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 1o1d_1_Y DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.388 121.567 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.117 4.350 0.004 0.000 0.222 2 E C 1.033 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.070 56.400 -0.063 0.000 0.902 2 E CB -0.204 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.151 118.212 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.655 4.640 0.004 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.065 0.000 0.821 3 D CB -0.486 40.227 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.357 121.579 120.200 0.037 0.000 2.085 4 E HA -0.227 4.125 4.350 0.004 0.000 0.194 4 E C 1.351 177.998 176.600 0.079 0.000 0.994 4 E CA 2.188 58.629 56.400 0.067 0.000 0.801 4 E CB 0.037 29.765 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.979 112.609 114.554 0.056 0.000 2.851 5 T HA -0.034 4.318 4.350 0.004 0.000 0.262 5 T C 1.970 176.765 174.700 0.159 0.000 1.043 5 T CA 1.440 63.578 62.100 0.063 0.000 1.140 5 T CB -0.624 68.246 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.221 116.858 114.554 0.139 0.000 3.035 6 T HA 0.386 4.738 4.350 0.004 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.506 62.734 62.100 0.213 0.000 1.119 6 T CB -0.459 68.357 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.748 124.689 122.820 0.202 0.000 2.409 7 A HA 0.579 4.901 4.320 0.004 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.395 51.743 52.037 0.167 0.000 0.790 7 A CB 0.035 19.190 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.371 123.653 121.223 0.099 0.000 2.344 8 L HA 0.635 4.977 4.340 0.004 0.000 0.272 8 L C -0.659 176.216 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.702 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.275 121.180 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.361 4.120 0.004 0.000 0.295 9 V C -0.813 175.359 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.911 33.409 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.421 123.774 119.300 0.089 0.000 2.316 10 C HA 0.653 5.115 4.460 0.004 0.000 0.324 10 C C -0.522 174.557 174.990 0.148 0.000 1.226 10 C CA -0.458 58.645 59.018 0.142 0.000 1.450 10 C CB 0.264 28.039 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.339 120.400 0.218 0.000 2.412 11 D HA 0.269 4.911 4.640 0.004 0.000 0.224 11 D C -0.293 176.057 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.165 0.000 0.850 11 D CB 0.539 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.644 118.700 0.077 0.000 2.408 12 N HA 0.430 5.172 4.740 0.004 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.230 52.830 53.050 0.017 0.000 0.952 12 N CB 1.799 40.323 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.050 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.227 3.960 0.004 0.000 0.307 13 G HA3 0.265 4.227 3.960 0.004 0.000 0.307 13 G C 0.485 175.363 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.819 114.875 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.480 4.470 0.004 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.431 59.630 58.200 -0.003 0.000 0.965 14 S CB 0.055 63.237 63.200 -0.030 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.068 108.894 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.325 3.960 0.004 0.000 0.201 15 G HA3 0.363 4.325 3.960 0.004 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.208 122.407 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.981 4.340 0.004 0.000 0.269 16 L C -0.357 176.388 176.870 -0.207 0.000 1.005 16 L CA -1.168 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.816 43.844 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.171 121.823 119.914 -0.436 0.000 2.539 17 V HA 0.502 4.624 4.120 0.004 0.000 0.292 17 V C -0.177 175.711 176.094 -0.343 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.796 33.045 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.954 123.254 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.201 4.320 0.004 0.000 0.259 18 K C -0.478 176.038 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.974 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.096 123.767 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.282 4.320 0.004 0.000 0.290 19 A C -0.579 176.944 177.584 -0.102 0.000 1.126 19 A CA -0.203 51.847 52.037 0.021 0.000 0.695 19 A CB 1.685 20.698 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.320 107.495 108.800 0.025 0.000 2.352 20 G HA2 0.504 4.466 3.960 0.004 0.000 0.283 20 G HA3 0.504 4.466 3.960 0.004 0.000 0.283 20 G C -1.666 173.145 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.317 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.372 121.522 119.950 0.334 0.000 2.443 21 F HA 0.700 5.229 4.527 0.004 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.045 58.080 58.000 0.208 0.000 1.013 21 F CB 2.062 41.141 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.983 124.928 122.820 0.208 0.000 2.520 22 A HA 0.462 4.785 4.320 0.004 0.000 0.245 22 A C 1.121 178.788 177.584 0.139 0.000 1.072 22 A CA 0.934 53.005 52.037 0.055 0.000 0.761 22 A CB -0.676 18.354 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.065 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.793 3.960 0.004 0.000 0.202 23 G HA3 -0.169 3.793 3.960 0.004 0.000 0.202 23 G C 0.044 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.413 121.965 120.400 0.254 0.000 2.364 24 D HA 0.250 4.893 4.640 0.004 0.000 0.236 24 D C 0.597 177.077 176.300 0.301 0.000 1.221 24 D CA 0.159 54.323 54.000 0.273 0.000 0.891 24 D CB 0.642 41.649 40.800 0.345 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.796 119.733 120.400 0.214 0.000 2.333 25 D HA 0.176 4.818 4.640 0.004 0.000 0.208 25 D C 0.179 176.618 176.300 0.232 0.000 0.984 25 D CA 0.489 54.607 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.114 0.000 0.935 25 D HN 0.354 nan 8.370 nan 0.000 0.521 26 A N 1.032 123.925 122.820 0.122 0.000 2.606 26 A HA 0.504 4.827 4.320 0.004 0.000 0.293 26 A C -2.713 174.418 177.584 -0.755 0.000 1.082 26 A CA -1.179 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.482 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.173 177.047 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.270 63.100 -1.557 0.000 0.763 27 P CB 0.893 31.635 31.700 -1.596 0.000 0.810 28 R N 3.302 123.533 120.500 -0.448 0.000 2.148 28 R HA 0.111 4.453 4.340 0.004 0.000 0.223 28 R C 0.396 176.606 176.300 -0.149 0.000 1.088 28 R CA 1.095 57.093 56.100 -0.171 0.000 0.985 28 R CB -0.306 30.000 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.445 122.262 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.958 4.320 0.004 0.000 0.299 29 A C -1.544 176.040 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.965 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.730 122.710 119.914 0.110 0.000 2.623 30 V HA 0.816 4.939 4.120 0.004 0.000 0.304 30 V C -0.967 175.295 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.062 0.000 0.882 30 V CB 0.862 32.670 31.823 -0.024 0.000 1.002 30 V HN 1.173 nan 8.190 nan 0.000 0.424 31 F N 3.587 123.520 119.950 -0.029 0.000 2.703 31 F HA 0.826 5.356 4.527 0.004 0.000 0.308 31 F C -3.137 172.645 175.800 -0.030 0.000 1.126 31 F CA -2.420 55.570 58.000 -0.017 0.000 0.959 31 F CB 1.339 40.342 39.000 0.005 0.000 1.297 31 F HN 0.316 nan 8.300 nan 0.000 0.441 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.258 176.998 177.300 -0.073 0.000 1.209 32 P CA 0.015 63.110 63.100 -0.009 0.000 0.776 32 P CB 1.410 33.100 31.700 -0.017 0.000 0.876 33 S N 2.340 117.932 115.700 -0.179 0.000 3.548 33 S HA 0.262 4.734 4.470 0.004 0.000 0.195 33 S C 0.330 174.722 174.600 -0.347 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.355 120.728 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.843 4.170 0.004 0.000 0.310 34 I C -0.479 175.506 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.557 121.360 119.914 -0.184 0.000 2.532 35 V HA 0.627 4.749 4.120 0.004 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.438 61.799 62.300 -0.105 0.000 0.876 35 V CB 1.745 33.512 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.128 111.918 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.667 3.960 0.004 0.000 0.326 36 G HA3 0.705 4.667 3.960 0.004 0.000 0.326 36 G C -0.828 174.110 174.900 0.062 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.276 122.798 120.500 0.037 0.000 2.435 37 R HA 0.437 4.780 4.340 0.004 0.000 0.308 37 R C -2.454 173.867 176.300 0.036 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.891 32.192 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.237 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.123 63.254 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.105 0.000 0.790 39 R N 2.026 122.482 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.273 4.340 0.004 0.000 0.224 39 R C 0.241 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.053 56.994 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.137 117.943 119.070 0.017 0.000 2.928 40 H HA 0.237 4.795 4.556 0.004 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.190 30.958 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.115 121.000 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.929 4.340 0.004 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.760 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.474 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.265 108.574 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.363 3.960 0.004 0.000 0.293 42 G HA3 0.401 4.363 3.960 0.004 0.000 0.293 42 G C -1.408 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.653 nan 8.290 nan 0.000 0.535 43 V N -2.793 117.149 119.914 0.047 0.000 3.130 43 V HA 0.901 5.023 4.120 0.004 0.000 0.310 43 V C 0.014 176.138 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.479 121.116 119.600 0.061 0.000 2.291 44 M HA 0.459 4.941 4.480 0.004 0.000 0.324 44 M C -0.037 176.284 176.300 0.035 0.000 1.148 44 M CA -0.654 54.674 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.518 122.447 119.914 0.025 0.000 2.434 45 V HA 0.256 4.378 4.120 0.004 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.689 64.001 62.300 0.020 0.000 1.089 45 V CB -0.353 31.478 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.469 113.281 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.727 3.960 0.004 0.000 0.235 46 G HA3 -0.236 3.727 3.960 0.004 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.617 119.600 0.027 0.000 2.494 47 M HA 0.682 5.164 4.480 0.004 0.000 0.300 47 M C 1.098 177.411 176.300 0.021 0.000 1.189 47 M CA 0.494 55.810 55.300 0.028 0.000 0.982 47 M CB 1.424 34.051 32.600 0.045 0.000 1.534 47 M HN 0.383 nan 8.290 nan 0.000 0.488 48 G N -0.101 108.706 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.282 3.960 0.004 0.000 0.304 48 G HA3 0.320 4.282 3.960 0.004 0.000 0.304 48 G C -0.815 174.088 174.900 0.004 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.209 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.413 4.340 