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 2c54_1_A DATA FIRST_RESID 13 DATA SEQUENCE TYKELEREQY WPSENLKISI TGAGGFIASH IARRLKHEGH YVIASDWKKN DATA SEQUENCE EHMTEDMFCD EFHLVDLRVM ENCLKVTEGV DHVFNLAADM GGMGFIQSNH DATA SEQUENCE SVIMYNNTMI SFNMIEAARI NGIKRFFYAS SACIYPEFKQ LETTNVSLKE DATA SEQUENCE SDAWPAEPQD AYGLERLATE ELCKHYNKDF GIECRIGRFH NIYGPFGTWK DATA SEQUENCE GGREKAPAAF CRKAQTSTDR FEMWGDGLQT RSFTFIDECV EGVLRLTKSD DATA SEQUENCE FREPVNIGSD EMVSMNEMAE MVLSFEEKKL PIHHIPGPEG VRGRNSDNNL DATA SEQUENCE IKEKLGWAPN MRLKEGLRIT YFWIKEQIEK EKAKGSDVSL YGSSKVVGTQ DATA SEQUENCE APVQLGSLRA AD 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.853 174.700 0.256 0.000 1.109 13 T CA 0.000 62.219 62.100 0.198 0.000 1.349 13 T CB 0.000 68.947 68.868 0.132 0.000 0.612 14 Y N 2.765 123.167 120.300 0.169 0.000 2.600 14 Y HA 0.422 4.976 4.550 0.008 0.000 0.351 14 Y C 1.164 177.100 175.900 0.061 0.000 1.042 14 Y CA -1.669 56.478 58.100 0.079 0.000 1.333 14 Y CB 0.495 39.037 38.460 0.138 0.000 1.172 14 Y HN 0.636 nan 8.280 nan 0.000 0.517 15 K N 3.112 123.597 120.400 0.142 0.000 2.148 15 K HA -0.108 4.217 4.320 0.008 0.000 0.204 15 K C 0.887 177.417 176.600 -0.116 0.000 1.050 15 K CA 1.145 57.437 56.287 0.009 0.000 0.942 15 K CB 0.237 32.757 32.500 0.033 0.000 0.724 15 K HN 0.745 nan 8.250 nan 0.000 0.446 16 E N 0.788 120.860 120.200 -0.213 0.000 2.476 16 E HA -0.016 4.339 4.350 0.008 0.000 0.191 16 E C -0.027 176.292 176.600 -0.468 0.000 1.064 16 E CA -0.308 55.941 56.400 -0.251 0.000 0.866 16 E CB 0.060 29.701 29.700 -0.099 0.000 0.952 16 E HN -0.018 nan 8.360 nan 0.000 0.492 17 L N 1.962 122.715 121.223 -0.784 0.000 2.455 17 L HA 0.048 4.393 4.340 0.008 0.000 0.272 17 L C 0.040 176.788 176.870 -0.204 0.000 1.174 17 L CA 0.159 54.641 54.840 -0.597 0.000 0.869 17 L CB 0.723 42.487 42.059 -0.492 0.000 1.130 17 L HN -0.144 nan 8.230 nan 0.000 0.474 18 E N 4.884 125.043 120.200 -0.069 0.000 2.129 18 E HA 0.248 4.603 4.350 0.008 0.000 0.283 18 E C -0.837 175.774 176.600 0.018 0.000 1.080 18 E CA -0.148 56.250 56.400 -0.003 0.000 0.867 18 E CB 0.403 30.130 29.700 0.045 0.000 1.056 18 E HN 0.546 nan 8.360 nan 0.000 0.404 19 R N 3.893 124.384 120.500 -0.014 0.000 2.338 19 R HA 0.290 4.635 4.340 0.008 0.000 0.317 19 R C -0.471 175.816 176.300 -0.021 0.000 0.968 19 R CA -0.597 55.487 56.100 -0.027 0.000 0.849 19 R CB 1.500 31.788 30.300 -0.020 0.000 1.128 19 R HN 0.573 nan 8.270 nan 0.000 0.448 20 E N 2.000 122.175 120.200 -0.041 0.000 2.242 20 E HA 0.108 4.463 4.350 0.008 0.000 0.275 20 E C -0.482 176.134 176.600 0.026 0.000 1.002 20 E CA -0.742 55.649 56.400 -0.015 0.000 0.841 20 E CB 1.606 31.286 29.700 -0.033 0.000 1.109 20 E HN 0.275 nan 8.360 nan 0.000 0.394 21 Q N 1.432 121.264 119.800 0.054 0.000 2.330 21 Q HA -0.096 4.248 4.340 0.008 0.000 0.279 21 Q C 0.303 176.412 176.000 0.182 0.000 1.024 21 Q CA 0.292 56.169 55.803 0.123 0.000 0.900 21 Q CB 0.407 29.210 28.738 0.108 0.000 1.221 21 Q HN 0.630 nan 8.270 nan 0.000 0.396 22 Y N 3.459 123.850 120.300 0.151 0.000 2.128 22 Y HA -0.197 4.357 4.550 0.007 0.000 0.284 22 Y C 0.307 176.437 175.900 0.384 0.000 1.154 22 Y CA 1.578 59.814 58.100 0.227 0.000 1.149 22 Y CB 0.424 39.005 38.460 0.201 0.000 0.976 22 Y HN 0.637 nan 8.280 nan 0.000 0.505 23 W N 2.240 123.531 121.300 -0.014 0.000 1.660 23 W HA 0.211 4.875 4.660 0.007 0.000 0.312 23 W C -2.349 174.220 176.519 0.084 0.000 0.987 23 W CA -1.191 56.077 57.345 -0.129 0.000 1.268 23 W CB 0.940 30.219 29.460 -0.300 0.000 1.360 23 W HN -0.020 nan 8.180 nan 0.000 0.352 24 P HA -0.140 nan 4.420 nan 0.000 0.225 24 P C 1.609 178.914 177.300 0.007 0.000 1.156 24 P CA 1.469 64.593 63.100 0.040 0.000 0.787 24 P CB 0.058 31.748 31.700 -0.017 0.000 0.802 25 S N -0.509 115.133 115.700 -0.097 0.000 2.447 25 S HA -0.080 4.395 4.470 0.008 0.000 0.233 25 S C 0.688 175.325 174.600 0.061 0.000 1.006 25 S CA 0.177 58.335 58.200 -0.070 0.000 0.957 25 S CB -0.754 62.336 63.200 -0.184 0.000 0.773 25 S HN 0.476 nan 8.310 nan 0.000 0.507 26 E N -0.365 119.960 120.200 0.208 0.000 2.396 26 E HA 0.318 4.673 4.350 0.008 0.000 0.280 26 E C -2.020 174.783 176.600 0.340 0.000 1.065 26 E CA -1.087 55.456 56.400 0.239 0.000 0.831 26 E CB 0.124 29.961 29.700 0.228 0.000 1.272 26 E HN 0.206 nan 8.360 nan 0.000 0.443 27 N N 1.487 120.303 118.700 0.192 0.000 2.430 27 N HA 0.294 5.038 4.740 0.008 0.000 0.265 27 N C -0.621 175.036 175.510 0.245 0.000 1.100 27 N CA -0.217 52.943 53.050 0.184 0.000 0.961 27 N CB 0.833 39.347 38.487 0.045 0.000 1.075 27 N HN 0.238 nan 8.380 nan 0.000 0.478 28 L N 1.645 123.110 121.223 0.404 0.000 2.332 28 L HA 0.454 4.799 4.340 0.008 0.000 0.269 28 L C 0.197 177.138 176.870 0.118 0.000 1.016 28 L CA -0.980 53.902 54.840 0.070 0.000 0.809 28 L CB 1.150 43.007 42.059 -0.337 0.000 1.280 28 L HN 0.311 nan 8.230 nan 0.000 0.447 29 K N 2.019 122.440 120.400 0.036 0.000 2.234 29 K HA 0.599 4.924 4.320 0.008 0.000 0.277 29 K C -1.111 175.528 176.600 0.065 0.000 1.038 29 K CA -0.017 56.336 56.287 0.109 0.000 0.888 29 K CB 1.012 33.544 32.500 0.053 0.000 1.091 29 K HN 0.359 nan 8.250 nan 0.000 0.467 30 I N 1.532 122.168 120.570 0.110 0.000 2.466 30 I HA 0.150 4.325 4.170 0.008 0.000 0.289 30 I C -0.338 175.840 176.117 0.101 0.000 1.026 30 I CA -0.735 60.620 61.300 0.093 0.000 1.078 30 I CB 2.102 40.142 38.000 0.067 0.000 1.249 30 I HN 0.437 nan 8.210 nan 0.000 0.429 31 S N 7.459 123.214 115.700 0.093 0.000 2.438 31 S HA 0.646 5.120 4.470 0.008 0.000 0.293 31 S C -0.617 174.021 174.600 0.063 0.000 1.141 31 S CA -0.429 57.802 58.200 0.051 0.000 1.080 31 S CB 0.228 63.435 63.200 0.012 0.000 0.978 31 S HN 0.448 nan 8.310 nan 0.000 0.479 32 I N 5.087 125.680 120.570 0.038 0.000 2.411 32 I HA 0.273 4.447 4.170 0.008 0.000 0.284 32 I C 0.496 176.614 176.117 0.001 0.000 1.012 32 I CA -0.655 60.673 61.300 0.047 0.000 1.119 32 I CB 2.016 40.022 38.000 0.010 0.000 1.261 32 I HN 0.620 nan 8.210 nan 0.000 0.448 33 T N 1.167 115.719 114.554 -0.002 0.000 2.922 33 T HA 0.576 4.931 4.350 0.008 0.000 0.285 33 T C 1.025 175.728 174.700 0.005 0.000 1.005 33 T CA 0.183 62.266 62.100 -0.028 0.000 1.061 33 T CB 1.693 70.539 68.868 -0.038 0.000 1.007 33 T HN 1.030 nan 8.240 nan 0.000 0.502 34 G N 0.540 109.341 108.800 0.002 0.000 2.136 34 G HA2 -0.110 3.854 3.960 0.008 0.000 0.242 34 G HA3 -0.110 3.854 3.960 0.008 0.000 0.242 34 G C 0.813 175.762 174.900 0.082 0.000 0.989 34 G CA 0.023 45.153 45.100 0.051 0.000 0.682 34 G HN 1.517 nan 8.290 nan 0.000 0.522 35 A N 0.048 122.914 122.820 0.076 0.000 2.235 35 A HA 0.533 4.858 4.320 0.008 0.000 0.208 35 A C 2.339 180.064 177.584 0.235 0.000 1.172 35 A CA 1.765 53.874 52.037 0.120 0.000 0.786 35 A CB -0.283 18.835 19.000 0.196 0.000 0.804 35 A HN 1.488 nan 8.150 nan 0.000 0.479 36 G N -0.656 108.347 108.800 0.338 0.000 2.744 36 G HA2 0.353 4.318 3.960 0.008 0.000 0.211 36 G HA3 0.353 4.318 3.960 0.008 0.000 0.211 36 G C 0.745 175.728 174.900 0.138 0.000 1.143 36 G CA 0.750 46.035 45.100 0.308 0.000 0.788 36 G HN 0.692 nan 8.290 nan 0.000 0.534 37 G N -0.835 108.046 108.800 0.136 0.000 2.971 37 G HA2 0.415 4.380 3.960 0.008 0.000 0.235 37 G HA3 0.415 4.380 3.960 0.008 0.000 0.235 37 G C 0.312 175.339 174.900 0.213 0.000 1.351 37 G CA -0.397 44.806 45.100 0.171 0.000 1.039 37 G HN -0.024 nan 8.290 nan 0.000 0.563 38 F N -0.012 119.997 119.950 0.099 0.000 2.049 38 F HA 0.155 4.687 4.527 0.007 0.000 0.288 38 F C 2.485 178.371 175.800 0.143 0.000 1.141 38 F CA 1.197 59.279 58.000 0.135 0.000 1.165 38 F CB -0.631 38.423 39.000 0.091 0.000 1.012 38 F HN 0.192 nan 8.300 nan 0.000 0.475 39 I N 0.785 121.142 120.570 -0.354 0.000 2.226 39 I HA -0.251 3.923 4.170 0.008 0.000 0.245 39 I C 2.646 178.637 176.117 -0.210 0.000 1.100 39 I CA 1.327 62.287 61.300 -0.568 0.000 1.374 39 I CB -1.076 36.653 38.000 -0.452 0.000 1.057 39 I HN 0.316 nan 8.210 nan 0.000 0.413 40 A N 0.909 123.687 122.820 -0.070 0.000 1.972 40 A HA -0.207 4.117 4.320 0.008 0.000 0.219 40 A C 2.512 180.056 177.584 -0.068 0.000 1.169 40 A CA 2.070 54.081 52.037 -0.044 0.000 0.635 40 A CB -0.766 18.244 19.000 0.016 0.000 0.810 40 A HN 0.544 nan 8.150 nan 0.000 0.446 41 S N -0.722 114.927 115.700 -0.085 0.000 2.383 41 S HA -0.219 4.256 4.470 0.008 0.000 0.227 41 S C 1.864 176.367 174.600 -0.161 0.000 1.026 41 S CA 1.259 59.313 58.200 -0.244 0.000 0.981 41 S CB -0.954 61.968 63.200 -0.464 0.000 0.818 41 S HN 0.714 nan 8.310 nan 0.000 0.472 42 H N 1.421 120.402 119.070 -0.148 0.000 2.353 42 H HA 0.074 4.636 4.556 0.009 0.000 0.300 42 H C 2.230 177.440 175.328 -0.198 0.000 1.090 42 H CA 1.716 57.663 56.048 -0.168 0.000 1.327 42 H CB -0.256 29.331 29.762 -0.291 0.000 1.383 42 H HN 0.430 nan 8.280 nan 0.000 0.508 43 I N 0.782 121.277 120.570 -0.125 0.000 2.208 43 I HA -0.264 3.910 4.170 0.008 0.000 0.245 43 I C 2.902 178.873 176.117 -0.242 0.000 1.097 43 I CA 1.002 62.142 61.300 -0.267 0.000 1.363 43 I CB -0.331 37.424 38.000 -0.409 0.000 1.051 43 I HN 0.173 nan 8.210 nan 0.000 0.413 44 A N 0.798 123.535 122.820 -0.138 0.000 1.858 44 A HA -0.244 4.081 4.320 0.008 0.000 0.216 44 A C 2.467 180.026 177.584 -0.041 0.000 1.190 44 A CA 1.804 53.813 52.037 -0.046 0.000 0.617 44 A CB -0.688 18.405 19.000 0.155 0.000 0.827 44 A HN 0.345 nan 8.150 nan 0.000 0.443 45 R N -0.637 119.844 120.500 -0.030 0.000 2.091 45 R HA -0.224 4.121 4.340 0.008 0.000 0.238 45 R C 2.396 178.547 176.300 -0.249 0.000 1.136 45 R CA 2.004 58.014 56.100 -0.150 0.000 0.959 45 R CB -0.234 30.003 30.300 -0.105 0.000 0.856 45 R HN 0.431 nan 8.270 nan 0.000 0.437 46 R N 0.772 121.212 120.500 -0.100 0.000 2.073 46 R HA -0.064 4.280 4.340 0.008 0.000 0.234 46 R C 2.189 178.500 176.300 0.018 0.000 1.134 46 R CA 1.704 57.801 56.100 -0.004 0.000 0.952 46 R CB -0.740 29.536 30.300 -0.040 0.000 0.850 46 R HN 0.328 nan 8.270 nan 0.000 0.433 47 L N 0.457 121.652 121.223 -0.048 0.000 2.093 47 L HA -0.086 4.259 4.340 0.008 0.000 0.208 47 L C 2.649 179.593 176.870 0.123 0.000 1.085 47 L CA 1.598 56.473 54.840 0.058 0.000 0.755 47 L CB -0.486 41.511 42.059 -0.103 0.000 0.904 47 L HN 0.290 nan 8.230 nan 0.000 0.435 48 K N -0.183 120.219 120.400 0.004 0.000 2.057 48 K HA -0.202 4.123 4.320 0.008 0.000 0.207 48 K C 1.998 178.627 176.600 0.047 0.000 1.049 48 K CA 1.489 57.767 56.287 -0.015 0.000 0.931 48 K CB -0.140 32.293 32.500 -0.111 0.000 0.714 48 K HN 0.434 nan 8.250 nan 0.000 0.440 49 H N -0.187 118.897 119.070 0.024 0.000 2.457 49 H HA -0.070 4.489 4.556 0.005 0.000 0.297 49 H C 1.174 176.507 175.328 0.009 0.000 1.092 49 H CA 1.120 57.178 56.048 0.016 0.000 1.309 49 H CB 0.298 30.072 29.762 0.021 0.000 1.382 49 H HN 0.370 nan 8.280 nan 0.000 0.535 50 E N -0.573 119.719 120.200 0.153 0.000 2.489 50 E HA 0.059 4.414 4.350 0.008 0.000 0.193 50 E C 1.081 177.615 176.600 -0.110 0.000 1.057 50 E CA 0.336 56.780 56.400 0.073 0.000 0.866 50 E CB 0.845 30.653 29.700 0.180 0.000 0.916 50 E HN 0.633 nan 8.360 nan 0.000 0.500 51 G N 1.464 110.201 108.800 -0.104 0.000 2.163 51 G HA2 -0.175 3.790 3.960 0.008 0.000 0.213 51 G HA3 -0.175 3.790 3.960 0.008 0.000 0.213 51 G C 0.049 174.819 174.900 -0.217 0.000 0.991 51 G CA -0.439 44.566 45.100 -0.157 0.000 0.653 51 G HN 0.277 nan 8.290 nan 0.000 0.518 52 H N -0.904 118.220 119.070 0.090 0.000 2.547 52 H HA 0.413 4.975 4.556 0.009 0.000 0.362 52 H C -0.293 175.095 175.328 0.100 0.000 1.181 52 H CA -0.137 55.968 56.048 0.095 0.000 1.376 52 H CB 0.934 30.743 29.762 0.079 0.000 1.488 52 H HN 0.190 nan 8.280 nan 0.000 0.583 53 Y N 1.569 121.944 120.300 0.125 0.000 2.404 53 Y HA 0.265 4.814 4.550 -0.000 0.000 0.344 53 Y C -0.795 175.139 175.900 0.057 0.000 0.970 53 Y CA -0.459 57.679 58.100 0.063 0.000 1.180 53 Y CB 0.365 38.853 38.460 0.046 0.000 1.138 53 Y HN 0.213 nan 8.280 nan 0.000 0.510 54 V N 8.683 128.482 119.914 -0.192 0.000 2.370 54 V HA 0.296 4.420 4.120 0.008 0.000 0.283 54 V C -0.059 175.942 176.094 -0.154 0.000 1.023 54 V CA -0.749 61.492 62.300 -0.097 0.000 0.857 54 V CB 1.216 32.991 31.823 -0.081 0.000 0.985 54 V HN 0.639 nan 8.190 nan 0.000 0.443 55 I N 4.973 125.545 120.570 0.003 0.000 2.307 55 I HA 0.566 4.740 4.170 0.008 0.000 0.287 55 I C 0.620 176.747 176.117 0.017 0.000 1.054 55 I CA -0.056 61.277 61.300 0.054 0.000 1.218 55 I CB 1.167 39.244 38.000 0.128 0.000 1.398 55 I HN 0.680 nan 8.210 nan 0.000 0.475 56 A N 5.175 127.985 122.820 -0.017 0.000 2.295 56 A HA 0.868 5.193 4.320 0.008 0.000 0.318 56 A C -0.051 177.314 177.584 -0.364 0.000 1.134 56 A CA -0.320 51.650 52.037 -0.112 0.000 0.827 56 A CB 0.956 19.993 19.000 0.061 0.000 1.136 56 A HN 0.691 nan 8.150 nan 0.000 0.493 57 S N 0.557 116.004 115.700 -0.421 0.000 2.550 57 S HA 0.807 5.281 4.470 0.008 0.000 