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 2rbx_1_X DATA FIRST_RESID 3 DATA SEQUENCE TLVHVASVEK GRSYEDFQKV YNAIALKLRE DDEYDNYIGY GPVLVRLAWH DATA SEQUENCE ISGTWDKHDN TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI DATA SEQUENCE SSGDLFSLGG VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAG DATA SEQUENCE YVRTFFQRLN MNDREVVALM GAHALGKTHL KNSGYEGPGG AANNVFTNEF DATA SEQUENCE YLNLLNEDWK LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA DATA SEQUENCE NDQDKFFKDF SKAFEKLLED GITFPKDAPS PFIFKTLEEQ GL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.655 174.700 -0.075 0.000 1.109 3 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 3 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 4 L N 2.625 123.784 121.223 -0.108 0.000 2.406 4 L HA 0.790 5.621 4.340 0.818 0.000 0.270 4 L C -1.272 175.425 176.870 -0.290 0.000 0.982 4 L CA -0.794 53.932 54.840 -0.188 0.000 0.843 4 L CB 1.375 43.323 42.059 -0.185 0.000 1.225 4 L HN 0.003 nan 8.230 nan 0.000 0.412 5 V N 4.560 124.292 119.914 -0.304 0.000 2.495 5 V HA 0.499 5.110 4.120 0.818 0.000 0.298 5 V C -0.716 175.140 176.094 -0.395 0.000 1.031 5 V CA -0.656 61.466 62.300 -0.296 0.000 0.871 5 V CB 1.554 33.282 31.823 -0.157 0.000 0.988 5 V HN 0.594 nan 8.190 nan 0.000 0.432 6 H N 3.393 122.236 119.070 -0.378 0.000 2.718 6 H HA 0.444 5.488 4.556 0.814 0.000 0.295 6 H C -0.557 174.373 175.328 -0.663 0.000 1.051 6 H CA -0.450 55.122 56.048 -0.793 0.000 1.260 6 H CB 1.710 30.607 29.762 -1.441 0.000 1.403 6 H HN 0.384 nan 8.280 nan 0.000 0.488 7 V N 2.571 122.353 119.914 -0.219 0.000 2.432 7 V HA 0.318 4.929 4.120 0.818 0.000 0.275 7 V C 0.946 177.064 176.094 0.039 0.000 1.043 7 V CA -0.946 61.288 62.300 -0.110 0.000 0.925 7 V CB 0.973 32.776 31.823 -0.034 0.000 0.985 7 V HN 0.856 nan 8.190 nan 0.000 0.466 8 A N 4.154 126.915 122.820 -0.098 0.000 2.520 8 A HA 0.450 5.261 4.320 0.818 0.000 0.245 8 A C 0.502 178.116 177.584 0.050 0.000 1.072 8 A CA 0.283 52.300 52.037 -0.032 0.000 0.761 8 A CB 0.282 19.107 19.000 -0.292 0.000 1.004 8 A HN 0.870 nan 8.150 nan 0.000 0.499 9 S N 2.473 118.223 115.700 0.082 0.000 2.756 9 S HA 0.442 5.403 4.470 0.818 0.000 0.303 9 S C -0.512 174.154 174.600 0.110 0.000 1.135 9 S CA -0.602 57.652 58.200 0.090 0.000 1.066 9 S CB 0.581 63.838 63.200 0.094 0.000 1.008 9 S HN 0.746 nan 8.310 nan 0.000 0.482 10 V N 5.056 125.048 119.914 0.131 0.000 2.540 10 V HA 0.079 4.690 4.120 0.818 0.000 0.297 10 V C 0.518 176.742 176.094 0.217 0.000 1.024 10 V CA -0.056 62.362 62.300 0.198 0.000 1.105 10 V CB -0.042 31.901 31.823 0.202 0.000 0.938 10 V HN 0.841 nan 8.190 nan 0.000 0.482 11 E N 3.564 123.954 120.200 0.318 0.000 2.608 11 E HA -0.036 4.805 4.350 0.818 0.000 0.259 11 E C 0.342 177.032 176.600 0.150 0.000 0.951 11 E CA 0.298 56.868 56.400 0.282 0.000 0.945 11 E CB 0.159 30.143 29.700 0.473 0.000 0.916 11 E HN 0.519 nan 8.360 nan 0.000 0.477 12 K N 2.067 122.523 120.400 0.093 0.000 2.466 12 K HA -0.002 4.809 4.320 0.818 0.000 0.278 12 K C 0.917 177.501 176.600 -0.026 0.000 1.048 12 K CA 0.984 57.295 56.287 0.040 0.000 1.088 12 K CB -0.207 32.313 32.500 0.034 0.000 0.884 12 K HN 0.738 nan 8.250 nan 0.000 0.478 13 G N 3.534 112.329 108.800 -0.007 0.000 2.184 13 G HA2 -0.256 4.195 3.960 0.818 0.000 0.264 13 G HA3 -0.256 4.195 3.960 0.818 0.000 0.264 13 G C -0.055 174.796 174.900 -0.082 0.000 0.975 13 G CA 0.012 45.087 45.100 -0.042 0.000 0.642 13 G HN 0.584 nan 8.290 nan 0.000 0.536 14 R N 0.711 121.160 120.500 -0.085 0.000 2.531 14 R HA 0.690 5.521 4.340 0.818 0.000 0.273 14 R C 0.628 176.995 176.300 0.111 0.000 1.070 14 R CA 0.573 56.573 56.100 -0.166 0.000 1.112 14 R CB 1.340 31.412 30.300 -0.381 0.000 1.049 14 R HN 0.779 nan 8.270 nan 0.000 0.508 15 S N -0.004 115.741 115.700 0.076 0.000 2.794 15 S HA 0.155 5.116 4.470 0.818 0.000 0.299 15 S C 0.753 175.456 174.600 0.171 0.000 1.179 15 S CA -0.801 57.543 58.200 0.240 0.000 0.838 15 S CB 0.463 63.752 63.200 0.150 0.000 1.206 15 S HN 0.644 nan 8.310 nan 0.000 0.523 16 Y N 1.455 121.654 120.300 -0.169 0.000 2.102 16 Y HA -0.191 4.850 4.550 0.818 0.000 0.280 16 Y C 2.874 178.705 175.900 -0.115 0.000 1.178 16 Y CA 3.487 61.282 58.100 -0.509 0.000 1.146 16 Y CB -1.160 37.083 38.460 -0.362 0.000 0.968 16 Y HN 0.920 nan 8.280 nan 0.000 0.504 17 E N 0.354 120.531 120.200 -0.039 0.000 2.118 17 E HA -0.232 4.609 4.350 0.818 0.000 0.195 17 E C 1.785 178.284 176.600 -0.169 0.000 0.992 17 E CA 1.687 58.015 56.400 -0.119 0.000 0.804 17 E CB -0.958 28.735 29.700 -0.012 0.000 0.741 17 E HN 0.746 nan 8.360 nan 0.000 0.458 18 D N -0.693 119.587 120.400 -0.199 0.000 2.097 18 D HA -0.090 5.041 4.640 0.818 0.000 0.195 18 D C 1.821 177.961 176.300 -0.267 0.000 0.989 18 D CA 1.403 55.228 54.000 -0.292 0.000 0.827 18 D CB -0.255 40.144 40.800 -0.667 0.000 0.966 18 D HN 0.532 nan 8.370 nan 0.000 0.456 19 F N 0.884 120.809 119.950 -0.041 0.000 2.259 19 F HA -0.075 4.943 4.527 0.819 0.000 0.298 19 F C 2.645 178.110 175.800 -0.558 0.000 1.088 19 F CA 0.439 58.353 58.000 -0.142 0.000 1.358 19 F CB -0.433 38.676 39.000 0.182 0.000 1.040 19 F HN -0.142 nan 8.300 nan 0.000 0.505 20 Q N 1.162 120.756 119.800 -0.343 0.000 2.170 20 Q HA -0.170 4.660 4.340 0.818 0.000 0.203 20 Q C 1.877 177.693 176.000 -0.307 0.000 0.976 20 Q CA 1.702 57.239 55.803 -0.444 0.000 0.858 20 Q CB -0.198 28.285 28.738 -0.425 0.000 0.907 20 Q HN 0.291 nan 8.270 nan 0.000 0.433 21 K N -0.942 119.301 120.400 -0.261 0.000 2.057 21 K HA -0.090 4.721 4.320 0.818 0.000 0.207 21 K C 1.968 178.293 176.600 -0.457 0.000 1.049 21 K CA 1.439 57.603 56.287 -0.205 0.000 0.931 21 K CB -0.061 32.416 32.500 -0.038 0.000 0.714 21 K HN 0.076 nan 8.250 nan 0.000 0.440 22 V N 0.648 120.089 119.914 -0.788 0.000 2.295 22 V HA -0.275 4.336 4.120 0.818 0.000 0.246 22 V C 2.049 177.810 176.094 -0.556 0.000 1.049 22 V CA 1.716 63.408 62.300 -1.014 0.000 1.024 22 V CB -0.658 30.601 31.823 -0.941 0.000 0.648 22 V HN 0.265 nan 8.190 nan 0.000 0.447 23 Y N 1.831 121.733 120.300 -0.664 0.000 2.069 23 Y HA -0.332 4.709 4.550 0.818 0.000 0.278 23 Y C 2.383 178.085 175.900 -0.330 0.000 1.175 23 Y CA 2.305 60.062 58.100 -0.573 0.000 1.134 23 Y CB -0.722 37.248 38.460 -0.818 0.000 0.965 23 Y HN 0.350 nan 8.280 nan 0.000 0.498 24 N N -0.287 118.421 118.700 0.014 0.000 2.120 24 N HA -0.201 5.030 4.740 0.818 0.000 0.188 24 N C 1.976 177.458 175.510 -0.046 0.000 1.024 24 N CA 0.803 53.879 53.050 0.042 0.000 0.852 24 N CB -0.341 38.171 38.487 0.041 0.000 1.003 24 N HN 0.490 nan 8.380 nan 0.000 0.424 25 A N 1.363 124.139 122.820 -0.075 0.000 1.902 25 A HA -0.099 4.712 4.320 0.818 0.000 0.217 25 A C 2.121 179.651 177.584 -0.090 0.000 1.181 25 A CA 0.989 53.012 52.037 -0.023 0.000 0.623 25 A CB -0.576 18.512 19.000 0.145 0.000 0.818 25 A HN 0.176 nan 8.150 nan 0.000 0.443 26 I N -0.222 120.253 120.570 -0.158 0.000 2.179 26 I HA -0.281 4.380 4.170 0.818 0.000 0.242 26 I C 2.962 179.046 176.117 -0.055 0.000 1.088 26 I CA 1.128 62.372 61.300 -0.093 0.000 1.357 26 I CB -0.335 37.551 38.000 -0.191 0.000 1.051 26 I HN 0.349 nan 8.210 nan 0.000 0.409 27 A N 0.757 123.455 122.820 -0.203 0.000 1.933 27 A HA -0.133 4.678 4.320 0.818 0.000 0.218 27 A C 2.295 179.867 177.584 -0.019 0.000 1.175 27 A CA 1.355 53.300 52.037 -0.153 0.000 0.628 27 A CB -0.791 18.087 19.000 -0.204 0.000 0.814 27 A HN 0.375 nan 8.150 nan 0.000 0.444 28 L N -0.820 120.395 121.223 -0.013 0.000 2.093 28 L HA -0.154 4.677 4.340 0.818 0.000 0.208 28 L C 2.613 179.495 176.870 0.020 0.000 1.085 28 L CA 1.789 56.636 54.840 0.011 0.000 0.755 28 L CB -0.317 41.744 42.059 0.003 0.000 0.904 28 L HN 0.420 nan 8.230 nan 0.000 0.435 29 K N 0.460 120.860 120.400 -0.001 0.000 2.097 29 K HA -0.139 4.672 4.320 0.818 0.000 0.205 29 K C 2.165 178.891 176.600 0.211 0.000 1.050 29 K CA 0.960 57.231 56.287 -0.028 0.000 0.938 29 K CB 0.004 32.287 32.500 -0.361 0.000 0.718 29 K HN 0.219 nan 8.250 nan 0.000 0.442 30 L N 0.624 122.036 121.223 0.316 0.000 2.042 30 L HA -0.212 4.619 4.340 0.818 0.000 0.210 30 L C 2.820 179.798 176.870 0.180 0.000 1.076 30 L CA 1.423 56.417 54.840 0.256 0.000 0.749 30 L CB -0.382 41.732 42.059 0.091 0.000 0.893 30 L HN 0.264 nan 8.230 nan 0.000 0.432 31 R N -0.015 120.559 120.500 0.123 0.000 2.075 31 R HA -0.208 4.623 4.340 0.818 0.000 0.232 31 R C 2.195 178.562 176.300 0.112 0.000 1.126 31 R CA 1.608 57.770 56.100 0.103 0.000 0.963 31 R CB 0.031 30.375 30.300 0.074 0.000 0.858 31 R HN 0.213 nan 8.270 nan 0.000 0.435 32 E N 0.976 121.236 120.200 0.101 0.000 2.028 32 E HA -0.115 4.726 4.350 0.818 0.000 0.190 32 E C -0.081 176.588 176.600 0.115 0.000 0.984 32 E CA 1.398 57.848 56.400 0.083 0.000 0.800 32 E CB -0.015 29.707 29.700 0.037 0.000 0.758 32 E HN 0.194 nan 8.360 nan 0.000 0.448 33 D N 1.433 121.932 120.400 0.165 0.000 2.845 33 D HA 0.001 5.132 4.640 0.818 0.000 0.235 33 D C -0.117 176.344 176.300 0.267 0.000 1.158 33 D CA 0.186 54.325 54.000 0.231 0.000 0.990 33 D CB 0.091 41.081 40.800 0.316 0.000 1.094 33 D HN 0.353 nan 8.370 nan 0.000 0.486 34 D N -0.665 119.831 120.400 0.160 0.000 2.348 34 D HA -0.110 5.021 4.640 0.818 0.000 0.211 34 D C 0.952 177.219 176.300 -0.054 0.000 0.998 34 D CA 0.328 54.407 54.000 0.132 0.000 0.873 34 D CB 0.094 41.003 40.800 0.182 0.000 0.925 34 D HN 0.296 nan 8.370 nan 0.000 0.524 35 E N -0.636 119.426 120.200 -0.230 0.000 2.358 35 E HA -0.078 4.763 4.350 0.818 0.000 0.195 35 E C 0.069 176.362 176.600 -0.511 0.000 1.010 35 E CA -0.205 55.718 56.400 -0.795 0.000 0.856 35 E CB -0.205 29.168 29.700 -0.544 0.000 0.795 35 E HN 0.314 nan 8.360 nan 0.000 0.504 36 Y N 2.467 122.554 120.300 -0.355 0.000 2.811 36 Y HA -0.139 4.901 4.550 0.816 0.000 0.334 36 Y C 0.398 176.100 175.900 -0.330 0.000 1.247 36 Y CA 0.204 58.061 58.100 -0.405 0.000 1.526 36 Y CB 0.230 38.168 38.460 -0.870 0.000 1.284 36 Y HN -0.020 nan 8.280 nan 0.000 0.586 37 D N 5.145 124.945 120.400 -1.000 0.000 2.737 37 D HA -0.292 4.839 4.640 0.818 0.000 0.238 37 D C -0.418 175.699 176.300 -0.306 0.000 1.157 37 D CA 1.347 54.907 54.000 -0.733 0.000 0.694 37 D CB -1.337 38.917 40.800 -0.910 0.000 1.021 37 D HN 0.848 nan 8.370 nan 0.000 0.420 38 N