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 2uuu_1_D DATA FIRST_RESID -5 DATA SEQUENCE GAMGSXXXXX XXXXPKEHID LYQQIKWNGW GDTRKFLHQL KPSGTIAMTT DATA SEQUENCE PEVSSVPLPS LRGFIKKEXX XXXXXXXXFV LDETPALQIE NIHVDPPKQY DATA SEQUENCE PEFVRELKAF FLPDQLKDDK LARITHTFGK SLRDLIRVRI GQVKNAPDLI DATA SEQUENCE VLPHSHEEVE RLVQLAHKYN VVIIPMGGGS NIVGAIEPVS NERFTVSIDM DATA SEQUENCE RRMNKVLWVD RREMTACIQV GIMGPELEKQ LHKQGVSLGH DPDSFEFSTL DATA SEQUENCE GGWLATCSSG HQSDKYGDIE DMAVSFRTVT PTGTLELRXX XXXXAGINYK DATA SEQUENCE HIILGSEGTL GIITEAVMKV HAVPQAVEYY GFLFPTFAHA VSALQQIRSS DATA SEQUENCE EVIPTMIRVY DPEETQLSFA WKPSXXXXSE FTSAMVKKYL HYIRSFDFKN DATA SEQUENCE VCLSIIGFEG PKKVVDFHRT SVFDILSKNA AFGLGSAPGK TWAEKRYDLP DATA SEQUENCE YIRDFLLDHN MWVDVAETTV SYANLQTLWK DAKQTFVKHF KDQGIPAWIC DATA SEQUENCE AHISHTYTNG VCLYFIFASK QNXXXXXAQY IEAKKLMTDI IFKYGGSLXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGW INVYRSLKET IDPKDICNPR K 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -5 G C 0.000 174.861 174.900 -0.065 0.000 0.946 -5 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 -4 A N 1.556 124.313 122.820 -0.106 0.000 2.327 -4 A HA 0.713 5.034 4.320 0.001 0.000 0.255 -4 A C 0.431 178.019 177.584 0.007 0.000 1.099 -4 A CA 0.331 52.322 52.037 -0.077 0.000 0.801 -4 A CB 0.170 19.070 19.000 -0.166 0.000 1.062 -4 A HN 0.207 nan 8.150 nan 0.000 0.496 -3 M N 0.942 120.590 119.600 0.081 0.000 2.423 -3 M HA 0.377 4.858 4.480 0.001 0.000 0.335 -3 M C 0.795 177.181 176.300 0.144 0.000 1.177 -3 M CA -0.450 54.897 55.300 0.078 0.000 1.038 -3 M CB 0.580 33.206 32.600 0.043 0.000 1.641 -3 M HN 0.829 nan 8.290 nan 0.000 0.455 -2 G N 1.385 110.232 108.800 0.078 0.000 2.594 -2 G HA2 0.345 4.305 3.960 0.001 0.000 0.243 -2 G HA3 0.345 4.305 3.960 0.001 0.000 0.243 -2 G C 0.342 175.235 174.900 -0.011 0.000 1.229 -2 G CA -0.408 44.742 45.100 0.083 0.000 0.843 -2 G HN 0.842 nan 8.290 nan 0.000 0.578 10 K N 1.285 121.700 120.400 0.025 0.000 2.511 10 K HA -0.032 4.289 4.320 0.001 0.000 0.280 10 K C -0.001 176.627 176.600 0.047 0.000 1.008 10 K CA 0.964 57.270 56.287 0.032 0.000 1.050 10 K CB 0.010 32.521 32.500 0.018 0.000 0.889 10 K HN 0.546 nan 8.250 nan 0.000 0.484 11 E N 0.296 120.524 120.200 0.048 0.000 3.253 11 E HA -0.328 4.022 4.350 0.001 0.000 0.284 11 E C -0.294 176.334 176.600 0.048 0.000 0.958 11 E CA 0.909 57.331 56.400 0.037 0.000 0.917 11 E CB -1.319 28.390 29.700 0.015 0.000 1.466 11 E HN 0.676 nan 8.360 nan 0.000 0.455 12 H N 0.617 119.680 119.070 -0.010 0.000 3.064 12 H HA 0.098 4.654 4.556 0.001 0.000 0.329 12 H C -0.059 175.260 175.328 -0.015 0.000 1.020 12 H CA 0.991 57.031 56.048 -0.013 0.000 1.402 12 H CB 0.294 30.050 29.762 -0.010 0.000 1.379 12 H HN 0.126 nan 8.280 nan 0.000 0.594 13 I N 5.149 125.363 120.570 -0.593 0.000 2.465 13 I HA 0.067 4.238 4.170 0.001 0.000 0.291 13 I C 0.048 175.765 176.117 -0.666 0.000 1.014 13 I CA -0.880 60.151 61.300 -0.449 0.000 1.093 13 I CB 1.868 39.718 38.000 -0.251 0.000 1.267 13 I HN 0.523 nan 8.210 nan 0.000 0.431 14 D N 4.996 125.159 120.400 -0.395 0.000 2.341 14 D HA 0.190 4.831 4.640 0.001 0.000 0.245 14 D C 1.228 177.400 176.300 -0.214 0.000 1.106 14 D CA -0.068 53.817 54.000 -0.193 0.000 0.905 14 D CB 1.833 42.651 40.800 0.030 0.000 1.202 14 D HN 0.433 nan 8.370 nan 0.000 0.426 15 L N 1.696 122.892 121.223 -0.045 0.000 2.127 15 L HA -0.238 4.102 4.340 0.001 0.000 0.211 15 L C 2.285 179.155 176.870 -0.000 0.000 1.089 15 L CA 1.103 55.932 54.840 -0.018 0.000 0.757 15 L CB -0.579 41.501 42.059 0.036 0.000 0.899 15 L HN 0.592 nan 8.230 nan 0.000 0.434 16 Y N -0.498 119.826 120.300 0.039 0.000 2.483 16 Y HA -0.162 4.388 4.550 0.001 0.000 0.291 16 Y C 2.182 178.113 175.900 0.052 0.000 1.143 16 Y CA 0.681 58.803 58.100 0.037 0.000 1.289 16 Y CB -0.739 37.794 38.460 0.123 0.000 0.983 16 Y HN 0.184 nan 8.280 nan 0.000 0.556 17 Q N 0.049 119.545 119.800 -0.507 0.000 2.398 17 Q HA -0.000 4.340 4.340 0.001 0.000 0.204 17 Q C 1.685 177.604 176.000 -0.134 0.000 0.932 17 Q CA 0.696 56.285 55.803 -0.356 0.000 0.916 17 Q CB 0.167 28.619 28.738 -0.476 0.000 1.024 17 Q HN 0.670 nan 8.270 nan 0.000 0.504 18 Q N -0.381 119.355 119.800 -0.107 0.000 2.384 18 Q HA 0.205 4.546 4.340 0.001 0.000 0.207 18 Q C -0.123 175.864 176.000 -0.023 0.000 0.904 18 Q CA 0.156 55.931 55.803 -0.045 0.000 0.933 18 Q CB 0.982 29.697 28.738 -0.039 0.000 1.077 18 Q HN 0.256 nan 8.270 nan 0.000 0.522 19 I N 1.395 121.938 120.570 -0.045 0.000 2.441 19 I HA 0.190 4.360 4.170 0.001 0.000 0.295 19 I C -0.256 175.809 176.117 -0.087 0.000 0.994 19 I CA -0.795 60.421 61.300 -0.141 0.000 1.144 19 I CB 1.645 39.533 38.000 -0.187 0.000 1.314 19 I HN -0.158 nan 8.210 nan 0.000 0.445 20 K N 6.082 126.387 120.400 -0.158 0.000 2.489 20 K HA -0.038 4.282 4.320 0.001 0.000 0.278 20 K C 0.796 177.353 176.600 -0.073 0.000 1.000 20 K CA 0.025 56.241 56.287 -0.119 0.000 1.012 20 K CB 0.808 33.194 32.500 -0.191 0.000 0.903 20 K HN 0.747 nan 8.250 nan 0.000 0.485 21 W N 3.475 124.756 121.300 -0.031 0.000 2.770 21 W HA -0.015 4.645 4.660 0.001 0.000 0.256 21 W C 0.289 176.796 176.519 -0.020 0.000 1.291 21 W CA 0.349 57.695 57.345 0.000 0.000 1.396 21 W CB -0.342 29.143 29.460 0.041 0.000 1.114 21 W HN 0.555 nan 8.180 nan 0.000 0.637 22 N N 0.392 118.672 118.700 -0.700 0.000 2.305 22 N HA 0.350 5.091 4.740 0.001 0.000 0.248 22 N C 0.104 175.367 175.510 -0.412 0.000 1.290 22 N CA 0.354 53.015 53.050 -0.648 0.000 0.873 22 N CB 0.325 38.142 38.487 -1.116 0.000 1.261 22 N HN 0.098 nan 8.380 nan 0.000 0.504 23 G N -1.112 107.521 108.800 -0.278 0.000 2.677 23 G HA2 0.305 4.265 3.960 0.001 0.000 0.283 23 G HA3 0.305 4.265 3.960 0.001 0.000 0.283 23 G C -2.090 172.767 174.900 -0.072 0.000 1.221 23 G CA -0.857 44.161 45.100 -0.136 0.000 0.851 23 G HN 0.127 nan 8.290 nan 0.000 0.504 24 W N 1.286 122.412 121.300 -0.289 0.000 2.551 24 W HA 0.478 5.139 4.660 0.001 0.000 0.330 24 W C 0.687 176.833 176.519 -0.621 0.000 1.063 24 W CA 0.639 57.717 57.345 -0.445 0.000 1.222 24 W CB 1.152 30.289 29.460 -0.539 0.000 1.349 24 W HN 1.694 nan 8.180 nan 0.000 0.536 25 G N 3.832 111.576 108.800 -1.760 0.000 2.601 25 G HA2 -0.322 3.639 3.960 0.001 0.000 0.252 25 G HA3 -0.322 3.639 3.960 0.001 0.000 0.252 25 G C -0.315 174.056 174.900 -0.882 0.000 1.294 25 G CA 0.036 43.769 45.100 -2.277 0.000 0.912 25 G HN 0.651 nan 8.290 nan 0.000 0.574 26 D N 1.055 121.270 120.400 -0.309 0.000 2.487 26 D HA 0.241 4.882 4.640 0.001 0.000 0.243 26 D C 2.232 178.598 176.300 0.111 0.000 1.154 26 D CA 1.008 55.055 54.000 0.079 0.000 0.876 26 D CB 0.747 41.706 40.800 0.266 0.000 1.161 26 D HN 0.812 nan 8.370 nan 0.000 0.478 27 T N 1.929 116.525 114.554 0.070 0.000 2.897 27 T HA -0.173 4.178 4.350 0.001 0.000 0.271 27 T C 1.493 176.331 174.700 0.230 0.000 1.084 27 T CA 0.928 63.097 62.100 0.115 0.000 1.123 27 T CB -0.026 68.887 68.868 0.075 0.000 0.865 27 T HN 0.444 nan 8.240 nan 0.000 0.496 28 R N 0.582 121.196 120.500 0.189 0.000 2.317 28 R HA 0.333 4.674 4.340 0.001 0.000 0.208 28 R C 0.668 176.980 176.300 0.019 0.000 0.914 28 R CA 0.078 56.283 56.100 0.175 0.000 1.060 28 R CB 0.182 30.526 30.300 0.073 0.000 1.015 28 R HN 0.351 nan 8.270 nan 0.000 0.498 29 K N 1.370 121.815 120.400 0.075 0.000 2.376 29 K HA 0.360 4.680 4.320 0.001 0.000 0.257 29 K C -1.495 175.123 176.600 0.031 0.000 0.939 29 K CA -0.668 55.509 56.287 -0.184 0.000 0.809 29 K CB 0.934 33.297 32.500 -0.228 0.000 1.121 29 K HN -0.074 nan 8.250 nan 0.000 0.425 30 F N 1.255 121.206 119.950 0.003 0.000 2.746 30 F HA 0.345 4.873 4.527 0.001 0.000 0.311 30 F C -1.784 174.133 175.800 0.195 0.000 1.135 30 F CA -1.387 56.697 58.000 0.140 0.000 0.954 30 F CB 0.597 39.677 39.000 0.134 0.000 1.276 30 F HN 0.148 nan 8.300 nan 0.000 0.440 31 L N 2.510 124.014 121.223 0.468 0.000 2.375 31 L HA 0.702 5.043 4.340 0.001 0.000 0.271 31 L C -0.428 176.831 176.870 0.648 0.000 1.107 31 L CA -0.476 54.590 54.840 0.377 0.000 0.806 31 L CB 1.183 43.291 42.059 0.081 0.000 1.146 31 L HN 0.986 nan 8.230 nan 0.000 0.447 32 H N -0.529 118.708 119.070 0.279 0.000 3.042 32 H HA 0.380 4.937 4.556 0.001 0.000 0.346 32 H C -1.420 174.059 175.328 0.251 0.000 1.294 32 H CA -1.046 55.232 56.048 0.382 0.000 1.141 32 H CB 1.329 31.323 29.762 0.387 0.000 1.872 32 H HN 0.454 nan 8.280 nan 0.000 0.541 33 Q N 1.968 121.949 119.800 0.302 0.000 2.303 33 Q HA 0.355 4.696 4.340 0.001 0.000 0.257 33 Q C -1.038 175.007 176.000 0.075 0.000 0.941 33 Q CA -0.814 55.072 55.803 0.138 0.000 0.931 33 Q CB 1.058 29.905 28.738 0.182 0.000 1.215 33 Q HN 0.525 nan 8.270 nan 0.000 0.437 34 L N 3.586 124.798 121.223 -0.018 0.000 2.307 34 L HA 0.428 4.768 4.340 0.001 0.000 0.282 34 L C -0.104 176.777 176.870 0.020 0.000 1.051 34 L CA -0.625 54.218 54.840 0.005 0.000 0.804 34 L CB 1.082 43.114 42.059 -0.045 0.000 1.197 34 L HN 0.426 nan 8.230 nan 0.000 0.431 35 K N 2.960 123.382 120.400 0.037 0.000 2.154 35 K HA 0.261 4.581 4.320 0.001 0.000 0.264 35 K C -1.469 175.143 176.600 0.019 0.000 1.008 35 K CA -1.166 55.136 56.287 0.026 0.000 0.937 35 K CB 0.726 33.245 32.500 0.031 0.000 1.002 35 K HN 0.421 nan 8.250 nan 0.000 0.469 36 P HA -0.013 nan 4.420 nan 0.000 0.261 36 P C 0.554 177.859 177.300 0.009 0.000 1.268 36 P CA 0.323 63.430 63.100 0.012 0.000 0.833 36 P CB 0.455 32.162 31.700 0.011 0.000 1.231 37 S N -0.731 114.973 115.700 0.006 0.000 2.446 37 S HA 0.213 4.683 4.470 0.001 0.000 0.225 37 S C 1.818 176.423 174.600 0.009 0.000 1.016 37 S CA 0.842 59.046 58.200 0.008 0.000 0.943 37 S CB -1.254 61.947 63.200 0.002 0.000 0.786 37 S HN 0.280 nan 8.310 nan 0.000 0.508 38 G N 0.840 109.641 108.800 0.001 0.000 2.162 38 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 38 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 38 G C 0.204 175.103 174.900 -0.000 0.000 0.976 38 G CA 0.382 45.479 45.100 -0.004 0.000 0.655 38 G HN 0.660 nan 8.290 nan 0.000 0.533 39 T N 1.136 115.683 114.554 -0.012 0.000 2.940 39 T HA 0.419 4.769 4.350 0.001 0.000 0.309 39 T C 1.071 175.723 174.700 -0.080 0.000 1.056 39 T CA 0.323 62.403 62.100 -0.032 0.000 1.137 39 T CB 1.019 69.860 68.868 -0.044 0.000 0.976 39 T HN 0.334 nan 8.240 nan 0.000 0.547 40 I N 2.213 122.717 120.570 -0.111 0.000 2.428 40 I HA 0.518 4.688 4.170 0.001 0.000 0.289 40 I C 0.529 176.501 176.117 -0.242 0.000 1.019 40 I CA -0.579 60.591 61.300 -0.217 0.000 1.351 40 I CB 0.958 38.758 38.000 -0.333 0.000 1.412 40 I HN 0.630 nan 8.210 nan 0.000 0.513 41 A N 6.504 129.118 122.820 -0.344 0.000 2.384 41 A HA 0.844 5.165 4.320 0.001 0.000 0.312 41 A C -0.818 176.630 177.584 -0.226 0.000 1.113 41 A CA -0.679 51.154 52.037 -0.341 0.000 0.779 41 A CB 1.686 20.388 19.000 -0.496 0.000 1.307 41 A HN 0.689 nan 8.150 nan 0.000 0.436 42 M N 1.388 120.904 119.600 -0.140 0.000 2.167 42 M HA 0.499 4.979 4.480 0.001 0.000 0.333 42 M C -0.718 175.529 176.300 -0.089 0.000 1.030 42 M CA 0.346 55.599 55.300 -0.078 0.000 0.963 42 M CB 1.410 33.922 32.600 -0.146 0.000 1.589 42 M HN 0.540 nan 8.290 nan 0.000 0.431 43 T N 4.040 118.489 114.554 -0.174 0.000 2.795 43 T HA 0.693 5.043 4.350 0.001 0.000 0.282 43 T C -0.237 174.172 174.700 -0.485 0.000 0.980 43 T CA -0.473 61.394 62.100 -0.388 0.000 1.012 43 T CB 0.739 69.133 68.868 -0.791 0.000 0.936 43 T HN 0.806 nan 8.240 nan 0.000 0.457 44 T N 0.685 115.053 114.554 -0.311 0.000 2.926 44 T HA 0.537 4.888 4.350 0.001 0.000 0.289 44 T C -1.979 172.618 174.700 -0.171 0.000 1.054 44 T CA -2.041 59.912 62.100 -0.246 0.000 1.015 44 T CB 1.681 70.442 68.868 -0.178 0.000 1.167 44 T HN 0.161 nan 8.240 nan 0.000 0.526 45 P HA -0.113 nan 4.420 nan 0.000 0.219 45 P C 1.073 178.339 177.300 -0.057 0.000 1.146 45 P CA 1.204 64.267 63.100 -0.061 0.000 0.808 45 P CB 0.167 31.851 31.700 -0.027 0.000 0.779 46 E N -0.233 119.929 120.200 -0.065 0.000 2.415 46 E HA 0.078 4.428 4.350 0.001 0.000 0.197 46 E C 0.281 176.843 176.600 -0.063 0.000 1.007 46 E CA 0.413 56.780 56.400 -0.055 0.000 0.890 46 E CB 0.036 29.707 29.700 -0.048 0.000 0.891 46 E HN 0.087 nan 8.360 nan 0.000 0.496 47 V N 1.653 121.517 119.914 -0.084 0.000 2.612 47 V HA 0.256 4.377 4.120 0.001 0.000 0.301 47 V C -0.413 175.625 176.094 -0.095 0.000 1.059 47 V CA -0.994 61.257 62.300 -0.082 0.000 0.886 47 V CB 1.637 33.405 31.823 -0.090 0.000 1.007 47 V HN 0.180 nan 8.190 nan 0.000 0.426 48 S N 3.263 118.923 115.700 -0.067 0.000 2.565 48 S HA 0.449 4.919 4.470 0.001 0.000 0.274 48 S C 0.717 175.305 174.600 -0.021 0.000 1.309 48 S CA 0.510 58.678 58.200 -0.054 0.000 1.043 48 S CB 0.861 64.047 63.200 -0.022 0.000 0.939 48 S HN 1.455 nan 8.310 nan 0.000 0.504 49 S N 1.303 117.026 115.700 0.039 0.000 3.631 49 S HA -0.120 4.351 4.470 0.001 0.000 0.366 49 S C -0.006 174.575 174.600 -0.032 0.000 0.993 49 S CA 0.571 58.825 58.200 0.089 0.000 1.167 49 S CB -2.056 61.213 63.200 0.115 0.000 0.909 49 S HN 0.827 nan 8.310 nan 0.000 0.478 50 V N 1.990 121.858 119.914 -0.077 0.000 2.446 50 V HA 0.197 4.318 4.120 0.001 0.000 0.276 50 V C -1.613 174.392 176.094 -0.149 0.000 1.030 50 V CA -1.513 60.716 62.300 -0.119 0.000 1.033 50 V CB 0.058 31.788 31.823 -0.155 0.000 0.993 50 V HN 0.151 nan 8.190 nan 0.000 0.477 51 P HA 0.176 nan 4.420 nan 0.000 0.266 51 P C -0.480 176.726 177.300 -0.156 0.000 1.195 51 P CA 0.113 63.133 63.100 -0.133 0.000 0.768 51 P CB 0.384 32.027 31.700 -0.094 0.000 0.838 52 L N 4.942 126.072 121.223 -0.155 0.000 2.495 52 L HA 0.289 4.629 4.340 0.001 0.000 0.248 52 L C -1.748 175.069 176.870 -0.087 0.000 1.229 52 L CA -1.606 53.139 54.840 -0.157 0.000 0.942 52 L CB 1.510 43.461 42.059 -0.180 0.000 1.242 52 L HN 0.220 nan 8.230 nan 0.000 0.484 53 P HA -0.085 nan 4.420 nan 0.000 0.217 53 P C 1.413 178.718 177.300 0.008 0.000 1.150 53 P CA 1.049 64.134 63.100 -0.025 0.000 0.832 53 P CB 0.389 32.076 31.700 -0.022 0.000 0.787 54 S N -0.696 115.013 115.700 0.015 0.000 2.428 54 S HA -0.063 4.408 4.470 0.001 0.000 0.230 54 S C 1.716 176.371 174.600 0.091 0.000 1.014 54 S CA 0.483 58.718 58.200 0.059 0.000 0.957 54 S CB -0.949 62.292 63.200 0.069 0.000 0.784 54 S HN 0.046 nan 8.310 nan 0.000 0.499 55 L N 2.348 123.606 121.223 0.059 0.000 2.027 55 L HA 0.077 4.417 4.340 0.001 0.000 0.206 55 L C 2.392 179.328 176.870 0.111 0.000 1.074 55 L CA 1.632 56.520 54.840 0.079 0.000 0.745 55 L CB -0.544 41.544 42.059 0.049 0.000 0.898 55 L HN 0.133 nan 8.230 nan 0.000 0.433 56 R N -0.736 119.814 120.500 0.083 0.000 2.091 56 R HA -0.158 4.182 4.340 0.001 0.000 0.238 56 R C 2.112 178.498 176.300 0.144 0.000 1.136 56 R CA 1.479 57.665 56.100 0.143 0.000 0.959 56 R CB -0.743 29.642 30.300 0.141 0.000 0.856 56 R HN 0.555 nan 8.270 nan 0.000 0.437 57 G N 0.167 109.028 108.800 0.101 0.000 2.421 57 G HA2 -0.313 3.647 3.960 0.001 0.000 0.216 57 G HA3 -0.313 3.647 3.960 0.001 0.000 0.216 57 G C 1.306 176.231 174.900 0.042 0.000 1.171 57 G CA 0.612 45.741 45.100 0.048 0.000 0.775 57 G HN 0.391 nan 8.290 nan 0.000 0.543 58 F N 1.382 121.313 119.950 -0.031 0.000 2.091 58 F HA -0.142 4.386 4.527 0.001 0.000 0.299 58 F C 2.546 178.278 175.800 -0.115 0.000 1.103 58 F CA 1.628 59.595 58.000 -0.055 0.000 1.228 58 F CB -0.056 38.914 39.000 -0.050 0.000 0.984 58 F HN 0.103 nan 8.300 nan 0.000 0.477 59 I N -0.076 120.546 120.570 0.087 0.000 2.252 59 I HA -0.291 3.879 4.170 0.001 0.000 0.245 59 I C 2.472 178.505 176.117 -0.140 0.000 1.102 59 I CA 1.493 62.796 61.300 0.005 0.000 1.385 59 I CB -0.684 37.422 38.000 0.176 0.000 1.064 59 I HN 0.120 nan 8.210 nan 0.000 0.414 60 K N 1.835 122.083 120.400 -0.254 0.000 2.032 60 K