0.270 57 S C -1.423 172.990 174.600 -0.312 0.000 1.145 57 S CA -0.653 57.278 58.200 -0.449 0.000 0.852 57 S CB 2.199 65.291 63.200 -0.181 0.000 1.119 57 S HN 0.896 nan 8.310 nan 0.000 0.465 58 D N -0.164 120.133 120.400 -0.172 0.000 2.807 58 D HA 0.199 4.844 4.640 0.008 0.000 0.279 58 D C -0.916 175.556 176.300 0.286 0.000 1.247 58 D CA -0.360 53.697 54.000 0.095 0.000 0.749 58 D CB 0.883 41.844 40.800 0.270 0.000 1.264 58 D HN 0.706 nan 8.370 nan 0.000 0.421 59 W N 1.748 123.118 121.300 0.116 0.000 3.278 59 W HA 0.445 5.108 4.660 0.006 0.000 0.308 59 W C -0.224 176.372 176.519 0.127 0.000 1.253 59 W CA -0.304 57.111 57.345 0.117 0.000 1.759 59 W CB -0.473 29.037 29.460 0.083 0.000 1.093 59 W HN 0.010 nan 8.180 nan 0.000 0.648 60 K N 1.401 122.078 120.400 0.462 0.000 2.328 60 K HA 0.385 4.710 4.320 0.008 0.000 0.246 60 K C -0.043 176.722 176.600 0.274 0.000 0.955 60 K CA -0.893 55.538 56.287 0.239 0.000 0.817 60 K CB 2.644 35.253 32.500 0.181 0.000 1.208 60 K HN -0.302 nan 8.250 nan 0.000 0.432 61 K N 1.349 121.801 120.400 0.086 0.000 2.168 61 K HA 0.088 4.412 4.320 0.008 0.000 0.258 61 K C 0.082 176.638 176.600 -0.072 0.000 1.010 61 K CA -0.495 55.737 56.287 -0.091 0.000 0.929 61 K CB 0.479 32.875 32.500 -0.173 0.000 0.998 61 K HN 0.465 nan 8.250 nan 0.000 0.479 62 N N 2.032 120.640 118.700 -0.152 0.000 2.497 62 N HA -0.055 4.690 4.740 0.008 0.000 0.268 62 N C -0.033 175.346 175.510 -0.218 0.000 1.171 62 N CA 0.439 53.402 53.050 -0.146 0.000 0.948 62 N CB 0.810 39.179 38.487 -0.197 0.000 1.069 62 N HN 0.512 nan 8.380 nan 0.000 0.460 63 E N 1.692 121.693 120.200 -0.332 0.000 2.442 63 E HA -0.042 4.312 4.350 0.008 0.000 0.195 63 E C 0.264 176.523 176.600 -0.569 0.000 1.030 63 E CA 0.538 56.662 56.400 -0.459 0.000 0.869 63 E CB 0.282 29.634 29.700 -0.580 0.000 0.857 63 E HN 0.692 nan 8.360 nan 0.000 0.505 64 H N -1.327 117.608 119.070 -0.226 0.000 2.885 64 H HA 0.303 4.863 4.556 0.007 0.000 0.260 64 H C 0.224 175.345 175.328 -0.346 0.000 0.985 64 H CA 0.058 55.904 56.048 -0.337 0.000 1.210 64 H CB 0.822 30.101 29.762 -0.805 0.000 1.466 64 H HN -0.080 nan 8.280 nan 0.000 0.493 65 M N 0.854 120.334 119.600 -0.199 0.000 2.501 65 M HA 0.237 4.722 4.480 0.008 0.000 0.293 65 M C -0.452 175.904 176.300 0.093 0.000 1.192 65 M CA -0.876 54.407 55.300 -0.028 0.000 0.886 65 M CB 2.663 35.259 32.600 -0.007 0.000 1.710 65 M HN 0.082 nan 8.290 nan 0.000 0.457 66 T N -2.049 112.558 114.554 0.088 0.000 2.860 66 T HA 0.224 4.579 4.350 0.008 0.000 0.299 66 T C 0.759 175.470 174.700 0.019 0.000 1.045 66 T CA -0.368 61.753 62.100 0.035 0.000 1.071 66 T CB 1.023 69.889 68.868 -0.004 0.000 0.985 66 T HN 0.750 nan 8.240 nan 0.000 0.537 67 E N 0.736 120.848 120.200 -0.146 0.000 2.058 67 E HA -0.165 4.189 4.350 0.008 0.000 0.194 67 E C 1.526 177.795 176.600 -0.552 0.000 0.997 67 E CA 1.520 57.642 56.400 -0.464 0.000 0.801 67 E CB -0.033 29.464 29.700 -0.338 0.000 0.746 67 E HN 0.700 nan 8.360 nan 0.000 0.450 68 D N 0.037 120.275 120.400 -0.270 0.000 2.378 68 D HA -0.060 4.585 4.640 0.008 0.000 0.227 68 D C 1.630 177.840 176.300 -0.151 0.000 1.012 68 D CA 0.485 54.354 54.000 -0.219 0.000 0.905 68 D CB 0.064 40.785 40.800 -0.130 0.000 0.895 68 D HN 0.271 nan 8.370 nan 0.000 0.532 69 M N -0.263 119.286 119.600 -0.084 0.000 2.296 69 M HA -0.098 4.386 4.480 0.008 0.000 0.265 69 M C 1.435 177.752 176.300 0.029 0.000 1.064 69 M CA 1.360 56.677 55.300 0.029 0.000 1.109 69 M CB -0.009 32.677 32.600 0.144 0.000 1.396 69 M HN 0.121 nan 8.290 nan 0.000 0.430 70 F N -2.053 117.841 119.950 -0.094 0.000 2.856 70 F HA 0.404 4.941 4.527 0.015 0.000 0.338 70 F C 0.188 175.933 175.800 -0.093 0.000 1.100 70 F CA -1.499 56.431 58.000 -0.117 0.000 1.150 70 F CB -0.208 38.742 39.000 -0.082 0.000 1.101 70 F HN 0.129 nan 8.300 nan 0.000 0.548 71 C N -1.137 117.839 119.300 -0.540 0.000 3.318 71 C HA 0.507 4.971 4.460 0.008 0.000 0.322 71 C C 0.250 175.021 174.990 -0.366 0.000 1.398 71 C CA -0.557 58.231 59.018 -0.384 0.000 1.339 71 C CB 1.566 29.101 27.740 -0.341 0.000 1.668 71 C HN 0.336 nan 8.230 nan 0.000 0.462 72 D N 0.188 120.347 120.400 -0.401 0.000 2.355 72 D HA 0.164 4.809 4.640 0.008 0.000 0.206 72 D C 0.091 176.208 176.300 -0.305 0.000 1.010 72 D CA 0.928 54.650 54.000 -0.464 0.000 0.875 72 D CB 0.671 40.859 40.800 -1.021 0.000 0.966 72 D HN 0.748 nan 8.370 nan 0.000 0.512 73 E N -0.305 119.766 120.200 -0.216 0.000 2.366 73 E HA 0.402 4.757 4.350 0.008 0.000 0.278 73 E C -1.539 175.049 176.600 -0.019 0.000 0.923 73 E CA -0.687 55.660 56.400 -0.087 0.000 0.761 73 E CB 2.630 32.358 29.700 0.047 0.000 1.231 73 E HN -0.167 nan 8.360 nan 0.000 0.443 74 F N 2.288 122.120 119.950 -0.196 0.000 2.536 74 F HA 0.320 4.850 4.527 0.005 0.000 0.322 74 F C -0.939 174.764 175.800 -0.161 0.000 1.144 74 F CA -0.385 57.561 58.000 -0.090 0.000 0.924 74 F CB 1.091 40.045 39.000 -0.076 0.000 1.181 74 F HN 0.423 nan 8.300 nan 0.000 0.438 75 H N 7.379 126.374 119.070 -0.126 0.000 2.504 75 H HA 0.371 4.932 4.556 0.009 0.000 0.322 75 H C -0.697 174.646 175.328 0.025 0.000 1.055 75 H CA -0.664 55.383 56.048 -0.002 0.000 1.231 75 H CB 2.143 31.875 29.762 -0.049 0.000 1.417 75 H HN 0.496 nan 8.280 nan 0.000 0.472 76 L N 5.118 126.513 121.223 0.286 0.000 2.282 76 L HA 0.230 4.575 4.340 0.008 0.000 0.287 76 L C -0.129 176.877 176.870 0.226 0.000 1.075 76 L CA -0.602 54.420 54.840 0.304 0.000 0.839 76 L CB 0.344 42.575 42.059 0.287 0.000 1.219 76 L HN 0.344 nan 8.230 nan 0.000 0.434 77 V N -0.749 119.288 119.914 0.205 0.000 2.971 77 V HA 0.468 4.592 4.120 0.008 0.000 0.309 77 V C -0.821 175.375 176.094 0.170 0.000 1.130 77 V CA -1.010 61.388 62.300 0.163 0.000 0.964 77 V CB 2.294 34.174 31.823 0.095 0.000 1.029 77 V HN 0.416 nan 8.190 nan 0.000 0.427 78 D N 2.378 122.882 120.400 0.173 0.000 2.352 78 D HA 0.326 4.970 4.640 0.008 0.000 0.245 78 D C 0.776 177.051 176.300 -0.041 0.000 1.224 78 D CA -0.005 54.057 54.000 0.105 0.000 0.879 78 D CB 1.176 42.114 40.800 0.230 0.000 1.057 78 D HN 0.657 nan 8.370 nan 0.000 0.491 79 L N 3.666 124.789 121.223 -0.166 0.000 2.599 79 L HA 0.098 4.443 4.340 0.008 0.000 0.230 79 L C 2.135 178.928 176.870 -0.128 0.000 1.141 79 L CA 0.113 54.875 54.840 -0.131 0.000 0.877 79 L CB -0.022 41.953 42.059 -0.140 0.000 1.009 79 L HN 0.243 nan 8.230 nan 0.000 0.447 80 R N -0.647 119.761 120.500 -0.153 0.000 2.237 80 R HA 0.015 4.359 4.340 0.008 0.000 0.219 80 R C 0.256 176.525 176.300 -0.050 0.000 1.080 80 R CA 0.321 56.353 56.100 -0.114 0.000 0.995 80 R CB -0.077 30.160 30.300 -0.106 0.000 0.875 80 R HN 0.086 nan 8.270 nan 0.000 0.462 81 V N 1.865 121.766 119.914 -0.022 0.000 2.383 81 V HA 0.016 4.141 4.120 0.008 0.000 0.275 81 V C 1.012 177.104 176.094 -0.003 0.000 1.036 81 V CA -0.337 61.967 62.300 0.007 0.000 0.889 81 V CB 1.471 33.315 31.823 0.034 0.000 0.985 81 V HN 0.119 nan 8.190 nan 0.000 0.459 82 M N 4.561 124.160 119.600 -0.002 0.000 2.106 82 M HA -0.161 4.324 4.480 0.008 0.000 0.259 82 M C 1.658 177.955 176.300 -0.005 0.000 1.068 82 M CA 2.058 57.355 55.300 -0.006 0.000 1.100 82 M CB -0.435 32.164 32.600 -0.002 0.000 1.351 82 M HN 0.701 nan 8.290 nan 0.000 0.404 83 E N 0.165 120.367 120.200 0.004 0.000 2.160 83 E HA -0.157 4.198 4.350 0.008 0.000 0.195 83 E C 1.751 178.350 176.600 -0.000 0.000 0.991 83 E CA 1.430 57.833 56.400 0.005 0.000 0.810 83 E CB -0.402 29.307 29.700 0.015 0.000 0.742 83 E HN 0.591 nan 8.360 nan 0.000 0.466 84 N N -0.467 118.234 118.700 0.001 0.000 2.250 84 N HA -0.077 4.668 4.740 0.008 0.000 0.181 84 N C 1.540 177.029 175.510 -0.035 0.000 1.017 84 N CA 0.855 53.900 53.050 -0.007 0.000 0.866 84 N CB -0.473 38.019 38.487 0.009 0.000 0.985 84 N HN 0.221 nan 8.380 nan 0.000 0.429 85 C N 0.953 120.235 119.300 -0.030 0.000 2.413 85 C HA 0.002 4.467 4.460 0.008 0.000 0.277 85 C C 2.783 177.752 174.990 -0.035 0.000 1.265 85 C CA 0.218 59.216 59.018 -0.033 0.000 1.752 85 C CB -1.261 26.466 27.740 -0.022 0.000 1.998 85 C HN 0.399 nan 8.230 nan 0.000 0.489 86 L N 0.602 121.807 121.223 -0.029 0.000 2.017 86 L HA -0.196 4.149 4.340 0.008 0.000 0.208 86 L C 2.660 179.502 176.870 -0.046 0.000 1.073 86 L CA 1.627 56.450 54.840 -0.029 0.000 0.745 86 L CB -0.583 41.464 42.059 -0.020 0.000 0.894 86 L HN 0.366 nan 8.230 nan 0.000 0.432 87 K N -0.271 120.095 120.400 -0.057 0.000 2.044 87 K HA -0.193 4.131 4.320 0.008 0.000 0.210 87 K C 1.782 178.275 176.600 -0.178 0.000 1.049 87 K CA 1.934 58.166 56.287 -0.090 0.000 0.927 87 K CB -0.339 32.114 32.500 -0.079 0.000 0.713 87 K HN 0.357 nan 8.250 nan 0.000 0.443 88 V N -1.144 118.655 119.914 -0.191 0.000 3.623 88 V HA 0.029 4.154 4.120 0.008 0.000 0.271 88 V C 1.435 177.459 176.094 -0.118 0.000 1.248 88 V CA 1.279 63.433 62.300 -0.243 0.000 1.156 88 V CB -0.249 31.439 31.823 -0.225 0.000 0.870 88 V HN 0.316 nan 8.190 nan 0.000 0.453 89 T N -3.416 111.097 114.554 -0.069 0.000 3.054 89 T HA 0.259 4.613 4.350 0.008 0.000 0.255 89 T C 0.520 175.210 174.700 -0.017 0.000 1.035 89 T CA -0.065 62.021 62.100 -0.023 0.000 0.941 89 T CB 0.024 68.894 68.868 0.004 0.000 1.026 89 T HN 0.385 nan 8.240 nan 0.000 0.533 90 E N 1.764 121.944 120.200 -0.032 0.000 2.366 90 E HA 0.438 4.793 4.350 0.008 0.000 0.266 90 E C 1.377 177.972 176.600 -0.009 0.000 1.015 90 E CA 0.894 57.283 56.400 -0.019 0.000 0.906 90 E CB -0.080 29.606 29.700 -0.023 0.000 0.979 90 E HN 0.471 nan 8.360 nan 0.000 0.443 91 G N 2.635 111.432 108.800 -0.005 0.000 2.162 91 G HA2 -0.256 3.709 3.960 0.008 0.000 0.260 91 G HA3 -0.256 3.709 3.960 0.008 0.000 0.260 91 G C 0.212 175.112 174.900 -0.000 0.000 0.976 91 G CA 0.313 45.408 45.100 -0.008 0.000 0.655 91 G HN 0.478 nan 8.290 nan 0.000 0.533 92 V N 0.746 120.668 119.914 0.014 0.000 2.743 92 V HA 0.378 4.503 4.120 0.008 0.000 0.301 92 V C 1.148 177.264 176.094 0.036 0.000 1.057 92 V CA 0.066 62.383 62.300 0.029 0.000 1.006 92 V CB 1.628 33.473 31.823 0.037 0.000 1.024 92 V HN 0.228 nan 8.190 nan 0.000 0.473 93 D N 0.315 120.733 120.400 0.030 0.000 2.214 93 D HA 0.098 4.743 4.640 0.008 0.000 0.217 93 D C 0.452 176.883 176.300 0.218 0.000 0.973 93 D CA 1.188 55.223 54.000 0.058 0.000 0.880 93 D CB 0.284 41.017 40.800 -0.113 0.000 1.031 93 D HN 0.665 nan 8.370 nan 0.000 0.468 94 H N -0.711 118.310 119.070 -0.083 0.000 2.747 94 H HA 0.553 5.114 4.556 0.009 0.000 0.371 94 H C -0.949 174.322 175.328 -0.096 0.000 1.161 94 H CA -0.915 55.059 56.048 -0.122 0.000 1.167 94 H CB 2.878 32.540 29.762 -0.167 0.000 1.732 94 H HN -0.251 nan 8.280 nan 0.000 0.544 95 V N 2.824 122.673 119.914 -0.108 0.000 2.656 95 V HA 0.253 4.378 4.120 0.008 0.000 0.307 95 V C -1.077 174.703 176.094 -0.523 0.000 1.051 95 V CA -0.699 61.468 62.300 -0.221 0.000 0.893 95 V CB 1.600 33.249 31.823 -0.290 0.000 0.999 95 V HN 0.516 nan 8.190 nan 0.000 0.426 96 F N 2.836 122.655 119.950 -0.218 0.000 2.403 96 F HA 0.446 4.978 4.527 0.008 0.000 0.355 96 F C 0.351 176.051 175.800 -0.166 0.000 1.119 96 F CA -0.675 57.251 58.000 -0.123 0.000 1.007 96 F CB 1.273 40.231 39.000 -0.070 0.000 1.194 96 F HN 0.450 nan 8.300 nan 0.000 0.443 97 N N 4.059 122.657 118.700 -0.170 0.000 2.645 97 N HA 0.325 5.070 4.740 0.008 0.000 0.233 97 N C -0.204 175.317 175.510 0.019 0.000 1.058 97 N CA -0.035 52.945 53.050 -0.117 0.000 0.942 97 N CB 0.461 38.839 38.487 -0.182 0.000 1.210 97 N HN 0.569 nan 8.380 nan 0.000 0.512 98 L N 1.546 122.806 121.223 0.062 0.000 2.766 98 L HA 0.492 4.836 4.340 0.008 0.000 0.242 98 L C 0.833 177.744 176.870 0.067 0.000 1.136 98 L CA -0.093 54.796 54.840 0.081 0.000 0.933 98 L CB -0.112 42.029 42.059 0.137 0.000 1.241 98 L HN 0.449 nan 8.230 nan 0.000 0.522 99 A N 0.770 123.613 122.820 0.037 0.000 2.520 99 A HA 0.642 4.966 4.320 0.008 0.000 0.245 99 A C 0.324 177.923 177.584 0.025 0.000 1.072 99 A CA 0.699 52.741 52.037 0.008 0.000 0.761 99 A CB -0.131 18.833 19.000 -0.061 0.000 1.004 99 A HN 0.300 nan 8.150 nan 0.000 0.499 100 A N 2.271 125.113 122.820 0.036 0.000 2.594 100 A HA 0.538 4.863 4.320 0.008 0.000 0.296 100 A C -1.380 176.261 177.584 0.094 0.000 1.056 100 A CA -0.633 51.454 52.037 0.083 0.000 0.693 100 A CB 0.875 19.977 19.000 0.170 0.000 1.278 100 A HN 0.722 nan 8.150 nan 0.000 0.408 101 D N 2.030 122.510 120.400 0.132 0.000 2.365 101 D HA 0.533 5.177 4.640 0.008 0.000 0.237 101 D C -0.067 176.366 176.300 0.220 0.000 1.190 101 D CA 0.430 54.540 54.000 0.183 0.000 0.867 101 D CB 0.344 41.308 40.800 0.274 0.000 1.050 101 D HN 0.609 nan 8.370 nan 0.000 0.491 102 M N 2.576 122.206 119.600 0.050 0.000 3.331 102 M HA 0.632 5.116 4.480 0.008 0.000 0.281 102 M C -1.249 174.966 176.300 -0.142 0.000 1.338 102 M CA -0.432 54.890 55.300 0.037 0.000 0.827 102 M CB 1.620 34.173 32.600 -0.079 0.000 1.674 102 M HN 