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 3i0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFDMIEEKK DSVIVRNVEN FELKDIFDCG QCFRWHRQEN GNYIGIAFEK DATA SEQUENCE VVEVQKIGED VVIYNINEEE FKNVWSEYFD LYRDYGEIKK ELSRDPLLKK DATA SEQUENCE SVDFGEGIRI LRQDPFEILL SFIISANNRI PMIKKCINNI SEKAGKKLEY DATA SEQUENCE KGKIYYAFPT VDKLHEFTEK DFEECTAGFR AKYLKDTVDR IYNGELNLEY DATA SEQUENCE IKSLNDNECH EELKKFMGVG PQVADCIMLF SMQKYSAFPV DTWVKKAMMS DATA SEQUENCE LYVAPDVSLK KIRDFGREKF GSLSGFAQQY LFYYARENNI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.092 0.000 1.302 2 D N 2.765 123.265 120.400 0.167 0.000 2.690 2 D HA 0.472 5.115 4.640 0.004 0.000 0.236 2 D C -1.084 175.374 176.300 0.264 0.000 1.218 2 D CA 0.798 54.909 54.000 0.185 0.000 0.829 2 D CB -0.509 40.421 40.800 0.217 0.000 1.009 2 D HN 0.490 nan 8.370 nan 0.000 0.482 3 F N -2.623 117.341 119.950 0.025 0.000 2.773 3 F HA 0.382 4.912 4.527 0.004 0.000 0.314 3 F C -0.212 175.598 175.800 0.017 0.000 1.160 3 F CA -0.906 57.090 58.000 -0.006 0.000 0.920 3 F CB 1.154 40.145 39.000 -0.016 0.000 1.323 3 F HN -0.333 nan 8.300 nan 0.000 0.457 4 D N 0.347 120.736 120.400 -0.017 0.000 2.504 4 D HA 0.342 4.984 4.640 0.004 0.000 0.276 4 D C -0.044 176.245 176.300 -0.018 0.000 1.073 4 D CA 0.931 54.844 54.000 -0.145 0.000 0.905 4 D CB 0.857 41.622 40.800 -0.059 0.000 1.350 4 D HN 0.544 nan 8.370 nan 0.000 0.496 5 M N 0.636 120.341 119.600 0.175 0.000 2.721 5 M HA 0.300 4.783 4.480 0.004 0.000 0.271 5 M C -1.281 175.095 176.300 0.128 0.000 1.259 5 M CA -0.949 54.451 55.300 0.168 0.000 0.835 5 M CB 3.199 35.834 32.600 0.059 0.000 1.689 5 M HN -0.172 nan 8.290 nan 0.000 0.470 6 I N -1.184 119.396 120.570 0.017 0.000 2.969 6 I HA 0.672 4.844 4.170 0.004 0.000 0.307 6 I C -1.617 174.425 176.117 -0.124 0.000 1.149 6 I CA -0.612 60.586 61.300 -0.170 0.000 1.008 6 I CB 2.223 39.963 38.000 -0.434 0.000 1.232 6 I HN 0.765 nan 8.210 nan 0.000 0.435 7 E N 2.484 122.587 120.200 -0.163 0.000 2.244 7 E HA 0.257 4.609 4.350 0.004 0.000 0.260 7 E C -1.206 175.323 176.600 -0.118 0.000 0.884 7 E CA -0.477 55.859 56.400 -0.107 0.000 0.777 7 E CB 2.371 32.018 29.700 -0.089 0.000 1.197 7 E HN 0.653 nan 8.360 nan 0.000 0.416 8 E N 4.450 124.604 120.200 -0.076 0.000 2.180 8 E HA 0.109 4.462 4.350 0.004 0.000 0.283 8 E C -0.630 175.947 176.600 -0.039 0.000 1.061 8 E CA -0.022 56.344 56.400 -0.057 0.000 0.861 8 E CB 0.588 30.277 29.700 -0.017 0.000 1.056 8 E HN 0.273 nan 8.360 nan 0.000 0.407 9 K N 2.920 123.293 120.400 -0.044 0.000 2.416 9 K HA 0.198 4.521 4.320 0.004 0.000 0.244 9 K C 1.242 177.843 176.600 0.002 0.000 1.044 9 K CA -0.653 55.620 56.287 -0.023 0.000 0.972 9 K CB 0.888 33.369 32.500 -0.031 0.000 1.286 9 K HN 0.439 nan 8.250 nan 0.000 0.500 10 K N 0.510 120.920 120.400 0.017 0.000 2.057 10 K HA -0.153 4.170 4.320 0.004 0.000 0.207 10 K C 0.808 177.435 176.600 0.046 0.000 1.049 10 K CA 2.045 58.350 56.287 0.030 0.000 0.931 10 K CB -0.055 32.463 32.500 0.030 0.000 0.714 10 K HN 0.604 nan 8.250 nan 0.000 0.440 11 D N 0.456 120.896 120.400 0.066 0.000 2.431 11 D HA 0.043 4.685 4.640 0.004 0.000 0.213 11 D C 0.176 176.550 176.300 0.124 0.000 1.130 11 D CA -0.004 54.062 54.000 0.109 0.000 0.834 11 D CB 0.498 41.386 40.800 0.146 0.000 0.985 11 D HN 0.322 nan 8.370 nan 0.000 0.504 12 S N -1.629 114.093 115.700 0.036 0.000 2.714 12 S HA 0.582 5.054 4.470 0.004 0.000 0.280 12 S C -1.411 173.123 174.600 -0.110 0.000 1.200 12 S CA -0.829 57.337 58.200 -0.057 0.000 0.900 12 S CB 1.724 64.793 63.200 -0.218 0.000 1.235 12 S HN -0.050 nan 8.310 nan 0.000 0.512 13 V N 1.073 120.873 119.914 -0.191 0.000 2.686 13 V HA 0.534 4.657 4.120 0.004 0.000 0.306 13 V C -1.069 174.838 176.094 -0.311 0.000 1.065 13 V CA -0.570 61.597 62.300 -0.222 0.000 0.894 13 V CB 1.534 33.227 31.823 -0.216 0.000 1.004 13 V HN 0.815 nan 8.190 nan 0.000 0.424 14 I N 4.517 124.911 120.570 -0.294 0.000 2.321 14 I HA 0.434 4.607 4.170 0.004 0.000 0.291 14 I C -0.450 175.461 176.117 -0.344 0.000 0.998 14 I CA -0.801 60.320 61.300 -0.297 0.000 1.227 14 I CB 1.823 39.697 38.000 -0.211 0.000 1.368 14 I HN 0.270 nan 8.210 nan 0.000 0.466 15 V N 6.951 126.631 119.914 -0.389 0.000 2.364 15 V HA 0.397 4.519 4.120 0.004 0.000 0.272 15 V C 0.359 176.310 176.094 -0.238 0.000 1.036 15 V CA -0.792 61.265 62.300 -0.405 0.000 0.880 15 V CB 0.896 32.401 31.823 -0.529 0.000 0.991 15 V HN 0.618 nan 8.190 nan 0.000 0.460 16 R N 3.094 123.529 120.500 -0.109 0.000 2.532 16 R HA 0.380 4.722 4.340 0.004 0.000 0.272 16 R C 0.524 176.828 176.300 0.007 0.000 1.032 16 R CA -0.630 55.437 56.100 -0.055 0.000 1.089 16 R CB 0.102 30.383 30.300 -0.031 0.000 1.098 16 R HN 0.868 nan 8.270 nan 0.000 0.526 17 N N -1.167 117.521 118.700 -0.020 0.000 2.727 17 N HA -0.172 4.571 4.740 0.004 0.000 0.249 17 N C -0.722 174.798 175.510 0.016 0.000 1.048 17 N CA 0.193 53.241 53.050 -0.002 0.000 0.714 17 N CB -0.996 37.497 38.487 0.009 0.000 0.959 17 N HN 0.221 nan 8.380 nan 0.000 0.544 18 V N 0.339 120.231 119.914 -0.036 0.000 2.614 18 V HA 0.205 4.328 4.120 0.004 0.000 0.291 18 V C 0.748 176.836 176.094 -0.009 0.000 1.049 18 V CA 0.294 62.568 62.300 -0.043 0.000 1.038 18 V CB 1.433 33.094 31.823 -0.270 0.000 0.980 18 V HN 0.169 nan 8.190 nan 0.000 0.481 19 E N 3.007 123.238 120.200 0.052 0.000 2.312 19 E HA 0.407 4.759 4.350 0.004 0.000 0.267 19 E C -0.621 176.033 176.600 0.089 0.000 0.894 19 E CA -0.947 55.488 56.400 0.058 0.000 0.773 19 E CB 1.389 31.121 29.700 0.053 0.000 1.241 19 E HN 0.721 nan 8.360 nan 0.000 0.432 20 N N 1.298 120.035 118.700 0.060 0.000 2.696 20 N HA -0.239 4.504 4.740 0.004 0.000 0.256 20 N C -1.225 174.276 175.510 -0.014 0.000 1.031 20 N CA 1.046 54.109 53.050 0.022 0.000 0.730 20 N CB -1.099 37.416 38.487 0.047 0.000 0.894 20 N HN 0.490 nan 8.380 nan 0.000 0.544 21 F N 0.443 120.289 119.950 -0.174 0.000 3.051 21 F HA 0.241 4.770 4.527 0.004 0.000 0.363 21 F C -0.985 174.677 175.800 -0.229 0.000 1.257 21 F CA -0.630 57.222 58.000 -0.246 0.000 1.126 21 F CB 1.046 39.909 39.000 -0.227 0.000 1.476 21 F HN -0.184 nan 8.300 nan 0.000 0.576 22 E N 6.515 126.624 120.200 -0.151 0.000 2.234 22 E HA 0.300 4.653 4.350 0.004 0.000 0.266 22 E C 0.589 177.007 176.600 -0.303 0.000 0.877 22 E CA -0.533 55.805 56.400 -0.103 0.000 0.758 22 E CB 2.445 32.085 29.700 -0.100 0.000 1.170 22 E HN 0.698 nan 8.360 nan 0.000 0.415 23 L N 1.595 122.714 121.223 -0.174 0.000 2.012 23 L HA -0.216 4.127 4.340 0.004 0.000 0.210 23 L C 2.408 178.995 176.870 -0.472 0.000 1.073 23 L CA 1.500 56.141 54.840 -0.331 0.000 0.748 23 L CB -0.416 41.679 42.059 0.059 0.000 0.891 23 L HN 0.490 nan 8.230 nan 0.000 0.431 24 K N 0.243 120.551 120.400 -0.155 0.000 2.057 24 K HA -0.204 4.118 4.320 0.004 0.000 0.207 24 K C 1.690 178.152 176.600 -0.231 0.000 1.049 24 K CA 1.894 58.153 56.287 -0.046 0.000 0.931 24 K CB 0.001 32.578 32.500 0.127 0.000 0.714 24 K HN 0.230 nan 8.250 nan 0.000 0.440 25 D N 0.732 120.938 120.400 -0.323 0.000 2.104 25 D HA -0.166 4.476 4.640 0.004 0.000 0.194 25 D C 1.882 177.749 176.300 -0.722 0.000 0.994 25 D CA 1.238 54.907 54.000 -0.551 0.000 0.830 25 D CB -0.118 40.455 40.800 -0.378 0.000 0.959 25 D HN 0.288 nan 8.370 nan 0.000 0.452 26 I N -0.352 119.739 120.570 -0.798 0.000 2.193 26 I HA -0.219 3.953 4.170 0.004 0.000 0.240 26 I C 1.749 177.321 176.117 -0.909 0.000 1.084 26 I CA 0.853 61.557 61.300 -0.994 0.000 1.365 26 I CB -0.159 36.970 38.000 -1.452 0.000 1.064 26 I HN -0.093 nan 8.210 nan 0.000 0.410 27 F N 0.211 119.784 119.950 -0.628 0.000 2.615 27 F HA -0.048 4.482 4.527 0.004 0.000 0.297 27 F C 1.549 177.188 175.800 -0.269 0.000 1.124 27 F CA 0.641 58.328 58.000 -0.521 0.000 1.451 27 F CB -0.371 38.208 39.000 -0.702 0.000 1.103 27 F HN 0.079 nan 8.300 nan 0.000 0.569 28 D N -0.990 119.354 120.400 -0.094 0.000 2.440 28 D HA 0.071 4.714 4.640 0.004 0.000 0.216 28 D C 1.667 177.973 176.300 0.009 0.000 1.150 28 D CA 0.356 54.388 54.000 0.055 0.000 0.832 28 D CB -0.209 40.720 40.800 0.214 0.000 0.992 28 D HN 0.363 nan 8.370 nan 0.000 0.502 29 C N -1.010 118.119 119.300 -0.286 0.000 2.576 29 C HA 0.544 5.007 4.460 0.004 0.000 0.267 29 C C 1.829 176.823 174.990 0.006 0.000 1.364 29 C CA 0.290 59.147 59.018 -0.269 0.000 1.723 29 C CB -0.806 26.573 27.740 -0.600 0.000 1.778 29 C HN 0.391 nan 8.230 nan 0.000 0.572 30 G N 1.164 109.920 108.800 -0.074 0.000 2.232 30 G HA2 -0.323 3.639 3.960 0.004 0.000 0.226 30 G HA3 -0.323 3.639 3.960 0.004 0.000 0.226 30 G C 0.950 175.548 174.900 -0.504 0.000 0.996 30 G CA 0.545 45.542 45.100 -0.171 0.000 0.626 30 G HN 0.769 nan 8.290 nan 0.000 0.509 31 Q N 0.229 119.619 119.800 -0.683 0.000 2.297 31 Q HA 0.204 4.547 4.340 0.004 0.000 0.204 31 Q C 1.399 176.835 176.000 -0.940 0.000 0.962 31 Q CA 1.221 56.323 55.803 -1.168 0.000 0.879 31 Q CB -0.125 27.801 28.738 -1.355 0.000 0.947 31 Q HN 1.199 nan 8.270 nan 0.000 0.462 32 C N -2.499 116.341 119.300 -0.766 0.000 2.889 32 C HA 0.742 5.204 4.460 0.004 0.000 0.307 32 C C 0.001 174.574 174.990 -0.695 0.000 1.251 32 C CA -1.027 57.639 59.018 -0.586 0.000 1.593 32 C CB 0.769 28.455 27.740 -0.089 0.000 2.104 32 C HN 0.299 nan 8.230 nan 0.000 0.476 33 F N -0.830 119.131 119.950 0.018 0.000 2.767 33 F HA 0.375 4.904 4.527 0.004 0.000 0.323 33 F C 1.936 177.709 175.800 -0.045 0.000 1.091 33 F CA -0.302 57.684 58.000 -0.022 0.000 1.192 33 F CB 0.060 39.002 39.000 -0.096 0.000 1.056 33 F HN 0.518 nan 8.300 nan 0.000 0.571 34 R N -0.849 119.698 120.500 0.078 0.000 2.633 34 R HA 0.152 4.494 4.340 0.004 0.000 0.348 34 R C -1.217 174.761 176.300 -0.537 0.000 1.100 34 R CA -0.127 55.879 56.100 -0.156 0.000 1.068 34 R CB 0.004 30.252 30.300 -0.086 0.000 1.351 34 R HN 0.088 nan 8.270 nan 0.000 0.575 35 W N 1.147 122.209 121.300 -0.397 0.000 2.529 35 W HA 0.346 5.009 4.660 0.004 0.000 0.321 35 W C 0.256 176.518 176.519 -0.427 0.000 1.047 35 W CA -0.411 56.700 57.345 -0.391 0.000 1.216 35 W CB 1.049 30.266 29.460 -0.405 0.000 1.357 35 W HN 0.022 nan 8.180 nan 0.000 0.489 36 H N 2.361 121.553 119.070 0.203 0.000 2.547 36 H HA 0.334 4.893 4.556 0.004 0.000 0.342 36 H C -0.238 175.032 175.328 -0.097 0.000 1.048 36 H CA -1.144 54.967 