.011 145 D CB 0.401 40.989 40.800 -0.354 0.000 1.092 145 D HN 0.386 nan 8.370 nan 0.000 0.417 146 D N -0.209 120.132 120.400 -0.099 0.000 3.035 146 D HA 0.275 4.920 4.640 0.008 0.000 0.290 146 D C 0.796 177.105 176.300 0.015 0.000 1.360 146 D CA -0.048 53.967 54.000 0.024 0.000 0.862 146 D CB 0.773 41.623 40.800 0.084 0.000 1.078 146 D HN 0.269 nan 8.370 nan 0.000 0.487 147 G N 0.129 108.917 108.800 -0.021 0.000 2.777 147 G HA2 -0.110 3.855 3.960 0.008 0.000 0.211 147 G HA3 -0.110 3.855 3.960 0.008 0.000 0.211 147 G C 0.648 175.551 174.900 0.005 0.000 1.149 147 G CA -0.159 44.930 45.100 -0.018 0.000 0.785 147 G HN 0.134 nan 8.290 nan 0.000 0.536 148 D N 1.039 121.456 120.400 0.029 0.000 2.425 148 D HA 0.221 4.866 4.640 0.008 0.000 0.247 148 D C 0.404 176.720 176.300 0.028 0.000 1.147 148 D CA -0.052 53.971 54.000 0.039 0.000 0.879 148 D CB 1.038 41.882 40.800 0.073 0.000 1.179 148 D HN 0.254 nan 8.370 nan 0.000 0.456 149 D N 0.156 120.563 120.400 0.012 0.000 2.556 149 D HA -0.017 4.628 4.640 0.008 0.000 0.237 149 D C 1.140 177.436 176.300 -0.006 0.000 1.296 149 D CA 0.016 54.012 54.000 -0.006 0.000 0.807 149 D CB -0.385 40.404 40.800 -0.017 0.000 1.084 149 D HN 0.360 nan 8.370 nan 0.000 0.510 150 T N -3.184 111.384 114.554 0.023 0.000 3.031 150 T HA 0.066 4.421 4.350 0.008 0.000 0.254 150 T C 0.413 175.167 174.700 0.090 0.000 1.060 150 T CA 0.070 62.191 62.100 0.034 0.000 1.135 150 T CB -0.413 68.477 68.868 0.037 0.000 0.896 150 T HN 0.231 nan 8.240 nan 0.000 0.472 151 Y N 1.877 122.158 120.300 -0.032 0.000 2.328 151 Y HA 0.488 5.042 4.550 0.007 0.000 0.337 151 Y C 0.053 175.918 175.900 -0.060 0.000 0.966 151 Y CA -1.539 56.537 58.100 -0.040 0.000 1.136 151 Y CB 1.185 39.621 38.460 -0.039 0.000 1.170 151 Y HN -0.109 nan 8.280 nan 0.000 0.470 152 K N 5.305 125.327 120.400 -0.630 0.000 2.237 152 K HA -0.010 4.315 4.320 0.008 0.000 0.283 152 K C -0.598 175.473 176.600 -0.881 0.000 1.080 152 K CA 0.062 56.007 56.287 -0.570 0.000 0.965 152 K CB 0.083 32.354 32.500 -0.381 0.000 1.098 152 K HN 0.640 nan 8.250 nan 0.000 0.434 153 E N 3.419 123.268 120.200 -0.585 0.000 2.152 153 E HA 0.023 4.378 4.350 0.008 0.000 0.285 153 E C -0.485 175.872 176.600 -0.405 0.000 1.043 153 E CA 0.291 56.405 56.400 -0.478 0.000 0.839 153 E CB 0.930 30.468 29.700 -0.270 0.000 1.069 153 E HN 0.553 nan 8.360 nan 0.000 0.399 154 E N 3.301 123.269 120.200 -0.387 0.000 2.641 154 E HA 0.142 4.497 4.350 0.008 0.000 0.224 154 E C 0.938 177.360 176.600 -0.296 0.000 0.951 154 E CA -0.040 56.181 56.400 -0.299 0.000 1.102 154 E CB 0.533 30.097 29.700 -0.227 0.000 1.091 154 E HN 0.387 nan 8.360 nan 0.000 0.507 155 R N 0.729 120.993 120.500 -0.392 0.000 2.236 155 R HA 0.049 4.394 4.340 0.008 0.000 0.208 155 R C 1.045 177.106 176.300 -0.399 0.000 1.036 155 R CA 0.929 56.821 56.100 -0.347 0.000 1.001 155 R CB 0.012 30.129 30.300 -0.304 0.000 0.896 155 R HN 0.310 nan 8.270 nan 0.000 0.464 156 H N -3.048 115.762 119.070 -0.433 0.000 2.863 156 H HA 0.216 4.776 4.556 0.007 0.000 0.274 156 H C -1.119 173.933 175.328 -0.460 0.000 1.457 156 H CA -1.178 54.556 56.048 -0.523 0.000 1.151 156 H CB 0.077 29.186 29.762 -1.089 0.000 1.844 156 H HN -0.265 nan 8.280 nan 0.000 0.562 157 N N 0.768 119.318 118.700 -0.251 0.000 2.345 157 N HA -0.005 4.740 4.740 0.008 0.000 0.243 157 N C -0.289 174.961 175.510 -0.434 0.000 1.246 157 N CA 0.185 52.951 53.050 -0.474 0.000 0.863 157 N CB 0.462 38.388 38.487 -0.935 0.000 1.096 157 N HN 0.360 nan 8.380 nan 0.000 0.446 158 K N 2.434 122.657 120.400 -0.295 0.000 2.121 158 K HA 0.031 4.356 4.320 0.008 0.000 0.235 158 K C 0.004 176.690 176.600 0.143 0.000 1.200 158 K CA 0.218 56.454 56.287 -0.085 0.000 1.115 158 K CB -0.193 32.275 32.500 -0.054 0.000 1.474 158 K HN 0.606 nan 8.250 nan 0.000 0.295 159 Y N 0.110 120.528 120.300 0.197 0.000 2.555 159 Y HA 0.088 4.643 4.550 0.008 0.000 0.259 159 Y C 0.419 176.419 175.900 0.167 0.000 1.179 159 Y CA -1.096 57.112 58.100 0.180 0.000 1.230 159 Y CB 0.499 39.116 38.460 0.262 0.000 1.146 159 Y HN 0.355 nan 8.280 nan 0.000 0.526 160 N N 0.990 119.865 118.700 0.293 0.000 2.482 160 N HA 0.076 4.820 4.740 0.008 0.000 0.260 160 N C -0.301 175.286 175.510 0.128 0.000 1.236 160 N CA 0.232 53.403 53.050 0.201 0.000 0.938 160 N CB 1.204 39.795 38.487 0.173 0.000 1.128 160 N HN -0.031 nan 8.380 nan 0.000 0.448 161 S N 0.719 116.478 115.700 0.098 0.000 2.565 161 S HA 0.645 5.120 4.470 0.008 0.000 0.290 161 S C -0.362 174.261 174.600 0.038 0.000 1.150 161 S CA -0.629 57.594 58.200 0.039 0.000 1.058 161 S CB 1.140 64.356 63.200 0.027 0.000 1.032 161 S HN 0.446 nan 8.310 nan 0.000 0.510 162 L N 2.090 123.312 121.223 -0.001 0.000 2.543 162 L HA 0.666 5.011 4.340 0.008 0.000 0.265 162 L C -0.907 175.949 176.870 -0.023 0.000 0.945 162 L CA 0.188 55.032 54.840 0.007 0.000 0.869 162 L CB 2.210 44.278 42.059 0.014 0.000 1.294 162 L HN 0.687 nan 8.230 nan 0.000 0.405 163 T N 4.514 119.058 114.554 -0.017 0.000 2.916 163 T HA 0.642 4.997 4.350 0.008 0.000 0.298 163 T C -1.200 173.494 174.700 -0.010 0.000 1.031 163 T CA -0.535 61.547 62.100 -0.030 0.000 0.993 163 T CB 1.058 69.890 68.868 -0.060 0.000 1.045 163 T HN 0.685 nan 8.240 nan 0.000 0.454 164 R N 4.207 124.707 120.500 0.001 0.000 2.409 164 R HA 0.527 4.871 4.340 0.008 0.000 0.313 164 R C -0.668 175.640 176.300 0.012 0.000 0.953 164 R CA -0.661 55.455 56.100 0.027 0.000 0.849 164 R CB 1.505 31.842 30.300 0.062 0.000 1.171 164 R HN 0.560 nan 8.270 nan 0.000 0.458 165 I N 4.860 125.428 120.570 -0.003 0.000 2.304 165 I HA 0.263 4.438 4.170 0.008 0.000 0.291 165 I C 0.075 176.193 176.117 0.003 0.000 1.018 165 I CA -0.145 61.146 61.300 -0.014 0.000 1.260 165 I CB 0.734 38.702 38.000 -0.052 0.000 1.390 165 I HN 0.569 nan 8.210 nan 0.000 0.475 166 K N 5.810 126.221 120.400 0.018 0.000 2.571 166 K HA 0.693 5.018 4.320 0.008 0.000 0.289 166 K C -1.285 175.336 176.600 0.034 0.000 1.028 166 K CA -0.947 55.362 56.287 0.036 0.000 0.895 166 K CB 1.641 34.182 32.500 0.068 0.000 1.534 166 K HN 0.293 nan 8.250 nan 0.000 0.421 180 I N -1.480 119.099 120.570 0.015 0.000 2.752 180 I HA 0.256 4.431 4.170 0.008 0.000 0.287 180 I C 0.571 176.697 176.117 0.015 0.000 1.188 180 I CA 0.093 61.403 61.300 0.016 0.000 1.427 180 I CB 0.638 38.649 38.000 0.018 0.000 1.365 180 I HN 0.190 nan 8.210 