0.463 nan 8.290 nan 0.000 0.477 103 G N -0.317 108.481 108.800 -0.003 0.000 2.348 103 G HA2 0.522 4.487 3.960 0.008 0.000 0.296 103 G HA3 0.522 4.487 3.960 0.008 0.000 0.296 103 G C -0.874 174.077 174.900 0.085 0.000 1.258 103 G CA -0.090 45.017 45.100 0.012 0.000 0.868 103 G HN 1.040 nan 8.290 nan 0.000 0.488 104 G N -1.249 107.627 108.800 0.127 0.000 2.531 104 G HA2 0.450 4.414 3.960 0.008 0.000 0.253 104 G HA3 0.450 4.414 3.960 0.008 0.000 0.253 104 G C 1.152 176.166 174.900 0.189 0.000 1.439 104 G CA -0.174 45.018 45.100 0.155 0.000 1.056 104 G HN 0.396 nan 8.290 nan 0.000 0.555 105 M N 0.449 120.189 119.600 0.234 0.000 2.279 105 M HA -0.016 4.468 4.480 0.008 0.000 0.264 105 M C 2.634 179.033 176.300 0.165 0.000 1.062 105 M CA 1.094 56.515 55.300 0.202 0.000 1.099 105 M CB -1.427 31.331 32.600 0.263 0.000 1.394 105 M HN 0.580 nan 8.290 nan 0.000 0.426 106 G N -1.617 107.375 108.800 0.319 0.000 2.509 106 G HA2 -0.201 3.764 3.960 0.008 0.000 0.218 106 G HA3 -0.201 3.764 3.960 0.008 0.000 0.218 106 G C 1.341 176.350 174.900 0.183 0.000 1.124 106 G CA 0.293 45.549 45.100 0.259 0.000 0.776 106 G HN 0.422 nan 8.290 nan 0.000 0.547 107 F N 0.185 120.146 119.950 0.018 0.000 2.490 107 F HA 0.334 4.866 4.527 0.009 0.000 0.280 107 F C 2.209 177.956 175.800 -0.089 0.000 1.030 107 F CA -0.218 57.764 58.000 -0.030 0.000 1.367 107 F CB 0.102 39.089 39.000 -0.022 0.000 1.131 107 F HN -0.079 nan 8.300 nan 0.000 0.632 108 I N 0.810 121.305 120.570 -0.125 0.000 2.286 108 I HA -0.253 3.921 4.170 0.008 0.000 0.248 108 I C 1.891 177.763 176.117 -0.410 0.000 1.115 108 I CA 1.522 62.663 61.300 -0.265 0.000 1.392 108 I CB -1.267 36.677 38.000 -0.093 0.000 1.065 108 I HN 0.382 nan 8.210 nan 0.000 0.418 109 Q N 0.011 119.624 119.800 -0.312 0.000 2.424 109 Q HA -0.011 4.334 4.340 0.008 0.000 0.204 109 Q C 1.702 177.435 176.000 -0.445 0.000 0.933 109 Q CA 0.951 56.545 55.803 -0.348 0.000 0.929 109 Q CB 0.261 28.927 28.738 -0.120 0.000 1.037 109 Q HN 0.549 nan 8.270 nan 0.000 0.511 110 S N -0.894 114.557 115.700 -0.414 0.000 2.539 110 S HA 0.202 4.677 4.470 0.008 0.000 0.221 110 S C 0.624 175.007 174.600 -0.362 0.000 0.987 110 S CA -0.450 57.565 58.200 -0.309 0.000 0.929 110 S CB 0.325 63.406 63.200 -0.197 0.000 0.832 110 S HN 0.161 nan 8.310 nan 0.000 0.492 111 N N 1.038 119.404 118.700 -0.557 0.000 2.588 111 N HA 0.178 4.922 4.740 0.008 0.000 0.298 111 N C -0.112 175.207 175.510 -0.318 0.000 1.718 111 N CA -0.146 52.620 53.050 -0.474 0.000 0.888 111 N CB 0.356 38.325 38.487 -0.864 0.000 1.389 111 N HN 0.326 nan 8.380 nan 0.000 0.491 112 H N 0.581 119.581 119.070 -0.117 0.000 2.290 112 H HA -0.027 4.534 4.556 0.008 0.000 0.298 112 H C 1.597 176.922 175.328 -0.006 0.000 1.087 112 H CA 1.499 57.519 56.048 -0.046 0.000 1.291 112 H CB 0.201 29.947 29.762 -0.028 0.000 1.369 112 H HN 0.168 nan 8.280 nan 0.000 0.492 113 S N 0.199 115.974 115.700 0.126 0.000 2.356 113 S HA -0.119 4.356 4.470 0.008 0.000 0.223 113 S C 2.416 177.087 174.600 0.118 0.000 1.032 113 S CA 1.125 59.385 58.200 0.100 0.000 1.005 113 S CB -0.587 62.648 63.200 0.059 0.000 0.867 113 S HN 0.214 nan 8.310 nan 0.000 0.449 114 V N 2.186 122.154 119.914 0.091 0.000 2.407 114 V HA -0.129 3.995 4.120 0.008 0.000 0.248 114 V C 1.841 178.051 176.094 0.193 0.000 1.055 114 V CA 1.484 63.874 62.300 0.150 0.000 1.049 114 V CB -0.498 31.407 31.823 0.137 0.000 0.662 114 V HN 0.476 nan 8.190 nan 0.000 0.455 115 I N -0.656 119.998 120.570 0.140 0.000 2.163 115 I HA -0.325 3.849 4.170 0.008 0.000 0.243 115 I C 2.544 178.768 176.117 0.178 0.000 1.085 115 I CA 2.576 63.987 61.300 0.185 0.000 1.347 115 I CB -0.310 37.779 38.000 0.148 0.000 1.044 115 I HN 0.360 nan 8.210 nan 0.000 0.408 116 M N -0.485 119.207 119.600 0.153 0.000 2.086 116 M HA -0.276 4.209 4.480 0.008 0.000 0.261 116 M C 2.440 178.780 176.300 0.067 0.000 1.067 116 M CA 1.936 57.299 55.300 0.105 0.000 1.116 116 M CB -0.289 32.367 32.600 0.093 0.000 1.348 116 M HN 0.213 nan 8.290 nan 0.000 0.407 117 Y N 1.137 121.445 120.300 0.013 0.000 2.089 117 Y HA -0.301 4.253 4.550 0.008 0.000 0.282 117 Y C 2.048 177.943 175.900 -0.008 0.000 1.139 117 Y CA 2.247 60.340 58.100 -0.011 0.000 1.123 117 Y CB -0.511 37.954 38.460 0.009 0.000 0.980 117 Y HN 0.324 nan 8.280 nan 0.000 0.493 118 N N 0.664 119.426 118.700 0.103 0.000 2.069 118 N HA -0.194 4.551 4.740 0.008 0.000 0.191 118 N C 1.337 176.790 175.510 -0.096 0.000 1.031 118 N CA 1.686 54.737 53.050 0.002 0.000 0.852 118 N CB -0.640 37.934 38.487 0.146 0.000 1.018 118 N HN 0.449 nan 8.380 nan 0.000 0.423 119 N N -0.172 118.523 118.700 -0.009 0.000 2.300 119 N HA -0.018 4.727 4.740 0.008 0.000 0.179 119 N C 1.567 177.060 175.510 -0.028 0.000 1.016 119 N CA 0.870 53.934 53.050 0.023 0.000 0.876 119 N CB -0.644 37.924 38.487 0.136 0.000 0.979 119 N HN 0.226 nan 8.380 nan 0.000 0.432 120 T N 1.610 116.088 114.554 -0.127 0.000 2.777 120 T HA -0.026 4.329 4.350 0.008 0.000 0.266 120 T C 1.920 176.445 174.700 -0.291 0.000 1.040 120 T CA 0.818 62.757 62.100 -0.268 0.000 1.141 120 T CB -0.032 68.551 68.868 -0.475 0.000 0.868 120 T HN 0.106 nan 8.240 nan 0.000 0.444 121 M N 0.614 119.998 119.600 -0.360 0.000 2.080 121 M HA 0.002 4.487 4.480 0.008 0.000 0.260 121 M C 2.351 178.568 176.300 -0.139 0.000 1.068 121 M CA 1.474 56.588 55.300 -0.309 0.000 1.109 121 M CB -1.153 31.170 32.600 -0.462 0.000 1.342 121 M HN 0.278 nan 8.290 nan 0.000 0.405 122 I N -0.337 120.160 120.570 -0.122 0.000 2.099 122 I HA -0.315 3.860 4.170 0.008 0.000 0.239 122 I C 2.463 178.584 176.117 0.007 0.000 1.066 122 I CA 1.396 62.653 61.300 -0.071 0.000 1.324 122 I CB -0.512 37.441 38.000 -0.079 0.000 1.037 122 I HN 0.234 nan 8.210 nan 0.000 0.401 123 S N 0.229 115.965 115.700 0.061 0.000 2.383 123 S HA -0.091 4.383 4.470 0.008 0.000 0.227 123 S C 1.828 176.454 174.600 0.042 0.000 1.026 123 S CA 1.222 59.474 58.200 0.088 0.000 0.981 123 S CB -0.299 62.959 63.200 0.096 0.000 0.818 123 S HN 0.220 nan 8.310 nan 0.000 0.472 124 F N 2.512 122.353 119.950 -0.182 0.000 2.163 124 F HA 0.047 4.578 4.527 0.007 0.000 0.297 124 F C 2.293 177.977 175.800 -0.194 0.000 1.094 124 F CA 0.507 58.379 58.000 -0.213 0.000 1.290 124 F CB -0.717 38.189 39.000 -0.156 0.000 1.017 124 F HN 0.183 nan 8.300 nan 0.000 0.483 125 N N -0.433 118.296 118.700 0.048 0.000 2.331 125 N HA -0.120 4.625 4.740 0.008 0.000 0.180 125 N C 1.920 177.406 175.510 -0.039 0.000 1.019 125 N CA 0.849 53.893 53.050 -0.011 0.000 0.881 125 N CB -0.168 38.312 38.487 -0.013 0.000 0.972 125 N HN 0.173 nan 8.380 nan 0.000 0.435 126 M N 0.559 120.150 119.600 -0.016 0.000 2.086 126 M HA -0.081 4.403 4.480 0.008 0.000 0.261 126 M C 2.115 178.413 176.300 -0.003 0.000 1.067 126 M CA 0.832 56.161 55.300 0.049 0.000 1.116 126 M CB -0.818 31.874 32.600 0.154 0.000 1.348 126 M HN 0.054 nan 8.290 nan 0.000 0.407 127 I N 0.569 120.969 120.570 -0.283 0.000 2.315 127 I HA -0.213 3.961 4.170 0.008 0.000 0.248 127 I C 2.271 178.048 176.117 -0.566 0.000 1.117 127 I CA 1.601 62.430 61.300 -0.785 0.000 1.404 127 I CB -0.465 36.769 38.000 -1.277 0.000 1.071 127 I HN 0.238 nan 8.210 nan 0.000 0.419 128 E N 0.896 120.856 120.200 -0.400 0.000 2.106 128 E HA -0.116 4.238 4.350 0.008 0.000 0.192 128 E C 2.142 178.699 176.600 -0.072 0.000 0.984 128 E CA 1.524 57.850 56.400 -0.123 0.000 0.806 128 E CB -0.433 29.247 29.700 -0.033 0.000 0.750 128 E HN 0.478 nan 8.360 nan 0.000 0.458 129 A N 0.861 123.641 122.820 -0.066 0.000 1.933 129 A HA -0.033 4.292 4.320 0.008 0.000 0.218 129 A C 2.451 180.021 177.584 -0.022 0.000 1.175 129 A CA 2.007 54.024 52.037 -0.034 0.000 0.628 129 A CB -1.016 17.973 19.000 -0.018 0.000 0.814 129 A HN 0.391 nan 8.150 nan 0.000 0.444 130 A N -0.342 122.470 122.820 -0.013 0.000 1.902 130 A HA -0.184 4.141 4.320 0.008 0.000 0.217 130 A C 2.269 179.846 177.584 -0.012 0.000 1.181 130 A CA 1.728 53.780 52.037 0.026 0.000 0.623 130 A CB -0.519 18.551 19.000 0.117 0.000 0.818 130 A HN 0.550 nan 8.150 nan 0.000 0.443 131 R N -0.286 120.188 120.500 -0.043 0.000 2.070 131 R HA -0.104 4.241 4.340 0.008 0.000 0.233 131 R C 2.016 178.263 176.300 -0.089 0.000 1.137 131 R CA 1.857 57.921 56.100 -0.059 0.000 0.945 131 R CB -0.442 29.807 30.300 -0.084 0.000 0.845 131 R HN 0.544 nan 8.270 nan 0.000 0.430 132 I N 1.391 121.912 120.570 -0.083 0.000 2.208 132 I HA -0.295 3.880 4.170 0.008 0.000 0.245 132 I C 1.405 177.493 176.117 -0.047 0.000 1.097 132 I CA 1.266 62.521 61.300 -0.074 0.000 1.363 132 I CB -0.299 37.666 38.000 -0.058 0.000 1.051 132 I HN 0.206 nan 8.210 nan 0.000 0.413 133 N N 0.744 119.426 118.700 -0.029 0.000 2.383 133 N HA 0.068 4.813 4.740 0.008 0.000 0.192 133 N C 1.032 176.540 175.510 -0.004 0.000 1.141 133 N CA 0.901 53.943 53.050 -0.014 0.000 0.851 133 N CB 0.570 39.052 38.487 -0.008 0.000 0.976 133 N HN 0.442 nan 8.380 nan 0.000 0.465 134 G N 0.906 109.701 108.800 -0.007 0.000 2.198 134 G HA2 -0.279 3.686 3.960 0.008 0.000 0.257 134 G HA3 -0.279 3.686 3.960 0.008 0.000 0.257 134 G C -0.087 174.829 174.900 0.027 0.000 1.042 134 G CA -0.317 44.787 45.100 0.006 0.000 0.791 134 G HN 0.182 nan 8.290 nan 0.000 0.502 135 I N -0.001 120.591 120.570 0.037 0.000 2.710 135 I HA 0.184 4.358 4.170 0.008 0.000 0.286 135 I C 1.613 177.762 176.117 0.053 0.000 1.181 135 I CA 0.416 61.752 61.300 0.060 0.000 1.430 135 I CB 0.931 38.987 38.000 0.094 0.000 1.367 135 I HN 0.230 nan 8.210 nan 0.000 0.577 136 K N 4.120 124.552 120.400 0.055 0.000 2.166 136 K HA 0.147 4.472 4.320 0.008 0.000 0.201 136 K C 0.687 177.247 176.600 -0.067 0.000 1.052 136 K CA 0.640 56.942 56.287 0.026 0.000 0.969 136 K CB 0.294 32.844 32.500 0.083 0.000 0.761 136 K HN 0.432 nan 8.250 nan 0.000 0.459 137 R N -0.136 120.249 120.500 -0.191 0.000 2.651 137 R HA 0.320 4.665 4.340 0.008 0.000 0.278 137 R C -2.078 174.107 176.300 -0.191 0.000 1.010 137 R CA -0.596 55.317 56.100 -0.311 0.000 0.896 137 R CB 1.216 31.027 30.300 -0.815 0.000 1.211 137 R HN -0.065 nan 8.270 nan 0.000 0.456 138 F N 4.843 124.634 119.950 -0.266 0.000 2.617 138 F HA 0.417 4.949 4.527 0.009 0.000 0.325 138 F C -1.893 173.793 175.800 -0.191 0.000 1.179 138 F CA -0.836 57.028 58.000 -0.226 0.000 0.965 138 F CB 1.204 40.107 39.000 -0.161 0.000 1.232 138 F HN 0.479 nan 8.300 nan 0.000 0.461 139 F N 7.681 127.310 119.950 -0.535 0.000 2.404 139 F HA 0.521 5.053 4.527 0.008 0.000 0.339 139 F C -1.845 173.841 175.800 -0.190 0.000 1.105 139 F CA -0.719 57.088 58.000 -0.322 0.000 1.087 139 F CB 0.829 39.566 39.000 -0.438 0.000 1.143 139 F HN 0.457 nan 8.300 nan 0.000 0.491 140 Y N 5.430 125.054 120.300 -1.127 0.000 2.350 140 Y HA 0.665 5.219 4.550 0.007 0.000 0.338 140 Y C -0.874 174.316 175.900 -1.185 0.000 0.961 140 Y CA -1.620 55.998 58.100 -0.802 0.000 1.100 140 Y CB 1.323 39.597 38.460 -0.310 0.000 1.179 140 Y HN 0.808 nan 8.280 nan 0.000 0.454 141 A N 5.009 127.004 122.820 -1.375 0.000 2.437 141 A HA 0.477 4.801 4.320 0.008 0.000 0.303 141 A C 0.226 176.969 177.584 -1.401 0.000 1.324 141 A CA 0.202 51.512 52.037 -1.212 0.000 0.983 141 A CB -0.266 18.386 19.000 -0.581 0.000 1.142 141 A HN 0.733 nan 8.150 nan 0.000 0.541 142 S N 1.792 116.846 115.700 -1.076 0.000 2.647 142 S HA 0.788 5.262 4.470 0.008 0.000 0.284 142 S C 0.306 174.649 174.600 -0.428 0.000 1.134 142 S CA 0.109 57.924 58.200 -0.641 0.000 1.027 142 S CB 1.085 64.096 63.200 -0.316 0.000 1.180 142 S HN 1.238 nan 8.310 nan 0.000 0.521 143 S N -1.164 114.377 115.700 -0.266 0.000 2.537 143 S HA 0.610 5.084 4.470 0.008 0.000 0.270 143 S C 0.417 174.917 174.600 -0.167 0.000 1.142 143 S CA -0.009 58.110 58.200 -0.135 0.000 0.870 143 S CB 1.041 64.189 63.200 -0.086 0.000 1.112 143 S HN 1.034 nan 8.310 nan 0.000 0.466 144 A N 1.724 124.439 122.820 -0.175 0.000 2.131 144 A HA -0.030 4.295 4.320 0.008 0.000 0.220 144 A C 2.028 179.609 177.584 -0.005 0.000 1.158 144 A CA 1.702 53.636 52.037 -0.171 0.000 0.665 144 A CB -1.278 17.390 19.000 -0.554 0.000 0.795 144 A HN 0.895 nan 8.150 nan 0.000 0.460 145 C N -0.251 119.036 119.300 -0.022 0.000 2.449 145 C HA -0.036 4.429 4.460 0.008 0.000 0.283 145 C C 2.413 177.329 174.990 -0.124 0.000 1.453 145 C CA 0.700 59.720 59.018 0.004 0.000 1.779 145 C CB -1.891 25.937 27.740 0.148 0.000 1.779 145 C HN 0.823 nan 8.230 nan 0.000 0.546 146 I N -2.264 118.140 120.570 -0.277 0.000 2.493 146 I HA -0.041 4.134 4.170 0.008 0.000 0.254 146 I C 0.787 176.654 176.117 -0.417 0.000 1.160 146 I CA 1.008 62.068 61.300 -0.400 0.000 1.445 146 I CB -0.915 36.776 38.000 -0.515 0.000 1.086 146 I HN 0.153 nan 8.210 nan 0.000 0.433 147 Y N 2.747 122.928 120.300 -0.198 0.000 2.379 147 Y HA 0.362 4.916 4.550 0.008 0.000 0.337 147 Y C -1.970 173.760 175.900 -0.285 0.000 1.238 147 