56.048 0.105 0.000 1.204 36 H CB 1.796 31.594 29.762 0.060 0.000 1.493 36 H HN 0.318 nan 8.280 nan 0.000 0.511 37 R N 2.431 122.779 120.500 -0.253 0.000 2.491 37 R HA 0.043 4.386 4.340 0.004 0.000 0.283 37 R C -0.394 175.736 176.300 -0.284 0.000 1.072 37 R CA -0.392 55.245 56.100 -0.771 0.000 1.048 37 R CB 0.543 30.440 30.300 -0.672 0.000 0.983 37 R HN 0.552 nan 8.270 nan 0.000 0.450 38 Q N 2.512 122.166 119.800 -0.243 0.000 2.193 38 Q HA 0.064 4.406 4.340 0.004 0.000 0.246 38 Q C 0.658 176.619 176.000 -0.065 0.000 0.959 38 Q CA -0.405 55.349 55.803 -0.082 0.000 0.904 38 Q CB 1.314 30.039 28.738 -0.021 0.000 1.238 38 Q HN 0.617 nan 8.270 nan 0.000 0.469 39 E N 0.995 121.177 120.200 -0.030 0.000 2.147 39 E HA -0.246 4.106 4.350 0.004 0.000 0.199 39 E C 1.068 177.664 176.600 -0.006 0.000 1.005 39 E CA 1.935 58.325 56.400 -0.016 0.000 0.810 39 E CB -0.207 29.488 29.700 -0.009 0.000 0.736 39 E HN 0.636 nan 8.360 nan 0.000 0.460 40 N N -0.900 117.800 118.700 0.001 0.000 2.461 40 N HA 0.081 4.824 4.740 0.004 0.000 0.188 40 N C 1.062 176.596 175.510 0.039 0.000 1.134 40 N CA 0.791 53.852 53.050 0.019 0.000 0.878 40 N CB 0.589 39.089 38.487 0.022 0.000 0.972 40 N HN 0.218 nan 8.380 nan 0.000 0.456 41 G N -1.117 107.697 108.800 0.024 0.000 2.213 41 G HA2 -0.295 3.667 3.960 0.004 0.000 0.236 41 G HA3 -0.295 3.667 3.960 0.004 0.000 0.236 41 G C -0.103 174.875 174.900 0.131 0.000 0.991 41 G CA -0.076 45.064 45.100 0.067 0.000 0.629 41 G HN 0.448 nan 8.290 nan 0.000 0.517 42 N N -0.131 118.637 118.700 0.113 0.000 2.354 42 N HA 0.593 5.336 4.740 0.004 0.000 0.246 42 N C -0.651 174.956 175.510 0.162 0.000 1.285 42 N CA 0.276 53.458 53.050 0.220 0.000 0.925 42 N CB 0.203 38.798 38.487 0.180 0.000 1.174 42 N HN 0.245 nan 8.380 nan 0.000 0.478 43 Y N -0.361 120.043 120.300 0.174 0.000 2.442 43 Y HA 0.522 5.074 4.550 0.004 0.000 0.344 43 Y C -0.175 175.819 175.900 0.158 0.000 0.976 43 Y CA -0.567 57.612 58.100 0.132 0.000 1.040 43 Y CB 1.347 39.774 38.460 -0.055 0.000 1.228 43 Y HN 0.238 nan 8.280 nan 0.000 0.451 44 I N 2.706 123.392 120.570 0.195 0.000 2.404 44 I HA 0.737 4.910 4.170 0.004 0.000 0.293 44 I C 0.261 176.176 176.117 -0.338 0.000 0.992 44 I CA -0.475 60.801 61.300 -0.041 0.000 1.149 44 I CB 1.824 39.822 38.000 -0.004 0.000 1.315 44 I HN 0.760 nan 8.210 nan 0.000 0.446 45 G N 6.173 114.360 108.800 -1.022 0.000 2.642 45 G HA2 0.798 4.761 3.960 0.004 0.000 0.293 45 G HA3 0.798 4.761 3.960 0.004 0.000 0.293 45 G C -1.268 172.961 174.900 -1.118 0.000 1.341 45 G CA -0.528 43.564 45.100 -1.680 0.000 0.916 45 G HN 0.452 nan 8.290 nan 0.000 0.474 46 I N 0.843 120.947 120.570 -0.778 0.000 2.410 46 I HA 0.650 4.823 4.170 0.004 0.000 0.286 46 I C 0.042 176.021 176.117 -0.229 0.000 1.009 46 I CA -0.632 60.441 61.300 -0.379 0.000 1.111 46 I CB 1.840 39.758 38.000 -0.136 0.000 1.262 46 I HN 0.680 nan 8.210 nan 0.000 0.443 47 A N 4.378 127.149 122.820 -0.081 0.000 2.574 47 A HA 0.760 5.082 4.320 0.004 0.000 0.297 47 A C -0.469 177.212 177.584 0.161 0.000 1.062 47 A CA -0.521 51.512 52.037 -0.006 0.000 0.686 47 A CB 0.677 19.712 19.000 0.058 0.000 1.285 47 A HN 0.609 nan 8.150 nan 0.000 0.403 48 F N 0.580 120.567 119.950 0.061 0.000 3.004 48 F HA -0.213 4.316 4.527 0.004 0.000 0.264 48 F C 0.911 176.764 175.800 0.088 0.000 0.979 48 F CA 1.737 59.756 58.000 0.032 0.000 0.896 48 F CB -1.815 37.102 39.000 -0.138 0.000 0.813 48 F HN 0.925 nan 8.300 nan 0.000 0.804 49 E N -1.734 118.575 120.200 0.181 0.000 2.539 49 E HA -0.290 4.062 4.350 0.004 0.000 0.253 49 E C 0.179 176.862 176.600 0.138 0.000 1.145 49 E CA 1.223 57.714 56.400 0.152 0.000 0.738 49 E CB -0.532 29.259 29.700 0.152 0.000 1.308 49 E HN 0.574 nan 8.360 nan 0.000 0.409 50 K N -0.345 120.139 120.400 0.139 0.000 2.508 50 K HA 0.528 4.851 4.320 0.004 0.000 0.260 50 K C -0.707 175.821 176.600 -0.120 0.000 0.949 50 K CA -0.819 55.511 56.287 0.072 0.000 0.834 50 K CB 2.622 35.263 32.500 0.234 0.000 1.365 50 K HN -0.127 nan 8.250 nan 0.000 0.437 51 V N 2.386 122.135 119.914 -0.275 0.000 2.394 51 V HA 0.407 4.530 4.120 0.004 0.000 0.282 51 V C -0.383 175.300 176.094 -0.684 0.000 1.031 51 V CA -0.730 61.227 62.300 -0.572 0.000 0.881 51 V CB 1.540 32.920 31.823 -0.738 0.000 0.982 51 V HN 0.435 nan 8.190 nan 0.000 0.451 52 V N 4.136 123.609 119.914 -0.735 0.000 2.789 52 V HA 0.532 4.655 4.120 0.004 0.000 0.311 52 V C -0.468 175.381 176.094 -0.408 0.000 1.073 52 V CA -0.698 61.242 62.300 -0.600 0.000 0.921 52 V CB 2.171 33.614 31.823 -0.634 0.000 1.009 52 V HN 0.964 nan 8.190 nan 0.000 0.426 53 E N 2.576 122.673 120.200 -0.172 0.000 2.210 53 E HA 0.724 5.077 4.350 0.004 0.000 0.266 53 E C -1.862 174.926 176.600 0.313 0.000 0.883 53 E CA -0.464 56.003 56.400 0.112 0.000 0.761 53 E CB 2.167 31.966 29.700 0.166 0.000 1.156 53 E HN 0.459 nan 8.360 nan 0.000 0.412 54 V N 4.198 124.336 119.914 0.373 0.000 2.604 54 V HA 0.402 4.524 4.120 0.004 0.000 0.305 54 V C -0.522 175.756 176.094 0.306 0.000 1.043 54 V CA -0.718 61.760 62.300 0.296 0.000 0.888 54 V CB 1.626 33.639 31.823 0.318 0.000 0.995 54 V HN 0.737 nan 8.190 nan 0.000 0.429 55 Q N 2.871 122.787 119.800 0.193 0.000 2.347 55 Q HA 0.626 4.969 4.340 0.004 0.000 0.271 55 Q C -1.286 174.744 176.000 0.050 0.000 1.064 55 Q CA -0.946 54.968 55.803 0.184 0.000 0.800 55 Q CB 2.430 31.325 28.738 0.261 0.000 1.304 55 Q HN 0.662 nan 8.270 nan 0.000 0.438 56 K N 4.068 124.506 120.400 0.064 0.000 2.307 56 K HA 0.528 4.851 4.320 0.004 0.000 0.263 56 K C -1.540 175.061 176.600 0.001 0.000 0.973 56 K CA -0.240 56.040 56.287 -0.012 0.000 0.846 56 K CB 0.957 33.473 32.500 0.026 0.000 1.100 56 K HN 0.585 nan 8.250 nan 0.000 0.438 57 I N 5.292 125.839 120.570 -0.037 0.000 2.493 57 I HA 0.372 4.545 4.170 0.004 0.000 0.279 57 I C 0.719 176.814 176.117 -0.037 0.000 1.045 57 I CA -0.506 60.783 61.300 -0.019 0.000 1.106 57 I CB 1.261 39.253 38.000 -0.014 0.000 1.216 57 I HN 0.957 nan 8.210 nan 0.000 0.459 58 G N 5.523 114.309 108.800 -0.023 0.000 2.561 58 G HA2 -0.296 3.667 3.960 0.004 0.000 0.289 58 G HA3 -0.296 3.667 3.960 0.004 0.000 0.289 58 G C 0.461 175.334 174.900 -0.045 0.000 1.169 58 G CA 0.360 45.443 45.100 -0.027 0.000 0.980 58 G HN 0.665 nan 8.290 nan 0.000 0.550 59 E N 1.568 121.737 120.200 -0.052 0.000 2.465 59 E HA 0.198 4.551 4.350 0.004 0.000 0.191 59 E C -0.461 176.074 176.600 -0.109 0.000 1.053 59 E CA 0.108 56.468 56.400 -0.067 0.000 0.869 59 E CB 0.219 29.892 29.700 -0.044 0.000 0.977 59 E HN 0.408 nan 8.360 nan 0.000 0.483 60 D N 0.558 120.883 120.400 -0.124 0.000 2.252 60 D HA 0.268 4.910 4.640 0.004 0.000 0.245 60 D C -0.581 175.576 176.300 -0.238 0.000 1.009 60 D CA -0.509 53.388 54.000 -0.172 0.000 0.870 60 D CB 2.687 43.407 40.800 -0.135 0.000 1.251 60 D HN -0.220 nan 8.370 nan 0.000 0.460 61 V N 1.724 121.433 119.914 -0.341 0.000 2.448 61 V HA 0.309 4.431 4.120 0.004 0.000 0.295 61 V C -0.044 175.833 176.094 -0.362 0.000 1.025 61 V CA -0.776 61.270 62.300 -0.422 0.000 0.859 61 V CB 2.004 33.368 31.823 -0.765 0.000 0.988 61 V HN 0.276 nan 8.190 nan 0.000 0.431 62 V N 6.513 126.240 119.914 -0.312 0.000 2.370 62 V HA 0.495 4.617 4.120 0.004 0.000 0.283 62 V C -0.149 175.684 176.094 -0.434 0.000 1.023 62 V CA -0.357 61.693 62.300 -0.416 0.000 0.857 62 V CB 1.621 33.144 31.823 -0.500 0.000 0.985 62 V HN 0.679 nan 8.190 nan 0.000 0.443 63 I N 5.711 126.038 120.570 -0.405 0.000 2.371 63 I HA 0.379 4.551 4.170 0.004 0.000 0.282 63 I C -0.662 175.290 176.117 -0.275 0.000 1.031 63 I CA -0.492 60.660 61.300 -0.247 0.000 1.180 63 I CB 0.656 38.585 38.000 -0.118 0.000 1.336 63 I HN 0.484 nan 8.210 nan 0.000 0.467 64 Y N 4.540 124.809 120.300 -0.052 0.000 2.326 64 Y HA 0.119 4.671 4.550 0.003 0.000 0.333 64 Y C 1.350 177.190 175.900 -0.100 0.000 1.240 64 Y CA 0.040 58.124 58.100 -0.026 0.000 1.365 64 Y CB 0.347 38.849 38.460 0.069 0.000 1.289 64 Y HN 0.668 nan 8.280 nan 0.000 0.548 65 N N 0.276 119.063 118.700 0.145 0.000 2.829 65 N HA -0.201 4.542 4.740 0.004 0.000 0.250 65 N C -1.351 174.144 175.510 -0.025 0.000 1.090 65 N CA 1.098 54.177 53.050 0.049 0.000 0.781 65 N CB -1.346 37.093 38.487 -0.079 0.000 1.124 65 N HN 0.668 nan 8.380 nan 0.000 0.559 66 I N -3.709 116.851 120.570 -0.016 0.000 3.095 66 I HA 0.685 4.858 4.170 0.004 0.000 0.310 66 I C -0.203 175.953 176.117 0.064 0.000 1.196 66 I CA -1.063 60.251 61.300 0.024 0.000 0.985 66 I CB 2.008 39.989 38.000 -0.032 0.000 1.250 66 I HN 0.110 nan 8.210 nan 0.000 0.446 67 N N 0.969 119.740 118.700 0.118 0.000 2.815 67 N HA 0.313 5.055 4.740 0.004 0.000 0.315 67 N C 0.300 175.902 175.510 0.152 0.000 1.320 67 N CA -0.685 52.426 53.050 0.102 0.000 0.846 67 N CB 0.660 39.202 38.487 0.092 0.000 1.344 67 N HN 0.824 nan 8.380 nan 0.000 0.593 68 E N -0.884 119.389 120.200 0.121 0.000 2.110 68 E HA -0.253 4.100 4.350 0.004 0.000 0.193 68 E C 1.145 177.880 176.600 0.225 0.000 0.988 68 E CA 0.890 57.389 56.400 0.165 0.000 0.804 68 E CB 0.046 29.809 29.700 0.106 0.000 0.745 68 E HN 0.649 nan 8.360 nan 0.000 0.458 69 E N 1.062 121.361 120.200 0.165 0.000 2.077 69 E HA -0.238 4.115 4.350 0.004 0.000 0.193 69 E C 1.649 178.346 176.600 0.162 0.000 0.989 69 E CA 1.386 57.872 56.400 0.144 0.000 0.800 69 E CB 0.011 29.773 29.700 0.103 0.000 0.746 69 E HN 0.410 nan 8.360 nan 0.000 0.452 70 E N -0.607 119.720 120.200 0.211 0.000 2.106 70 E HA -0.137 4.215 4.350 0.004 0.000 0.192 70 E C 1.952 178.761 176.600 0.349 0.000 0.984 70 E CA 0.802 57.361 56.400 0.265 0.000 0.806 70 E CB -0.300 29.625 29.700 0.375 0.000 0.750 70 E HN 0.232 nan 8.360 nan 0.000 0.458 71 F N 2.300 122.405 119.950 0.259 0.000 2.102 71 F HA -0.155 4.374 4.527 0.004 0.000 0.298 71 F C 1.925 177.828 175.800 0.172 0.000 1.105 71 F CA 1.503 59.654 58.000 0.252 0.000 1.239 71 F CB 0.081 39.163 39.000 0.137 0.000 0.991 71 F HN -0.223 nan 8.300 nan 0.000 0.474 72 K N -0.076 120.429 120.400 0.173 0.000 2.026 72 K HA -0.150 4.172 4.320 0.004 0.000 0.208 72 K C 1.609 178.206 176.600 -0.005 0.000 1.048 72 K CA 1.580 57.923 56.287 0.093 0.000 0.929 72 K CB -0.299 32.310 32.500 0.182 0.000 0.713 72 K HN 0.305 nan 8.250 nan 0.000 0.439 73 N N -0.181 118.506 118.700 -0.022 0.000 2.424 73 N HA -0.023 4.720 4.740 0.004 0.000 0.178 73 N C 1.368 176.744 175.510 -0.223 0.000 1.060 73 N CA 0.667 53.664 53.050 -0.088 0.000 0.901 73 N CB 0.831 39.282 38.487 -0.060 0.000 0.979 73 N HN -0.006 nan 8.380 nan 0.000 0.451 74 V N -1.752 117.966 119.914 -0.326 0.000 3.442 74 V HA 0.097 4.219 4.120 0.004 0.000 0.205 74 V C 1.160 176.821 176.094 -0.722 0.000 1.320 74 V CA -0.019 61.876 62.300 -0.676 0.000 1.306 74 V CB -0.344 30.861 31.823 -1.031 0.000 1.267 74 V HN 0.101 nan 8.190 nan 0.000 0.538 75 W N 1.869 123.104 121.300 -0.108 0.000 2.467 75 W HA -0.073 4.589 4.660 0.004 0.000 0.275 75 W C 2.780 179.247 176.519 -0.086 0.000 1.239 75 W CA 1.425 58.771 57.345 0.003 0.000 1.266 75 W CB -0.558 29.027 29.460 0.208 0.000 1.112 75 W HN 0.373 nan 8.180 nan 0.000 0.576 76 S N 0.098 115.521 115.700 -0.461 0.000 2.368 76 S HA -0.194 4.279 4.470 0.004 0.000 0.225 76 S C 1.613 176.082 174.600 -0.217 0.000 1.030 76 S CA 1.316 59.098 58.200 -0.698 0.000 0.999 76 S CB -0.502 62.068 63.200 -1.050 0.000 0.844 76 S HN 0.213 nan 8.310 nan 0.000 0.459 77 E N 0.247 120.406 120.200 -0.068 0.000 2.158 77 E HA -0.020 4.332 4.350 0.004 0.000 0.191 77 E C 1.736 178.345 176.600 0.015 0.000 0.982 77 E CA 0.676 57.107 56.400 0.052 0.000 0.823 77 E CB -0.444 29.286 29.700 0.050 0.000 0.766 77 E HN 0.747 nan 8.360 nan 0.000 0.468 78 Y N 0.460 120.653 120.300 -0.179 0.000 2.165 78 Y HA -0.234 4.319 4.550 0.005 0.000 0.286 78 Y C 1.499 177.238 175.900 -0.269 0.000 1.155 78 Y CA 1.527 59.484 58.100 -0.238 0.000 1.164 78 Y CB -0.249 38.010 38.460 -0.334 0.000 0.978 78 Y HN -0.090 nan 8.280 nan 0.000 0.513 79 F N 0.697 120.730 119.950 0.138 0.000 2.731 79 F HA 0.144 4.673 4.527 0.004 0.000 0.304 79 F C 0.801 176.569 175.800 -0.053 0.000 1.133 79 F CA 0.478 58.473 58.000 -0.009 0.000 1.380 79 F CB -0.700 38.414 39.000 0.189 0.000 1.079 79 F HN -0.036 nan 8.300 nan 0.000 0.550 80 D N 0.480 120.943 120.400 0.105 0.000 2.701 80 D HA -0.239 4.403 4.640 0.004 0.000 0.235 80 D C 1.081 177.504 176.300 0.205 0.000 1.155 80 D CA 0.422 54.528 54.000 0.178 0.000 0.649 80 D CB -1.107 39.846 40.800 0.254 0.000 1.050 80 D HN 0.347 nan 8.370 nan 0.000 0.425 81 L N -0.748 120.529 121.223 0.089 0.000 2.456 81 L HA -0.112 4.230 4.340 0.004 0.000 0.224 81 L C 1.615 178.541 176.870 0.093 0.000 1.148 81 L CA 0.671 55.568 54.840 0.095 0.000 0.825 81 L CB -0.264 41.780 42.059 -0.025 0.000 0.937 81 L HN 0.325 nan 8.230 nan 0.000 0.450 82 Y N -0.885 119.596 120.300 0.301 0.000 2.523 82 Y HA 0.046 4.599 4.550 0.004 0.000 0.279 82 Y C 1.594 177.581 175.900 0.145 0.000 1.139 82 Y CA -0.331 57.897 58.100 0.214 0.000 1.296 82 Y CB 0.162 38.715 38.460 0.155 0.000 1.045 82 Y HN 0.083 nan 8.280 nan 0.000 0.538 83 R N 1.230 121.893 120.500 0.273 0.000 2.404 83 R HA 0.122 4.465 4.340 0.004 0.000 0.291 83 R C -1.264 175.116 176.300 0.134 0.000 1.025 83 R CA -0.518 55.660 56.100 0.131 0.000 0.991 83 R CB 0.529 30.846 30.300 0.028 0.000 1.053 83 R HN -0.072 nan 8.270 nan 0.000 0.479 84 D N 4.637 125.037 120.400 0.001 0.000 2.441 84 D HA 0.061 4.704 4.640 0.004 0.000 0.221 84 D C -0.071 176.184 176.300 -0.075 0.000 1.156 84 D CA 0.057 54.068 54.000 0.019 0.000 0.896 84 D CB 0.445 41.235 40.800 -0.017 0.000 1.028 84 D HN 0.562 nan 8.370 nan 0.000 0.509 85 Y N 0.824 121.074 120.300 -0.083 0.000 2.574 85 Y HA -0.004 4.549 4.550 0.004 0.000 0.294 85 Y C 2.381 178.225 175.900 -0.093 0.000 1.142 85 Y CA 0.618 58.643 58.100 -0.124 0.000 1.314 85 Y CB 0.032 38.447 38.460 -0.075 0.000 0.991 85 Y HN 0.443 nan 8.280 nan 0.000 0.555 86 G N -0.317 108.516 108.800 0.056 0.000 2.422 86 G HA2 -0.296 3.666 3.960 0.004 0.000 0.218 86 G HA3 -0.296 3.666 3.960 0.004 0.000 0.218 86 G C 1.560 176.434 174.900 -0.043 0.000 1.146 86 G CA 1.100 46.208 45.100 0.012 0.000 0.769 86 G HN 0.338 nan 8.290 nan 0.000 0.547 87 E N 0.644 120.797 120.200 -0.079 0.000 2.106 87 E HA -0.014 4.339 4.350 0.004 0.000 0.192 87 E C 2.422 178.932 176.600 -0.150 0.000 0.984 87 E CA 0.575 56.913 56.400 -0.104 0.000 0.806 87 E CB -0.355 29.278 29.700 -0.112 0.000 0.750 87 E HN 0.497 nan 8.360 nan 0.000 0.458 88 I N 0.465 120.888 120.570 -0.245 0.000 2.179 88 I HA -0.299 3.874 4.170 0.004 0.000 0.242 88 I C 2.279 178.301 176.117 -0.159 0.000 1.088 88 I CA 1.431 62.543 61.300 -0.314 0.000 1.357 88 I CB -0.270 37.347 38.000 -0.638 0.000 1.051 88 I HN 0.092 nan 8.210 nan 0.000 0.409 89 K N 0.622 120.957 120.400 -0.107 0.000 2.148 89 K HA -0.212 4.111 4.320 0.004 0.000 0.204 89 K C 2.151 178.692 176.600 -0.099 0.000 1.050 89 K CA 1.101 57.318 56.287 -0.117 0.000 0.942 89 K CB -0.131 32.313 32.500 -0.094 0.000 0.724 89 K HN 0.233 nan 8.250 nan 0.000 0.446 90 K N 1.730 122.085 120.400 -0.074 0.000 2.026 90 K HA -0.187 4.135 4.320 0.004 0.000 0.208 90 K C 1.697 178.269 176.600 -0.046 0.000 1.048 90 K CA 1.578 57.833 56.287 -0.054 0.000 0.929 90 K CB 0.121 32.593 32.500 -0.046 0.000 0.713 90 K HN 0.137 nan 8.250 nan 0.000 0.439 91 E N 0.690 120.859 120.200 -0.052 0.000 2.051 91 E HA -0.178 4.175 4.350 0.004 0.000 0.192 91 E C 2.156 178.752 176.600 -0.007 0.000 0.991 91 E CA 1.318 57.701 56.400 -0.029 0.000 0.799 91 E CB -0.102 29.576 29.700 -0.037 0.000 0.748 91 E HN 0.287 nan 8.360 nan 0.000 0.449 92 L N 0.779 121.988 121.223 -0.023 0.000 2.083 92 L HA -0.142 4.200 4.340 0.004 0.000 0.209 92 L C 2.350 179.214 176.870 -0.010 0.000 1.083 92 L CA 0.741 55.577 54.840 -0.007 0.000 0.752 92 L CB -0.237 41.794 42.059 -0.047 0.000 0.899 92 L HN 0.040 nan 8.230 nan 0.000 0.433 93 S N -0.593 115.079 115.700 -0.046 0.000 2.547 93 S HA -0.064 4.408 4.470 0.004 0.000 0.235 93 S C 1.855 176.452 174.600 -0.004 0.000 0.980 93 S CA 0.570 58.747 58.200 -0.039 0.000 0.941 93 S CB -0.218 62.946 63.200 -0.060 0.000 0.763 93 S HN 0.345 nan 8.310 nan 0.000 0.532 94 R N 1.212 121.719 120.500 0.012 0.000 2.189 94 R HA 0.008 4.351 4.340 0.004 0.000 0.223 94 R C 0.309 176.638 176.300 0.047 0.000 1.092 94 R CA 0.670 56.784 56.100 0.023 0.000 0.989 94 R CB -0.026 30.288 30.300 0.024 0.000 0.876 94 R HN 0.207 nan 8.270 nan 0.000 0.457 95 D N 0.347 120.793 120.400 0.077 0.000 2.380 95 D HA 0.097 4.740 4.640 0.004 0.000 0.230 95 D C -1.915 174.437 176.300 0.087 0.000 1.154 95 D CA -2.530 51.545 54.000 0.124 0.000 0.859 95 D CB 1.658 42.600 40.800 0.236 0.000 1.045 95 D HN -0.158 nan 8.370 nan 0.000 0.495 96 P HA -0.086 nan 4.420 nan 0.000 0.219 96 P C 1.524 178.825 177.300 0.002 0.000 1.146 96 P CA 0.802 63.914 63.100 0.019 0.000 0.808 96 P CB 0.288 31.995 31.700 0.012 0.000 0.779 97 L N -1.909 119.327 121.223 0.022 0.000 2.291 97 L HA -0.072 4.270 4.340 0.004 0.000 0.214 97 L C 2.103 178.971 176.870 -0.004 0.000 1.120 97 L CA 0.933 55.744 54.840 -0.047 0.000 0.799 97 L CB -0.552 41.397 42.059 -0.182 0.000 0.925 97 L HN 0.017 nan 8.230 nan 0.000 0.446 98 L N -0.854 120.415 121.223 0.076 0.000 2.477 98 L HA -0.032 4.311 4.340 0.004 0.000 0.220 98 L C 2.396 179.238 176.870 -0.048 0.000 1.106 98 L CA -0.018 54.852 54.840 0.050 0.000 0.851 98 L CB -0.172 41.935 42.059 0.082 0.000 0.994 98 L HN 0.114 nan 8.230 nan 0.000 0.462 99 K N 1.554 121.925 120.400 -0.048 0.000 2.015 99 K HA -0.243 4.080 4.320 0.004 0.000 0.216 99 K C 1.941 178.488 176.600 -0.088 0.000 1.052 99 K CA 1.864 58.111 56.287 -0.067 0.000 0.937 99 K CB -0.117 32.357 32.500 -0.043 0.000 0.719 99 K HN 0.079 nan 8.250 nan 0.000 0.446 100 K N -0.174 120.148 120.400 -0.130 0.000 2.063 100 K HA -0.096 4.227 4.320 0.004 0.000 0.208 100 K C 2.298 178.774 176.600 -0.207 0.000 1.048 100 K CA 1.713 57.895 56.287 -0.175 0.000 0.928 100 K CB -0.189 32.126 32.500 -0.309 0.000 0.713 100 K HN 0.126 nan 8.250 nan 0.000 0.442 101 S N 0.650 116.177 115.700 -0.289 0.000 2.368 101 S HA -0.090 4.383 4.470 0.004 0.000 0.224 101 S C 2.134 176.818 174.600 0.140 0.000 1.029 101 S CA 1.011 59.167 58.200 -0.073 0.000 0.988 101 S CB -0.126 63.074 63.200 0.001 0.000 0.838 101 S HN 0.042 nan 8.310 nan 0.000 0.462 102 V N 2.574 122.433 119.914 -0.092 0.000 2.295 102 V HA -0.181 3.942 4.120 0.004 0.000 0.246 102 V C 2.050 178.092 176.094 -0.086 0.000 1.049 102 V CA 1.786 63.871 62.300 -0.358 0.000 1.024 102 V CB -0.728 30.816 31.823 -0.465 0.000 0.648 102 V HN 0.369 nan 8.190 nan 0.000 0.447 103 D N -0.510 119.891 120.400 0.002 0.000 2.149 103 D HA -0.191 4.452 4.640 0.004 0.000 0.198 103 D C 1.853 178.260 176.300 0.178 0.000 0.990 103 D CA 1.309 55.351 54.000 0.069 0.000 0.839 103 D CB -0.284 40.559 40.800 0.072 0.000 0.948 103 D HN 0.485 nan 8.370 nan 0.000 0.460 104 F N 0.698 120.731 119.950 0.138 0.000 2.259 104 F HA 0.092 4.622 4.527 0.004 0.000 0.298 104 F C 1.771 177.738 175.800 0.279 0.000 1.088 104 F CA 1.180 59.306 58.000 0.210 0.000 1.358 104 F CB 0.277 39.489 39.000 0.352 0.000 1.040 104 F HN -0.076 nan 8.300 nan 0.000 0.505 105 G N 0.033 109.074 108.800 0.401 0.000 4.433 105 G HA2 0.100 4.063 3.960 0.004 0.000 0.304 105 G HA3 0.100 4.063 3.960 0.004 0.000 0.304 105 G C 0.866 175.947 174.900 0.301 0.000 1.254 105 G CA -0.231 45.114 45.100 0.409 0.000 0.999 105 G HN 0.117 nan 8.290 nan 0.000 0.576 106 E N 0.825 121.110 120.200 0.142 0.000 2.187 106 E HA -0.126 4.226 4.350 0.004 0.000 0.199 106 E C 2.267 178.903 176.600 0.061 0.000 1.004 106 E CA 1.290 57.744 56.400 0.089 0.000 0.813 106 E CB 0.014 29.731 29.700 0.029 0.000 0.736 106 E HN 0.425 nan 8.360 nan 0.000 0.468 107 G N 0.451 109.240 108.800 -0.019 0.000 3.233 107 G HA2 0.152 4.114 3.960 0.004 0.000 0.227 107 G HA3 0.152 4.114 3.960 0.004 0.000 0.227 107 G C 0.693 175.414 174.900 -0.297 0.000 1.175 107 G CA -0.388 44.630 45.100 -0.136 0.000 0.781 107 G HN 0.057 nan 8.290 nan 0.000 0.542 108 I N 0.883 121.321 120.570 -0.220 0.000 2.634 108 I HA 0.261 4.434 4.170 0.004 0.000 0.284 108 I C 0.345 176.148 176.117 -0.523 0.000 1.124 108 I CA 0.112 61.180 61.300 -0.387 0.000 1.417 108 I CB 0.777 38.577 38.000 -0.334 0.000 1.396 108 I HN 0.017 nan 8.210 nan 0.000 0.571 109 R N 6.043 126.159 120.500 -0.639 0.000 2.673 109 R HA 0.511 4.854 4.340 0.004 0.000 0.281 109 R C -1.292 174.801 176.300 -0.345 0.000 0.991 109 R CA -1.019 54.629 56.100 -0.753 0.000 0.896 109 R CB 2.265 32.053 30.300 -0.853 0.000 1.201 109 R