nan 0.000 0.585 181 D N 4.071 124.480 120.400 0.016 0.000 2.400 181 D HA -0.011 4.633 4.640 0.008 0.000 0.238 181 D C 1.340 177.651 176.300 0.018 0.000 1.157 181 D CA 0.451 54.461 54.000 0.016 0.000 0.889 181 D CB 1.472 42.282 40.800 0.016 0.000 1.199 181 D HN 0.785 nan 8.370 nan 0.000 0.436 182 T N 0.125 114.690 114.554 0.018 0.000 3.007 182 T HA -0.182 4.172 4.350 0.008 0.000 0.270 182 T C 1.395 176.113 174.700 0.030 0.000 1.107 182 T CA 1.102 63.216 62.100 0.022 0.000 1.118 182 T CB -0.239 68.641 68.868 0.019 0.000 0.889 182 T HN 0.592 nan 8.240 nan 0.000 0.506 183 K N 2.047 122.464 120.400 0.027 0.000 2.551 183 K HA 0.081 4.405 4.320 0.008 0.000 0.192 183 K C 1.583 178.201 176.600 0.031 0.000 1.027 183 K CA 0.333 56.640 56.287 0.033 0.000 1.059 183 K CB 0.025 32.541 32.500 0.027 0.000 0.831 183 K HN 0.463 nan 8.250 nan 0.000 0.508 184 K N 0.841 121.255 120.400 0.024 0.000 2.586 184 K HA 0.134 4.458 4.320 0.008 0.000 0.198 184 K C -0.641 175.962 176.600 0.005 0.000 1.170 184 K CA -0.339 55.954 56.287 0.010 0.000 1.069 184 K CB 0.257 32.761 32.500 0.008 0.000 0.944 184 K HN 0.119 nan 8.250 nan 0.000 0.572 185 L N 2.828 124.063 121.223 0.020 0.000 2.282 185 L HA 0.346 4.690 4.340 0.008 0.000 0.287 185 L C 0.194 177.078 176.870 0.024 0.000 1.075 185 L CA -0.599 54.250 54.840 0.016 0.000 0.839 185 L CB 0.624 42.697 42.059 0.024 0.000 1.219 185 L HN 0.051 nan 8.230 nan 0.000 0.434 186 L N 5.416 126.615 121.223 -0.040 0.000 2.437 186 L HA 0.123 4.467 4.340 0.008 0.000 0.243 186 L C 0.645 177.481 176.870 -0.057 0.000 1.346 186 L CA -0.440 54.326 54.840 -0.123 0.000 1.233 186 L CB -0.386 41.503 42.059 -0.283 0.000 1.436 186 L HN 0.477 nan 8.230 nan 0.000 0.416 187 V N -1.133 118.807 119.914 0.043 0.000 3.441 187 V HA 0.299 4.424 4.120 0.008 0.000 0.300 187 V C 0.909 176.986 176.094 -0.028 0.000 1.062 187 V CA -1.073 61.222 62.300 -0.007 0.000 1.064 187 V CB 0.686 32.510 31.823 0.000 0.000 1.197 187 V HN 0.665 nan 8.190 nan 0.000 0.451 188 R N 0.921 121.348 120.500 -0.121 0.000 2.523 188 R HA 0.427 4.772 4.340 0.008 0.000 0.281 188 R C 0.235 176.377 176.300 -0.264 0.000 0.969 188 R CA 1.303 57.249 56.100 -0.256 0.000 1.093 188 R CB -0.718 29.470 30.300 -0.185 0.000 0.917 188 R HN 1.589 nan 8.270 nan 0.000 0.408 189 G N 2.582 111.069 108.800 -0.522 0.000 2.341 189 G HA2 0.185 4.150 3.960 0.008 0.000 0.293 189 G HA3 0.185 4.150 3.960 0.008 0.000 0.293 189 G C -2.194 172.528 174.900 -0.297 0.000 1.298 189 G CA -0.826 44.048 45.100 -0.377 0.000 0.868 189 G HN 0.574 nan 8.290 nan 0.000 0.540 190 L N 0.139 121.303 121.223 -0.099 0.000 2.309 190 L HA 0.870 5.214 4.340 0.008 0.000 0.282 190 L C -1.204 175.492 176.870 -0.289 0.000 1.036 190 L CA -1.045 53.846 54.840 0.084 0.000 0.806 190 L CB 0.818 43.004 42.059 0.211 0.000 1.220 190 L HN 0.549 nan 8.230 nan 0.000 0.429 191 Y N 3.958 124.316 120.300 0.095 0.000 2.462 191 Y HA 0.609 5.161 4.550 0.004 0.000 0.346 191 Y C -0.167 175.743 175.900 0.018 0.000 0.976 191 Y CA -0.732 57.383 58.100 0.026 0.000 1.044 191 Y CB 1.739 40.184 38.460 -0.025 0.000 1.230 191 Y HN 0.498 nan 8.280 nan 0.000 0.455 192 R N 3.474 124.005 120.500 0.052 