Y CA -2.543 55.422 58.100 -0.224 0.000 1.405 147 Y CB -0.538 37.830 38.460 -0.152 0.000 1.310 147 Y HN -0.020 nan 8.280 nan 0.000 0.569 148 P HA 0.022 nan 4.420 nan 0.000 0.275 148 P C 0.341 177.347 177.300 -0.490 0.000 1.227 148 P CA -0.101 62.674 63.100 -0.541 0.000 0.781 148 P CB 0.854 31.824 31.700 -1.217 0.000 0.906 149 E N 2.259 122.271 120.200 -0.314 0.000 2.130 149 E HA -0.218 4.137 4.350 0.008 0.000 0.196 149 E C 1.275 177.815 176.600 -0.101 0.000 0.998 149 E CA 1.282 57.603 56.400 -0.132 0.000 0.806 149 E CB -0.428 29.263 29.700 -0.015 0.000 0.738 149 E HN 0.546 nan 8.360 nan 0.000 0.459 150 F N -0.054 119.909 119.950 0.022 0.000 2.546 150 F HA 0.067 4.599 4.527 0.008 0.000 0.298 150 F C 1.540 177.352 175.800 0.020 0.000 1.120 150 F CA 0.457 58.469 58.000 0.020 0.000 1.456 150 F CB -0.160 38.851 39.000 0.019 0.000 1.088 150 F HN -0.188 nan 8.300 nan 0.000 0.572 151 K N 0.265 120.573 120.400 -0.154 0.000 2.404 151 K HA 0.118 4.443 4.320 0.008 0.000 0.194 151 K C 0.396 176.973 176.600 -0.037 0.000 1.023 151 K CA 0.245 56.504 56.287 -0.047 0.000 1.094 151 K CB -0.028 32.398 32.500 -0.123 0.000 0.841 151 K HN 0.466 nan 8.250 nan 0.000 0.523 152 Q N 0.386 120.169 119.800 -0.028 0.000 2.144 152 Q HA 0.223 4.568 4.340 0.008 0.000 0.305 152 Q C 0.548 176.557 176.000 0.016 0.000 0.876 152 Q CA -0.088 55.707 55.803 -0.013 0.000 1.130 152 Q CB 0.721 29.445 28.738 -0.023 0.000 1.267 152 Q HN 0.151 nan 8.270 nan 0.000 0.433 153 L N -0.198 121.046 121.223 0.035 0.000 2.585 153 L HA 0.195 4.540 4.340 0.008 0.000 0.226 153 L C 0.471 177.363 176.870 0.037 0.000 1.113 153 L CA 0.531 55.398 54.840 0.045 0.000 0.876 153 L CB 0.423 42.522 42.059 0.065 0.000 1.072 153 L HN 0.168 nan 8.230 nan 0.000 0.468 154 E N -0.590 119.628 120.200 0.030 0.000 2.355 154 E HA 0.264 4.619 4.350 0.008 0.000 0.261 154 E C 0.517 177.129 176.600 0.020 0.000 0.943 154 E CA -0.008 56.407 56.400 0.025 0.000 0.806 154 E CB 1.250 30.964 29.700 0.023 0.000 1.286 154 E HN -0.102 nan 8.360 nan 0.000 0.424 155 T N -3.318 111.247 114.554 0.019 0.000 3.086 155 T HA 0.095 4.450 4.350 0.008 0.000 0.250 155 T C 0.622 175.328 174.700 0.010 0.000 1.074 155 T CA 0.099 62.209 62.100 0.017 0.000 0.988 155 T CB -0.271 68.610 68.868 0.022 0.000 0.988 155 T HN 0.452 nan 8.240 nan 0.000 0.530 156 T N -0.424 114.134 114.554 0.007 0.000 2.906 156 T HA 0.520 4.875 4.350 0.008 0.000 0.295 156 T C -0.566 174.134 174.700 0.000 0.000 1.075 156 T CA -0.917 61.185 62.100 0.002 0.000 1.005 156 T CB 1.365 70.236 68.868 0.004 0.000 1.136 156 T HN 0.059 nan 8.240 nan 0.000 0.498 157 N N -0.091 118.605 118.700 -0.006 0.000 2.756 157 N HA -0.134 4.611 4.740 0.008 0.000 0.248 157 N C 0.410 175.913 175.510 -0.012 0.000 1.062 157 N CA 0.996 54.042 53.050 -0.007 0.000 0.696 157 N CB -1.533 36.956 38.487 0.003 0.000 0.946 157 N HN 1.111 nan 8.380 nan 0.000 0.548 158 V N -3.711 116.188 119.914 -0.025 0.000 3.078 158 V HA 0.321 4.446 4.120 0.008 0.000 0.344 158 V C 0.746 176.799 176.094 -0.067 0.000 1.409 158 V CA -0.428 61.849 62.300 -0.037 0.000 1.146 158 V CB 0.976 32.783 31.823 -0.025 0.000 1.126 158 V HN 0.147 nan 8.190 nan 0.000 0.513 159 S N 2.228 117.887 115.700 -0.069 0.000 2.533 159 S HA 0.607 5.082 4.470 0.008 0.000 0.282 159 S C -0.167 174.346 174.600 -0.144 0.000 1.304 159 S CA 0.046 58.189 58.200 -0.095 0.000 1.063 159 S CB 0.728 63.883 63.200 -0.074 0.000 0.881 159 S HN 0.526 nan 8.310 nan 0.000 0.493 160 L N 4.701 125.787 121.223 -0.228 0.000 2.295 160 L HA 0.389 4.733 4.340 0.008 0.000 0.281 160 L C 0.390 177.050 176.870 -0.349 0.000 1.018 160 L CA -0.628 53.942 54.840 -0.450 0.000 0.841 160 L CB 0.692 42.194 42.059 -0.929 0.000 1.218 160 L HN 0.585 nan 8.230 nan 0.000 0.424 161 K N 1.060 121.359 120.400 -0.168 0.000 2.098 161 K HA 0.353 4.677 4.320 0.008 0.000 0.257 161 K C 0.183 176.867 176.600 0.140 0.000 0.999 161 K CA -0.709 55.576 56.287 -0.005 0.000 0.924 161 K CB 1.656 34.172 32.500 0.027 0.000 1.028 161 K HN 0.264 nan 8.250 nan 0.000 0.466 162 E N 0.629 120.970 120.200 0.235 0.000 2.118 162 E HA -0.209 4.146 4.350 0.008 0.000 0.195 162 E C 1.829 178.628 176.600 0.331 0.000 0.992 162 E CA 2.190 58.802 56.400 0.354 0.000 0.804 162 E CB -0.115 29.757 29.700 0.287 0.000 0.741 162 E HN 0.792 nan 8.360 nan 0.000 0.458 163 S N 0.559 116.408 115.700 0.248 0.000 2.507 163 S HA -0.133 4.342 4.470 0.008 0.000 0.235 163 S C 1.137 175.884 174.600 0.245 0.000 0.988 163 S CA 0.884 59.227 58.200 0.238 0.000 0.944 163 S CB -0.109 63.198 63.200 0.178 0.000 0.762 163 S HN 0.089 nan 8.310 nan 0.000 0.526 164 D N 2.220 122.766 120.400 0.243 0.000 2.351 164 D HA 0.092 4.737 4.640 0.008 0.000 0.216 164 D C 2.036 178.469 176.300 0.222 0.000 0.968 164 D CA 1.001 55.129 54.000 0.213 0.000 0.899 164 D CB -0.429 40.442 40.800 0.119 0.000 0.907 164 D HN 0.606 nan 8.370 nan 0.000 0.514 165 A N -0.155 122.785 122.820 0.201 0.000 1.972 165 A HA -0.110 4.215 4.320 0.008 0.000 0.219 165 A C 0.392 177.720 177.584 -0.427 0.000 1.169 165 A CA 0.821 52.727 52.037 -0.220 0.000 0.635 165 A CB -0.228 18.550 19.000 -0.370 0.000 0.810 165 A HN 0.207 nan 8.150 nan 0.000 0.446 166 W N -0.868 120.479 121.300 0.079 0.000 2.739 166 W HA 0.533 5.197 4.660 0.007 0.000 0.331 166 W C -2.619 173.969 176.519 0.116 0.000 1.049 166 W CA -2.348 55.044 57.345 0.078 0.000 1.234 166 W CB 0.651 30.140 29.460 0.049 0.000 1.404 166 W HN -0.085 nan 8.180 nan 0.000 0.477 167 P HA 0.263 nan 4.420 nan 0.000 0.268 167 P C -0.517 176.919 177.300 0.227 0.000 1.205 167 P CA -0.066 63.254 63.100 0.367 0.000 0.771 167 P CB 0.660 32.531 31.700 0.285 0.000 0.858 168 A N 2.034 124.910 122.820 0.092 0.000 2.303 168 A HA 0.542 4.867 4.320 0.008 0.000 0.317 168 A C 0.049 177.600 177.584 -0.055 0.000 1.149 168 A CA -0.265 51.636 52.037 -0.227 0.000 0.822 168 A CB 0.416 19.009 19.000 -0.678 0.000 1.131 168 A HN 0.612 nan 8.150 nan 0.000 0.493 169 E N 1.561 121.681 120.200 -0.134 0.000 3.364 169 E HA 0.199 4.554 4.350 0.008 0.000 0.305 169 E C -2.853 173.674 176.600 -0.122 0.000 1.141 169 E CA -1.233 55.141 56.400 -0.045 0.000 1.079 169 E CB 0.745 30.544 29.700 0.164 0.000 1.343 169 E HN 0.504 nan 8.360 nan 0.000 0.391 170 P HA -0.078 nan 4.420 nan 0.000 0.267 170 P C 0.320 177.589 177.300 -0.053 0.000 1.200 170 P CA 0.234 63.262 63.100 -0.119 0.000 0.772 170 P CB 0.974 32.593 31.700 -0.135 0.000 0.855 171 Q N 1.005 120.793 119.800 -0.021 0.000 2.167 171 Q HA -0.139 4.206 4.340 0.008 0.000 0.202 171 Q C 0.011 176.038 176.000 0.046 0.000 0.970 171 Q CA 1.269 57.082 55.803 0.016 0.000 0.855 171 Q CB 0.157 28.917 28.738 0.036 0.000 0.911 171 Q HN 0.624 nan 8.270 nan 0.000 0.438 172 D N -3.285 117.163 120.400 0.081 0.000 2.523 172 D HA 0.347 4.992 4.640 0.008 0.000 0.236 172 D C 0.074 176.465 176.300 0.152 0.000 1.094 172 D CA -0.073 54.035 54.000 0.180 0.000 0.942 172 D CB 0.569 41.556 40.800 0.312 0.000 1.447 172 D HN -0.047 nan 8.370 nan 0.000 0.479 173 A N 0.237 123.204 122.820 0.246 0.000 1.940 173 A HA -0.212 4.113 4.320 0.008 0.000 0.219 173 A C 1.853 179.544 177.584 0.177 0.000 1.176 173 A CA 1.674 53.814 52.037 0.171 0.000 0.631 173 A CB -1.346 17.787 19.000 0.220 0.000 0.814 173 A HN 0.658 nan 8.150 nan 0.000 0.446 174 Y N 0.955 121.318 120.300 0.105 0.000 2.114 174 Y HA -0.182 4.372 4.550 0.007 0.000 0.282 174 Y C 2.442 178.367 175.900 0.041 0.000 1.165 174 Y CA 1.601 59.745 58.100 0.073 0.000 1.148 174 Y CB -0.947 37.559 38.460 0.077 0.000 0.972 174 Y HN 0.208 nan 8.280 nan 0.000 0.504 175 G N 0.149 108.897 108.800 -0.086 0.000 2.418 175 G HA2 -0.280 3.685 3.960 0.008 0.000 0.217 175 G HA3 -0.280 3.685 3.960 0.008 0.000 0.217 175 G C 1.614 176.396 174.900 -0.198 0.000 1.158 175 G CA 1.042 46.011 45.100 -0.218 0.000 0.771 175 G HN 0.458 nan 8.290 nan 0.000 0.545 176 L N 1.476 122.637 121.223 -0.103 0.000 2.027 176 L HA -0.019 4.326 4.340 0.008 0.000 0.206 176 L C 2.874 179.710 176.870 -0.057 0.000 1.074 176 L CA 2.624 57.414 54.840 -0.083 0.000 0.745 176 L CB -0.751 41.283 42.059 -0.040 0.000 0.898 176 L HN 0.525 nan 8.230 nan 0.000 0.433 177 E N -1.089 119.087 120.200 -0.040 0.000 2.077 177 E HA -0.224 4.131 4.350 0.008 0.000 0.193 177 E C 2.101 178.694 176.600 -0.011 0.000 0.989 177 E CA 1.151 57.545 56.400 -0.010 0.000 0.800 177 E CB -0.533 29.179 29.700 0.020 0.000 0.746 177 E HN 0.275 nan 8.360 nan 0.000 0.452 178 R N 0.108 120.540 120.500 -0.113 0.000 2.083 178 R HA -0.100 4.244 4.340 0.008 0.000 0.237 178 R C 2.388 178.684 176.300 -0.006 0.000 1.137 178 R CA 1.365 57.428 56.100 -0.062 0.000 0.951 178 R CB -1.121 28.997 30.300 -0.303 0.000 0.851 178 R HN 0.319 nan 8.270 nan 0.000 0.434 179 L N 0.864 122.035 121.223 -0.086 0.000 2.046 179 L HA -0.061 4.284 4.340 0.008 0.000 0.208 179 L C 2.291 179.203 176.870 0.068 0.000 1.077 179 L CA 1.942 56.747 54.840 -0.057 0.000 0.747 179 L CB -0.806 41.132 42.059 -0.201 0.000 0.896 179 L HN 0.174 nan 8.230 nan 0.000 0.432 180 A N -1.755 121.111 122.820 0.077 0.000 1.902 180 A HA -0.215 4.110 4.320 0.008 0.000 0.217 180 A C 2.267 179.910 177.584 0.098 0.000 1.181 180 A CA 2.325 54.449 52.037 0.145 0.000 0.623 180 A CB -1.168 17.936 19.000 0.172 0.000 0.818 180 A HN 0.491 nan 8.150 nan 0.000 0.443 181 T N -0.003 114.571 114.554 0.032 0.000 2.788 181 T HA -0.126 4.229 4.350 0.008 0.000 0.268 181 T C 1.711 176.181 174.700 -0.384 0.000 1.044 181 T CA 1.507 63.463 62.100 -0.240 0.000 1.139 181 T CB -0.279 68.332 68.868 -0.429 0.000 0.867 181 T HN 0.645 nan 8.240 nan 0.000 0.454 182 E N 0.838 120.936 120.200 -0.170 0.000 2.070 182 E HA -0.183 4.172 4.350 0.008 0.000 0.197 182 E C 2.438 178.973 176.600 -0.108 0.000 1.004 182 E CA 1.035 57.386 56.400 -0.083 0.000 0.805 182 E CB -0.078 29.651 29.700 0.048 0.000 0.744 182 E HN 0.440 nan 8.360 nan 0.000 0.451 183 E N 0.634 120.812 120.200 -0.037 0.000 2.072 183 E HA -0.169 4.185 4.350 0.008 0.000 0.191 183 E C 2.220 178.786 176.600 -0.057 0.000 0.985 183 E CA 0.479 56.850 56.400 -0.049 0.000 0.801 183 E CB -0.288 29.458 29.700 0.078 0.000 0.750 183 E HN 0.156 nan 8.360 nan 0.000 0.452 184 L N 0.896 122.049 121.223 -0.117 0.000 2.012 184 L HA -0.190 4.155 4.340 0.008 0.000 0.210 184 L C 2.410 179.165 176.870 -0.192 0.000 1.073 184 L CA 1.712 56.430 54.840 -0.204 0.000 0.748 184 L CB -0.680 40.978 42.059 -0.667 0.000 0.891 184 L HN 0.097 nan 8.230 nan 0.000 0.431 185 C N -0.401 118.698 119.300 -0.336 0.000 2.413 185 C HA -0.173 4.291 4.460 0.008 0.000 0.276 185 C C 2.664 177.555 174.990 -0.166 0.000 1.248 185 C CA 1.092 59.924 59.018 -0.310 0.000 1.742 185 C CB -0.996 26.555 27.740 -0.316 0.000 2.017 185 C HN 0.521 nan 8.230 nan 0.000 0.481 186 K N -0.355 119.932 120.400 -0.189 0.000 2.063 186 K HA -0.153 4.172 4.320 0.008 0.000 0.208 186 K C 1.992 178.450 176.600 -0.236 0.000 1.048 186 K CA 1.313 57.459 56.287 -0.234 0.000 0.928 186 K CB -0.311 31.995 32.500 -0.323 0.000 0.713 186 K HN 0.628 nan 8.250 nan 0.000 0.442 187 H N -0.827 118.173 119.070 -0.116 0.000 2.389 187 H HA -0.098 4.462 4.556 0.008 0.000 0.299 187 H C 1.992 177.199 175.328 -0.201 0.000 1.081 187 H CA 1.353 57.308 56.048 -0.156 0.000 1.345 187 H CB -0.203 29.477 29.762 -0.136 0.000 1.393 187 H HN 0.230 nan 8.280 nan 0.000 0.520 188 Y N 1.237 121.465 120.300 -0.121 0.000 2.224 188 Y HA -0.195 4.359 4.550 0.008 0.000 0.289 188 Y C 2.638 178.470 175.900 -0.113 0.000 1.146 188 Y CA 1.386 59.442 58.100 -0.073 0.000 1.182 188 Y CB -0.521 37.904 38.460 -0.059 0.000 0.983 188 Y HN 0.275 nan 8.280 nan 0.000 0.524 189 N N -0.130 118.569 118.700 -0.001 0.000 2.084 189 N HA -0.202 4.543 4.740 0.008 0.000 0.190 189 N C 1.760 177.202 175.510 -0.112 0.000 1.030 189 N CA 1.368 54.387 53.050 -0.051 0.000 0.849 189 N CB -0.019 38.424 38.487 -0.074 0.000 1.012 189 N HN 0.256 nan 8.380 nan 0.000 0.423 190 K N 0.106 120.410 120.400 -0.161 0.000 2.026 190 K HA -0.117 4.208 4.320 0.008 0.000 0.208 190 K C 1.313 177.749 176.600 -0.274 0.000 1.048 190 K CA 1.500 57.678 56.287 -0.182 0.000 0.929 190 K CB -0.032 32.373 32.500 -0.158 0.000 0.713 190 K HN 0.265 nan 8.250 nan 0.000 0.439 191 D N -0.361 119.740 120.400 -0.497 0.000 2.123 191 D HA -0.085 4.560 4.640 0.008 0.000 0.200 191 D C 1.161 177.010 176.300 -0.752 0.000 0.976 191 D CA 1.232 54.717 54.000 -0.858 0.000 0.831 191 D CB 0.095 39.929 40.800 -1.610 0.000 0.974 191 D HN 0.157 nan 8.370 nan 0.000 0.469 192 F N -1.618 118.246 119.950 -0.143 0.000 2.798 192 F HA 0.361 4.893 4.527 0.008 0.000 0.328 192 F C 1.686 177.444 175.800 -0.070 0.000 1.098 192 F CA -0.035 57.891 58.000 -0.123 0.000 1.172 192 F CB 0.447 39.348 39.000 -0.166 0.000 1.072 192 F HN -0.003 nan 8.300 nan 0.000 0.555 193 G N 1.669 110.499 108.800 0.050 0.000 2.162 