0.004 0.000 0.290 49 Q C -0.226 175.752 176.000 -0.037 0.000 1.049 49 Q CA 0.815 56.618 55.803 -0.001 0.000 0.923 49 Q CB 0.864 29.603 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.699 123.067 120.400 -0.054 0.000 2.345 50 K HA 0.090 4.412 4.320 0.004 0.000 0.255 50 K C 0.432 176.958 176.600 -0.125 0.000 0.934 50 K CA -0.321 55.866 56.287 -0.167 0.000 0.801 50 K CB 1.310 33.586 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.403 120.720 120.400 -0.139 0.000 2.289 51 D HA -0.044 4.598 4.640 0.004 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.345 54.294 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.771 113.819 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.006 4.470 0.004 0.000 0.269 52 S C -2.245 172.197 174.600 -0.263 0.000 1.153 52 S CA -0.728 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.075 64.214 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.493 120.751 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.276 4.550 0.004 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.577 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.877 121.756 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.919 4.120 0.004 0.000 0.310 54 V C 0.319 176.246 176.094 -0.277 0.000 1.090 54 V CA -0.253 61.914 62.300 -0.222 0.000 0.930 54 V CB 1.319 32.914 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.935 112.669 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.671 3.960 0.004 0.000 0.274 55 G HA3 -0.292 3.671 3.960 0.004 0.000 0.274 55 G C 0.368 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.951 46.078 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.111 4.753 4.640 0.004 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.314 55.310 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.161 120.346 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.213 4.350 0.004 0.000 0.195 57 E C 1.982 178.493 176.600 -0.148 0.000 0.990 57 E CA 0.646 57.023 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.601 123.371 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.152 4.320 0.004 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.050 53.020 52.037 -0.112 0.000 0.645 58 A CB -0.161 18.798 19.000 -0.067 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.788 120.534 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.226 4.340 0.004 0.000 0.198 59 Q C 2.337 178.295 176.000 -0.070 0.000 0.971 59 Q CA 2.431 58.194 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.232 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.344 115.309 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.349 4.470 0.004 0.000 0.231 60 S C 1.261 175.798 174.600 -0.105 0.000 1.022 60 S CA 1.158 59.313 58.200 -0.076 0.000 0.983 60 S CB -0.204 62.955 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.251 121.548 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.554 4.320 0.004 0.000 0.210 61 K C 1.691 178.198 176.600 -0.154 0.000 1.048 61 K CA -0.245 55.919 56.287 -0.204 0.000 1.167 61 K CB 0.225 32.486 32.500 -0.399 0.000 0.892 61 K HN 0.539 nan 8.250 nan 0.000 0.480 62 R N -0.328 120.112 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.273 4.340 0.004 0.000 0.232 62 R C 1.803 178.080 176.300 -0.038 0.000 1.117 62 R CA 1.496 57.556 56.100 -0.067 0.000 0.981 62 R CB -0.616 29.660 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.454 111.236 108.800 -0.032 0.000 2.448 63 G HA2 -0.176 3.787 3.960 0.004 0.000 0.219 63 G HA3 -0.176 3.787 3.960 0.004 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.929 46.025 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.185 118.384 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.663 4.170 0.004 0.000 0.337 64 I C -0.150 175.984 176.117 0.029 0.000 1.359 64 I CA -0.389 60.941 61.300 0.050 0.000 1.098 64 I CB 0.181 38.212 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.590 121.808 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.985 4.340 0.004 0.000 0.261 65 L C -0.281 176.580 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.032 44.079 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.160 114.385 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.912 4.350 0.004 0.000 0.290 66 T C -0.228 174.464 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.684 69.541 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.238 124.453 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.824 4.340 0.004 0.000 0.275 67 L C 0.437 177.299 176.870 -0.013 0.000 1.115 67 L CA -0.326 54.493 54.840 -0.035 0.000 0.820 67 L CB 0.849 42.889 42.059 -0.032 0.000 1.135 67 L HN 0.655 nan 8.230 nan 0.000 0.445 68 K N 2.966 123.325 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.703 4.320 0.004 0.000 0.252 68 K C -1.611 174.935 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.254 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.226 122.471 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.726 4.550 0.005 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.148 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.923 39.312 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.109 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.433 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.261 0.000 0.775 71 I N 0.201 120.689 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.337 4.170 0.004 0.000 0.280 71 I C 0.255 176.306 176.117 -0.109 0.000 1.027 71 I CA -0.568 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.248 39.170 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.026 126.152 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.536 4.350 0.004 0.000 0.281 72 E C -0.399 176.133 176.600 -0.112 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.530 30.143 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.232 121.272 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.340 4.556 0.005 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.099 57.126 56.048 -0.036 0.000 1.144 73 H CB -1.420 28.316 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.159 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.649 3.960 0.004 0.000 0.251 74 G HA3 -0.313 3.649 3.960 0.004 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.276 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.629 122.218 120.570 0.032 0.000 2.385 75 I HA 0.440 4.612 4.170 0.004 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.600 59.703 61.300 0.005 0.000 1.265 75 I CB 1.258 39.285 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.640 126.088 120.570 -0.203 0.000 2.505 76 I HA 0.023 4.195 4.170 0.004 0.000 0.287 76 I C 1.314 177.141 176.117 -0.484 0.000 1.104 76 I CA 0.408 61.414 61.300 -0.491 0.000 1.387 76 I CB 0.520 37.937 38.000 -0.972 0.000 1.404 76 I HN 0.621 nan 8.210 nan 0.000 0.528 77 T N 3.560 117.894 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.391 4.350 0.004 0.000 0.250 77 T C 0.602 175.149 174.700 -0.256 0.000 1.052 77 T CA 0.506 62.472 62.100 -0.223 0.000 1.125 77 T CB -0.066 68.727 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.163 118.334 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.971 4.740 0.004 0.000 0.267 78 N C -0.598 174.732 175.510 -0.300 0.000 0.998 78 N CA -0.697 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.742 39.162 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.696 4.660 0.003 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.105 57.453 57.345 0.004 0.000 1.306 79 W CB 0.234 29.726 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.623 121.117 120.400 0.157 0.000 2.091 80 D HA -0.181 4.461 4.640 0.004 0.000 0.199 80 D C 1.076 177.399 176.300 0.039 0.000 0.980 80 D CA 1.532 55.593 54.000 0.102 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.011 120.375 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.537 4.640 0.004 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.486 54.440 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.471 119.931 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.435 4.480 0.004 0.000 0.264 82 M C 1.878 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.321 56.320 55.300 -0.502 0.000 1.142 82 M CB -0.146 32.029 32.600 -0.707 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.971 120.200 0.004 0.000 2.160 83 E HA -0.258 4.094 4.350 0.004 0.000 0.195 83 E C 1.852 178.692 176.600 0.399 0.000 0.991 83 E CA 1.353 58.011 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.392 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.199 120.698 120.400 0.166 0.000 2.002 84 K HA -0.120 4.202 4.320 0.004 0.000 0.209 84 K C 2.209 178.903 176.600 0.158 0.000 1.048 84 K CA 1.612 57.984 56.287 0.142 0.000 0.930 84 K CB -0.126 32.388 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.307 120.261 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.886 4.170 0.004 0.000 0.248 85 I C 2.082 178.250 176.117 0.086 0.000 1.115 85 I CA 0.949 62.255 61.300 0.010 0.000 1.392 85 I CB -0.321 37.563 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.847 122.157 121.300 0.017 0.000 2.355 86 W HA -0.204 4.458 4.660 0.004 0.000 0.309 86 W C 2.680 178.953 176.519 -0.411 0.000 1.206 86 W CA 1.625 58.762 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.867 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.404 117.869 119.070 0.338 0.000 2.319 87 H HA -0.265 4.293 4.556 0.004 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.061 56.048 0.526 0.000 1.285 87 H CB -0.445 29.672 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.637 118.658 119.070 0.375 0.000 2.352 88 H HA -0.118 4.440 4.556 0.004 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.341 58.517 56.048 0.214 0.000 1.311 88 H CB -0.292 29.547 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.082 114.653 114.554 0.028 0.000 2.737 89 T HA -0.124 4.229 4.350 0.004 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.483 63.546 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.470 120.307 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.615 4.527 0.004 0.000 0.295 90 F C 2.247 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.399 58.162 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.299 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.100 120.227 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.503 4.550 0.004 0.000 0.293 91 Y C 1.830 177.696 175.900 -0.056 0.000 1.123 91 Y CA 1.263 59.354 58.100 -0.015 0.000 1.201 91 Y CB -0.870 37.557 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.271 117.420 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.692 4.740 0.004 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.408 53.367 53.050 -0.151 0.000 0.890 92 N CB 0.078 38.368 38.487 -0.328 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.242 120.200 -0.358 0.000 2.015 93 E HA -0.013 4.340 4.350 0.004 0.000 0.191 93 E C 1.800 178.341 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.083 29.432 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.279 120.906 