HA -0.269 4.052 4.320 0.001 0.000 0.209 60 K C 2.243 178.575 176.600 -0.446 0.000 1.048 60 K CA 1.735 57.597 56.287 -0.707 0.000 0.927 60 K CB -0.108 31.933 32.500 -0.764 0.000 0.712 60 K HN 0.093 nan 8.250 nan 0.000 0.441 61 K N 0.446 120.668 120.400 -0.296 0.000 2.089 61 K HA -0.159 4.161 4.320 0.001 0.000 0.210 61 K C 0.441 176.916 176.600 -0.208 0.000 1.048 61 K CA 1.370 57.520 56.287 -0.228 0.000 0.926 61 K CB 0.054 32.419 32.500 -0.225 0.000 0.714 61 K HN 0.190 nan 8.250 nan 0.000 0.448 74 V N 3.184 122.828 119.914 -0.451 0.000 2.623 74 V HA 0.442 4.563 4.120 0.001 0.000 0.304 74 V C -0.793 174.992 176.094 -0.515 0.000 1.054 74 V CA -0.742 61.278 62.300 -0.467 0.000 0.882 74 V CB 1.553 33.277 31.823 -0.165 0.000 1.002 74 V HN 0.779 nan 8.190 nan 0.000 0.424 75 L N 4.053 124.958 121.223 -0.530 0.000 2.453 75 L HA 0.305 4.646 4.340 0.001 0.000 0.272 75 L C 0.560 177.396 176.870 -0.057 0.000 1.182 75 L CA 0.497 55.184 54.840 -0.255 0.000 0.858 75 L CB 0.175 42.099 42.059 -0.224 0.000 1.120 75 L HN 0.626 nan 8.230 nan 0.000 0.474 76 D N 2.794 123.195 120.400 0.002 0.000 2.339 76 D HA 0.253 4.894 4.640 0.001 0.000 0.245 76 D C -0.027 176.282 176.300 0.015 0.000 1.115 76 D CA -0.127 53.880 54.000 0.012 0.000 0.917 76 D CB 1.215 42.026 40.800 0.018 0.000 1.192 76 D HN 0.456 nan 8.370 nan 0.000 0.428 77 E N -0.571 119.603 120.200 -0.043 0.000 2.238 77 E HA 0.446 4.797 4.350 0.001 0.000 0.267 77 E C -0.683 175.835 176.600 -0.137 0.000 0.887 77 E CA -0.778 55.525 56.400 -0.161 0.000 0.769 77 E CB 1.824 31.425 29.700 -0.165 0.000 1.187 77 E HN 0.294 nan 8.360 nan 0.000 0.416 78 T N -0.375 114.063 114.554 -0.193 0.000 3.305 78 T HA 0.309 4.660 4.350 0.001 0.000 0.348 78 T C -2.508 172.103 174.700 -0.148 0.000 1.394 78 T CA -1.771 60.258 62.100 -0.119 0.000 1.549 78 T CB 0.198 69.026 68.868 -0.066 0.000 0.962 78 T HN 0.171 nan 8.240 nan 0.000 0.609 79 P HA 0.466 nan 4.420 nan 0.000 0.272 79 P C -0.211 177.032 177.300 -0.095 0.000 1.230 79 P CA -0.321 62.700 63.100 -0.132 0.000 0.788 79 P CB 0.693 32.333 31.700 -0.099 0.000 0.949 80 A N 2.804 125.562 122.820 -0.102 0.000 2.304 80 A HA 0.373 4.693 4.320 0.001 0.000 0.301 80 A C 0.374 177.950 177.584 -0.014 0.000 1.132 80 A CA -0.815 51.169 52.037 -0.087 0.000 0.819 80 A CB 0.001 18.897 19.000 -0.173 0.000 1.094 80 A HN 0.610 nan 8.150 nan 0.000 0.492 81 L N 2.246 123.490 121.223 0.034 0.000 2.540 81 L HA 0.007 4.347 4.340 0.001 0.000 0.276 81 L C 0.374 177.371 176.870 0.211 0.000 1.212 81 L CA -0.181 54.719 54.840 0.100 0.000 0.893 81 L CB 0.427 42.552 42.059 0.111 0.000 1.138 81 L HN 0.705 nan 8.230 nan 0.000 0.491 82 Q N 2.865 122.771 119.800 0.176 0.000 2.373 82 Q HA 0.019 4.360 4.340 0.001 0.000 0.255 82 Q C 1.011 177.120 176.000 0.181 0.000 0.980 82 Q CA 0.196 56.138 55.803 0.230 0.000 0.882 82 Q CB 1.279 30.090 28.738 0.122 0.000 1.249 82 Q HN 0.645 nan 8.270 nan 0.000 0.438 83 I N 1.888 122.503 120.570 0.075 0.000 2.361 83 I HA -0.279 3.892 4.170 0.001 0.000 0.251 83 I C 2.013 178.042 176.117 -0.146 0.000 1.133 83 I CA 1.343 62.468 61.300 -0.292 0.000 1.413 83 I CB 0.142 37.638 38.000 -0.841 0.000 1.073 83 I HN 0.668 nan 8.210 nan 0.000 0.424 84 E N 0.277 120.433 120.200 -0.073 0.000 2.338 84 E HA -0.205 4.146 4.350 0.001 0.000 0.197 84 E C 0.668 177.263 176.600 -0.009 0.000 1.007 84 E CA 0.956 57.329 56.400 -0.045 0.000 0.849 84 E CB -0.622 29.061 29.700 -0.028 0.000 0.774 84 E HN 0.624 nan 8.360 nan 0.000 0.506 85 N N 0.650 119.361 118.700 0.017 0.000 2.203 85 N HA 0.206 4.946 4.740 0.001 0.000 0.207 85 N C 0.101 175.647 175.510 0.061 0.000 1.130 85 N CA -0.051 53.023 53.050 0.040 0.000 0.861 85 N CB 1.000 39.515 38.487 0.047 0.000 1.005 85 N HN 0.197 nan 8.380 nan 0.000 0.507 86 I N 1.200 121.801 120.570 0.051 0.000 2.365 86 I HA 0.045 4.215 4.170 0.001 0.000 0.291 86 I C 0.376 176.536 176.117 0.071 0.000 1.004 86 I CA -0.599 60.748 61.300 0.079 0.000 1.311 86 I CB 0.639 38.685 38.000 0.077 0.000 1.401 86 I HN 0.001 nan 8.210 nan 0.000 0.491 87 H N 6.205 125.295 119.070 0.033 0.000 2.819 87 H HA 0.436 4.992 4.556 0.001 0.000 0.303 87 H C -1.200 174.146 175.328 0.030 0.000 1.058 87 H CA -0.130 55.933 56.048 0.025 0.000 1.471 87 H CB 0.686 30.464 29.762 0.026 0.000 1.480 87 H HN 0.266 nan 8.280 nan 0.000 0.517 88 V N 5.557 125.155 119.914 -0.526 0.000 2.531 88 V HA 0.121 4.241 4.120 0.001 0.000 0.301 88 V C -0.310 175.466 176.094 -0.531 0.000 1.034 88 V CA -1.189 60.890 62.300 -0.369 0.000 0.865 88 V CB 1.709 33.431 31.823 -0.169 0.000 0.995 88 V HN 0.856 nan 8.190 nan 0.000 0.424 89 D N 5.029 125.248 120.400 -0.302 0.000 2.506 89 D HA 0.161 4.801 4.640 0.001 0.000 0.234 89 D C -2.168 174.064 176.300 -0.113 0.000 1.143 89 D CA -0.489 53.436 54.000 -0.125 0.000 0.871 89 D CB 0.686 41.493 40.800 0.011 0.000 1.190 89 D HN 0.324 nan 8.370 nan 0.000 0.459 90 P HA 0.101 nan 4.420 nan 0.000 0.268 90 P C -2.314 174.963 177.300 -0.040 0.000 1.208 90 P CA -0.777 62.291 63.100 -0.052 0.000 0.777 90 P CB -0.228 31.460 31.700 -0.020 0.000 0.875 91 P HA 0.134 nan 4.420 nan 0.000 0.272 91 P C -0.377 176.937 177.300 0.023 0.000 1.230 91 P CA -0.107 62.971 63.100 -0.038 0.000 0.788 91 P CB 0.709 32.385 31.700 -0.041 0.000 0.949 92 K N 0.949 121.370 120.400 0.035 0.000 2.276 92 K HA 0.123 4.443 4.320 0.001 0.000 0.259 92 K C 0.619 177.412 176.600 0.320 0.000 1.001 92 K CA -0.075 56.300 56.287 0.146 0.000 0.927 92 K CB 0.220 32.825 32.500 0.176 0.000 0.969 92 K HN 0.430 nan 8.250 nan 0.000 0.490 93 Q N 1.500 121.459 119.800 0.265 0.000 2.342 93 Q HA 0.243 4.583 4.340 0.001 0.000 0.267 93 Q C -1.229 174.860 176.000 0.147 0.000 1.038 93 Q CA -0.452 55.495 55.803 0.241 0.000 0.832 93 Q CB 2.095 30.905 28.738 0.119 0.000 1.323 93 Q HN 0.704 nan 8.270 nan 0.000 0.448 94 Y N 2.298 122.466 120.300 -0.221 0.000 2.520 94 Y HA 0.181 4.732 4.550 0.001 0.000 0.339 94 Y C -2.062 173.675 175.900 -0.272 0.000 1.113 94 Y CA -2.028 55.847 58.100 -0.375 0.000 1.255 94 Y CB 1.498 39.419 38.460 -0.899 0.000 1.099 94 Y HN 0.445 nan 8.280 nan 0.000 0.628 95 P HA -0.234 nan 4.420 nan 0.000 0.215 95 P C 1.374 178.637 177.300 -0.062 0.000 1.157 95 P CA 1.746 64.848 63.100 0.004 0.000 0.868 95 P CB 0.257 31.978 31.700 0.034 0.000 0.788 96 E N -0.654 119.551 120.200 0.007 0.000 2.152 96 E HA -0.184 4.167 4.350 0.001 0.000 0.192 96 E C 2.083 178.429 176.600 -0.424 0.000 0.983 96 E CA 0.938 57.294 56.400 -0.073 0.000 0.818 96 E CB -1.417 28.362 29.700 0.133 0.000 0.758 96 E HN 0.293 nan 8.360 nan 0.000 0.467 97 F N 2.213 121.574 119.950 -0.981 0.000 2.146 97 F HA -0.163 4.365 4.527 0.001 0.000 0.298 97 F C 2.191 177.537 175.800 -0.757 0.000 1.096 97 F CA 1.212 58.390 58.000 -1.369 0.000 1.275 97 F CB 0.116 38.050 39.000 -1.778 0.000 1.008 97 F HN -0.184 nan 8.300 nan 0.000 0.480 98 V N 0.804 120.338 119.914 -0.635 0.000 2.453 98 V HA -0.218 3.902 4.120 0.001 0.000 0.247 98 V C 2.360 178.229 176.094 -0.374 0.000 1.048 98 V CA 1.899 63.896 62.300 -0.504 0.000 1.049 98 V CB -0.687 30.989 31.823 -0.245 0.000 0.672 98 V HN 0.263 nan 8.190 nan 0.000 0.457 99 R N -0.090 120.235 120.500 -0.292 0.000 2.096 99 R HA -0.201 4.139 4.340 0.001 0.000 0.235 99 R C 2.367 178.532 176.300 -0.224 0.000 1.127 99 R CA 1.657 57.631 56.100 -0.209 0.000 0.968 99 R CB -0.232 29.984 30.300 -0.140 0.000 0.861 99 R HN 0.433 nan 8.270 nan 0.000 0.440 100 E N 0.606 120.634 120.200 -0.287 0.000 2.072 100 E HA -0.138 4.212 4.350 0.001 0.000 0.191 100 E C 1.647 178.178 176.600 -0.115 0.000 0.985 100 E CA 0.767 57.059 56.400 -0.180 0.000 0.801 100 E CB -0.148 29.442 29.700 -0.183 0.000 0.750 100 E HN 0.032 nan 8.360 nan 0.000 0.452 101 L N 1.101 122.131 121.223 -0.321 0.000 2.043 101 L HA -0.168 4.173 4.340 0.001 0.000 0.212 101 L C 1.800 178.692 176.870 0.036 0.000 1.075 101 L CA 1.853 56.593 54.840 -0.167 0.000 0.752 101 L CB -0.443 41.290 42.059 -0.543 0.000 0.891 101 L HN 0.083 nan 8.230 nan 0.000 0.432 102 K N -1.232 119.100 120.400 -0.112 0.000 2.442 102 K HA 0.001 4.322 4.320 0.001 0.000 0.198 102 K C 1.806 178.301 176.600 -0.175 0.000 1.042 102 K CA 0.777 57.005 56.287 -0.099 0.000 0.958 102 K CB -0.137 32.294 32.500 -0.116 0.000 0.766 102 K HN 0.350 nan 8.250 nan 0.000 0.474 103 A N -0.131 122.497 122.820 -0.319 0.000 2.167 103 A HA 0.024 4.344 4.320 0.001 0.000 0.214 103 A C 1.253 178.291 177.584 -0.910 0.000 1.151 103 A CA 0.834 52.482 52.037 -0.648 0.000 0.735 103 A CB -0.138 18.329 19.000 -0.890 0.000 0.802 103 A HN 0.243 nan 8.150 nan 0.000 0.467 104 F N -3.312 116.587 119.950 -0.084 0.000 2.815 104 F HA 0.399 4.927 4.527 0.001 0.000 0.328 104 F C -0.014 175.526 175.800 -0.434 0.000 0.982 104 F CA -0.598 57.259 58.000 -0.238 0.000 1.154 104 F CB 0.529 39.368 39.000 -0.268 0.000 0.980 104 F HN -0.009 nan 8.300 nan 0.000 0.603 105 F N 1.404 121.359 119.950 0.008 0.000 2.492 105 F HA 0.560 5.087 4.527 0.001 0.000 0.327 105 F C 0.023 175.772 175.800 -0.085 0.000 1.079 105 F CA -1.359 56.603 58.000 -0.063 0.000 0.967 105 F CB 1.058 40.001 39.000 -0.095 0.000 1.169 105 F HN -0.374 nan 8.300 nan 0.000 0.472 106 L N 3.392 124.671 121.223 0.094 0.000 2.418 106 L HA 0.278 4.619 4.340 0.001 0.000 0.265 106 L C -1.517 175.379 176.870 0.043 0.000 1.143 106 L CA -1.684 53.181 54.840 0.042 0.000 0.809 106 L CB 0.648 42.729 42.059 0.036 0.000 1.124 106 L HN 0.397 nan 8.230 nan 0.000 0.456 107 P HA -0.200 nan 4.420 nan 0.000 0.217 107 P C 0.933 178.252 177.300 0.032 0.000 1.148 107 P CA 1.138 64.246 63.100 0.014 0.000 0.828 107 P CB 0.184 31.888 31.700 0.006 0.000 0.783 108 D N -0.731 119.698 120.400 0.049 0.000 2.218 108 D HA -0.176 4.464 4.640 0.001 0.000 0.204 108 D C 1.602 177.957 176.300 0.091 0.000 0.976 108 D CA 1.101 55.147 54.000 0.077 0.000 0.853 108 D CB -0.255 40.599 40.800 0.090 0.000 0.939 108 D HN 0.217 nan 8.370 nan 0.000 0.481 109 Q N -0.891 118.945 119.800 0.060 0.000 2.319 109 Q HA 0.234 4.574 4.340 0.001 0.000 0.202 109 Q C -0.293 175.695 176.000 -0.020 0.000 0.896 109 Q CA 0.067 55.889 55.803 0.031 0.000 0.942 109 Q CB 0.870 29.609 28.738 0.003 0.000 1.083 109 Q HN 0.310 nan 8.270 nan 0.000 0.510 110 L N 1.505 122.717 121.223 -0.019 0.000 2.349 110 L HA 0.521 4.861 4.340 0.001 0.000 0.278 110 L C -0.632 176.210 176.870 -0.046 0.000 0.996 110 L CA -0.822 53.980 54.840 -0.063 0.000 0.825 110 L CB 1.256 43.277 42.059 -0.063 0.000 1.243 110 L HN -0.174 nan 8.230 nan 0.000 0.412 111 K N 2.553 122.898 120.400 -0.092 0.000 2.443 111 K HA 0.406 4.726 4.320 0.001 0.000 0.252 111 K C -0.739 175.784 176.600 -0.127 0.000 0.933 111 K CA -0.575 55.657 56.287 -0.091 0.000 0.792 111 K CB 2.827 35.251 32.500 -0.127 0.000 1.185 111 K HN 0.645 nan 8.250 nan 0.000 0.425 112 D N -0.594 119.757 120.400 -0.082 0.000 2.602 112 D HA -0.042 4.598 4.640 0.001 0.000 0.265 112 D C -0.192 176.066 176.300 -0.070 0.000 1.454 112 D CA -0.243 53.706 54.000 -0.085 0.000 0.795 112 D CB 0.149 40.921 40.800 -0.047 0.000 1.140 112 D HN 0.489 nan 8.370 nan 0.000 0.486 113 D N 0.529 120.896 120.400 -0.055 0.000 2.371 113 D HA -0.019 4.621 4.640 0.001 0.000 0.242 113 D C 1.000 177.261 176.300 -0.064 0.000 1.218 113 D CA -0.571 53.403 54.000 -0.044 0.000 0.945 113 D CB 2.157 42.949 40.800 -0.014 0.000 1.137 113 D HN -0.072 nan 8.370 nan 0.000 0.464 114 K N -0.608 119.747 120.400 -0.075 0.000 2.057 114 K HA -0.191 4.130 4.320 0.001 0.000 0.207 114 K C 2.176 178.714 176.600 -0.103 0.000 1.049 114 K CA 0.732 56.959 56.287 -0.100 0.000 0.931 114 K CB -0.256 32.169 32.500 -0.125 0.000 0.714 114 K HN 0.373 nan 8.250 nan 0.000 0.440 115 L N 1.124 122.288 121.223 -0.100 0.000 1.989 115 L HA -0.159 4.182 4.340 0.001 0.000 0.211 115 L C 2.250 179.158 176.870 0.063 0.000 1.071 115 L CA 2.241 57.040 54.840 -0.068 0.000 0.749 115 L CB -0.829 41.223 42.059 -0.012 0.000 0.890 115 L HN 0.230 nan 8.230 nan 0.000 0.431 116 A N -0.451 122.391 122.820 0.037 0.000 1.883 116 A HA -0.250 4.071 4.320 0.001 0.000 0.217 116 A C 2.419 179.950 177.584 -0.088 0.000 1.186 116 A CA 2.038 53.962 52.037 -0.188 0.000 0.624 116 A CB -0.595 18.198 19.000 -0.344 0.000 0.822 116 A HN 0.533 nan 8.150 nan 0.000 0.444 117 R N -0.595 119.853 120.500 -0.088 0.000 2.070 117 R HA -0.065 4.275 4.340 0.001 0.000 0.233 117 R C 2.091 178.389 176.300 -0.003 0.000 1.137 117 R CA 1.701 57.756 56.100 -0.075 0.000 0.945 117 R CB -0.564 29.676 30.300 -0.099 0.000 0.845 117 R HN 0.581 nan 8.270 nan 0.000 0.430 118 I N 0.726 121.317 120.570 0.036 0.000 2.208 118 I HA -0.286 3.884 4.170 0.001 0.000 0.245 118 I C 2.430 178.685 176.117 0.229 0.000 1.097 118 I CA 1.870 63.264 61.300 0.157 0.000 1.363 118 I CB -0.696 37.416 38.000 0.187 0.000 1.051 118 I HN 0.373 nan 8.210 nan 0.000 0.413 119 T N -3.035 111.637 114.554 0.196 0.000 3.113 119 T HA -0.128 4.222 4.350 0.001 0.000 0.263 119 T C 0.992 175.606 174.700 -0.143 0.000 1.143 119 T CA 0.994 63.171 62.100 0.127 0.000 1.090 119 T CB -0.464 68.511 68.868 0.179 0.000 0.922 119 T HN 0.411 nan 8.240 nan 0.000 0.521 120 H N -0.342 118.705 119.070 -0.039 0.000 2.512 120 H HA 0.415 4.971 4.556 0.001 0.000 0.276 120 H C 1.348 176.608 175.328 -0.112 0.000 1.126 120 H CA -0.069 55.929 56.048 -0.083 0.000 1.060 120 H CB 0.655 30.327 29.762 -0.150 0.000 1.646 120 H HN 0.282 nan 8.280 nan 0.000 0.571 121 T N -1.015 113.494 114.554 -0.075 0.000 3.085 121 T HA 0.189 4.539 4.350 0.001 0.000 0.241 121 T C 0.150 174.643 174.700 -0.346 0.000 0.988 121 T CA 0.274 62.189 62.100 -0.308 0.000 1.117 121 T CB 0.355 68.866 68.868 -0.594 0.000 0.978 121 T HN 0.007 nan 8.240 nan 0.000 0.454 122 F N 1.162 121.126 119.950 0.024 0.000 2.450 122 F HA 0.651 5.179 4.527 0.001 0.000 0.332 122 F C 1.218 177.029 175.800 0.019 0.000 1.093 122 F CA -1.106 56.910 58.000 0.027 0.000 1.003 122 F CB 1.176 40.201 39.000 0.042 0.000 1.151 122 F HN 0.126 nan 8.300 nan 0.000 0.474 123 G N 1.129 110.069 108.800 0.232 0.000 2.582 123 G HA2 0.285 4.246 3.960 0.001 0.000 0.232 123 G HA3 0.285 4.246 3.960 0.001 0.000 0.232 123 G C 0.069 175.069 174.900 0.167 0.000 1.458 123 G CA -0.494 44.705 45.100 0.165 0.000 1.062 123 G HN 0.452 nan 8.290 nan 0.000 0.566 124 K N 0.362 120.861 120.400 0.165 0.000 2.646 124 K HA 0.206 4.527 4.320 0.001 0.000 0.206 124 K C 0.802 177.473 176.600 0.119 0.000 1.069 124 K CA -0.233 56.158 56.287 0.173 0.000 1.067 124 K CB 0.489 33.189 32.500 0.334 0.000 0.807 124 K HN 0.478 nan 8.250 nan 0.000 0.482 125 S N -0.027 115.726 115.700 0.089 0.000 2.600 125 S HA 0.104 4.575 4.470 0.001 0.000 0.265 125 S C 1.456 176.048 174.600 -0.013 0.000 1.325 125 S CA -0.622 57.605 58.200 0.044 0.000 1.002 125 S CB 1.000 64.231 63.200 0.051 0.000 0.921 125 S HN 0.161 nan 8.310 nan 0.000 0.554 126 L N 1.319 122.513 121.223 -0.049 0.000 1.990 126 L HA -0.123 4.217 4.340 0.001 0.000 0.213 126 L C 2.840 179.597 176.870 -0.188 0.000 1.072 126 L CA 2.264 57.029 54.840 -0.125 0.000 0.755 126 L CB -0.905 41.065 42.059 -0.148 0.000 0.889 126 L HN 0.945 nan 8.230 nan 0.000 0.432 127 R N -0.714 119.701 120.500 -0.142 0.000 2.103 127 R HA -0.206 4.134 4.340 0.001 0.000 0.242 127 R C 1.922 178.176 176.300 -0.076 0.000 1.142 127 R CA 2.011 58.043 56.100 -0.114 0.000 0.960 127 R CB -0.394 29.891 30.300 -0.025 0.000 0.858 127 R HN 0.495 nan 8.270 nan 0.000 0.439 128 D N 0.426 120.811 120.400 -0.025 0.000 2.097 128 D HA -0.153 4.487 4.640 0.001 0.000 0.195 128 D C 1.999 178.150 176.300 -0.249 0.000 0.989 128 D CA 1.155 55.149 54.000 -0.010 0.000 0.827 128 D CB -0.147 40.718 40.800 0.109 0.000 0.966 128 D HN 0.302 nan 8.370 nan 0.000 