0.000 2.387 192 R HA 0.649 4.994 4.340 0.008 0.000 0.314 192 R C -1.654 174.546 176.300 -0.167 0.000 0.958 192 R CA -0.516 55.476 56.100 -0.180 0.000 0.846 192 R CB 0.801 30.899 30.300 -0.337 0.000 1.147 192 R HN 0.775 nan 8.270 nan 0.000 0.447 193 I N 2.914 123.349 120.570 -0.225 0.000 2.339 193 I HA 0.201 4.375 4.170 0.008 0.000 0.290 193 I C -0.225 175.704 176.117 -0.313 0.000 0.994 193 I CA -0.446 60.677 61.300 -0.296 0.000 1.191 193 I CB 2.055 39.824 38.000 -0.386 0.000 1.343 193 I HN 0.502 nan 8.210 nan 0.000 0.458 194 S N 6.450 122.013 115.700 -0.228 0.000 2.410 194 S HA 0.454 4.928 4.470 0.008 0.000 0.304 194 S C -0.461 174.010 174.600 -0.214 0.000 1.095 194 S CA -0.443 57.737 58.200 -0.034 0.000 1.089 194 S CB 0.055 63.333 63.200 0.129 0.000 0.968 194 S HN 0.241 nan 8.310 nan 0.000 0.480 195 F N 2.503 122.540 119.950 0.145 0.000 2.375 195 F HA 0.457 4.990 4.527 0.010 0.000 0.362 195 F C 1.069 176.902 175.800 0.054 0.000 1.129 195 F CA -0.215 57.834 58.000 0.081 0.000 1.154 195 F CB 1.021 40.046 39.000 0.041 0.000 1.205 195 F HN 0.449 nan 8.300 nan 0.000 0.513 196 T N 0.879 115.577 114.554 0.240 0.000 2.565 196 T HA 0.699 5.054 4.350 0.008 0.000 0.266 196 T C -0.523 174.326 174.700 0.247 0.000 0.905 196 T CA -0.285 61.909 62.100 0.157 0.000 1.122 196 T CB 1.382 70.289 68.868 0.064 0.000 1.437 196 T HN 0.539 nan 8.240 nan 0.000 0.506 197 T N -0.729 113.903 114.554 0.130 0.000 2.907 197 T HA 0.459 4.814 4.350 0.008 0.000 0.292 197 T C 0.316 175.099 174.700 0.138 0.000 1.043 197 T CA -0.599 61.623 62.100 0.203 0.000 1.003 197 T CB 1.285 70.140 68.868 -0.021 0.000 1.084 197 T HN 0.619 nan 8.240 nan 0.000 0.483 198 Y N 2.287 122.695 120.300 0.180 0.000 2.200 198 Y HA 0.238 4.793 4.550 0.007 0.000 0.290 198 Y C 1.114 176.956 175.900 -0.096 0.000 1.137 198 Y CA 1.106 59.264 58.100 0.097 0.000 1.163 198 Y CB 0.074 38.633 38.460 0.165 0.000 0.988 198 Y HN 0.671 nan 8.280 nan 0.000 0.518 199 K N 1.926 122.289 120.400 -0.062 0.000 2.234 199 K HA 0.245 4.570 4.320 0.008 0.000 0.282 199 K C -2.681 173.786 176.600 -0.220 0.000 1.039 199 K CA -2.289 53.892 56.287 -0.177 0.000 0.928 199 K CB 0.820 33.308 32.500 -0.021 0.000 1.039 199 K HN -0.009 nan 8.250 nan 0.000 0.470 200 P HA 0.187 nan 4.420 nan 0.000 0.274 200 P C -0.143 177.062 177.300 -0.158 0.000 1.231 200 P CA 0.088 63.061 63.100 -0.213 0.000 0.790 200 P CB 1.024 32.600 31.700 -0.207 0.000 0.951 201 G N 1.054 109.766 108.800 -0.147 0.000 2.584 201 G HA2 -0.153 3.811 3.960 0.008 0.000 0.229 201 G HA3 -0.153 3.811 3.960 0.008 0.000 0.229 201 G C -0.890 173.935 174.900 -0.125 0.000 1.320 201 G CA -0.687 44.342 45.100 -0.120 0.000 0.891 201 G HN 0.509 nan 8.290 nan 0.000 0.573 202 E N -0.374 119.764 120.200 -0.103 0.000 2.360 202 E HA 0.512 4.867 4.350 0.008 0.000 0.269 202 E C 0.085 176.610 176.600 -0.125 0.000 1.022 202 E CA -0.037 56.300 56.400 -0.105 0.000 0.887 202 E CB 1.693 31.349 29.700 -0.073 0.000 0.990 202 E HN 0.659 nan 8.360 nan 0.000 0.426 203 V N 2.623 122.437 119.914 -0.168 0.000 3.159 203 V HA 0.435 4.559 4.120 0.008 0.000 0.308 203 V C -0.755 175.220 176.094 -0.198 0.000 1.190 203 V CA -0.800 