HN 0.392 nan 8.270 nan 0.000 0.457 110 I N 4.583 125.165 120.570 0.020 0.000 2.322 110 I HA 0.168 4.340 4.170 0.004 0.000 0.292 110 I C 0.598 176.680 176.117 -0.058 0.000 1.060 110 I CA -0.325 60.991 61.300 0.027 0.000 1.309 110 I CB 0.243 38.371 38.000 0.213 0.000 1.415 110 I HN 0.456 nan 8.210 nan 0.000 0.492 111 L N 7.003 128.058 121.223 -0.280 0.000 2.483 111 L HA 0.171 4.514 4.340 0.004 0.000 0.275 111 L C 0.982 177.669 176.870 -0.305 0.000 1.220 111 L CA -0.159 54.393 54.840 -0.479 0.000 0.833 111 L CB 0.117 41.709 42.059 -0.777 0.000 1.102 111 L HN 0.453 nan 8.230 nan 0.000 0.490 112 R N 2.967 123.264 120.500 -0.339 0.000 2.369 112 R HA 0.237 4.579 4.340 0.004 0.000 0.310 112 R C -0.622 175.686 176.300 0.014 0.000 1.141 112 R CA -0.325 55.722 56.100 -0.089 0.000 1.116 112 R CB 0.629 30.923 30.300 -0.011 0.000 1.135 112 R HN 0.630 nan 8.270 nan 0.000 0.529 113 Q N 0.659 120.483 119.800 0.038 0.000 2.199 113 Q HA 0.119 4.461 4.340 0.004 0.000 0.232 113 Q C -0.556 175.548 176.000 0.173 0.000 0.969 113 Q CA -0.806 55.094 55.803 0.162 0.000 0.925 113 Q CB 1.033 29.803 28.738 0.054 0.000 1.198 113 Q HN 0.304 nan 8.270 nan 0.000 0.494 114 D N 0.216 120.606 120.400 -0.016 0.000 2.383 114 D HA 0.055 4.698 4.640 0.004 0.000 0.252 114 D C -1.873 174.438 176.300 0.019 0.000 1.166 114 D CA -1.530 52.460 54.000 -0.017 0.000 0.879 114 D CB 1.097 41.701 40.800 -0.327 0.000 1.164 114 D HN 0.111 nan 8.370 nan 0.000 0.462 115 P HA -0.139 nan 4.420 nan 0.000 0.215 115 P C 1.084 178.435 177.300 0.085 0.000 1.157 115 P CA 0.780 63.927 63.100 0.078 0.000 0.874 115 P CB -0.020 31.742 31.700 0.103 0.000 0.790 116 F N 0.821 120.756 119.950 -0.024 0.000 2.102 116 F HA -0.161 4.368 4.527 0.004 0.000 0.298 116 F C 2.289 178.036 175.800 -0.089 0.000 1.105 116 F CA 1.607 59.595 58.000 -0.020 0.000 1.239 116 F CB -0.798 38.239 39.000 0.062 0.000 0.991 116 F HN -0.079 nan 8.300 nan 0.000 0.474 117 E N -0.015 119.998 120.200 -0.312 0.000 2.077 117 E HA -0.207 4.145 4.350 0.004 0.000 0.193 117 E C 2.264 178.549 176.600 -0.524 0.000 0.989 117 E CA 1.489 57.361 56.400 -0.879 0.000 0.800 117 E CB -0.138 29.006 29.700 -0.927 0.000 0.746 117 E HN 0.332 nan 8.360 nan 0.000 0.452 118 I N 1.192 121.639 120.570 -0.204 0.000 2.315 118 I HA -0.209 3.963 4.170 0.004 0.000 0.248 118 I C 2.520 178.686 176.117 0.083 0.000 1.117 118 I CA 0.631 61.967 61.300 0.059 0.000 1.404 118 I CB -1.114 36.961 38.000 0.124 0.000 1.071 118 I HN 0.301 nan 8.210 nan 0.000 0.419 119 L N 1.102 122.275 121.223 -0.084 0.000 1.989 119 L HA -0.184 4.158 4.340 0.004 0.000 0.211 119 L C 2.348 179.109 176.870 -0.182 0.000 1.071 119 L CA 1.973 56.722 54.840 -0.152 0.000 0.749 119 L CB -0.769 41.121 42.059 -0.282 0.000 0.890 119 L HN 0.114 nan 8.230 nan 0.000 0.431 120 L N -1.254 119.791 121.223 -0.297 0.000 2.109 120 L HA -0.129 4.214 4.340 0.004 0.000 0.207 120 L C 2.476 179.231 176.870 -0.191 0.000 1.086 120 L CA 1.157 55.839 54.840 -0.263 0.000 0.760 120 L CB -0.803 41.085 42.059 -0.286 0.000 0.910 120 L HN 0.247 nan 8.230 nan 0.000 0.437 121 S N -0.046 115.537 115.700 -0.196 0.000 2.370 121 S HA -0.134 4.338 4.470 0.004 0.000 0.226 121 S C 1.711 176.093 174.600 -0.363 0.000 1.033 121 S CA 1.510 59.548 58.200 -0.271 0.000 1.011 121 S CB -0.307 62.794 63.200 -0.164 0.000 0.852 121 S HN 0.265 nan 8.310 nan 0.000 0.457 122 F N 0.800 120.734 119.950 -0.026 0.000 2.615 122 F HA 0.277 4.806 4.527 0.004 0.000 0.297 122 F C 1.801 177.583 175.800 -0.030 0.000 1.124 122 F CA 0.027 58.043 58.000 0.026 0.000 1.451 122 F CB -0.337 38.719 39.000 0.094 0.000 1.103 122 F HN 0.142 nan 8.300 nan 0.000 0.569 123 I N -0.242 120.341 120.570 0.021 0.000 2.252 123 I HA -0.279 3.893 4.170 0.004 0.000 0.245 123 I C 2.145 178.229 176.117 -0.054 0.000 1.102 123 I CA 1.322 62.617 61.300 -0.009 0.000 1.385 123 I CB -0.275 37.690 38.000 -0.059 0.000 1.064 123 I HN 0.065 nan 8.210 nan 0.000 0.414 124 I N 0.417 120.896 120.570 -0.152 0.000 2.394 124 I HA -0.265 3.908 4.170 0.004 0.000 0.251 124 I C 2.650 178.637 176.117 -0.218 0.000 1.136 124 I CA 1.443 62.612 61.300 -0.218 0.000 1.425 124 I CB -0.326 37.507 38.000 -0.278 0.000 1.079 124 I HN 0.297 nan 8.210 nan 0.000 0.425 125 S N 1.330 116.899 115.700 -0.220 0.000 2.447 125 S HA 0.056 4.528 4.470 0.004 0.000 0.233 125 S C 1.351 175.970 174.600 0.033 0.000 1.006 125 S CA 0.205 58.320 58.200 -0.141 0.000 0.957 125 S CB -0.486 62.645 63.200 -0.115 0.000 0.773 125 S HN 0.281 nan 8.310 nan 0.000 0.507 126 A N 2.376 125.237 122.820 0.069 0.000 2.548 126 A HA 0.217 4.540 4.320 0.004 0.000 0.247 126 A C 0.823 178.507 177.584 0.167 0.000 1.067 126 A CA 0.330 52.453 52.037 0.142 0.000 0.757 126 A CB -1.018 18.087 19.000 0.175 0.000 0.996 126 A HN 0.751 nan 8.150 nan 0.000 0.504 127 N N 0.888 119.694 118.700 0.175 0.000 2.714 127 N HA -0.212 4.531 4.740 0.004 0.000 0.252 127 N C -0.457 175.144 175.510 0.153 0.000 1.014 127 N CA 0.722 53.879 53.050 0.178 0.000 0.735 127 N CB -0.653 37.985 38.487 0.251 0.000 0.924 127 N HN 0.813 nan 8.380 nan 0.000 0.540 128 N N 0.109 118.876 118.700 0.112 0.000 2.647 128 N HA 0.440 5.183 4.740 0.004 0.000 0.266 128 N C -1.365 174.204 175.510 0.098 0.000 1.373 128 N CA -0.399 52.692 53.050 0.069 0.000 0.807 128 N CB 1.429 39.909 38.487 -0.012 0.000 1.513 128 N HN 0.168 nan 8.380 nan 0.000 0.505 129 R N 1.302 121.852 120.500 0.084 0.000 2.407 129 R HA 0.492 4.835 4.340 0.004 0.000 0.303 129 R C 1.380 177.746 176.300 0.109 0.000 0.981 129 R CA -0.626 55.550 56.100 0.128 0.000 0.905 129 R CB 1.564 31.933 30.300 0.115 0.000 1.099 129 R HN 0.583 nan 8.270 nan 0.000 0.459 130 I N 3.038 123.719 120.570 0.186 0.000 2.185 130 I HA -0.258 3.914 4.170 0.004 0.000 0.246 130 I C -0.791 175.409 176.117 0.138 0.000 1.088 130 I CA 1.625 63.050 61.300 0.208 0.000 1.347 130 I CB -0.894 37.301 38.000 0.326 0.000 1.041 130 I HN 0.482 nan 8.210 nan 0.000 0.415 131 P HA -0.166 nan 4.420 nan 0.000 0.216 131 P C 1.841 179.174 177.300 0.055 0.000 1.150 131 P CA 1.398 64.560 63.100 0.104 0.000 0.837 131 P CB -0.026 31.733 31.700 0.098 0.000 0.786 132 M N -1.727 117.890 119.600 0.027 0.000 2.200 132 M HA -0.051 4.432 4.480 0.004 0.000 0.265 132 M C 2.151 178.406 176.300 -0.075 0.000 1.066 132 M CA 1.437 56.730 55.300 -0.012 0.000 1.127 132 M CB -1.287 31.306 32.600 -0.011 0.000 1.379 132 M HN -0.008 nan 8.290 nan 0.000 0.420 133 I N 0.108 120.593 120.570 -0.141 0.000 2.179 133 I HA -0.321 3.852 4.170 0.004 0.000 0.242 133 I C 2.358 178.291 176.117 -0.306 0.000 1.088 133 I CA 1.286 62.379 61.300 -0.345 0.000 1.357 133 I CB -0.399 37.206 38.000 -0.658 0.000 1.051 133 I HN 0.293 nan 8.210 nan 0.000 0.409 134 K N 0.962 121.282 120.400 -0.132 0.000 2.057 134 K HA -0.190 4.132 4.320 0.004 0.000 0.207 134 K C 2.137 178.763 176.600 0.043 0.000 1.049 134 K CA 1.426 57.729 56.287 0.027 0.000 0.931 134 K CB -0.143 32.454 32.500 0.162 0.000 0.714 134 K HN 0.284 nan 8.250 nan 0.000 0.440 135 K N 0.448 120.864 120.400 0.027 0.000 2.026 135 K HA -0.172 4.151 4.320 0.004 0.000 0.208 135 K C 2.434 179.041 176.600 0.012 0.000 1.048 135 K CA 1.438 57.743 56.287 0.029 0.000 0.929 135 K CB -0.452 32.058 32.500 0.017 0.000 0.713 135 K HN 0.226 nan 8.250 nan 0.000 0.439 136 C N 1.272 120.558 119.300 -0.023 0.000 2.429 136 C HA -0.082 4.381 4.460 0.004 0.000 0.277 136 C C 2.495 177.497 174.990 0.020 0.000 1.262 136 C CA 0.534 59.542 59.018 -0.016 0.000 1.733 136 C CB -0.835 26.867 27.740 -0.064 0.000 2.010 136 C HN 0.372 nan 8.230 nan 0.000 0.483 137 I N 1.152 121.726 120.570 0.006 0.000 2.226 137 I HA -0.158 4.015 4.170 0.004 0.000 0.245 137 I C 2.374 178.582 176.117 0.152 0.000 1.100 137 I CA 2.027 63.388 61.300 0.101 0.000 1.374 137 I CB -0.634 37.399 38.000 0.054 0.000 1.057 137 I HN 0.453 nan 8.210 nan 0.000 0.413 138 N N 1.037 119.808 118.700 0.119 0.000 2.188 138 N HA -0.160 4.583 4.740 0.004 0.000 0.184 138 N C 1.588 177.134 175.510 0.061 0.000 1.018 138 N CA 1.236 54.361 53.050 0.124 0.000 0.858 138 N CB -0.054 38.509 38.487 0.126 0.000 0.989 138 N HN 0.181 nan 8.380 nan 0.000 0.426 139 N N 0.409 119.130 118.700 0.035 0.000 2.120 139 N HA -0.063 4.680 4.740 0.004 0.000 0.188 139 N C 1.683 177.199 175.510 0.010 0.000 1.024 139 N CA 0.797 53.845 53.050 -0.003 0.000 0.852 139 N CB -0.248 38.241 38.487 0.003 0.000 1.003 139 N HN 0.370 nan 8.380 nan 0.000 0.424 140 I N 0.686 121.288 120.570 0.054 0.000 2.226 140 I HA -0.243 3.930 4.170 0.004 0.000 0.245 140 I C 1.963 178.067 176.117 -0.021 0.000 1.100 140 I CA 0.908 62.243 61.300 0.060 0.000 1.374 140 I CB -0.164 37.829 38.000 -0.011 0.000 1.057 140 I HN 0.049 nan 8.210 nan 0.000 0.413 141 S N 0.160 115.844 115.700 -0.026 0.000 2.368 141 S HA -0.187 4.285 4.470 0.004 0.000 0.224 141 S C 1.852 176.451 174.600 -0.002 0.000 1.029 141 S CA 1.219 59.423 58.200 0.007 0.000 0.988 141 S CB -0.266 63.031 63.200 0.162 0.000 0.838 141 S HN 0.454 nan 8.310 nan 0.000 0.462 142 E N 0.960 121.077 120.200 -0.138 0.000 2.110 142 E HA -0.153 4.200 4.350 0.004 0.000 0.193 142 E C 2.092 178.435 176.600 -0.429 0.000 0.988 142 E CA 0.865 56.927 56.400 -0.563 0.000 0.804 142 E CB -0.069 29.353 29.700 -0.464 0.000 0.745 142 E HN 0.384 nan 8.360 nan 0.000 0.458 143 K N -0.105 120.181 120.400 -0.190 0.000 2.097 143 K HA -0.069 4.254 4.320 0.004 0.000 0.205 143 K C 1.182 177.732 176.600 -0.082 0.000 1.050 143 K CA 1.364 57.559 56.287 -0.152 0.000 0.938 143 K CB 0.168 32.587 32.500 -0.135 0.000 0.718 143 K HN 0.084 nan 8.250 nan 0.000 0.442 144 A N -0.088 122.755 122.820 0.039 0.000 2.674 144 A HA 0.322 4.644 4.320 0.004 0.000 0.274 144 A C 0.228 177.869 177.584 0.095 0.000 1.065 144 A CA -0.111 51.981 52.037 0.092 0.000 0.978 144 A CB 0.718 19.875 19.000 0.261 0.000 1.242 144 A HN 0.297 nan 8.150 nan 0.000 0.583 145 G N -0.013 108.857 108.800 0.118 0.000 2.477 145 G HA2 0.444 4.407 3.960 0.004 0.000 0.304 145 G HA3 0.444 4.407 3.960 0.004 0.000 0.304 145 G C -0.167 174.880 174.900 0.245 0.000 1.175 145 G CA -0.546 44.655 45.100 0.169 0.000 0.907 145 G HN 0.352 nan 8.290 nan 0.000 0.509 146 K N 0.416 120.915 120.400 0.165 0.000 2.326 146 K HA 0.144 4.466 4.320 0.004 0.000 0.275 146 K