0.456 129 L N 0.522 121.630 121.223 -0.190 0.000 2.093 129 L HA -0.111 4.229 4.340 0.001 0.000 0.208 129 L C 2.385 179.101 176.870 -0.257 0.000 1.085 129 L CA 0.372 55.074 54.840 -0.231 0.000 0.755 129 L CB -0.169 41.798 42.059 -0.152 0.000 0.904 129 L HN 0.034 nan 8.230 nan 0.000 0.435 130 I N 0.136 120.560 120.570 -0.242 0.000 2.179 130 I HA -0.266 3.905 4.170 0.001 0.000 0.242 130 I C 2.700 178.713 176.117 -0.174 0.000 1.088 130 I CA 1.570 62.738 61.300 -0.220 0.000 1.357 130 I CB -0.985 36.834 38.000 -0.302 0.000 1.051 130 I HN 0.293 nan 8.210 nan 0.000 0.409 131 R N -0.103 120.281 120.500 -0.193 0.000 2.066 131 R HA -0.108 4.232 4.340 0.001 0.000 0.232 131 R C 2.337 178.483 176.300 -0.257 0.000 1.131 131 R CA 1.099 57.111 56.100 -0.146 0.000 0.955 131 R CB -0.651 29.636 30.300 -0.022 0.000 0.851 131 R HN 0.213 nan 8.270 nan 0.000 0.432 132 V N 1.347 120.907 119.914 -0.591 0.000 2.515 132 V HA -0.212 3.908 4.120 0.001 0.000 0.250 132 V C 2.034 178.027 176.094 -0.168 0.000 1.058 132 V CA 1.624 63.617 62.300 -0.511 0.000 1.064 132 V CB -0.294 31.065 31.823 -0.774 0.000 0.675 132 V HN 0.262 nan 8.190 nan 0.000 0.461 133 R N 0.136 120.517 120.500 -0.200 0.000 2.148 133 R HA -0.028 4.312 4.340 0.001 0.000 0.227 133 R C 1.976 178.246 176.300 -0.051 0.000 1.103 133 R CA 1.900 57.919 56.100 -0.136 0.000 0.983 133 R CB -0.331 29.877 30.300 -0.154 0.000 0.874 133 R HN 0.784 nan 8.270 nan 0.000 0.451 134 I N -4.058 116.491 120.570 -0.034 0.000 3.883 134 I HA 0.384 4.554 4.170 0.001 0.000 0.326 134 I C 0.750 176.896 176.117 0.049 0.000 1.283 134 I CA 0.365 61.672 61.300 0.011 0.000 1.161 134 I CB 0.700 38.709 38.000 0.015 0.000 1.012 134 I HN 0.117 nan 8.210 nan 0.000 0.421 135 G N 2.077 110.918 108.800 0.068 0.000 2.149 135 G HA2 -0.317 3.643 3.960 0.001 0.000 0.235 135 G HA3 -0.317 3.643 3.960 0.001 0.000 0.235 135 G C 0.098 175.086 174.900 0.147 0.000 1.018 135 G CA 0.316 45.490 45.100 0.124 0.000 0.728 135 G HN 0.665 nan 8.290 nan 0.000 0.508 136 Q N 0.274 120.158 119.800 0.140 0.000 2.423 136 Q HA 0.494 4.834 4.340 0.001 0.000 0.235 136 Q C -0.350 175.838 176.000 0.313 0.000 1.100 136 Q CA -0.370 55.539 55.803 0.177 0.000 0.908 136 Q CB 0.630 29.446 28.738 0.130 0.000 1.312 136 Q HN 0.269 nan 8.270 nan 0.000 0.497 137 V N 5.505 125.581 119.914 0.270 0.000 2.276 137 V HA 0.167 4.287 4.120 0.001 0.000 0.268 137 V C 0.423 176.578 176.094 0.103 0.000 1.032 137 V CA -0.467 61.987 62.300 0.256 0.000 0.810 137 V CB 0.969 32.933 31.823 0.235 0.000 1.060 137 V HN 0.732 nan 8.190 nan 0.000 0.446 138 K N 1.327 121.765 120.400 0.064 0.000 2.098 138 K HA 0.188 4.508 4.320 0.001 0.000 0.203 138 K C 0.474 177.061 176.600 -0.022 0.000 1.051 138 K CA 0.704 57.011 56.287 0.034 0.000 0.957 138 K CB 0.249 32.774 32.500 0.042 0.000 0.738 138 K HN 0.478 nan 8.250 nan 0.000 0.447 139 N N 0.943 119.594 118.700 -0.082 0.000 2.746 139 N HA 0.234 4.975 4.740 0.001 0.000 0.250 139 N C -1.458 173.957 175.510 -0.158 0.000 1.146 139 N CA -0.085 52.904 53.050 -0.102 0.000 0.828 139 N CB 1.837 40.271 38.487 -0.087 0.000 1.158 139 N HN 0.056 nan 8.380 nan 0.000 0.519 140 A N 2.539 125.272 122.820 -0.145 0.000 2.293 140 A HA 0.682 5.002 4.320 0.001 0.000 0.302 140 A C -2.131 175.354 177.584 -0.165 0.000 1.119 140 A CA -1.269 50.669 52.037 -0.166 0.000 0.823 140 A CB 0.412 19.328 19.000 -0.140 0.000 1.097 140 A HN 0.256 nan 8.150 nan 0.000 0.491 141 P HA 0.144 nan 4.420 nan 0.000 0.272 141 P C -0.499 176.643 177.300 -0.264 0.000 1.230 141 P CA -0.128 62.844 63.100 -0.213 0.000 0.788 141 P CB 0.748 32.337 31.700 -0.184 0.000 0.949 142 D N -0.260 119.895 120.400 -0.408 0.000 2.333 142 D HA 0.111 4.751 4.640 0.001 0.000 0.208 142 D C 0.385 176.474 176.300 -0.352 0.000 0.984 142 D CA 0.950 54.677 54.000 -0.454 0.000 0.873 142 D CB 0.318 40.597 40.800 -0.868 0.000 0.935 142 D HN 0.138 nan 8.370 nan 0.000 0.521 143 L N 0.335 121.355 121.223 -0.338 0.000 2.545 143 L HA 0.353 4.693 4.340 0.001 0.000 0.258 143 L C -2.055 174.687 176.870 -0.215 0.000 0.942 143 L CA -0.659 54.070 54.840 -0.185 0.000 0.855 143 L CB 2.170 44.236 42.059 0.011 0.000 1.374 143 L HN -0.337 nan 8.230 nan 0.000 0.411 144 I N 4.513 124.931 120.570 -0.253 0.000 2.378 144 I HA 0.638 4.808 4.170 0.001 0.000 0.291 144 I C -0.598 175.370 176.117 -0.249 0.000 0.992 144 I CA -0.455 60.633 61.300 -0.352 0.000 1.154 144 I CB 1.977 39.571 38.000 -0.675 0.000 1.315 144 I HN 0.287 nan 8.210 nan 0.000 0.448 145 V N 7.175 126.959 119.914 -0.217 0.000 2.555 145 V HA 0.493 4.613 4.120 0.001 0.000 0.302 145 V C -0.389 175.621 176.094 -0.141 0.000 1.038 145 V CA -0.666 61.502 62.300 -0.219 0.000 0.887 145 V CB 1.830 33.446 31.823 -0.344 0.000 0.991 145 V HN 0.392 nan 8.190 nan 0.000 0.434 146 L N 7.001 128.176 121.223 -0.080 0.000 2.408 146 L HA 0.433 4.774 4.340 0.001 0.000 0.257 146 L C -2.320 174.572 176.870 0.035 0.000 1.053 146 L CA -1.304 53.552 54.840 0.025 0.000 0.922 146 L CB 1.460 43.586 42.059 0.112 0.000 1.261 146 L HN 0.438 nan 8.230 nan 0.000 0.458 147 P HA 0.051 nan 4.420 nan 0.000 0.272 147 P C -0.146 177.264 177.300 0.184 0.000 1.223 147 P CA 0.085 63.273 63.100 0.147 0.000 0.784 147 P CB 0.872 32.673 31.700 0.169 0.000 0.923 148 H N -0.937 118.195 119.070 0.102 0.000 2.705 148 H HA 0.180 4.736 4.556 0.001 0.000 0.269 148 H C 0.614 175.964 175.328 0.035 0.000 0.998 148 H CA -0.237 55.837 56.048 0.042 0.000 1.193 148 H CB 0.641 30.410 29.762 0.012 0.000 1.485 148 H HN 0.540 nan 8.280 nan 0.000 0.521 149 S N -1.712 114.084 115.700 0.159 0.000 2.587 149 S HA -0.006 4.464 4.470 0.001 0.000 0.269 149 S C 0.242 174.911 174.600 0.114 0.000 1.154 149 S CA -0.853 57.421 58.200 0.123 0.000 0.824 149 S CB 1.770 65.031 63.200 0.103 0.000 1.118 149 S HN 0.294 nan 8.310 nan 0.000 0.462 150 H N 1.177 120.275 119.070 0.047 0.000 2.321 150 H HA -0.139 4.417 4.556 0.001 0.000 0.295 150 H C 1.436 176.785 175.328 0.036 0.000 1.102 150 H CA 2.925 58.999 56.048 0.043 0.000 1.266 150 H CB -0.095 29.690 29.762 0.039 0.000 1.363 150 H HN 0.747 nan 8.280 nan 0.000 0.492 151 E N 0.311 120.537 120.200 0.044 0.000 2.110 151 E HA -0.128 4.223 4.350 0.001 0.000 0.193 151 E C 2.260 178.807 176.600 -0.088 0.000 0.988 151 E CA 1.421 57.804 56.400 -0.028 0.000 0.804 151 E CB -0.055 29.664 29.700 0.030 0.000 0.745 151 E HN 0.676 nan 8.360 nan 0.000 0.458 152 E N -0.015 120.153 120.200 -0.053 0.000 2.106 152 E HA -0.126 4.225 4.350 0.001 0.000 0.192 152 E C 2.041 178.715 176.600 0.123 0.000 0.984 152 E CA 1.058 57.437 56.400 -0.034 0.000 0.806 152 E CB 0.047 29.728 29.700 -0.032 0.000 0.750 152 E HN 0.084 nan 8.360 nan 0.000 0.458 153 V N 1.743 121.677 119.914 0.033 0.000 2.343 153 V HA -0.273 3.848 4.120 0.001 0.000 0.247 153 V C 2.061 178.125 176.094 -0.050 0.000 1.051 153 V CA 1.894 64.196 62.300 0.003 0.000 1.036 153 V CB -0.540 31.255 31.823 -0.048 0.000 0.654 153 V HN 0.243 nan 8.190 nan 0.000 0.451 154 E N 0.040 120.140 120.200 -0.166 0.000 2.058 154 E HA -0.304 4.046 4.350 0.001 0.000 0.194 154 E C 2.382 178.944 176.600 -0.063 0.000 0.997 154 E CA 1.597 57.912 56.400 -0.141 0.000 0.801 154 E CB -0.230 29.360 29.700 -0.184 0.000 0.746 154 E HN 0.400 nan 8.360 nan 0.000 0.450 155 R N 1.074 121.537 120.500 -0.061 0.000 2.083 155 R HA -0.177 4.164 4.340 0.001 0.000 0.237 155 R C 2.275 178.617 176.300 0.070 0.000 1.137 155 R CA 1.151 57.210 56.100 -0.068 0.000 0.951 155 R CB -0.677 29.526 30.300 -0.161 0.000 0.851 155 R HN 0.172 nan 8.270 nan 0.000 0.434 156 L N -0.136 121.196 121.223 0.182 0.000 2.017 156 L HA -0.095 4.246 4.340 0.001 0.000 0.208 156 L C 2.074 179.016 176.870 0.122 0.000 1.073 156 L CA 1.690 56.614 54.840 0.141 0.000 0.745 156 L CB -0.639 41.448 42.059 0.048 0.000 0.894 156 L HN 0.115 nan 8.230 nan 0.000 0.432 157 V N -0.317 119.645 119.914 0.080 0.000 2.343 157 V HA -0.322 3.798 4.120 0.001 0.000 0.247 157 V C 2.589 178.749 176.094 0.110 0.000 1.051 157 V CA 1.976 64.325 62.300 0.081 0.000 1.036 157 V CB -0.714 31.132 31.823 0.037 0.000 0.654 157 V HN 0.568 nan 8.190 nan 0.000 0.451 158 Q N -0.421 119.426 119.800 0.079 0.000 2.061 158 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 158 Q C 2.320 178.429 176.000 0.182 0.000 0.984 158 Q CA 1.723 57.582 55.803 0.094 0.000 0.846 158 Q CB -0.277 28.477 28.738 0.027 0.000 0.902 158 Q HN 0.535 nan 8.270 nan 0.000 0.421 159 L N -0.052 121.298 121.223 0.211 0.000 2.056 159 L HA -0.160 4.180 4.340 0.001 0.000 0.207 159 L C 2.500 179.660 176.870 0.484 0.000 1.078 159 L CA 0.852 55.915 54.840 0.372 0.000 0.749 159 L CB -0.559 41.690 42.059 0.317 0.000 0.901 159 L HN 0.234 nan 8.230 nan 0.000 0.433 160 A N -0.596 122.439 122.820 0.359 0.000 1.933 160 A HA -0.303 4.017 4.320 0.001 0.000 0.218 160 A C 2.082 179.740 177.584 0.124 0.000 1.175 160 A CA 2.020 54.157 52.037 0.166 0.000 0.628 160 A CB -0.799 18.274 19.000 0.120 0.000 0.814 160 A HN 0.545 nan 8.150 nan 0.000 0.444 161 H N -0.269 118.851 119.070 0.083 0.000 2.326 161 H HA -0.052 4.505 4.556 0.001 0.000 0.301 161 H C 2.069 177.417 175.328 0.033 0.000 1.081 161 H CA 2.077 58.151 56.048 0.044 0.000 1.334 161 H CB -0.105 29.675 29.762 0.029 0.000 1.385 161 H HN 0.433 nan 8.280 nan 0.000 0.504 162 K N -0.568 119.883 120.400 0.085 0.000 2.063 162 K HA -0.191 4.130 4.320 0.001 0.000 0.208 162 K C 1.109 177.572 176.600 -0.228 0.000 1.048 162 K CA 1.746 57.983 56.287 -0.083 0.000 0.928 162 K CB -0.147 32.318 32.500 -0.058 0.000 0.713 162 K HN 0.413 nan 8.250 nan 0.000 0.442 163 Y N 0.197 120.485 120.300 -0.020 0.000 2.466 163 Y HA 0.081 4.631 4.550 0.001 0.000 0.272 163 Y C 0.294 176.185 175.900 -0.014 0.000 1.169 163 Y CA 0.089 58.172 58.100 -0.029 0.000 1.285 163 Y CB 0.268 38.636 38.460 -0.153 0.000 1.078 163 Y HN 0.222 nan 8.280 nan 0.000 0.523 164 N N 0.504 119.209 118.700 0.008 0.000 2.746 164 N HA -0.171 4.569 4.740 0.001 0.000 0.250 164 N C -1.713 173.806 175.510 0.015 0.000 1.055 164 N CA 0.350 53.388 53.050 -0.020 0.000 0.699 164 N CB -1.341 37.131 38.487 -0.026 0.000 0.919 164 N HN 0.018 nan 8.380 nan 0.000 0.548 165 V N 1.246 121.125 119.914 -0.058 0.000 2.417 165 V HA 0.418 4.539 4.120 0.001 0.000 0.291 165 V C 0.704 176.775 176.094 -0.039 0.000 1.024 165 V CA -0.941 61.301 62.300 -0.095 0.000 0.861 165 V CB 1.928 33.449 31.823 -0.503 0.000 0.985 165 V HN 0.130 nan 8.190 nan 0.000 0.436 166 V N 6.877 126.785 119.914 -0.009 0.000 2.585 166 V HA 0.205 4.325 4.120 0.001 0.000 0.296 166 V C 0.141 176.226 176.094 -0.014 0.000 1.035 166 V CA 0.294 62.589 62.300 -0.009 0.000 1.084 166 V CB 0.659 32.472 31.823 -0.017 0.000 0.953 166 V HN 0.749 nan 8.190 nan 0.000 0.483 167 I N 3.350 123.922 120.570 0.004 0.000 2.498 167 I HA 0.694 4.864 4.170 0.001 0.000 0.290 167 I C -0.872 175.249 176.117 0.007 0.000 1.032 167 I CA -0.705 60.600 61.300 0.007 0.000 1.073 167 I CB 1.993 40.010 38.000 0.028 0.000 1.251 167 I HN 0.355 nan 8.210 nan 0.000 0.426 168 I N 7.005 127.573 120.570 -0.003 0.000 2.439 168 I HA 0.415 4.585 4.170 0.001 0.000 0.283 168 I C -2.398 173.725 176.117 0.011 0.000 1.023 168 I CA -1.973 59.330 61.300 0.005 0.000 1.100 168 I CB 2.164 40.161 38.000 -0.006 0.000 1.238 168 I HN 0.394 nan 8.210 nan 0.000 0.445 169 P HA 0.246 nan 4.420 nan 0.000 0.275 169 P C -1.019 176.296 177.300 0.024 0.000 1.228 169 P CA -0.491 62.621 63.100 0.020 0.000 0.786 169 P CB 1.364 33.074 31.700 0.017 0.000 0.927 170 M N 1.881 121.500 119.600 0.031 0.000 2.327 170 M HA 0.650 5.130 4.480 0.001 0.000 0.298 170 M C -0.183 176.124 176.300 0.012 0.000 1.065 170 M CA -0.119 55.200 55.300 0.031 0.000 0.916 170 M CB 2.083 34.726 32.600 0.072 0.000 1.630 170 M HN 0.396 nan 8.290 nan 0.000 0.442 171 G N 1.855 110.647 108.800 -0.013 0.000 2.968 171 G HA2 0.393 4.354 3.960 0.001 0.000 0.206 171 G HA3 0.393 4.354 3.960 0.001 0.000 0.206 171 G C 0.640 175.516 174.900 -0.039 0.000 2.051 171 G CA 0.087 45.160 45.100 -0.045 0.000 0.773 171 G HN 0.912 nan 8.290 nan 0.000 0.741 172 G N -0.451 108.323 108.800 -0.043 0.000 2.712 172 G HA2 0.353 4.314 3.960 0.001 0.000 0.212 172 G HA3 0.353 4.314 3.960 0.001 0.000 0.212 172 G C 1.319 176.207 174.900 -0.021 0.000 1.142 172 G CA 0.909 45.992 45.100 -0.028 0.000 0.789 172 G HN 1.854 nan 8.290 nan 0.000 0.535 173 G N 0.202 109.003 108.800 0.001 0.000 2.179 173 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 173 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 173 G C 1.350 176.296 174.900 0.076 0.000 1.010 173 G CA 1.333 46.442 45.100 0.016 0.000 0.736 173 G HN 1.355 nan 8.290 nan 0.000 0.513 174 S N -0.517 115.259 115.700 0.126 0.000 2.558 174 S HA 0.091 4.562 4.470 0.001 0.000 0.217 174 S C 0.976 175.727 174.600 0.251 0.000 0.975 174 S CA 0.589 58.938 58.200 0.248 0.000 0.912 174 S CB -0.146 63.269 63.200 0.358 0.000 0.776 174 S HN 1.319 nan 8.310 nan 0.000 0.526 175 N N 1.975 120.787 118.700 0.187 0.000 2.395 175 N HA 0.059 4.799 4.740 0.001 0.000 0.246 175 N C 0.601 176.202 175.510 0.152 0.000 1.246 175 N CA 0.214 53.364 53.050 0.167 0.000 0.879 175 N CB 0.043 38.610 38.487 0.133 0.000 1.098 175 N HN 0.533 nan 8.380 nan 0.000 0.444 176 I N -1.470 119.184 120.570 0.139 0.000 3.927 176 I HA 0.197 4.367 4.170 0.001 0.000 0.332 176 I C 0.276 176.451 176.117 0.096 0.000 1.485 176 I CA -0.572 60.798 61.300 0.116 0.000 1.131 176 I CB 0.250 38.316 38.000 0.111 0.000 1.092 176 I HN 0.486 nan 8.210 nan 0.000 0.410 177 V N -2.136 117.834 119.914 0.093 0.000 3.380 177 V HA 0.641 4.761 4.120 0.001 0.000 0.307 177 V C 1.232 177.367 176.094 0.068 0.000 1.434 177 V CA 0.245 62.591 62.300 0.077 0.000 1.075 177 V CB -0.437 31.430 31.823 0.073 0.000 0.954 177 V HN 0.537 nan 8.190 nan 0.000 0.444 178 G N 0.616 109.461 108.800 0.075 0.000 2.160 178 G HA2 -0.210 3.750 3.960 0.001 0.000 0.251 178 G HA3 -0.210 3.750 3.960 0.001 0.000 0.251 178 G C 0.956 175.885 174.900 0.047 0.000 1.008 178 G CA 0.457 45.595 45.100 0.064 0.000 0.724 178 G HN 1.501 nan 8.290 nan 0.000 0.514 179 A N -0.200 122.653 122.820 0.055 0.000 2.067 179 A HA 0.349 4.670 4.320 0.001 0.000 0.219 179 A C 2.189 179.794 177.584 0.034 0.000 1.158 179 A CA 1.778 53.843 52.037 0.046 0.000 0.661 179 A CB -0.278 18.757 19.000 0.058 0.000 0.801 179 A HN 1.589 nan 8.150 nan 0.000 0.452 180 I N -3.651 116.936 120.570 0.028 0.000 4.018 180 I HA 0.296 4.467 4.170 0.001 0.000 0.337 180 I C 0.494 176.598 176.117 -0.021 0.000 1.327 180 I CA -0.155 61.150 61.300 0.009 0.000 1.100 180 I CB 0.196 38.203 38.000 0.012 0.000 1.025 180 I HN 0.143 nan 8.210 nan 0.000 0.396 181 E N 3.787 123.970 120.200 -0.028 0.000 2.223 181 E HA 0.308 4.658 4.350 0.001 0.000 0.282 181 E C -2.144 174.417 176.600 -0.065 0.000 1.046 181 E CA -2.315 54.038 56.400 -0.078 0.000 0.857 181 E CB 0.660 30.313 29.700 -0.077 0.000 1.055 181 E HN 0.143 nan 8.360 nan 0.000 0.409 182 P HA -0.096 nan 4.420 nan 0.000 0.265 182 P C 0.106 177.375 177.300 -0.052 0.000 1.187 182 P CA 0.005 63.065 63.100 -0.067 0.000 0.766 182 P CB 0.911 32.556 31.700 -0.091 0.000 0.820 183 V N 0.653 120.549 119.914 -0.030 0.000 3.307 183 V HA 0.036 4.156 4.120 0.001 0.000 0.253 183 V C 1.061 177.146 176.094 -0.016 0.000 1.149 183 V CA 1.589 63.880 62.300 -0.015 0.000 1.112 183 V CB 0.078 31.901 31.823 0.001 0.000 0.777 183 V HN 0.791 nan 8.190 nan 0.000 0.464 184 S N 0.179 115.866 115.700 -0.023 0.000 2.705 184 S HA 0.329 4.800 4.470 0.001 0.000 0.280 184 S C -0.295 174.284 174.600 -0.035 0.000 1.174 184 S CA -0.263 57.923 58.200 -0.022 0.000 0.823 184 S CB 1.605 64.798 63.200 -0.012 0.000 1.162 184 S HN 