61.377 62.300 -0.205 0.000 1.037 203 V CB 2.845 34.450 31.823 -0.363 0.000 1.060 203 V HN 0.558 nan 8.190 nan 0.000 0.437 204 K N 1.248 121.578 120.400 -0.117 0.000 2.513 204 K HA 0.745 5.070 4.320 0.008 0.000 0.251 204 K C -0.625 176.018 176.600 0.072 0.000 0.939 204 K CA 0.236 56.469 56.287 -0.089 0.000 0.793 204 K CB 1.978 34.468 32.500 -0.017 0.000 1.241 204 K HN 1.270 nan 8.250 nan 0.000 0.431 205 G N 1.124 109.877 108.800 -0.079 0.000 2.345 205 G HA2 0.079 4.044 3.960 0.008 0.000 0.310 205 G HA3 0.079 4.044 3.960 0.008 0.000 0.310 205 G C -1.217 173.806 174.900 0.206 0.000 1.476 205 G CA -0.514 44.701 45.100 0.192 0.000 0.978 205 G HN 0.663 nan 8.290 nan 0.000 0.656 206 S N -0.950 115.001 115.700 0.419 0.000 2.632 206 S HA 0.917 5.391 4.470 0.008 0.000 0.267 206 S C -0.277 174.557 174.600 0.391 0.000 1.276 206 S CA 0.188 58.668 58.200 0.467 0.000 0.998 206 S CB 1.265 64.743 63.200 0.463 0.000 0.953 206 S HN 2.015 nan 8.310 nan 0.000 0.547 207 F N -1.461 118.585 119.950 0.160 0.000 2.678 207 F HA 0.749 5.281 4.527 0.008 0.000 0.308 207 F C -1.456 174.198 175.800 -0.244 0.000 1.118 207 F CA -1.375 56.595 58.000 -0.050 0.000 0.959 207 F CB 1.248 40.228 39.000 -0.033 0.000 1.305 207 F HN 0.585 nan 8.300 nan 0.000 0.443 208 V N 2.691 122.489 119.914 -0.193 0.000 2.444 208 V HA 0.897 5.022 4.120 0.008 0.000 0.294 208 V C -0.770 175.140 176.094 -0.306 0.000 1.022 208 V CA -0.226 61.718 62.300 -0.592 0.000 0.850 208 V CB 0.981 32.295 31.823 -0.849 0.000 0.992 208 V HN 1.391 nan 8.190 nan 0.000 0.426 209 A N 4.944 127.540 122.820 -0.373 0.000 2.312 209 A HA 0.907 5.232 4.320 0.008 0.000 0.326 209 A C -0.098 177.336 177.584 -0.250 0.000 1.172 209 A CA -0.439 51.354 52.037 -0.407 0.000 0.821 209 A CB 1.461 19.766 19.000 -1.158 0.000 1.166 209 A HN 0.939 nan 8.150 nan 0.000 0.493 210 S N 0.141 115.788 115.700 -0.088 0.000 2.521 210 S HA 0.651 5.126 4.470 0.008 0.000 0.295 210 S C -0.880 173.755 174.600 0.058 0.000 1.098 210 S CA -0.486 57.702 58.200 -0.021 0.000 0.999 210 S CB 1.716 64.901 63.200 -0.024 0.000 1.034 210 S HN 0.664 nan 8.310 nan 0.000 0.483 211 V N 1.831 121.762 119.914 0.028 0.000 2.588 211 V HA 0.850 4.975 4.120 0.008 0.000 0.304 211 V C 0.329 176.334 176.094 -0.148 0.000 1.042 211 V CA -0.517 61.772 62.300 -0.020 0.000 0.877 211 V CB 1.870 33.721 31.823 0.047 0.000 0.996 211 V HN 0.981 nan 8.190 nan 0.000 0.425 212 G N 3.866 112.423 108.800 -0.405 0.000 2.542 212 G HA2 0.783 4.748 3.960 0.008 0.000 0.311 212 G HA3 0.783 4.748 3.960 0.008 0.000 0.311 212 G C -1.543 172.845 174.900 -0.854 0.000 1.298 212 G CA -0.616 44.037 45.100 -0.745 0.000 0.973 212 G HN 0.581 nan 8.290 nan 0.000 0.487 213 L N 1.753 122.762 121.223 -0.357 0.000 2.376 213 L HA 0.339 4.684 4.340 0.008 0.000 0.275 213 L C -0.542 176.470 176.870 0.237 0.000 0.987 213 L CA -0.917 53.872 54.840 -0.084 0.000 0.828 213 L CB 2.404 44.441 42.059 -0.037 0.000 1.249 213 L HN 0.361 nan 8.230 nan 0.000 0.409 214 L N 4.575 126.005 121.223 0.345 0.000 2.415 214 L HA 0.394 4.739 4.340 0.008 0.000 0.269 214 L C -1.135 175.895 176.870 0.268 0.000 1.244 214 L CA 0.679 55.710 54.840 0.319 0.000 1.113 214 