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.532 4.340 0.004 0.000 0.223 94 L C 0.558 177.473 176.870 0.074 0.000 1.113 94 L CA -0.000 54.848 54.840 0.014 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.099 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.075 120.443 120.500 0.030 0.000 3.758 95 R HA -0.152 4.190 4.340 0.004 0.000 0.299 95 R C -0.028 176.312 176.300 0.068 0.000 1.182 95 R CA 0.680 56.817 56.100 0.061 0.000 0.809 95 R CB -2.298 28.036 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.982 116.938 119.914 0.011 0.000 2.973 96 V HA 0.842 4.964 4.120 0.004 0.000 0.314 96 V C 0.655 176.694 176.094 -0.092 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.579 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.302 126.118 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.012 4.320 0.004 0.000 0.298 97 A C -1.082 176.412 177.584 -0.150 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.603 19.649 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.691 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.041 63.786 63.100 -0.593 0.000 0.800 98 P CB 0.201 31.166 31.700 -1.226 0.000 0.787 99 E N 1.066 121.195 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.211 4.350 0.004 0.000 0.201 99 E C 1.071 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.715 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.722 120.877 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.415 4.350 0.004 0.000 0.211 100 E C -0.535 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.467 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.496 120.463 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.966 4.556 0.004 0.000 0.344 101 H C -2.580 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.224 56.048 -0.177 0.000 1.216 101 H CB 2.313 31.982 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.102 62.703 63.100 -0.490 0.000 0.776 102 P CB 0.744 31.780 31.700 -1.106 0.000 0.881 103 T N 3.554 118.049 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.766 4.350 0.004 0.000 0.297 103 T C -0.387 174.490 174.700 0.296 0.000 1.015 103 T CA -0.437 61.699 62.100 0.058 0.000 0.963 103 T CB 0.222 69.044 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.461 126.879 121.223 0.325 0.000 2.264 104 L HA 0.628 4.970 4.340 0.004 0.000 0.289 104 L C -1.041 175.887 176.870 0.098 0.000 1.044 104 L CA -0.538 54.459 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.542 124.814 121.223 0.082 0.000 2.331 105 L HA 0.688 5.031 4.340 0.004 0.000 0.268 105 L C 0.120 177.014 176.870 0.041 0.000 1.015 105 L CA -0.713 54.151 54.840 0.040 0.000 0.807 105 L CB 2.182 44.243 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.443 114.554 0.059 0.000 2.908 106 T HA 0.646 4.998 4.350 0.004 0.000 0.290 106 T C -0.723 174.013 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.192 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.088 121.308 120.200 0.033 0.000 2.393 107 E HA 0.733 5.086 4.350 0.004 0.000 0.265 107 E C -0.606 175.999 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.044 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.996 123.822 122.820 0.009 0.000 2.287 108 A HA 0.382 4.704 4.320 0.004 0.000 0.273 108 A C -1.756 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.357 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.146 18.866 19.000 0.019 0.000 1.069 108 A HN 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.221 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.616 64.552 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.398 118.800 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.616 4.340 0.004 0.000 0.259 110 L C 0.255 177.150 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.405 41.670 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.289 121.015 118.700 0.042 0.000 2.440 111 N HA 0.086 4.828 4.740 0.004 0.000 0.265 111 N C -2.309 173.256 175.510 0.093 0.000 1.239 111 N CA -1.024 52.071 53.050 0.076 0.000 0.909 111 N CB 0.595 39.130 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.417 177.758 177.300 0.068 0.000 1.183 112 P CA 0.099 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.954 123.370 120.400 0.026 0.000 2.144 113 K HA -0.278 4.044 4.320 0.004 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.072 58.264 56.287 -0.157 0.000 0.927 113 K CB -0.571 31.739 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.558 124.306 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.160 4.320 0.004 0.000 0.218 114 A C 1.721 179.282 177.584 -0.038 0.000 1.169 114 A CA 1.594 53.579 52.037 -0.087 0.000 0.635 114 A CB -0.358 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.454 118.293 118.700 0.079 0.000 2.171 115 N HA -0.091 4.651 4.740 0.004 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.328 54.518 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.807 120.500 0.150 0.000 2.081 116 R HA -0.054 4.288 4.340 0.004 0.000 0.235 116 R C 1.452 177.817 176.300 0.108 0.000 1.131 116 R CA 1.304 57.496 56.100 0.154 0.000 0.960 116 R CB 0.012 30.431 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.040 120.188 120.200 0.047 0.000 2.110 117 E HA -0.218 4.134 4.350 0.004 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.054 57.475 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.928 120.400 -0.123 0.000 2.031 118 K HA -0.096 4.226 4.320 0.004 0.000 0.205 118 K C 2.172 178.675 176.600 -0.161 0.000 1.049 118 K CA 1.373 57.473 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.779 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.287 118.354 119.600 0.068 0.000 2.460 119 M HA -0.038 4.445 4.480 0.004 0.000 0.263 119 M C 1.020 177.335 176.300 0.026 0.000 1.071 119 M CA 1.662 57.123 55.300 0.268 0.000 1.096 119 M CB -0.473 32.409 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.669 115.214 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.255 4.350 0.004 0.000 0.258 120 T C 1.933 176.548 174.700 -0.142 0.000 1.043 120 T CA 1.300 63.332 62.100 -0.114 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.974 120.756 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.223 4.340 0.004 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.644 57.476 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.047 120.652 120.570 0.058 0.000 2.500 122 I HA -0.236 3.936 4.170 0.004 0.000 0.252 122 I C 2.443 178.645 176.117 0.141 0.000 1.142 122 I CA 0.401 61.779 61.300 0.130 0.000 1.451 122 I CB -0.199 37.994 38.000 0.321 0.000 1.093 122 I HN 0.183 nan 8.210 nan 0.000 0.430 123 M N -0.050 119.553 119.600 0.006 0.000 2.064 123 M HA -0.155 4.327 4.480 0.004 0.000 0.260 123 M C 2.366 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.095 57.349 55.300 -0.077 0.000 1.124 123 M CB -1.017 31.322 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.595 120.480 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.437 4.527 0.004 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.128 59.051 58.000 -0.129 0.000 1.290 124 F CB -0.707 38.037 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.275 120.200 0.186 0.000 2.250 125 E HA -0.067 4.286 4.350 0.004 0.000 0.192 125 E C 1.937 178.580 176.600 0.072 0.000 0.986 125 E CA 1.452 57.949 56.400 0.163 0.000 0.849 125 E CB -0.067 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.463 112.085 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.441 4.350 0.004 0.000 0.249 126 T C 1.284 175.850 174.700 -0.224 0.000 1.039 126 T CA -0.110 61.902 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.603 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.849 121.858 119.950 0.099 0.000 2.717 127 F HA 0.399 4.928 4.527 0.004 0.000 0.295 127 F C 1.085 176.869 175.800 -0.027 0.000 1.117 127 F CA -0.641 57.386 58.000 0.046 0.000 1.361 127 F CB -0.451 38.548 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.842 119.642 118.700 0.166 0.000 2.738 128 N HA -0.180 4.563 4.740 0.004 0.000 0.249 128 N C -0.638 174.922 175.510 0.083 0.000 1.047 128 N CA 0.579 53.711 53.050 0.138 0.000 0.707 128 N CB -1.440 37.112 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.038 117.894 119.914 0.031 0.000 2.881 129 V HA 0.422 4.544 4.120 0.004 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.607 61.650 62.300 -0.073 0.000 1.074 129 V CB 0.860 32.540 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.160 0.000 1.153 130 P CA 2.126 65.247 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.081 0.000 0.788 131 A N -1.398 121.472 122.820 0.084 0.000 2.612 131 A HA 0.738 5.060 4.320 0.004 0.000 0.293 131 A C -0.734 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.152 20.153 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.450 119.325 119.600 0.291 0.000 3.079 132 M HA 0.931 5.413 4.480 0.004 0.000 0.277 132 M C -1.069 175.589 176.300 0.596 0.000 1.317 132 M CA -0.709 54.779 55.300 0.313 0.000 0.793 132 M CB 1.389 33.871 32.600 -0.196 0.000 1.690 132 M HN 1.186 nan 8.290 nan 0.000 0.451 133 Y N -0.827 119.629 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.201 4.550 0.004 0.000 0.322 133 Y C -2.363 173.581 175.900 0.074 0.000 1.218 133 Y CA -1.094 57.096 58.100 0.149 0.000 1.116 133 Y CB 1.679 40.183 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.704 125.376 119.914 -0.404 0.000 2.350 134 V HA 0.819 4.941 4.120 0.004 0.000 0.285 134 V C 0.030 175.913 176.094 -0.353 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.928 32.669 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.770 128.524 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.154 4.320 0.004 0.000 0.302 135 A C -0.329 177.228 177.584 -0.045 0.000 1.119 135 A CA -0.549 51.461 52.037 -0.045 0.000 0.823 135 A CB 0.540 19.576 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.221 121.763 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.233 4.170 0.004 0.000 0.290 136 I C 1.433 177.526 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.323 39.281 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.200 123.975 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.123 4.340 0.004 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.002 57.793 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.440 123.231 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.126 4.320 0.004 0.000 0.221 138 A C 2.330 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.659 53.675 52.037 -0.034 0.000 0.645 138 A CB -0.832 18.130 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.218 119.681 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.898 4.120 0.004 0.000 0.248 139 V C 2.472 178.589 176.094 0.037 0.000 1.051 139 V CA 1.866 64.162 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.153 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.685 120.558 121.223 0.034 0.000 2.156 140 L HA -0.080 4.262 4.340 0.004 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.098 55.983 54.840 0.075 0.000 0.770 140 L CB -0.562 41.512 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.204 115.936 115.700 0.054 