N 0.440 119.016 118.700 -0.207 0.000 2.725 38 N HA -0.299 4.932 4.740 0.818 0.000 0.251 38 N C 0.079 175.674 175.510 0.141 0.000 1.031 38 N CA 1.377 54.425 53.050 -0.004 0.000 0.720 38 N CB -1.424 37.074 38.487 0.018 0.000 0.930 38 N HN 0.676 nan 8.380 nan 0.000 0.543 39 Y N -3.476 116.790 120.300 -0.056 0.000 4.729 39 Y HA -0.301 4.740 4.550 0.819 0.000 0.239 39 Y C 1.678 177.574 175.900 -0.006 0.000 1.043 39 Y CA 0.888 58.982 58.100 -0.011 0.000 2.045 39 Y CB -2.096 36.365 38.460 0.002 0.000 1.599 39 Y HN 0.391 nan 8.280 nan 0.000 0.655 40 I N -0.140 120.454 120.570 0.041 0.000 2.315 40 I HA -0.032 4.629 4.170 0.818 0.000 0.248 40 I C 1.809 177.962 176.117 0.060 0.000 1.117 40 I CA 1.407 62.729 61.300 0.037 0.000 1.404 40 I CB -0.531 37.465 38.000 -0.007 0.000 1.071 40 I HN 0.552 nan 8.210 nan 0.000 0.419 41 G N -0.389 108.437 108.800 0.045 0.000 2.796 41 G HA2 -0.303 4.148 3.960 0.818 0.000 0.571 41 G HA3 -0.303 4.148 3.960 0.818 0.000 0.571 41 G C -0.179 174.794 174.900 0.123 0.000 1.370 41 G CA -0.194 44.968 45.100 0.103 0.000 0.856 41 G HN 0.179 nan 8.290 nan 0.000 0.538 42 Y N 1.635 121.948 120.300 0.023 0.000 2.490 42 Y HA 0.240 5.280 4.550 0.816 0.000 0.281 42 Y C 2.730 178.480 175.900 -0.250 0.000 1.174 42 Y CA 1.352 59.307 58.100 -0.241 0.000 1.295 42 Y CB 0.092 38.107 38.460 -0.741 0.000 1.062 42 Y HN 0.783 nan 8.280 nan 0.000 0.522 43 G N 1.539 110.333 108.800 -0.010 0.000 2.514 43 G HA2 -0.243 4.208 3.960 0.818 0.000 0.217 43 G HA3 -0.243 4.208 3.960 0.818 0.000 0.217 43 G C -0.587 174.315 174.900 0.004 0.000 1.198 43 G CA 0.897 45.978 45.100 -0.031 0.000 0.780 43 G HN 0.266 nan 8.290 nan 0.000 0.565 44 P HA -0.062 nan 4.420 nan 0.000 0.215 44 P C 2.138 179.485 177.300 0.079 0.000 1.153 44 P CA 0.780 63.921 63.100 0.069 0.000 0.853 44 P CB -0.157 31.590 31.700 0.078 0.000 0.788 45 V N -0.657 119.307 119.914 0.084 0.000 2.490 45 V HA -0.192 4.419 4.120 0.818 0.000 0.250 45 V C 2.089 178.187 176.094 0.006 0.000 1.061 45 V CA 1.560 63.899 62.300 0.065 0.000 1.064 45 V CB -1.039 30.848 31.823 0.107 0.000 0.670 45 V HN 0.010 nan 8.190 nan 0.000 0.461 46 L N -0.984 120.217 121.223 -0.037 0.000 2.093 46 L HA -0.102 4.729 4.340 0.818 0.000 0.208 46 L C 2.452 179.358 176.870 0.060 0.000 1.085 46 L CA 1.176 55.983 54.840 -0.055 0.000 0.755 46 L CB -0.547 41.413 42.059 -0.165 0.000 0.904 46 L HN 0.227 nan 8.230 nan 0.000 0.435 47 V N -0.143 119.833 119.914 0.102 0.000 2.295 47 V HA -0.290 4.321 4.120 0.818 0.000 0.246 47 V C 2.644 178.924 176.094 0.311 0.000 1.049 47 V CA 1.816 64.250 62.300 0.224 0.000 1.024 47 V CB -0.650 31.257 31.823 0.139 0.000 0.648 47 V HN 0.442 nan 8.190 nan 0.000 0.447 48 R N -0.358 120.271 120.500 0.214 0.000 2.081 48 R HA -0.180 4.651 4.340 0.818 0.000 0.235 48 R C 2.289 178.630 176.300 0.068 0.000 1.131 48 R CA 1.711 57.945 56.100 0.222 0.000 0.960 48 R CB -0.354 29.987 30.300 0.067 0.000 0.856 48 R HN 0.444 nan 8.270 nan 0.000 0.436 49 L N 0.674 121.883 121.223 -0.024 0.000 2.012 49 L HA -0.107 4.724 4.340 0.818 0.000 0.210 49 L C 2.265 179.118 176.870 -0.028 0.000 1.073 49 L CA 2.251 56.996 54.840 -0.159 0.000 0.748 49 L CB -0.743 41.176 42.059 -0.234 0.000 0.891 49 L HN 0.229 nan 8.230 nan 0.000 0.431 50 A N -0.375 122.531 122.820 0.145 0.000 1.908 50 A HA -0.283 4.528 4.320 0.818 0.000 0.218 50 A C 2.278 180.037 177.584 0.293 0.000 1.181 50 A CA 1.860 54.031 52.037 0.223 0.000 0.627 50 A CB -1.451 17.730 19.000 0.301 0.000 0.818 50 A HN 0.842 nan 8.150 nan 0.000 0.445 51 W N -0.041 121.408 121.300 0.247 0.000 2.381 51 W HA -0.182 4.972 4.660 0.822 0.000 0.301 51 W C 1.810 178.522 176.519 0.321 0.000 1.205 51 W CA 1.625 59.152 57.345 0.303 0.000 1.285 51 W CB -0.684 29.025 29.460 0.416 0.000 1.133 51 W HN 0.576 nan 8.180 nan 0.000 0.521 52 H N 1.122 119.984 119.070 -0.347 0.000 2.423 52 H HA -0.154 4.932 4.556 0.882 0.000 0.297 52 H C 2.234 177.418 175.328 -0.240 0.000 1.075 52 H CA 1.839 57.567 56.048 -0.534 0.000 1.342 52 H CB 0.065 29.585 29.762 -0.402 0.000 1.395 52 H HN 0.297 nan 8.280 nan 0.000 0.530 53 I N -1.352 119.216 120.570 -0.002 0.000 2.676 53 I HA -0.061 4.600 4.170 0.818 0.000 0.259 53 I C 1.919 178.108 176.117 0.121 0.000 1.194 53 I CA 1.037 62.379 61.300 0.070 0.000 1.473 53 I CB 0.016 38.076 38.000 0.100 0.000 1.096 53 I HN -0.093 nan 8.210 nan 0.000 0.443 54 S N 1.150 116.921 115.700 0.118 0.000 2.439 54 S HA 0.194 5.155 4.470 0.818 0.000 0.224 54 S C 1.955 176.664 174.600 0.183 0.000 1.029 54 S CA 0.683 58.973 58.200 0.150 0.000 0.946 54 S CB -0.398 62.897 63.200 0.159 0.000 0.797 54 S HN 0.672 nan 8.310 nan 0.000 0.504 55 G N 1.880 110.717 108.800 0.061 0.000 2.848 55 G HA2 -0.071 4.380 3.960 0.818 0.000 0.208 55 G HA3 -0.071 4.380 3.960 0.818 0.000 0.208 55 G C 1.306 176.216 174.900 0.016 0.000 1.152 55 G CA 1.151 46.253 45.100 0.005 0.000 0.789 55 G HN 0.599 nan 8.290 nan 0.000 0.531 56 T N -3.550 111.033 114.554 0.049 0.000 3.118 56 T HA -0.024 4.817 4.350 0.818 0.000 0.260 56 T C 0.892 175.689 174.700 0.161 0.000 1.139 56 T CA -0.593 61.555 62.100 0.080 0.000 1.085 56 T CB -0.102 68.823 68.868 0.095 0.000 0.934 56 T HN 0.209 nan 8.240 nan 0.000 0.518 57 W N 2.942 124.256 121.300 0.023 0.000 2.193 57 W HA 0.401 5.542 4.660 0.802 0.000 0.338 57 W C -0.553 175.960 176.519 -0.011 0.000 1.310 57 W CA -0.471 56.891 57.345 0.029 0.000 1.243 57 W CB 0.364 29.852 29.460 0.047 0.000 1.165 57 W HN 0.016 nan 8.180 nan 0.000 0.566 58 D N 4.877 124.879 120.400 -0.662 0.000 2.505 58 D HA 0.079 5.210 4.640 0.818 0.000 0.250 58 D C 0.969 176.481 176.300 -1.313 0.000 1.164 58 D CA -0.418 53.136 54.000 -0.743 0.000 0.870 58 D CB 1.368 41.982 40.800 -0.309 0.000 1.160 58 D HN 0.589 nan 8.370 nan 0.000 0.549 59 K N 2.681 122.147 120.400 -1.556 0.000 2.280 59 K HA -0.176 4.635 4.320 0.818 0.000 0.202 59 K C 0.652 176.821 176.600 -0.719 0.000 1.047 59 K CA 1.208 56.642 56.287 -1.421 0.000 0.942 59 K CB -0.183 31.731 32.500 -0.977 0.000 0.739 59 K HN 0.422 nan 8.250 nan 0.000 0.457 60 H N 1.255 120.074 119.070 -0.419 0.000 2.428 60 H HA -0.050 4.988 4.556 0.804 0.000 0.296 60 H C 0.722 175.939 175.328 -0.186 0.000 1.062 60 H CA 1.576 57.482 56.048 -0.237 0.000 1.350 60 H CB 0.149 29.795 29.762 -0.193 0.000 1.403 60 H HN 0.675 nan 8.280 nan 0.000 0.533 61 D N -2.388 117.944 120.400 -0.113 0.000 2.516 61 D HA 0.013 5.144 4.640 0.818 0.000 0.241 61 D C 0.086 176.335 176.300 -0.086 0.000 1.246 61 D CA -0.196 53.757 54.000 -0.079 0.000 0.808 61 D CB -0.524 40.246 40.800 -0.050 0.000 1.147 61 D HN 0.076 nan 8.370 nan 0.000 0.527 62 N N 0.644 119.263 118.700 -0.135 0.000 2.714 62 N HA -0.186 5.045 4.740 0.818 0.000 0.250 62 N C -0.598 174.975 175.510 0.106 0.000 1.117 62 N CA 1.316 54.394 53.050 0.047 0.000 0.719 62 N CB -1.740 36.803 38.487 0.092 0.000 1.081 62 N HN 0.615 nan 8.380 nan 0.000 0.557 63 T N -3.308 111.257 114.554 0.018 0.000 2.849 63 T HA 0.634 5.475 4.350 0.818 0.000 0.284 63 T C 1.379 176.197 174.700 0.196 0.000 1.004 63 T CA 0.227 62.392 62.100 0.107 0.000 1.021 63 T CB 1.401 70.295 68.868 0.043 0.000 1.013 63 T HN 1.098 nan 8.240 nan 0.000 0.527 64 G N 0.263 109.202 108.800 0.232 0.000 2.575 64 G HA2 0.309 4.760 3.960 0.818 0.000 0.267 64 G HA3 0.309 4.760 3.960 0.818 0.000 0.267 64 G C 0.448 175.577 174.900 0.382 0.000 1.264 64 G CA 0.144 45.402 45.100 0.264 0.000 0.935 64 G HN 2.790 nan 8.290 nan 0.000 0.568 65 G N -2.991 106.023 108.800 0.356 0.000 2.746 65 G HA2 0.300 4.751 3.960 0.818 0.000 0.685 65 G HA3 0.300 4.751 3.960 0.818 0.000 0.685 65 G C 1.156 176.178 174.900 0.203 0.000 1.350 65 G CA 1.142 46.411 45.100 0.281 0.000 0.837 65 G HN 2.468 nan 8.290 nan 0.000 0.564 66 S N -1.018 114.763 115.700 0.135 0.000 2.453 66 S HA -0.101 4.860 4.470 0.818 0.000 0.231 66 S C 1.905 176.592 174.600 0.145 0.000 1.005 66 S CA 1.833 60.124 58.200 0.153 0.000 0.949 66 S CB -0.308 62.959 63.200 0.112 0.000 0.774 66 S HN 1.380 nan 8.310 nan 0.000 0.510 67 Y N 2.909 123.191 120.300 -0.030 0.000 2.081 67 Y HA -0.066 4.973 4.550 0.814 0.000 0.280 67 Y C 2.383 178.225 175.900 -0.096 0.000 1.163 67 Y CA 1.682 59.710 58.100 -0.120 0.000 1.135 67 Y CB -0.947 37.350 38.460 -0.273 0.000 0.970 67 Y HN 0.354 nan 8.280 nan 0.000 0.498 68 G N -1.510 107.324 108.800 0.056 0.000 2.813 68 G HA2 0.183 4.634 3.960 0.818 0.000 0.209 68 G HA3 0.183 4.634 3.960 0.818 0.000 0.209 68 G C 1.233 176.186 174.900 0.089 0.000 1.150 68 G CA 0.314 45.434 45.100 0.034 0.000 0.785 68 G HN 0.934 nan 8.290 nan 0.000 0.535 69 G N 0.422 109.303 108.800 0.135 0.000 2.249 69 G HA2 -0.313 4.138 3.960 0.818 0.000 0.273 69 G HA3 -0.313 4.138 3.960 0.818 0.000 0.273 69 G C 1.165 176.271 174.900 0.344 0.000 1.036 69 G CA 1.420 46.659 45.100 0.231 0.000 0.824 69 G HN 1.102 nan 8.290 nan 0.000 0.504 70 T N -3.444 111.325 114.554 0.359 0.000 3.072 70 T HA -0.053 4.788 4.350 0.818 0.000 0.266 70 T C 1.780 176.695 174.700 0.358 0.000 1.127 70 T CA 1.345 63.692 62.100 0.413 0.000 1.107 70 T CB -0.132 68.980 68.868 0.408 0.000 0.910 70 T HN 0.689 nan 8.240 nan 0.000 0.513 71 Y N 3.401 123.847 120.300 0.242 0.000 2.384 71 Y HA -0.164 4.872 4.550 0.810 0.000 0.289 71 Y C 2.455 178.411 175.900 0.093 0.000 1.152 71 Y CA 1.336 59.511 58.100 0.124 0.000 1.258 71 Y CB -0.297 38.118 38.460 -0.076 0.000 0.979 71 Y HN 0.302 nan 8.280 nan 0.000 0.549 72 R N -1.016 119.526 120.500 0.071 0.000 2.285 72 R HA -0.069 4.762 4.340 0.818 0.000 0.213 72 R C -0.482 175.526 176.300 -0.487 0.000 1.068 72 R CA 0.404 56.370 56.100 -0.222 0.000 1.004 72 R CB -0.758 29.473 30.300 -0.115 0.000 0.873 72 R HN 0.183 nan 8.270 nan 0.000 0.467 73 F N 2.636 122.541 119.950 -0.075 0.000 2.385 73 F HA 0.247 5.261 4.527 0.813 0.000 0.336 73 F C 1.543 177.271 175.800 -0.120 0.000 1.100 73 F CA -1.511 56.435 58.000 -0.089 0.000 1.116 73 F CB 1.662 40.656 39.000 -0.011 0.000 1.166 73 F HN -0.124 nan 8.300 nan 0.000 0.511 74 K N 1.516 121.968 120.400 0.087 0.000 2.103 74 K HA -0.240 4.571 4.320 0.818 0.000 0.207 74 K C 1.731 178.371 176.600 0.066 0.000 1.048 74 K CA 1.878 58.178 56.287 0.021 0.000 0.930 74 K CB -0.207 32.292 32.500 -0.002 0.000 0.716 74 K HN 0.621 nan 8.250 nan 0.000 