193 G HA2 -0.343 3.622 3.960 0.008 0.000 0.260 193 G HA3 -0.343 3.622 3.960 0.008 0.000 0.260 193 G C 0.344 175.272 174.900 0.046 0.000 0.976 193 G CA 0.230 45.349 45.100 0.032 0.000 0.655 193 G HN 0.434 nan 8.290 nan 0.000 0.533 194 I N 1.060 121.674 120.570 0.074 0.000 2.533 194 I HA 0.299 4.473 4.170 0.008 0.000 0.284 194 I C -0.011 176.115 176.117 0.015 0.000 1.109 194 I CA -0.545 60.783 61.300 0.047 0.000 1.412 194 I CB 0.415 38.450 38.000 0.058 0.000 1.396 194 I HN -0.001 nan 8.210 nan 0.000 0.543 195 E N 7.397 127.599 120.200 0.005 0.000 2.070 195 E HA 0.174 4.528 4.350 0.008 0.000 0.282 195 E C -0.896 175.706 176.600 0.004 0.000 1.104 195 E CA -0.127 56.271 56.400 -0.003 0.000 0.876 195 E CB 0.801 30.502 29.700 0.002 0.000 1.055 195 E HN 0.554 nan 8.360 nan 0.000 0.401 196 C N 4.021 123.319 119.300 -0.003 0.000 2.365 196 C HA 0.523 4.987 4.460 0.008 0.000 0.351 196 C C 0.366 175.375 174.990 0.032 0.000 1.240 196 C CA -0.820 58.213 59.018 0.024 0.000 2.062 196 C CB 0.487 28.202 27.740 -0.043 0.000 2.387 196 C HN 0.463 nan 8.230 nan 0.000 0.537 197 R N 2.561 123.106 120.500 0.075 0.000 2.575 197 R HA 0.650 4.995 4.340 0.008 0.000 0.293 197 R C -1.558 174.767 176.300 0.042 0.000 0.983 197 R CA -0.429 55.746 56.100 0.126 0.000 0.887 197 R CB 1.518 31.966 30.300 0.247 0.000 1.184 197 R HN 0.694 nan 8.270 nan 0.000 0.445 198 I N 1.047 121.651 120.570 0.057 0.000 2.439 198 I HA 0.401 4.576 4.170 0.008 0.000 0.285 198 I C 0.335 176.483 176.117 0.050 0.000 1.021 198 I CA -0.704 60.556 61.300 -0.066 0.000 1.091 198 I CB 2.414 40.420 38.000 0.010 0.000 1.242 198 I HN 0.598 nan 8.210 nan 0.000 0.439 199 G N 5.279 114.056 108.800 -0.040 0.000 2.417 199 G HA2 0.564 4.529 3.960 0.008 0.000 0.320 199 G HA3 0.564 4.529 3.960 0.008 0.000 0.320 199 G C -0.545 174.314 174.900 -0.068 0.000 1.204 199 G CA -0.702 44.506 45.100 0.180 0.000 0.923 199 G HN 0.519 nan 8.290 nan 0.000 0.466 200 R N 2.130 122.695 120.500 0.109 0.000 2.235 200 R HA 0.216 4.561 4.340 0.008 0.000 0.338 200 R C -0.685 175.819 176.300 0.340 0.000 1.087 200 R CA -0.467 55.684 56.100 0.085 0.000 0.948 200 R CB 0.585 30.961 30.300 0.127 0.000 1.099 200 R HN 0.325 nan 8.270 nan 0.000 0.483 201 F N 2.394 122.429 119.950 0.141 0.000 2.429 201 F HA 0.128 4.659 4.527 0.007 0.000 0.348 201 F C 1.242 177.122 175.800 0.134 0.000 1.109 201 F CA -0.473 57.643 58.000 0.193 0.000 1.232 201 F CB 0.498 39.582 39.000 0.139 0.000 1.157 201 F HN 0.294 nan 8.300 nan 0.000 0.564 202 H N 3.006 122.262 119.070 0.310 0.000 2.673 202 H HA 0.075 4.636 4.556 0.008 0.000 0.293 202 H C 0.039 175.481 175.328 0.190 0.000 1.065 202 H CA -0.703 55.467 56.048 0.202 0.000 1.236 202 H CB 0.797 30.635 29.762 0.126 0.000 1.389 202 H HN 0.520 nan 8.280 nan 0.000 0.481 203 N N 3.209 122.075 118.700 0.276 0.000 2.717 203 N HA -0.192 4.553 4.740 0.008 0.000 0.298 203 N C -0.434 175.331 175.510 0.426 0.000 1.128 203 N CA 0.222 53.474 53.050 0.336 0.000 0.778 203 N CB -0.415 38.266 38.487 0.325 0.000 0.972 203 N HN 0.484 nan 8.380 nan 0.000 0.573 204 I N 3.946 124.708 120.570 0.320 0.000 2.441 204 I HA 0.152 4.326 4.170 0.008 0.000 0.287 204 I C 0.718 177.077 176.117 0.404 0.000 1.049 204 I CA -0.263 61.175 61.300 0.230 0.000 1.381 204 I CB -0.141 37.831 38.000 -0.045 0.000 1.409 204 I HN 0.297 nan 8.210 nan 0.000 0.523 205 Y N 3.252 123.680 120.300 0.215 0.000 2.609 205 Y HA 0.940 5.495 4.550 0.009 0.000 0.342 205 Y C -0.065 175.870 175.900 0.059 0.000 1.058 205 Y CA -1.099 57.071 58.100 0.118 0.000 1.055 205 Y CB 1.758 40.249 38.460 0.052 0.000 1.292 205 Y HN 0.876 nan 8.280 nan 0.000 0.476 206 G N 0.170 108.886 108.800 -0.140 0.000 2.359 206 G HA2 0.316 4.281 3.960 0.008 0.000 0.293 206 G HA3 0.316 4.281 3.960 0.008 0.000 0.293 206 G C -3.509 171.134 174.900 -0.429 0.000 1.300 206 G CA -1.285 43.642 45.100 -0.288 0.000 0.888 206 G HN 0.526 nan 8.290 nan 0.000 0.541 207 P HA 0.418 nan 4.420 nan 0.000 0.264 207 P C 0.133 176.681 177.300 -1.253 0.000 1.183 207 P CA 0.737 63.039 63.100 -1.331 0.000 0.763 207 P CB -0.056 30.896 31.700 -1.247 0.000 0.807 208 F N -0.680 118.060 119.950 -2.016 0.000 2.517 208 F HA -0.156 4.375 4.527 0.007 0.000 0.434 208 F C 1.186 176.655 175.800 -0.551 0.000 0.564 208 F CA 0.926 58.310 58.000 -1.028 0.000 1.414 208 F CB -2.591 36.248 39.000 -0.268 0.000 2.009 208 F HN 0.426 nan 8.300 nan 0.000 0.274 209 G N 1.184 109.481 108.800 -0.838 0.000 2.442 209 G HA2 0.383 4.347 3.960 0.008 0.000 0.249 209 G HA3 0.383 4.347 3.960 0.008 0.000 0.249 209 G C 0.309 175.122 174.900 -0.145 0.000 1.263 209 G CA 0.388 44.861 45.100 -1.046 0.000 0.846 209 G HN 0.169 nan 8.290 nan 0.000 0.555 210 T N 2.515 117.030 114.554 -0.065 0.000 2.933 210 T HA 0.009 4.364 4.350 0.008 0.000 0.306 210 T C 0.868 175.619 174.700 0.085 0.000 1.045 210 T CA 0.832 62.950 62.100 0.030 0.000 1.143 210 T CB 0.292 69.138 68.868 -0.037 0.000 1.003 210 T HN 0.761 nan 8.240 nan 0.000 0.540 211 W N 3.076 124.367 121.300 -0.014 0.000 2.355 211 W HA 0.320 4.984 4.660 0.007 0.000 0.303 211 W C -0.056 176.375 176.519 -0.146 0.000 0.939 211 W CA -0.695 56.615 57.345 -0.059 0.000 1.377 211 W CB 0.029 29.483 29.460 -0.011 0.000 1.048 211 W HN 0.672 nan 8.180 nan 0.000 0.542 212 K N -0.780 119.194 120.400 -0.711 0.000 2.533 212 K HA 0.657 4.982 4.320 0.008 0.000 0.284 212 K C 0.566 176.899 176.600 -0.444 0.000 1.025 212 K CA -0.356 55.541 56.287 -0.651 0.000 0.900 212 K CB 1.540 33.327 32.500 -1.187 0.000 1.519 212 K HN -0.025 nan 8.250 nan 0.000 0.432 213 G N -1.060 107.564 108.800 -0.293 0.000 2.213 213 G HA2 0.019 3.984 3.960 0.008 0.000 0.226 213 G HA3 0.019 3.984 3.960 0.008 0.000 0.226 213 G C 0.803 175.656 174.900 -0.079 0.000 0.992 213 G CA 0.419 45.412 45.100 -0.179 0.000 0.632 213 G HN 1.815 nan 8.290 nan 0.000 0.511 214 G N -0.869 107.902 108.800 -0.048 0.000 2.428 214 G HA2 -0.160 3.805 3.960 0.008 0.000 0.199 214 G HA3 -0.160 3.805 3.960 0.008 0.000 0.199 214 G C 0.845 175.789 174.900 0.073 0.000 1.005 214 G CA 0.768 45.900 45.100 0.053 0.000 0.671 214 G HN 0.822 nan 8.290 nan 0.000 0.485 215 R N 1.245 121.729 120.500 -0.027 0.000 2.317 215 R HA 0.175 4.520 4.340 0.008 0.000 0.208 215 R C 0.905 177.201 176.300 -0.007 0.000 0.914 215 R CA 0.513 56.585 56.100 -0.047 0.000 1.060 215 R CB 0.079 30.245 30.300 -0.223 0.000 1.015 215 R HN 0.657 nan 8.270 nan 0.000 0.498 216 E N 2.169 122.361 120.200 -0.014 0.000 2.404 216 E HA 0.040 4.394 4.350 0.008 0.000 0.261 216 E C -0.576 176.047 176.600 0.038 0.000 1.074 216 E CA 0.276 56.675 56.400 -0.002 0.000 0.917 216 E CB 1.011 30.697 29.700 -0.023 0.000 0.965 216 E HN -0.078 nan 8.360 nan 0.000 0.433 217 K N 0.351 120.773 120.400 0.037 0.000 2.209 217 K HA 0.409 4.733 4.320 0.008 0.000 0.238 217 K C 1.117 177.688 176.600 -0.050 0.000 1.028 217 K CA -0.091 56.226 56.287 0.050 0.000 0.935 217 K CB 1.001 33.568 32.500 0.112 0.000 1.162 217 K HN 0.624 nan 8.250 nan 0.000 0.485 218 A N 1.497 124.245 122.820 -0.119 0.000 1.902 218 A HA -0.073 4.252 4.320 0.008 0.000 0.217 218 A C -0.928 176.293 177.584 -0.606 0.000 1.181 218 A CA 1.378 53.151 52.037 -0.441 0.000 0.623 218 A CB -1.370 17.271 19.000 -0.598 0.000 0.818 218 A HN 0.498 nan 8.150 nan 0.000 0.443 219 P HA -0.177 nan 4.420 nan 0.000 0.214 219 P C 1.818 179.021 177.300 -0.162 0.000 1.163 219 P CA 2.208 64.991 63.100 -0.528 0.000 0.889 219 P CB -0.147 31.169 31.700 -0.640 0.000 0.790 220 A N -0.282 122.504 122.820 -0.057 0.000 1.902 220 A HA -0.099 4.226 4.320 0.008 0.000 0.217 220 A C 2.329 179.972 177.584 0.098 0.000 1.181 220 A CA 2.120 54.199 52.037 0.070 0.000 0.623 220 A CB -1.645 17.432 19.000 0.128 0.000 0.818 220 A HN 0.186 nan 8.150 nan 0.000 0.443 221 A N -0.979 121.872 122.820 0.053 0.000 1.902 221 A HA -0.008 4.316 4.320 0.008 0.000 0.217 221 A C 1.920 179.635 177.584 0.218 0.000 1.181 221 A CA 1.632 53.714 52.037 0.076 0.000 0.623 221 A CB -0.701 18.295 19.000 -0.007 0.000 0.818 221 A HN 0.428 nan 8.150 nan 0.000 0.443 222 F N -0.158 119.786 119.950 -0.010 0.000 2.146 222 F HA -0.141 4.390 4.527 0.008 0.000 0.298 222 F C 2.760 178.678 175.800 0.197 0.000 1.096 222 F CA 0.185 58.286 58.000 0.167 0.000 1.275 222 F CB -1.413 37.691 39.000 0.175 0.000 1.008 222 F HN 0.259 nan 8.300 nan 0.000 0.480 223 C N -0.225 119.254 119.300 0.298 0.000 2.432 223 C HA -0.167 4.298 4.460 0.008 0.000 0.277 223 C C 2.956 177.946 174.990 -0.000 0.000 1.249 223 C CA 0.940 60.064 59.018 0.177 0.000 1.725 223 C CB -1.035 26.737 27.740 0.054 0.000 2.028 223 C HN 0.408 nan 8.230 nan 0.000 0.477 224 R N 1.162 121.678 120.500 0.026 0.000 2.073 224 R HA -0.153 4.191 4.340 0.008 0.000 0.234 224 R C 2.182 178.504 176.300 0.036 0.000 1.134 224 R CA 1.621 57.732 56.100 0.019 0.000 0.952 224 R CB -0.241 30.137 30.300 0.131 0.000 0.850 224 R HN 0.522 nan 8.270 nan 0.000 0.433 225 K N -0.184 120.222 120.400 0.011 0.000 2.097 225 K HA -0.070 4.254 4.320 0.008 0.000 0.206 225 K C 2.066 178.694 176.600 0.047 0.000 1.049 225 K CA 1.252 57.470 56.287 -0.115 0.000 0.933 225 K CB -0.119 32.052 32.500 -0.547 0.000 0.717 225 K HN 0.227 nan 8.250 nan 0.000 0.442 226 A N 1.364 124.345 122.820 0.268 0.000 1.940 226 A HA -0.229 4.096 4.320 0.008 0.000 0.219 226 A C 1.883 179.570 177.584 0.171 0.000 1.176 226 A CA 1.428 53.660 52.037 0.325 0.000 0.631 226 A CB -0.330 18.896 19.000 0.376 0.000 0.814 226 A HN 0.334 nan 8.150 nan 0.000 0.446 227 Q N -1.282 118.558 119.800 0.067 0.000 2.398 227 Q HA -0.013 4.331 4.340 0.008 0.000 0.204 227 Q C 1.415 177.429 176.000 0.024 0.000 0.932 227 Q CA 1.324 57.130 55.803 0.005 0.000 0.916 227 Q CB 0.171 28.814 28.738 -0.160 0.000 1.024 227 Q HN 0.835 nan 8.270 nan 0.000 0.504 228 T N -4.291 110.288 114.554 0.042 0.000 3.058 228 T HA 0.248 4.602 4.350 0.008 0.000 0.278 228 T C 0.605 175.316 174.700 0.018 0.000 0.974 228 T CA -0.412 61.712 62.100 0.040 0.000 0.893 228 T CB 0.578 69.509 68.868 0.105 0.000 1.138 228 T HN -0.167 nan 8.240 nan 0.000 0.529 229 S N 2.274 117.984 115.700 0.016 0.000 2.601 229 S HA 0.430 4.905 4.470 0.008 0.000 0.271 229 S C 1.523 176.129 174.600 0.010 0.000 1.305 229 S CA -0.060 58.139 58.200 -0.002 0.000 1.022 229 S CB 1.524 64.724 63.200 -0.001 0.000 0.940 229 S HN 0.648 nan 8.310 nan 0.000 0.525 230 T N -0.837 113.716 114.554 -0.001 0.000 3.053 230 T HA 0.122 4.476 4.350 0.008 0.000 0.236 230 T C 0.460 175.161 174.700 0.001 0.000 0.996 230 T CA 0.355 62.455 62.100 -0.000 0.000 1.185 230 T CB -0.204 68.659 68.868 -0.009 0.000 0.892 230 T HN 0.439 nan 8.240 nan 0.000 0.432 231 D N 1.418 121.814 120.400 -0.006 0.000 2.422 231 D HA 0.209 4.853 4.640 0.008 0.000 0.218 231 D C 0.912 177.207 176.300 -0.008 0.000 1.047 231 D CA 0.222 54.215 54.000 -0.013 0.000 0.885 231 D CB 0.865 41.647 40.800 -0.030 0.000 1.035 231 D HN 0.589 nan 8.370 nan 0.000 0.502 232 R N -0.594 119.910 120.500 0.006 0.000 2.664 232 R HA 0.298 4.643 4.340 0.008 0.000 0.266 232 R C -1.761 174.579 176.300 0.066 0.000 1.046 232 R CA -0.763 55.356 56.100 0.032 0.000 0.885 232 R CB 0.373 30.671 30.300 -0.004 0.000 1.254 232 R HN -0.158 nan 8.270 nan 0.000 0.465 233 F N 2.310 122.212 119.950 -0.080 0.000 2.371 233 F HA 0.339 4.870 4.527 0.008 0.000 0.363 233 F C -0.156 175.542 175.800 -0.169 0.000 1.122 233 F CA -0.410 57.505 58.000 -0.141 0.000 1.129 233 F CB 1.169 40.053 39.000 -0.194 0.000 1.173 233 F HN 0.479 nan 8.300 nan 0.000 0.489 234 E N 7.245 127.184 120.200 -0.435 0.000 2.289 234 E HA 0.232 4.587 4.350 0.008 0.000 0.278 234 E C -0.580 175.731 176.600 -0.481 0.000 1.032 234 E CA -0.313 55.899 56.400 -0.313 0.000 0.854 234 E CB 1.613 31.173 29.700 -0.234 0.000 1.046 234 E HN 0.651 nan 8.360 nan 0.000 0.409 235 M N 3.580 123.015 119.600 -0.276 0.000 2.326 235 M HA 0.247 4.731 4.480 0.008 0.000 0.292 235 M C -1.633 174.725 176.300 0.097 0.000 1.081 235 M CA -0.786 54.419 55.300 -0.158 0.000 0.919 235 M CB 1.316 33.880 32.600 -0.060 0.000 1.634 235 M HN 0.468 nan 8.290 nan 0.000 0.451 236 W N 3.835 125.195 121.300 0.099 0.000 2.251 236 W HA 0.507 5.172 4.660 0.008 0.000 0.327 236 W C 0.767 177.386 176.519 0.167 0.000 1.361 236 W CA 0.779 58.190 57.345 0.111 0.000 1.234 236 W CB -0.808 28.716 29.460 0.108 0.000 1.212 236 W HN 0.939 nan 8.180 nan 0.000 0.557 237 G N 3.216 112.227 108.800 0.351 0.000 2.757 237 G HA2 -0.259 3.706 3.960 0.008 0.000 0.638 237 G HA3 -0.259 3.706 3.960 0.008 0.000 0.638 237 G C 0.318 175.361 174.900 0.237 0.000 1.344 237 G CA -0.050 45.198 45.100 0.247 0.000 0.855 237 G HN 0.550 nan 8.290 nan 0.000 0.537 238 D N -0.481 119.962 120.400 0.072 0.000 2.363 238 D HA 0.328 4.972 4.640 0.008 0.000 0.220 238 D C 1.955 178.109 176.300 -0.243 0.000 0.994 238 D CA 1.504 55.382 54.000 -0.204 