C 0.073 176.689 176.600 0.027 0.000 1.018 146 K CA -0.168 56.185 56.287 0.110 0.000 0.962 146 K CB 0.405 32.954 32.500 0.082 0.000 0.953 146 K HN 0.317 nan 8.250 nan 0.000 0.475 147 K N 4.034 124.398 120.400 -0.060 0.000 2.322 147 K HA 0.214 4.537 4.320 0.004 0.000 0.283 147 K C -0.531 175.974 176.600 -0.158 0.000 1.042 147 K CA -0.083 56.031 56.287 -0.288 0.000 0.958 147 K CB 0.547 32.928 32.500 -0.198 0.000 0.984 147 K HN 0.429 nan 8.250 nan 0.000 0.473 148 L N 2.229 123.346 121.223 -0.176 0.000 2.386 148 L HA 0.396 4.738 4.340 0.004 0.000 0.271 148 L C -0.387 176.510 176.870 0.045 0.000 0.993 148 L CA -0.775 54.050 54.840 -0.025 0.000 0.819 148 L CB 2.010 44.077 42.059 0.013 0.000 1.294 148 L HN 0.657 nan 8.230 nan 0.000 0.414 149 E N 2.344 122.593 120.200 0.081 0.000 2.171 149 E HA 0.428 4.780 4.350 0.004 0.000 0.271 149 E C -2.047 174.692 176.600 0.232 0.000 0.916 149 E CA -0.570 55.908 56.400 0.130 0.000 0.774 149 E CB 1.934 31.667 29.700 0.055 0.000 1.128 149 E HN 0.487 nan 8.360 nan 0.000 0.403 150 Y N 3.936 124.318 120.300 0.136 0.000 2.323 150 Y HA 0.196 4.748 4.550 0.004 0.000 0.322 150 Y C -0.968 175.003 175.900 0.119 0.000 1.133 150 Y CA -0.925 57.227 58.100 0.086 0.000 1.093 150 Y CB 1.010 39.453 38.460 -0.029 0.000 1.203 150 Y HN 0.707 nan 8.280 nan 0.000 0.427 151 K N 4.785 124.895 120.400 -0.484 0.000 3.156 151 K HA -0.236 4.087 4.320 0.004 0.000 0.266 151 K C 0.942 177.446 176.600 -0.159 0.000 0.966 151 K CA 1.181 57.230 56.287 -0.397 0.000 0.719 151 K CB -1.560 30.592 32.500 -0.579 0.000 1.333 151 K HN 1.488 nan 8.250 nan 0.000 0.468 152 G N -0.419 108.326 108.800 -0.093 0.000 2.205 152 G HA2 -0.354 3.609 3.960 0.004 0.000 0.261 152 G HA3 -0.354 3.609 3.960 0.004 0.000 0.261 152 G C -0.021 174.848 174.900 -0.052 0.000 0.980 152 G CA 0.952 46.015 45.100 -0.062 0.000 0.632 152 G HN 0.380 nan 8.290 nan 0.000 0.533 153 K N -0.122 120.258 120.400 -0.033 0.000 2.203 153 K HA 0.709 5.031 4.320 0.004 0.000 0.251 153 K C -0.139 176.382 176.600 -0.131 0.000 0.944 153 K CA -0.928 55.280 56.287 -0.130 0.000 0.829 153 K CB 1.973 34.312 32.500 -0.268 0.000 1.125 153 K HN 0.157 nan 8.250 nan 0.000 0.430 154 I N 3.273 123.714 120.570 -0.215 0.000 2.315 154 I HA 0.223 4.396 4.170 0.004 0.000 0.291 154 I C -0.703 175.205 176.117 -0.348 0.000 1.006 154 I CA -0.571 60.607 61.300 -0.204 0.000 1.265 154 I CB 0.347 38.237 38.000 -0.184 0.000 1.387 154 I HN 0.437 nan 8.210 nan 0.000 0.475 155 Y N 5.154 125.331 120.300 -0.204 0.000 2.534 155 Y HA 0.473 5.025 4.550 0.003 0.000 0.329 155 Y C -0.702 174.986 175.900 -0.354 0.000 1.154 155 Y CA -0.554 57.470 58.100 -0.127 0.000 1.192 155 Y CB 1.424 39.850 38.460 -0.057 0.000 1.275 155 Y HN 0.310 nan 8.280 nan 0.000 0.491 156 Y N 0.596 121.002 120.300 0.176 0.000 2.350 156 Y HA 0.613 5.166 4.550 0.005 0.000 0.338 156 Y C 0.238 176.212 175.900 0.124 0.000 0.961 156 Y CA -1.229 56.940 58.100 0.115 0.000 1.100 156 Y CB 1.344 39.844 38.460 0.068 0.000 1.179 156 Y HN 0.700 nan 8.280 nan 0.000 0.454 157 A N 3.226 126.163 122.820 0.193 0.000 2.386 157 A HA 0.276 4.599 4.320 0.004 0.000 0.246 157 A C -0.648 177.073 177.584 0.227 0.000 1.089 157 A CA -0.290 51.856 52.037 0.182 0.000 0.790 157 A CB 0.125 19.210 19.000 0.142 0.000 1.042 157 A HN 0.675 nan 8.150 nan 0.000 0.497 158 F N 1.395 121.395 119.950 0.083 0.000 2.518 158 F HA 0.402 4.931 4.527 0.004 0.000 0.359 158 F C -1.847 174.024 175.800 0.118 0.000 1.118 158 F CA -1.558 56.490 58.000 0.079 0.000 1.287 158 F CB 0.419 39.439 39.000 0.033 0.000 1.132 158 F HN 0.299 nan 8.300 nan 0.000 0.587 159 P HA 0.114 nan 4.420 nan 0.000 0.269 159 P C -0.752 176.603 177.300 0.092 0.000 1.215 159 P CA -0.247 62.771 63.100 -0.138 0.000 0.780 159 P CB 0.390 31.927 31.700 -0.271 0.000 0.898 160 T N -1.814 112.810 114.554 0.118 0.000 2.788 160 T HA 0.105 4.457 4.350 0.004 0.000 0.287 160 T C 1.350 176.108 174.700 0.098 0.000 1.007 160 T CA -0.618 61.557 62.100 0.124 0.000 1.005 160 T CB 0.043 68.962 68.868 0.086 0.000 1.012 160 T HN 0.028 nan 8.240 nan 0.000 0.530 161 V N 1.157 121.020 119.914 -0.085 0.000 2.343 161 V HA -0.149 3.973 4.120 0.004 0.000 0.247 161 V C 2.518 178.673 176.094 0.102 0.000 1.051 161 V CA 2.095 64.289 62.300 -0.176 0.000 1.036 161 V CB -0.898 30.710 31.823 -0.357 0.000 0.654 161 V HN 0.857 nan 8.190 nan 0.000 0.451 162 D N -0.173 120.306 120.400 0.132 0.000 2.123 162 D HA -0.137 4.506 4.640 0.004 0.000 0.196 162 D C 2.289 178.680 176.300 0.152 0.000 0.992 162 D CA 1.039 55.158 54.000 0.198 0.000 0.833 162 D CB -0.218 40.688 40.800 0.177 0.000 0.954 162 D HN 0.270 nan 8.370 nan 0.000 0.455 163 K N 0.249 120.727 120.400 0.129 0.000 2.097 163 K HA 0.011 4.334 4.320 0.004 0.000 0.205 163 K C 2.300 179.013 176.600 0.188 0.000 1.050 163 K CA 0.209 56.577 56.287 0.136 0.000 0.938 163 K CB -0.472 32.099 32.500 0.119 0.000 0.718 163 K HN 0.243 nan 8.250 nan 0.000 0.442 164 L N 0.240 121.529 121.223 0.111 0.000 2.291 164 L HA -0.123 4.219 4.340 0.004 0.000 0.214 164 L C 2.466 179.420 176.870 0.139 0.000 1.120 164 L CA 0.736 55.541 54.840 -0.057 0.000 0.799 164 L CB -0.295 41.757 42.059 -0.012 0.000 0.925 164 L HN 0.349 nan 8.230 nan 0.000 0.446 165 H N 0.144 119.247 119.070 0.055 0.000 2.524 165 H HA -0.103 4.455 4.556 0.004 0.000 0.282 165 H C 1.453 176.766 175.328 -0.025 0.000 1.016 165 H CA 0.838 56.858 56.048 -0.047 0.000 1.270 165 H CB 0.505 30.027 29.762 -0.400 0.000 1.394 165 H HN 0.486 nan 8.280 nan 0.000 0.568 166 E N -0.032 120.172 120.200 0.006 0.000 2.358 166 E HA -0.035 4.318 4.350 0.004 0.000 0.195 166 E C -0.263 176.315 176.600 -0.037 0.000 1.010 166 E CA -0.225 56.136 56.400 -0.065 0.000 0.856 166 E CB 0.141 29.834 29.700 -0.011 0.000 0.795 166 E HN 0.204 nan 8.360 nan 0.000 0.504 167 F N 1.977 121.774 119.950 -0.256 0.000 2.529 167 F HA 0.016 4.545 4.527 0.004 0.000 0.365 167 F C 1.373 177.027 175.800 -0.243 0.000 1.102 167 F CA -0.275 57.495 58.000 -0.383 0.000 1.271 167 F CB 0.543 39.033 39.000 -0.849 0.000 1.120 167 F HN -0.189 nan 8.300 nan 0.000 0.579 168 T N -1.090 113.406 114.554 -0.096 0.000 2.936 168 T HA 0.247 4.600 4.350 0.004 0.000 0.282 168 T C 1.046 175.810 174.700 0.107 0.000 1.003 168 T CA -0.703 61.394 62.100 -0.005 0.000 1.005 168 T CB 1.316 70.148 68.868 -0.060 0.000 1.097 168 T HN 0.726 nan 8.240 nan 0.000 0.532 169 E N 0.263 120.559 120.200 0.159 0.000 2.118 169 E HA -0.214 4.138 4.350 0.004 0.000 0.195 169 E C 2.006 178.703 176.600 0.162 0.000 0.992 169 E CA 1.220 57.759 56.400 0.232 0.000 0.804 169 E CB -0.075 29.702 29.700 0.128 0.000 0.741 169 E HN 0.731 nan 8.360 nan 0.000 0.458 170 K N 0.355 120.788 120.400 0.054 0.000 2.097 170 K HA -0.190 4.132 4.320 0.004 0.000 0.206 170 K C 1.639 178.221 176.600 -0.030 0.000 1.049 170 K CA 1.786 58.077 56.287 0.006 0.000 0.933 170 K CB 0.017 32.498 32.500 -0.031 0.000 0.717 170 K HN 0.113 nan 8.250 nan 0.000 0.442 171 D N 0.072 120.403 120.400 -0.114 0.000 2.123 171 D HA -0.167 4.475 4.640 0.004 0.000 0.196 171 D C 1.771 178.002 176.300 -0.116 0.000 0.992 171 D CA 1.179 55.019 54.000 -0.267 0.000 0.833 171 D CB -0.223 40.206 40.800 -0.619 0.000 0.954 171 D HN 0.199 nan 8.370 nan 0.000 0.455 172 F N 1.535 121.566 119.950 0.134 0.000 2.186 172 F HA -0.053 4.477 4.527 0.004 0.000 0.299 172 F C 2.447 178.261 175.800 0.023 0.000 1.090 172 F CA 0.776 58.850 58.000 0.124 0.000 1.307 172 F CB -0.432 38.617 39.000 0.082 0.000 1.019 172 F HN -0.041 nan 8.300 nan 0.000 0.489 173 E N 0.041 120.345 120.200 0.173 0.000 2.110 173 E HA -0.207 4.145 4.350 0.004 0.000 0.193 173 E C 1.991 178.610 176.600 0.032 0.000 0.988 173 E CA 1.392 57.835 56.400 0.071 0.000 0.804 173 E CB -0.256 29.470 29.700 0.042 0.000 0.745 173 E HN 0.533 nan 8.360 nan 0.000 0.458 174 E N -0.073 120.132 120.200 0.009 0.000 2.150 174 E HA -0.137 4.216 4.350 0.004 0.000 0.193 174 E C 1.786 178.378 176.600 -0.013 0.000 0.985 174 E CA 0.747 57.132 56.400 -0.025 0.000 0.814 174 E CB -0.042 29.615 29.700 -0.072 0.000 0.752 174 E HN 0.267 nan 8.360 nan 0.000 0.466 175 C N 0.528 119.843 119.300 0.024 0.000 2.539 175 C HA 0.056 4.518 4.460 0.004 0.000 0.271 175 C C 1.093 176.101 174.990 0.031 0.000 1.412 175 C CA 0.339 59.382 59.018 0.040 0.000 1.729 175 C CB -1.091 26.719 27.740 0.117 0.000 1.739 175 C HN 0.461 nan 8.230 nan 0.000 0.570 176 T N -0.075 114.491 114.554 0.021 0.000 3.936 176 T HA -0.212 4.140 4.350 0.004 0.000 0.373 176 T C 0.572 175.253 174.700 -0.032 0.000 0.759 176 T CA 0.647 62.744 62.100 -0.005 0.000 2.004 176 T CB -1.258 67.602 68.868 -0.014 0.000 1.792 176 T HN 0.688 nan 8.240 nan 0.000 0.827 177 A N 0.816 123.620 122.820 -0.026 0.000 2.238 177 A HA 0.608 4.931 4.320 0.004 0.000 0.210 177 A C 2.172 179.626 177.584 -0.216 0.000 1.179 177 A CA 1.113 53.086 52.037 -0.106 0.000 0.827 177 A CB -0.648 18.317 19.000 -0.058 0.000 0.856 177 A HN 2.372 nan 8.150 nan 0.000 0.488 178 G N 0.150 108.869 108.800 -0.137 0.000 2.566 178 G HA2 -0.376 3.586 3.960 0.004 0.000 0.280 178 G HA3 -0.376 3.586 3.960 0.004 0.000 0.280 178 G C 0.641 175.440 174.900 -0.169 0.000 1.225 178 G CA 0.773 45.788 45.100 -0.142 0.000 0.966 178 G HN 1.311 nan 8.290 nan 0.000 0.560 179 F N 0.964 120.871 119.950 -0.071 0.000 2.494 179 F HA 0.184 4.714 4.527 0.005 0.000 0.298 179 F C 2.402 178.029 175.800 -0.289 0.000 1.106 179 F CA 1.550 59.465 58.000 -0.142 0.000 1.452 179 F CB -0.398 38.538 39.000 -0.107 0.000 1.085 179 F HN 0.325 nan 8.300 nan 0.000 0.569 180 R N 0.806 120.895 120.500 -0.685 0.000 2.307 180 R HA 0.222 4.564 4.340 0.004 0.000 0.199 180 R C 2.365 178.459 176.300 -0.343 0.000 1.000 180 R CA 0.517 56.327 56.100 -0.484 0.000 1.023 180 R CB -0.469 29.578 30.300 -0.423 0.000 0.908 180 R HN 0.425 nan 8.270 nan 0.000 0.473 181 A N 2.991 125.654 122.820 -0.261 0.000 1.892 181 A HA -0.282 4.041 4.320 0.004 0.000 0.218 181 A C 2.044 179.528 177.584 -0.167 0.000 1.188 181 A CA 1.935 53.883 52.037 -0.149 0.000 0.631 181 A CB -0.364 18.653 19.000 0.028 0.000 0.822 181 A HN 0.422 nan 8.150 nan 0.000 0.447 182 K N -1.925 118.367 120.400 -0.180 0.000 2.097 182 K HA -0.182 4.141 4.320 0.004 0.000 0.206 182 K C 1.743 178.330 176.600 -0.022 0.000 