0.444 75 K N 1.310 121.755 120.400 0.075 0.000 2.032 75 K HA -0.244 4.567 4.320 0.818 0.000 0.209 75 K C 2.255 178.892 176.600 0.063 0.000 1.048 75 K CA 2.066 58.389 56.287 0.059 0.000 0.927 75 K CB -0.024 32.506 32.500 0.049 0.000 0.712 75 K HN 0.415 nan 8.250 nan 0.000 0.441 76 E N -0.617 119.631 120.200 0.081 0.000 2.076 76 E HA -0.145 4.696 4.350 0.818 0.000 0.190 76 E C 1.881 178.466 176.600 -0.025 0.000 0.979 76 E CA 0.584 57.026 56.400 0.071 0.000 0.807 76 E CB -0.191 29.592 29.700 0.139 0.000 0.761 76 E HN 0.348 nan 8.360 nan 0.000 0.454 77 F N 1.808 121.527 119.950 -0.385 0.000 2.154 77 F HA -0.210 4.809 4.527 0.821 0.000 0.301 77 F C 1.630 177.282 175.800 -0.246 0.000 1.087 77 F CA 1.492 59.111 58.000 -0.636 0.000 1.274 77 F CB 0.120 38.717 39.000 -0.671 0.000 1.009 77 F HN 0.071 nan 8.300 nan 0.000 0.485 78 N N 0.269 118.982 118.700 0.022 0.000 2.322 78 N HA -0.050 5.181 4.740 0.818 0.000 0.194 78 N C -0.376 175.137 175.510 0.005 0.000 1.126 78 N CA 0.208 53.268 53.050 0.017 0.000 0.845 78 N CB -0.609 37.916 38.487 0.064 0.000 0.976 78 N HN 0.246 nan 8.380 nan 0.000 0.475 79 D N 1.731 122.136 120.400 0.008 0.000 2.520 79 D HA -0.014 5.117 4.640 0.818 0.000 0.243 79 D C -1.418 174.897 176.300 0.024 0.000 1.160 79 D CA -1.396 52.619 54.000 0.025 0.000 0.877 79 D CB 1.320 42.144 40.800 0.040 0.000 1.150 79 D HN 0.039 nan 8.370 nan 0.000 0.494 80 P HA -0.121 nan 4.420 nan 0.000 0.217 80 P C 1.186 178.519 177.300 0.055 0.000 1.148 80 P CA 0.982 64.102 63.100 0.033 0.000 0.828 80 P CB 0.219 31.939 31.700 0.033 0.000 0.783 81 S N -0.936 114.800 115.700 0.060 0.000 2.442 81 S HA -0.085 4.876 4.470 0.818 0.000 0.236 81 S C 1.343 176.052 174.600 0.182 0.000 1.007 81 S CA 0.991 59.247 58.200 0.093 0.000 0.965 81 S CB -0.730 62.474 63.200 0.007 0.000 0.773 81 S HN 0.246 nan 8.310 nan 0.000 0.504 82 N N 1.310 120.090 118.700 0.133 0.000 2.268 82 N HA 0.285 5.516 4.740 0.818 0.000 0.204 82 N C -0.002 175.522 175.510 0.022 0.000 1.124 82 N CA -0.016 53.117 53.050 0.139 0.000 0.838 82 N CB 0.121 38.706 38.487 0.163 0.000 0.994 82 N HN 0.299 nan 8.380 nan 0.000 0.489 83 A N -0.025 122.808 122.820 0.022 0.000 2.548 83 A HA 0.452 5.263 4.320 0.818 0.000 0.247 83 A C 1.467 179.039 177.584 -0.020 0.000 1.067 83 A CA 0.852 52.882 52.037 -0.012 0.000 0.757 83 A CB -0.328 18.681 19.000 0.014 0.000 0.996 83 A HN 0.438 nan 8.150 nan 0.000 0.504 84 G N 1.254 110.025 108.800 -0.050 0.000 2.284 84 G HA2 -0.247 4.203 3.960 0.818 0.000 0.216 84 G HA3 -0.247 4.203 3.960 0.818 0.000 0.216 84 G C 0.880 175.757 174.900 -0.037 0.000 1.009 84 G CA 0.282 45.351 45.100 -0.052 0.000 0.625 84 G HN 0.748 nan 8.290 nan 0.000 0.501 85 L N 0.848 122.030 121.223 -0.069 0.000 2.362 85 L HA -0.020 4.811 4.340 0.818 0.000 0.219 85 L C 2.891 179.753 176.870 -0.013 0.000 1.134 85 L CA 1.638 56.429 54.840 -0.082 0.000 0.807 85 L CB -0.371 41.587 42.059 -0.169 0.000 0.927 85 L HN 0.322 nan 8.230 nan 0.000 0.447 86 Q N 0.005 119.760 119.800 -0.074 0.000 2.197 86 Q HA -0.202 4.628 4.340 0.818 0.000 0.207 86 Q C 1.946 178.079 176.000 0.221 0.000 0.984 86 Q CA 1.427 57.244 55.803 0.024 0.000 0.869 86 Q CB -0.300 28.412 28.738 -0.043 0.000 0.906 86 Q HN 0.479 nan 8.270 nan 0.000 0.426 87 N N -0.286 118.505 118.700 0.151 0.000 2.166 87 N HA -0.110 5.121 4.740 0.818 0.000 0.186 87 N C 1.789 177.401 175.510 0.170 0.000 1.019 87 N CA 1.490 54.648 53.050 0.181 0.000 0.856 87 N CB -0.462 38.126 38.487 0.168 0.000 0.993 87 N HN 0.422 nan 8.380 nan 0.000 0.426 88 G N 0.252 109.121 108.800 0.115 0.000 2.402 88 G HA2 -0.215 4.236 3.960 0.818 0.000 0.216 88 G HA3 -0.215 4.236 3.960 0.818 0.000 0.216 88 G C 1.395 176.379 174.900 0.140 0.000 1.162 88 G CA 0.079 45.212 45.100 0.055 0.000 0.777 88 G HN 0.261 nan 8.290 nan 0.000 0.539 89 F N 1.566 121.572 119.950 0.092 0.000 2.134 89 F HA 0.019 5.037 4.527 0.818 0.000 0.299 89 F C 2.683 178.604 175.800 0.202 0.000 1.097 89 F CA 1.778 59.909 58.000 0.219 0.000 1.264 89 F CB -0.000 39.284 39.000 0.473 0.000 1.001 89 F HN 0.030 nan 8.300 nan 0.000 0.479 90 K N -0.686 119.894 120.400 0.300 0.000 2.097 90 K HA -0.206 4.605 4.320 0.818 0.000 0.206 90 K C 2.042 178.608 176.600 -0.057 0.000 1.049 90 K CA 1.715 58.080 56.287 0.130 0.000 0.933 90 K CB -0.641 31.973 32.500 0.191 0.000 0.717 90 K HN 0.341 nan 8.250 nan 0.000 0.442 91 F N 1.671 121.453 119.950 -0.279 0.000 2.126 91 F HA -0.170 4.849 4.527 0.820 0.000 0.299 91 F C 1.579 177.176 175.800 -0.339 0.000 1.096 91 F CA 1.408 59.110 58.000 -0.497 0.000 1.255 91 F CB -0.062 38.448 39.000 -0.816 0.000 0.997 91 F HN -0.106 nan 8.300 nan 0.000 0.479 92 L N -0.185 121.016 121.223 -0.036 0.000 2.478 92 L HA -0.064 4.767 4.340 0.818 0.000 0.223 92 L C 2.183 178.911 176.870 -0.237 0.000 1.140 92 L CA 0.535 55.310 54.840 -0.110 0.000 0.842 92 L CB -0.654 41.400 42.059 -0.008 0.000 0.953 92 L HN 0.177 nan 8.230 nan 0.000 0.452 93 E N 0.809 120.831 120.200 -0.296 0.000 2.049 93 E HA -0.221 4.620 4.350 0.818 0.000 0.198 93 E C -0.617 175.879 176.600 -0.174 0.000 1.007 93 E CA 1.624 57.874 56.400 -0.250 0.000 0.809 93 E CB -0.869 28.706 29.700 -0.207 0.000 0.749 93 E HN 0.435 nan 8.360 nan 0.000 0.450 94 P HA -0.126 nan 4.420 nan 0.000 0.220 94 P C 1.372 178.572 177.300 -0.166 0.000 1.148 94 P CA 1.032 64.017 63.100 -0.192 0.000 0.803 94 P CB -0.070 31.489 31.700 -0.235 0.000 0.782 95 I N -0.325 120.140 120.570 -0.174 0.000 2.179 95 I HA -0.214 4.447 4.170 0.818 0.000 0.242 95 I C 2.519 178.650 176.117 0.023 0.000 1.088 95 I CA 1.631 62.894 61.300 -0.062 0.000 1.357 95 I CB -2.072 35.853 38.000 -0.125 0.000 1.051 95 I HN 0.069 nan 8.210 nan 0.000 0.409 96 H N 1.866 120.842 119.070 -0.155 0.000 2.389 96 H HA -0.052 4.995 4.556 0.818 0.000 0.299 96 H C 2.125 177.347 175.328 -0.175 0.000 1.081 96 H CA 1.346 57.288 56.048 -0.177 0.000 1.345 96 H CB 0.164 29.808 29.762 -0.198 0.000 1.393 96 H HN 0.271 nan 8.280 nan 0.000 0.520 97 K N 0.196 120.561 120.400 -0.059 0.000 2.097 97 K HA -0.145 4.666 4.320 0.818 0.000 0.206 97 K C 2.144 178.634 176.600 -0.184 0.000 1.049 97 K CA 1.318 57.526 56.287 -0.132 0.000 0.933 97 K CB 0.050 32.472 32.500 -0.130 0.000 0.717 97 K HN 0.400 nan 8.250 nan 0.000 0.442 98 E N -0.099 119.949 120.200 -0.252 0.000 2.152 98 E HA -0.107 4.734 4.350 0.818 0.000 0.192 98 E C -0.287 175.863 176.600 -0.750 0.000 0.983 98 E CA 0.750 56.836 56.400 -0.523 0.000 0.818 98 E CB 0.258 29.549 29.700 -0.683 0.000 0.758 98 E HN 0.124 nan 8.360 nan 0.000 0.467 99 F N 0.523 120.342 119.950 -0.218 0.000 2.471 99 F HA 0.304 5.323 4.527 0.818 0.000 0.318 99 F C -1.931 173.533 175.800 -0.560 0.000 1.308 99 F CA -2.066 55.643 58.000 -0.486 0.000 1.162 99 F CB 1.605 40.168 39.000 -0.728 0.000 1.383 99 F HN -0.013 nan 8.300 nan 0.000 0.552 100 P HA -0.124 nan 4.420 nan 0.000 0.233 100 P C 1.364 178.646 177.300 -0.031 0.000 1.167 100 P CA 1.005 64.039 63.100 -0.111 0.000 0.770 100 P CB -0.071 31.579 31.700 -0.083 0.000 0.837 101 W N -0.388 120.973 121.300 0.102 0.000 2.584 101 W HA 0.180 5.331 4.660 0.819 0.000 0.264 101 W C 0.746 177.339 176.519 0.123 0.000 1.264 101 W CA -0.485 56.910 57.345 0.083 0.000 1.306 101 W CB -1.272 28.218 29.460 0.050 0.000 1.110 101 W HN -0.161 nan 8.180 nan 0.000 0.606 102 I N 3.908 124.292 120.570 -0.311 0.000 2.634 102 I HA 0.008 4.669 4.170 0.818 0.000 0.284 102 I C 1.157 177.305 176.117 0.052 0.000 1.124 102 I CA -0.008 61.198 61.300 -0.157 0.000 1.417 102 I CB 1.068 38.715 38.000 -0.589 0.000 1.396 102 I HN -0.105 nan 8.210 nan 0.000 0.571 103 S N 4.303 120.056 115.700 0.089 0.000 2.593 103 S HA 0.135 5.096 4.470 0.818 0.000 0.269 103 S C 0.982 175.486 174.600 -0.161 0.000 1.334 103 S CA -0.397 57.810 58.200 0.011 0.000 1.015 103 S CB 1.587 64.776 63.200 -0.019 0.000 0.912 103 S HN 0.729 nan 8.310 nan 0.000 0.541 104 S N 1.929 117.509 115.700 -0.199 0.000 2.368 104 S HA 0.004 4.965 4.470 0.818 0.000 0.225 104 S C 2.141 176.243 174.600 -0.830 0.000 1.030 104 S CA 1.256 59.108 58.200 -0.580 0.000 0.999 104 S CB -1.174 61.815 63.200 -0.352 0.000 0.844 104 S HN 0.955 nan 8.310 nan 0.000 0.459 105 G N 1.601 110.201 108.800 -0.334 0.000 2.422 105 G HA2 -0.224 4.227 3.960 0.818 0.000 0.218 105 G HA3 -0.224 4.227 3.960 0.818 0.000 0.218 105 G C 1.035 175.923 174.900 -0.020 0.000 1.146 105 G CA 1.043 46.078 45.100 -0.108 0.000 0.769 105 G HN 0.370 nan 8.290 nan 0.000 0.547 106 D N -0.043 120.362 120.400 0.007 0.000 2.117 106 D HA -0.086 5.045 4.640 0.818 0.000 0.197 106 D C 2.372 178.763 176.300 0.152 0.000 0.987 106 D CA 0.477 54.654 54.000 0.294 0.000 0.829 106 D CB -0.327 40.715 40.800 0.403 0.000 0.961 106 D HN 0.220 nan 8.370 nan 0.000 0.460 107 L N 0.073 121.179 121.223 -0.195 0.000 2.017 107 L HA -0.146 4.685 4.340 0.818 0.000 0.208 107 L C 1.951 178.748 176.870 -0.122 0.000 1.073 107 L CA 1.569 56.214 54.840 -0.325 0.000 0.745 107 L CB -0.694 40.968 42.059 -0.662 0.000 0.894 107 L HN -0.096 nan 8.230 nan 0.000 0.432 108 F N -0.111 119.825 119.950 -0.022 0.000 2.134 108 F HA -0.155 4.864 4.527 0.820 0.000 0.299 108 F C 2.899 178.721 175.800 0.037 0.000 1.097 108 F CA 1.153 59.155 58.000 0.004 0.000 1.264 108 F CB -1.876 37.145 39.000 0.036 0.000 1.001 108 F HN 0.320 nan 8.300 nan 0.000 0.479 109 S N 0.321 116.189 115.700 0.280 0.000 2.383 109 S HA -0.147 4.814 4.470 0.818 0.000 0.227 109 S C 1.999 176.700 174.600 0.168 0.000 1.026 109 S CA 0.928 59.293 58.200 0.275 0.000 0.981 109 S CB -1.061 62.372 63.200 0.388 0.000 0.818 109 S HN 0.267 nan 8.310 nan 0.000 0.472 110 L N 2.867 124.072 121.223 -0.030 0.000 2.131 110 L HA 0.199 5.030 4.340 0.818 0.000 0.210 110 L C 2.386 179.104 176.870 -0.254 0.000 1.092 110 L CA 1.695 56.241 54.840 -0.490 0.000 0.759 110 L CB -1.416 40.143 42.059 -0.834 0.000 0.903 110 L HN 0.394 nan 8.230 nan 0.000 0.435 111 G N -0.978 107.753 108.800 -0.116 0.000 2.440 111 G HA2 -0.240 4.211 3.960 0.818 0.000 0.218 111 G HA3 -0.240 4.211 3.960 0.818 0.000 0.218 111 G C 1.511 176.396 174.900 -0.025 0.000 1.154 111 G CA 0.624 45.675 45.100 -0.081 0.000 0.767 111 G HN 0.576 nan 8.290 nan 0.000 0.552 112 G N 0.293 109.155 108.800 0.103 0.000 2.402 112 G HA2 -0.111 4.340 