0.000 0.890 238 D CB -0.411 40.296 40.800 -0.155 0.000 0.906 238 D HN 2.305 nan 8.370 nan 0.000 0.530 239 G N 0.205 109.079 108.800 0.123 0.000 2.176 239 G HA2 -0.308 3.656 3.960 0.008 0.000 0.253 239 G HA3 -0.308 3.656 3.960 0.008 0.000 0.253 239 G C 0.957 175.943 174.900 0.143 0.000 0.979 239 G CA 0.440 45.682 45.100 0.237 0.000 0.641 239 G HN 0.434 nan 8.290 nan 0.000 0.530 240 L N 1.409 122.674 121.223 0.070 0.000 2.446 240 L HA 0.142 4.487 4.340 0.008 0.000 0.219 240 L C 1.990 178.903 176.870 0.072 0.000 1.116 240 L CA 0.617 55.491 54.840 0.056 0.000 0.844 240 L CB -0.234 41.837 42.059 0.019 0.000 0.970 240 L HN 0.615 nan 8.230 nan 0.000 0.457 241 Q N 2.149 122.005 119.800 0.093 0.000 2.349 241 Q HA 0.047 4.391 4.340 0.008 0.000 0.287 241 Q C -0.266 175.790 176.000 0.093 0.000 1.044 241 Q CA 0.416 56.274 55.803 0.091 0.000 0.918 241 Q CB 0.480 29.285 28.738 0.112 0.000 1.242 241 Q HN 0.182 nan 8.270 nan 0.000 0.405 242 T N 0.908 115.496 114.554 0.056 0.000 2.912 242 T HA 0.885 5.240 4.350 0.008 0.000 0.288 242 T C -0.265 174.418 174.700 -0.028 0.000 1.030 242 T CA -1.066 61.051 62.100 0.029 0.000 1.020 242 T CB 2.071 70.947 68.868 0.013 0.000 1.056 242 T HN 0.607 nan 8.240 nan 0.000 0.480 243 R N 0.436 120.867 120.500 -0.115 0.000 2.752 243 R HA 0.712 5.057 4.340 0.008 0.000 0.271 243 R C -0.959 175.078 176.300 -0.439 0.000 1.026 243 R CA -0.786 55.113 56.100 -0.334 0.000 0.901 243 R CB 1.701 31.607 30.300 -0.658 0.000 1.243 243 R HN 0.996 nan 8.270 nan 0.000 0.463 244 S N 0.028 115.432 115.700 -0.494 0.000 2.568 244 S HA 0.850 5.324 4.470 0.008 0.000 0.302 244 S C -0.881 173.372 174.600 -0.578 0.000 1.082 244 S CA -0.614 57.350 58.200 -0.393 0.000 1.009 244 S CB 1.271 64.394 63.200 -0.129 0.000 1.069 244 S HN 0.321 nan 8.310 nan 0.000 0.500 245 F N 0.060 120.087 119.950 0.128 0.000 2.565 245 F HA 0.566 5.098 4.527 0.008 0.000 0.313 245 F C 0.103 176.141 175.800 0.397 0.000 1.091 245 F CA -0.584 57.551 58.000 0.226 0.000 0.915 245 F CB 2.645 41.656 39.000 0.018 0.000 1.208 245 F HN 0.562 nan 8.300 nan 0.000 0.453 246 T N 3.060 117.977 114.554 0.605 0.000 2.786 246 T HA 0.329 4.684 4.350 0.008 0.000 0.283 246 T C -0.849 173.877 174.700 0.044 0.000 0.992 246 T CA -0.424 61.868 62.100 0.320 0.000 0.954 246 T CB 0.655 69.626 68.868 0.172 0.000 0.934 246 T HN 0.341 nan 8.240 nan 0.000 0.440 247 F N 3.770 123.550 119.950 -0.283 0.000 2.518 247 F HA 0.233 4.765 4.527 0.008 0.000 0.359 247 F C 1.464 177.006 175.800 -0.430 0.000 1.118 247 F CA -1.206 56.377 58.000 -0.694 0.000 1.287 247 F CB 0.387 39.120 39.000 -0.445 0.000 1.132 247 F HN 0.540 nan 8.300 nan 0.000 0.587 248 I N 3.528 123.356 120.570 -1.236 0.000 2.145 248 I HA -0.347 3.828 4.170 0.008 0.000 0.244 248 I C 1.743 177.417 176.117 -0.738 0.000 1.075 248 I CA 1.955 62.634 61.300 -1.036 0.000 1.332 248 I CB -0.587 36.650 38.000 -1.272 0.000 1.033 248 I HN 0.695 nan 8.210 nan 0.000 0.410 249 D N 0.320 120.332 120.400 -0.648 0.000 2.178 249 D HA -0.165 4.479 4.640 0.008 0.000 0.201 249 D C 2.180 178.490 176.300 0.016 0.000 0.980 249 D CA 1.295 55.203 54.000 -0.154 0.000 0.842 249 D CB -0.210 40.707 40.800 0.195 0.000 0.948 249 D HN 0.563 nan 8.370 nan 0.000 0.472 250 E N -0.186 120.098 120.200 0.139 0.000 2.107 250 E HA -0.115 4.240 4.350 0.008 0.000 0.191 250 E C 2.150 178.844 176.600 0.158 0.000 0.982 250 E CA 0.418 56.988 56.400 0.283 0.000 0.809 250 E CB -0.179 29.733 29.700 0.353 0.000 0.756 250 E HN 0.271 nan 8.360 nan 0.000 0.459 251 C N 0.871 120.124 119.300 -0.077 0.000 2.398 251 C HA -0.154 4.310 4.460 0.008 0.000 0.276 251 C C 2.722 177.570 174.990 -0.235 0.000 1.222 251 C CA 0.906 59.789 59.018 -0.225 0.000 1.746 251 C CB -0.864 26.564 27.740 -0.520 0.000 2.039 251 C HN 0.185 nan 8.230 nan 0.000 0.470 252 V N 0.758 120.504 119.914 -0.279 0.000 2.255 252 V HA -0.192 3.932 4.120 0.008 0.000 0.247 252 V C 2.557 178.515 176.094 -0.226 0.000 1.051 252 V CA 2.552 64.690 62.300 -0.270 0.000 1.018 252 V CB -0.997 30.679 31.823 -0.246 0.000 0.641 252 V HN 0.621 nan 8.190 nan 0.000 0.445 253 E N 0.900 120.994 120.200 -0.177 0.000 2.070 253 E HA -0.174 4.181 4.350 0.008 0.000 0.197 253 E C 2.203 178.493 176.600 -0.516 0.000 1.004 253 E CA 1.808 58.031 56.400 -0.295 0.000 0.805 253 E CB -0.923 28.639 29.700 -0.229 0.000 0.744 253 E HN 0.496 nan 8.360 nan 0.000 0.451 254 G N -0.161 108.384 108.800 -0.426 0.000 2.418 254 G HA2 -0.230 3.734 3.960 0.008 0.000 0.217 254 G HA3 -0.230 3.734 3.960 0.008 0.000 0.217 254 G C 1.759 176.596 174.900 -0.104 0.000 1.158 254 G CA 1.019 45.941 45.100 -0.296 0.000 0.771 254 G HN 0.264 nan 8.290 nan 0.000 0.545 255 V N 0.971 120.816 119.914 -0.115 0.000 2.332 255 V HA -0.167 3.958 4.120 0.008 0.000 0.248 255 V C 2.927 178.920 176.094 -0.168 0.000 1.055 255 V CA 1.621 63.782 62.300 -0.231 0.000 1.038 255 V CB -0.418 31.146 31.823 -0.432 0.000 0.651 255 V HN 0.353 nan 8.190 nan 0.000 0.450 256 L N -0.852 120.274 121.223 -0.160 0.000 2.056 256 L HA -0.136 4.209 4.340 0.008 0.000 0.207 256 L C 2.771 179.736 176.870 0.157 0.000 1.078 256 L CA 1.584 56.432 54.840 0.014 0.000 0.749 256 L CB -0.589 41.449 42.059 -0.035 0.000 0.901 256 L HN 0.212 nan 8.230 nan 0.000 0.433 257 R N -0.309 120.158 120.500 -0.054 0.000 2.092 257 R HA -0.164 4.180 4.340 0.008 0.000 0.231 257 R C 2.198 178.545 176.300 0.079 0.000 1.119 257 R CA 1.128 57.196 56.100 -0.052 0.000 0.970 257 R CB -0.407 29.714 30.300 -0.297 0.000 0.864 257 R HN 0.171 nan 8.270 nan 0.000 0.440 258 L N 0.554 121.841 121.223 0.107 0.000 2.056 258 L HA -0.100 4.244 4.340 0.008 0.000 0.207 258 L C 1.841 178.872 176.870 0.270 0.000 1.078 258 L CA 1.944 56.912 54.840 0.213 0.000 0.749 258 L CB -0.560 41.665 42.059 0.278 0.000 0.901 258 L HN 0.046 nan 8.230 nan 0.000 0.433 259 T N 0.353 115.081 114.554 0.290 0.000 2.867 259 T HA -0.159 4.196 4.350 0.008 0.000 0.268 259 T C 1.615 176.559 174.700 0.407 0.000 1.057 259 T CA 1.604 63.910 62.100 0.344 0.000 1.136 259 T CB -0.220 68.829 68.868 0.300 0.000 0.874 259 T HN 0.551 nan 8.240 nan 0.000 0.466 260 K N 2.050 122.725 120.400 0.459 0.000 2.418 260 K HA 0.128 4.452 4.320 0.008 0.000 0.195 260 K C 1.311 178.040 176.600 0.216 0.000 1.035 260 K CA 0.126 56.641 56.287 0.379 0.000 1.003 260 K CB -0.046 32.578 32.500 0.207 0.000 0.793 260 K HN 0.340 nan 8.250 nan 0.000 0.494 261 S N 2.001 117.822 115.700 0.202 0.000 2.606 261 S HA -0.023 4.452 4.470 0.008 0.000 0.257 261 S C 0.447 175.152 174.600 0.174 0.000 1.327 261 S CA -0.023 58.277 58.200 0.167 0.000 0.984 261 S CB 0.791 64.107 63.200 0.193 0.000 0.941 261 S HN 0.402 nan 8.310 nan 0.000 0.576 262 D N -0.976 119.523 120.400 0.165 0.000 2.342 262 D HA 0.139 4.784 4.640 0.008 0.000 0.221 262 D C -0.365 176.046 176.300 0.186 0.000 1.101 262 D CA -0.399 53.689 54.000 0.146 0.000 0.837 262 D CB -0.534 40.331 40.800 0.108 0.000 0.938 262 D HN 0.364 nan 8.370 nan 0.000 0.508 263 F N 1.468 121.464 119.950 0.076 0.000 2.411 263 F HA 0.383 4.915 4.527 0.007 0.000 0.355 263 F C 1.192 177.037 175.800 0.074 0.000 1.117 263 F CA -0.874 57.169 58.000 0.073 0.000 1.139 263 F CB 1.053 40.105 39.000 0.087 0.000 1.120 263 F HN -0.295 nan 8.300 nan 0.000 0.493 264 R N 2.321 122.506 120.500 -0.525 0.000 2.362 264 R HA 0.129 4.473 4.340 0.008 0.000 0.227 264 R C -0.145 175.930 176.300 -0.375 0.000 0.905 264 R CA 0.039 55.947 56.100 -0.320 0.000 1.067 264 R CB 0.281 30.439 30.300 -0.237 0.000 1.078 264 R HN 0.522 nan 8.270 nan 0.000 0.516 265 E N 0.602 120.388 120.200 -0.690 0.000 2.232 265 E HA 0.294 4.649 4.350 0.008 0.000 0.265 265 E C -2.507 174.107 176.600 0.024 0.000 1.001 265 E CA -2.841 53.364 56.400 -0.325 0.000 0.870 265 E CB 0.361 29.858 29.700 -0.338 0.000 1.175 265 E HN -0.191 nan 8.360 nan 0.000 0.407 266 P HA 0.048 nan 4.420 nan 0.000 0.268 266 P C -0.703 176.771 177.300 0.290 0.000 1.205 266 P CA 0.040 63.242 63.100 0.169 0.000 0.771 266 P CB 0.595 32.366 31.700 0.119 0.000 0.858 267 V N 3.985 124.075 119.914 0.294 0.000 2.709 267 V HA 0.338 4.463 4.120 0.008 0.000 0.308 267 V C -0.670 175.605 176.094 0.302 0.000 1.062 267 V CA -0.971 61.513 62.300 0.307 0.000 0.901 267 V CB 1.787 33.798 31.823 0.313 0.000 1.003 267 V HN 0.381 nan 8.190 nan 0.000 0.425 268 N N 5.972 124.854 118.700 0.305 0.000 2.454 268 N HA 0.202 4.946 4.740 0.008 0.000 0.260 268 N C -0.537 175.164 175.510 0.317 0.000 1.218 268 N CA 0.214 53.472 53.050 0.347 0.000 0.904 268 N CB 0.743 39.367 38.487 0.228 0.000 1.065 268 N HN 0.493 nan 8.380 nan 0.000 0.462 269 I N 2.011 122.836 120.570 0.425 0.000 2.428 269 I HA 0.400 4.575 4.170 0.008 0.000 0.279 269 I C 0.667 176.985 176.117 0.335 0.000 1.040 269 I CA -0.259 61.284 61.300 0.404 0.000 1.171 269 I CB 0.402 38.722 38.000 0.533 0.000 1.312 269 I HN 0.438 nan 8.210 nan 0.000 0.470 270 G N 2.970 111.853 108.800 0.139 0.000 2.702 270 G HA2 0.273 4.238 3.960 0.008 0.000 0.296 270 G HA3 0.273 4.238 3.960 0.008 0.000 0.296 270 G C -0.968 173.900 174.900 -0.053 0.000 1.463 270 G CA -0.492 44.629 45.100 0.035 0.000 0.890 270 G HN 0.339 nan 8.290 nan 0.000 0.534 271 S N -0.522 115.182 115.700 0.007 0.000 2.563 271 S HA 0.240 4.714 4.470 0.008 0.000 0.284 271 S C 0.880 175.430 174.600 -0.084 0.000 1.331 271 S CA 0.712 58.902 58.200 -0.015 0.000 1.047 271 S CB 0.663 63.907 63.200 0.073 0.000 0.859 271 S HN 0.729 nan 8.310 nan 0.000 0.514 272 D N 1.922 122.272 120.400 -0.083 0.000 2.462 272 D HA 0.103 4.748 4.640 0.008 0.000 0.221 272 D C 0.127 176.393 176.300 -0.057 0.000 1.173 272 D CA -0.227 53.719 54.000 -0.090 0.000 0.831 272 D CB -0.168 40.573 40.800 -0.098 0.000 1.001 272 D HN 0.641 nan 8.370 nan 0.000 0.499 273 E N 1.043 121.225 120.200 -0.031 0.000 2.001 273 E HA 0.159 4.514 4.350 0.008 0.000 0.279 273 E C -0.678 175.916 176.600 -0.010 0.000 1.045 273 E CA -0.457 55.937 56.400 -0.009 0.000 0.833 273 E CB 0.493 30.204 29.700 0.018 0.000 1.077 273 E HN 0.192 nan 8.360 nan 0.000 0.397 274 M N 5.852 125.439 119.600 -0.022 0.000 2.188 274 M HA 0.270 4.754 4.480 0.008 0.000 0.357 274 M C -0.976 175.327 176.300 0.004 0.000 1.204 274 M CA -0.659 54.623 55.300 -0.030 0.000 1.095 274 M CB 0.934 33.513 32.600 -0.036 0.000 1.604 274 M HN 0.383 nan 8.290 nan 0.000 0.464 275 V N 2.192 122.120 119.914 0.023 0.000 2.962 275 V HA 0.776 4.900 4.120 0.008 0.000 0.313 275 V C -0.223 175.924 176.094 0.088 0.000 1.099 275 V CA -0.798 61.545 62.300 0.071 0.000 0.971 275 V CB 1.456 33.354 31.823 0.125 0.000 1.028 275 V HN 0.931 nan 8.190 nan 0.000 0.430 276 S N 4.435 120.189 115.700 0.090 0.000 2.603 276 S HA 0.307 4.782 4.470 0.008 0.000 0.268 276 S C 1.094 175.803 174.600 0.180 0.000 1.317 276 S CA -0.581 57.688 58.200 0.116 0.000 1.012 276 S CB 0.980 64.234 63.200 0.091 0.000 0.926 276 S HN 0.750 nan 8.310 nan 0.000 0.539 277 M N 1.762 121.499 119.600 0.229 0.000 2.159 277 M HA -0.078 4.407 4.480 0.008 0.000 0.263 277 M C 1.610 178.114 176.300 0.340 0.000 1.063 277 M CA 1.311 56.820 55.300 0.348 0.000 1.110 277 M CB -2.020 30.844 32.600 0.439 0.000 1.374 277 M HN 0.682 nan 8.290 nan 0.000 0.411 278 N N 0.667 119.501 118.700 0.223 0.000 2.166 278 N HA -0.139 4.606 4.740 0.008 0.000 0.186 278 N C 1.645 177.191 175.510 0.060 0.000 1.019 278 N CA 1.121 54.252 53.050 0.135 0.000 0.856 278 N CB -0.253 38.309 38.487 0.125 0.000 0.993 278 N HN 0.528 nan 8.380 nan 0.000 0.426 279 E N 0.344 120.588 120.200 0.073 0.000 2.077 279 E HA -0.111 4.244 4.350 0.008 0.000 0.193 279 E C 1.918 178.529 176.600 0.019 0.000 0.989 279 E CA 0.637 57.054 56.400 0.029 0.000 0.800 279 E CB -0.057 29.667 29.700 0.040 0.000 0.746 279 E HN 0.224 nan 8.360 nan 0.000 0.452 280 M N 0.569 120.224 119.600 0.093 0.000 2.117 280 M HA -0.126 4.359 4.480 0.008 0.000 0.262 280 M C 2.286 178.633 176.300 0.077 0.000 1.065 280 M CA 1.404 56.749 55.300 0.074 0.000 1.114 280 M CB -0.340 32.300 32.600 0.067 0.000 1.361 280 M HN 0.129 nan 8.290 nan 0.000 0.408 281 A N -0.107 122.776 122.820 0.104 0.000 1.902 281 A HA -0.242 4.082 4.320 0.008 0.000 0.217 281 A C 1.950 179.325 177.584 -0.350 0.000 1.181 281 A CA 2.087 53.968 52.037 -0.260 0.000 0.623 281 A CB -0.853 17.755 19.000 -0.652 0.000 0.818 281 A HN 0.683 nan 8.150 nan 0.000 0.443 282 E N -0.575 119.480 120.200 -0.243 0.000 2.110 282 E HA -0.198 4.156 4.350 0.008 0.000 0.193 282 E C 2.020 178.441 176.600 -0.298 0.000 0.988 282 E CA 1.456 57.709 56.400 -0.245 0.000 0.804 282 E CB -0.222 29.382 29.700 -0.160 0.000 0.745 282 E HN 0.674 nan 8.360 nan 0.000 0.458 283 M N -0.171 119.261 119.600 -0.280 0.000 2.086 283 M HA -0.160 4.324 4.480 0.008 0.000 0.261 283 M C 2.307 178.140 176.300 -0.779 0.000 1.067 283 M CA 1.131 56.170 55.300 -0.436 0.000 1.116 283 M CB -0.079 32.363 