0.000 2.368 141 S HA -0.163 4.310 4.470 0.004 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.187 59.413 58.200 0.044 0.000 0.999 141 S CB -0.240 62.979 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.545 121.797 121.223 0.049 0.000 2.012 142 L HA -0.109 4.234 4.340 0.004 0.000 0.210 142 L C 2.074 178.977 176.870 0.056 0.000 1.073 142 L CA 1.790 56.657 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.029 120.308 120.300 -0.034 0.000 2.242 143 Y HA -0.147 4.405 4.550 0.004 0.000 0.291 143 Y C 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.283 59.359 58.100 -0.040 0.000 1.181 143 Y CB -0.588 37.841 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.962 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.214 4.320 0.004 0.000 0.219 144 A C 2.119 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.465 53.374 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.824 113.807 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.896 4.470 0.004 0.000 0.236 145 S C 1.332 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.040 58.200 -0.079 0.000 0.971 145 S CB -0.542 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.389 111.084 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.610 3.960 0.004 0.000 0.229 146 G HA3 -0.352 3.610 3.960 0.004 0.000 0.229 146 G C 0.348 175.193 174.900 -0.091 0.000 1.156 146 G CA 0.174 45.177 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.437 120.915 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.010 4.340 0.004 0.000 0.266 147 R C 1.116 177.449 176.300 0.056 0.000 1.157 147 R CA 0.598 56.701 56.100 0.006 0.000 1.187 147 R CB 0.350 30.646 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.825 110.740 114.554 0.017 0.000 2.975 148 T HA 0.166 4.518 4.350 0.004 0.000 0.261 148 T C 0.022 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.909 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.119 115.622 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.102 4.350 0.004 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.707 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.198 109.993 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.449 3.960 0.004 0.000 0.294 150 G HA3 0.487 4.449 3.960 0.004 0.000 0.294 150 G C -2.198 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.436 120.996 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.826 4.170 0.004 0.000 0.289 151 I C -0.829 175.280 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.790 39.753 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.882 127.788 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.393 4.120 0.004 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.581 61.720 62.300 0.001 0.000 0.900 152 V CB 1.488 33.309 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.913 126.150 121.223 0.023 0.000 2.255 153 L HA 0.585 4.927 4.340 0.004 0.000 0.289 153 L C -0.507 176.382 176.870 0.033 0.000 1.046 153 L CA 0.266 55.125 54.840 0.032 0.000 0.816 153 L CB 0.917 42.999 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.503 5.145 4.640 0.004 0.000 0.242 154 D C -1.420 174.914 176.300 0.058 0.000 1.059 154 D CA 0.020 54.052 54.000 0.053 0.000 0.830 154 D CB 1.862 42.699 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.946 117.663 115.700 0.029 0.000 2.750 155 S HA 0.682 5.154 4.470 0.004 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.733 63.930 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.226 3.960 0.004 0.000 0.194 156 G HA3 0.264 4.226 3.960 0.004 0.000 0.194 156 G C 0.248 175.148 174.900 0.001 0.000 1.417 156 G CA 0.121 45.222 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.004 120.400 0.007 0.000 2.338 157 D HA 0.161 4.803 4.640 0.004 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.336 55.335 54.000 -0.002 0.000 0.896 157 D CB 0.162 40.963 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.505 108.298 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.233 3.960 0.004 0.000 0.206 158 G HA3 0.271 4.233 3.960 0.004 0.000 0.206 158 G C 0.085 175.105 174.900 0.201 0.000 1.115 158 G CA 0.386 45.509 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.441 118.536 119.914 0.105 0.000 2.914 159 V HA 0.788 4.910 4.120 0.004 0.000 0.314 159 V C -0.599 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.494 115.948 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.108 4.350 0.004 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.182 69.986 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.670 119.719 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.071 4.556 0.004 0.000 0.354 161 H C -0.983 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.495 31.237 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.593 119.365 118.700 0.120 0.000 2.448 162 N HA 0.443 5.186 4.740 0.004 0.000 0.279 162 N C -1.687 173.822 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.342 40.829 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.148 123.043 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.582 4.120 0.004 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.470 33.226 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.427 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.071 63.120 63.100 -0.086 0.000 0.768 164 P CB 0.683 32.321 31.700 -0.103 0.000 0.856 165 I N 3.891 124.440 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.541 4.170 0.004 0.000 0.291 165 I C -0.812 175.343 176.117 0.063 0.000 1.014 165 I CA -0.871 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.627 39.607 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.549 125.858 120.300 0.015 0.000 2.326 166 Y HA 0.288 4.841 4.550 0.004 0.000 0.331 166 Y C 0.359 176.312 175.900 0.088 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.901 39.410 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.266 124.209 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.066 4.350 0.004 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.720 167 E CB -1.386 28.179 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.170 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.592 3.960 0.004 0.000 0.226 168 G HA3 -0.371 3.592 3.960 0.004 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.096 45.215 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.774 123.089 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.230 4.550 0.004 0.000 0.347 169 Y C 0.558 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.736 57.385 58.100 0.035 0.000 1.190 169 Y CB 0.455 38.952 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.032 129.614 122.820 -0.397 0.000 2.511 170 A HA 0.283 4.605 4.320 0.004 0.000 0.242 170 A C -0.535 176.598 177.584 -0.753 0.000 1.069 170 A CA -0.348 51.437 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.902 126.817 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.563 4.340 0.004 0.000 0.280 171 L C -1.020 175.505 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.975 54.840 -0.543 0.000 0.909 171 L CB 0.923 42.777 42.059 -0.341 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.278 nan 4.420 nan 0.000 0.219 172 P C 0.987 178.148 177.300 -0.232 0.000 1.158 172 P CA 1.805 64.773 63.100 -0.220 0.000 0.895 172 P CB -0.219 31.475 31.700 -0.009 0.000 0.792 173 H N -1.720 117.337 119.070 -0.022 0.000 2.553 173 H HA 0.465 5.023 4.556 0.003 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.826 56.867 56.048 -0.012 0.000 1.150 173 H CB -0.411 29.351 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.275 4.597 4.320 0.004 0.000 0.237 174 A C 0.869 178.368 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.336 122.817 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.238 4.170 0.004 0.000 0.286 175 I C -0.095 176.015 176.117 -0.012 0.000 1.175 175 I CA 0.772 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.556 38.513 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.009 126.623 119.600 0.024 0.000 2.464 176 M HA 0.474 4.956 4.480 0.004 0.000 0.308 176 M C -0.589 175.720 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.247 34.834 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.377 122.831 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.072 4.340 0.004 0.000 0.301 177 R C -2.105 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.669 31.808 30.300 -0.269 0.000 1.170 177 R HN 0.643 nan 8.270 nan 0.000 0.446 178 L N 4.256 125.314 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.728 4.340 0.004 0.000 0.273 178 L C -1.192 175.532 176.870 -0.244 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.744 43.709 42.059 -0.157 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.840 126.075 120.400 -0.275 0.000 2.767 179 D HA 0.292 4.934 4.640 0.004 0.000 0.231 179 D C -0.687 175.511 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.278 54.000 -0.340 0.000 1.024 179 D CB -0.403 40.058 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.684 119.469 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.208 4.340 0.004 0.000 0.267 180 L C -0.940 175.896 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.074 0.000 0.866 180 L CB 1.573 43.573 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.573 125.382 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.151 4.320 0.004 0.000 0.282 181 A C 0.979 178.577 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.037 19.040 19.000 0.006 0.000 1.387 181 A HN 1.093 nan 8.150 nan 0.000 0.592 182 G N -0.513 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.788 3.960 0.004 0.000 0.220 182 G HA3 -0.174 3.788 3.960 0.004 0.000 0.220 182 G C 1.438 176.361 174.900 0.039 0.000 1.121 182 G CA 1.365 46.500 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.416 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.280 4.340 0.004 0.000 0.231 183 R C 2.199 178.496 176.300 -0.004 0.000 1.136 183 R CA 1.837 57.926 56.100 -0.018 0.000 0.948 183 R CB -0.336 29.924 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.447 120.849 120.400 0.003 0.000 2.123 184 D HA -0.187 4.456 4.640 0.004 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.070 55.079 54.000 0.016 0.000 0.833 184 D CB -0.091 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.323 121.582 121.223 0.060 0.000 2.131 185 L HA -0.086 4.256 4.340 0.004 0.000 0.210 185 L C 2.267 179.205 176.870 0.113 0.000 1.092 185 L CA 1.542 56.445 54.840 0.106 0.000 0.759 185 L CB -0.773 41.360 42.059 0.124 0.000 0.903 185 L HN 0.054 nan 8.230 nan 0.000 0.435 186 T N -1.410 113.180 114.554 0.062 0.000 2.942 186 T HA -0.097 4.255 4.350 0.004 0.000 0.265 186 T C 1.294 175.986 174.700 -0.014 0.000 1.062 186 T CA 1.183 63.288 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.024 120.387 120.400 0.020 0.000 2.277 187 D HA 0.019 4.661 4.640 0.004 0.000 0.208 187 D C 1.438 177.768 176.300 0.049 0.000 0.962 187 D CA 0.430 54.438 54.000 0.013 0.000 0.865 187 D CB -0.170 40.641 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.002 121.285 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.520 