3.960 0.818 0.000 0.216 112 G HA3 -0.111 4.340 3.960 0.818 0.000 0.216 112 G C 1.788 176.860 174.900 0.288 0.000 1.162 112 G CA 1.144 46.402 45.100 0.263 0.000 0.777 112 G HN 0.313 nan 8.290 nan 0.000 0.539 113 V N 1.143 121.215 119.914 0.263 0.000 2.287 113 V HA -0.204 4.407 4.120 0.818 0.000 0.248 113 V C 3.182 179.349 176.094 0.122 0.000 1.053 113 V CA 2.420 64.874 62.300 0.255 0.000 1.027 113 V CB -0.979 30.979 31.823 0.225 0.000 0.646 113 V HN 0.396 nan 8.190 nan 0.000 0.447 114 T N 0.329 114.848 114.554 -0.058 0.000 2.746 114 T HA -0.160 4.681 4.350 0.818 0.000 0.267 114 T C 2.067 176.640 174.700 -0.212 0.000 1.039 114 T CA 1.618 63.513 62.100 -0.342 0.000 1.142 114 T CB -0.462 67.982 68.868 -0.706 0.000 0.866 114 T HN 0.576 nan 8.240 nan 0.000 0.444 115 A N 1.097 123.837 122.820 -0.134 0.000 1.877 115 A HA -0.065 4.746 4.320 0.818 0.000 0.216 115 A C 2.611 180.154 177.584 -0.068 0.000 1.186 115 A CA 1.509 53.489 52.037 -0.094 0.000 0.620 115 A CB -1.139 17.820 19.000 -0.068 0.000 0.822 115 A HN 0.337 nan 8.150 nan 0.000 0.443 116 V N 0.154 120.016 119.914 -0.087 0.000 2.287 116 V HA -0.352 4.259 4.120 0.818 0.000 0.248 116 V C 2.700 178.659 176.094 -0.225 0.000 1.053 116 V CA 2.395 64.544 62.300 -0.251 0.000 1.027 116 V CB -0.973 30.596 31.823 -0.423 0.000 0.646 116 V HN 0.650 nan 8.190 nan 0.000 0.447 117 Q N -0.791 118.961 119.800 -0.080 0.000 2.079 117 Q HA -0.183 4.648 4.340 0.818 0.000 0.200 117 Q C 2.315 178.346 176.000 0.052 0.000 0.974 117 Q CA 1.240 57.050 55.803 0.011 0.000 0.840 117 Q CB -0.186 28.673 28.738 0.201 0.000 0.898 117 Q HN 0.608 nan 8.270 nan 0.000 0.430 118 E N 0.481 120.705 120.200 0.039 0.000 2.204 118 E HA -0.074 4.767 4.350 0.818 0.000 0.194 118 E C 1.510 178.137 176.600 0.046 0.000 0.989 118 E CA 0.808 57.235 56.400 0.044 0.000 0.824 118 E CB -0.020 29.669 29.700 -0.017 0.000 0.756 118 E HN 0.443 nan 8.360 nan 0.000 0.477 119 M N 0.235 119.854 119.600 0.032 0.000 2.639 119 M HA -0.005 4.966 4.480 0.818 0.000 0.220 119 M C -0.225 176.141 176.300 0.111 0.000 1.155 119 M CA 0.434 55.777 55.300 0.073 0.000 1.003 119 M CB -0.099 32.555 32.600 0.089 0.000 1.725 119 M HN -0.020 nan 8.290 nan 0.000 0.489 120 Q N -1.452 118.401 119.800 0.088 0.000 2.493 120 Q HA -0.132 4.699 4.340 0.818 0.000 0.260 120 Q C 0.495 176.594 176.000 0.164 0.000 0.905 120 Q CA 0.249 56.135 55.803 0.138 0.000 1.140 120 Q CB -2.326 26.516 28.738 0.173 0.000 1.435 120 Q HN 0.741 nan 8.270 nan 0.000 0.581 121 G N 1.198 109.935 108.800 -0.106 0.000 2.553 121 G HA2 0.478 4.929 3.960 0.818 0.000 0.278 121 G HA3 0.478 4.929 3.960 0.818 0.000 0.278 121 G C -2.131 172.388 174.900 -0.635 0.000 1.349 121 G CA -0.707 43.976 45.100 -0.695 0.000 1.037 121 G HN 0.050 nan 8.290 nan 0.000 0.508 122 P HA 0.171 nan 4.420 nan 0.000 0.272 122 P C -0.558 176.606 177.300 -0.227 0.000 1.230 122 P CA -0.446 62.383 63.100 -0.451 0.000 0.788 122 P CB 0.729 32.124 31.700 -0.509 0.000 0.949 123 K N 1.697 122.063 120.400 -0.056 0.000 2.448 123 K HA 0.195 5.006 4.320 0.818 0.000 0.278 123 K C 0.187 176.790 176.600 0.005 0.000 1.009 123 K CA 0.118 56.405 56.287 -0.000 0.000 0.995 123 K CB 0.022 32.535 32.500 0.022 0.000 0.917 123 K HN 0.411 nan 8.250 nan 0.000 0.481 124 I N 5.585 126.198 120.570 0.072 0.000 2.390 124 I HA 0.231 4.891 4.170 0.818 0.000 0.283 124 I C -2.279 173.925 176.117 0.145 0.000 1.016 124 I CA -2.857 58.516 61.300 0.122 0.000 1.151 124 I CB 1.049 39.196 38.000 0.245 0.000 1.293 124 I HN 0.130 nan 8.210 nan 0.000 0.458 125 P HA 0.042 nan 4.420 nan 0.000 0.268 125 P C -1.037 176.335 177.300 0.119 0.000 1.205 125 P CA 0.207 63.327 63.100 0.034 0.000 0.771 125 P CB 0.565 32.227 31.700 -0.063 0.000 0.858 126 W N 3.908 125.146 121.300 -0.104 0.000 3.129 126 W HA 0.462 5.610 4.660 0.814 0.000 0.333 126 W C -1.126 175.285 176.519 -0.181 0.000 1.141 126 W CA -0.613 56.705 57.345 -0.045 0.000 1.224 126 W CB 1.695 31.276 29.460 0.201 0.000 1.393 126 W HN 0.208 nan 8.180 nan 0.000 0.499 127 R N 4.373 124.259 120.500 -1.024 0.000 2.562 127 R HA 0.597 5.428 4.340 0.818 0.000 0.298 127 R C -0.049 175.325 176.300 -1.543 0.000 0.961 127 R CA -0.746 54.685 56.100 -1.115 0.000 0.881 127 R CB 1.271 30.984 30.300 -0.979 0.000 1.159 127 R HN 0.666 nan 8.270 nan 0.000 0.450 128 C N -0.559 118.045 119.300 -1.160 0.000 2.396 128 C HA 0.883 5.834 4.460 0.818 0.000 0.359 128 C C 1.376 176.219 174.990 -0.245 0.000 1.307 128 C CA 0.551 59.075 59.018 -0.825 0.000 2.392 128 C CB 0.469 27.843 27.740 -0.610 0.000 2.245 128 C HN 1.052 nan 8.230 nan 0.000 0.615 129 G N 0.428 109.191 108.800 -0.062 0.000 2.192 129 G HA2 -0.121 4.330 3.960 0.818 0.000 0.193 129 G HA3 -0.121 4.330 3.960 0.818 0.000 0.193 129 G C 0.035 174.887 174.900 -0.080 0.000 0.999 129 G CA -0.206 44.899 45.100 0.009 0.000 0.659 129 G HN 0.979 nan 8.290 nan 0.000 0.503 130 R N -0.099 120.305 120.500 -0.160 0.000 2.640 130 R HA 0.434 5.265 4.340 0.818 0.000 0.270 130 R C -0.113 175.860 176.300 -0.544 0.000 1.024 130 R CA 0.318 56.146 56.100 -0.453 0.000 1.085 130 R CB 1.007 31.145 30.300 -0.270 0.000 0.963 130 R HN 0.103 nan 8.270 nan 0.000 0.426 131 V N 2.988 122.255 119.914 -1.077 0.000 2.531 131 V HA 0.088 4.699 4.120 0.818 0.000 0.301 131 V C -0.559 175.284 176.094 -0.418 0.000 1.034 131 V CA -1.022 60.960 62.300 -0.530 0.000 0.865 131 V CB 1.915 33.565 31.823 -0.288 0.000 0.995 131 V HN 0.685 nan 8.190 nan 0.000 0.424 132 D N 3.251 123.555 120.400 -0.160 0.000 2.493 132 D HA 0.281 5.412 4.640 0.818 0.000 0.240 132 D C 0.574 176.899 176.300 0.041 0.000 1.142 132 D CA 0.541 54.517 54.000 -0.040 0.000 0.872 132 D CB 1.024 41.836 40.800 0.019 0.000 1.173 132 D HN 0.789 nan 8.370 nan 0.000 0.467 133 T N -0.803 113.825 114.554 0.123 0.000 2.942 133 T HA 0.685 5.526 4.350 0.818 0.000 0.289 133 T C -2.666 172.188 174.700 0.257 0.000 1.044 133 T CA -2.151 60.055 62.100 0.176 0.000 1.023 133 T CB 1.810 70.786 68.868 0.180 0.000 1.123 133 T HN -0.060 nan 8.240 nan 0.000 0.512 134 P HA 0.248 nan 4.420 nan 0.000 0.273 134 P C 0.804 177.977 177.300 -0.210 0.000 1.250 134 P CA -0.426 62.710 63.100 0.060 0.000 0.793 134 P CB 0.473 32.179 31.700 0.010 0.000 1.011 135 E N 0.913 120.674 120.200 -0.733 0.000 2.130 135 E HA -0.271 4.570 4.350 0.818 0.000 0.196 135 E C 1.088 177.379 176.600 -0.516 0.000 0.998 135 E CA 1.583 57.187 56.400 -1.326 0.000 0.806 135 E CB -0.223 28.769 29.700 -1.181 0.000 0.738 135 E HN 0.497 nan 8.360 nan 0.000 0.459 136 D N -0.575 119.665 120.400 -0.267 0.000 2.371 136 D HA -0.129 5.002 4.640 0.818 0.000 0.221 136 D C 1.593 177.861 176.300 -0.052 0.000 0.986 136 D CA 1.402 55.326 54.000 -0.127 0.000 0.899 136 D CB -0.545 40.208 40.800 -0.078 0.000 0.902 136 D HN 0.248 nan 8.370 nan 0.000 0.530 137 T N -3.732 110.806 114.554 -0.026 0.000 3.107 137 T HA 0.062 4.903 4.350 0.818 0.000 0.249 137 T C 0.696 175.455 174.700 0.098 0.000 1.096 137 T CA -0.331 61.809 62.100 0.067 0.000 1.012 137 T CB -0.727 68.220 68.868 0.132 0.000 0.977 137 T HN -0.078 nan 8.240 nan 0.000 0.527 138 T N 5.806 120.397 114.554 0.061 0.000 2.853 138 T HA 0.275 5.116 4.350 0.818 0.000 0.298 138 T C -2.348 172.408 174.700 0.094 0.000 0.978 138 T CA -0.845 61.329 62.100 0.123 0.000 1.152 138 T CB 0.777 69.714 68.868 0.116 0.000 0.914 138 T HN 0.324 nan 8.240 nan 0.000 0.539 139 P HA 0.203 nan 4.420 nan 0.000 0.271 139 P C -0.363 176.977 177.300 0.067 0.000 1.218 139 P CA -0.533 62.619 63.100 0.086 0.000 0.780 139 P CB 0.663 32.422 31.700 0.099 0.000 0.901 140 D N 1.287 121.714 120.400 0.045 0.000 2.400 140 D HA 0.049 5.179 4.640 0.818 0.000 0.238 140 D C 0.587 176.911 176.300 0.040 0.000 1.157 140 D CA 0.374 54.396 54.000 0.037 0.000 0.889 140 D CB 0.042 40.857 40.800 0.025 0.000 1.199 140 D HN 0.340 nan 8.370 nan 0.000 0.436 141 N N -0.238 118.483 118.700 0.036 0.000 2.344 141 N HA 0.259 5.490 4.740 0.818 0.000 0.236 141 N C 1.066 176.596 175.510 0.034 0.000 1.279 141 N CA 0.433 53.503 53.050 0.034 0.000 0.882 141 N CB 0.501 39.007 38.487 0.031 0.000 1.110 141 N HN 0.576 nan 8.380 nan 0.000 0.436 142 G N 0.243 109.064 108.800 0.035 0.000 2.184 142 G HA2 -0.237 4.213 3.960 0.818 0.000 0.206 142 G HA3 -0.237 4.213 3.960 0.818 0.000 0.206 142 G C 0.737 175.684 174.900 0.078 0.000 0.995 142 G CA -0.314 44.817 45.100 0.053 0.000 0.651 142 G HN 0.582 nan 8.290 nan 0.000 0.511 143 R N -0.573 119.964 120.500 0.062 0.000 2.280 143 R HA 0.383 5.214 4.340 0.818 0.000 0.195 143 R C 0.991 177.397 176.300 0.177 0.000 0.935 143 R CA 0.067 56.224 56.100 0.095 0.000 1.033 143 R CB 0.185 30.509 30.300 0.042 0.000 0.964 143 R HN 0.394 nan 8.270 nan 0.000 0.489 144 L N 2.213 123.460 121.223 0.040 0.000 2.399 144 L HA 0.344 5.175 4.340 0.818 0.000 0.265 144 L C -1.971 174.829 176.870 -0.117 0.000 1.089 144 L CA -2.237 52.543 54.840 -0.100 0.000 0.802 144 L CB 0.597 42.390 42.059 -0.444 0.000 1.180 144 L HN -0.132 nan 8.230 nan 0.000 0.454 145 P HA 0.157 nan 4.420 nan 0.000 0.278 145 P C -1.402 175.855 177.300 -0.071 0.000 1.238 145 P CA -0.558 62.224 63.100 -0.530 0.000 0.794 145 P CB 0.867 31.942 31.700 -1.042 0.000 0.955 146 D N 0.771 121.197 120.400 0.044 0.000 2.339 146 D HA 0.266 5.397 4.640 0.818 0.000 0.245 146 D C 0.940 177.225 176.300 -0.025 0.000 1.115 146 D CA -0.258 53.725 54.000 -0.027 0.000 0.917 146 D CB 1.048 41.733 40.800 -0.191 0.000 1.192 146 D HN 0.355 nan 8.370 nan 0.000 0.428 147 A N 1.204 124.030 122.820 0.011 0.000 2.303 147 A HA -0.034 4.777 4.320 0.818 0.000 0.217 147 A C 1.030 178.594 177.584 -0.032 0.000 1.205 147 A CA 0.015 52.031 52.037 -0.035 0.000 0.875 147 A CB 0.092 18.973 19.000 -0.199 0.000 0.910 147 A HN 0.498 nan 8.150 nan 0.000 0.501 148 D N -0.316 120.092 120.400 0.014 0.000 2.328 148 D HA 0.049 5.180 4.640 0.818 0.000 0.226 148 D C 0.350 176.646 176.300 -0.007 0.000 1.066 148 D CA 0.229 54.264 54.000 0.058 0.000 0.861 148 D CB 0.171 41.027 40.800 0.094 0.000 0.912 148 D HN 0.092 nan 8.370 nan 0.000 0.521 149 K N 0.688 121.042 120.400 -0.077 0.000 2.393 149 K HA 0.316 5.127 4.320 0.818 0.000 0.241 149 K C 0.237 176.896 176.600 0.099 0.000 1.055 149 K CA -0.550 55.679 56.287 -0.097 0.000 0.951 149 K CB 0.872 