L CB -0.934 41.265 42.059 0.233 0.000 1.352 214 L HN 0.420 nan 8.230 nan 0.000 0.433 215 F N 3.733 123.714 119.950 0.050 0.000 2.690 215 F HA 0.441 4.972 4.527 0.007 0.000 0.311 215 F C -2.429 173.383 175.800 0.020 0.000 1.111 215 F CA -1.570 56.437 58.000 0.012 0.000 1.003 215 F CB 1.403 40.401 39.000 -0.003 0.000 1.283 215 F HN 0.149 nan 8.300 nan 0.000 0.442 216 P HA 0.159 nan 4.420 nan 0.000 0.261 216 P C -2.616 174.728 177.300 0.073 0.000 1.183 216 P CA -0.441 62.544 63.100 -0.193 0.000 0.761 216 P CB 0.074 31.551 31.700 -0.371 0.000 0.785 217 P HA 0.210 nan 4.420 nan 0.000 0.278 217 P C 0.487 177.849 177.300 0.104 0.000 1.266 217 P CA -0.051 63.124 63.100 0.126 0.000 0.807 217 P CB 0.571 32.328 31.700 0.094 0.000 1.094 218 G N 0.247 109.113 108.800 0.110 0.000 2.249 218 G HA2 -0.231 3.733 3.960 0.008 0.000 0.273 218 G HA3 -0.231 3.733 3.960 0.008 0.000 0.273 218 G C -0.230 174.723 174.900 0.088 0.000 1.036 218 G CA -0.108 45.045 45.100 0.088 0.000 0.824 218 G HN 0.464 nan 8.290 nan 0.000 0.504 219 I N 0.893 121.534 120.570 0.118 0.000 2.428 219 I HA 0.256 4.431 4.170 0.008 0.000 0.279 219 I C -2.167 174.022 176.117 0.120 0.000 1.040 219 I CA -2.449 58.918 61.300 0.113 0.000 1.171 219 I CB 1.772 39.851 38.000 0.131 0.000 1.312 219 I HN -0.171 nan 8.210 nan 0.000 0.470 220 P HA 0.002 nan 4.420 nan 0.000 0.258 220 P C 1.026 178.387 177.300 0.101 0.000 1.172 220 P CA 0.883 64.039 63.100 0.092 0.000 0.762 220 P CB 0.514 32.255 31.700 0.069 0.000 0.764 221 G N 1.695 110.568 108.800 0.121 0.000 2.179 221 G HA2 -0.280 3.685 3.960 0.008 0.000 0.260 221 G HA3 -0.280 3.685 3.960 0.008 0.000 0.260 221 G C 0.652 175.629 174.900 0.129 0.000 0.977 221 G CA 0.290 45.472 45.100 0.137 0.000 0.641 221 G HN 0.438 nan 8.290 nan 0.000 0.533 222 V N -0.101 119.887 119.914 0.124 0.000 3.137 222 V HA 0.275 4.400 4.120 0.008 0.000 0.236 222 V C 1.589 177.721 176.094 0.064 0.000 1.260 222 V CA 1.289 63.658 62.300 0.115 0.000 1.244 222 V CB 0.598 32.541 31.823 0.200 0.000 1.016 222 V HN 0.323 nan 8.190 nan 0.000 0.477 223 S N 2.000 117.801 115.700 0.168 0.000 2.580 223 S HA 0.392 4.867 4.470 0.008 0.000 0.274 223 S C -2.386 172.231 174.600 0.029 0.000 1.329 223 S CA -0.606 57.694 58.200 0.167 0.000 1.036 223 S CB 0.952 64.298 63.200 0.243 0.000 0.919 223 S HN 0.224 nan 8.310 nan 0.000 0.515 224 P HA 0.275 nan 4.420 nan 0.000 0.269 224 P C -1.043 176.314 177.300 0.096 0.000 1.215 224 P CA -0.150 62.929 63.100 -0.034 0.000 0.780 224 P CB 0.356 32.009 31.700 -0.078 0.000 0.898 225 L N 2.580 123.904 121.223 0.169 0.000 2.386 225 L HA 0.581 4.926 4.340 0.008 0.000 0.271 225 L C -0.134 176.861 176.870 0.208 0.000 0.993 225 L CA -0.648 54.313 54.840 0.202 0.000 0.819 225 L CB 1.615 43.824 42.059 0.250 0.000 1.294 225 L HN 0.224 nan 8.230 nan 0.000 0.414 226 I N 2.169 122.846 120.570 0.179 0.000 2.545 226 I HA 0.546 4.721 4.170 0.008 0.000 0.292 226 I C -0.809 175.436 176.117 0.213 0.000 1.040 226 I CA -0.582 60.824 61.300 0.178 0.000 1.068 226 I CB 2.098 40.162 38.000 0.106 0.000 1.251 226 I HN 0.569 nan 8.210 nan 0.000 0.424 227 H N 2.608 121.764 119.070 0.143 0.000 3.042 227 H HA 0.209 