0.332 nan 8.310 nan 0.000 0.487 185 N N -0.297 118.385 118.700 -0.030 0.000 2.282 185 N HA 0.078 4.819 4.740 0.001 0.000 0.240 185 N C 0.737 176.231 175.510 -0.027 0.000 1.182 185 N CA 0.176 53.204 53.050 -0.037 0.000 0.874 185 N CB 0.075 38.542 38.487 -0.033 0.000 1.126 185 N HN 0.885 nan 8.380 nan 0.000 0.516 186 E N 0.848 121.035 120.200 -0.021 0.000 2.106 186 E HA -0.045 4.305 4.350 0.001 0.000 0.192 186 E C 0.336 176.926 176.600 -0.017 0.000 0.984 186 E CA 0.498 56.888 56.400 -0.017 0.000 0.806 186 E CB 0.144 29.835 29.700 -0.014 0.000 0.750 186 E HN 0.236 nan 8.360 nan 0.000 0.458 187 R N -0.208 120.286 120.500 -0.011 0.000 2.854 187 R HA 0.339 4.679 4.340 0.001 0.000 0.271 187 R C -1.036 175.294 176.300 0.050 0.000 0.996 187 R CA -1.083 55.024 56.100 0.013 0.000 0.961 187 R CB 1.280 31.588 30.300 0.014 0.000 1.182 187 R HN 0.013 nan 8.270 nan 0.000 0.479 188 F N 1.392 121.310 119.950 -0.052 0.000 2.608 188 F HA 0.001 4.528 4.527 0.001 0.000 0.380 188 F C 0.383 176.155 175.800 -0.046 0.000 1.083 188 F CA 1.114 59.106 58.000 -0.012 0.000 1.266 188 F CB 0.689 39.756 39.000 0.112 0.000 1.076 188 F HN 0.291 nan 8.300 nan 0.000 0.574 189 T N 5.892 120.188 114.554 -0.430 0.000 2.848 189 T HA 0.624 4.974 4.350 0.001 0.000 0.285 189 T C -1.435 173.052 174.700 -0.355 0.000 0.995 189 T CA -0.706 61.229 62.100 -0.275 0.000 0.970 189 T CB 0.974 69.747 68.868 -0.158 0.000 0.976 189 T HN 0.387 nan 8.240 nan 0.000 0.441 190 V N 4.460 124.276 119.914 -0.163 0.000 2.417 190 V HA 0.581 4.701 4.120 0.001 0.000 0.291 190 V C 0.469 176.509 176.094 -0.090 0.000 1.024 190 V CA -0.810 61.428 62.300 -0.104 0.000 0.861 190 V CB 1.683 33.535 31.823 0.048 0.000 0.985 190 V HN 1.022 nan 8.190 nan 0.000 0.436 191 S N 6.067 121.695 115.700 -0.120 0.000 2.465 191 S HA 0.502 4.973 4.470 0.001 0.000 0.279 191 S C -0.274 174.279 174.600 -0.079 0.000 1.201 191 S CA -0.554 57.601 58.200 -0.075 0.000 1.053 191 S CB -0.010 63.152 63.200 -0.063 0.000 0.953 191 S HN 0.528 nan 8.310 nan 0.000 0.488 192 I N 4.825 125.377 120.570 -0.030 0.000 2.269 192 I HA 0.171 4.341 4.170 0.001 0.000 0.293 192 I C 0.269 176.397 176.117 0.019 0.000 1.106 192 I CA -0.440 60.844 61.300 -0.026 0.000 1.248 192 I CB 0.411 38.403 38.000 -0.014 0.000 1.444 192 I HN 0.556 nan 8.210 nan 0.000 0.497 193 D N 7.461 127.879 120.400 0.030 0.000 2.338 193 D HA 0.092 4.732 4.640 0.001 0.000 0.255 193 D C 0.875 177.225 176.300 0.083 0.000 1.237 193 D CA -0.195 53.872 54.000 0.112 0.000 0.883 193 D CB 1.045 41.974 40.800 0.215 0.000 1.087 193 D HN 0.368 nan 8.370 nan 0.000 0.485 194 M N 3.326 122.962 119.600 0.060 0.000 2.659 194 M HA 0.014 4.495 4.480 0.001 0.000 0.243 194 M C 1.415 177.745 176.300 0.049 0.000 1.111 194 M CA 0.420 55.746 55.300 0.043 0.000 1.070 194 M CB -0.351 32.253 32.600 0.008 0.000 1.525 194 M HN 0.326 nan 8.290 nan 0.000 0.517 195 R N -0.077 120.466 120.500 0.072 0.000 2.307 195 R HA 0.036 4.377 4.340 0.001 0.000 0.199 195 R C 1.766 178.117 176.300 0.085 0.000 1.000 195 R CA 0.345 56.479 56.100 0.057 0.000 1.023 195 R CB 0.026 30.365 30.300 0.064 0.000 0.908 195 R HN 0.380 nan 8.270 nan 0.000 0.473 196 R N -0.081 120.492 120.500 0.122 0.000 2.275 196 R HA 0.112 4.452 4.340 0.001 0.000 0.199 196 R C 0.455 176.791 176.300 0.061 0.000 0.989 196 R CA 0.515 56.681 56.100 0.109 0.000 1.016 196 R CB 0.186 30.584 30.300 0.163 0.000 0.918 196 R HN 0.097 nan 8.270 nan 0.000 0.473 197 M N 1.839 121.474 119.600 0.059 0.000 3.117 197 M HA 0.102 4.582 4.480 0.001 0.000 0.292 197 M C -0.161 176.136 176.300 -0.005 0.000 1.357 197 M CA 0.097 55.419 55.300 0.035 0.000 1.463 197 M CB 0.271 32.902 32.600 0.052 0.000 1.105 197 M HN 0.164 nan 8.290 nan 0.000 0.553 198 N N -0.131 118.560 118.700 -0.017 0.000 2.365 198 N HA 0.212 4.952 4.740 0.001 0.000 0.257 198 N C -0.961 174.522 175.510 -0.044 0.000 1.287 198 N CA -0.709 52.316 53.050 -0.041 0.000 0.882 198 N CB 0.711 39.177 38.487 -0.035 0.000 1.250 198 N HN 0.152 nan 8.380 nan 0.000 0.507 199 K N 0.560 120.937 120.400 -0.039 0.000 2.159 199 K HA 0.341 4.661 4.320 0.001 0.000 0.266 199 K C -0.584 175.983 176.600 -0.055 0.000 0.975 199 K CA -0.683 55.582 56.287 -0.037 0.000 0.865 199 K CB 2.562 35.048 32.500 -0.022 0.000 1.087 199 K HN -0.055 nan 8.250 nan 0.000 0.446 200 V N 5.728 125.610 119.914 -0.054 0.000 2.446 200 V HA -0.016 4.104 4.120 0.001 0.000 0.276 200 V C 1.304 177.359 176.094 -0.064 0.000 1.030 200 V CA 0.228 62.481 62.300 -0.078 0.000 1.033 200 V CB -0.046 31.743 31.823 -0.057 0.000 0.993 200 V HN 0.712 nan 8.190 nan 0.000 0.477 201 L N 5.184 126.333 121.223 -0.124 0.000 2.095 201 L HA 0.156 4.497 4.340 0.001 0.000 0.204 201 L C 0.727 177.654 176.870 0.094 0.000 1.080 201 L CA 1.073 55.885 54.840 -0.047 0.000 0.759 201 L CB 0.009 42.017 42.059 -0.085 0.000 0.914 201 L HN 0.746 nan 8.230 nan 0.000 0.439 202 W N -2.456 118.846 121.300 0.003 0.000 3.146 202 W HA 0.619 5.279 4.660 0.001 0.000 0.319 202 W C -1.948 174.573 176.519 0.003 0.000 1.258 202 W CA -0.909 56.437 57.345 0.002 0.000 1.189 202 W CB 1.141 30.601 29.460 0.000 0.000 1.412 202 W HN -0.533 nan 8.180 nan 0.000 0.567 203 V N 1.878 122.024 119.914 0.386 0.000 2.540 203 V HA 0.205 4.325 4.120 0.001 0.000 0.302 203 V C -0.804 175.509 176.094 0.365 0.000 1.035 203 V CA -0.230 62.249 62.300 0.297 0.000 0.873 203 V CB 1.682 33.577 31.823 0.121 0.000 0.992 203 V HN 0.499 nan 8.190 nan 0.000 0.428 204 D N 3.600 124.240 120.400 0.400 0.000 2.454 204 D HA 0.316 4.956 4.640 0.001 0.000 0.225 204 D C 0.976 177.359 176.300 0.137 0.000 1.081 204 D CA -0.435 53.698 54.000 0.221 0.000 0.864 204 D CB 1.203 42.120 40.800 0.195 0.000 1.040 204 D HN 0.401 nan 8.370 nan 0.000 0.517 205 R N 2.007 122.558 120.500 0.086 0.000 2.189 205 R HA 0.053 4.394 4.340 0.001 0.000 0.218 205 R C 1.907 178.237 176.300 0.051 0.000 1.074 205 R CA 0.780 56.916 56.100 0.059 0.000 0.991 205 R CB 0.467 30.790 30.300 0.038 0.000 0.883 205 R HN 0.332 nan 8.270 nan 0.000 0.457 206 R N 0.084 120.611 120.500 0.044 0.000 2.073 206 R HA -0.038 4.302 4.340 0.001 0.000 0.229 206 R C 1.630 177.958 176.300 0.047 0.000 1.120 206 R CA 0.881 57.002 56.100 0.034 0.000 0.967 206 R CB 0.064 30.373 30.300 0.016 0.000 0.862 206 R HN 0.135 nan 8.270 nan 0.000 0.436 207 E N -0.056 120.181 120.200 0.062 0.000 2.371 207 E HA 0.026 4.377 4.350 0.001 0.000 0.194 207 E C 0.241 176.898 176.600 0.095 0.000 1.012 207 E CA 0.109 56.556 56.400 0.078 0.000 0.860 207 E CB 0.316 30.074 29.700 0.095 0.000 0.811 207 E HN 0.139 nan 8.360 nan 0.000 0.502 208 M N 1.121 120.780 119.600 0.099 0.000 2.298 208 M HA -0.144 4.337 4.480 0.001 0.000 0.196 208 M C -0.330 176.035 176.300 0.108 0.000 0.531 208 M CA 0.873 56.230 55.300 0.095 0.000 0.459 208 M CB -2.762 29.892 32.600 0.091 0.000 1.279 208 M HN 0.146 nan 8.290 nan 0.000 0.915 209 T N -2.015 112.629 114.554 0.150 0.000 2.883 209 T HA 0.970 5.321 4.350 0.001 0.000 0.296 209 T C -0.394 174.379 174.700 0.121 0.000 1.117 209 T CA -0.290 61.899 62.100 0.148 0.000 1.006 209 T CB 2.827 71.831 68.868 0.227 0.000 1.191 209 T HN 0.968 nan 8.240 nan 0.000 0.508 210 A N 0.085 122.850 122.820 -0.091 0.000 2.520 210 A HA 0.702 5.023 4.320 0.001 0.000 0.298 210 A C -0.590 176.587 177.584 -0.678 0.000 1.051 210 A CA -0.868 50.973 52.037 -0.326 0.000 0.690 210 A CB 1.319 20.227 19.000 -0.155 0.000 1.281 210 A HN 1.271 nan 8.150 nan 0.000 0.402 211 C N 3.283 121.825 119.300 -1.263 0.000 2.273 211 C HA 0.816 5.276 4.460 0.001 0.000 0.328 211 C C -0.540 174.113 174.990 -0.562 0.000 1.275 211 C CA -0.354 58.023 59.018 -1.069 0.000 1.704 211 C CB -1.733 24.982 27.740 -1.709 0.000 2.326 211 C HN 0.563 nan 8.230 nan 0.000 0.517 212 I N 5.849 126.230 120.570 -0.316 0.000 2.533 212 I HA 0.296 4.467 4.170 0.001 0.000 0.290 212 I C -0.300 175.741 176.117 -0.126 0.000 1.056 212 I CA -0.382 60.803 61.300 -0.191 0.000 1.057 212 I CB 1.867 39.780 38.000 -0.144 0.000 1.240 212 I HN 0.588 nan 8.210 nan 0.000 0.423 213 Q N 3.522 123.266 119.800 -0.093 0.000 2.311 213 Q HA 0.086 4.426 4.340 0.001 0.000 0.272 213 Q C 1.083 177.035 176.000 -0.079 0.000 1.012 213 Q CA -0.226 55.543 55.803 -0.055 0.000 0.891 213 Q CB 1.753 30.475 28.738 -0.026 0.000 1.201 213 Q HN 0.730 nan 8.270 nan 0.000 0.391 214 V N 0.199 120.070 119.914 -0.073 0.000 3.573 214 V HA 0.121 4.242 4.120 0.001 0.000 0.270 214 V C 1.248 177.251 176.094 -0.151 0.000 1.221 214 V CA 1.318 63.544 62.300 -0.123 0.000 1.163 214 V CB -0.252 31.501 31.823 -0.117 0.000 0.847 214 V HN 0.856 nan 8.190 nan 0.000 0.468 215 G N 0.257 108.997 108.800 -0.101 0.000 2.920 215 G HA2 0.112 4.072 3.960 0.001 0.000 0.208 215 G HA3 0.112 4.072 3.960 0.001 0.000 0.208 215 G C 0.656 175.475 174.900 -0.134 0.000 1.159 215 G CA 0.004 45.045 45.100 -0.097 0.000 0.784 215 G HN 0.567 nan 8.290 nan 0.000 0.535 216 I N 2.073 122.547 120.570 -0.161 0.000 2.710 216 I HA 0.086 4.256 4.170 0.001 0.000 0.286 216 I C 0.410 176.358 176.117 -0.281 0.000 1.181 216 I CA -0.608 60.585 61.300 -0.179 0.000 1.430 216 I CB 0.642 38.549 38.000 -0.155 0.000 1.367 216 I HN -0.049 nan 8.210 nan 0.000 0.577 217 M N 6.168 125.613 119.600 -0.258 0.000 2.241 217 M HA 0.165 4.646 4.480 0.001 0.000 0.335 217 M C 1.422 177.476 176.300 -0.410 0.000 1.122 217 M CA 0.071 55.164 55.300 -0.345 0.000 1.164 217 M CB 0.313 32.731 32.600 -0.303 0.000 1.459 217 M HN 0.791 nan 8.290 nan 0.000 0.461 218 G N 2.669 111.135 108.800 -0.555 0.000 2.553 218 G HA2 -0.179 3.782 3.960 0.001 0.000 0.218 218 G HA3 -0.179 3.782 3.960 0.001 0.000 0.218 218 G C -1.158 173.339 174.900 -0.673 0.000 1.195 218 G CA 0.763 45.442 45.100 -0.701 0.000 0.779 218 G HN 0.557 nan 8.290 nan 0.000 0.577 219 P HA -0.004 nan 4.420 nan 0.000 0.218 219 P C 1.468 178.718 177.300 -0.084 0.000 1.149 219 P CA 1.427 64.402 63.100 -0.209 0.000 0.817 219 P CB 0.105 31.675 31.700 -0.218 0.000 0.785 220 E N 0.104 120.215 120.200 -0.147 0.000 2.077 220 E HA -0.165 4.185 4.350 0.001 0.000 0.193 220 E C 1.890 178.466 176.600 -0.041 0.000 0.989 220 E CA 0.904 57.253 56.400 -0.085 0.000 0.800 220 E CB -1.220 28.416 29.700 -0.107 0.000 0.746 220 E HN 0.122 nan 8.360 nan 0.000 0.452 221 L N 0.247 121.441 121.223 -0.048 0.000 2.017 221 L HA -0.185 4.156 4.340 0.001 0.000 0.208 221 L C 2.014 178.932 176.870 0.080 0.000 1.073 221 L CA 1.711 56.555 54.840 0.007 0.000 0.745 221 L CB -0.242 41.829 42.059 0.020 0.000 0.894 221 L HN 0.124 nan 8.230 nan 0.000 0.432 222 E N 0.209 120.504 120.200 0.158 0.000 2.106 222 E HA -0.270 4.081 4.350 0.001 0.000 0.192 222 E C 2.004 178.679 176.600 0.124 0.000 0.984 222 E CA 1.219 57.726 56.400 0.180 0.000 0.806 222 E CB -0.175 29.695 29.700 0.284 0.000 0.750 222 E HN 0.513 nan 8.360 nan 0.000 0.458 223 K N 0.746 121.196 120.400 0.084 0.000 2.032 223 K HA -0.195 4.126 4.320 0.001 0.000 0.209 223 K C 2.109 178.753 176.600 0.073 0.000 1.048 223 K CA 1.403 57.724 56.287 0.056 0.000 0.927 223 K CB 0.151 32.661 32.500 0.017 0.000 0.712 223 K HN -0.039 nan 8.250 nan 0.000 0.441 224 Q N 0.417 120.245 119.800 0.047 0.000 2.123 224 Q HA -0.076 4.265 4.340 0.001 0.000 0.199 224 Q C 2.308 178.333 176.000 0.042 0.000 0.966 224 Q CA 1.059 56.883 55.803 0.035 0.000 0.845 224 Q CB -0.078 28.665 28.738 0.008 0.000 0.907 224 Q HN 0.416 nan 8.270 nan 0.000 0.439 225 L N 0.130 121.380 121.223 0.044 0.000 2.046 225 L HA -0.192 4.149 4.340 0.001 0.000 0.208 225 L C 2.624 179.517 176.870 0.038 0.000 1.077 225 L CA 1.154 56.009 54.840 0.024 0.000 0.747 225 L CB -0.704 41.358 42.059 0.005 0.000 0.896 225 L HN 0.362 nan 8.230 nan 0.000 0.432 226 H N 1.256 120.321 119.070 -0.008 0.000 2.387 226 H HA -0.166 4.390 4.556 0.001 0.000 0.299 226 H C 2.061 177.390 175.328 0.002 0.000 1.099 226 H CA 1.483 57.528 56.048 -0.005 0.000 1.315 226 H CB 0.265 30.031 29.762 0.007 0.000 1.380 226 H HN 0.271 nan 8.280 nan 0.000 0.513 227 K N 0.253 120.716 120.400 0.105 0.000 2.211 227 K HA -0.149 4.172 4.320 0.001 0.000 0.204 227 K C 1.403 178.000 176.600 -0.005 0.000 1.047 227 K CA 1.241 57.561 56.287 0.054 0.000 0.935 227 K CB 0.025 32.559 32.500 0.055 0.000 0.728 227 K HN 0.569 nan 8.250 nan 0.000 0.452 228 Q N -0.585 119.203 119.800 -0.020 0.000 2.189 228 Q HA 0.139 4.479 4.340 0.001 0.000 0.221 228 Q C 0.406 176.371 176.000 -0.059 0.000 0.848 228 Q CA 0.172 55.961 55.803 -0.023 0.000 1.007 228 Q CB 1.135 29.877 28.738 0.007 0.000 1.116 228 Q HN 0.420 nan 8.270 nan 0.000 0.481 229 G N 1.018 109.739 108.800 -0.131 0.000 2.153 229 G HA2 -0.282 3.678 3.960 0.001 0.000 0.252 229 G HA3 -0.282 3.678 3.960 0.001 0.000 0.252 229 G C 0.229 175.045 174.900 -0.140 0.000 0.994 229 G CA 0.543 45.545 45.100 -0.164 0.000 0.698 229 G HN 0.449 nan 8.290 nan 0.000 0.521 230 V N -4.102 115.730 119.914 -0.136 0.000 3.158 230 V HA 0.992 5.112 4.120 0.001 0.000 0.311 230 V C -0.119 175.862 176.094 -0.188 0.000 1.181 230 V CA -0.063 62.147 62.300 -0.150 0.000 1.054 230 V CB 1.907 33.664 31.823 -0.110 0.000 1.085 230 V HN 1.352 nan 8.190 nan 0.000 0.446 231 S N -0.364 115.098 115.700 -0.396 0.000 2.579 231 S HA 0.657 5.127 4.470 0.001 0.000 0.272 231 S C -0.259 173.996 174.600 -0.575 0.000 1.141 231 S CA -0.032 57.917 58.200 -0.419 0.000 0.843 231 S CB 1.858 64.836 63.200 -0.370 0.000 1.122 231 S HN 1.260 nan 8.310 nan 0.000 0.468 232 L N 3.916 125.011 121.223 -0.212 0.000 2.189 232 L HA 0.575 4.915 4.340 0.001 0.000 0.199 232 L C 1.721 178.601 176.870 0.018 0.000 1.074 232 L CA 2.429 57.238 54.840 -0.052 0.000 0.783 232 L CB -0.784 41.351 42.059 0.127 0.000 0.955 232 L HN 1.311 nan 8.230 nan 0.000 0.460 233 G N -1.655 107.171 108.800 0.043 0.000 2.176 233 G HA2 -0.320 3.640 3.960 0.001 0.000 0.232 233 G HA3 -0.320 3.640 3.960 0.001 0.000 0.232 233 G C 0.075 175.052 174.900 0.128 0.000 0.986 233 G CA 0.334 45.451 45.100 0.029 0.000 0.643 233 G HN 0.627 nan 8.290 nan 0.000 0.522 234 H N 1.081 120.147 119.070 -0.006 0.000 2.819 234 H HA 0.547 5.103 4.556 0.001 0.000 0.303 234 H C -0.594 174.571 175.328 -0.271 0.000 1.058 234 H CA 0.253 56.200 56.048 -0.168 0.000 1.471 234 H CB 1.153 30.721 29.762 -0.324 0.000 1.480 234 H HN 0.080 nan 8.280 nan 0.000 0.517 235 D N 7.299 127.378 120.400 -0.535 0.000 2.656 235 D HA 0.185 4.825 4.640 0.001 0.000 0.303 235 D C -2.831 173.387 176.300 -0.136 0.000 1.199 235 D CA -1.960 51.859 54.000 -0.303 0.000 0.797 235 D CB 0.641 41.333 40.800 -0.181 0.000 1.170 235 D HN 0.371 nan 8.370 nan 0.000 0.509 236 P HA 0.139 nan 4.420 nan 0.000 0.272 236 P C 0.371 177.852 177.300 0.303 0.000 1.240 236 P CA -0.197 62.920 63.100 0.027 0.000 0.791 236 P CB 1.241 32.886 31.700 -0.092 0.000 0.978 237 D N -0.326 120.260 120.400 0.310 0.000 2.264 237 D HA -0.097 4.543 4.640 0.001 0.000 0.208 237 D C 1.523 178.060 176.300 0.395 0.000 0.966 237 D CA 1.379 55.547 54.000 0.280 0.000 0.864 237 D CB -0.340 40.500 40.800 0.067 0.000 0.933 237 D HN 0.376 nan 8.370 nan 0.000 0.499 238 S N -0.735 115.192 115.700 0.380 0.000 2.634 238 S HA 0.027 4.497 4.470 0.001 0.000 0.221 238 S C 1.575 176.460 174.600 0.474 0.000 0.952 238 S CA -0.630 57.878 58.200 0.514 0.000 0.930 238 S CB -0.632 62.892 63.200 0.540 0.000 0.780 238 S HN 0.152 nan 8.310 nan 0.000 0.498 239 F N 3.324 123.391 119.950 0.195 0.000 2.082 239 F HA -0.276 4.251 4.527 0.001 0.000 0.298 239 F C 2.056 177.838 175.800 -0.031 0.000 1.091 239 F CA 2.340 60.404 58.000 0.107 0.000 1.230 239 F CB -0.491 38.464 39.000 -0.076 0.000 0.983 239 F HN 0.313 nan 8.300 nan 0.000 0.485 240 E N -1.390 118.609 120.200 -0.334 0.000 2.153 240 E HA -0.195 4.155 