4.550 0.005 0.000 0.293 188 Y C 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.660 58.751 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.255 121.388 121.223 -0.150 0.000 2.042 189 L HA -0.184 4.158 4.340 0.004 0.000 0.210 189 L C 2.323 179.035 176.870 -0.263 0.000 1.076 189 L CA 2.227 56.918 54.840 -0.249 0.000 0.749 189 L CB -1.077 40.896 42.059 -0.143 0.000 0.893 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.328 119.795 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.183 4.480 0.004 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.778 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.873 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.229 4.320 0.004 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.518 56.287 -0.082 0.000 0.932 191 K CB -1.614 30.842 32.500 -0.074 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.055 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.118 4.170 0.004 0.000 0.266 192 I C 1.655 177.710 176.117 -0.103 0.000 1.257 192 I CA 0.820 61.959 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.514 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.449 122.667 121.223 -0.008 0.000 2.357 193 L HA 0.026 4.369 4.340 0.004 0.000 0.211 193 L C 2.638 179.763 176.870 0.426 0.000 1.075 193 L CA 2.024 56.997 54.840 0.220 0.000 0.830 193 L CB -0.517 41.627 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.649 111.103 114.554 0.330 0.000 2.904 194 T HA -0.186 4.166 4.350 0.004 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.271 63.511 62.100 0.233 0.000 1.137 194 T CB -0.379 68.595 68.868 0.177 0.000 0.879 194 T HN 0.417 nan 8.240 nan 0.000 0.467 195 E N 0.628 120.837 120.200 0.015 0.000 2.204 195 E HA -0.107 4.245 4.350 0.004 0.000 0.194 195 E C 2.315 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.252 56.624 56.400 -0.047 0.000 0.824 195 E CB -0.046 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.228 120.683 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.302 4.340 0.004 0.000 0.199 196 R C 0.210 176.279 176.300 -0.386 0.000 1.018 196 R CA 0.958 56.960 56.100 -0.164 0.000 1.036 196 R CB -0.240 30.033 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.444 109.040 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.734 3.960 0.004 0.000 0.234 197 G HA3 -0.228 3.734 3.960 0.004 0.000 0.234 197 G C -0.963 173.612 174.900 -0.543 0.000 1.135 197 G CA -0.354 44.518 45.100 -0.379 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.389 4.550 0.004 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.346 0.000 1.197 198 Y CA -1.307 56.638 58.100 -0.258 0.000 1.079 198 Y CB 1.959 40.207 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.784 116.244 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.061 4.470 0.004 0.000 0.278 199 S C -1.997 172.207 174.600 -0.661 0.000 1.172 199 S CA -0.512 57.447 58.200 -0.402 0.000 1.019 199 S CB -0.033 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.420 124.381 119.950 0.019 0.000 2.307 200 F HA 0.303 4.832 4.527 0.004 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.657 39.645 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.523 118.428 119.914 0.063 0.000 2.484 201 V HA 0.090 4.213 4.120 0.004 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.685 63.008 62.300 0.037 0.000 1.081 201 V CB -0.909 30.910 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.260 112.319 114.554 0.041 0.000 2.788 202 T HA 0.158 4.510 4.350 0.004 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.018 69.902 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.149 114.427 114.554 0.036 0.000 2.962 203 T HA 0.044 4.396 4.350 0.004 0.000 0.270 203 T C 1.939 176.662 174.700 0.038 0.000 1.088 203 T CA 1.033 63.154 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.458 123.302 122.820 0.040 0.000 2.206 204 A HA 0.089 4.411 4.320 0.004 0.000 0.211 204 A C 2.116 179.744 177.584 0.073 0.000 1.158 204 A CA 0.644 52.709 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.135 120.125 120.200 0.099 0.000 2.110 205 E HA -0.054 4.299 4.350 0.004 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.892 57.405 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.215 122.779 120.500 0.106 0.000 2.136 206 R HA -0.232 4.110 4.340 0.004 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.548 56.100 0.023 0.000 0.937 206 R CB -0.651 29.668 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.468 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.174 4.350 0.004 0.000 0.194 207 E C 1.975 178.550 176.600 -0.043 0.000 0.994 207 E CA 1.571 57.961 56.400 -0.018 0.000 0.801 207 E CB -0.233 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.095 120.640 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.039 4.170 0.004 0.000 0.268 208 I C 1.999 177.986 176.117 -0.216 0.000 1.267 208 I CA 0.191 61.449 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.855 4.120 0.004 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.019 64.071 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.361 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.173 4.340 0.004 0.000 0.231 210 R C 2.146 178.403 176.300 -0.073 0.000 1.119 210 R CA 1.840 57.887 56.100 -0.088 0.000 0.970 210 R CB -0.465 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.143 120.486 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.567 4.640 0.004 0.000 0.208 211 D C 1.847 178.071 176.300 -0.127 0.000 0.962 211 D CA 0.525 54.493 54.000 -0.053 0.000 0.865 211 D CB 0.180 40.988 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.739 121.122 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.958 4.170 0.004 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.744 61.822 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.485 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.198 121.556 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.037 4.320 0.004 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.181 58.504 56.287 0.059 0.000 0.931 213 K CB -0.121 32.418 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.156 120.407 120.200 0.085 0.000 2.031 214 E HA -0.183 4.170 4.350 0.004 0.000 0.193 214 E C 2.202 178.871 176.600 0.115 0.000 0.994 214 E CA 1.517 57.965 56.400 0.080 0.000 0.800 214 E CB 0.021 29.737 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.356 120.823 120.400 0.111 0.000 2.025 215 K HA -0.048 4.274 4.320 0.004 0.000 0.207 215 K C 2.141 178.858 176.600 0.194 0.000 1.049 215 K CA 0.968 57.344 56.287 0.150 0.000 0.933 215 K CB 0.029 32.638 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.252 121.573 121.223 0.164 0.000 2.513 216 L HA 0.103 4.446 4.340 0.004 0.000 0.222 216 L C 0.844 177.832 176.870 0.197 0.000 1.096 216 L CA -0.422 54.501 54.840 0.139 0.000 0.857 216 L CB 0.274 42.367 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.607 120.075 119.300 0.279 0.000 2.644 217 C HA 0.270 4.732 4.460 0.004 0.000 0.417 217 C C -0.008 175.384 174.990 0.670 0.000 1.304 217 C CA -0.135 59.106 59.018 0.372 0.000 2.035 217 C CB -0.390 27.511 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.622 121.050 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.137 4.550 0.003 0.000 0.347 218 Y C -0.063 175.990 175.900 0.255 0.000 1.000 218 Y CA -1.125 57.112 58.100 0.229 0.000 1.051 218 Y CB 1.482 40.077 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.715 122.765 119.914 0.227 0.000 2.349 219 V HA 0.669 4.791 4.120 0.004 0.000 0.284 219 V C -0.089 175.829 176.094 -0.294 0.000 1.014 219 V CA -1.061 61.325 62.300 0.144 0.000 0.826 219 V CB 0.866 32.814 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.382 122.820 -0.809 0.000 2.354 220 A HA 0.804 5.127 4.320 0.004 0.000 0.269 220 A C -0.139 176.743 177.584 -1.171 0.000 1.109 220 A CA -0.427 51.073 52.037 -0.896 0.000 0.800 220 A CB 0.446 18.957 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.096 120.762 121.223 -0.608 0.000 2.292 221 L HA 0.648 4.990 4.340 0.004 0.000 0.284 221 L C -0.028 176.622 176.870 -0.366 0.000 1.065 221 L CA -0.577 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.597 42.487 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.787 122.012 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.384 4.640 0.004 0.000 0.239 222 D C 0.138 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.559 54.457 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.699 120.545 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.564 4.527 0.004 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.361 59.256 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.369 120.639 120.200 0.117 0.000 2.001 224 E HA -0.205 4.147 4.350 0.004 0.000 0.195 224 E C 0.817 177.452 176.600 0.058 0.000 1.002 224 E CA 1.254 57.703 56.400 0.082 0.000 0.819 224 E CB -0.286 29.437 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.816 119.523 118.700 0.011 0.000 2.597 225 N HA -0.011 4.731 4.740 0.004 0.000 0.269 225 N C 0.078 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.003 0.000 0.947 225 N CB 0.910 39.389 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.136 120.045 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.561 4.350 0.004 0.000 0.208 226 E C 1.686 178.366 176.600 0.132 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.254 29.647 29.700 -0.512 0.000 1.150 226 E HN 0.025 nan 8.360 nan 0.000 0.540 227 M N 0.518 120.271 119.600 0.256 0.000 2.099 227 M HA 0.052 4.534 4.480 0.004 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.675 57.177 55.300 0.335 0.000 1.124 227 M CB -1.251 31.506 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.485 123.374 122.820 0.114 0.000 1.917 228 A HA -0.188 4.134 4.320 0.004 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.630 54.711 52.037 0.072 0.000 0.633 228 A CB -1.329 17.699 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.419 115.017 114.554 0.073 0.000 2.746 229 T HA -0.029 4.323 4.350 0.004 0.000 0.267 229 T C 2.153 176.911 174.700 0.096 0.000 1.039 229 T CA 1.597 63.739 62.100 0.069 0.000 1.142 229 T CB -0.607 68.294 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.802 124.713 122.820 0.151 0.000 1.917 230 A HA 0.070 4.392 4.320 0.004 0.000 0.219 230 A C 2.713 180.348 177.584 0.085 0.000 1.182 230 A CA 2.014 54.141 52.037 0.149 0.000 0.633 230 A CB -1.248 17.869 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.642 122.222 122.820 0.073 0.000 1.877 231 A HA -0.056 4.266 4.320 0.004 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.975 54.039 52.037 0.046 0.000 0.620 231 A CB -0.905 18.120 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.135 115.587 115.700 0.037 0.000 2.442 232 S HA -0.003 4.469 4.470 0.004 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.830 59.047 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.933 117.655 115.700 0.037 0.000 3.310 233 S HA -0.120 4.352 4.470 0.004 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.910 62.306 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.691 