4.769 4.556 0.007 0.000 0.346 227 H C -0.075 175.356 175.328 0.171 0.000 1.294 227 H CA -0.203 55.918 56.048 0.122 0.000 1.141 227 H CB 2.485 32.310 29.762 0.106 0.000 1.872 227 H HN 0.624 nan 8.280 nan 0.000 0.541 228 S N 1.352 117.205 115.700 0.255 0.000 2.478 228 S HA -0.008 4.467 4.470 0.008 0.000 0.222 228 S C 0.659 175.557 174.600 0.497 0.000 1.008 228 S CA -0.065 58.300 58.200 0.274 0.000 0.928 228 S CB 0.256 63.441 63.200 -0.026 0.000 0.781 228 S HN 0.533 nan 8.310 nan 0.000 0.518 229 N N 2.017 121.066 118.700 0.581 0.000 2.444 229 N HA 0.291 5.035 4.740 0.008 0.000 0.262 229 N C -2.491 172.993 175.510 -0.042 0.000 0.974 229 N CA -1.915 51.261 53.050 0.210 0.000 0.933 229 N CB 2.002 40.548 38.487 0.099 0.000 1.137 229 N HN -0.083 nan 8.380 nan 0.000 0.498 230 P HA -0.071 nan 4.420 nan 0.000 0.216 230 P C 0.590 177.727 177.300 -0.270 0.000 1.153 230 P CA 1.241 64.076 63.100 -0.442 0.000 0.848 230 P CB 0.510 31.810 31.700 -0.667 0.000 0.787 231 E N -0.361 119.715 120.200 -0.207 0.000 2.051 231 E HA -0.218 4.136 4.350 0.008 0.000 0.192 231 E C 2.051 178.535 176.600 -0.192 0.000 0.991 231 E CA 1.263 57.560 56.400 -0.170 0.000 0.799 231 E CB -0.762 28.866 29.700 -0.119 0.000 0.748 231 E HN 0.236 nan 8.360 nan 0.000 0.449 232 E N 0.292 120.340 120.200 -0.254 0.000 2.077 232 E HA -0.162 4.192 4.350 0.008 0.000 0.193 232 E C 1.844 178.258 176.600 -0.310 0.000 0.989 232 E CA 0.639 56.832 56.400 -0.346 0.000 0.800 232 E CB -0.292 29.009 29.700 -0.664 0.000 0.746 232 E HN 0.214 nan 8.360 nan 0.000 0.452 233 L N 0.962 122.018 121.223 -0.278 0.000 2.042 233 L HA -0.197 4.147 4.340 0.008 0.000 0.210 233 L C 2.449 179.233 176.870 -0.144 0.000 1.076 233 L CA 2.369 57.143 54.840 -0.110 0.000 0.749 233 L CB -0.894 41.166 42.059 0.001 0.000 0.893 233 L HN 0.332 nan 8.230 nan 0.000 0.432 234 Q N -0.309 119.374 119.800 -0.194 0.000 2.030 234 Q HA -0.312 4.033 4.340 0.008 0.000 0.204 234 Q C 2.396 178.281 176.000 -0.192 0.000 0.986 234 Q CA 2.389 58.054 55.803 -0.230 0.000 0.843 234 Q CB -0.288 28.322 28.738 -0.213 0.000 0.904 234 Q HN 0.575 nan 8.270 nan 0.000 0.420 235 K N -0.191 120.118 120.400 -0.152 0.000 2.044 235 K HA -0.261 4.064 4.320 0.008 0.000 0.210 235 K C 2.109 178.653 176.600 -0.093 0.000 1.049 235 K CA 2.122 58.340 56.287 -0.114 0.000 0.927 235 K CB -0.059 32.382 32.500 -0.099 0.000 0.713 235 K HN 0.382 nan 8.250 nan 0.000 0.443 236 Q N -0.500 119.251 119.800 -0.082 0.000 2.123 236 Q HA -0.079 4.266 4.340 0.008 0.000 0.199 236 Q C 2.159 178.133 176.000 -0.044 0.000 0.966 236 Q CA 1.205 56.986 55.803 -0.035 0.000 0.845 236 Q CB -0.085 28.659 28.738 0.010 0.000 0.907 236 Q HN 0.429 nan 8.270 nan 0.000 0.439 237 A N 1.028 123.782 122.820 -0.111 0.000 1.902 237 A HA -0.164 4.161 4.320 0.008 0.000 0.217 237 A C 2.042 179.517 177.584 -0.181 0.000 1.181 237 A CA 1.053 52.975 52.037 -0.191 0.000 0.623 237 A CB -0.572 18.108 19.000 -0.534 0.000 0.818 237 A HN 0.273 nan 8.150 nan 0.000 0.443 238 I N -0.323 120.136 120.570 -0.184 0.000 2.142 238 I HA -0.281 3.894 4.170 0.008 0.000 0.240 238 I C 3.021 179.097 176.117 -0.069 0.000 1.078 238 I CA 1.122 62.341 61.300 -0.135 