33.051 32.500 -0.536 0.000 1.285 149 K HN 0.128 nan 8.250 nan 0.000 0.500 150 D N -1.566 118.939 120.400 0.175 0.000 2.569 150 D HA 0.336 5.467 4.640 0.818 0.000 0.266 150 D C 0.749 177.229 176.300 0.301 0.000 1.164 150 D CA -0.596 53.539 54.000 0.224 0.000 1.071 150 D CB 0.239 41.151 40.800 0.186 0.000 1.183 150 D HN 0.321 nan 8.370 nan 0.000 0.613 151 A N -0.354 122.632 122.820 0.277 0.000 1.933 151 A HA 0.057 4.868 4.320 0.818 0.000 0.218 151 A C 2.066 179.847 177.584 0.328 0.000 1.175 151 A CA 2.098 54.353 52.037 0.363 0.000 0.628 151 A CB -1.582 17.606 19.000 0.315 0.000 0.814 151 A HN 0.665 nan 8.150 nan 0.000 0.444 152 G N -1.720 107.220 108.800 0.233 0.000 2.422 152 G HA2 -0.268 4.183 3.960 0.818 0.000 0.218 152 G HA3 -0.268 4.183 3.960 0.818 0.000 0.218 152 G C 1.532 176.577 174.900 0.243 0.000 1.146 152 G CA 1.239 46.453 45.100 0.190 0.000 0.769 152 G HN 0.636 nan 8.290 nan 0.000 0.547 153 Y N 1.116 121.526 120.300 0.183 0.000 2.145 153 Y HA -0.116 4.917 4.550 0.805 0.000 0.286 153 Y C 2.763 178.830 175.900 0.279 0.000 1.145 153 Y CA 1.696 59.915 58.100 0.198 0.000 1.148 153 Y CB -0.226 38.329 38.460 0.160 0.000 0.981 153 Y HN 0.033 nan 8.280 nan 0.000 0.507 154 V N 1.178 121.308 119.914 0.360 0.000 2.295 154 V HA -0.308 4.303 4.120 0.818 0.000 0.246 154 V C 2.548 178.913 176.094 0.453 0.000 1.049 154 V CA 2.334 64.869 62.300 0.392 0.000 1.024 154 V CB -0.779 31.308 31.823 0.441 0.000 0.648 154 V HN 0.387 nan 8.190 nan 0.000 0.447 155 R N -0.168 120.578 120.500 0.410 0.000 2.073 155 R HA -0.169 4.662 4.340 0.818 0.000 0.234 155 R C 2.382 178.822 176.300 0.232 0.000 1.134 155 R CA 2.208 58.519 56.100 0.352 0.000 0.952 155 R CB -0.542 29.879 30.300 0.202 0.000 0.850 155 R HN 0.520 nan 8.270 nan 0.000 0.433 156 T N 0.787 115.423 114.554 0.137 0.000 2.746 156 T HA -0.162 4.679 4.350 0.818 0.000 0.267 156 T C 1.329 176.029 174.700 0.001 0.000 1.039 156 T CA 1.471 63.606 62.100 0.059 0.000 1.142 156 T CB -0.408 68.481 68.868 0.036 0.000 0.866 156 T HN 0.290 nan 8.240 nan 0.000 0.444 157 F N 1.285 121.107 119.950 -0.213 0.000 2.065 157 F HA -0.144 4.321 4.527 -0.102 0.000 0.298 157 F C 1.668 177.371 175.800 -0.162 0.000 1.112 157 F CA 1.378 59.187 58.000 -0.318 0.000 1.212 157 F CB -0.529 38.115 39.000 -0.594 0.000 0.975 157 F HN 0.104 nan 8.300 nan 0.000 0.476 158 F N 0.759 120.764 119.950 0.091 0.000 2.502 158 F HA -0.094 5.005 4.527 0.953 0.000 0.298 158 F C 2.361 178.154 175.800 -0.011 0.000 1.111 158 F CA 1.051 59.098 58.000 0.079 0.000 1.445 158 F CB -0.768 38.368 39.000 0.226 0.000 1.081 158 F HN 0.094 nan 8.300 nan 0.000 0.558 159 Q N -0.351 119.515 119.800 0.110 0.000 2.226 159 Q HA -0.209 4.622 4.340 0.818 0.000 0.204 159 Q C 2.290 178.260 176.000 -0.049 0.000 0.975 159 Q CA 1.039 56.873 55.803 0.051 0.000 0.866 159 Q CB -0.228 28.535 28.738 0.042 0.000 0.915 159 Q HN 0.346 nan 8.270 nan 0.000 0.440 160 R N 0.482 120.881 120.500 -0.168 0.000 2.148 160 R HA -0.057 4.774 4.340 0.818 0.000 0.227 160 R C 1.283 177.435 176.300 -0.247 0.000 1.103 160 R CA 0.754 56.699 56.100 -0.258 0.000 0.983 160 R CB 0.117 30.203 30.300 -0.358 0.000 0.874 160 R HN 0.263 nan 8.270 nan 0.000 0.451 161 L N 0.575 121.775 121.223 -0.039 0.000 2.653 161 L HA 0.094 4.925 4.340 0.818 0.000 0.231 161 L C 0.193 177.312 176.870 0.415 0.000 1.153 161 L CA -0.186 54.842 54.840 0.314 0.000 0.933 161 L CB -0.127 42.161 42.059 0.381 0.000 1.175 161 L HN 0.232 nan 8.230 nan 0.000 0.473 162 N N 0.907 119.743 118.700 0.226 0.000 2.735 162 N HA -0.193 5.038 4.740 0.818 0.000 0.248 162 N C -0.446 175.177 175.510 0.188 0.000 1.083 162 N CA 0.733 53.902 53.050 0.197 0.000 0.703 162 N CB -0.395 38.254 38.487 0.271 0.000 1.005 162 N HN 0.097 nan 8.380 nan 0.000 0.550 163 M N 0.611 120.340 119.600 0.215 0.000 2.336 163 M HA 0.337 5.308 4.480 0.818 0.000 0.342 163 M C 0.736 177.121 176.300 0.142 0.000 1.128 163 M CA -0.683 54.721 55.300 0.173 0.000 1.016 163 M CB 1.364 34.086 32.600 0.203 0.000 1.665 163 M HN 0.347 nan 8.290 nan 0.000 0.445 164 N N 1.027 119.784 118.700 0.096 0.000 2.538 164 N HA 0.251 5.482 4.740 0.818 0.000 0.292 164 N C 0.112 175.690 175.510 0.114 0.000 1.262 164 N CA -0.376 52.732 53.050 0.097 0.000 0.976 164 N CB 0.397 38.927 38.487 0.072 0.000 1.161 164 N HN 0.353 nan 8.380 nan 0.000 0.598 165 D N -0.428 120.056 120.400 0.140 0.000 2.123 165 D HA -0.096 5.035 4.640 0.818 0.000 0.196 165 D C 1.737 178.154 176.300 0.196 0.000 0.992 165 D CA 1.437 55.587 54.000 0.250 0.000 0.833 165 D CB -0.062 40.839 40.800 0.168 0.000 0.954 165 D HN 0.490 nan 8.370 nan 0.000 0.455 166 R N 0.445 121.021 120.500 0.127 0.000 2.075 166 R HA -0.064 4.767 4.340 0.818 0.000 0.232 166 R C 2.238 178.629 176.300 0.152 0.000 1.126 166 R CA 0.982 57.164 56.100 0.136 0.000 0.963 166 R CB -0.156 30.211 30.300 0.112 0.000 0.858 166 R HN 0.330 nan 8.270 nan 0.000 0.435 167 E N 0.177 120.424 120.200 0.077 0.000 2.077 167 E HA -0.151 4.690 4.350 0.818 0.000 0.193 167 E C 2.057 178.594 176.600 -0.106 0.000 0.989 167 E CA 1.280 57.686 56.400 0.010 0.000 0.800 167 E CB 0.004 29.703 29.700 -0.001 0.000 0.746 167 E HN 0.077 nan 8.360 nan 0.000 0.452 168 V N 0.837 120.639 119.914 -0.187 0.000 2.261 168 V HA -0.242 4.369 4.120 0.818 0.000 0.246 168 V C 2.318 178.234 176.094 -0.295 0.000 1.047 168 V CA 1.441 63.452 62.300 -0.480 0.000 1.015 168 V CB -0.366 31.204 31.823 -0.422 0.000 0.642 168 V HN 0.143 nan 8.190 nan 0.000 0.446 169 V N 0.216 120.083 119.914 -0.078 0.000 2.343 169 V HA -0.237 4.374 4.120 0.818 0.000 0.247 169 V C 2.680 178.976 176.094 0.338 0.000 1.051 169 V CA 1.907 64.263 62.300 0.094 0.000 1.036 169 V CB -1.149 30.774 31.823 0.166 0.000 0.654 169 V HN 0.556 nan 8.190 nan 0.000 0.451 170 A N -0.080 122.963 122.820 0.371 0.000 1.877 170 A HA -0.175 4.636 4.320 0.818 0.000 0.216 170 A C 2.224 180.052 177.584 0.406 0.000 1.186 170 A CA 1.881 54.145 52.037 0.379 0.000 0.620 170 A CB -0.606 18.519 19.000 0.209 0.000 0.822 170 A HN 0.487 nan 8.150 nan 0.000 0.443 171 L N -1.895 119.378 121.223 0.084 0.000 2.079 171 L HA -0.199 4.632 4.340 0.818 0.000 0.210 171 L C 2.712 179.520 176.870 -0.103 0.000 1.081 171 L CA 1.678 56.505 54.840 -0.022 0.000 0.752 171 L CB -0.362 41.528 42.059 -0.281 0.000 0.896 171 L HN 0.408 nan 8.230 nan 0.000 0.433 172 M N -0.056 119.376 119.600 -0.281 0.000 2.460 172 M HA -0.051 4.920 4.480 0.818 0.000 0.263 172 M C 1.911 177.604 176.300 -1.011 0.000 1.071 172 M CA 1.132 56.048 55.300 -0.641 0.000 1.096 172 M CB -0.524 31.781 32.600 -0.492 0.000 1.408 172 M HN 0.164 nan 8.290 nan 0.000 0.463 173 G N -0.834 107.652 108.800 -0.523 0.000 2.498 173 G HA2 -0.122 4.329 3.960 0.818 0.000 0.219 173 G HA3 -0.122 4.329 3.960 0.818 0.000 0.219 173 G C 1.499 175.995 174.900 -0.674 0.000 1.119 173 G CA 0.743 45.388 45.100 -0.758 0.000 0.766 173 G HN 0.606 nan 8.290 nan 0.000 0.552 174 A N 0.038 122.589 122.820 -0.449 0.000 2.125 174 A HA -0.057 4.754 4.320 0.818 0.000 0.219 174 A C 1.799 179.203 177.584 -0.300 0.000 1.156 174 A CA 1.140 52.958 52.037 -0.365 0.000 0.671 174 A CB -0.691 18.255 19.000 -0.090 0.000 0.794 174 A HN 0.630 nan 8.150 nan 0.000 0.459 175 H N -1.091 117.604 119.070 -0.625 0.000 2.563 175 H HA 0.146 5.191 4.556 0.814 0.000 0.272 175 H C 2.185 177.353 175.328 -0.266 0.000 1.005 175 H CA 0.067 55.836 56.048 -0.465 0.000 1.171 175 H CB 0.166 29.581 29.762 -0.578 0.000 1.351 175 H HN 0.605 nan 8.280 nan 0.000 0.602 176 A N 0.900 123.585 122.820 -0.225 0.000 2.070 176 A HA -0.052 4.759 4.320 0.818 0.000 0.220 176 A C 1.006 178.535 177.584 -0.091 0.000 1.159 176 A CA 0.571 52.529 52.037 -0.132 0.000 0.656 176 A CB -0.229 18.619 19.000 -0.254 0.000 0.800 176 A HN 0.213 nan 8.150 nan 0.000 0.453 177 L N -1.049 120.109 121.223 -0.108 0.000 2.334 177 L HA 0.552 5.382 4.340 0.818 0.000 0.277 177 L C 1.357 178.227 176.870 -0.001 0.000 1.075 177 L CA 0.125 54.939 54.840 -0.043 0.000 0.804 177 L CB 0.722 42.762 42.059 -0.031 0.000 1.174 177 L HN 0.570 nan 8.230 nan 0.000 0.438 178 G N 2.752 111.561 108.800 0.016 0.000 2.547 178 G HA2 -0.261 4.190 3.960 0.818 0.000 0.271 178 G HA3 -0.261 4.190 3.960 0.818 0.000 0.271 178 G C -0.550 174.332 174.900 -0.031 0.000 1.209 178 G CA 0.468 45.579 45.100 0.019 0.000 0.959 178 G HN 0.990 nan 8.290 nan 0.000 0.563 179 K N -1.867 118.481 120.400 -0.088 0.000 2.615 179 K HA 0.652 5.463 4.320 0.818 0.000 0.291 179 K C -0.406 176.008 176.600 -0.310 0.000 1.017 179 K CA -0.218 55.946 56.287 -0.205 0.000 0.882 179 K CB 0.962 33.296 32.500 -0.278 0.000 1.522 179 K HN 1.342 nan 8.250 nan 0.000 0.412 180 T N -0.762 113.638 114.554 -0.256 0.000 2.909 180 T HA 0.417 5.258 4.350 0.818 0.000 0.289 180 T C -0.690 173.825 174.700 -0.310 0.000 1.005 180 T CA -0.407 61.597 62.100 -0.158 0.000 1.084 180 T CB 0.366 69.237 68.868 0.006 0.000 0.975 180 T HN 0.600 nan 8.240 nan 0.000 0.509 181 H N 1.603 120.699 119.070 0.044 0.000 2.658 181 H HA 0.415 5.460 4.556 0.816 0.000 0.337 181 H C 0.624 175.970 175.328 0.030 0.000 1.009 181 H CA -0.906 55.155 56.048 0.021 0.000 1.231 181 H CB 1.548 31.311 29.762 0.002 0.000 1.508 181 H HN 0.461 nan 8.280 nan 0.000 0.517 182 L N 2.388 123.672 121.223 0.102 0.000 2.043 182 L HA -0.190 4.641 4.340 0.818 0.000 0.212 182 L C 1.737 178.631 176.870 0.040 0.000 1.075 182 L CA 1.880 56.745 54.840 0.043 0.000 0.752 182 L CB -0.184 41.879 42.059 0.008 0.000 0.891 182 L HN 0.567 nan 8.230 nan 0.000 0.432 183 K N -1.001 119.432 120.400 0.056 0.000 2.283 183 K HA -0.091 4.720 4.320 0.818 0.000 0.202 183 K C 1.665 178.288 176.600 0.038 0.000 1.048 183 K CA 0.991 57.298 56.287 0.034 0.000 0.948 183 K CB -0.179 32.335 32.500 0.025 0.000 0.742 183 K HN 0.402 nan 8.250 nan 0.000 0.458 184 N N 0.243 118.985 118.700 0.071 0.000 2.220 184 N HA -0.075 5.156 4.740 0.818 0.000 0.182 184 N C 1.649 177.211 175.510 0.088 0.000 1.023 184 N CA 1.608 54.699 53.050 0.069 0.000 0.856 184 N CB 0.209 38.748 38.487 0.087 0.000 0.997 184 N HN 0.169 nan 8.380 nan 0.000 0.429 185 S N -2.621 113.150 115.700 0.119 0.000 2.728 185 S HA 0.370 5.331 4.470 0.818 0.000 0.257 185 S C 1.153 175.801 174.600 0.081 0.000 1.060 185 S CA 0.409 58.706 58.200 