32.600 -0.264 0.000 1.348 283 M HN 0.077 nan 8.290 nan 0.000 0.407 284 V N 0.767 120.410 119.914 -0.452 0.000 2.358 284 V HA -0.230 3.895 4.120 0.008 0.000 0.246 284 V C 2.237 178.101 176.094 -0.384 0.000 1.047 284 V CA 1.532 63.645 62.300 -0.312 0.000 1.035 284 V CB -0.605 31.274 31.823 0.094 0.000 0.658 284 V HN 0.461 nan 8.190 nan 0.000 0.452 285 L N 0.825 121.836 121.223 -0.353 0.000 2.275 285 L HA -0.116 4.229 4.340 0.008 0.000 0.215 285 L C 2.609 179.291 176.870 -0.312 0.000 1.119 285 L CA 1.502 56.178 54.840 -0.273 0.000 0.790 285 L CB -0.590 41.293 42.059 -0.292 0.000 0.919 285 L HN 0.552 nan 8.230 nan 0.000 0.443 286 S N -0.492 114.921 115.700 -0.478 0.000 2.453 286 S HA -0.111 4.364 4.470 0.008 0.000 0.231 286 S C 1.789 176.181 174.600 -0.346 0.000 1.005 286 S CA 0.493 58.450 58.200 -0.405 0.000 0.949 286 S CB -0.501 62.437 63.200 -0.437 0.000 0.774 286 S HN 0.270 nan 8.310 nan 0.000 0.510 287 F N 2.116 121.882 119.950 -0.306 0.000 2.171 287 F HA 0.157 4.689 4.527 0.009 0.000 0.300 287 F C 2.272 177.978 175.800 -0.157 0.000 1.090 287 F CA 0.815 58.613 58.000 -0.337 0.000 1.293 287 F CB -0.440 38.050 39.000 -0.850 0.000 1.013 287 F HN 0.349 nan 8.300 nan 0.000 0.486 288 E N -0.517 119.687 120.200 0.006 0.000 2.651 288 E HA 0.096 4.450 4.350 0.008 0.000 0.208 288 E C -0.329 176.296 176.600 0.042 0.000 0.997 288 E CA -0.052 56.408 56.400 0.101 0.000 1.020 288 E CB 0.019 29.828 29.700 0.180 0.000 1.052 288 E HN 0.311 nan 8.360 nan 0.000 0.465 289 E N 1.788 121.978 120.200 -0.017 0.000 2.360 289 E HA -0.194 4.160 4.350 0.008 0.000 0.238 289 E C -0.554 176.029 176.600 -0.028 0.000 1.186 289 E CA 0.501 56.879 56.400 -0.036 0.000 0.719 289 E CB -0.596 29.096 29.700 -0.013 0.000 1.236 289 E HN 0.134 nan 8.360 nan 0.000 0.386 290 K N 1.315 121.694 120.400 -0.035 0.000 2.270 290 K HA 0.196 4.521 4.320 0.008 0.000 0.276 290 K C 0.319 176.890 176.600 -0.049 0.000 1.023 290 K CA -0.001 56.275 56.287 -0.018 0.000 0.955 290 K CB 0.735 33.242 32.500 0.010 0.000 0.975 290 K HN -0.027 nan 8.250 nan 0.000 0.471 291 K N 3.910 124.290 120.400 -0.032 0.000 2.572 291 K HA 0.426 4.750 4.320 0.008 0.000 0.244 291 K C -0.379 176.205 176.600 -0.027 0.000 0.965 291 K CA -0.382 55.880 56.287 -0.042 0.000 0.943 291 K CB 0.980 33.461 32.500 -0.032 0.000 1.154 291 K HN 0.451 nan 8.250 nan 0.000 0.447 292 L N 3.463 124.663 121.223 -0.038 0.000 2.422 292 L HA 0.506 4.850 4.340 0.008 0.000 0.264 292 L C -2.230 174.626 176.870 -0.024 0.000 0.984 292 L CA -1.985 52.848 54.840 -0.012 0.000 0.819 292 L CB 2.583 44.661 42.059 0.031 0.000 1.330 292 L HN 0.341 nan 8.230 nan 0.000 0.410 293 P HA 0.278 nan 4.420 nan 0.000 0.277 293 P C -1.062 176.249 177.300 0.018 0.000 1.240 293 P CA -0.432 62.668 63.100 0.000 0.000 0.798 293 P CB 0.964 32.668 31.700 0.008 0.000 0.979 294 I N 2.286 122.851 120.570 -0.009 0.000 2.342 294 I HA 0.158 4.333 4.170 0.008 0.000 0.291 294 I C 0.849 176.922 176.117 -0.073 0.000 1.010 294 I CA -0.339 60.925 61.300 -0.060 0.000 1.308 294 I CB -0.555 37.331 38.000 -0.189 0.000 1.400 294 I HN 0.493 nan 8.210 nan 0.000 0.488 295 H N 6.573 125.534 119.070 -0.183 0.000 2.597 295 H HA 0.332 4.893 4.556 0.008 0.000 0.303 295 H C -0.844 174.365 175.328 -0.197 0.000 1.057 295 H CA -0.695 55.275 56.048 -0.130 0.000 1.261 295 H CB 0.453 30.184 29.762 -0.051 0.000 1.397 295 H HN 0.552 nan 8.280 nan 0.000 0.461 296 H N 5.805 124.818 119.070 -0.095 0.000 2.620 296 H HA 0.255 4.816 4.556 0.008 0.000 0.313 296 H C 0.275 175.464 175.328 -0.232 0.000 1.075 296 H CA -0.178 55.813 56.048 -0.096 0.000 1.397 296 H CB 0.763 30.535 29.762 0.016 0.000 1.446 296 H HN 0.551 nan 8.280 nan 0.000 0.493 297 I N 0.185 120.734 120.570 -0.035 0.000 3.074 297 I HA 0.612 4.786 4.170 0.008 0.000 0.310 297 I C -2.855 173.326 176.117 0.106 0.000 1.153 297 I CA -3.125 58.154 61.300 -0.035 0.000 0.993 297 I CB 2.528 40.475 38.000 -0.089 0.000 1.237 297 I HN 0.268 nan 8.210 nan 0.000 0.443 298 P HA 0.442 nan 4.420 nan 0.000 0.271 298 P C -0.276 176.962 177.300 -0.105 0.000 1.216 298 P CA 0.164 63.266 63.100 0.002 0.000 0.776 298 P CB 0.904 32.590 31.700 -0.024 0.000 0.881 299 G N 2.015 110.662 108.800 -0.255 0.000 2.495 299 G HA2 0.470 4.435 3.960 0.008 0.000 0.294 299 G HA3 0.470 4.435 3.960 0.008 0.000 0.294 299 G C -3.194 171.389 174.900 -0.529 0.000 1.397 299 G CA -0.907 43.686 45.100 -0.846 0.000 0.790 299 G HN 0.317 nan 8.290 nan 0.000 0.486 300 P HA 0.200 nan 4.420 nan 0.000 0.273 300 P C 0.196 177.463 177.300 -0.055 0.000 1.319 300 P CA 0.126 63.041 63.100 -0.307 0.000 0.885 300 P CB 1.711 33.210 31.700 -0.335 0.000 1.015 301 E N 3.207 123.423 120.200 0.026 0.000 2.216 301 E HA 0.020 4.375 4.350 0.008 0.000 0.192 301 E C 1.224 177.896 176.600 0.119 0.000 0.988 301 E CA 0.857 57.331 56.400 0.124 0.000 0.834 301 E CB -0.242 29.519 29.700 0.101 0.000 0.772 301 E HN 0.641 nan 8.360 nan 0.000 0.479 302 G N 0.560 109.407 108.800 0.078 0.000 2.566 302 G HA2 -0.353 3.611 3.960 0.008 0.000 0.280 302 G HA3 -0.353 3.611 3.960 0.008 0.000 0.280 302 G C 0.268 175.211 174.900 0.072 0.000 1.225 302 G CA 0.609 45.757 45.100 0.080 0.000 0.966 302 G HN 0.746 nan 8.290 nan 0.000 0.560 303 V N -1.232 118.723 119.914 0.069 0.000 3.003 303 V HA 0.718 4.843 4.120 0.008 0.000 0.305 303 V C 1.757 177.884 176.094 0.055 0.000 1.078 303 V CA 0.991 63.322 62.300 0.052 0.000 1.083 303 V CB 1.420 33.265 31.823 0.036 0.000 1.039 303 V HN 1.071 nan 8.190 nan 0.000 0.481 304 R N 1.992 122.519 120.500 0.045 0.000 2.090 304 R HA 0.298 4.643 4.340 0.008 0.000 0.228 304 R C 0.727 177.050 176.300 0.039 0.000 1.110 304 R CA 1.269 57.397 56.100 0.046 0.000 0.973 304 R CB -0.542 29.782 30.300 0.039 0.000 0.869 304 R HN 1.227 nan 8.270 nan 0.000 0.440 305 G N -0.856 107.959 108.800 0.025 0.000 2.703 305 G HA2 0.578 4.543 3.960 0.008 0.000 0.294 305 G HA3 0.578 4.543 3.960 0.008 0.000 0.294 305 G C -1.700 173.197 174.900 -0.006 0.000 1.451 305 G CA -0.806 44.300 45.100 0.010 0.000 0.869 305 G HN 0.267 nan 8.290 nan 0.000 0.516 306 R N -0.205 120.283 120.500 -0.020 0.000 2.690 306 R HA 0.692 5.037 4.340 0.008 0.000 0.269 306 R C -1.543 174.738 176.300 -0.033 0.000 1.037 306 R CA -1.146 54.939 56.100 -0.024 0.000 0.877 306 R CB 1.630 31.930 30.300 -0.001 0.000 1.255 306 R HN 0.613 nan 8.270 nan 0.000 0.467 307 N N -0.107 118.577 118.700 -0.027 0.000 2.708 307 N HA 0.213 4.957 4.740 0.008 0.000 0.257 307 N C -1.592 173.870 175.510 -0.081 0.000 1.373 307 N CA -0.634 52.387 53.050 -0.049 0.000 0.843 307 N CB 2.655 41.099 38.487 -0.071 0.000 1.503 307 N HN 0.572 nan 8.380 nan 0.000 0.504 308 S N 0.505 116.062 115.700 -0.238 0.000 2.545 308 S HA 0.071 4.546 4.470 0.008 0.000 0.275 308 S C -0.898 173.565 174.600 -0.228 0.000 1.299 308 S CA -0.379 57.542 58.200 -0.465 0.000 1.048 308 S CB 0.525 63.276 63.200 -0.749 0.000 0.938 308 S HN 0.497 nan 8.310 nan 0.000 0.496 309 D N 3.158 123.455 120.400 -0.171 0.000 2.373 309 D HA 0.223 4.868 4.640 0.008 0.000 0.227 309 D C -0.183 176.076 176.300 -0.070 0.000 1.091 309 D CA -0.374 53.566 54.000 -0.100 0.000 0.840 309 D CB 0.435 41.190 40.800 -0.075 0.000 1.060 309 D HN 0.479 nan 8.370 nan 0.000 0.502 310 N N 3.372 122.029 118.700 -0.072 0.000 2.313 310 N HA 0.013 4.757 4.740 0.008 0.000 0.207 310 N C 1.005 176.497 175.510 -0.030 0.000 1.141 310 N CA -0.197 52.823 53.050 -0.051 0.000 0.830 310 N CB 0.211 38.646 38.487 -0.087 0.000 1.008 310 N HN 0.443 nan 8.380 nan 0.000 0.481 311 N N 0.691 119.379 118.700 -0.021 0.000 2.084 311 N HA -0.127 4.618 4.740 0.008 0.000 0.190 311 N C 1.663 177.167 175.510 -0.010 0.000 1.030 311 N CA 0.726 53.768 53.050 -0.013 0.000 0.849 311 N CB -0.029 38.454 38.487 -0.007 0.000 1.012 311 N HN 0.223 nan 8.380 nan 0.000 0.423 312 L N 1.391 122.616 121.223 0.003 0.000 2.056 312 L HA 0.070 4.414 4.340 0.008 0.000 0.207 312 L C 2.126 178.963 176.870 -0.054 0.000 1.078 312 L CA 0.982 55.807 54.840 -0.024 0.000 0.749 312 L CB -0.429 41.643 42.059 0.021 0.000 0.901 312 L HN 0.096 nan 8.230 nan 0.000 0.433 313 I N -0.980 119.597 120.570 0.011 0.000 2.394 313 I HA -0.315 3.859 4.170 0.008 0.000 0.251 313 I C 2.252 178.400 176.117 0.052 0.000 1.136 313 I CA 1.266 62.599 61.300 0.055 0.000 1.425 313 I CB -0.053 38.039 38.000 0.153 0.000 1.079 313 I HN 0.297 nan 8.210 nan 0.000 0.425 314 K N 0.348 120.759 120.400 0.019 0.000 2.025 314 K HA -0.247 4.077 4.320 0.008 0.000 0.207 314 K C 2.021 178.622 176.600 0.001 0.000 1.049 314 K CA 1.695 57.990 56.287 0.013 0.000 0.933 314 K CB -0.243 32.248 32.500 -0.016 0.000 0.714 314 K HN 0.368 nan 8.250 nan 0.000 0.438 315 E N 0.947 121.131 120.200 -0.027 0.000 2.085 315 E HA -0.233 4.121 4.350 0.008 0.000 0.194 315 E C 1.543 178.105 176.600 -0.065 0.000 0.994 315 E CA 1.340 57.715 56.400 -0.042 0.000 0.801 315 E CB 0.296 29.963 29.700 -0.056 0.000 0.743 315 E HN 0.064 nan 8.360 nan 0.000 0.453 316 K N -0.308 120.019 120.400 -0.122 0.000 2.168 316 K HA 0.077 4.402 4.320 0.008 0.000 0.201 316 K C 2.102 178.672 176.600 -0.050 0.000 1.049 316 K CA 0.554 56.736 56.287 -0.174 0.000 0.974 316 K CB 0.175 32.381 32.500 -0.490 0.000 0.792 316 K HN 0.259 nan 8.250 nan 0.000 0.463 317 L N -0.435 120.797 121.223 0.015 0.000 2.638 317 L HA 0.249 4.594 4.340 0.008 0.000 0.232 317 L C 0.860 177.812 176.870 0.137 0.000 1.099 317 L CA 0.294 55.191 54.840 0.095 0.000 0.883 317 L CB -0.063 42.093 42.059 0.161 0.000 1.136 317 L HN 0.267 nan 8.230 nan 0.000 0.492 318 G N 0.397 109.265 108.800 0.113 0.000 2.249 318 G HA2 -0.307 3.657 3.960 0.008 0.000 0.273 318 G HA3 -0.307 3.657 3.960 0.008 0.000 0.273 318 G C -0.536 174.489 174.900 0.208 0.000 1.036 318 G CA 0.487 45.658 45.100 0.118 0.000 0.824 318 G HN 0.463 nan 8.290 nan 0.000 0.504 319 W N -0.713 120.593 121.300 0.010 0.000 3.372 319 W HA 0.682 5.348 4.660 0.009 0.000 0.315 319 W C -0.680 175.853 176.519 0.024 0.000 1.223 319 W CA -0.062 57.296 57.345 0.021 0.000 1.202 319 W CB 1.096 30.575 29.460 0.031 0.000 1.367 319 W HN 0.867 nan 8.180 nan 0.000 0.531 320 A N 4.897 127.169 122.820 -0.913 0.000 2.606 320 A HA 0.824 5.148 4.320 0.008 0.000 0.293 320 A C -3.010 173.663 177.584 -1.518 0.000 1.082 320 A CA -1.530 49.919 52.037 -0.979 0.000 0.685 320 A CB 1.415 20.185 19.000 -0.383 0.000 1.284 320 A HN 0.310 nan 8.150 nan 0.000 0.408 321 P HA 0.224 nan 4.420 nan 0.000 0.266 321 P C -0.219 176.898 177.300 -0.305 0.000 1.195 321 P CA 0.643 63.449 63.100 -0.490 0.000 0.768 321 P CB 0.488 32.106 31.700 -0.137 0.000 0.838 322 N N 1.002 119.611 118.700 -0.152 0.000 2.142 322 N HA 0.132 4.876 4.740 0.008 0.000 0.233 322 N C -0.338 175.173 175.510 0.002 0.000 1.335 322 N CA -0.187 52.814 53.050 -0.081 0.000 0.837 322 N CB -0.088 38.334 38.487 -0.109 0.000 1.238 322 N HN 0.289 nan 8.380 nan 0.000 0.501 323 M N 1.076 120.685 119.600 0.015 0.000 2.248 323 M HA 0.224 4.709 4.480 0.008 0.000 0.337 323 M C -0.015 176.238 176.300 -0.078 0.000 1.121 323 M CA -0.167 55.065 55.300 -0.114 0.000 1.155 323 M CB 0.581 32.971 32.600 -0.349 0.000 1.514 323 M HN -0.090 nan 8.290 nan 0.000 0.452 324 R N 3.259 123.696 120.500 -0.105 0.000 2.438 324 R HA 0.077 4.422 4.340 0.008 0.000 0.287 324 R C 0.796 177.078 176.300 -0.029 0.000 1.077 324 R CA -0.294 55.778 56.100 -0.047 0.000 1.034 324 R CB 0.649 30.924 30.300 -0.041 0.000 0.993 324 R HN 0.807 nan 8.270 nan 0.000 0.459 325 L N 4.425 125.671 121.223 0.039 0.000 2.042 325 L HA -0.207 4.138 4.340 0.008 0.000 0.210 325 L C 2.139 179.045 176.870 0.061 0.000 1.076 325 L CA 2.023 56.917 54.840 0.089 0.000 0.749 325 L CB -0.419 41.696 42.059 0.093 0.000 0.893 325 L HN 0.602 nan 8.230 nan 0.000 0.432 326 K N -1.067 119.364 120.400 0.051 0.000 2.147 326 K HA -0.180 4.145 4.320 0.008 0.000 0.205 326 K C 1.944 178.619 176.600 0.126 0.000 1.049 326 K CA 1.315 57.675 56.287 0.122 0.000 0.936 326 K CB 0.050 32.601 32.500 0.084 0.000 0.722 326 K HN 0.308 nan 8.250 nan 0.000 0.446 327 E N -0.394 119.796 120.200 -0.017 0.000 2.072 327 E HA -0.084 4.271 4.350 0.008 0.000 0.190 327 E C 1.993 178.433 176.600 -0.266 0.000 0.982 327 E CA 1.248 57.570 56.400 -0.131 0.000 0.803 327 E CB -0.485 29.092 29.700 -0.205 0.000 0.755 327 E HN 0.491 nan 8.360 nan 0.000 0.453 328 G N 0.991 109.608 108.800 -0.305 0.000 2.402 328 G HA2 -0.198 3.767 3.960 0.008 0.000 0.216 328 G HA3 -0.198 3.767 3.960 0.008 0.000 0.216 328 G C 1.732 176.693 174.900 0.102 0.000 1.162 328 G CA 0.422 45.251 45.100 -0.451 0.000 0.777 328 G HN 0.184 nan 8.290 nan 0.000 0.539 329 L N -0.271 121.056 121.223 0.173 0.000 2.083 329 L HA -0.036 4.309 4.340 0.008 0.000 0.209 329 L C 2.933 179.742 176.870 -0.101 0.000 1.083 329 L CA 1.164 56.095 54.840 0.152 0.000 0.752 329 L CB -0.330 41.850 42.059 