117.414 115.700 0.039 0.000 2.671 234 S HA 0.644 5.117 4.470 0.004 0.000 0.272 234 S C 0.854 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.118 64.341 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.494 116.212 115.700 0.030 0.000 3.456 235 S HA 0.188 4.660 4.470 0.004 0.000 0.229 235 S C 0.979 175.597 174.600 0.030 0.000 1.416 235 S CA -0.387 57.829 58.200 0.027 0.000 1.197 235 S CB -1.288 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.121 119.125 121.223 0.040 0.000 2.354 236 L HA 0.393 4.735 4.340 0.004 0.000 0.212 236 L C 0.744 177.630 176.870 0.027 0.000 1.091 236 L CA -0.061 54.807 54.840 0.047 0.000 0.828 236 L CB -0.441 41.673 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.250 122.466 120.200 0.027 0.000 2.459 237 E HA 0.028 4.380 4.350 0.004 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.649 57.060 56.400 0.018 0.000 0.957 237 E CB 0.634 30.350 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.711 121.118 120.400 0.012 0.000 2.656 238 K HA 0.199 4.521 4.320 0.004 0.000 0.253 238 K C -1.319 175.311 176.600 0.051 0.000 1.002 238 K CA -0.151 56.147 56.287 0.019 0.000 0.880 238 K CB 1.599 34.092 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.980 118.715 115.700 0.058 0.000 2.475 239 S HA 0.365 4.837 4.470 0.004 0.000 0.281 239 S C -1.339 173.323 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.168 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.069 123.362 120.300 -0.012 0.000 2.360 240 Y HA 0.417 4.970 4.550 0.004 0.000 0.337 240 Y C -0.014 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.903 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.571 125.599 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.642 4.350 0.004 0.000 0.284 241 E C -0.931 175.577 176.600 -0.152 0.000 1.016 241 E CA -0.537 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.249 121.223 0.064 0.000 2.416 242 L HA 0.102 4.444 4.340 0.004 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.609 54.324 54.840 0.155 0.000 0.841 242 L CB -0.126 42.003 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.773 177.300 0.018 0.000 1.148 243 P CA 1.265 64.392 63.100 0.046 0.000 0.828 243 P CB -0.135 31.595 31.700 0.050 0.000 0.783 244 D N -2.222 118.188 120.400 0.018 0.000 2.560 244 D HA 0.102 4.745 4.640 0.004 0.000 0.277 244 D C 1.641 177.940 176.300 -0.002 0.000 1.194 244 D CA -0.207 53.797 54.000 0.006 0.000 1.092 244 D CB -0.139 40.665 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.885 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.732 3.960 0.004 0.000 0.215 245 G HA3 -0.230 3.732 3.960 0.004 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.189 45.285 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.299 121.102 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.242 4.340 0.004 0.000 0.323 246 Q C 0.569 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.058 27.681 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.309 121.233 119.914 0.018 0.000 2.409 247 V HA 0.188 4.310 4.120 0.004 0.000 0.270 247 V C 0.616 176.732 176.094 0.036 0.000 1.019 247 V CA -0.294 62.023 62.300 0.027 0.000 1.066 247 V CB 0.095 31.931 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.662 125.243 120.570 0.019 0.000 2.440 248 I HA 0.505 4.677 4.170 0.004 0.000 0.294 248 I C 0.531 176.670 176.117 0.037 0.000 0.995 248 I CA 0.289 61.544 61.300 -0.074 0.000 1.306 248 I CB 1.798 39.641 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.160 121.795 114.554 0.135 0.000 2.823 249 T HA 0.664 5.016 4.350 0.004 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.553 69.498 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.316 124.936 120.570 0.083 0.000 2.497 250 I HA 0.434 4.606 4.170 0.004 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.861 39.864 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.942 3.960 0.004 0.000 0.217 251 G HA3 -0.020 3.942 3.960 0.004 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.348 45.441 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.318 119.951 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.722 4.740 0.004 0.000 0.187 252 N C 1.962 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.091 53.964 53.050 -0.295 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.206 122.184 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.016 4.350 0.004 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.029 57.246 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.005 29.700 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.116 4.340 0.004 0.000 0.259 254 R C 2.128 178.484 176.300 0.095 0.000 1.154 254 R CA 2.540 58.605 56.100 -0.058 0.000 0.976 254 R CB -0.365 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.213 117.841 119.950 0.173 0.000 2.724 255 F HA 0.369 4.898 4.527 0.003 0.000 0.306 255 F C 1.480 177.371 175.800 0.153 0.000 1.100 255 F CA -0.580 57.613 58.000 0.321 0.000 1.255 255 F CB -0.204 39.134 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.044 120.500 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.254 4.340 0.004 0.000 0.223 256 R C 2.165 178.648 176.300 0.305 0.000 1.092 256 R CA 1.210 57.373 56.100 0.106 0.000 0.989 256 R CB -1.070 29.212 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.429 120.842 119.300 0.189 0.000 2.508 257 C HA 0.045 4.507 4.460 0.004 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.491 59.643 59.018 0.223 0.000 1.706 257 C CB -0.829 26.958 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.145 64.093 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.717 119.321 120.200 -0.269 0.000 2.331 259 E HA -0.142 4.210 4.350 0.004 0.000 0.199 259 E C 1.091 177.264 176.600 -0.712 0.000 1.008 259 E CA 1.115 57.130 56.400 -0.641 0.000 0.843 259 E CB -0.252 28.715 29.700 -1.222 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.837 115.025 114.554 -0.609 0.000 2.788 260 T HA -0.126 4.226 4.350 0.004 0.000 0.268 260 T C 1.775 176.199 174.700 -0.461 0.000 1.044 260 T CA 0.753 62.467 62.100 -0.643 0.000 1.139 260 T CB -0.119 68.457 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.284 120.687 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.273 4.340 0.004 0.000 0.213 261 L C 1.957 178.462 176.870 -0.608 0.000 1.100 261 L CA 1.279 55.822 54.840 -0.495 0.000 0.765 261 L CB -0.490 41.219 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.057 118.840 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.599 4.527 0.003 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.044 57.971 58.000 0.025 0.000 1.445 262 F CB 0.071 39.075 39.000 0.008 0.000 1.126 262 F HN -0.032 nan 8.300 nan 0.000 0.574 263 Q N 0.082 119.789 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.619 4.340 0.004 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.594 54.070 55.803 -0.232 0.000 0.736 263 Q CB 1.608 30.092 28.738 -0.423 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.133 nan 4.420 nan 0.000 0.229 264 P C 0.760 178.024 177.300 -0.060 0.000 1.160 264 P CA 0.792 63.813 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.523 114.181 115.700 0.006 0.000 2.440 265 S HA -0.166 4.306 4.470 0.004 0.000 0.238 265 S C 1.567 176.261 174.600 0.158 0.000 1.010 265 S CA 0.928 59.175 58.200 0.078 0.000 0.972 265 S CB -1.573 61.688 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.353 122.218 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.719 4.527 0.003 0.000 0.300 266 F C 1.641 177.299 175.800 -0.237 0.000 1.083 266 F CA -0.241 57.638 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.270 39.000 -0.402 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.206 116.347 120.570 -0.030 0.000 3.658 267 I HA 0.545 4.717 4.170 0.004 0.000 0.328 267 I C 1.160 177.270 176.117 -0.012 0.000 1.567 267 I CA 0.092 61.362 61.300 -0.050 0.000 1.078 267 I CB 0.221 38.140 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.634 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.693 3.960 0.004 0.000 0.263 268 G HA3 -0.270 3.693 3.960 0.004 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.406 45.509 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.106 119.481 119.600 -0.022 0.000 2.209 269 M HA 0.303 4.785 4.480 0.004 0.000 0.355 269 M C 0.873 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.510 54.770 55.300 -0.034 0.000 1.069 269 M CB 1.179 33.744 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.906 121.092 120.200 -0.024 0.000 2.474 270 E HA 0.034 4.386 4.350 0.004 0.000 0.194 270 E C 0.659 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.212 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.554 116.231 115.700 -0.039 0.000 2.580 271 S HA 0.366 4.838 4.470 0.004 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.882 58.200 -0.048 0.000 1.008 271 S CB 1.338 64.497 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.394 124.183 122.820 -0.051 0.000 2.310 272 A HA 0.663 4.986 4.320 0.004 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.165 51.837 52.037 -0.060 0.000 0.804 272 A CB -0.586 18.377 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.360 107.373 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.431 3.960 0.004 0.000 0.332 273 G HA3 0.468 4.431 3.960 0.004 0.000 0.332 273 G C 0.659 175.465 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.788 4.170 0.004 0.000 0.242 274 I C 2.810 178.959 176.117 0.052 0.000 0.998 274 I CA 2.547 63.826 61.300 -0.035 0.000 1.283 274 I CB -0.273 37.647 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.571 118.620 119.070 0.202 0.000 2.395 275 H HA -0.014 4.544 4.556 0.004 0.000 0.299 275 H C 1.890 177.316 175.328 0.165 0.000 1.070 275 H CA 1.499 57.673 56.048 0.210 0.000 1.356 275 H CB -0.759 29.151 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.402 120.188 120.200 -0.690 0.000 2.107 276 E HA -0.072 4.281 4.350 0.004 0.000 0.191 276 E C 1.953 178.530 176.600 -0.038 0.000 0.982 276 E CA 1.295 57.523 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.235 114.738 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.258 4.350 0.004 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.377 63.462 62.100 -0.025 0.000 1.139 277 T CB -0.232 68.601 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.965 115.545 114.554 0.044 0.000 2.665 278 T HA -0.164 4.188 4.350 0.004 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.547 63.680 62.100 0.055 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.986 122.287 120.300 0.001 0.000 2.163 279 Y HA -0.107 4.444 4.550 0.003 0.000 0.288 279 Y C 2.144 178.038 175.900 -0.010 0.000 1.136 279 Y CA 1.525 59.639 58.100 0.023 0.000 1.147 279 Y CB -0.549 37.960 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.944 117.816 118.700 0.100 0.000 2.223 280 N HA -0.189 4.553 4.740 0.004 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.012 54.064 53.050 0.002 0.000 0.863 280 N CB -0.260 38.265 38.487 0.063 0.000 0.983 280 N HN 0.203 nan 8.380 nan 0.000 0.429 281 S N 0.639 116.286 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.430 