0.162 0.000 1.126 185 S CB 0.936 64.301 63.200 0.274 0.000 1.099 185 S HN 0.347 nan 8.310 nan 0.000 0.617 186 G N 0.513 109.292 108.800 -0.036 0.000 2.136 186 G HA2 -0.234 4.217 3.960 0.818 0.000 0.242 186 G HA3 -0.234 4.217 3.960 0.818 0.000 0.242 186 G C -0.331 174.238 174.900 -0.552 0.000 0.989 186 G CA 0.417 45.361 45.100 -0.261 0.000 0.682 186 G HN 0.575 nan 8.290 nan 0.000 0.522 187 Y N -0.755 119.554 120.300 0.015 0.000 2.512 187 Y HA 0.703 5.743 4.550 0.816 0.000 0.348 187 Y C 0.034 175.929 175.900 -0.009 0.000 0.990 187 Y CA -1.295 56.806 58.100 0.003 0.000 1.033 187 Y CB 2.280 40.743 38.460 0.005 0.000 1.259 187 Y HN 0.143 nan 8.280 nan 0.000 0.461 188 E N 1.029 121.309 120.200 0.133 0.000 2.275 188 E HA 0.708 5.549 4.350 0.818 0.000 0.270 188 E C -0.496 176.123 176.600 0.032 0.000 0.882 188 E CA -0.213 56.213 56.400 0.044 0.000 0.758 188 E CB 1.760 31.471 29.700 0.017 0.000 1.195 188 E HN 0.918 nan 8.360 nan 0.000 0.419 189 G N 3.666 112.449 108.800 -0.029 0.000 2.392 189 G HA2 0.063 4.514 3.960 0.818 0.000 0.677 189 G HA3 0.063 4.514 3.960 0.818 0.000 0.677 189 G C -3.031 171.858 174.900 -0.019 0.000 1.334 189 G CA -0.511 44.580 45.100 -0.015 0.000 0.961 189 G HN 0.505 nan 8.290 nan 0.000 0.616 190 P HA 0.438 nan 4.420 nan 0.000 0.283 190 P C 0.886 178.298 177.300 0.187 0.000 1.271 190 P CA 0.390 63.526 63.100 0.060 0.000 0.841 190 P CB 1.541 33.280 31.700 0.066 0.000 1.122 191 G N -0.528 108.377 108.800 0.176 0.000 2.880 191 G HA2 0.414 4.865 3.960 0.818 0.000 0.209 191 G HA3 0.414 4.865 3.960 0.818 0.000 0.209 191 G C 0.596 175.641 174.900 0.242 0.000 1.157 191 G CA 0.431 45.666 45.100 0.225 0.000 0.779 191 G HN 0.846 nan 8.290 nan 0.000 0.539 192 G N -1.981 107.080 108.800 0.435 0.000 2.428 192 G HA2 0.511 4.962 3.960 0.818 0.000 0.305 192 G HA3 0.511 4.962 3.960 0.818 0.000 0.305 192 G C 0.407 175.720 174.900 0.689 0.000 1.260 192 G CA 0.165 45.614 45.100 0.581 0.000 0.853 192 G HN 0.515 nan 8.290 nan 0.000 0.480 193 A N -0.912 122.246 122.820 0.564 0.000 1.956 193 A HA 0.633 5.444 4.320 0.818 0.000 0.212 193 A C 1.818 179.480 177.584 0.130 0.000 1.188 193 A CA 1.912 54.093 52.037 0.241 0.000 0.675 193 A CB -0.358 18.762 19.000 0.199 0.000 0.845 193 A HN 1.953 nan 8.150 nan 0.000 0.455 194 A N 1.593 124.481 122.820 0.113 0.000 3.168 194 A HA 0.323 5.134 4.320 0.818 0.000 0.260 194 A C 0.667 178.285 177.584 0.057 0.000 1.598 194 A CA 0.013 52.093 52.037 0.073 0.000 1.285 194 A CB -0.912 18.127 19.000 0.064 0.000 1.149 194 A HN 0.559 nan 8.150 nan 0.000 0.630 195 N N 0.330 119.065 118.700 0.059 0.000 2.398 195 N HA -0.085 5.146 4.740 0.818 0.000 0.188 195 N C 0.108 175.642 175.510 0.039 0.000 1.122 195 N CA 0.661 53.736 53.050 0.041 0.000 0.866 195 N CB -0.161 38.353 38.487 0.044 0.000 0.970 195 N HN 0.523 nan 8.380 nan 0.000 0.462 196 N N -0.735 117.997 118.700 0.053 0.000 2.291 196 N HA 0.127 5.358 4.740 0.818 0.000 0.244 196 N C -1.189 174.367 175.510 0.077 0.000 1.216 196 N CA -0.556 52.531 53.050 0.062 0.000 0.879 196 N CB 0.367 38.895 38.487 0.069 0.000 1.167 196 N HN -0.070 nan 8.380 nan 0.000 0.515 197 V N 1.119 121.080 119.914 0.078 0.000 2.540 197 V HA 0.411 5.022 4.120 0.818 0.000 0.302 197 V C -0.926 175.241 176.094 0.122 0.000 1.035 197 V CA -1.005 61.362 62.300 0.112 0.000 0.873 197 V CB 1.644 33.530 31.823 0.106 0.000 0.992 197 V HN 0.177 nan 8.190 nan 0.000 0.428 198 F N 5.317 125.281 119.950 0.023 0.000 2.438 198 F HA 0.547 5.562 4.527 0.814 0.000 0.360 198 F C 0.725 176.634 175.800 0.181 0.000 1.118 198 F CA 0.371 58.363 58.000 -0.014 0.000 1.164 198 F CB 0.576 39.457 39.000 -0.197 0.000 1.131 198 F HN 0.721 nan 8.300 nan 0.000 0.527 199 T N 1.274 115.847 114.554 0.031 0.000 2.716 199 T HA 0.246 5.087 4.350 0.818 0.000 0.286 199 T C 0.181 174.981 174.700 0.167 0.000 1.052 199 T CA -0.881 61.371 62.100 0.253 0.000 1.024 199 T CB 1.307 70.254 68.868 0.131 0.000 1.349 199 T HN 0.464 nan 8.240 nan 0.000 0.525 200 N N -0.192 118.638 118.700 0.216 0.000 2.362 200 N HA 0.009 5.240 4.740 0.818 0.000 0.211 200 N C 0.907 176.408 175.510 -0.015 0.000 1.170 200 N CA 0.187 53.255 53.050 0.030 0.000 0.828 200 N CB -0.442 38.128 38.487 0.138 0.000 1.034 200 N HN 0.956 nan 8.380 nan 0.000 0.475 201 E N -0.635 119.528 120.200 -0.062 0.000 2.268 201 E HA -0.195 4.646 4.350 0.818 0.000 0.195 201 E C 1.327 177.835 176.600 -0.154 0.000 0.995 201 E CA 0.298 56.647 56.400 -0.085 0.000 0.836 201 E CB -0.515 29.142 29.700 -0.073 0.000 0.763 201 E HN 0.301 nan 8.360 nan 0.000 0.491 202 F N 1.424 121.114 119.950 -0.434 0.000 2.126 202 F HA -0.242 4.778 4.527 0.821 0.000 0.299 202 F C 1.460 176.955 175.800 -0.509 0.000 1.096 202 F CA 1.648 59.320 58.000 -0.546 0.000 1.255 202 F CB -0.240 38.276 39.000 -0.808 0.000 0.997 202 F HN -0.044 nan 8.300 nan 0.000 0.479 203 Y N 0.018 120.210 120.300 -0.180 0.000 2.220 203 Y HA -0.104 4.936 4.550 0.816 0.000 0.291 203 Y C 2.362 178.141 175.900 -0.201 0.000 1.129 203 Y CA 1.280 59.239 58.100 -0.234 0.000 1.161 203 Y CB -1.088 37.299 38.460 -0.121 0.000 0.997 203 Y HN 0.018 nan 8.280 nan 0.000 0.522 204 L N -0.003 121.217 121.223 -0.006 0.000 2.012 204 L HA -0.278 4.553 4.340 0.818 0.000 0.210 204 L C 2.058 178.876 176.870 -0.087 0.000 1.073 204 L CA 1.448 56.264 54.840 -0.040 0.000 0.748 204 L CB -0.582 41.456 42.059 -0.036 0.000 0.891 204 L HN 0.256 nan 8.230 nan 0.000 0.431 205 N N -0.020 118.585 118.700 -0.159 0.000 2.142 205 N HA -0.137 5.094 4.740 0.818 0.000 0.186 205 N C 1.956 177.556 175.510 0.150 0.000 1.023 205 N CA 1.118 54.090 53.050 -0.130 0.000 0.852 205 N CB -0.406 37.895 38.487 -0.309 0.000 0.998 205 N HN 0.248 nan 8.380 nan 0.000 0.424 206 L N 0.512 121.691 121.223 -0.074 0.000 2.013 206 L HA -0.160 4.671 4.340 0.818 0.000 0.212 206 L C 2.074 179.001 176.870 0.095 0.000 1.073 206 L CA 1.112 55.888 54.840 -0.108 0.000 0.753 206 L CB -0.322 41.440 42.059 -0.495 0.000 0.890 206 L HN 0.160 nan 8.230 nan 0.000 0.432 207 L N -1.017 120.206 121.223 0.000 0.000 2.209 207 L HA -0.073 4.758 4.340 0.818 0.000 0.207 207 L C 1.812 178.695 176.870 0.022 0.000 1.094 207 L CA 0.576 55.413 54.840 -0.004 0.000 0.790 207 L CB -0.267 41.774 42.059 -0.030 0.000 0.932 207 L HN 0.327 nan 8.230 nan 0.000 0.447 208 N N -1.558 117.148 118.700 0.009 0.000 2.348 208 N HA 0.044 5.275 4.740 0.818 0.000 0.183 208 N C 0.448 175.895 175.510 -0.104 0.000 1.094 208 N CA 0.252 53.279 53.050 -0.039 0.000 0.885 208 N CB 0.446 38.904 38.487 -0.048 0.000 1.065 208 N HN 0.147 nan 8.380 nan 0.000 0.472 209 E N 1.062 121.142 120.200 -0.200 0.000 2.374 209 E HA 0.043 4.884 4.350 0.818 0.000 0.260 209 E C -0.602 175.658 176.600 -0.567 0.000 1.101 209 E CA -0.111 55.974 56.400 -0.525 0.000 0.907 209 E CB 0.858 29.896 29.700 -1.102 0.000 1.014 209 E HN 0.022 nan 8.360 nan 0.000 0.427 210 D N 1.726 121.845 120.400 -0.469 0.000 2.411 210 D HA 0.126 5.257 4.640 0.818 0.000 0.225 210 D C -1.110 175.050 176.300 -0.234 0.000 1.156 210 D CA -0.372 53.488 54.000 -0.233 0.000 0.874 210 D CB -0.023 40.709 40.800 -0.113 0.000 1.034 210 D HN 0.174 nan 8.370 nan 0.000 0.502 211 W N 4.265 125.663 121.300 0.164 0.000 2.365 211 W HA 0.388 5.543 4.660 0.825 0.000 0.316 211 W C 0.471 177.183 176.519 0.323 0.000 1.164 211 W CA -0.878 56.620 57.345 0.255 0.000 1.204 211 W CB 1.075 30.709 29.460 0.290 0.000 1.213 211 W HN -0.073 nan 8.180 nan 0.000 0.539 212 K N 3.675 124.390 120.400 0.524 0.000 2.345 212 K HA 0.372 5.183 4.320 0.818 0.000 0.255 212 K C -1.255 175.342 176.600 -0.006 0.000 0.934 212 K CA -1.362 55.077 56.287 0.254 0.000 0.801 212 K CB 2.183 34.751 32.500 0.112 0.000 1.137 212 K HN 0.389 nan 8.250 nan 0.000 0.424 213 L N 3.201 124.144 121.223 -0.466 0.000 2.342 213 L HA 0.180 5.011 4.340 0.818 0.000 0.285 213 L C -0.216 176.379 176.870 -0.457 0.000 1.095 213 L CA 0.806 55.046 54.840 -0.999 0.000 0.843 213 L CB -0.067 41.150 42.059 -1.403 0.000 1.201 213 L HN 0.517 nan 8.230 nan 0.000 0.445 214 E N 3.979 123.978 120.200 -0.334 0.000 2.339 214 E HA 0.462 5.303 4.350 0.818 0.000 0.262 214 E C -1.011 175.496 176.600 -0.155 0.000 0.934 214 E CA -1.177 55.117 56.400 -0.176 0.000 0.802 214 E CB 1.946 31.595 29.700 -0.086 0.000 1.275 214 E HN 0.395 nan 8.360 nan 0.000 0.427 215 K N 1.592 121.928 120.400 -0.106 0.000 2.159 215 K HA 0.206 5.017 4.320 0.818 0.000 0.266 215 K C -0.278 176.284 176.600 -0.064 0.000 0.975 215 K CA -0.560 55.675 56.287 -0.088 0.000 0.865 215 K CB 0.850 33.301 32.500 -0.081 0.000 1.087 215 K HN 0.447 nan 8.250 nan 0.000 0.446 216 N N 0.567 119.228 118.700 -0.064 0.000 2.418 216 N HA 0.058 5.289 4.740 0.818 0.000 0.283 216 N C 0.067 175.539 175.510 -0.063 0.000 1.267 216 N CA -0.277 52.741 53.050 -0.053 0.000 0.975 216 N CB 0.361 38.820 38.487 -0.046 0.000 1.167 216 N HN 0.318 nan 8.380 nan 0.000 0.581 217 D N -1.450 118.918 120.400 -0.053 0.000 2.371 217 D HA 0.053 5.184 4.640 0.818 0.000 0.221 217 D C 0.712 176.975 176.300 -0.062 0.000 0.986 217 D CA 0.698 54.668 54.000 -0.049 0.000 0.899 217 D CB -0.322 40.457 40.800 -0.035 0.000 0.902 217 D HN 0.664 nan 8.370 nan 0.000 0.530 218 A N 0.320 123.086 122.820 -0.091 0.000 2.345 218 A HA 0.120 4.931 4.320 0.818 0.000 0.225 218 A C 0.912 178.427 177.584 -0.114 0.000 1.243 218 A CA -0.022 51.951 52.037 -0.108 0.000 0.875 218 A CB -0.243 18.667 19.000 -0.150 0.000 0.929 218 A HN 0.110 nan 8.150 nan 0.000 0.502 219 N N -0.221 118.419 118.700 -0.100 0.000 2.782 219 N HA -0.136 5.095 4.740 0.818 0.000 0.251 219 N C -1.099 174.346 175.510 -0.108 0.000 1.101 219 N CA 0.952 53.949 53.050 -0.089 0.000 0.764 219 N CB -1.654 36.791 38.487 -0.069 0.000 1.122 219 N HN 0.555 nan 8.380 nan 0.000 0.561 220 N N 0.943 119.551 118.700 -0.153 0.000 2.405 220 N HA 0.216 5.447 4.740 0.818 0.000 0.299 220 N C -0.539 174.914 175.510 -0.094 0.000 1.075 220 N CA -0.326 52.626 53.050 -0.163 0.000 0.884 220 N CB 0.910 39.165 38.487 -0.388 0.000 1.194 220 N HN 0.240 nan 8.380 nan 0.000 0.491 221 E N 1.089 121.263 120.200 -0.044 0.000 2.338 221 E HA 0.108 4.949 4.350 0.818 0.000 0.272 221 E C -0.128 176.484 176.600 0.020 0.000 1.029 221 E CA -0.105 56.249 56.400 -0.076 0.000 0.872 221 E CB 