1.049 182 K CA 1.670 57.896 56.287 -0.101 0.000 0.933 182 K CB -0.580 31.845 32.500 -0.126 0.000 0.717 182 K HN 0.437 nan 8.250 nan 0.000 0.442 183 Y N 1.803 122.078 120.300 -0.043 0.000 2.200 183 Y HA -0.022 4.531 4.550 0.004 0.000 0.290 183 Y C 2.251 178.066 175.900 -0.141 0.000 1.137 183 Y CA 0.278 58.351 58.100 -0.045 0.000 1.163 183 Y CB -0.745 37.699 38.460 -0.027 0.000 0.988 183 Y HN -0.070 nan 8.280 nan 0.000 0.518 184 L N -0.275 120.831 121.223 -0.196 0.000 2.046 184 L HA -0.214 4.128 4.340 0.004 0.000 0.208 184 L C 2.501 179.118 176.870 -0.421 0.000 1.077 184 L CA 1.652 56.176 54.840 -0.526 0.000 0.747 184 L CB -0.516 40.806 42.059 -1.228 0.000 0.896 184 L HN 0.070 nan 8.230 nan 0.000 0.432 185 K N 0.746 120.972 120.400 -0.291 0.000 2.026 185 K HA -0.243 4.079 4.320 0.004 0.000 0.208 185 K C 1.687 178.383 176.600 0.160 0.000 1.048 185 K CA 2.043 58.410 56.287 0.133 0.000 0.929 185 K CB -0.419 32.222 32.500 0.236 0.000 0.713 185 K HN 0.216 nan 8.250 nan 0.000 0.439 186 D N -1.192 119.289 120.400 0.136 0.000 2.117 186 D HA -0.117 4.525 4.640 0.004 0.000 0.197 186 D C 1.362 177.792 176.300 0.217 0.000 0.987 186 D CA 1.739 55.846 54.000 0.178 0.000 0.829 186 D CB -0.107 40.804 40.800 0.185 0.000 0.961 186 D HN 0.302 nan 8.370 nan 0.000 0.460 187 T N -0.778 113.893 114.554 0.196 0.000 2.708 187 T HA -0.112 4.241 4.350 0.004 0.000 0.266 187 T C 2.040 176.904 174.700 0.275 0.000 1.037 187 T CA 1.155 63.406 62.100 0.252 0.000 1.146 187 T CB -0.336 68.563 68.868 0.051 0.000 0.865 187 T HN -0.004 nan 8.240 nan 0.000 0.435 188 V N 2.095 122.156 119.914 0.245 0.000 2.407 188 V HA -0.160 3.963 4.120 0.004 0.000 0.248 188 V C 2.319 178.630 176.094 0.362 0.000 1.055 188 V CA 1.579 64.094 62.300 0.358 0.000 1.049 188 V CB -0.573 31.482 31.823 0.387 0.000 0.662 188 V HN 0.431 nan 8.190 nan 0.000 0.455 189 D N 0.257 120.861 120.400 0.341 0.000 2.117 189 D HA -0.152 4.491 4.640 0.004 0.000 0.197 189 D C 2.400 178.862 176.300 0.269 0.000 0.987 189 D CA 1.288 55.490 54.000 0.335 0.000 0.829 189 D CB -0.238 40.732 40.800 0.283 0.000 0.961 189 D HN 0.421 nan 8.370 nan 0.000 0.460 190 R N 0.067 120.725 120.500 0.264 0.000 2.148 190 R HA -0.001 4.342 4.340 0.004 0.000 0.227 190 R C 2.173 178.611 176.300 0.230 0.000 1.103 190 R CA 0.397 56.630 56.100 0.222 0.000 0.983 190 R CB 0.107 30.541 30.300 0.224 0.000 0.874 190 R HN 0.204 nan 8.270 nan 0.000 0.451 191 I N -0.311 120.435 120.570 0.294 0.000 2.277 191 I HA -0.230 3.943 4.170 0.004 0.000 0.243 191 I C 2.129 178.305 176.117 0.098 0.000 1.094 191 I CA 1.205 62.640 61.300 0.225 0.000 1.393 191 I CB -0.903 37.242 38.000 0.240 0.000 1.078 191 I HN 0.107 nan 8.210 nan 0.000 0.417 192 Y N 3.488 123.772 120.300 -0.028 0.000 2.128 192 Y HA -0.314 4.239 4.550 0.004 0.000 0.284 192 Y C 2.148 177.964 175.900 -0.140 0.000 1.154 192 Y CA 2.407 60.405 58.100 -0.170 0.000 1.149 192 Y CB -0.458 37.732 38.460 -0.450 0.000 0.976 192 Y HN 0.462 nan 8.280 nan 0.000 0.505 193 N N -0.529 118.148 118.700 -0.038 0.000 2.461 193 N HA 0.107 4.850 4.740 0.004 0.000 0.188 193 N C 1.323 176.781 175.510 -0.087 0.000 1.134 193 N CA 0.928 53.925 53.050 -0.088 0.000 0.878 193 N CB -0.214 38.301 38.487 0.046 0.000 0.972 193 N HN 0.439 nan 8.380 nan 0.000 0.456 194 G N 0.097 108.857 108.800 -0.066 0.000 2.148 194 G HA2 -0.399 3.564 3.960 0.004 0.000 0.254 194 G HA3 -0.399 3.564 3.960 0.004 0.000 0.254 194 G C 0.597 175.481 174.900 -0.027 0.000 0.981 194 G CA 0.445 45.515 45.100 -0.050 0.000 0.670 194 G HN 0.533 nan 8.290 nan 0.000 0.528 195 E N -0.785 119.413 120.200 -0.004 0.000 2.110 195 E HA 0.039 4.392 4.350 0.004 0.000 0.193 195 E C 0.877 177.451 176.600 -0.044 0.000 0.988 195 E CA 0.671 57.057 56.400 -0.023 0.000 0.804 195 E CB -0.033 29.662 29.700 -0.008 0.000 0.745 195 E HN 0.589 nan 8.360 nan 0.000 0.458 196 L N 1.331 122.550 121.223 -0.007 0.000 2.385 196 L HA 0.335 4.678 4.340 0.004 0.000 0.273 196 L C -0.475 176.465 176.870 0.117 0.000 0.990 196 L CA -0.769 54.066 54.840 -0.007 0.000 0.821 196 L CB 1.832 43.770 42.059 -0.202 0.000 1.279 196 L HN -0.017 nan 8.230 nan 0.000 0.412 197 N N 3.550 122.325 118.700 0.124 0.000 2.479 197 N HA 0.311 5.053 4.740 0.004 0.000 0.261 197 N C 0.614 176.249 175.510 0.209 0.000 0.979 197 N CA -0.373 52.764 53.050 0.146 0.000 0.930 197 N CB 1.841 40.385 38.487 0.095 0.000 1.172 197 N HN 0.644 nan 8.380 nan 0.000 0.499 198 L N 2.301 123.643 121.223 0.198 0.000 2.083 198 L HA -0.122 4.221 4.340 0.004 0.000 0.209 198 L C 2.287 179.236 176.870 0.130 0.000 1.083 198 L CA 1.160 56.110 54.840 0.183 0.000 0.752 198 L CB -0.151 42.012 42.059 0.174 0.000 0.899 198 L HN 0.662 nan 8.230 nan 0.000 0.433 199 E N -0.236 120.035 120.200 0.118 0.000 2.077 199 E HA -0.287 4.066 4.350 0.004 0.000 0.193 199 E C 2.216 178.873 176.600 0.095 0.000 0.989 199 E CA 1.360 57.814 56.400 0.090 0.000 0.800 199 E CB -0.157 29.592 29.700 0.081 0.000 0.746 199 E HN 0.461 nan 8.360 nan 0.000 0.452 200 Y N 1.107 121.422 120.300 0.024 0.000 2.163 200 Y HA -0.152 4.401 4.550 0.004 0.000 0.288 200 Y C 1.992 177.901 175.900 0.015 0.000 1.136 200 Y CA 1.735 59.843 58.100 0.013 0.000 1.147 200 Y CB -0.227 38.238 38.460 0.008 0.000 0.987 200 Y HN 0.018 nan 8.280 nan 0.000 0.509 201 I N 0.470 121.050 120.570 0.016 0.000 2.208 201 I HA -0.327 3.846 4.170 0.004 0.000 0.245 201 I C 2.496 178.547 176.117 -0.109 0.000 1.097 201 I CA 1.848 63.112 61.300 -0.060 0.000 1.363 201 I CB -0.418 37.638 38.000 0.093 0.000 1.051 201 I HN 0.162 nan 8.210 nan 0.000 0.413 202 K N 0.912 121.279 120.400 -0.056 0.000 2.280 202 K HA -0.163 4.160 4.320 0.004 0.000 0.202 202 K C 2.124 178.659 176.600 -0.108 0.000 1.047 202 K CA 1.588 57.836 56.287 -0.065 0.000 0.942 202 K CB 0.001 32.487 32.500 -0.022 0.000 0.739 202 K HN 0.387 nan 8.250 nan 0.000 0.457 203 S N 0.050 115.656 115.700 -0.157 0.000 2.496 203 S HA 0.058 4.531 4.470 0.004 0.000 0.224 203 S C 0.841 175.322 174.600 -0.199 0.000 0.996 203 S CA -0.267 57.834 58.200 -0.165 0.000 0.927 203 S CB -0.305 62.795 63.200 -0.167 0.000 0.774 203 S HN 0.145 nan 8.310 nan 0.000 0.524 204 L N 2.922 123.993 121.223 -0.254 0.000 2.464 204 L HA 0.257 4.600 4.340 0.004 0.000 0.264 204 L C 0.659 177.453 176.870 -0.127 0.000 1.199 204 L CA -0.657 54.056 54.840 -0.212 0.000 0.818 204 L CB 0.011 41.935 42.059 -0.225 0.000 1.102 204 L HN 0.371 nan 8.230 nan 0.000 0.473 205 N N -0.389 118.254 118.700 -0.094 0.000 2.371 205 N HA -0.026 4.717 4.740 0.004 0.000 0.243 205 N C 0.198 175.670 175.510 -0.063 0.000 1.287 205 N CA -0.393 52.616 53.050 -0.069 0.000 0.911 205 N CB 0.349 38.806 38.487 -0.050 0.000 1.142 205 N HN 0.454 nan 8.380 nan 0.000 0.451 206 D N -0.195 120.169 120.400 -0.061 0.000 2.154 206 D HA -0.218 4.425 4.640 0.004 0.000 0.190 206 D C 1.161 177.445 176.300 -0.027 0.000 1.003 206 D CA 1.606 55.571 54.000 -0.058 0.000 0.849 206 D CB -0.315 40.446 40.800 -0.064 0.000 0.942 206 D HN 0.548 nan 8.370 nan 0.000 0.446 207 N N 0.486 119.170 118.700 -0.027 0.000 2.142 207 N HA -0.108 4.635 4.740 0.004 0.000 0.186 207 N C 1.633 177.165 175.510 0.036 0.000 1.023 207 N CA 0.755 53.803 53.050 -0.004 0.000 0.852 207 N CB -0.185 38.289 38.487 -0.022 0.000 0.998 207 N HN 0.441 nan 8.380 nan 0.000 0.424 208 E N 0.138 120.341 120.200 0.005 0.000 2.150 208 E HA -0.105 4.247 4.350 0.004 0.000 0.193 208 E C 2.058 178.660 176.600 0.002 0.000 0.985 208 E CA 0.510 56.912 56.400 0.003 0.000 0.814 208 E CB -0.139 29.548 29.700 -0.022 0.000 0.752 208 E HN 0.321 nan 8.360 nan 0.000 0.466 209 C N 0.738 120.031 119.300 -0.012 0.000 2.432 209 C HA -0.181 4.281 4.460 0.004 0.000 0.277 209 C C 2.683 177.688 174.990 0.025 0.000 1.249 209 C CA 1.548 60.555 59.018 -0.018 0.000 1.725 209 C CB -0.916 26.797 27.740 -0.044 0.000 2.028 209 C HN 0.520 nan 8.230 nan 0.000 0.477 210 H N 0.714 119.757 119.070 -0.045 0.000 2.319 210 H HA -0.104 4.455 4.556 0.004 0.000 0.299 210 H C 2.223 177.543 175.328 -0.013 0.000 1.092 210 H CA 2.443 58.471 56.048 -0.033 0.000 1.302 210 H CB -0.141 29.598 29.762 -0.038 0.000 1.373 210 H HN 0.469 nan 8.280 nan 0.000 0.497 211 E N 0.420 120.653 120.200 0.055 0.000 2.077 211 E HA -0.144 4.208 4.350 0.004 0.000 0.193 211 E C 2.195 178.765 176.600 -0.050 0.000 0.989 211 E CA 0.953 57.352 56.400 -0.003 0.000 0.800 211 E CB -0.073 29.649 29.700 0.037 0.000 0.746 211 E HN 0.624 nan 8.360 nan 0.000 0.452 212 E N 0.688 120.870 120.200 -0.030 0.000 2.072 212 E HA -0.084 4.268 4.350 0.004 0.000 0.191 212 E C 2.428 178.991 176.600 -0.063 0.000 0.985 212 E CA 0.378 56.752 56.400 -0.043 0.000 0.801 212 E CB -0.325 29.378 29.700 0.005 0.000 0.750 212 E HN 0.290 nan 8.360 nan 0.000 0.452 213 L N 0.771 121.990 121.223 -0.007 0.000 2.131 213 L HA -0.158 4.185 4.340 0.004 0.000 0.210 213 L C 2.252 179.166 176.870 0.072 0.000 1.092 213 L CA 1.105 56.015 54.840 0.116 0.000 0.759 213 L CB -0.300 41.782 42.059 0.038 0.000 0.903 213 L HN 0.031 nan 8.230 nan 0.000 0.435 214 K N 0.118 120.461 120.400 -0.094 0.000 2.515 214 K HA -0.128 4.195 4.320 0.004 0.000 0.196 214 K C 1.816 178.377 176.600 -0.065 0.000 1.038 214 K CA 0.631 56.862 56.287 -0.095 0.000 0.967 214 K CB 0.023 32.432 32.500 -0.152 0.000 0.780 214 K HN 0.329 nan 8.250 nan 0.000 0.483 215 K N 0.110 120.438 120.400 -0.119 0.000 2.288 215 K HA -0.020 4.303 4.320 0.004 0.000 0.201 215 K C 0.192 176.691 176.600 -0.169 0.000 1.048 215 K CA 0.487 56.668 56.287 -0.177 0.000 0.956 215 K CB 0.022 32.359 32.500 -0.272 0.000 0.746 215 K HN -0.042 nan 8.250 nan 0.000 0.461 216 F N 1.568 121.497 119.950 -0.036 0.000 2.484 216 F HA 0.047 4.576 4.527 0.004 0.000 0.360 216 F C 0.953 176.708 175.800 -0.075 0.000 1.101 216 F CA -0.279 57.704 58.000 -0.029 0.000 1.251 216 F CB 0.305 39.295 39.000 -0.018 0.000 1.132 216 F HN -0.129 nan 8.300 nan 0.000 0.570 217 M N 2.635 122.317 119.600 0.136 0.000 2.238 217 M HA 0.189 4.671 4.480 0.004 0.000 0.350 217 M C 1.200 177.345 176.300 -0.258 0.000 1.321 217 M CA 0.507 55.767 55.300 -0.067 0.000 1.097 217 M CB -0.313 32.323 32.600 0.060 0.000 1.713 217 M HN 0.916 nan 8.290 nan 0.000 0.455 218 G N 3.032 111.461 108.800 -0.618 0.000 2.194 218 G HA2 -0.155 3.808 