4.470 0.004 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.035 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.310 120.736 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.049 4.170 0.004 0.000 0.242 282 I C 1.836 177.766 176.117 -0.311 0.000 1.091 282 I CA 1.050 62.149 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.475 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.180 119.550 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.455 4.480 0.004 0.000 0.227 283 M C 1.491 177.721 176.300 -0.117 0.000 1.120 283 M CA 1.089 56.238 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.678 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.509 4.320 0.004 0.000 0.195 284 K C -0.081 176.530 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.478 32.972 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.198 120.484 119.300 -0.024 0.000 2.325 285 C HA 0.190 4.652 4.460 0.004 0.000 0.370 285 C C 0.406 175.392 174.990 -0.007 0.000 1.217 285 C CA -0.980 58.040 59.018 0.005 0.000 2.254 285 C CB 1.047 28.762 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.122 120.517 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.705 4.640 0.004 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.053 53.927 54.000 -0.034 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.168 122.726 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.964 4.170 0.004 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.249 62.548 61.300 -0.000 0.000 1.363 287 I CB -0.544 37.458 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.881 121.279 120.400 -0.003 0.000 2.219 288 D HA -0.053 4.589 4.640 0.004 0.000 0.205 288 D C 2.200 178.516 176.300 0.026 0.000 0.970 288 D CA 1.564 55.570 54.000 0.009 0.000 0.851 288 D CB -0.007 40.786 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.913 118.658 120.570 0.002 0.000 3.603 289 I HA 0.084 4.257 4.170 0.004 0.000 0.297 289 I C 1.866 178.022 176.117 0.065 0.000 1.269 289 I CA 0.028 61.361 61.300 0.055 0.000 1.361 289 I CB 0.069 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.535 123.059 120.500 0.040 0.000 2.152 290 R HA -0.096 4.246 4.340 0.004 0.000 0.232 290 R C 2.083 178.483 176.300 0.168 0.000 1.117 290 R CA 1.346 57.468 56.100 0.037 0.000 0.981 290 R CB -0.447 29.894 30.300 0.068 0.000 0.870 290 R HN 0.549 nan 8.270 nan 0.000 0.451 291 K N 0.841 121.346 120.400 0.175 0.000 2.211 291 K HA -0.122 4.201 4.320 0.004 0.000 0.203 291 K C 0.911 177.617 176.600 0.176 0.000 1.050 291 K CA 1.368 57.779 56.287 0.206 0.000 0.945 291 K CB -0.069 32.507 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.371 121.849 120.400 0.130 0.000 2.084 292 D HA -0.074 4.569 4.640 0.004 0.000 0.196 292 D C 2.088 178.434 176.300 0.078 0.000 0.985 292 D CA 0.809 54.872 54.000 0.104 0.000 0.826 292 D CB -0.126 40.750 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.621 121.223 0.038 0.000 2.043 293 L HA -0.206 4.137 4.340 0.004 0.000 0.212 293 L C 2.323 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.396 56.213 54.840 -0.038 0.000 0.752 293 L CB -1.217 40.764 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.745 119.577 120.300 0.037 0.000 2.293 294 Y HA -0.077 4.475 4.550 0.003 0.000 0.291 294 Y C 2.274 178.196 175.900 0.038 0.000 1.137 294 Y CA 0.953 59.078 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.746 122.187 122.820 0.189 0.000 2.337 295 A HA 0.135 4.457 4.320 0.004 0.000 0.227 295 A C 0.390 178.021 177.584 0.077 0.000 1.259 295 A CA 0.134 52.241 52.037 0.117 0.000 0.870 295 A CB -0.377 18.676 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.532 119.273 118.700 0.069 0.000 2.673 296 N HA 0.068 4.811 4.740 0.004 0.000 0.265 296 N C -1.474 174.055 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.311 118.700 0.044 0.000 2.469 297 N HA 0.215 4.957 4.740 0.004 0.000 0.239 297 N C -0.745 174.785 175.510 0.034 0.000 1.053 297 N CA -0.120 52.954 53.050 0.041 0.000 0.937 297 N CB 0.947 39.475 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.947 123.874 119.914 0.022 0.000 2.481 298 V HA 0.354 4.477 4.120 0.004 0.000 0.286 298 V C 0.180 176.285 176.094 0.019 0.000 1.042 298 V CA -0.488 61.822 62.300 0.017 0.000 0.928 298 V CB 1.416 33.246 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.644 124.254 119.600 0.018 0.000 2.336 299 M HA 0.577 5.059 4.480 0.004 0.000 0.342 299 M C -0.199 176.105 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.835 34.447 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.143 117.846 115.700 0.005 0.000 2.579 300 S HA 1.016 5.488 4.470 0.004 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.087 63.200 0.013 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.187 108.596 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.368 3.960 0.004 0.000 0.686 301 G HA3 0.406 4.368 3.960 0.004 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.309 108.430 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.900 3.960 0.004 0.000 0.219 302 G HA3 -0.063 3.900 3.960 0.004 0.000 0.219 302 G C 1.739 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.533 114.981 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.349 4.350 0.004 0.000 0.260 303 T C 2.374 176.920 174.700 -0.257 0.000 1.139 303 T CA 1.550 63.505 62.100 -0.240 0.000 1.085 303 T CB -0.218 68.626 68.868 -0.040 0.000 0.934 303 T HN 0.560 nan 8.240 nan 0.000 0.518 304 T N -0.822 113.635 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.571 4.350 0.004 0.000 0.250 304 T C 1.614 176.247 174.700 -0.112 0.000 1.077 304 T CA -0.140 61.917 62.100 -0.072 0.000 0.967 304 T CB -0.246 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.114 nan 8.240 nan 0.000 0.552 305 M N 0.266 119.708 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.701 4.480 0.004 0.000 0.258 305 M C -0.327 175.871 176.300 -0.171 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.721 31.735 32.600 -0.241 0.000 1.390 305 M HN 0.280 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.459 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.546 4.550 0.004 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.713 56.401 58.100 0.022 0.000 1.634 306 Y CB -1.358 37.152 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.020 177.300 -0.153 0.000 1.179 307 P CA 1.586 64.580 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.987 31.700 -0.426 0.000 0.806 308 G N 2.305 111.035 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.641 3.960 0.004 0.000 0.248 308 G HA3 -0.322 3.641 3.960 0.004 0.000 0.248 308 G C 0.714 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.291 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.094 120.505 120.570 0.047 0.000 2.406 309 I HA 0.272 4.444 4.170 0.004 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.049 63.443 61.300 0.157 0.000 1.431 309 I CB -0.106 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.307 123.160 122.820 0.055 0.000 1.872 310 A HA -0.185 4.137 4.320 0.004 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.855 53.916 52.037 0.039 0.000 0.614 310 A CB -0.740 18.269 19.000 0.015 0.000 0.826 310 A HN 0.443 nan 8.150 nan 0.000 0.442 311 D N -0.524 119.857 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.497 4.640 0.004 0.000 0.194 311 D C 2.107 178.344 176.300 -0.103 0.000 0.994 311 D CA 0.878 54.837 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.216 120.630 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.296 4.340 0.004 0.000 0.234 312 R C 2.147 178.333 176.300 -0.190 0.000 1.134 312 R CA 0.693 56.634 56.100 -0.265 0.000 0.952 312 R CB -0.419 29.641 30.300 -0.399 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.600 120.192 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.346 4.480 0.004 0.000 0.264 313 M C 2.063 178.395 176.300 0.054 0.000 1.063 313 M CA 1.278 56.632 55.300 0.088 0.000 1.114 313 M CB -0.679 32.028 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.382 120.192 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.173 4.340 0.004 0.000 0.204 314 Q C 1.919 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.399 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.799 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.295 4.320 0.004 0.000 0.200 315 K C 1.805 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.177 32.609 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.720 120.860 120.200 -0.100 0.000 2.072 316 E HA -0.093 4.259 4.350 0.004 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.964 57.299 56.400 -0.108 0.000 0.803 316 E CB 0.056 29.650 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.172 119.455 120.570 0.095 0.000 3.030 317 I HA -0.038 4.134 4.170 0.004 0.000 0.270 317 I C 2.191 178.364 176.117 0.092 0.000 1.211 317 I CA 0.938 62.337 61.300 0.164 0.000 1.479 317 I CB -0.526 37.644 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.929 115.500 114.554 0.030 0.000 2.684 318 T HA -0.111 4.241 4.350 0.004 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.377 63.465 62.100 -0.019 0.000 1.148 318 T CB -0.795 68.055 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.035 122.834 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.802 4.320 0.004 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.310 52.318 52.037 -0.048 0.000 0.794 319 A CB -0.702 18.264 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.186 119.001 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.692 4.340 0.004 0.000 0.246 320 L C 1.171 178.016 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.965 54.840 -0.163 0.000 0.919 320 L CB 0.253 42.089 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.886 123.737 122.820 0.051 0.000 2.340 321 A HA 0.514 4.836 4.320 0.004 0.000 0.268 321 A C -2.324 175.225 177.584 -0.058 0.000 1.100 321 A CA -1.078 50.967 52.037 0.013 0.000 0.803 321 A CB -0.327 18.462 19.000 -0.351 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.885 177.300 -0.075 0.000 1.195 322 P CA 0.173 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.714 32.410 31.700 -0.007 0.000 0.799 323 S N 1.422 117.091 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.327 4.470 0.004 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.769 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.989 113.538 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.505 4.350 0.004 0.000 0.266 324 T C 0.413 175.085 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.600 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.631 121.176 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.930 4.480 0.004 0.000 0.329 325 M C -0.341 175.898 176.300 -0.101 0.000 1.180 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.053 325 M CB 1.587 33.995 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.176 123.546 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.813 4.320 0.004 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.561 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.190 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.749 