0.797 30.412 29.700 -0.142 0.000 1.015 221 E HN 0.503 nan 8.360 nan 0.000 0.417 222 Q N 1.565 121.316 119.800 -0.080 0.000 2.534 222 Q HA 0.385 5.216 4.340 0.818 0.000 0.290 222 Q C -1.530 174.363 176.000 -0.178 0.000 0.991 222 Q CA -1.039 54.757 55.803 -0.012 0.000 0.783 222 Q CB 0.910 29.766 28.738 0.196 0.000 1.470 222 Q HN 0.401 nan 8.270 nan 0.000 0.406 223 W N 1.396 122.667 121.300 -0.049 0.000 2.338 223 W HA 0.449 5.597 4.660 0.814 0.000 0.307 223 W C -0.712 175.948 176.519 0.236 0.000 1.167 223 W CA 0.203 57.528 57.345 -0.033 0.000 1.208 223 W CB 1.235 30.492 29.460 -0.339 0.000 1.228 223 W HN 0.451 nan 8.180 nan 0.000 0.499 224 D N 1.396 122.105 120.400 0.514 0.000 2.457 224 D HA 0.390 5.521 4.640 0.818 0.000 0.240 224 D C -0.455 176.078 176.300 0.387 0.000 1.041 224 D CA -0.481 53.787 54.000 0.446 0.000 0.861 224 D CB 2.040 42.957 40.800 0.196 0.000 1.394 224 D HN 0.233 nan 8.370 nan 0.000 0.473 225 S N 0.003 115.800 115.700 0.162 0.000 2.607 225 S HA 0.362 5.323 4.470 0.818 0.000 0.303 225 S C 0.788 175.338 174.600 -0.083 0.000 1.086 225 S CA -0.727 57.381 58.200 -0.153 0.000 0.995 225 S CB 2.390 65.241 63.200 -0.582 0.000 1.084 225 S HN 0.277 nan 8.310 nan 0.000 0.507 226 K N 0.976 121.313 120.400 -0.105 0.000 2.280 226 K HA -0.030 4.781 4.320 0.818 0.000 0.202 226 K C 1.659 178.192 176.600 -0.113 0.000 1.047 226 K CA 1.321 57.558 56.287 -0.084 0.000 0.942 226 K CB -0.303 32.153 32.500 -0.073 0.000 0.739 226 K HN 0.582 nan 8.250 nan 0.000 0.457 227 S N -0.360 115.250 115.700 -0.150 0.000 2.515 227 S HA 0.010 4.971 4.470 0.818 0.000 0.231 227 S C 1.234 175.598 174.600 -0.392 0.000 0.987 227 S CA 0.829 58.882 58.200 -0.246 0.000 0.936 227 S CB 0.291 63.358 63.200 -0.221 0.000 0.766 227 S HN 0.614 nan 8.310 nan 0.000 0.528 228 G N 0.139 108.784 108.800 -0.259 0.000 2.144 228 G HA2 -0.232 4.219 3.960 0.818 0.000 0.218 228 G HA3 -0.232 4.219 3.960 0.818 0.000 0.218 228 G C -0.175 174.625 174.900 -0.166 0.000 0.988 228 G CA -0.352 44.624 45.100 -0.207 0.000 0.659 228 G HN 0.441 nan 8.290 nan 0.000 0.522 229 Y N -0.213 120.112 120.300 0.042 0.000 2.326 229 Y HA 0.756 5.797 4.550 0.818 0.000 0.324 229 Y C 0.692 176.792 175.900 0.333 0.000 1.291 229 Y CA -0.306 57.891 58.100 0.160 0.000 1.348 229 Y CB 1.158 39.732 38.460 0.190 0.000 1.294 229 Y HN 0.430 nan 8.280 nan 0.000 0.525 230 M N 1.134 121.056 119.600 0.536 0.000 2.531 230 M HA 0.745 5.716 4.480 0.818 0.000 0.286 230 M C -1.789 174.638 176.300 0.212 0.000 1.232 230 M CA -0.945 54.611 55.300 0.426 0.000 0.877 230 M CB 2.243 34.984 32.600 0.234 0.000 1.726 230 M HN 0.301 nan 8.290 nan 0.000 0.463 231 M N 2.793 122.408 119.600 0.026 0.000 2.393 231 M HA 0.559 5.530 4.480 0.818 0.000 0.299 231 M C -1.166 175.143 176.300 0.016 0.000 1.103 231 M CA -0.523 54.703 55.300 -0.124 0.000 0.910 231 M CB 2.042 34.324 32.600 -0.530 0.000 1.659 231 M HN 0.916 nan 8.290 nan 0.000 0.445 232 L N 3.593 124.797 121.223 -0.031 0.000 2.473 232 L HA 0.123 4.954 4.340 0.818 0.000 0.268 232 L C -1.218 175.704 176.870 0.086 0.000 1.215 232 L CA -1.274 53.503 54.840 -0.105 0.000 0.823 232 L CB 0.028 41.952 42.059 -0.226 0.000 1.099 232 L HN 0.455 nan 8.230 nan 0.000 0.483 233 P HA -0.180 nan 4.420 nan 0.000 0.216 233 P C 1.438 178.853 177.300 0.191 0.000 1.150 233 P CA 1.609 64.862 63.100 0.255 0.000 0.843 233 P CB -0.060 31.752 31.700 0.187 0.000 0.787 234 T N -3.952 110.674 114.554 0.120 0.000 2.867 234 T HA -0.119 4.721 4.350 0.818 0.000 0.268 234 T C 1.426 176.204 174.700 0.130 0.000 1.057 234 T CA 1.180 63.370 62.100 0.150 0.000 1.136 234 T CB -0.939 68.029 68.868 0.166 0.000 0.874 234 T HN 0.036 nan 8.240 nan 0.000 0.466 235 D N 0.489 120.969 120.400 0.133 0.000 2.097 235 D HA -0.066 5.065 4.640 0.818 0.000 0.197 235 D C 1.701 177.965 176.300 -0.060 0.000 0.984 235 D CA 1.123 55.214 54.000 0.150 0.000 0.826 235 D CB -0.560 40.360 40.800 0.199 0.000 0.973 235 D HN 0.461 nan 8.370 nan 0.000 0.460 236 Y N 1.814 121.952 120.300 -0.270 0.000 2.333 236 Y HA -0.219 4.821 4.550 0.815 0.000 0.290 236 Y C 2.438 178.158 175.900 -0.300 0.000 1.144 236 Y CA 1.514 59.306 58.100 -0.514 0.000 1.228 236 Y CB -0.148 37.761 38.460 -0.918 0.000 0.985 236 Y HN -0.040 nan 8.280 nan 0.000 0.542 237 S N -0.307 115.393 115.700 -0.000 0.000 2.440 237 S HA -0.204 4.757 4.470 0.818 0.000 0.238 237 S C 1.785 176.405 174.600 0.032 0.000 1.010 237 S CA 1.431 59.667 58.200 0.060 0.000 0.972 237 S CB -0.977 62.331 63.200 0.181 0.000 0.774 237 S HN 0.559 nan 8.310 nan 0.000 0.501 238 L N 0.994 122.173 121.223 -0.073 0.000 2.362 238 L HA 0.139 4.970 4.340 0.818 0.000 0.219 238 L C 2.227 179.047 176.870 -0.084 0.000 1.134 238 L CA 1.059 55.864 54.840 -0.060 0.000 0.807 238 L CB -0.681 41.297 42.059 -0.135 0.000 0.927 238 L HN 0.558 nan 8.230 nan 0.000 0.447 239 I N -5.111 115.286 120.570 -0.288 0.000 4.018 239 I HA 0.044 4.705 4.170 0.818 0.000 0.337 239 I C 1.858 177.806 176.117 -0.282 0.000 1.327 239 I CA 0.165 61.270 61.300 -0.325 0.000 1.100 239 I CB 0.072 37.774 38.000 -0.497 0.000 1.025 239 I HN 0.104 nan 8.210 nan 0.000 0.396 240 Q N 1.302 120.969 119.800 -0.222 0.000 2.250 240 Q HA 0.064 4.895 4.340 0.818 0.000 0.200 240 Q C 0.523 176.512 176.000 -0.018 0.000 0.941 240 Q CA 0.601 56.346 55.803 -0.096 0.000 0.872 240 Q CB 0.298 29.027 28.738 -0.013 0.000 0.965 240 Q HN 0.523 nan 8.270 nan 0.000 0.480 241 D N 0.868 121.284 120.400 0.027 0.000 2.249 241 D HA 0.045 5.176 4.640 0.818 0.000 0.246 241 D C -1.817 174.474 176.300 -0.016 0.000 1.114 241 D CA -2.070 51.936 54.000 0.010 0.000 0.854 241 D CB 1.725 42.535 40.800 0.018 0.000 1.132 241 D HN -0.076 nan 8.370 nan 0.000 0.461 242 P HA -0.099 nan 4.420 nan 0.000 0.221 242 P C 0.883 178.155 177.300 -0.047 0.000 1.150 242 P CA 0.939 64.014 63.100 -0.042 0.000 0.800 242 P CB 0.542 32.218 31.700 -0.041 0.000 0.787 243 K N -1.179 119.167 120.400 -0.090 0.000 2.062 243 K HA -0.103 4.708 4.320 0.818 0.000 0.205 243 K C 2.339 178.935 176.600 -0.007 0.000 1.051 243 K CA 1.183 57.413 56.287 -0.095 0.000 0.941 243 K CB -0.545 31.850 32.500 -0.175 0.000 0.719 243 K HN 0.085 nan 8.250 nan 0.000 0.440 244 Y N 1.191 121.473 120.300 -0.030 0.000 2.224 244 Y HA -0.163 4.875 4.550 0.814 0.000 0.289 244 Y C 2.179 178.043 175.900 -0.061 0.000 1.146 244 Y CA 0.330 58.412 58.100 -0.030 0.000 1.182 244 Y CB -0.718 37.736 38.460 -0.009 0.000 0.983 244 Y HN -0.002 nan 8.280 nan 0.000 0.524 245 L N 0.202 121.477 121.223 0.086 0.000 2.042 245 L HA -0.205 4.626 4.340 0.818 0.000 0.210 245 L C 2.505 179.350 176.870 -0.040 0.000 1.076 245 L CA 2.264 57.099 54.840 -0.009 0.000 0.749 245 L CB -1.122 40.911 42.059 -0.043 0.000 0.893 245 L HN 0.269 nan 8.230 nan 0.000 0.432 246 S N -0.881 114.794 115.700 -0.042 0.000 2.399 246 S HA -0.171 4.790 4.470 0.818 0.000 0.231 246 S C 2.017 176.538 174.600 -0.133 0.000 1.022 246 S CA 1.548 59.703 58.200 -0.076 0.000 0.983 246 S CB -0.996 62.165 63.200 -0.066 0.000 0.803 246 S HN 0.537 nan 8.310 nan 0.000 0.480 247 I N 1.260 121.748 120.570 -0.137 0.000 2.353 247 I HA -0.068 4.593 4.170 0.818 0.000 0.248 247 I C 2.451 178.324 176.117 -0.408 0.000 1.119 247 I CA 0.600 61.715 61.300 -0.308 0.000 1.417 247 I CB -0.499 37.374 38.000 -0.212 0.000 1.078 247 I HN 0.170 nan 8.210 nan 0.000 0.421 248 V N 1.280 121.096 119.914 -0.163 0.000 2.282 248 V HA -0.337 4.274 4.120 0.818 0.000 0.249 248 V C 2.473 178.483 176.094 -0.140 0.000 1.057 248 V CA 2.014 64.272 62.300 -0.070 0.000 1.032 248 V CB -0.724 31.122 31.823 0.038 0.000 0.645 248 V HN 0.402 nan 8.190 nan 0.000 0.447 249 K N -0.443 119.879 120.400 -0.129 0.000 2.097 249 K HA -0.190 4.620 4.320 0.818 0.000 0.206 249 K C 2.159 178.676 176.600 -0.138 0.000 1.049 249 K CA 1.595 57.818 56.287 -0.106 0.000 0.933 249 K CB -0.199 32.250 32.500 -0.086 0.000 0.717 249 K HN 0.575 nan 8.250 nan 0.000 0.442 250 E N -0.148 119.914 120.200 -0.229 0.000 2.051 250 E HA -0.195 4.646 4.350 0.818 0.000 0.192 250 E C 1.868 178.365 176.600 -0.172 0.000 0.991 250 E CA 1.357 57.614 56.400 -0.239 0.000 0.799 250 E CB -0.107 29.371 29.700 -0.370 0.000 0.748 250 E HN 0.329 nan 8.360 nan 0.000 0.449 251 Y N 0.148 120.281 120.300 -0.277 0.000 2.314 251 Y HA -0.003 5.036 4.550 0.816 0.000 0.293 251 Y C 2.260 177.994 175.900 -0.278 0.000 1.129 251 Y CA 0.487 58.347 58.100 -0.399 0.000 1.201 251 Y CB -0.815 37.006 38.460 -1.064 0.000 0.999 251 Y HN 0.028 nan 8.280 nan 0.000 0.541 252 A N 0.018 122.802 122.820 -0.061 0.000 2.070 252 A HA -0.156 4.654 4.320 0.818 0.000 0.220 252 A C 1.794 179.390 177.584 0.020 0.000 1.159 252 A CA 1.672 53.727 52.037 0.030 0.000 0.656 252 A CB -0.425 18.591 19.000 0.028 0.000 0.800 252 A HN 0.426 nan 8.150 nan 0.000 0.453 253 N N -0.674 118.030 118.700 0.006 0.000 2.187 253 N HA 0.048 5.279 4.740 0.818 0.000 0.212 253 N C -0.954 174.572 175.510 0.027 0.000 1.152 253 N CA 0.210 53.264 53.050 0.008 0.000 0.872 253 N CB 0.782 39.262 38.487 -0.012 0.000 1.025 253 N HN 0.339 nan 8.380 nan 0.000 0.514 254 D N 0.552 120.990 120.400 0.064 0.000 2.337 254 D HA 0.133 5.264 4.640 0.818 0.000 0.238 254 D C 0.700 177.081 176.300 0.135 0.000 1.331 254 D CA -0.155 53.896 54.000 0.084 0.000 0.967 254 D CB 0.775 41.630 40.800 0.093 0.000 1.382 254 D HN -0.112 nan 8.370 nan 0.000 0.549 255 Q N 0.966 120.810 119.800 0.072 0.000 2.096 255 Q HA -0.175 4.656 4.340 0.818 0.000 0.204 255 Q C 0.924 176.919 176.000 -0.007 0.000 0.982 255 Q CA 1.667 57.498 55.803 0.047 0.000 0.850 255 Q CB 0.213 28.888 28.738 -0.104 0.000 0.901 255 Q HN 0.438 nan 8.270 nan 0.000 0.422 256 D N 0.508 120.887 120.400 -0.036 0.000 2.117 256 D HA -0.183 4.948 4.640 0.818 0.000 0.197 256 D C 1.796 178.162 176.300 0.111 0.000 0.987 256 D CA 1.176 55.167 54.000 -0.015 0.000 0.829 256 D CB 0.081 40.875 40.800 -0.010 0.000 0.961 256 D HN -0.073 nan 8.370 nan 0.000 0.460 257 K N -0.452 120.039 120.400 0.151 0.000 2.057 257 K HA -0.127 4.684 4.320 0.818 0.000 0.207 257 K C 1.936 178.686 176.600 0.249 0.000 1.049 257 K CA 1.052 57.465 56.287 0.211 0.000 0.931 257 K CB -0.932 31.715 32.500 0.244 0.000 0.714 257 K HN 0.221 nan 8.250 nan 0.000 0.440 258 F N 0.231 120.239 119.950 