4.350 0.001 0.000 0.194 240 E C 0.798 176.785 176.600 -1.021 0.000 0.988 240 E CA 1.214 57.173 56.400 -0.735 0.000 0.811 240 E CB -0.286 29.033 29.700 -0.635 0.000 0.746 240 E HN 0.490 nan 8.360 nan 0.000 0.466 241 F N -0.068 119.809 119.950 -0.121 0.000 2.810 241 F HA 0.184 4.712 4.527 0.001 0.000 0.353 241 F C 0.053 175.777 175.800 -0.127 0.000 1.227 241 F CA -0.582 57.272 58.000 -0.242 0.000 1.210 241 F CB 0.819 39.450 39.000 -0.615 0.000 1.039 241 F HN -0.184 nan 8.300 nan 0.000 0.509 242 S N -1.089 114.637 115.700 0.042 0.000 2.667 242 S HA 0.875 5.345 4.470 0.001 0.000 0.292 242 S C -0.283 174.156 174.600 -0.270 0.000 1.126 242 S CA -0.598 57.637 58.200 0.059 0.000 0.881 242 S CB 2.234 65.683 63.200 0.415 0.000 1.132 242 S HN 0.092 nan 8.310 nan 0.000 0.492 243 T N -1.167 113.089 114.554 -0.496 0.000 2.932 243 T HA 0.553 4.903 4.350 0.001 0.000 0.289 243 T C 0.816 174.752 174.700 -1.273 0.000 1.039 243 T CA -0.803 60.862 62.100 -0.725 0.000 1.024 243 T CB 1.195 69.835 68.868 -0.381 0.000 1.090 243 T HN 0.591 nan 8.240 nan 0.000 0.496 244 L N 2.188 122.754 121.223 -1.095 0.000 2.042 244 L HA 0.164 4.504 4.340 0.001 0.000 0.210 244 L C 2.454 179.093 176.870 -0.385 0.000 1.076 244 L CA 2.693 57.057 54.840 -0.793 0.000 0.749 244 L CB -1.390 40.443 42.059 -0.377 0.000 0.893 244 L HN 0.978 nan 8.230 nan 0.000 0.432 245 G N -1.012 107.601 108.800 -0.313 0.000 2.446 245 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 245 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 245 G C 1.523 176.343 174.900 -0.134 0.000 1.168 245 G CA 0.637 45.624 45.100 -0.188 0.000 0.771 245 G HN 0.617 nan 8.290 nan 0.000 0.551 246 G N -0.100 108.605 108.800 -0.158 0.000 2.418 246 G HA2 -0.180 3.781 3.960 0.001 0.000 0.217 246 G HA3 -0.180 3.781 3.960 0.001 0.000 0.217 246 G C 1.574 176.560 174.900 0.143 0.000 1.158 246 G CA 0.966 46.055 45.100 -0.020 0.000 0.771 246 G HN 0.397 nan 8.290 nan 0.000 0.545 247 W N 0.824 122.147 121.300 0.038 0.000 2.358 247 W HA 0.112 4.772 4.660 0.001 0.000 0.303 247 W C 2.515 179.021 176.519 -0.021 0.000 1.208 247 W CA 0.189 57.573 57.345 0.065 0.000 1.274 247 W CB -1.284 28.238 29.460 0.103 0.000 1.138 247 W HN 0.168 nan 8.180 nan 0.000 0.515 248 L N 0.256 121.555 121.223 0.126 0.000 2.017 248 L HA -0.147 4.193 4.340 0.001 0.000 0.208 248 L C 2.611 179.447 176.870 -0.057 0.000 1.073 248 L CA 1.627 56.434 54.840 -0.055 0.000 0.745 248 L CB -1.319 40.585 42.059 -0.259 0.000 0.894 248 L HN -0.114 nan 8.230 nan 0.000 0.432 249 A N -0.516 122.282 122.820 -0.037 0.000 2.121 249 A HA -0.126 4.194 4.320 0.001 0.000 0.218 249 A C 2.139 179.751 177.584 0.047 0.000 1.154 249 A CA 1.818 53.850 52.037 -0.009 0.000 0.679 249 A CB -0.638 18.358 19.000 -0.007 0.000 0.795 249 A HN 0.531 nan 8.150 nan 0.000 0.458 250 T N -6.758 107.849 114.554 0.088 0.000 3.044 250 T HA 0.171 4.521 4.350 0.001 0.000 0.260 250 T C 0.519 175.284 174.700 0.109 0.000 1.019 250 T CA 0.389 62.553 62.100 0.107 0.000 0.921 250 T CB -1.046 67.912 68.868 0.150 0.000 1.053 250 T HN 0.597 nan 8.240 nan 0.000 0.533 251 C N 3.829 123.190 119.300 0.101 0.000 3.899 251 C HA -0.124 4.337 4.460 0.001 0.000 0.297 251 C C 1.169 176.231 174.990 0.119 0.000 1.371 251 C CA 0.331 59.404 59.018 0.092 0.000 2.088 251 C CB -3.281 24.502 27.740 0.072 0.000 1.346 251 C HN 0.982 nan 8.230 nan 0.000 0.658 252 S N 0.844 116.657 115.700 0.188 0.000 2.573 252 S HA 0.465 4.935 4.470 0.001 0.000 0.277 252 S C 0.444 175.161 174.600 0.195 0.000 1.346 252 S CA 0.226 58.550 58.200 0.207 0.000 1.034 252 S CB 1.106 64.466 63.200 0.267 0.000 0.879 252 S HN 1.532 nan 8.310 nan 0.000 0.528 253 S N 1.308 117.054 115.700 0.076 0.000 2.601 253 S HA 0.714 5.184 4.470 0.001 0.000 0.271 253 S C 0.203 174.639 174.600 -0.272 0.000 1.305 253 S CA -0.350 57.823 58.200 -0.044 0.000 1.022 253 S CB 0.700 63.849 63.200 -0.084 0.000 0.940 253 S HN 1.397 nan 8.310 nan 0.000 0.525 254 G N 0.100 108.692 108.800 -0.347 0.000 2.682 254 G HA2 0.519 4.480 3.960 0.001 0.000 0.300 254 G HA3 0.519 4.480 3.960 0.001 0.000 0.300 254 G C -0.200 174.538 174.900 -0.270 0.000 1.391 254 G CA -0.720 44.059 45.100 -0.536 0.000 0.990 254 G HN 0.829 nan 8.290 nan 0.000 0.501 255 H N 0.719 119.781 119.070 -0.012 0.000 2.539 255 H HA 0.085 4.641 4.556 0.001 0.000 0.269 255 H C 0.733 176.073 175.328 0.020 0.000 0.980 255 H CA 0.634 56.689 56.048 0.012 0.000 1.152 255 H CB 1.141 30.814 29.762 -0.148 0.000 1.407 255 H HN 0.524 nan 8.280 nan 0.000 0.564 256 Q N 0.203 120.080 119.800 0.128 0.000 2.165 256 Q HA 0.066 4.406 4.340 0.001 0.000 0.245 256 Q C 1.571 177.629 176.000 0.096 0.000 0.841 256 Q CA -0.178 55.690 55.803 0.109 0.000 1.078 256 Q CB 0.875 29.745 28.738 0.220 0.000 1.169 256 Q HN 0.265 nan 8.270 nan 0.000 0.475 257 S N -0.475 115.295 115.700 0.116 0.000 2.419 257 S HA -0.189 4.282 4.470 0.001 0.000 0.233 257 S C 1.226 175.834 174.600 0.015 0.000 1.016 257 S CA 1.158 59.405 58.200 0.079 0.000 0.974 257 S CB -0.013 63.196 63.200 0.015 0.000 0.786 257 S HN 0.276 nan 8.310 nan 0.000 0.492 258 D N 1.990 122.383 120.400 -0.013 0.000 2.123 258 D HA -0.072 4.568 4.640 0.001 0.000 0.196 258 D C 1.901 178.130 176.300 -0.119 0.000 0.992 258 D CA 1.496 55.464 54.000 -0.053 0.000 0.833 258 D CB -0.201 40.564 40.800 -0.058 0.000 0.954 258 D HN 0.543 nan 8.370 nan 0.000 0.455 259 K N -0.692 119.552 120.400 -0.259 0.000 2.067 259 K HA -0.049 4.271 4.320 0.001 0.000 0.203 259 K C 1.456 177.800 176.600 -0.427 0.000 1.048 259 K CA 0.854 56.848 56.287 -0.489 0.000 0.954 259 K CB -0.078 31.857 32.500 -0.941 0.000 0.737 259 K HN 0.067 nan 8.250 nan 0.000 0.444 260 Y N -0.242 120.043 120.300 -0.025 0.000 2.458 260 Y HA 0.391 4.942 4.550 0.001 0.000 0.254 260 Y C 0.722 176.650 175.900 0.046 0.000 1.120 260 Y CA -0.005 58.092 58.100 -0.005 0.000 1.282 260 Y CB 0.723 39.191 38.460 0.014 0.000 1.109 260 Y HN 0.253 nan 8.280 nan 0.000 0.526 261 G N 0.465 109.351 108.800 0.143 0.000 2.662 261 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 261 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 261 G C -1.196 173.772 174.900 0.114 0.000 1.271 261 G CA -0.964 44.202 45.100 0.109 0.000 0.816 261 G HN -0.002 nan 8.290 nan 0.000 0.608 262 D N -0.769 119.677 120.400 0.076 0.000 2.360 262 D HA 0.288 4.928 4.640 0.001 0.000 0.242 262 D C 1.777 178.092 176.300 0.025 0.000 1.184 262 D CA -0.135 53.902 54.000 0.061 0.000 0.930 262 D CB 0.996 41.822 40.800 0.044 0.000 1.161 262 D HN 0.438 nan 8.370 nan 0.000 0.447 263 I N 0.946 121.468 120.570 -0.080 0.000 2.361 263 I HA -0.257 3.914 4.170 0.001 0.000 0.251 263 I C 2.118 178.215 176.117 -0.032 0.000 1.133 263 I CA 1.430 62.603 61.300 -0.213 0.000 1.413 263 I CB -0.213 37.517 38.000 -0.450 0.000 1.073 263 I HN 0.380 nan 8.210 nan 0.000 0.424 264 E N -0.382 119.837 120.200 0.032 0.000 2.153 264 E HA -0.237 4.113 4.350 0.001 0.000 0.194 264 E C 1.175 177.843 176.600 0.113 0.000 0.988 264 E CA 1.465 57.924 56.400 0.099 0.000 0.811 264 E CB -0.648 29.157 29.700 0.175 0.000 0.746 264 E HN 0.538 nan 8.360 nan 0.000 0.466 265 D N 0.656 121.115 120.400 0.098 0.000 2.249 265 D HA 0.035 4.675 4.640 0.001 0.000 0.205 265 D C 2.005 178.362 176.300 0.094 0.000 0.962 265 D CA 0.688 54.748 54.000 0.101 0.000 0.860 265 D CB -0.111 40.745 40.800 0.093 0.000 0.955 265 D HN 0.258 nan 8.370 nan 0.000 0.505 266 M N 0.581 120.231 119.600 0.083 0.000 2.419 266 M HA 0.030 4.510 4.480 0.001 0.000 0.264 266 M C 0.891 177.244 176.300 0.089 0.000 1.082 266 M CA 0.368 55.722 55.300 0.090 0.000 1.119 266 M CB 0.259 32.907 32.600 0.080 0.000 1.398 266 M HN -0.179 nan 8.290 nan 0.000 0.453 267 A N 0.635 123.511 122.820 0.093 0.000 2.376 267 A HA 0.366 4.687 4.320 0.001 0.000 0.298 267 A C 1.070 178.729 177.584 0.126 0.000 1.271 267 A CA -0.439 51.679 52.037 0.134 0.000 0.926 267 A CB 0.127 19.235 19.000 0.180 0.000 1.141 267 A HN 0.128 nan 8.150 nan 0.000 0.539 268 V N 2.442 122.421 119.914 0.109 0.000 2.379 268 V HA 0.036 4.156 4.120 0.001 0.000 0.243 268 V C 1.250 177.364 176.094 0.033 0.000 1.035 268 V CA 1.980 64.324 62.300 0.074 0.000 1.035 268 V CB -0.656 31.215 31.823 0.081 0.000 0.673 268 V HN 1.095 nan 8.190 nan 0.000 0.457 269 S N -0.367 115.362 115.700 0.048 0.000 2.611 269 S HA 0.737 5.208 4.470 0.001 0.000 0.268 269 S C -1.206 173.415 174.600 0.034 0.000 1.156 269 S CA -0.777 57.369 58.200 -0.090 0.000 0.817 269 S CB 2.200 65.359 63.200 -0.068 0.000 1.122 269 S HN 0.534 nan 8.310 nan 0.000 0.466 270 F N -1.847 118.108 119.950 0.008 0.000 2.741 270 F HA 0.771 5.298 4.527 0.001 0.000 0.311 270 F C -1.154 174.655 175.800 0.016 0.000 1.149 270 F CA -1.326 56.675 58.000 0.003 0.000 0.930 270 F CB 0.998 39.999 39.000 0.002 0.000 1.312 270 F HN 0.717 nan 8.300 nan 0.000 0.450 271 R N 0.546 121.205 120.500 0.265 0.000 2.346 271 R HA 0.735 5.076 4.340 0.001 0.000 0.311 271 R C -1.263 175.221 176.300 0.307 0.000 0.983 271 R CA -0.870 55.346 56.100 0.193 0.000 0.880 271 R CB 1.898 32.259 30.300 0.102 0.000 1.100 271 R HN 0.758 nan 8.270 nan 0.000 0.453 272 T N 1.975 116.679 114.554 0.251 0.000 2.840 272 T HA 0.239 4.589 4.350 0.001 0.000 0.287 272 T C -0.295 174.493 174.700 0.148 0.000 0.991 272 T CA -0.662 61.573 62.100 0.226 0.000 0.964 272 T CB 1.714 70.731 68.868 0.248 0.000 0.954 272 T HN 0.168 nan 8.240 nan 0.000 0.438 273 V N 4.589 124.567 119.914 0.107 0.000 2.406 273 V HA 0.605 4.726 4.120 0.001 0.000 0.272 273 V C 0.827 176.940 176.094 0.032 0.000 1.043 273 V CA -0.459 61.867 62.300 0.043 0.000 0.915 273 V CB 0.933 32.738 31.823 -0.029 0.000 0.988 273 V HN 1.093 nan 8.190 nan 0.000 0.466 274 T N 2.635 117.197 114.554 0.014 0.000 2.907 274 T HA 0.517 4.868 4.350 0.001 0.000 0.290 274 T C -2.285 172.395 174.700 -0.034 0.000 1.066 274 T CA -2.204 59.897 62.100 0.003 0.000 1.012 274 T CB 2.314 71.183 68.868 0.001 0.000 1.184 274 T HN 0.323 nan 8.240 nan 0.000 0.522 275 P HA 0.049 nan 4.420 nan 0.000 0.228 275 P C 0.952 178.052 177.300 -0.333 0.000 1.151 275 P CA 0.888 63.904 63.100 -0.139 0.000 0.770 275 P CB -0.082 31.608 31.700 -0.016 0.000 0.786 276 T N -5.117 109.319 114.554 -0.196 0.000 3.182 276 T HA 0.596 4.947 4.350 0.001 0.000 0.277 276 T C 0.601 175.235 174.700 -0.110 0.000 1.013 276 T CA -0.065 61.924 62.100 -0.185 0.000 0.900 276 T CB 0.161 68.949 68.868 -0.133 0.000 1.098 276 T HN 0.219 nan 8.240 nan 0.000 0.543 277 G N 0.522 109.271 108.800 -0.084 0.000 2.347 277 G HA2 0.244 4.205 3.960 0.001 0.000 0.477 277 G HA3 0.244 4.205 3.960 0.001 0.000 0.477 277 G C -0.940 173.950 174.900 -0.017 0.000 1.349 277 G CA -0.844 44.228 45.100 -0.048 0.000 1.000 277 G HN 0.240 nan 8.290 nan 0.000 0.605 278 T N 0.996 115.556 114.554 0.009 0.000 2.806 278 T HA 0.569 4.920 4.350 0.001 0.000 0.290 278 T C 0.507 175.227 174.700 0.032 0.000 0.966 278 T CA -0.076 62.056 62.100 0.053 0.000 1.060 278 T CB 0.750 69.692 68.868 0.123 0.000 0.927 278 T HN 0.511 nan 8.240 nan 0.000 0.485 279 L N 4.112 125.356 121.223 0.035 0.000 2.257 279 L HA 0.408 4.749 4.340 0.001 0.000 0.290 279 L C 0.520 177.386 176.870 -0.006 0.000 1.044 279 L CA -0.722 54.114 54.840 -0.006 0.000 0.810 279 L CB 0.774 42.824 42.059 -0.016 0.000 1.193 279 L HN 0.472 nan 8.230 nan 0.000 0.425 280 E N 4.679 124.858 120.200 -0.034 0.000 2.214 280 E HA 0.583 4.934 4.350 0.001 0.000 0.274 280 E C -0.794 175.753 176.600 -0.088 0.000 0.977 280 E CA -0.646 55.725 56.400 -0.048 0.000 0.827 280 E CB 2.846 32.528 29.700 -0.030 0.000 1.130 280 E HN 0.417 nan 8.360 nan 0.000 0.394 281 L N 1.712 122.859 121.223 -0.127 0.000 2.346 281 L HA 0.485 4.826 4.340 0.001 0.000 0.274 281 L C 0.794 177.618 176.870 -0.076 0.000 1.007 281 L CA -0.745 54.009 54.840 -0.144 0.000 0.818 281 L CB 1.908 43.774 42.059 -0.321 0.000 1.284 281 L HN 0.242 nan 8.230 nan 0.000 0.424 290 G N -0.594 108.196 108.800 -0.017 0.000 2.698 290 G HA2 0.127 4.088 3.960 0.001 0.000 0.225 290 G HA3 0.127 4.088 3.960 0.001 0.000 0.225 290 G C -0.521 174.306 174.900 -0.121 0.000 1.345 290 G CA -0.274 44.799 45.100 -0.044 0.000 0.871 290 G HN 1.029 nan 8.290 nan 0.000 0.540 291 I N 1.221 121.640 120.570 -0.252 0.000 2.529 291 I HA 0.216 4.386 4.170 0.001 0.000 0.284 291 I C 0.786 176.560 176.117 -0.572 0.000 1.082 291 I CA -0.448 60.606 61.300 -0.410 0.000 1.406 291 I CB 1.253 38.949 38.000 -0.506 0.000 1.405 291 I HN 0.493 nan 8.210 nan 0.000 0.548 292 N N 5.671 124.206 118.700 -0.274 0.000 2.508 292 N HA 0.024 4.764 4.740 0.001 0.000 0.253 292 N C 0.589 176.043 175.510 -0.093 0.000 1.145 292 N CA 0.319 53.293 53.050 -0.126 0.000 0.973 292 N CB 0.020 38.558 38.487 0.084 0.000 1.305 292 N HN 0.459 nan 8.380 nan 0.000 0.506 293 Y N 1.937 122.252 120.300 0.025 0.000 2.403 293 Y HA -0.221 4.329 4.550 0.001 0.000 0.291 293 Y C 2.200 178.081 175.900 -0.031 0.000 1.143 293 Y CA 0.871 58.977 58.100 0.011 0.000 1.257 293 Y CB 0.142 38.592 38.460 -0.017 0.000 0.984 293 Y HN 0.544 nan 8.280 nan 0.000 0.550 294 K N -0.135 120.249 120.400 -0.026 0.000 2.211 294 K HA -0.223 4.097 4.320 0.001 0.000 0.204 294 K C 1.176 177.775 176.600 -0.003 0.000 1.047 294 K CA 1.928 58.138 56.287 -0.129 0.000 0.935 294 K CB -0.523 31.807 32.500 -0.284 0.000 0.728 294 K HN 0.395 nan 8.250 nan 0.000 0.452 295 H N 0.687 119.844 119.070 0.145 0.000 2.545 295 H HA 0.050 4.606 4.556 0.001 0.000 0.282 295 H C 1.992 177.405 175.328 0.143 0.000 1.020 295 H CA 1.055 57.179 56.048 0.127 0.000 1.243 295 H CB -0.083 29.713 29.762 0.056 0.000 1.377 295 H HN 0.294 nan 8.280 nan 0.000 0.581 296 I N 0.240 120.961 120.570 0.252 0.000 2.315 296 I HA -0.206 3.964 4.170 0.001 0.000 0.248 296 I C 1.893 178.149 176.117 0.232 0.000 1.117 296 I CA 0.817 62.259 61.300 0.236 0.000 1.404 296 I CB 0.078 38.222 38.000 0.241 0.000 1.071 296 I HN 0.139 nan 8.210 nan 0.000 0.419 297 I N 0.343 121.076 120.570 0.272 0.000 2.867 297 I HA 0.044 4.214 4.170 0.001 0.000 0.265 297 I C 1.209 177.434 176.117 0.179 0.000 1.162 297 I CA 0.467 61.928 61.300 0.269 0.000 1.471 297 I CB -0.591 37.663 38.000 0.425 0.000 1.123 297 I HN 0.039 nan 8.210 nan 0.000 0.440 298 L N 1.498 122.844 121.223 0.204 0.000 2.525 298 L HA 0.185 4.526 4.340 0.001 0.000 0.278 298 L C 1.474 178.401 176.870 0.094 0.000 1.218 298 L CA 0.883 55.777 54.840 0.090 0.000 0.878 298 L CB -0.077 42.061 42.059 0.131 0.000 1.127 298 L HN 0.542 nan 8.230 nan 0.000 0.492 299 G N 1.488 110.323 108.800 0.058 0.000 2.184 299 G HA2 -0.357 3.603 3.960 0.001 0.000 0.264 299 G HA3 -0.357 3.603 3.960 0.001 0.000 0.264 299 G C 0.986 175.922 174.900 0.060 0.000 0.975 299 G CA 0.693 45.829 45.100 0.061 0.000 0.642 299 G HN 0.776 nan 8.290 nan 0.000 0.536 300 S N 0.049 115.795 115.700 0.078 0.000 2.561 300 S HA 0.224 4.694 4.470 0.001 0.000 0.225 300 S C 0.928 175.580 174.600 0.086 0.000 0.977 300 S CA 1.164 59.428 58.200 0.106 0.000 0.926 300 S CB -0.217 63.073 63.200 0.151 0.000 0.769 300 S HN 0.938 nan 8.310 nan 0.000 0.533 301 E N 0.457 120.693 120.200 0.060 0.000 2.328 301 E HA -0.221 4.130 4.350 0.001 0.000 0.233 301 E C 0.874 177.510 176.600 0.060 0.000 1.219 301 E CA 0.240 56.673 56.400 0.055 0.000 0.717 301 E CB -2.027 27.702 29.700 0.049 0.000 1.210 301 E HN 0.941 nan 8.360 nan 0.000 0.381 302 G N -0.741 108.094 108.800 0.058 0.000 2.212 302 G HA2 -0.447 3.513 3.960 0.001 0.000 0.266 302 G HA3 -0.447 3.513 3.960 0.001 0.000 0.266 302 G C 0.887 175.832 174.900 0.076 0.000 0.978 302 G CA 1.328 46.461 45.100 0.056 0.000 0.632 302 G HN 0.758 nan 8.290 nan 0.000 0.537 303 T N -1.515 113.104 114.554 0.108 0.000 3.088 