124.327 120.570 0.012 0.000 2.488 327 I HA 0.338 4.510 4.170 0.004 0.000 0.299 327 I C -0.520 175.642 176.117 0.074 0.000 0.984 327 I CA -0.166 61.177 61.300 0.072 0.000 1.250 327 I CB 1.458 39.479 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.412 126.870 120.400 0.097 0.000 2.635 328 K HA 0.392 4.715 4.320 0.004 0.000 0.266 328 K C -1.884 174.756 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.870 33.402 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.661 120.570 0.054 0.000 2.287 329 I HA 0.249 4.421 4.170 0.004 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.069 329 I CA -0.743 60.588 61.300 0.051 0.000 1.237 329 I CB -0.014 38.020 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.287 125.873 120.570 0.028 0.000 2.371 330 I HA 0.443 4.616 4.170 0.004 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.165 61.474 61.300 0.015 0.000 1.345 330 I CB 1.329 39.336 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.733 130.556 122.820 0.006 0.000 2.702 331 A HA 0.747 5.069 4.320 0.004 0.000 0.305 331 A C -2.550 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.185 18.816 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.551 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.862 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.532 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.404 177.675 177.300 -0.048 0.000 1.152 333 P CA 1.476 64.556 63.100 -0.033 0.000 0.826 333 P CB 0.120 31.808 31.700 -0.019 0.000 0.790 334 E N 0.669 120.852 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.279 4.350 0.004 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.066 56.446 56.400 -0.034 0.000 0.867 334 E CB -1.134 28.597 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.333 122.789 120.500 -0.074 0.000 2.204 335 R HA -0.296 4.046 4.340 0.004 0.000 0.253 335 R C 1.549 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.906 57.963 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.483 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.603 119.641 120.400 -0.259 0.000 2.360 336 K HA -0.127 4.196 4.320 0.004 0.000 0.201 336 K C 0.188 176.562 176.600 -0.376 0.000 1.046 336 K CA 1.186 57.257 56.287 -0.360 0.000 0.945 336 K CB -0.006 32.177 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.097 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.904 4.550 0.004 0.000 0.260 337 Y C 1.504 177.485 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.796 58.100 0.091 0.000 1.189 337 Y CB 0.412 38.920 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.028 115.822 115.700 0.157 0.000 2.359 338 S HA -0.192 4.280 4.470 0.004 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.916 60.186 58.200 0.116 0.000 1.042 338 S CB -0.440 62.794 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.041 119.952 119.914 0.132 0.000 2.250 339 V HA -0.258 3.864 4.120 0.004 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.232 64.599 62.300 0.112 0.000 1.030 339 V CB -0.729 31.166 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.079 121.417 121.300 0.065 0.000 2.381 340 W HA -0.091 4.571 4.660 0.003 0.000 0.301 340 W C 2.248 178.785 176.519 0.029 0.000 1.205 340 W CA 1.546 58.914 57.345 0.037 0.000 1.285 340 W CB -0.125 29.351 29.460 0.026 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.216 120.932 120.570 0.243 0.000 2.315 341 I HA -0.162 4.010 4.170 0.004 0.000 0.248 341 I C 2.617 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.448 62.831 61.300 0.139 0.000 1.404 341 I CB -1.178 36.952 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.459 109.246 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.784 3.960 0.004 0.000 0.219 342 G HA3 -0.179 3.784 3.960 0.004 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.841 45.950 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.105 108.779 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.860 3.960 0.004 0.000 0.215 343 G HA3 -0.102 3.860 3.960 0.004 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.322 46.216 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.045 115.413 115.700 -0.553 0.000 2.368 344 S HA -0.056 4.416 4.470 0.004 0.000 0.225 344 S C 2.365 176.835 174.600 -0.217 0.000 1.030 344 S CA 1.003 58.924 58.200 -0.465 0.000 0.999 344 S CB -0.245 62.654 63.200 -0.502 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.822 121.301 120.570 -0.152 0.000 2.090 345 I HA -0.159 4.014 4.170 0.004 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.106 62.367 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.109 122.292 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.121 4.340 0.004 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.373 57.033 54.840 -0.299 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.470 120.976 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.255 4.320 0.004 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.230 52.940 52.037 -0.545 0.000 0.683 347 A CB -0.752 18.093 19.000 -0.260 0.000 0.808 347 A HN 0.647 nan 8.150 nan 0.000 0.455 348 S N -0.827 114.841 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.684 4.470 0.004 0.000 0.220 348 S C 0.722 175.357 174.600 0.059 0.000 0.997 348 S CA -0.300 57.927 58.200 0.046 0.000 0.919 348 S CB -0.366 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.319 121.223 0.022 0.000 2.514 349 L HA 0.108 4.450 4.340 0.004 0.000 0.280 349 L C 1.344 178.275 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.347 42.428 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.589 117.335 115.700 0.077 0.000 2.383 350 S HA -0.158 4.314 4.470 0.004 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.884 60.126 58.200 0.070 0.000 1.002 350 S CB -0.277 62.952 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.760 113.831 114.554 0.063 0.000 3.107 351 T HA 0.257 4.610 4.350 0.004 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.138 61.982 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.818 121.688 119.950 -0.133 0.000 2.615 352 F HA 0.221 4.751 4.527 0.004 0.000 0.297 352 F C 2.403 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.113 57.938 58.000 -0.291 0.000 1.451 352 F CB -0.118 38.644 39.000 -0.397 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.487 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.119 4.340 0.004 0.000 0.206 353 Q C 1.776 177.782 176.000 0.009 0.000 0.987 353 Q CA 1.873 57.771 55.803 0.159 0.000 0.858 353 Q CB -0.253 28.585 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.990 118.742 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.274 4.340 0.004 0.000 0.212 354 Q C 1.076 176.942 176.000 -0.225 0.000 0.970 354 Q CA 0.595 56.329 55.803 -0.116 0.000 0.941 354 Q CB -0.175 28.514 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.310 117.968 119.600 -0.536 0.000 2.382 355 M HA 0.196 4.679 4.480 0.004 0.000 0.247 355 M C -0.438 175.571 176.300 -0.485 0.000 1.104 355 M CA -0.166 54.793 55.300 -0.568 0.000 1.030 355 M CB 0.174 32.280 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.957 122.966 121.300 -0.487 0.000 2.443 356 W HA 0.011 4.673 4.660 0.004 0.000 0.335 356 W C -0.050 176.491 176.519 0.035 0.000 1.382 356 W CA -0.542 56.711 57.345 -0.154 0.000 1.305 356 W CB 0.074 29.481 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.678 125.523 120.570 0.460 0.000 2.436 357 I HA 0.009 4.182 4.170 0.004 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.284 61.240 61.300 0.373 0.000 1.372 357 I CB -0.740 37.500 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.919 114.554 0.200 0.000 2.918 358 T HA 0.310 4.662 4.350 0.004 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.327 62.100 0.100 0.000 1.041 358 T CB 1.362 70.255 68.868 0.043 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.566 120.822 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.112 4.320 0.004 0.000 0.205 359 K C 2.040 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.294 57.356 56.287 -0.376 0.000 0.931 359 K CB -0.558 31.859 32.500 -0.138 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.154 120.892 119.800 -0.102 0.000 1.967 360 Q HA -0.179 4.163 4.340 0.004 0.000 0.202 360 Q C 1.949 177.907 176.000 -0.070 0.000 0.985 360 Q CA 1.977 57.740 55.803 -0.067 0.000 0.839 360 Q CB -0.208 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.374 119.799 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.118 4.350 0.004 0.000 0.200 361 E C 1.768 178.352 176.600 -0.027 0.000 1.012 361 E CA 1.856 58.245 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.285 29.700 0.036 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.676 121.822 120.300 -0.257 0.000 2.109 362 Y HA -0.207 4.345 4.550 0.004 0.000 0.285 362 Y C 1.775 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.859 59.793 58.100 -0.277 0.000 1.121 362 Y CB -0.336 37.721 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.067 120.304 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.459 4.640 0.004 0.000 0.207 363 D C 1.737 177.899 176.300 -0.230 0.000 0.983 363 D CA 1.685 55.520 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.519 119.576 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.500 4.350 0.004 0.000 0.192 364 E C 1.621 178.149 176.600 -0.120 0.000 0.973 364 E CA 0.370 56.696 56.400 -0.123 0.000 0.851 364 E CB 0.400 30.053 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.561 123.305 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.810 4.320 0.004 0.000 0.228 365 A C 0.951 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.295 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.362 108.307 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.822 3.960 0.004 0.000 0.628 366 G HA3 -0.140 3.822 3.960 0.004 0.000 0.628 366 G C -1.609 173.329 174.900 0.064 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.569 64.919 63.100 0.416 0.000 0.783 367 P CB 0.049 31.931 31.700 0.304 0.000 0.771 368 S N -0.637 115.171 115.700 0.181 0.000 2.374 368 S HA -0.218 4.255 4.470 0.004 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.127 59.430 58.200 0.172 0.000 1.024 368 S CB -1.037 62.226 63.200 0.106 0.000 0.861 368 S HN 0.049 nan 8.310 nan 0.000 0.456 369 I N 0.941 121.605 120.570 0.156 0.000 2.113 369 I HA -0.156 4.016 4.170 0.004 0.000 0.242 369 I C 2.178 178.373 176.117 0.130 0.000 1.057 369 I CA 1.610 62.990 61.300 0.133 0.000 1.314 369 I CB -0.596 37.494 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.486 119.533 119.914 0.176 0.000 2.951 370 V HA -0.192 3.930 4.120 0.004 0.000 0.255 370 V C 2.452 178.586 176.094 0.067 0.000 1.088 370 V CA 1.655 64.030 62.300 0.126 0.000 1.109 370 V CB -0.887 31.036 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.494 120.597 119.070 0.055 0.000 2.457 371 H HA -0.015 4.543 4.556 0.004 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.544 57.613 56.048 0.035 0.000 1.309 371 H CB -0.165 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.342 4.340 0.004 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535