0.202 0.000 0.899 329 L HN 0.205 nan 8.230 nan 0.000 0.433 330 R N 0.689 120.948 120.500 -0.402 0.000 2.091 330 R HA -0.188 4.157 4.340 0.008 0.000 0.238 330 R C 2.278 178.440 176.300 -0.230 0.000 1.136 330 R CA 1.615 57.169 56.100 -0.910 0.000 0.959 330 R CB -0.241 29.701 30.300 -0.597 0.000 0.856 330 R HN 0.272 nan 8.270 nan 0.000 0.437 331 I N -0.073 120.453 120.570 -0.074 0.000 2.179 331 I HA -0.274 3.900 4.170 0.008 0.000 0.242 331 I C 2.082 178.316 176.117 0.195 0.000 1.088 331 I CA 1.702 63.049 61.300 0.079 0.000 1.357 331 I CB -0.386 37.633 38.000 0.031 0.000 1.051 331 I HN 0.275 nan 8.210 nan 0.000 0.409 332 T N -0.168 114.515 114.554 0.214 0.000 2.708 332 T HA -0.248 4.107 4.350 0.008 0.000 0.266 332 T C 1.784 176.602 174.700 0.197 0.000 1.037 332 T CA 1.445 63.702 62.100 0.262 0.000 1.146 332 T CB -0.532 68.549 68.868 0.354 0.000 0.865 332 T HN 0.322 nan 8.240 nan 0.000 0.435 333 Y N 1.145 121.395 120.300 -0.084 0.000 2.114 333 Y HA -0.224 4.331 4.550 0.008 0.000 0.282 333 Y C 1.801 177.485 175.900 -0.361 0.000 1.165 333 Y CA 1.409 59.350 58.100 -0.266 0.000 1.148 333 Y CB -0.549 37.609 38.460 -0.503 0.000 0.972 333 Y HN 0.184 nan 8.280 nan 0.000 0.504 334 F N -2.100 117.941 119.950 0.151 0.000 2.325 334 F HA -0.098 4.434 4.527 0.007 0.000 0.299 334 F C 2.069 177.859 175.800 -0.017 0.000 1.090 334 F CA 1.115 59.151 58.000 0.059 0.000 1.392 334 F CB -1.002 38.036 39.000 0.063 0.000 1.053 334 F HN 0.247 nan 8.300 nan 0.000 0.521 335 W N 1.038 122.346 121.300 0.013 0.000 2.381 335 W HA -0.120 4.544 4.660 0.006 0.000 0.301 335 W C 2.010 178.389 176.519 -0.234 0.000 1.205 335 W CA 1.612 58.915 57.345 -0.069 0.000 1.285 335 W CB -0.398 29.026 29.460 -0.060 0.000 1.133 335 W HN -0.036 nan 8.180 nan 0.000 0.521 336 I N 0.963 121.326 120.570 -0.346 0.000 2.286 336 I HA -0.337 3.838 4.170 0.008 0.000 0.248 336 I C 2.556 178.166 176.117 -0.846 0.000 1.115 336 I CA 1.837 62.642 61.300 -0.826 0.000 1.392 336 I CB -0.687 36.976 38.000 -0.561 0.000 1.065 336 I HN -0.020 nan 8.210 nan 0.000 0.418 337 K N 1.300 121.350 120.400 -0.583 0.000 2.063 337 K HA -0.245 4.079 4.320 0.008 0.000 0.208 337 K C 1.928 178.318 176.600 -0.349 0.000 1.048 337 K CA 1.800 57.835 56.287 -0.420 0.000 0.928 337 K CB -0.043 32.310 32.500 -0.244 0.000 0.713 337 K HN 0.348 nan 8.250 nan 0.000 0.442 338 E N -0.152 119.835 120.200 -0.356 0.000 2.110 338 E HA -0.199 4.155 4.350 0.008 0.000 0.193 338 E C 2.221 178.572 176.600 -0.416 0.000 0.988 338 E CA 1.012 57.221 56.400 -0.319 0.000 0.804 338 E CB 0.059 29.581 29.700 -0.297 0.000 0.745 338 E HN 0.349 nan 8.360 nan 0.000 0.458 339 Q N 0.417 119.785 119.800 -0.721 0.000 2.079 339 Q HA -0.104 4.241 4.340 0.008 0.000 0.200 339 Q C 2.285 178.051 176.000 -0.389 0.000 0.974 339 Q CA 1.047 56.467 55.803 -0.639 0.000 0.840 339 Q CB -0.316 27.749 28.738 -1.121 0.000 0.898 339 Q HN 0.409 nan 8.270 nan 0.000 0.430 340 I N 0.951 121.206 120.570 -0.525 0.000 2.286 340 I HA -0.258 3.917 4.170 0.008 0.000 0.248 340 I C 2.098 178.187 176.117 -0.045 0.000 1.115 340 I CA 1.169 62.376 61.300 -0.155 0.000 1.392 340 I CB -0.232 37.660 38.000 -0.180 0.000 1.065 340 I HN 0.253 nan 8.210 nan 0.000 0.418 341 E N 0.886 121.017 120.200 -0.115 0.000 2.110 341 E HA -0.216 4.139 4.350 0.008 0.000 0.193 341 E C 2.137 178.718 176.600 -0.032 0.000 0.988 341 E CA 0.980 57.344 56.400 -0.061 0.000 0.804 341 E CB -0.020 29.638 29.700 -0.069 0.000 0.745 341 E HN 0.448 nan 8.360 nan 0.000 0.458 342 K N 0.672 121.047 120.400 -0.041 0.000 2.057 342 K HA -0.154 4.170 4.320 0.008 0.000 0.207 342 K C 2.059 178.686 176.600 0.046 0.000 1.049 342 K CA 0.980 57.268 56.287 0.001 0.000 0.931 342 K CB 0.025 32.526 32.500 0.001 0.000 0.714 342 K HN 0.057 nan 8.250 nan 0.000 0.440 343 E N 1.114 121.374 120.200 0.100 0.000 2.072 343 E HA -0.140 4.215 4.350 0.008 0.000 0.191 343 E C 1.870 178.514 176.600 0.073 0.000 0.985 343 E CA 1.117 57.605 56.400 0.148 0.000 0.801 343 E CB -0.012 29.886 29.700 0.331 0.000 0.750 343 E HN 0.257 nan 8.360 nan 0.000 0.452 344 K N 0.779 121.206 120.400 0.044 0.000 2.063 344 K HA -0.124 4.200 4.320 0.008 0.000 0.208 344 K C 2.140 178.739 176.600 -0.001 0.000 1.048 344 K CA 1.446 57.733 56.287 0.000 0.000 0.928 344 K CB -0.181 32.312 32.500 -0.011 0.000 0.713 344 K HN 0.062 nan 8.250 nan 0.000 0.442 345 A N 1.467 124.289 122.820 0.004 0.000 1.933 345 A HA -0.178 4.147 4.320 0.008 0.000 0.218 345 A C 1.784 179.371 177.584 0.005 0.000 1.175 345 A CA 1.440 53.478 52.037 0.002 0.000 0.628 345 A CB -0.255 18.746 19.000 0.002 0.000 0.814 345 A HN 0.183 nan 8.150 nan 0.000 0.444 346 K N -1.736 118.672 120.400 0.014 0.000 2.362 346 K HA 0.050 4.374 4.320 0.008 0.000 0.200 346 K C 1.142 177.746 176.600 0.005 0.000 1.046 346 K CA 0.640 56.935 56.287 0.014 0.000 0.952 346 K CB -0.169 32.347 32.500 0.027 0.000 0.753 346 K HN 0.731 nan 8.250 nan 0.000 0.466 347 G N 0.842 109.642 108.800 -0.001 0.000 2.163 347 G HA2 -0.212 3.753 3.960 0.008 0.000 0.213 347 G HA3 -0.212 3.753 3.960 0.008 0.000 0.213 347 G C -0.013 174.875 174.900 -0.021 0.000 0.991 347 G CA 0.012 45.104 45.100 -0.012 0.000 0.653 347 G HN 0.239 nan 8.290 nan 0.000 0.518 348 S N 0.477 116.168 115.700 -0.014 0.000 2.573 348 S HA 0.370 4.844 4.470 0.008 0.000 0.277 348 S C 0.158 174.695 174.600 -0.104 0.000 1.346 348 S CA 0.108 58.288 58.200 -0.033 0.000 1.034 348 S CB 1.397 64.611 63.200 0.023 0.000 0.879 348 S HN 0.370 nan 8.310 nan 0.000 0.528 349 D N 2.025 122.341 120.400 -0.140 0.000 2.453 349 D HA 0.131 4.776 4.640 0.008 0.000 0.223 349 D C 1.095 177.148 176.300 -0.413 0.000 1.183 349 D CA -0.535 53.348 54.000 -0.194 0.000 0.933 349 D CB 0.340 41.062 40.800 -0.130 0.000 1.038 349 D HN 0.300 nan 8.370 nan 0.000 0.513 350 V N 2.031 121.659 119.914 -0.477 0.000 2.970 350 V HA -0.115 4.010 4.120 0.008 0.000 0.260 350 V C 1.949 177.733 176.094 -0.517 0.000 1.100 350 V CA 1.484 63.275 62.300 -0.848 0.000 1.122 350 V CB -0.795 30.768 31.823 -0.433 0.000 0.721 350 V HN 0.482 nan 8.190 nan 0.000 0.483 351 S N 1.209 116.747 115.700 -0.270 0.000 2.419 351 S HA -0.152 4.323 4.470 0.008 0.000 0.235 351 S C 1.854 176.391 174.600 -0.106 0.000 1.019 351 S CA 1.937 60.053 58.200 -0.140 0.000 0.982 351 S CB -0.969 62.177 63.200 -0.090 0.000 0.789 351 S HN 0.644 nan 8.310 nan 0.000 0.490 352 L N -0.505 120.627 121.223 -0.152 0.000 2.362 352 L HA -0.006 4.339 4.340 0.008 0.000 0.219 352 L C 2.014 178.953 176.870 0.114 0.000 1.134 352 L CA 0.809 55.633 54.840 -0.027 0.000 0.807 352 L CB -0.675 41.372 42.059 -0.021 0.000 0.927 352 L HN 0.295 nan 8.230 nan 0.000 0.447 353 Y N 0.306 120.603 120.300 -0.005 0.000 2.574 353 Y HA -0.026 4.528 4.550 0.008 0.000 0.294 353 Y C 2.416 178.292 175.900 -0.040 0.000 1.142 353 Y CA 0.354 58.453 58.100 -0.000 0.000 1.314 353 Y CB -1.406 37.090 38.460 0.060 0.000 0.991 353 Y HN 0.096 nan 8.280 nan 0.000 0.555 354 G N -0.560 108.290 108.800 0.084 0.000 2.509 354 G HA2 -0.086 3.879 3.960 0.008 0.000 0.218 354 G HA3 -0.086 3.879 3.960 0.008 0.000 0.218 354 G C 0.486 175.336 174.900 -0.084 0.000 1.124 354 G CA 0.676 45.760 45.100 -0.027 0.000 0.776 354 G HN 0.382 nan 8.290 nan 0.000 0.547 355 S N -0.362 115.325 115.700 -0.021 0.000 2.473 355 S HA 0.673 5.148 4.470 0.008 0.000 0.307 355 S C -0.365 174.233 174.600 -0.002 0.000 1.094 355 S CA -0.614 57.573 58.200 -0.021 0.000 1.070 355 S CB 2.213 65.432 63.200 0.033 0.000 1.019 355 S HN -0.029 nan 8.310 nan 0.000 0.480 356 S N 2.668 118.343 115.700 -0.041 0.000 2.565 356 S HA 0.324 4.799 4.470 0.008 0.000 0.274 356 S C 0.130 174.860 174.600 0.216 0.000 1.309 356 S CA -0.759 57.446 58.200 0.008 0.000 1.043 356 S CB 0.398 63.456 63.200 -0.235 0.000 0.939 356 S HN 0.680 nan 8.310 nan 0.000 0.504 357 K N 1.354 121.867 120.400 0.189 0.000 2.098 357 K HA 0.491 4.816 4.320 0.008 0.000 0.261 357 K C -0.892 175.866 176.600 0.264 0.000 0.987 357 K CA -0.638 55.763 56.287 0.190 0.000 0.916 357 K CB 0.969 33.531 32.500 0.104 0.000 1.039 357 K HN 0.273 nan 8.250 nan 0.000 0.455 358 V N 2.722 122.737 119.914 0.168 0.000 2.427 358 V HA 0.140 4.264 4.120 0.008 0.000 0.286 358 V C -0.137 176.003 176.094 0.076 0.000 1.034 358 V CA -0.964 61.389 62.300 0.090 0.000 0.893 358 V CB 1.591 33.389 31.823 -0.040 0.000 0.982 358 V HN 0.453 nan 8.190 nan 0.000 0.452 359 V N 4.612 124.588 119.914 0.103 0.000 2.455 359 V HA 0.390 4.515 4.120 0.008 0.000 0.273 359 V C 1.147 177.271 176.094 0.050 0.000 1.045 359 V CA -0.012 62.361 62.300 0.121 0.000 0.976 359 V CB 0.960 32.951 31.823 0.280 0.000 0.993 359 V HN 1.001 nan 8.190 nan 0.000 0.475 360 G N 3.544 112.368 108.800 0.039 0.000 2.594 360 G HA2 0.280 4.245 3.960 0.008 0.000 0.243 360 G HA3 0.280 4.245 3.960 0.008 0.000 0.243 360 G C 0.221 175.116 174.900 -0.008 0.000 1.229 360 G CA -0.350 44.753 45.100 0.005 0.000 0.843 360 G HN 0.678 nan 8.290 nan 0.000 0.578 361 T N 1.873 116.408 114.554 -0.033 0.000 2.871 361 T HA 0.169 4.524 4.350 0.008 0.000 0.296 361 T C 0.401 175.095 174.700 -0.011 0.000 0.998 361 T CA 0.629 62.702 62.100 -0.045 0.000 1.162 361 T CB 0.329 69.174 68.868 -0.039 0.000 0.947 361 T HN 0.521 nan 8.240 nan 0.000 0.536 362 Q N 0.850 120.649 119.800 -0.001 0.000 2.297 362 Q HA 0.715 5.060 4.340 0.008 0.000 0.269 362 Q C -0.450 175.568 176.000 0.031 0.000 1.051 362 Q CA -1.102 54.723 55.803 0.036 0.000 0.869 362 Q CB 1.942 30.736 28.738 0.094 0.000 1.346 362 Q HN 0.755 nan 8.270 nan 0.000 0.457 363 A N 1.356 124.196 122.820 0.033 0.000 2.320 363 A HA 0.706 5.030 4.320 0.008 0.000 0.334 363 A C -2.403 175.210 177.584 0.048 0.000 1.147 363 A CA -1.614 50.435 52.037 0.019 0.000 0.820 363 A CB 0.120 19.115 19.000 -0.008 0.000 1.218 363 A HN 0.429 nan 8.150 nan 0.000 0.482 364 P HA 0.231 nan 4.420 nan 0.000 0.266 364 P C 0.041 177.388 177.300 0.078 0.000 1.195 364 P CA -0.061 63.093 63.100 0.089 0.000 0.768 364 P CB 0.342 32.027 31.700 -0.026 0.000 0.838 365 V N 0.710 120.720 119.914 0.160 0.000 2.953 365 V HA 0.219 4.344 4.120 0.008 0.000 0.304 365 V C 0.331 176.514 176.094 0.148 0.000 1.073 365 V CA -0.739 61.638 62.300 0.128 0.000 1.064 365 V CB 0.053 31.950 31.823 0.122 0.000 1.047 365 V HN 0.432 nan 8.190 nan 0.000 0.478 366 Q N 1.516 121.379 119.800 0.105 0.000 2.386 366 Q HA 0.297 4.641 4.340 0.008 0.000 0.282 366 Q C -0.385 175.712 176.000 0.163 0.000 1.050 366 Q CA -0.091 55.776 55.803 0.106 0.000 0.918 366 Q CB 0.566 29.346 28.738 0.070 0.000 1.266 366 Q HN 0.654 nan 8.270 nan 0.000 0.423 367 L N 1.075 122.394 121.223 0.159 0.000 2.490 367 L HA 0.048 4.392 4.340 0.008 0.000 0.274 367 L C 1.201 178.157 176.870 0.143 0.000 1.201 367 L CA 0.854 55.793 54.840 0.164 0.000 0.869 367 L CB -0.028 42.113 42.059 0.137 0.000 1.123 367 L HN 1.062 nan 8.230 nan 0.000 0.484 368 G N 1.875 110.772 108.800 0.162 0.000 2.130 368 G HA2 -0.223 3.742 3.960 0.008 0.000 0.216 368 G HA3 -0.223 3.742 3.960 0.008 0.000 0.216 368 G C 0.153 175.153 174.900 0.167 0.000 0.999 368 G CA -0.009 45.178 45.100 0.146 0.000 0.686 368 G HN 0.553 nan 8.290 nan 0.000 0.515 369 S N -0.572 115.273 115.700 0.241 0.000 2.632 369 S HA 0.816 5.290 4.470 0.008 0.000 0.271 369 S C 0.285 175.026 174.600 0.235 0.000 1.260 369 S CA -0.290 58.027 58.200 0.195 0.000 1.010 369 S CB 1.591 64.890 63.200 0.164 0.000 0.965 369 S HN 0.437 nan 8.310 nan 0.000 0.534 370 L N 1.694 122.950 121.223 0.055 0.000 2.388 370 L HA 0.553 4.898 4.340 0.008 0.000 0.264 370 L C 0.137 176.877 176.870 -0.217 0.000 0.998 370 L CA -0.594 54.261 54.840 0.026 0.000 0.817 370 L CB 1.911 44.017 42.059 0.079 0.000 1.338 370 L HN 0.542 nan 8.230 nan 0.000 0.414 371 R N 1.999 122.293 120.500 -0.344 0.000 3.135 371 R HA 0.341 4.685 4.340 0.008 0.000 0.343 371 R C 0.148 176.348 176.300 -0.167 0.000 1.227 371 R CA -0.171 55.691 56.100 -0.397 0.000 1.227 371 R CB 0.940 30.785 30.300 -0.758 0.000 1.436 371 R HN 0.638 nan 8.270 nan 0.000 0.595 372 A N 0.365 123.139 122.820 -0.077 0.000 2.507 372 A HA 0.343 4.667 4.320 0.008 0.000 0.270 372 A C 1.671 179.231 177.584 -0.039 0.000 1.318 372 A CA 0.163 52.188 52.037 -0.020 0.000 0.924 372 A CB 0.188 19.206 19.000 0.029 0.000 1.061 372 A HN 0.420 nan 8.150 nan 0.000 0.516 373 A N -0.188 122.595 122.820 -0.062 0.000 1.929 373 A HA 0.130 4.455 4.320 0.008 0.000 0.216 373 A C 0.728 178.280 177.584 -0.054 0.000 1.176 373 A CA 1.040 53.045 52.037 -0.054 0.000 0.628 373 A CB -0.069 18.896 19.000 -0.059 0.000 0.816 373 A HN 0.442 nan 8.150 nan 0.000 0.444 374 D N 0.000 120.363 120.400 -0.062 0.000 6.856 374 D HA 0.000 4.645 4.640 0.008 0.000 0.175 374 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 374 D CB 0.000 40.758 40.800 -0.071 0.000 0.688 374 D HN 0.000 nan 8.370 nan 0.000 0.683