0.000 1.343 238 I CB -0.410 37.512 38.000 -0.129 0.000 1.046 238 I HN 0.354 nan 8.210 nan 0.000 0.405 239 A N 0.729 123.518 122.820 -0.052 0.000 1.948 239 A HA -0.236 4.089 4.320 0.008 0.000 0.220 239 A C 2.508 180.091 177.584 -0.001 0.000 1.177 239 A CA 2.078 54.101 52.037 -0.022 0.000 0.636 239 A CB -0.892 18.099 19.000 -0.015 0.000 0.815 239 A HN 0.478 nan 8.150 nan 0.000 0.449 240 A N -0.573 122.251 122.820 0.008 0.000 1.902 240 A HA -0.166 4.158 4.320 0.008 0.000 0.217 240 A C 1.981 179.593 177.584 0.047 0.000 1.181 240 A CA 1.597 53.658 52.037 0.040 0.000 0.623 240 A CB -0.446 18.596 19.000 0.071 0.000 0.818 240 A HN 0.620 nan 8.150 nan 0.000 0.443 241 E N -0.952 119.269 120.200 0.035 0.000 2.152 241 E HA -0.162 4.193 4.350 0.008 0.000 0.192 241 E C 2.000 178.615 176.600 0.025 0.000 0.983 241 E CA 1.006 57.432 56.400 0.043 0.000 0.818 241 E CB -0.049 29.675 29.700 0.039 0.000 0.758 241 E HN 0.651 nan 8.360 nan 0.000 0.467 242 E N 0.739 120.944 120.200 0.008 0.000 2.077 242 E HA -0.167 4.188 4.350 0.008 0.000 0.193 242 E C 2.033 178.642 176.600 0.014 0.000 0.989 242 E CA 1.256 57.659 56.400 0.005 0.000 0.800 242 E CB -0.216 29.480 29.700 -0.005 0.000 0.746 242 E HN 0.042 nan 8.360 nan 0.000 0.452 243 S N -0.657 115.054 115.700 0.019 0.000 2.370 243 S HA -0.168 4.307 4.470 0.008 0.000 0.226 243 S C 1.906 176.524 174.600 0.030 0.000 1.033 243 S CA 1.281 59.496 58.200 0.025 0.000 1.011 243 S CB -0.340 62.878 63.200 0.030 0.000 0.852 243 S HN 0.312 nan 8.310 nan 0.000 0.457 244 L N 1.357 122.603 121.223 0.038 0.000 2.056 244 L HA 0.093 4.438 4.340 0.008 0.000 0.207 244 L C 2.259 179.150 176.870 0.035 0.000 1.078 244 L CA 1.884 56.750 54.840 0.043 0.000 0.749 244 L CB -0.776 41.318 42.059 0.057 0.000 0.901 244 L HN 0.193 nan 8.230 nan 0.000 0.433 245 K N -0.233 120.185 120.400 0.030 0.000 2.000 245 K HA -0.291 4.034 4.320 0.008 0.000 0.218 245 K C 2.260 178.871 176.600 0.020 0.000 1.053 245 K CA 2.322 58.623 56.287 0.023 0.000 0.946 245 K CB -0.325 32.185 32.500 0.017 0.000 0.723 245 K HN 0.231 nan 8.250 nan 0.000 0.446 246 K N 0.204 120.614 120.400 0.017 0.000 2.044 246 K HA -0.211 4.114 4.320 0.008 0.000 0.210 246 K C 2.037 178.648 176.600 0.017 0.000 1.049 246 K CA 1.593 57.889 56.287 0.015 0.000 0.927 246 K CB -0.179 32.329 32.500 0.014 0.000 0.713 246 K HN 0.233 nan 8.250 nan 0.000 0.443 247 A N 0.457 123.290 122.820 0.021 0.000 2.019 247 A HA -0.049 4.276 4.320 0.008 0.000 0.219 247 A C 2.010 179.606 177.584 0.021 0.000 1.164 247 A CA 1.705 53.755 52.037 0.021 0.000 0.644 247 A CB -0.422 18.594 19.000 0.026 0.000 0.805 247 A HN 0.440 nan 8.150 nan 0.000 0.449 248 A N -0.469 122.364 122.820 0.022 0.000 2.278 248 A HA 0.472 4.796 4.320 0.008 0.000 0.212 248 A C 1.031 178.625 177.584 0.017 0.000 1.213 248 A CA 0.824 52.873 52.037 0.021 0.000 0.840 248 A CB -0.517 18.497 19.000 0.024 0.000 0.866 248 A HN 0.892 nan 8.150 nan 0.000 0.489 249 S N 0.000 115.709 115.700 0.015 0.000 2.498 249 S HA 0.000 4.475 4.470 0.008 0.000 0.327 249 S CA 0.000 58.207 58.200 0.012 0.000 1.107 249 S CB 0.000 63.207 63.200 0.011 0.000 0.593 249 S HN 0.000 nan 8.310 nan 0.000 0.517