303 T HA 0.440 4.790 4.350 0.001 0.000 0.259 303 T C 1.717 176.497 174.700 0.133 0.000 1.122 303 T CA 1.228 63.414 62.100 0.143 0.000 1.095 303 T CB 0.021 69.029 68.868 0.233 0.000 0.930 303 T HN 0.482 nan 8.240 nan 0.000 0.508 304 L N 0.568 121.863 121.223 0.120 0.000 3.122 304 L HA 0.564 4.904 4.340 0.001 0.000 0.274 304 L C 1.024 177.942 176.870 0.080 0.000 1.222 304 L CA -0.284 54.613 54.840 0.096 0.000 1.028 304 L CB 0.249 42.382 42.059 0.123 0.000 1.386 304 L HN 0.602 nan 8.230 nan 0.000 0.578 305 G N 0.690 109.533 108.800 0.072 0.000 2.408 305 G HA2 -0.040 3.921 3.960 0.001 0.000 0.682 305 G HA3 -0.040 3.921 3.960 0.001 0.000 0.682 305 G C -1.291 173.645 174.900 0.061 0.000 1.303 305 G CA -1.025 44.112 45.100 0.063 0.000 0.966 305 G HN -0.132 nan 8.290 nan 0.000 0.560 306 I N 1.019 121.623 120.570 0.056 0.000 2.330 306 I HA 0.402 4.572 4.170 0.001 0.000 0.289 306 I C 0.967 177.123 176.117 0.064 0.000 1.001 306 I CA -1.148 60.179 61.300 0.045 0.000 1.193 306 I CB 0.768 38.787 38.000 0.032 0.000 1.345 306 I HN 0.474 nan 8.210 nan 0.000 0.461 307 I N 6.021 126.614 120.570 0.038 0.000 2.556 307 I HA 0.076 4.246 4.170 0.001 0.000 0.284 307 I C 1.470 177.620 176.117 0.055 0.000 1.114 307 I CA 0.194 61.520 61.300 0.043 0.000 1.418 307 I CB 0.785 38.713 38.000 -0.119 0.000 1.394 307 I HN 0.723 nan 8.210 nan 0.000 0.552 308 T N 1.382 116.011 114.554 0.124 0.000 3.114 308 T HA 0.253 4.603 4.350 0.001 0.000 0.240 308 T C 0.450 175.204 174.700 0.090 0.000 0.983 308 T CA -0.195 61.983 62.100 0.129 0.000 1.151 308 T CB 0.189 69.219 68.868 0.269 0.000 0.974 308 T HN 0.565 nan 8.240 nan 0.000 0.442 309 E N 0.674 120.935 120.200 0.103 0.000 2.272 309 E HA 0.717 5.067 4.350 0.001 0.000 0.269 309 E C -1.498 175.140 176.600 0.062 0.000 0.877 309 E CA -1.106 55.314 56.400 0.034 0.000 0.755 309 E CB 2.400 32.099 29.700 -0.001 0.000 1.192 309 E HN 0.537 nan 8.360 nan 0.000 0.422 310 A N 2.001 124.826 122.820 0.008 0.000 2.386 310 A HA 0.562 4.882 4.320 0.001 0.000 0.311 310 A C -0.772 176.787 177.584 -0.043 0.000 1.068 310 A CA -0.693 51.384 52.037 0.066 0.000 0.743 310 A CB 1.323 20.365 19.000 0.070 0.000 1.258 310 A HN 0.372 nan 8.150 nan 0.000 0.429 311 V N 4.200 124.115 119.914 0.001 0.000 2.368 311 V HA 0.332 4.452 4.120 0.001 0.000 0.266 311 V C -0.220 175.878 176.094 0.007 0.000 1.045 311 V CA -0.056 62.206 62.300 -0.064 0.000 0.899 311 V CB 0.580 32.422 31.823 0.032 0.000 1.006 311 V HN 0.822 nan 8.190 nan 0.000 0.470 312 M N 4.312 123.892 119.600 -0.033 0.000 2.364 312 M HA 0.441 4.922 4.480 0.001 0.000 0.334 312 M C -0.229 176.093 176.300 0.036 0.000 1.107 312 M CA -0.949 54.365 55.300 0.023 0.000 0.988 312 M CB 1.581 34.194 32.600 0.021 0.000 1.673 312 M HN 0.524 nan 8.290 nan 0.000 0.441 313 K N 2.742 123.184 120.400 0.071 0.000 2.416 313 K HA 0.382 4.703 4.320 0.001 0.000 0.283 313 K C -0.596 176.054 176.600 0.083 0.000 1.037 313 K CA -0.257 56.083 56.287 0.089 0.000 0.995 313 K CB 0.434 33.000 32.500 0.110 0.000 0.938 313 K HN 0.601 nan 8.250 nan 0.000 0.475 314 V N 1.411 121.361 119.914 0.060 0.000 3.166 314 V HA 0.666 4.786 4.120 0.001 0.000 0.317 314 V C -0.978 175.143 176.094 0.045 0.000 1.136 314 V CA -0.826 61.466 62.300 -0.013 0.000 1.035 314 V CB 1.411 33.186 31.823 -0.080 0.000 1.110 314 V HN 1.047 nan 8.190 nan 0.000 0.450 315 H N -0.265 118.795 119.070 -0.018 0.000 2.895 315 H HA 0.888 5.444 4.556 0.001 0.000 0.373 315 H C -0.205 175.122 175.328 -0.001 0.000 1.174 315 H CA -0.383 55.671 56.048 0.009 0.000 1.144 315 H CB 1.292 31.074 29.762 0.032 0.000 1.793 315 H HN 1.128 nan 8.280 nan 0.000 0.551 316 A N 1.814 124.710 122.820 0.126 0.000 2.531 316 A HA 0.297 4.618 4.320 0.001 0.000 0.236 316 A C 0.190 177.845 177.584 0.119 0.000 1.062 316 A CA -0.437 51.641 52.037 0.068 0.000 0.760 316 A CB -0.173 18.873 19.000 0.076 0.000 0.995 316 A HN 0.605 nan 8.150 nan 0.000 0.501 317 V N 5.491 125.420 119.914 0.026 0.000 2.584 317 V HA 0.053 4.174 4.120 0.001 0.000 0.303 317 V C -1.364 174.801 176.094 0.118 0.000 1.035 317 V CA -0.454 61.887 62.300 0.067 0.000 1.172 317 V CB -0.263 31.539 31.823 -0.034 0.000 0.896 317 V HN 0.897 nan 8.190 nan 0.000 0.486 318 P HA 0.075 nan 4.420 nan 0.000 0.272 318 P C 0.400 177.761 177.300 0.102 0.000 1.230 318 P CA -0.247 62.940 63.100 0.146 0.000 0.788 318 P CB 0.815 32.617 31.700 0.171 0.000 0.949 319 Q N 0.688 120.535 119.800 0.078 0.000 2.172 319 Q HA 0.007 4.347 4.340 0.001 0.000 0.200 319 Q C 0.066 176.102 176.000 0.060 0.000 0.964 319 Q CA 0.904 56.742 55.803 0.058 0.000 0.855 319 Q CB 0.062 28.826 28.738 0.043 0.000 0.918 319 Q HN 0.622 nan 8.270 nan 0.000 0.444 320 A N 0.149 123.009 122.820 0.067 0.000 2.374 320 A HA 0.606 4.926 4.320 0.001 0.000 0.305 320 A C -1.351 176.292 177.584 0.098 0.000 1.053 320 A CA -0.570 51.508 52.037 0.068 0.000 0.726 320 A CB 2.081 21.109 19.000 0.047 0.000 1.229 320 A HN 0.051 nan 8.150 nan 0.000 0.431 321 V N 2.466 122.444 119.914 0.107 0.000 2.482 321 V HA 0.502 4.623 4.120 0.001 0.000 0.295 321 V C -0.669 175.511 176.094 0.143 0.000 1.026 321 V CA -0.386 62.009 62.300 0.158 0.000 0.856 321 V CB 1.435 33.363 31.823 0.175 0.000 1.001 321 V HN 0.958 nan 8.190 nan 0.000 0.424 322 E N 4.167 124.461 120.200 0.158 0.000 2.260 322 E HA 0.553 4.903 4.350 0.001 0.000 0.266 322 E C -1.961 174.598 176.600 -0.068 0.000 0.887 322 E CA -0.671 55.742 56.400 0.022 0.000 0.777 322 E CB 2.659 32.407 29.700 0.079 0.000 1.205 322 E HN 0.598 nan 8.360 nan 0.000 0.414 323 Y N 1.410 121.491 120.300 -0.366 0.000 2.409 323 Y HA 0.444 4.994 4.550 0.001 0.000 0.343 323 Y C -0.915 174.706 175.900 -0.465 0.000 0.973 323 Y CA -0.610 57.342 58.100 -0.246 0.000 1.064 323 Y CB 1.344 39.727 38.460 -0.128 0.000 1.207 323 Y HN 0.455 nan 8.280 nan 0.000 0.452 324 Y N 0.264 120.673 120.300 0.182 0.000 2.576 324 Y HA 0.737 5.287 4.550 0.001 0.000 0.346 324 Y C 0.381 176.238 175.900 -0.072 0.000 1.018 324 Y CA -1.545 56.574 58.100 0.032 0.000 1.050 324 Y CB 2.245 40.798 38.460 0.156 0.000 1.280 324 Y HN 0.666 nan 8.280 nan 0.000 0.474 325 G N 1.117 109.807 108.800 -0.183 0.000 2.416 325 G HA2 0.684 4.644 3.960 0.001 0.000 0.329 325 G HA3 0.684 4.644 3.960 0.001 0.000 0.329 325 G C -1.830 172.733 174.900 -0.560 0.000 1.173 325 G CA -0.450 44.495 45.100 -0.258 0.000 0.929 325 G HN 0.353 nan 8.290 nan 0.000 0.475 326 F N -0.142 119.705 119.950 -0.172 0.000 2.599 326 F HA 0.566 5.093 4.527 0.001 0.000 0.311 326 F C 0.007 175.647 175.800 -0.267 0.000 1.076 326 F CA -0.788 57.014 58.000 -0.329 0.000 0.937 326 F CB 2.420 41.124 39.000 -0.495 0.000 1.282 326 F HN 0.145 nan 8.300 nan 0.000 0.460 327 L N 2.194 123.317 121.223 -0.166 0.000 2.325 327 L HA 0.583 4.924 4.340 0.001 0.000 0.278 327 L C -1.262 175.395 176.870 -0.355 0.000 1.023 327 L CA -0.673 54.076 54.840 -0.152 0.000 0.811 327 L CB 1.565 43.457 42.059 -0.278 0.000 1.249 327 L HN 0.443 nan 8.230 nan 0.000 0.431 328 F N 1.485 121.507 119.950 0.121 0.000 2.546 328 F HA 0.427 4.955 4.527 0.001 0.000 0.320 328 F C -1.668 174.230 175.800 0.163 0.000 1.076 328 F CA -1.724 56.332 58.000 0.093 0.000 0.928 328 F CB 1.367 40.425 39.000 0.096 0.000 1.189 328 F HN 0.269 nan 8.300 nan 0.000 0.465 329 P HA -0.040 nan 4.420 nan 0.000 0.217 329 P C -0.018 177.460 177.300 0.296 0.000 1.150 329 P CA 1.422 64.546 63.100 0.041 0.000 0.832 329 P CB 0.117 31.730 31.700 -0.146 0.000 0.787 330 T N -6.671 108.138 114.554 0.425 0.000 2.841 330 T HA 0.340 4.691 4.350 0.001 0.000 0.296 330 T C 0.236 175.072 174.700 0.227 0.000 1.166 330 T CA -0.700 61.584 62.100 0.307 0.000 1.007 330 T CB 0.522 69.498 68.868 0.181 0.000 1.253 330 T HN -0.212 nan 8.240 nan 0.000 0.511 331 F N 1.586 121.515 119.950 -0.036 0.000 2.171 331 F HA 0.165 4.692 4.527 0.001 0.000 0.300 331 F C 2.588 178.202 175.800 -0.311 0.000 1.090 331 F CA 1.701 59.538 58.000 -0.272 0.000 1.293 331 F CB -0.885 37.697 39.000 -0.698 0.000 1.013 331 F HN 0.813 nan 8.300 nan 0.000 0.486 332 A N -0.668 122.032 122.820 -0.199 0.000 1.940 332 A HA -0.236 4.084 4.320 0.001 0.000 0.219 332 A C 1.942 179.304 177.584 -0.369 0.000 1.176 332 A CA 2.063 53.920 52.037 -0.301 0.000 0.631 332 A CB -1.302 17.570 19.000 -0.213 0.000 0.814 332 A HN 0.619 nan 8.150 nan 0.000 0.446 333 H N -0.641 118.297 119.070 -0.220 0.000 2.321 333 H HA 0.037 4.594 4.556 0.001 0.000 0.300 333 H C 2.564 177.483 175.328 -0.682 0.000 1.087 333 H CA 1.330 57.224 56.048 -0.256 0.000 1.319 333 H CB -0.087 29.663 29.762 -0.020 0.000 1.379 333 H HN 0.535 nan 8.280 nan 0.000 0.501 334 A N 0.487 122.776 122.820 -0.884 0.000 1.873 334 A HA -0.207 4.113 4.320 0.001 0.000 0.218 334 A C 2.591 179.629 177.584 -0.910 0.000 1.193 334 A CA 2.073 53.224 52.037 -1.477 0.000 0.629 334 A CB -1.049 17.411 19.000 -0.900 0.000 0.826 334 A HN 0.250 nan 8.150 nan 0.000 0.447 335 V N -0.596 118.848 119.914 -0.782 0.000 2.407 335 V HA -0.213 3.907 4.120 0.001 0.000 0.248 335 V C 2.795 178.620 176.094 -0.449 0.000 1.055 335 V CA 2.251 64.192 62.300 -0.599 0.000 1.049 335 V CB -0.729 30.718 31.823 -0.625 0.000 0.662 335 V HN 0.587 nan 8.190 nan 0.000 0.455 336 S N -0.382 115.072 115.700 -0.409 0.000 2.370 336 S HA -0.222 4.248 4.470 0.001 0.000 0.226 336 S C 2.218 176.640 174.600 -0.295 0.000 1.033 336 S CA 1.544 59.553 58.200 -0.317 0.000 1.011 336 S CB -0.425 62.649 63.200 -0.211 0.000 0.852 336 S HN 0.665 nan 8.310 nan 0.000 0.457 337 A N 1.262 123.888 122.820 -0.325 0.000 1.883 337 A HA -0.097 4.223 4.320 0.001 0.000 0.217 337 A C 2.015 179.464 177.584 -0.226 0.000 1.186 337 A CA 1.443 53.335 52.037 -0.243 0.000 0.624 337 A CB -0.864 17.980 19.000 -0.259 0.000 0.822 337 A HN 0.415 nan 8.150 nan 0.000 0.444 338 L N -0.140 120.918 121.223 -0.275 0.000 2.013 338 L HA -0.274 4.066 4.340 0.001 0.000 0.212 338 L C 2.747 179.505 176.870 -0.187 0.000 1.073 338 L CA 2.248 56.971 54.840 -0.195 0.000 0.753 338 L CB -1.068 40.893 42.059 -0.164 0.000 0.890 338 L HN 0.498 nan 8.230 nan 0.000 0.432 339 Q N -1.262 118.336 119.800 -0.335 0.000 2.050 339 Q HA -0.258 4.083 4.340 0.001 0.000 0.202 339 Q C 2.238 178.090 176.000 -0.247 0.000 0.980 339 Q CA 1.832 57.367 55.803 -0.446 0.000 0.840 339 Q CB -0.153 28.174 28.738 -0.685 0.000 0.898 339 Q HN 0.626 nan 8.270 nan 0.000 0.424 340 Q N 0.101 119.776 119.800 -0.210 0.000 2.119 340 Q HA -0.113 4.228 4.340 0.001 0.000 0.201 340 Q C 2.097 178.029 176.000 -0.114 0.000 0.972 340 Q CA 0.869 56.585 55.803 -0.145 0.000 0.847 340 Q CB -0.044 28.618 28.738 -0.128 0.000 0.903 340 Q HN 0.391 nan 8.270 nan 0.000 0.433 341 I N 0.457 120.959 120.570 -0.113 0.000 2.127 341 I HA -0.343 3.828 4.170 0.001 0.000 0.241 341 I C 2.636 178.706 176.117 -0.078 0.000 1.075 341 I CA 1.382 62.627 61.300 -0.091 0.000 1.334 341 I CB -0.210 37.740 38.000 -0.084 0.000 1.040 341 I HN 0.131 nan 8.210 nan 0.000 0.405 342 R N 0.598 121.058 120.500 -0.068 0.000 2.081 342 R HA -0.156 4.185 4.340 0.001 0.000 0.235 342 R C 2.412 178.692 176.300 -0.033 0.000 1.131 342 R CA 1.877 57.955 56.100 -0.037 0.000 0.960 342 R CB -0.140 30.160 30.300 0.000 0.000 0.856 342 R HN 0.223 nan 8.270 nan 0.000 0.436 343 S N 0.113 115.784 115.700 -0.048 0.000 2.383 343 S HA -0.184 4.286 4.470 0.001 0.000 0.229 343 S C 1.883 176.458 174.600 -0.042 0.000 1.030 343 S CA 1.571 59.745 58.200 -0.043 0.000 1.002 343 S CB -0.283 62.880 63.200 -0.061 0.000 0.829 343 S HN 0.639 nan 8.310 nan 0.000 0.467 344 S N 0.768 116.433 115.700 -0.059 0.000 2.474 344 S HA -0.060 4.411 4.470 0.001 0.000 0.235 344 S C 0.603 175.170 174.600 -0.055 0.000 0.997 344 S CA 1.034 59.195 58.200 -0.064 0.000 0.949 344 S CB -0.493 62.650 63.200 -0.095 0.000 0.766 344 S HN 0.576 nan 8.310 nan 0.000 0.517 345 E N -1.165 119.008 120.200 -0.045 0.000 3.496 345 E HA -0.139 4.212 4.350 0.001 0.000 0.300 345 E C -1.060 175.509 176.600 -0.051 0.000 0.877 345 E CA 0.718 57.101 56.400 -0.028 0.000 1.050 345 E CB -1.923 27.774 29.700 -0.006 0.000 1.532 345 E HN 0.482 nan 8.360 nan 0.000 0.447 346 V N 2.121 121.966 119.914 -0.116 0.000 2.305 346 V HA 0.432 4.553 4.120 0.001 0.000 0.275 346 V C 0.192 176.181 176.094 -0.175 0.000 1.020 346 V CA -0.481 61.661 62.300 -0.263 0.000 0.811 346 V CB 0.505 32.084 31.823 -0.406 0.000 1.031 346 V HN 0.256 nan 8.190 nan 0.000 0.439 347 I N 3.111 123.660 120.570 -0.034 0.000 2.603 347 I HA 0.821 4.992 4.170 0.001 0.000 0.300 347 I C -2.482 173.695 176.117 0.100 0.000 1.017 347 I CA -2.525 58.786 61.300 0.018 0.000 1.098 347 I CB 2.505 40.494 38.000 -0.018 0.000 1.279 347 I HN 0.289 nan 8.210 nan 0.000 0.437 348 P HA 0.218 nan 4.420 nan 0.000 0.274 348 P C 0.342 177.484 177.300 -0.263 0.000 1.246 348 P CA -0.277 62.638 63.100 -0.308 0.000 0.795 348 P CB 0.801 32.087 31.700 -0.691 0.000 1.006 349 T N -0.752 113.597 114.554 -0.342 0.000 2.777 349 T HA -0.040 4.311 4.350 0.001 0.000 0.266 349 T C 1.040 175.607 174.700 -0.221 0.000 1.040 349 T CA 1.417 63.353 62.100 -0.274 0.000 1.141 349 T CB -0.272 68.445 68.868 -0.251 0.000 0.868 349 T HN 0.492 nan 8.240 nan 0.000 0.444 350 M N 0.153 119.578 119.600 -0.292 0.000 2.446 350 M HA 0.685 5.166 4.480 0.001 0.000 0.294 350 M C -2.151 173.999 176.300 -0.250 0.000 1.158 350 M CA -0.927 54.255 55.300 -0.195 0.000 0.899 350 M CB 2.646 35.218 32.600 -0.045 0.000 1.687 350 M HN 0.104 nan 8.290 nan 0.000 0.455 351 I N 2.855 123.304 120.570 -0.201 0.000 2.692 351 I HA 0.609 4.779 4.170 0.001 0.000 0.293 351 I C -1.755 174.237 176.117 -0.208 0.000 1.200 351 I CA -0.452 60.739 61.300 -0.181 0.000 1.036 351 I CB 1.908 39.807 38.000 -0.168 0.000 1.258 351 I HN 0.937 nan 8.210 nan 0.000 0.421 352 R N 5.711 126.088 120.500 -0.205 0.000 2.628 352 R HA 0.788 5.128 4.340 0.001 0.000 0.288 352 R C -2.077 174.029 176.300 -0.323 0.000 0.980 352 R CA -0.601 55.288 56.100 -0.352 0.000 0.891 352 R CB 2.258 32.224 30.300 -0.555 0.000 1.188 352 R HN 0.441 nan 8.270 nan 0.000 0.450 353 V N 4.882 124.607 119.914 -0.316 0.000 2.444 353 V HA 0.404 4.524 4.120 0.001 0.000 0.294 353 V C -1.165 174.855 176.094 -0.123 0.000 1.022 353 V CA -0.715 61.500 62.300 -0.142 0.000 0.850 353 V CB 1.340 33.097 31.823 -0.110 0.000 0.992 353 V HN 0.645 nan 8.190 nan 0.000 0.426 354 Y N 3.169 123.594 120.300 0.208 0.000 2.323 354 Y HA 0.448 4.998 4.550 0.001 0.000 0.331 354 Y C 0.692 176.773 175.900 0.302 0.000 1.092 354 Y CA -1.014 57.234 58.100 0.246 0.000 1.150 354 Y CB 0.915 39.496 38.460 0.201 0.000 1.200 354 Y HN 0.787 nan 8.280 nan 0.000 0.472 355 D N 3.146 123.789 120.400 0.405 0.000 2.398 355 D HA 0.087 4.728 4.640 0.001 0.000 0.247 355 D C -2.173 174.362 176.300 0.392 0.000 1.227 355 D CA -2.077 52.099 54.000 0.294 0.000 0.980 355 D CB 0.701 41.575 40.800 0.124 0.000 1.106 355 D HN 0.203 nan 8.370 nan 0.000 0.493 356 P HA -0.086 nan 4.420 nan 0.000 0.217 356 P C 0.952 178.510 177.300 0.431 0.000 1.150 356 P CA 1.382 64.728 63.100 0.410 0.000 0.832 356 P CB 0.197 32.109 31.700 0.352 0.000 0.787 357 E N -0.359 120.061 120.200 0.367 0.000 2.072 357 E HA -0.186 4.164 4.350 0.001 0.000 0.191 357 E C 2.033 178.985 176.600 0.587 0.000 0.985 357 E CA 1.097 57.769 56.400 0.453 0.000 0.801 357 E CB -0.662 29.106 29.700 0.113 0.000 0.750 357 E HN 0.364 nan 8.360 nan 0.000 0.452 358 E N -0.478 119.980 120.200 0.430 0.000 2.152 358 E HA -0.119 4.231 4.350 0.001 0.000 0.192 358 E C 1.536 178.280 176.600 0.241 0.000 0.983 358 E CA 1.266 57.906 56.400 0.400 0.000 0.818 358 E CB 0.137 30.100 29.700 0.438 0.000 0.758 358 E HN 0.173 nan 8.360 nan 0.000 0.467 359 T N 0.898 115.643 114.554 0.319 0.000 