3.960 0.004 0.000 0.236 218 G HA3 -0.155 3.808 3.960 0.004 0.000 0.236 218 G C -0.197 174.592 174.900 -0.186 0.000 0.987 218 G CA -0.214 44.529 45.100 -0.596 0.000 0.635 218 G HN 0.573 nan 8.290 nan 0.000 0.520 219 V N 1.437 121.287 119.914 -0.106 0.000 2.357 219 V HA 0.761 4.884 4.120 0.004 0.000 0.284 219 V C 0.973 177.040 176.094 -0.045 0.000 1.018 219 V CA 0.233 62.516 62.300 -0.029 0.000 0.841 219 V CB 1.029 32.877 31.823 0.042 0.000 0.991 219 V HN 0.705 nan 8.190 nan 0.000 0.437 220 G N 5.007 113.790 108.800 -0.028 0.000 2.971 220 G HA2 0.525 4.488 3.960 0.004 0.000 0.235 220 G HA3 0.525 4.488 3.960 0.004 0.000 0.235 220 G C -2.104 172.786 174.900 -0.018 0.000 1.351 220 G CA -1.075 44.012 45.100 -0.020 0.000 1.039 220 G HN 0.487 nan 8.290 nan 0.000 0.563 221 P HA -0.107 nan 4.420 nan 0.000 0.217 221 P C 1.724 179.128 177.300 0.172 0.000 1.150 221 P CA 1.060 64.259 63.100 0.165 0.000 0.832 221 P CB 0.253 32.062 31.700 0.182 0.000 0.787 222 Q N 0.009 119.868 119.800 0.099 0.000 2.049 222 Q HA -0.080 4.262 4.340 0.004 0.000 0.198 222 Q C 2.022 178.042 176.000 0.033 0.000 0.971 222 Q CA 1.560 57.408 55.803 0.074 0.000 0.833 222 Q CB -0.881 27.912 28.738 0.092 0.000 0.896 222 Q HN 0.053 nan 8.270 nan 0.000 0.434 223 V N 1.580 121.525 119.914 0.051 0.000 2.407 223 V HA -0.233 3.889 4.120 0.004 0.000 0.248 223 V C 2.556 178.621 176.094 -0.049 0.000 1.055 223 V CA 1.684 64.013 62.300 0.049 0.000 1.049 223 V CB -1.145 30.731 31.823 0.089 0.000 0.662 223 V HN 0.429 nan 8.190 nan 0.000 0.455 224 A N -0.184 122.597 122.820 -0.065 0.000 1.902 224 A HA -0.258 4.064 4.320 0.004 0.000 0.217 224 A C 2.025 179.561 177.584 -0.080 0.000 1.181 224 A CA 2.070 54.029 52.037 -0.130 0.000 0.623 224 A CB -0.626 18.136 19.000 -0.397 0.000 0.818 224 A HN 0.511 nan 8.150 nan 0.000 0.443 225 D N -0.584 119.818 120.400 0.002 0.000 2.117 225 D HA -0.114 4.528 4.640 0.004 0.000 0.197 225 D C 2.030 178.097 176.300 -0.388 0.000 0.987 225 D CA 1.251 55.200 54.000 -0.084 0.000 0.829 225 D CB -0.544 40.222 40.800 -0.058 0.000 0.961 225 D HN 0.438 nan 8.370 nan 0.000 0.460 226 C N 0.300 119.305 119.300 -0.492 0.000 2.432 226 C HA -0.074 4.389 4.460 0.004 0.000 0.277 226 C C 2.827 177.287 174.990 -0.884 0.000 1.249 226 C CA 0.063 58.497 59.018 -0.973 0.000 1.725 226 C CB -0.940 26.193 27.740 -1.012 0.000 2.028 226 C HN 0.344 nan 8.230 nan 0.000 0.477 227 I N 1.813 122.092 120.570 -0.486 0.000 2.179 227 I HA -0.297 3.876 4.170 0.004 0.000 0.242 227 I C 2.661 178.633 176.117 -0.241 0.000 1.088 227 I CA 2.210 63.349 61.300 -0.269 0.000 1.357 227 I CB -0.499 37.427 38.000 -0.124 0.000 1.051 227 I HN 0.459 nan 8.210 nan 0.000 0.409 228 M N -0.243 119.214 119.600 -0.237 0.000 2.296 228 M HA -0.120 4.363 4.480 0.004 0.000 0.265 228 M C 2.232 178.343 176.300 -0.314 0.000 1.064 228 M CA 1.656 56.830 55.300 -0.210 0.000 1.109 228 M CB -0.461 32.055 32.600 -0.139 0.000 1.396 228 M HN 0.221 nan 8.290 nan 0.000 0.430 229 L N 0.823 121.765 121.223 -0.468 0.000 2.023 229 L HA 0.050 4.393 4.340 0.004 0.000 0.205 229 L C 1.876 178.517 176.870 -0.381 0.000 1.073 229 L CA 1.924 56.431 54.840 -0.554 0.000 0.745 229 L CB -0.817 40.745 42.059 -0.829 0.000 0.900 229 L HN 0.227 nan 8.230 nan 0.000 0.435 230 F N -0.495 119.283 119.950 -0.287 0.000 2.456 230 F HA 0.051 4.580 4.527 0.004 0.000 0.298 230 F C 2.422 178.124 175.800 -0.164 0.000 1.104 230 F CA 0.757 58.613 58.000 -0.240 0.000 1.435 230 F CB -1.106 37.721 39.000 -0.289 0.000 1.078 230 F HN 0.410 nan 8.300 nan 0.000 0.546 231 S N -2.417 113.284 115.700 0.001 0.000 2.687 231 S HA 0.253 4.725 4.470 0.004 0.000 0.247 231 S C 0.982 175.563 174.600 -0.031 0.000 1.050 231 S CA -0.241 57.966 58.200 0.011 0.000 1.063 231 S CB -0.138 63.081 63.200 0.030 0.000 1.039 231 S HN 0.266 nan 8.310 nan 0.000 0.580 232 M N 0.391 119.926 119.600 -0.109 0.000 2.340 232 M HA 0.340 4.822 4.480 0.004 0.000 0.345 232 M C -0.470 175.689 176.300 -0.234 0.000 1.008 232 M CA -0.096 55.125 55.300 -0.131 0.000 0.987 232 M CB 0.552 33.081 32.600 -0.117 0.000 1.598 232 M HN 0.050 nan 8.290 nan 0.000 0.569 233 Q N 1.172 120.764 119.800 -0.347 0.000 2.453 233 Q HA -0.145 4.198 4.340 0.004 0.000 0.294 233 Q C -0.818 174.622 176.000 -0.934 0.000 1.295 233 Q CA 0.830 56.193 55.803 -0.733 0.000 0.853 233 Q CB -1.452 27.036 28.738 -0.417 0.000 1.193 233 Q HN 0.203 nan 8.270 nan 0.000 0.461 234 K N 0.751 120.765 120.400 -0.643 0.000 2.231 234 K HA 0.153 4.475 4.320 0.004 0.000 0.255 234 K C -0.022 176.327 176.600 -0.419 0.000 1.108 234 K CA -0.312 55.721 56.287 -0.423 0.000 0.997 234 K CB 0.001 32.356 32.500 -0.243 0.000 1.549 234 K HN 0.235 nan 8.250 nan 0.000 0.419 235 Y N 0.118 120.339 120.300 -0.131 0.000 2.632 235 Y HA -0.143 4.409 4.550 0.004 0.000 0.301 235 Y C 1.999 177.834 175.900 -0.108 0.000 1.172 235 Y CA 0.542 58.528 58.100 -0.190 0.000 1.328 235 Y CB -0.297 38.092 38.460 -0.118 0.000 1.016 235 Y HN 0.414 nan 8.280 nan 0.000 0.529 236 S N -0.853 114.866 115.700 0.032 0.000 2.593 236 S HA 0.366 4.838 4.470 0.004 0.000 0.217 236 S C 1.089 175.698 174.600 0.015 0.000 0.966 236 S CA -0.158 58.063 58.200 0.036 0.000 0.914 236 S CB -0.461 62.739 63.200 0.001 0.000 0.776 236 S HN 0.223 nan 8.310 nan 0.000 0.523 237 A N 1.376 124.171 122.820 -0.041 0.000 2.483 237 A HA 0.553 4.876 4.320 0.004 0.000 0.238 237 A C -0.511 177.120 177.584 0.078 0.000 1.070 237 A CA -0.063 51.939 52.037 -0.058 0.000 0.770 237 A CB -0.204 18.686 19.000 -0.184 0.000 1.008 237 A HN 0.626 nan 8.150 nan 0.000 0.497 238 F N 3.756 123.651 119.950 -0.092 0.000 2.872 238 F HA 0.352 4.881 4.527 0.004 0.000 0.365 238 F C -2.450 173.347 175.800 -0.004 0.000 1.296 238 F CA -2.345 55.646 58.000 -0.015 0.000 1.199 238 F CB 1.915 40.949 39.000 0.057 0.000 1.687 238 F HN 0.356 nan 8.300 nan 0.000 0.604 239 P HA 0.073 nan 4.420 nan 0.000 0.270 239 P C -0.543 176.658 177.300 -0.166 0.000 1.242 239 P CA 0.262 63.261 63.100 -0.168 0.000 0.768 239 P CB 1.451 33.016 31.700 -0.226 0.000 0.820 240 V N 5.083 124.984 119.914 -0.023 0.000 2.288 240 V HA 0.117 4.240 4.120 0.004 0.000 0.266 240 V C 0.899 177.054 176.094 0.103 0.000 1.048 240 V CA -0.220 62.105 62.300 0.043 0.000 0.842 240 V CB 0.402 32.304 31.823 0.131 0.000 1.064 240 V HN 0.611 nan 8.190 nan 0.000 0.472 241 D N 2.590 123.084 120.400 0.158 0.000 2.567 241 D HA 0.118 4.760 4.640 0.004 0.000 0.275 241 D C 1.406 177.786 176.300 0.133 0.000 1.195 241 D CA -0.110 54.004 54.000 0.190 0.000 1.087 241 D CB 1.073 42.072 40.800 0.332 0.000 1.165 241 D HN 0.191 nan 8.370 nan 0.000 0.609 242 T N -1.563 113.015 114.554 0.040 0.000 2.720 242 T HA -0.146 4.206 4.350 0.004 0.000 0.268 242 T C 1.597 176.175 174.700 -0.204 0.000 1.037 242 T CA 1.598 63.603 62.100 -0.159 0.000 1.144 242 T CB -0.525 68.121 68.868 -0.371 0.000 0.864 242 T HN 0.492 nan 8.240 nan 0.000 0.444 243 W N 0.426 121.773 121.300 0.079 0.000 2.381 243 W HA 0.040 4.703 4.660 0.004 0.000 0.301 243 W C 2.539 179.095 176.519 0.062 0.000 1.205 243 W CA 0.212 57.547 57.345 -0.018 0.000 1.285 243 W CB -0.566 28.710 29.460 -0.308 0.000 1.133 243 W HN 0.022 nan 8.180 nan 0.000 0.521 244 V N 0.879 121.010 119.914 0.362 0.000 2.427 244 V HA -0.301 3.821 4.120 0.004 0.000 0.248 244 V C 2.311 178.542 176.094 0.229 0.000 1.051 244 V CA 2.016 64.480 62.300 0.273 0.000 1.048 244 V CB -0.826 31.085 31.823 0.147 0.000 0.666 244 V HN 0.177 nan 8.190 nan 0.000 0.456 245 K N 0.513 121.015 120.400 0.170 0.000 2.032 245 K HA -0.244 4.078 4.320 0.004 0.000 0.209 245 K C 2.234 178.907 176.600 0.122 0.000 1.048 245 K CA 1.781 58.147 56.287 0.132 0.000 0.927 245 K CB -0.139 32.402 32.500 0.068 0.000 0.712 245 K HN 0.405 nan 8.250 nan 0.000 0.441 246 K N 0.028 120.488 120.400 0.101 0.000 2.057 246 K HA -0.129 4.193 4.320 0.004 0.000 0.207 246 K C 2.201 178.892 176.600 0.152 0.000 1.049 246 K CA 1.305 57.652 56.287 0.099 0.000 0.931 246 K CB -0.185 32.368 32.500 0.089 0.000 0.714 246 K HN 0.229 nan 8.250 nan 0.000 0.440 247 A N 1.280 124.228 122.820 0.214 0.000 1.902 247 A HA -0.156 4.167 4.320 0.004 0.000 0.217 247 A C 2.117 179.847 177.584 0.243 0.000 1.181 247 A CA 1.423 53.600 52.037 0.233 0.000 0.623 247 A CB -0.328 18.843 19.000 0.284 0.000 0.818 247 A HN 0.128 nan 8.150 nan 0.000 0.443 248 M N -0.986 118.787 119.600 0.290 0.000 2.229 248 M HA 0.023 4.505 4.480 0.004 0.000 0.264 248 M C 2.119 178.524 176.300 0.175 0.000 1.063 248 M CA 1.234 56.734 55.300 0.334 0.000 1.114 248 M CB -1.134 31.674 32.600 0.347 0.000 1.387 248 M HN 0.447 nan 8.290 nan 0.000 0.420 249 M N -1.246 118.422 119.600 0.113 0.000 2.419 249 M HA -0.088 4.395 4.480 0.004 0.000 0.264 249 M C 2.227 178.546 176.300 0.032 0.000 1.082 249 M CA 0.929 56.258 55.300 0.049 0.000 1.119 249 M CB -0.344 32.279 32.600 0.038 0.000 1.398 249 M HN 0.228 nan 8.290 nan 0.000 0.453 250 S N 0.382 116.112 115.700 0.049 0.000 2.446 250 S HA 0.071 4.544 4.470 0.004 0.000 0.225 250 S C 1.561 176.139 174.600 -0.038 0.000 1.016 250 S CA 0.670 58.881 58.200 0.019 0.000 0.943 250 S CB 0.196 63.424 63.200 0.046 0.000 0.786 250 S HN 0.444 nan 8.310 nan 0.000 0.508 251 L N -1.674 119.507 121.223 -0.070 0.000 2.526 251 L HA 0.335 4.678 4.340 0.004 0.000 0.210 251 L C 1.556 178.198 176.870 -0.380 0.000 1.048 251 L CA 0.373 55.043 54.840 -0.284 0.000 0.852 251 L CB -0.131 41.637 42.059 -0.486 0.000 1.128 251 L HN 0.260 nan 8.230 nan 0.000 0.482 252 Y N -0.654 119.642 120.300 -0.008 0.000 2.589 252 Y HA 0.290 4.843 4.550 0.004 0.000 0.271 252 Y C 0.633 176.329 175.900 -0.340 0.000 1.107 252 Y CA -0.542 57.476 58.100 -0.136 0.000 1.273 252 Y CB 0.705 39.066 38.460 -0.164 0.000 1.266 252 Y HN -0.115 nan 8.280 nan 0.000 0.504 253 V N -1.846 117.990 119.914 -0.129 0.000 3.074 253 V HA 0.947 5.069 4.120 0.004 0.000 0.314 253 V C -0.075 175.970 176.094 -0.080 0.000 1.117 253 V CA -1.573 60.613 62.300 -0.189 0.000 1.014 253 V CB 1.140 32.807 31.823 -0.260 0.000 1.057 253 V HN 0.031 nan 8.190 nan 0.000 0.438 254 A N 2.380 125.158 122.820 -0.069 0.000 2.366 254 A HA 0.654 4.977 4.320 0.004 0.000 0.249 254 A C -1.016 176.554 177.584 -0.022 0.000 1.084 254 A CA -0.983 51.033 52.037 -0.035 0.000 0.794 