0.095 0.000 2.095 258 F HA -0.140 4.876 4.527 0.814 0.000 0.298 258 F C 1.635 177.511 175.800 0.127 0.000 1.104 258 F CA 1.360 59.237 58.000 -0.206 0.000 1.232 258 F CB -0.647 38.264 39.000 -0.148 0.000 0.987 258 F HN 0.005 nan 8.300 nan 0.000 0.475 259 F N 1.270 121.038 119.950 -0.304 0.000 2.095 259 F HA -0.159 4.861 4.527 0.820 0.000 0.298 259 F C 2.436 178.121 175.800 -0.191 0.000 1.104 259 F CA 1.724 59.527 58.000 -0.328 0.000 1.232 259 F CB -1.060 37.868 39.000 -0.119 0.000 0.987 259 F HN -0.016 nan 8.300 nan 0.000 0.475 260 K N -0.323 120.139 120.400 0.103 0.000 2.057 260 K HA -0.154 4.657 4.320 0.818 0.000 0.206 260 K C 1.709 178.320 176.600 0.018 0.000 1.050 260 K CA 1.558 57.880 56.287 0.058 0.000 0.935 260 K CB -0.241 32.305 32.500 0.077 0.000 0.715 260 K HN 0.121 nan 8.250 nan 0.000 0.439 261 D N 0.258 120.671 120.400 0.021 0.000 2.123 261 D HA -0.128 5.003 4.640 0.818 0.000 0.200 261 D C 1.580 177.860 176.300 -0.033 0.000 0.976 261 D CA 0.733 54.752 54.000 0.031 0.000 0.831 261 D CB -0.203 40.680 40.800 0.139 0.000 0.974 261 D HN 0.054 nan 8.370 nan 0.000 0.469 262 F N 1.247 121.032 119.950 -0.276 0.000 2.134 262 F HA -0.228 4.790 4.527 0.818 0.000 0.299 262 F C 2.530 178.232 175.800 -0.163 0.000 1.097 262 F CA 1.554 59.390 58.000 -0.273 0.000 1.264 262 F CB -0.265 38.389 39.000 -0.577 0.000 1.001 262 F HN -0.133 nan 8.300 nan 0.000 0.479 263 S N -0.018 115.651 115.700 -0.052 0.000 2.359 263 S HA -0.238 4.723 4.470 0.818 0.000 0.224 263 S C 2.114 176.668 174.600 -0.077 0.000 1.035 263 S CA 1.757 59.928 58.200 -0.049 0.000 1.018 263 S CB -0.372 62.810 63.200 -0.030 0.000 0.876 263 S HN 0.486 nan 8.310 nan 0.000 0.448 264 K N 0.664 121.020 120.400 -0.073 0.000 2.026 264 K HA 0.020 4.831 4.320 0.818 0.000 0.208 264 K C 2.451 178.996 176.600 -0.092 0.000 1.048 264 K CA 1.226 57.474 56.287 -0.065 0.000 0.929 264 K CB -0.400 32.079 32.500 -0.035 0.000 0.713 264 K HN 0.442 nan 8.250 nan 0.000 0.439 265 A N 0.725 123.466 122.820 -0.131 0.000 1.930 265 A HA -0.143 4.668 4.320 0.818 0.000 0.217 265 A C 1.957 179.447 177.584 -0.155 0.000 1.175 265 A CA 1.027 52.983 52.037 -0.135 0.000 0.627 265 A CB -0.542 18.370 19.000 -0.148 0.000 0.815 265 A HN 0.294 nan 8.150 nan 0.000 0.443 266 F N 0.630 120.283 119.950 -0.496 0.000 2.163 266 F HA -0.054 4.961 4.527 0.813 0.000 0.297 266 F C 2.194 177.889 175.800 -0.175 0.000 1.094 266 F CA 1.732 59.467 58.000 -0.442 0.000 1.290 266 F CB -0.277 38.262 39.000 -0.768 0.000 1.017 266 F HN 0.439 nan 8.300 nan 0.000 0.483 267 E N 0.388 120.526 120.200 -0.104 0.000 2.058 267 E HA -0.311 4.530 4.350 0.818 0.000 0.194 267 E C 2.362 178.869 176.600 -0.156 0.000 0.997 267 E CA 1.622 57.947 56.400 -0.125 0.000 0.801 267 E CB -0.275 29.380 29.700 -0.076 0.000 0.746 267 E HN 0.412 nan 8.360 nan 0.000 0.450 268 K N 0.339 120.662 120.400 -0.128 0.000 2.063 268 K HA -0.203 4.608 4.320 0.818 0.000 0.208 268 K C 2.349 178.869 176.600 -0.133 0.000 1.048 268 K CA 1.322 57.540 56.287 -0.116 0.000 0.928 268 K CB -0.243 32.212 32.500 -0.076 0.000 0.713 268 K HN 0.178 nan 8.250 nan 0.000 0.442 269 L N 1.156 122.312 121.223 -0.112 0.000 2.012 269 L HA -0.169 4.662 4.340 0.818 0.000 0.210 269 L C 1.892 178.692 176.870 -0.117 0.000 1.073 269 L CA 1.512 56.321 54.840 -0.052 0.000 0.748 269 L CB -0.397 41.672 42.059 0.016 0.000 0.891 269 L HN 0.186 nan 8.230 nan 0.000 0.431 270 L N -0.662 120.433 121.223 -0.214 0.000 2.376 270 L HA -0.068 4.763 4.340 0.818 0.000 0.219 270 L C 2.170 178.975 176.870 -0.109 0.000 1.133 270 L CA 1.352 56.093 54.840 -0.165 0.000 0.816 270 L CB -0.754 41.174 42.059 -0.218 0.000 0.933 270 L HN 0.404 nan 8.230 nan 0.000 0.449 271 E N -1.694 118.423 120.200 -0.138 0.000 2.489 271 E HA 0.031 4.872 4.350 0.818 0.000 0.204 271 E C -0.114 176.348 176.600 -0.230 0.000 1.006 271 E CA -0.317 56.033 56.400 -0.083 0.000 0.936 271 E CB 0.434 30.135 29.700 0.003 0.000 1.002 271 E HN 0.307 nan 8.360 nan 0.000 0.488 272 D N 0.700 120.842 120.400 -0.431 0.000 2.533 272 D HA 0.024 5.155 4.640 0.818 0.000 0.236 272 D C 1.203 176.846 176.300 -1.094 0.000 1.137 272 D CA 1.511 54.924 54.000 -0.979 0.000 0.867 272 D CB 1.076 41.043 40.800 -1.388 0.000 1.170 272 D HN 0.352 nan 8.370 nan 0.000 0.474 273 G N 2.095 110.327 108.800 -0.948 0.000 2.217 273 G HA2 -0.253 4.198 3.960 0.818 0.000 0.246 273 G HA3 -0.253 4.198 3.960 0.818 0.000 0.246 273 G C 0.435 175.228 174.900 -0.178 0.000 0.990 273 G CA -0.137 44.765 45.100 -0.329 0.000 0.627 273 G HN 0.521 nan 8.290 nan 0.000 0.522 274 I N 2.059 122.470 120.570 -0.266 0.000 2.359 274 I HA 0.408 5.069 4.170 0.818 0.000 0.294 274 I C 0.101 175.962 176.117 -0.427 0.000 0.987 274 I CA -0.544 60.525 61.300 -0.384 0.000 1.225 274 I CB 1.807 39.501 38.000 -0.510 0.000 1.366 274 I HN -0.035 nan 8.210 nan 0.000 0.466 275 T N 6.465 120.767 114.554 -0.421 0.000 2.733 275 T HA 0.422 5.263 4.350 0.818 0.000 0.294 275 T C -0.416 174.044 174.700 -0.400 0.000 0.956 275 T CA -0.194 61.734 62.100 -0.286 0.000 0.987 275 T CB 0.028 68.794 68.868 -0.170 0.000 0.920 275 T HN 0.111 nan 8.240 nan 0.000 0.470 276 F N 4.422 124.327 119.950 -0.074 0.000 2.405 276 F HA 0.376 5.393 4.527 0.816 0.000 0.355 276 F C -1.614 174.149 175.800 -0.061 0.000 1.121 276 F CA -2.533 55.421 58.000 -0.078 0.000 1.112 276 F CB 0.291 39.219 39.000 -0.119 0.000 1.126 276 F HN 0.356 nan 8.300 nan 0.000 0.481 277 P HA 0.076 nan 4.420 nan 0.000 0.266 277 P C 0.809 178.138 177.300 0.049 0.000 1.193 277 P CA 0.119 63.249 63.100 0.050 0.000 0.770 277 P CB 0.566 32.290 31.700 0.040 0.000 0.836 278 K N 2.019 122.434 120.400 0.024 0.000 2.211 278 K HA -0.178 4.633 4.320 0.818 0.000 0.204 278 K C 1.003 177.603 176.600 -0.001 0.000 1.047 278 K CA 2.193 58.485 56.287 0.008 0.000 0.935 278 K CB -1.238 31.262 32.500 0.001 0.000 0.728 278 K HN 0.806 nan 8.250 nan 0.000 0.452 279 D N -1.104 119.300 120.400 0.007 0.000 2.368 279 D HA 0.356 5.487 4.640 0.818 0.000 0.218 279 D C 0.496 176.801 176.300 0.008 0.000 1.112 279 D CA 0.232 54.235 54.000 0.004 0.000 0.834 279 D CB -0.449 40.357 40.800 0.010 0.000 0.953 279 D HN 0.434 nan 8.370 nan 0.000 0.505 280 A N 1.390 124.217 122.820 0.013 0.000 2.466 280 A HA 0.427 5.238 4.320 0.818 0.000 0.238 280 A C -1.969 175.580 177.584 -0.057 0.000 1.074 280 A CA -0.824 51.218 52.037 0.010 0.000 0.774 280 A CB -0.378 18.664 19.000 0.069 0.000 1.015 280 A HN 0.100 nan 8.150 nan 0.000 0.498 281 P HA 0.166 nan 4.420 nan 0.000 0.268 281 P C -0.029 177.098 177.300 -0.288 0.000 1.208 281 P CA -0.115 62.904 63.100 -0.136 0.000 0.777 281 P CB 0.341 31.969 31.700 -0.119 0.000 0.875 282 S N 2.555 118.102 115.700 -0.255 0.000 2.576 282 S HA 0.168 5.129 4.470 0.818 0.000 0.272 282 S C -2.056 172.232 174.600 -0.520 0.000 1.352 282 S CA -0.567 57.445 58.200 -0.313 0.000 1.021 282 S CB -0.836 62.245 63.200 -0.198 0.000 0.887 282 S HN 0.398 nan 8.310 nan 0.000 0.542 283 P HA 0.121 nan 4.420 nan 0.000 0.266 283 P C -0.804 176.265 177.300 -0.385 0.000 1.195 283 P CA 0.113 62.895 63.100 -0.530 0.000 0.768 283 P CB 0.175 31.659 31.700 -0.361 0.000 0.838 284 F N 2.133 121.968 119.950 -0.190 0.000 2.385 284 F HA 0.389 5.407 4.527 0.818 0.000 0.336 284 F C 0.874 176.430 175.800 -0.406 0.000 1.100 284 F CA -0.509 57.326 58.000 -0.275 0.000 1.116 284 F CB 0.210 39.007 39.000 -0.339 0.000 1.166 284 F HN 0.086 nan 8.300 nan 0.000 0.511 285 I N 4.263 124.745 120.570 -0.147 0.000 2.390 285 I HA 0.240 4.901 4.170 0.818 0.000 0.283 285 I C -0.899 175.137 176.117 -0.135 0.000 1.016 285 I CA -0.534 60.673 61.300 -0.153 0.000 1.151 285 I CB 0.566 38.525 38.000 -0.067 0.000 1.293 285 I HN 0.267 nan 8.210 nan 0.000 0.458 286 F N 5.056 125.049 119.950 0.070 0.000 2.429 286 F HA 0.306 5.322 4.527 0.816 0.000 0.348 286 F C 0.944 176.562 175.800 -0.302 0.000 1.109 286 F CA -0.516 57.349 58.000 -0.226 0.000 1.232 286 F CB 0.460 39.041 39.000 -0.697 0.000 1.157 286 F HN 0.271 nan 8.300 nan 0.000 0.564 287 K N 1.349 121.705 120.400 -0.074 0.000 2.270 287 K HA 0.252 5.063 4.320 0.818 0.000 0.276 287 K C 0.361 176.856 176.600 -0.174 0.000 1.023 287 K CA -0.493 55.751 56.287 -0.072 0.000 0.955 287 K CB 0.629 33.132 32.500 0.005 0.000 0.975 287 K HN 0.767 nan 8.250 nan 0.000 0.471 288 T N -0.565 113.991 114.554 0.003 0.000 2.813 288 T HA 0.095 4.936 4.350 0.818 0.000 0.297 288 T C 1.616 176.407 174.700 0.152 0.000 1.036 288 T CA -0.583 61.613 62.100 0.159 0.000 1.044 288 T CB 0.436 69.399 68.868 0.158 0.000 0.993 288 T HN 0.466 nan 8.240 nan 0.000 0.535 289 L N 0.123 121.470 121.223 0.208 0.000 2.042 289 L HA -0.122 4.709 4.340 0.818 0.000 0.210 289 L C 3.071 179.995 176.870 0.090 0.000 1.076 289 L CA 2.098 57.017 54.840 0.131 0.000 0.749 289 L CB -0.723 41.403 42.059 0.113 0.000 0.893 289 L HN 0.908 nan 8.230 nan 0.000 0.432 290 E N 0.546 120.800 120.200 0.090 0.000 2.058 290 E HA -0.273 4.568 4.350 0.818 0.000 0.194 290 E C 1.983 178.620 176.600 0.061 0.000 0.997 290 E CA 1.612 58.054 56.400 0.071 0.000 0.801 290 E CB 0.032 29.775 29.700 0.073 0.000 0.746 290 E HN 0.501 nan 8.360 nan 0.000 0.450 291 E N -0.169 120.069 120.200 0.063 0.000 2.204 291 E HA -0.195 4.646 4.350 0.818 0.000 0.195 291 E C 1.935 178.562 176.600 0.045 0.000 0.990 291 E CA 0.943 57.373 56.400 0.050 0.000 0.821 291 E CB 0.047 29.775 29.700 0.047 0.000 0.750 291 E HN 0.388 nan 8.360 nan 0.000 0.477 292 Q N -0.843 118.987 119.800 0.049 0.000 2.392 292 Q HA 0.097 4.928 4.340 0.818 0.000 0.203 292 Q C 0.882 176.907 176.000 0.041 0.000 0.917 292 Q CA 0.361 56.190 55.803 0.043 0.000 0.939 292 Q CB 0.940 29.704 28.738 0.044 0.000 1.063 292 Q HN 0.347 nan 8.270 nan 0.000 0.516 293 G N 1.065 109.890 108.800 0.043 0.000 2.176 293 G HA2 -0.273 4.178 3.960 0.818 0.000 0.252 293 G HA3 -0.273 4.178 3.960 0.818 0.000 0.252 293 G C -0.054 174.869 174.900 0.039 0.000 1.024 293 G CA 0.193 45.316 45.100 0.039 0.000 0.755 293 G HN 0.220 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.251 121.223 0.046 0.000 2.949 294 L HA 0.000 4.831 4.340 0.818 0.000 0.249 294 L CA 0.000 54.867 54.840 0.045 0.000 0.813 294 L CB 0.000 42.089 42.059 0.049 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502