254 A CB -0.140 18.843 19.000 -0.027 0.000 1.034 254 A HN 0.882 nan 8.150 nan 0.000 0.491 255 P HA -0.107 nan 4.420 nan 0.000 0.228 255 P C 0.087 177.385 177.300 -0.003 0.000 1.151 255 P CA 1.325 64.422 63.100 -0.005 0.000 0.770 255 P CB 0.084 31.782 31.700 -0.004 0.000 0.786 256 D N -0.848 119.549 120.400 -0.005 0.000 2.402 256 D HA 0.051 4.694 4.640 0.004 0.000 0.216 256 D C 0.245 176.545 176.300 -0.000 0.000 1.128 256 D CA -0.371 53.628 54.000 -0.002 0.000 0.833 256 D CB -0.208 40.590 40.800 -0.002 0.000 0.971 256 D HN -0.047 nan 8.370 nan 0.000 0.503 257 V N 2.014 121.926 119.914 -0.003 0.000 2.583 257 V HA 0.191 4.314 4.120 0.004 0.000 0.287 257 V C 1.139 177.242 176.094 0.015 0.000 1.051 257 V CA -0.715 61.584 62.300 -0.001 0.000 1.010 257 V CB 1.164 32.974 31.823 -0.021 0.000 0.988 257 V HN 0.348 nan 8.190 nan 0.000 0.478 258 S N 5.062 120.775 115.700 0.022 0.000 2.589 258 S HA 0.282 4.754 4.470 0.004 0.000 0.265 258 S C 1.046 175.676 174.600 0.051 0.000 1.342 258 S CA -0.513 57.706 58.200 0.033 0.000 1.005 258 S CB 0.475 63.694 63.200 0.032 0.000 0.909 258 S HN 0.517 nan 8.310 nan 0.000 0.555 259 L N 0.850 122.108 121.223 0.059 0.000 2.131 259 L HA -0.101 4.241 4.340 0.004 0.000 0.210 259 L C 2.793 179.721 176.870 0.097 0.000 1.092 259 L CA 1.697 56.587 54.840 0.083 0.000 0.759 259 L CB -0.631 41.475 42.059 0.079 0.000 0.903 259 L HN 0.862 nan 8.230 nan 0.000 0.435 260 K N 0.869 121.315 120.400 0.076 0.000 2.057 260 K HA -0.187 4.136 4.320 0.004 0.000 0.206 260 K C 2.112 178.756 176.600 0.075 0.000 1.050 260 K CA 1.336 57.667 56.287 0.074 0.000 0.935 260 K CB 0.098 32.631 32.500 0.055 0.000 0.715 260 K HN 0.196 nan 8.250 nan 0.000 0.439 261 K N 0.418 120.858 120.400 0.067 0.000 2.148 261 K HA -0.061 4.261 4.320 0.004 0.000 0.204 261 K C 2.072 178.734 176.600 0.104 0.000 1.050 261 K CA 1.254 57.582 56.287 0.069 0.000 0.942 261 K CB -0.039 32.490 32.500 0.048 0.000 0.724 261 K HN 0.214 nan 8.250 nan 0.000 0.446 262 I N 0.512 121.149 120.570 0.113 0.000 2.252 262 I HA -0.254 3.919 4.170 0.004 0.000 0.245 262 I C 2.665 178.930 176.117 0.247 0.000 1.102 262 I CA 0.968 62.367 61.300 0.166 0.000 1.385 262 I CB -0.230 37.879 38.000 0.181 0.000 1.064 262 I HN 0.165 nan 8.210 nan 0.000 0.414 263 R N 1.204 121.845 120.500 0.236 0.000 2.073 263 R HA -0.199 4.143 4.340 0.004 0.000 0.234 263 R C 1.846 178.196 176.300 0.083 0.000 1.134 263 R CA 2.096 58.357 56.100 0.269 0.000 0.952 263 R CB -0.173 30.241 30.300 0.189 0.000 0.850 263 R HN 0.270 nan 8.270 nan 0.000 0.433 264 D N -0.076 120.352 120.400 0.047 0.000 2.144 264 D HA -0.186 4.457 4.640 0.004 0.000 0.199 264 D C 1.583 177.829 176.300 -0.090 0.000 0.984 264 D CA 1.064 55.048 54.000 -0.027 0.000 0.834 264 D CB -0.337 40.460 40.800 -0.006 0.000 0.955 264 D HN 0.241 nan 8.370 nan 0.000 0.465 265 F N 1.538 121.378 119.950 -0.183 0.000 2.102 265 F HA -0.068 4.461 4.527 0.004 0.000 0.298 265 F C 2.284 177.778 175.800 -0.510 0.000 1.105 265 F CA 1.960 59.795 58.000 -0.276 0.000 1.239 265 F CB -0.364 38.516 39.000 -0.200 0.000 0.991 265 F HN -0.035 nan 8.300 nan 0.000 0.474 266 G N 0.235 108.792 108.800 -0.405 0.000 2.421 266 G HA2 -0.235 3.728 3.960 0.004 0.000 0.216 266 G HA3 -0.235 3.728 3.960 0.004 0.000 0.216 266 G C 1.768 176.131 174.900 -0.895 0.000 1.171 266 G CA 0.708 45.169 45.100 -1.064 0.000 0.775 266 G HN 0.317 nan 8.290 nan 0.000 0.543 267 R N -0.015 120.164 120.500 -0.535 0.000 2.096 267 R HA -0.020 4.323 4.340 0.004 0.000 0.235 267 R C 2.403 178.516 176.300 -0.312 0.000 1.127 267 R CA 1.054 56.981 56.100 -0.288 0.000 0.968 267 R CB -0.229 29.980 30.300 -0.152 0.000 0.861 267 R HN 0.296 nan 8.270 nan 0.000 0.440 268 E N 1.596 121.555 120.200 -0.401 0.000 2.072 268 E HA -0.194 4.159 4.350 0.004 0.000 0.191 268 E C 1.744 178.052 176.600 -0.486 0.000 0.985 268 E CA 1.391 57.560 56.400 -0.386 0.000 0.801 268 E CB 0.126 29.588 29.700 -0.397 0.000 0.750 268 E HN 0.195 nan 8.360 nan 0.000 0.452 269 K N -0.911 119.013 120.400 -0.792 0.000 2.062 269 K HA -0.072 4.250 4.320 0.004 0.000 0.205 269 K C 1.832 178.058 176.600 -0.623 0.000 1.051 269 K CA 1.132 56.884 56.287 -0.892 0.000 0.941 269 K CB -0.101 31.509 32.500 -1.483 0.000 0.719 269 K HN 0.031 nan 8.250 nan 0.000 0.440 270 F N 0.493 120.277 119.950 -0.276 0.000 2.754 270 F HA 0.290 4.820 4.527 0.004 0.000 0.297 270 F C 1.621 177.376 175.800 -0.075 0.000 1.122 270 F CA 0.264 58.182 58.000 -0.135 0.000 1.400 270 F CB -0.523 38.423 39.000 -0.090 0.000 1.117 270 F HN 0.281 nan 8.300 nan 0.000 0.587 271 G N 1.272 110.077 108.800 0.009 0.000 2.651 271 G HA2 -0.436 3.527 3.960 0.004 0.000 0.315 271 G HA3 -0.436 3.527 3.960 0.004 0.000 0.315 271 G C 1.416 176.364 174.900 0.080 0.000 1.258 271 G CA 1.341 46.449 45.100 0.013 0.000 1.002 271 G HN 0.543 nan 8.290 nan 0.000 0.551 272 S N 0.056 115.809 115.700 0.088 0.000 2.547 272 S HA 0.224 4.697 4.470 0.004 0.000 0.235 272 S C 1.948 176.681 174.600 0.223 0.000 0.980 272 S CA 1.602 59.884 58.200 0.136 0.000 0.941 272 S CB -0.062 63.205 63.200 0.112 0.000 0.763 272 S HN 0.692 nan 8.310 nan 0.000 0.532 273 L N 0.802 122.164 121.223 0.232 0.000 2.728 273 L HA 0.293 4.635 4.340 0.004 0.000 0.238 273 L C 1.885 178.949 176.870 0.323 0.000 1.143 273 L CA -0.132 54.919 54.840 0.351 0.000 0.937 273 L CB -0.201 41.998 42.059 0.233 0.000 1.225 273 L HN 0.230 nan 8.230 nan 0.000 0.507 274 S N 1.043 116.909 115.700 0.275 0.000 2.374 274 S HA -0.191 4.282 4.470 0.004 0.000 0.227 274 S C 2.120 176.904 174.600 0.307 0.000 1.037 274 S CA 1.809 60.218 58.200 0.348 0.000 1.024 274 S CB -0.366 63.012 63.200 0.297 0.000 0.861 274 S HN 0.649 nan 8.310 nan 0.000 0.456 275 G N 0.498 109.341 108.800 0.071 0.000 2.422 275 G HA2 -0.158 3.805 3.960 0.004 0.000 0.218 275 G HA3 -0.158 3.805 3.960 0.004 0.000 0.218 275 G C 1.084 175.851 174.900 -0.221 0.000 1.146 275 G CA 0.712 45.718 45.100 -0.156 0.000 0.769 275 G HN 0.496 nan 8.290 nan 0.000 0.547 276 F N 1.631 121.604 119.950 0.037 0.000 2.128 276 F HA 0.158 4.688 4.527 0.004 0.000 0.295 276 F C 3.051 178.862 175.800 0.018 0.000 1.100 276 F CA 0.719 58.693 58.000 -0.043 0.000 1.260 276 F CB -0.750 38.246 39.000 -0.006 0.000 1.009 276 F HN 0.223 nan 8.300 nan 0.000 0.476 277 A N -0.115 122.857 122.820 0.253 0.000 1.917 277 A HA -0.273 4.050 4.320 0.004 0.000 0.219 277 A C 2.295 179.984 177.584 0.175 0.000 1.182 277 A CA 1.933 54.028 52.037 0.096 0.000 0.633 277 A CB -0.937 17.720 19.000 -0.572 0.000 0.819 277 A HN 0.423 nan 8.150 nan 0.000 0.448 278 Q N -0.748 119.154 119.800 0.169 0.000 2.084 278 Q HA -0.271 4.071 4.340 0.004 0.000 0.202 278 Q C 2.120 178.167 176.000 0.077 0.000 0.978 278 Q CA 2.315 58.119 55.803 0.001 0.000 0.844 278 Q CB -0.261 28.287 28.738 -0.315 0.000 0.898 278 Q HN 0.660 nan 8.270 nan 0.000 0.426 279 Q N -0.563 119.246 119.800 0.015 0.000 2.079 279 Q HA -0.126 4.217 4.340 0.004 0.000 0.200 279 Q C 1.736 177.813 176.000 0.128 0.000 0.974 279 Q CA 1.654 57.461 55.803 0.006 0.000 0.840 279 Q CB -0.405 28.233 28.738 -0.166 0.000 0.898 279 Q HN 0.481 nan 8.270 nan 0.000 0.430 280 Y N -0.243 120.202 120.300 0.241 0.000 2.181 280 Y HA -0.164 4.389 4.550 0.004 0.000 0.288 280 Y C 1.962 178.058 175.900 0.327 0.000 1.146 280 Y CA 1.042 59.315 58.100 0.288 0.000 1.164 280 Y CB -0.413 38.166 38.460 0.198 0.000 0.982 280 Y HN 0.076 nan 8.280 nan 0.000 0.515 281 L N -1.694 119.780 121.223 0.417 0.000 2.017 281 L HA -0.237 4.105 4.340 0.004 0.000 0.208 281 L C 2.334 179.428 176.870 0.374 0.000 1.073 281 L CA 1.568 56.622 54.840 0.356 0.000 0.745 281 L CB -0.749 41.510 42.059 0.333 0.000 0.894 281 L HN 0.193 nan 8.230 nan 0.000 0.432 282 F N -0.315 119.774 119.950 0.232 0.000 2.069 282 F HA -0.355 4.175 4.527 0.004 0.000 0.298 282 F C 2.621 178.542 175.800 0.201 0.000 1.113 282 F CA 1.756 59.888 58.000 0.221 0.000 1.214 282 F CB -0.464 38.645 39.000 0.181 0.000 0.978 282 F HN -0.009 nan 8.300 nan 0.000 0.474 283 Y N -0.214 120.305 120.300 0.365 0.000 2.128 283 Y HA -0.316 4.237 4.550 0.004 0.000 0.284 283 Y C 2.365 178.344 175.900 0.133 0.000 1.154 283 Y CA 2.010 60.264 58.100 0.256 0.000 1.149 283 Y CB -1.404 37.263 38.460 0.345 0.000 0.976 283 Y HN 0.344 nan 8.280 nan 0.000 0.505 284 Y N 0.011 120.332 120.300 0.035 0.000 2.145 284 Y HA -0.167 4.386 4.550 0.004 0.000 0.286 284 Y C 2.497 178.141 175.900 -0.426 0.000 1.145 284 Y CA 1.935 59.808 58.100 -0.378 0.000 1.148 284 Y CB -0.776 37.582 38.460 -0.171 0.000 0.981 284 Y HN 0.130 nan 8.280 nan 0.000 0.507 285 A N 0.483 123.266 122.820 -0.061 0.000 1.877 285 A HA -0.224 4.098 4.320 0.004 0.000 0.216 285 A C 2.340 179.605 177.584 -0.531 0.000 1.186 285 A CA 1.985 53.965 52.037 -0.096 0.000 0.620 285 A CB -0.828 18.275 19.000 0.171 0.000 0.822 285 A HN 0.547 nan 8.150 nan 0.000 0.443 286 R N -0.680 119.210 120.500 -1.017 0.000 2.066 286 R HA -0.105 4.237 4.340 0.004 0.000 0.232 286 R C 1.945 177.662 176.300 -0.972 0.000 1.131 286 R CA 1.441 56.479 56.100 -1.769 0.000 0.955 286 R CB -0.176 29.013 30.300 -1.851 0.000 0.851 286 R HN 0.441 nan 8.270 nan 0.000 0.432 287 E N 0.413 120.206 120.200 -0.678 0.000 2.150 287 E HA -0.119 4.234 4.350 0.004 0.000 0.193 287 E C 0.902 177.219 176.600 -0.472 0.000 0.985 287 E CA 0.851 56.967 56.400 -0.473 0.000 0.814 287 E CB -0.105 29.361 29.700 -0.390 0.000 0.752 287 E HN 0.419 nan 8.360 nan 0.000 0.466 288 N N 1.042 119.357 118.700 -0.640 0.000 2.270 288 N HA -0.043 4.700 4.740 0.004 0.000 0.198 288 N C -0.178 175.147 175.510 -0.309 0.000 1.117 288 N CA -0.046 52.683 53.050 -0.535 0.000 0.845 288 N CB -0.109 37.870 38.487 -0.847 0.000 0.980 288 N HN 0.273 nan 8.380 nan 0.000 0.486 289 N N 1.626 120.154 118.700 -0.287 0.000 2.689 289 N HA -0.180 4.563 4.740 0.004 0.000 0.263 289 N C 0.081 175.648 175.510 0.095 0.000 0.987 289 N CA -0.202 52.828 53.050 -0.034 0.000 0.782 289 N CB -1.031 37.464 38.487 0.014 0.000 0.903 289 N HN 0.434 nan 8.380 nan 0.000 0.547 290 I N 0.000 120.647 120.570 0.128 0.000 2.984 290 I HA 0.000 4.173 4.170 0.004 0.000 0.288 290 I CA 0.000 61.374 61.300 0.124 0.000 1.566 290 I CB 0.000 38.077 38.000 0.129 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494