2.708 359 T HA -0.194 4.156 4.350 0.001 0.000 0.266 359 T C 1.750 176.655 174.700 0.343 0.000 1.037 359 T CA 1.502 63.772 62.100 0.283 0.000 1.146 359 T CB -0.193 68.945 68.868 0.450 0.000 0.865 359 T HN 0.268 nan 8.240 nan 0.000 0.435 360 Q N 0.234 120.323 119.800 0.482 0.000 2.096 360 Q HA -0.068 4.273 4.340 0.001 0.000 0.204 360 Q C 2.344 178.508 176.000 0.273 0.000 0.982 360 Q CA 1.098 57.236 55.803 0.559 0.000 0.850 360 Q CB -0.373 28.837 28.738 0.786 0.000 0.901 360 Q HN 0.324 nan 8.270 nan 0.000 0.422 361 L N 0.442 121.702 121.223 0.062 0.000 2.017 361 L HA -0.159 4.181 4.340 0.001 0.000 0.208 361 L C 2.133 178.830 176.870 -0.288 0.000 1.073 361 L CA 1.848 56.361 54.840 -0.545 0.000 0.745 361 L CB -0.691 41.190 42.059 -0.295 0.000 0.894 361 L HN 0.003 nan 8.230 nan 0.000 0.432 362 S N -0.605 114.982 115.700 -0.188 0.000 2.392 362 S HA -0.204 4.266 4.470 0.001 0.000 0.232 362 S C 1.726 176.176 174.600 -0.250 0.000 1.041 362 S CA 2.012 60.052 58.200 -0.267 0.000 1.026 362 S CB -0.593 62.310 63.200 -0.495 0.000 0.845 362 S HN 0.478 nan 8.310 nan 0.000 0.465 363 F N 1.010 120.910 119.950 -0.082 0.000 2.335 363 F HA 0.241 4.768 4.527 0.001 0.000 0.296 363 F C 2.365 178.159 175.800 -0.010 0.000 1.091 363 F CA 0.489 58.452 58.000 -0.062 0.000 1.399 363 F CB -0.549 38.304 39.000 -0.245 0.000 1.067 363 F HN 0.149 nan 8.300 nan 0.000 0.520 364 A N -0.963 121.928 122.820 0.118 0.000 2.209 364 A HA -0.182 4.138 4.320 0.001 0.000 0.212 364 A C 1.409 179.018 177.584 0.042 0.000 1.158 364 A CA 0.164 52.233 52.037 0.053 0.000 0.742 364 A CB -1.189 17.786 19.000 -0.042 0.000 0.790 364 A HN 0.663 nan 8.150 nan 0.000 0.472 365 W N 2.572 123.739 121.300 -0.222 0.000 2.708 365 W HA 0.212 4.872 4.660 0.001 0.000 0.440 365 W C -0.143 176.248 176.519 -0.214 0.000 0.688 365 W CA -0.588 56.611 57.345 -0.244 0.000 2.213 365 W CB -0.050 29.233 29.460 -0.296 0.000 1.209 365 W HN 0.213 nan 8.180 nan 0.000 0.783 366 K N 2.286 122.537 120.400 -0.248 0.000 2.235 366 K HA 0.461 4.781 4.320 0.001 0.000 0.266 366 K C -2.688 173.716 176.600 -0.327 0.000 0.980 366 K CA -1.544 54.565 56.287 -0.297 0.000 0.849 366 K CB 1.955 34.402 32.500 -0.087 0.000 1.098 366 K HN -0.064 nan 8.250 nan 0.000 0.445 367 P HA 0.286 nan 4.420 nan 0.000 0.333 367 P C -0.596 176.580 177.300 -0.207 0.000 1.315 367 P CA -0.617 62.277 63.100 -0.342 0.000 0.746 367 P CB 0.571 32.031 31.700 -0.399 0.000 1.575 374 E N -0.303 119.931 120.200 0.057 0.000 2.208 374 E HA 0.025 4.376 4.350 0.001 0.000 0.193 374 E C 1.318 177.840 176.600 -0.131 0.000 0.988 374 E CA 1.093 57.439 56.400 -0.090 0.000 0.828 374 E CB -0.100 29.465 29.700 -0.225 0.000 0.763 374 E HN 0.581 nan 8.360 nan 0.000 0.478 375 F N -0.177 119.810 119.950 0.062 0.000 2.149 375 F HA -0.116 4.411 4.527 0.001 0.000 0.294 375 F C 2.817 178.710 175.800 0.155 0.000 1.095 375 F CA 1.413 59.464 58.000 0.085 0.000 1.276 375 F CB -0.871 38.187 39.000 0.098 0.000 1.023 375 F HN 0.015 nan 8.300 nan 0.000 0.480 376 T N -0.742 114.077 114.554 0.442 0.000 2.788 376 T HA -0.175 4.175 4.350 0.001 0.000 0.268 376 T C 2.250 177.142 174.700 0.320 0.000 1.044 376 T CA 1.855 64.255 62.100 0.500 0.000 1.139 376 T CB -0.510 68.562 68.868 0.339 0.000 0.867 376 T HN 0.361 nan 8.240 nan 0.000 0.454 377 S N 0.691 116.500 115.700 0.182 0.000 2.406 377 S HA 0.206 4.677 4.470 0.001 0.000 0.228 377 S C 2.406 177.073 174.600 0.111 0.000 1.020 377 S CA 0.874 59.148 58.200 0.125 0.000 0.965 377 S CB -0.625 62.611 63.200 0.059 0.000 0.798 377 S HN 0.596 nan 8.310 nan 0.000 0.488 378 A N 1.498 124.368 122.820 0.083 0.000 2.014 378 A HA 0.271 4.591 4.320 0.001 0.000 0.218 378 A C 2.256 179.888 177.584 0.079 0.000 1.163 378 A CA 1.117 53.182 52.037 0.045 0.000 0.652 378 A CB -0.624 18.362 19.000 -0.022 0.000 0.808 378 A HN 0.560 nan 8.150 nan 0.000 0.449 379 M N -0.860 118.813 119.600 0.122 0.000 2.236 379 M HA -0.077 4.403 4.480 0.001 0.000 0.266 379 M C 1.964 178.415 176.300 0.252 0.000 1.070 379 M CA 1.005 56.374 55.300 0.115 0.000 1.137 379 M CB -0.145 32.434 32.600 -0.035 0.000 1.378 379 M HN 0.239 nan 8.290 nan 0.000 0.426 380 V N 0.496 120.599 119.914 0.315 0.000 2.407 380 V HA -0.255 3.866 4.120 0.001 0.000 0.248 380 V C 2.318 178.533 176.094 0.202 0.000 1.055 380 V CA 1.455 63.947 62.300 0.321 0.000 1.049 380 V CB -0.805 31.214 31.823 0.327 0.000 0.662 380 V HN 0.394 nan 8.190 nan 0.000 0.455 381 K N 0.698 121.192 120.400 0.156 0.000 2.009 381 K HA -0.214 4.107 4.320 0.001 0.000 0.210 381 K C 2.174 178.862 176.600 0.148 0.000 1.049 381 K CA 1.636 57.994 56.287 0.118 0.000 0.929 381 K CB -0.353 32.193 32.500 0.077 0.000 0.714 381 K HN 0.471 nan 8.250 nan 0.000 0.440 382 K N -0.243 120.257 120.400 0.167 0.000 2.147 382 K HA -0.178 4.142 4.320 0.001 0.000 0.205 382 K C 2.159 178.919 176.600 0.266 0.000 1.049 382 K CA 1.269 57.704 56.287 0.245 0.000 0.936 382 K CB -0.269 32.407 32.500 0.293 0.000 0.722 382 K HN 0.216 nan 8.250 nan 0.000 0.446 383 Y N 1.469 121.790 120.300 0.034 0.000 2.133 383 Y HA -0.179 4.372 4.550 0.001 0.000 0.287 383 Y C 1.831 177.700 175.900 -0.052 0.000 1.134 383 Y CA 1.263 59.285 58.100 -0.130 0.000 1.133 383 Y CB -0.036 37.993 38.460 -0.717 0.000 0.987 383 Y HN -0.108 nan 8.280 nan 0.000 0.502 384 L N -0.400 120.752 121.223 -0.119 0.000 2.131 384 L HA -0.259 4.082 4.340 0.001 0.000 0.210 384 L C 2.641 179.463 176.870 -0.079 0.000 1.092 384 L CA 1.485 56.230 54.840 -0.158 0.000 0.759 384 L CB -0.828 41.209 42.059 -0.037 0.000 0.903 384 L HN 0.429 nan 8.230 nan 0.000 0.435 385 H N -0.887 118.149 119.070 -0.058 0.000 2.389 385 H HA -0.235 4.321 4.556 0.001 0.000 0.299 385 H C 2.154 177.446 175.328 -0.059 0.000 1.081 385 H CA 1.949 57.973 56.048 -0.041 0.000 1.345 385 H CB 0.094 29.862 29.762 0.011 0.000 1.393 385 H HN 0.402 nan 8.280 nan 0.000 0.520 386 Y N 1.500 121.702 120.300 -0.163 0.000 2.184 386 Y HA -0.113 4.438 4.550 0.001 0.000 0.290 386 Y C 2.683 178.506 175.900 -0.128 0.000 1.129 386 Y CA 1.444 59.417 58.100 -0.213 0.000 1.144 386 Y CB -0.014 38.299 38.460 -0.246 0.000 0.995 386 Y HN 0.210 nan 8.280 nan 0.000 0.513 387 I N -1.544 118.908 120.570 -0.197 0.000 3.334 387 I HA -0.047 4.123 4.170 0.001 0.000 0.282 387 I C 1.719 177.730 176.117 -0.175 0.000 1.313 387 I CA 0.913 62.092 61.300 -0.203 0.000 1.396 387 I CB -0.329 37.502 38.000 -0.282 0.000 1.054 387 I HN 0.081 nan 8.210 nan 0.000 0.495 388 R N 0.534 120.897 120.500 -0.228 0.000 2.240 388 R HA 0.122 4.463 4.340 0.001 0.000 0.203 388 R C 1.707 177.834 176.300 -0.288 0.000 1.011 388 R CA 0.862 56.823 56.100 -0.231 0.000 1.007 388 R CB 0.166 30.313 30.300 -0.255 0.000 0.911 388 R HN 0.408 nan 8.270 nan 0.000 0.468 389 S N -0.904 114.567 115.700 -0.383 0.000 2.539 389 S HA 0.246 4.716 4.470 0.001 0.000 0.226 389 S C -0.238 173.832 174.600 -0.884 0.000 1.054 389 S CA 0.068 57.904 58.200 -0.606 0.000 0.910 389 S CB 0.539 63.338 63.200 -0.669 0.000 0.818 389 S HN -0.014 nan 8.310 nan 0.000 0.490 390 F N 1.636 121.347 119.950 -0.399 0.000 2.576 390 F HA 0.425 4.952 4.527 0.001 0.000 0.313 390 F C -0.189 175.508 175.800 -0.172 0.000 1.078 390 F CA -1.488 56.322 58.000 -0.317 0.000 0.921 390 F CB 0.802 39.495 39.000 -0.512 0.000 1.232 390 F HN -0.181 nan 8.300 nan 0.000 0.459 391 D N 1.951 122.407 120.400 0.093 0.000 2.450 391 D HA -0.027 4.613 4.640 0.001 0.000 0.247 391 D C 0.934 177.288 176.300 0.089 0.000 1.162 391 D CA 0.140 54.171 54.000 0.050 0.000 0.879 391 D CB 0.503 41.292 40.800 -0.017 0.000 1.163 391 D HN 0.460 nan 8.370 nan 0.000 0.472 392 F N 2.905 122.892 119.950 0.061 0.000 2.333 392 F HA -0.019 4.508 4.527 0.001 0.000 0.300 392 F C 1.699 177.622 175.800 0.206 0.000 1.083 392 F CA 0.564 58.635 58.000 0.118 0.000 1.395 392 F CB -0.230 38.815 39.000 0.075 0.000 1.056 392 F HN 0.200 nan 8.300 nan 0.000 0.529 393 K N 0.614 120.637 120.400 -0.628 0.000 2.283 393 K HA -0.057 4.263 4.320 0.001 0.000 0.202 393 K C 1.121 177.713 176.600 -0.013 0.000 1.048 393 K CA 1.562 57.610 56.287 -0.398 0.000 0.948 393 K CB -0.315 31.895 32.500 -0.483 0.000 0.742 393 K HN 0.519 nan 8.250 nan 0.000 0.458 394 N N -0.669 118.077 118.700 0.077 0.000 2.332 394 N HA 0.038 4.778 4.740 0.001 0.000 0.190 394 N C -0.658 175.030 175.510 0.296 0.000 1.117 394 N CA -0.255 52.916 53.050 0.201 0.000 0.883 394 N CB 1.004 39.600 38.487 0.181 0.000 1.089 394 N HN -0.174 nan 8.380 nan 0.000 0.480 395 V N 2.132 122.242 119.914 0.326 0.000 2.521 395 V HA 0.041 4.161 4.120 0.001 0.000 0.286 395 V C 0.093 176.478 176.094 0.485 0.000 1.034 395 V CA -0.105 62.451 62.300 0.427 0.000 1.045 395 V CB 0.255 32.372 31.823 0.491 0.000 0.974 395 V HN 0.262 nan 8.190 nan 0.000 0.480 396 C N 6.258 125.851 119.300 0.489 0.000 2.411 396 C HA 0.654 5.114 4.460 0.001 0.000 0.330 396 C C 0.063 175.362 174.990 0.515 0.000 1.224 396 C CA -0.805 58.516 59.018 0.504 0.000 1.770 396 C CB 1.061 29.089 27.740 0.480 0.000 2.297 396 C HN 0.801 nan 8.230 nan 0.000 0.507 397 L N 2.651 124.176 121.223 0.505 0.000 2.325 397 L HA 0.716 5.057 4.340 0.001 0.000 0.279 397 L C 0.062 177.222 176.870 0.484 0.000 1.054 397 L CA 0.683 55.795 54.840 0.454 0.000 0.804 397 L CB 1.500 43.787 42.059 0.381 0.000 1.200 397 L HN 0.712 nan 8.230 nan 0.000 0.436 398 S N 3.873 119.807 115.700 0.389 0.000 2.557 398 S HA 0.743 5.214 4.470 0.001 0.000 0.291 398 S C -0.959 173.799 174.600 0.263 0.000 1.116 398 S CA -0.545 57.850 58.200 0.325 0.000 0.992 398 S CB 0.888 64.327 63.200 0.398 0.000 1.028 398 S HN 0.449 nan 8.310 nan 0.000 0.484 399 I N 5.437 126.132 120.570 0.209 0.000 2.359 399 I HA 0.602 4.772 4.170 0.001 0.000 0.294 399 I C -0.188 176.003 176.117 0.123 0.000 0.987 399 I CA -0.629 60.782 61.300 0.185 0.000 1.225 399 I CB 0.684 38.818 38.000 0.223 0.000 1.366 399 I HN 0.697 nan 8.210 nan 0.000 0.466 400 I N 3.928 124.584 120.570 0.144 0.000 2.534 400 I HA 0.690 4.860 4.170 0.001 0.000 0.288 400 I C 0.400 176.352 176.117 -0.275 0.000 1.077 400 I CA -0.417 60.867 61.300 -0.027 0.000 1.051 400 I CB 2.156 40.230 38.000 0.124 0.000 1.234 400 I HN 0.737 nan 8.210 nan 0.000 0.425 401 G N 5.280 113.613 108.800 -0.778 0.000 2.495 401 G HA2 0.790 4.750 3.960 0.001 0.000 0.318 401 G HA3 0.790 4.750 3.960 0.001 0.000 0.318 401 G C -1.444 172.776 174.900 -1.133 0.000 1.257 401 G CA -0.354 43.858 45.100 -1.479 0.000 0.962 401 G HN 0.337 nan 8.290 nan 0.000 0.483 402 F N 0.375 120.057 119.950 -0.447 0.000 2.529 402 F HA 0.511 5.038 4.527 0.001 0.000 0.320 402 F C 0.296 176.026 175.800 -0.116 0.000 1.118 402 F CA -0.711 57.170 58.000 -0.198 0.000 0.915 402 F CB 2.596 41.541 39.000 -0.091 0.000 1.161 402 F HN 0.336 nan 8.300 nan 0.000 0.445 403 E N 1.488 121.730 120.200 0.070 0.000 2.317 403 E HA 0.807 5.158 4.350 0.001 0.000 0.270 403 E C -0.225 176.393 176.600 0.031 0.000 0.885 403 E CA -1.147 55.308 56.400 0.093 0.000 0.760 403 E CB 2.877 32.674 29.700 0.162 0.000 1.227 403 E HN 0.870 nan 8.360 nan 0.000 0.434 404 G N 1.660 110.494 108.800 0.056 0.000 2.350 404 G HA2 0.066 4.027 3.960 0.001 0.000 0.282 404 G HA3 0.066 4.027 3.960 0.001 0.000 0.282 404 G C -3.122 171.796 174.900 0.031 0.000 1.314 404 G CA -1.064 44.050 45.100 0.024 0.000 0.915 404 G HN 0.312 nan 8.290 nan 0.000 0.499 405 P HA 0.200 nan 4.420 nan 0.000 0.269 405 P C 0.861 178.165 177.300 0.007 0.000 1.215 405 P CA -0.034 63.076 63.100 0.016 0.000 0.780 405 P CB 0.995 32.700 31.700 0.008 0.000 0.898 406 K N 3.015 123.422 120.400 0.012 0.000 2.059 406 K HA -0.261 4.059 4.320 0.001 0.000 0.212 406 K C 1.475 178.076 176.600 0.001 0.000 1.050 406 K CA 1.963 58.254 56.287 0.007 0.000 0.927 406 K CB -0.197 32.309 32.500 0.009 0.000 0.714 406 K HN 0.229 nan 8.250 nan 0.000 0.447 407 K N 0.025 120.427 120.400 0.004 0.000 2.097 407 K HA -0.108 4.213 4.320 0.001 0.000 0.206 407 K C 2.021 178.641 176.600 0.034 0.000 1.049 407 K CA 1.479 57.772 56.287 0.010 0.000 0.933 407 K CB 0.046 32.544 32.500 -0.003 0.000 0.717 407 K HN 0.040 nan 8.250 nan 0.000 0.442 408 V N 0.485 120.406 119.914 0.013 0.000 2.283 408 V HA -0.189 3.932 4.120 0.001 0.000 0.243 408 V C 2.210 178.302 176.094 -0.003 0.000 1.039 408 V CA 1.267 63.574 62.300 0.012 0.000 1.016 408 V CB -0.242 31.531 31.823 -0.083 0.000 0.650 408 V HN 0.049 nan 8.190 nan 0.000 0.449 409 V N 0.526 120.408 119.914 -0.053 0.000 2.282 409 V HA -0.319 3.801 4.120 0.001 0.000 0.249 409 V C 2.342 178.342 176.094 -0.158 0.000 1.057 409 V CA 2.369 64.619 62.300 -0.083 0.000 1.032 409 V CB -0.781 31.020 31.823 -0.036 0.000 0.645 409 V HN 0.560 nan 8.190 nan 0.000 0.447 410 D N -0.554 119.796 120.400 -0.082 0.000 2.106 410 D HA -0.218 4.423 4.640 0.001 0.000 0.191 410 D C 1.875 178.126 176.300 -0.083 0.000 0.997 410 D CA 1.630 55.568 54.000 -0.103 0.000 0.834 410 D CB -0.439 40.344 40.800 -0.028 0.000 0.956 410 D HN 0.454 nan 8.370 nan 0.000 0.448 411 F N 1.136 121.038 119.950 -0.080 0.000 2.134 411 F HA -0.193 4.334 4.527 0.001 0.000 0.299 411 F C 2.436 178.201 175.800 -0.057 0.000 1.097 411 F CA 1.709 59.686 58.000 -0.039 0.000 1.264 411 F CB -0.309 38.721 39.000 0.051 0.000 1.001 411 F HN 0.137 nan 8.300 nan 0.000 0.479 412 H N -0.725 118.219 119.070 -0.211 0.000 2.357 412 H HA -0.114 4.442 4.556 0.001 0.000 0.301 412 H C 2.507 177.511 175.328 -0.539 0.000 1.082 412 H CA 1.173 57.063 56.048 -0.262 0.000 1.342 412 H CB -0.204 29.595 29.762 0.061 0.000 1.389 412 H HN 0.207 nan 8.280 nan 0.000 0.511 413 R N 0.807 120.774 120.500 -0.889 0.000 2.080 413 R HA -0.154 4.187 4.340 0.001 0.000 0.236 413 R C 2.541 178.220 176.300 -1.034 0.000 1.137 413 R CA 2.013 57.230 56.100 -1.472 0.000 0.943 413 R CB -0.667 28.765 30.300 -1.447 0.000 0.846 413 R HN 0.236 nan 8.270 nan 0.000 0.431 414 T N -0.527 113.625 114.554 -0.671 0.000 2.720 414 T HA -0.158 4.193 4.350 0.001 0.000 0.268 414 T C 2.003 176.494 174.700 -0.348 0.000 1.037 414 T CA 2.133 63.971 62.100 -0.435 0.000 1.144 414 T CB -0.321 68.376 68.868 -0.284 0.000 0.864 414 T HN 0.393 nan 8.240 nan 0.000 0.444 415 S N -0.460 114.971 115.700 -0.448 0.000 2.348 415 S HA -0.074 4.397 4.470 0.001 0.000 0.221 415 S C 2.117 176.592 174.600 -0.208 0.000 1.033 415 S CA 1.629 59.598 58.200 -0.385 0.000 1.010 415 S CB -0.698 62.147 63.200 -0.593 0.000 0.891 415 S HN 0.429 nan 8.310 nan 0.000 0.442 416 V N 1.654 121.481 119.914 -0.145 0.000 2.287 416 V HA -0.120 4.000 4.120 0.001 0.000 0.248 416 V C 2.292 178.450 176.094 0.105 0.000 1.053 416 V CA 1.871 64.190 62.300 0.031 0.000 1.027 416 V CB -0.992 30.988 31.823 0.261 0.000 0.646 416 V HN 0.464 nan 8.190 nan 0.000 0.447 417 F N 0.875 120.706 119.950 -0.198 0.000 2.126 417 F HA -0.173 4.354 4.527 0.001 0.000 0.299 417 F C 2.306 177.986 175.800 -0.201 0.000 1.096 417 F CA 1.578 59.435 58.000 -0.238 0.000 1.255 417 F CB -1.168 37.710 39.000 -0.204 0.000 0.997 417 F HN 0.324 nan 8.300 nan 0.000 0.479 418 D N 0.330 120.743 120.400 0.022 0.000 2.092 418 D HA -0.196 4.445 4.640 0.001 0.000 0.193 418 D C 2.261 178.528 176.300 -0.057 0.000 0.994 418 D CA 1.453 55.431 54.000 -0.037 0.000 0.828 418 D CB -0.248 40.511 40.800 -0.067 0.000 0.963 418 D HN 0.257 nan 8.370 nan 0.000 0.450 419 I N 0.032 120.562 120.570 -0.066 0.000 2.208 419 I HA -0.272 3.899 4.170 0.001 0.000 0.245 419 I C 2.413 178.487 176.117 -0.072 0.000 1.097 419 I CA 0.721 61.979 61.300 -0.070 0.000 1.363 419 I CB -0.293 37.661 38.000 -0.077 0.000 1.051 419 I HN 0.160 nan 8.210 nan 0.000 0.413 420 L N 0.452 121.603 121.223 -0.119 0.000 2.013 420 L HA -0.263 4.077 4.340 0.001 0.000 0.212 420 L C 2.824 179.609 176.870 -0.140 0.000 1.073 420 L CA 1.959 56.687 54.840 -0.187 0.000 0.753 420 L CB -0.864 40.846 42.059 -0.581 0.000 0.890 420 L HN 0.397 nan 8.230 nan 0.000 0.432 421 S N -0.309 115.309 115.700 -0.138 0.000 2.419 421 S HA -0.207 4.263 4.470 0.001 0.000 0.233 421 S C 1.814 176.390 174.600 -0.040 0.000 1.016 421 S CA 1.100 59.250 58.200 -0.084 0.000 0.974 421 S CB -0.308 62.855 63.200 -0.062 0.000 0.786 421 S HN 0.396 nan 8.310 nan 0.000 0.492 422 K N 1.003 121.383 120.400 -0.033 0.000 2.487 422 K HA 0.233 4.554 4.320 0.001 0.000 0.192 422 K C 0.529 177.133 176.600 0.007 0.000 1.027 422 K CA 0.251 56.530 56.287 -0.014 0.000 1.054 422 K CB 0.042 32.528 32.500 -0.023 0.000 0.824 422 K HN 0.410 nan 8.250 nan 0.000 0.510 423 N N 0.148 118.865 118.700 0.027 0.000 2.299 423 N HA 0.122 4.862 4.740 0.001 0.000 0.246 423 N C -0.601 174.956 175.510 0.079 0.000 1.254 423 N CA 0.427 53.528 53.050 0.085 0.000 0.879 423 N CB 1.677 40.223 38.487 0.098 0.000 1.214 423 N HN 0.040 nan 8.380 nan 0.000 0.510 424 A N 0.216 123.022 122.820 -0.023 0.000 2.925 424 A HA -0.194 4.127 4.320 0.001 0.000 0.265 424 A C 0.637 178.165 177.584 -0.093 0.000 1.419 424 A CA 0.780 52.757 52.037 -0.100 0.000 0.807 424 A CB -2.060 16.734 19.000 -0.343 0.000 1.043 424 A HN 0.448 nan 8.150 nan 0.000 0.600 425 A N -0.738 121.989 122.820 -0.156 0.000 2.440 425 A HA 0.583 4.903 4.320 0.001 0.000 0.251 425 A C -0.243 177.228 177.584 -0.188 0.000 1.089 425 A CA 0.527 52.268 52.037 -0.493 0.000 0.779 425 A CB 0.031 18.617 19.000 -0.690 0.000 1.022 425 A HN 1.646 nan 8.150 nan 0.000 0.492 426 F N 2.824 122.549 119.950 -0.376 0.000 2.402 426 F HA 0.567 5.094 4.527 0.001 0.000 0.355 426 F C 0.728 176.365 175.800 -0.272 0.000 1.123 426 F CA -0.562 57.254 58.000 -0.307 0.000 1.021 426 F CB 1.008 39.671 39.000 -0.561 0.000 1.160 426 F HN 0.669 nan 8.300 nan 0.000 0.451 427 G N 6.454 114.713 108.800 -0.901 0.000 2.365 427 G HA2 0.263 4.223 3.960 0.001 0.000 0.249 427 G HA3 0.263 4.223 3.960 0.001 0.000 0.249 427 G C 0.287 174.496 174.900 -1.153 0.000 1.288 427 G CA -0.483 43.928 45.100 -1.150 0.000 0.887 427 G HN 0.858 nan 8.290 nan 0.000 0.524 428 L N 2.311 122.999 121.223 -0.891 0.000 2.640 428 L HA 0.307 4.647 4.340 0.001 0.000 0.230 428 L C 1.575 178.215 176.870 -0.382 0.000 1.123 428 L CA 0.460 54.991 54.840 -0.514 0.000 0.900 428 L CB -0.739 41.108 42.059 -0.354 0.000 1.146 428 L HN 0.957 nan 8.230 nan 0.000 0.484 429 G N 0.625 109.173 108.800 -0.421 0.000 2.725 429 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 429 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 429 G C -0.006 174.872 174.900 -0.036 0.000 1.357 429 G CA -0.238 44.769 45.100 -0.155 0.000 0.866 429 G HN 0.345 nan 8.290 nan 0.000 0.548 430 S N -0.649 115.085 115.700 0.056 0.000 2.607 430 S HA 0.976 5.447 4.470 0.001 0.000 0.272 430 S C 0.364 174.863 174.600 -0.169 0.000 1.166 430 S CA 0.721 58.837 58.200 -0.139 0.000 1.021 430 S CB 1.735 64.788 63.200 -0.245 0.000 1.113 430 S HN 2.699 nan 8.310 nan 0.000 0.531 431 A N 0.080 122.736 122.820 -0.273 0.000 2.565 431 A HA 0.646 4.966 4.320 0.001 0.000 0.298 431 A C -3.290 174.068 177.584 -0.377 0.000 1.062 431 A CA -1.322 50.486 52.037 -0.380 0.000 0.723 431 A CB 0.018 18.980 19.000 -0.064 0.000 1.282 431 A HN 0.589 nan 8.150 nan 0.000 0.400 432 P HA 0.321 nan 4.420 nan 0.000 0.257 432 P C 1.010 178.184 177.300 -0.210 0.000 1.162 432 P CA 2.577 65.467 63.100 -0.350 0.000 0.762 432 P CB 0.137 31.624 31.700 -0.355 0.000 0.753 433 G N 3.792 112.491 108.800 -0.168 0.000 2.645 433 G HA2 -0.289 3.672 3.960 0.001 0.000 0.246 433 G HA3 -0.289 3.672 3.960 0.001 0.000 0.246 433 G C 0.103 174.820 174.900 -0.305 0.000 1.322 433 G CA -0.230 44.765 45.100 -0.175 0.000 0.898 433 G HN 0.558 nan 8.290 nan 0.000 0.573 434 K N 0.321 120.465 120.400 -0.426 0.000 2.520 434 K HA 0.172 4.493 4.320 0.001 0.000 0.205 434 K C 1.931 178.262 176.600 -0.449 0.000 1.035 434 K CA 0.781 56.598 56.287 -0.784 0.000 1.188 434 K CB 0.081 32.115 32.500 -0.777 0.000 0.894 434 K HN 0.505 nan 8.250 nan 0.000 0.497 435 T N -0.611 113.784 114.554 -0.265 0.000 2.951 435 T HA -0.106 4.245 4.350 0.001 0.000 0.268 435 T C 1.357 175.937 174.700 -0.200 0.000 1.073 435 T CA 0.540 62.517 62.100 -0.205 0.000 1.134 435 T CB -0.127 68.633 68.868 -0.179 0.000 0.884 435 T HN 0.388 nan 8.240 nan 0.000 0.479 436 W N 1.856 123.029 121.300 -0.210 0.000 2.381 436 W HA 0.219 4.879 4.660 0.001 0.000 0.301 436 W C 2.680 179.103 176.519 -0.160 0.000 1.205 436 W CA 0.698 57.945 57.345 -0.163 0.000 1.285 436 W CB -0.310 29.075 29.460 -0.126 0.000 1.133 436 W HN 0.206 nan 8.180 nan 0.000 0.521 437 A N -0.466 122.375 122.820 0.036 0.000 2.239 437 A HA -0.077 4.243 4.320 0.001 0.000 0.209 437 A C 1.506 178.924 177.584 -0.276 0.000 1.171 437 A CA 1.091 53.087 52.037 -0.068 0.000 0.768 437 A CB -0.476 18.493 19.000 -0.051 0.000 0.790 437 A HN 0.399 nan 8.150 nan 0.000 0.478 438 E N -0.572 119.434 120.200 -0.324 0.000 2.476 438 E HA -0.034 4.316 4.350 0.001 0.000 0.199 438 E C 1.724 178.079 176.600 -0.408 0.000 1.021 438 E CA -0.076 55.998 56.400 -0.543 0.000 0.907 438 E CB 0.128 29.609 29.700 -0.364 0.000 0.974 438 E HN 0.490 nan 8.360 nan 0.000 0.489 439 K N 2.603 122.864 120.400 -0.232 0.000 2.286 439 K HA -0.213 4.107 4.320 0.001 0.000 0.203 439 K C 1.718 178.271 176.600 -0.080 0.000 1.045 439 K CA 1.236 57.474 56.287 -0.082 0.000 0.935 439 K CB -0.123 32.321 32.500 -0.093 0.000 0.737 439 K HN 0.173 nan 8.250 nan 0.000 0.460 440 R N -0.534 119.846 120.500 -0.200 0.000 2.127 440 R HA -0.165 4.176 4.340 0.001 0.000 0.238 440 R C 2.026 178.315 176.300 -0.019 0.000 1.134 440 R CA 1.575 57.566 56.100 -0.181 0.000 0.975 440 R CB -1.136 28.989 30.300 -0.291 0.000 0.865 440 R HN 0.346 nan 8.270 nan 0.000 0.447 441 Y N 1.239 121.575 120.300 0.059 0.000 2.421 441 Y HA -0.112 4.439 4.550 0.001 0.000 0.292 441 Y C 1.467 177.525 175.900 0.264 0.000 1.136 441 Y CA 0.120 58.333 58.100 0.189 0.000 1.255 441 Y CB 0.038 38.665 38.460 0.278 0.000 0.991 441 Y HN 0.103 nan 8.280 nan 0.000 0.552 442 D N -0.088 120.521 120.400 0.348 0.000 2.333 442 D HA -0.040 4.600 4.640 0.001 0.000 0.208 442 D C 2.058 178.416 176.300 0.097 0.000 0.984 442 D CA 0.448 54.682 54.000 0.391 0.000 0.873 442 D CB -0.084 40.966 40.800 0.417 0.000 0.935 442 D HN 0.302 nan 8.370 nan 0.000 0.521 443 L N 1.153 122.306 121.223 -0.116 0.000 2.043 443 L HA -0.164 4.177 4.340 0.001 0.000 0.212 443 L C -0.529 176.200 176.870 -0.236 0.000 1.075 443 L CA 1.391 56.083 54.840 -0.246 0.000 0.752 443 L CB -1.687 40.260 42.059 -0.186 0.000 0.891 443 L HN 0.097 nan 8.230 nan 0.000 0.432 444 P HA -0.167 nan 4.420 nan 0.000 0.225 444 P C 1.112 178.227 177.300 -0.309 0.000 1.148 444 P CA 1.368 64.132 63.100 -0.560 0.000 0.779 444 P CB -0.060 30.767 31.700 -1.456 0.000 0.780 445 Y N -0.491 119.764 120.300 -0.075 0.000 2.314 445 Y HA -0.049 4.501 4.550 0.001 0.000 0.293 445 Y C 2.391 178.327 175.900 0.061 0.000 1.129 445 Y CA 0.693 58.852 58.100 0.098 0.000 1.201 445 Y CB -0.903 37.666 38.460 0.183 0.000 0.999 445 Y HN -0.149 nan 8.280 nan 0.000 0.541 446 I N -0.186 120.423 120.570 0.065 0.000 2.315 446 I HA -0.287 3.883 4.170 0.001 0.000 0.248 446 I C 2.590 178.762 176.117 0.092 0.000 1.117 446 I CA 1.271 62.577 61.300 0.009 0.000 1.404 446 I CB -0.412 37.441 38.000 -0.246 0.000 1.071 446 I HN 0.111 nan 8.210 nan 0.000 0.419 447 R N 1.326 121.836 120.500 0.017 0.000 2.091 447 R HA -0.223 4.117 4.340 0.001 0.000 0.238 447 R C 1.843 178.187 176.300 0.074 0.000 1.136 447 R CA 2.146 58.262 56.100 0.027 0.000 0.959 447 R CB -0.232 30.044 30.300 -0.040 0.000 0.856 447 R HN 0.275 nan 8.270 nan 0.000 0.437 448 D N -0.169 120.287 120.400 0.093 0.000 2.123 448 D HA -0.204 4.436 4.640 0.001 0.000 0.196 448 D C 1.542 177.940 176.300 0.162 0.000 0.992 448 D CA 1.225 55.286 54.000 0.102 0.000 0.833 448 D CB -0.324 40.557 40.800 0.134 0.000 0.954 448 D HN 0.263 nan 8.370 nan 0.000 0.455 449 F N 1.130 121.153 119.950 0.122 0.000 2.146 449 F HA -0.097 4.430 4.527 0.001 0.000 0.298 449 F C 2.126 178.055 175.800 0.216 0.000 1.096 449 F CA 0.982 59.095 58.000 0.189 0.000 1.275 449 F CB -0.102 39.002 39.000 0.173 0.000 1.008 449 F HN -0.115 nan 8.300 nan 0.000 0.480 450 L N -0.078 121.256 121.223 0.186 0.000 2.046 450 L HA -0.248 4.093 4.340 0.001 0.000 0.208 450 L C 2.446 179.327 176.870 0.019 0.000 1.077 450 L CA 1.230 56.117 54.840 0.080 0.000 0.747 450 L CB -0.931 41.188 42.059 0.100 0.000 0.896 450 L HN 0.245 nan 8.230 nan 0.000 0.432 451 L N -0.454 120.781 121.223 0.021 0.000 2.131 451 L HA -0.201 4.139 4.340 0.001 0.000 0.210 451 L C 1.980 178.790 176.870 -0.100 0.000 1.092 451 L CA 0.858 55.691 54.840 -0.011 0.000 0.759 451 L CB -0.523 41.522 42.059 -0.024 0.000 0.903 451 L HN 0.278 nan 8.230 nan 0.000 0.435 452 D N -1.002 119.289 120.400 -0.182 0.000 2.312 452 D HA -0.092 4.548 4.640 0.001 0.000 0.211 452 D C 0.559 176.428 176.300 -0.718 0.000 0.964 452 D CA 1.129 54.885 54.000 -0.407 0.000 0.877 452 D CB 0.033 40.560 40.800 -0.454 0.000 0.924 452 D HN 0.443 nan 8.370 nan 0.000 0.515 453 H N -0.659 118.256 119.070 -0.257 0.000 2.591 453 H HA 0.216 4.772 4.556 0.001 0.000 0.241 453 H C -0.116 175.151 175.328 -0.102 0.000 1.292 453 H CA -0.389 55.522 56.048 -0.228 0.000 1.022 453 H CB 0.112 29.642 29.762 -0.388 0.000 1.875 453 H HN -0.205 nan 8.280 nan 0.000 0.570 454 N N 0.291 118.990 118.700 -0.001 0.000 2.782 454 N HA -0.179 4.561 4.740 0.001 0.000 0.251 454 N C -0.889 174.682 175.510 0.101 0.000 1.101 454 N CA 0.937 54.021 53.050 0.056 0.000 0.764 454 N CB -0.766 37.751 38.487 0.050 0.000 1.122 454 N HN 0.496 nan 8.380 nan 0.000 0.561 455 M N -0.241 119.420 119.600 0.101 0.000 2.690 455 M HA 0.666 5.146 4.480 0.001 0.000 0.302 455 M C -0.658 175.772 176.300 0.217 0.000 1.234 455 M CA -0.706 54.649 55.300 0.092 0.000 0.853 455 M CB 2.109 34.722 32.600 0.021 0.000 1.748 455 M HN 0.239 nan 8.290 nan 0.000 0.469 456 W N 0.344 121.707 121.300 0.104 0.000 3.083 456 W HA 0.829 5.490 4.660 0.001 0.000 0.333 456 W C -2.595 173.971 176.519 0.079 0.000 1.217 456 W CA -1.096 56.304 57.345 0.091 0.000 1.170 456 W CB 0.671 30.255 29.460 0.208 0.000 1.437 456 W HN 0.558 nan 8.180 nan 0.000 0.557 457 V N 2.213 122.333 119.914 0.344 0.000 2.777 457 V HA 0.477 4.597 4.120 0.001 0.000 0.306 457 V C -1.701 174.461 176.094 0.113 0.000 1.112 457 V CA -0.036 62.340 62.300 0.127 0.000 0.917 457 V CB 1.853 33.685 31.823 0.014 0.000 1.018 457 V HN 0.727 nan 8.190 nan 0.000 0.426 458 D N 2.644 122.932 120.400 -0.187 0.000 2.566 458 D HA 0.775 5.415 4.640 0.001 0.000 0.254 458 D C -1.061 174.708 176.300 -0.886 0.000 1.090 458 D CA 0.103 53.846 54.000 -0.429 0.000 1.034 458 D CB 2.592 43.232 40.800 -0.266 0.000 1.434 458 D HN 0.782 nan 8.370 nan 0.000 0.509 459 V N -2.070 117.553 119.914 -0.484 0.000 2.962 459 V HA 1.029 5.150 4.120 0.001 0.000 0.313 459 V C -1.053 175.079 176.094 0.063 0.000 1.099 459 V CA -0.906 61.230 62.300 -0.273 0.000 0.971 459 V CB 1.255 32.911 31.823 -0.279 0.000 1.028 459 V HN 0.756 nan 8.190 nan 0.000 0.430 460 A N 1.926 124.803 122.820 0.094 0.000 2.459 460 A HA 0.829 5.150 4.320 0.001 0.000 0.296 460 A C -0.878 176.709 177.584 0.005 0.000 1.039 460 A CA -0.487 51.636 52.037 0.143 0.000 0.698 460 A CB 1.785 20.946 19.000 0.268 0.000 1.261 460 A HN 1.042 nan 8.150 nan 0.000 0.405 461 E N 0.600 120.816 120.200 0.027 0.000 2.238 461 E HA 0.744 5.094 4.350 0.001 0.000 0.267 461 E C -0.952 175.725 176.600 0.128 0.000 0.887 461 E CA -0.349 56.090 56.400 0.065 0.000 0.769 461 E CB 2.016 31.805 29.700 0.148 0.000 1.187 461 E HN 0.683 nan 8.360 nan 0.000 0.416 462 T N 1.136 115.767 114.554 0.129 0.000 2.830 462 T HA 0.308 4.659 4.350 0.001 0.000 0.322 462 T C -1.440 173.319 174.700 0.098 0.000 1.501 462 T CA -0.614 61.560 62.100 0.124 0.000 1.036 462 T CB 1.361 70.326 68.868 0.161 0.000 1.379 462 T HN 0.519 nan 8.240 nan 0.000 0.493 463 T N 0.310 114.904 114.554 0.065 0.000 2.829 463 T HA 0.774 5.124 4.350 0.001 0.000 0.282 463 T C -0.515 174.196 174.700 0.018 0.000 0.990 463 T CA -0.747 61.371 62.100 0.030 0.000 1.028 463 T CB 1.400 70.234 68.868 -0.057 0.000 0.951 463 T HN 0.606 nan 8.240 nan 0.000 0.460 464 V N 2.640 122.554 119.914 -0.001 0.000 2.888 464 V HA 0.677 4.797 4.120 0.001 0.000 0.309 464 V C 0.153 176.199 176.094 -0.079 0.000 1.114 464 V CA -0.551 61.747 62.300 -0.003 0.000 0.940 464 V CB 2.437 34.286 31.823 0.045 0.000 1.021 464 V HN 1.379 nan 8.190 nan 0.000 0.426 465 S N 4.817 120.484 115.700 -0.055 0.000 2.589 465 S HA 0.228 4.699 4.470 0.001 0.000 0.265 465 S C 0.714 175.266 174.600 -0.079 0.000 1.342 465 S CA 0.251 58.396 58.200 -0.091 0.000 1.005 465 S CB 0.341 63.537 63.200 -0.006 0.000 0.909 465 S HN 0.690 nan 8.310 nan 0.000 0.555 466 Y N 0.709 121.021 120.300 0.020 0.000 2.352 466 Y HA 0.018 4.568 4.550 0.001 0.000 0.292 466 Y C 2.692 178.597 175.900 0.009 0.000 1.136 466 Y CA 0.981 59.078 58.100 -0.005 0.000 1.227 466 Y CB -0.539 37.903 38.460 -0.030 0.000 0.991 466 Y HN 0.840 nan 8.280 nan 0.000 0.545 467 A N 0.019 122.938 122.820 0.165 0.000 2.066 467 A HA -0.114 4.207 4.320 0.001 0.000 0.218 467 A C 1.694 179.350 177.584 0.120 0.000 1.157 467 A CA 1.439 53.547 52.037 0.119 0.000 0.670 467 A CB -0.273 18.783 19.000 0.093 0.000 0.804 467 A HN 0.372 nan 8.150 nan 0.000 0.453 468 N N -0.662 118.112 118.700 0.124 0.000 2.388 468 N HA 0.014 4.755 4.740 0.001 0.000 0.176 468 N C 1.426 177.000 175.510 0.107 0.000 1.062 468 N CA 0.495 53.642 53.050 0.162 0.000 0.895 468 N CB -0.200 38.415 38.487 0.213 0.000 1.018 468 N HN 0.366 nan 8.380 nan 0.000 0.456 469 L N 1.957 123.240 121.223 0.100 0.000 1.978 469 L HA -0.238 4.103 4.340 0.001 0.000 0.218 469 L C 1.815 178.796 176.870 0.187 0.000 1.075 469 L CA 1.997 56.903 54.840 0.110 0.000 0.767 469 L CB -0.808 41.307 42.059 0.094 0.000 0.890 469 L HN 0.155 nan 8.230 nan 0.000 0.434 470 Q N -1.386 118.537 119.800 0.205 0.000 2.230 470 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 470 Q C 1.933 178.116 176.000 0.304 0.000 0.963 470 Q CA 1.788 57.792 55.803 0.335 0.000 0.866 470 Q CB -0.274 28.618 28.738 0.256 0.000 0.931 470 Q HN 0.802 nan 8.270 nan 0.000 0.452 471 T N -0.558 114.080 114.554 0.140 0.000 2.942 471 T HA -0.072 4.279 4.350 0.001 0.000 0.265 471 T C 1.803 176.340 174.700 -0.273 0.000 1.062 471 T CA 0.518 62.642 62.100 0.041 0.000 1.139 471 T CB -0.173 68.784 68.868 0.148 0.000 0.883 471 T HN 0.114 nan 8.240 nan 0.000 0.468 472 L N 0.250 121.167 121.223 -0.511 0.000 1.994 472 L HA 0.142 4.482 4.340 0.001 0.000 0.208 472 L C 2.284 179.075 176.870 -0.132 0.000 1.071 472 L CA 1.565 55.958 54.840 -0.746 0.000 0.745 472 L CB -1.379 40.400 42.059 -0.467 0.000 0.892 472 L HN 0.476 nan 8.230 nan 0.000 0.431 473 W N 1.129 122.401 121.300 -0.047 0.000 2.301 473 W HA -0.309 4.351 4.660 0.001 0.000 0.325 473 W C 2.732 179.240 176.519 -0.019 0.000 1.250 473 W CA 2.912 60.300 57.345 0.070 0.000 1.261 473 W CB -0.391 29.070 29.460 0.001 0.000 1.157 473 W HN 0.154 nan 8.180 nan 0.000 0.473 474 K N -0.365 119.925 120.400 -0.183 0.000 2.057 474 K HA -0.230 4.091 4.320 0.001 0.000 0.207 474 K C 1.892 178.328 176.600 -0.273 0.000 1.049 474 K CA 1.892 57.939 56.287 -0.401 0.000 0.931 474 K CB -0.607 31.804 32.500 -0.148 0.000 0.714 474 K HN 0.067 nan 8.250 nan 0.000 0.440 475 D N 0.060 120.357 120.400 -0.172 0.000 2.097 475 D HA -0.076 4.564 4.640 0.001 0.000 0.197 475 D C 1.686 177.898 176.300 -0.147 0.000 0.984 475 D CA 1.317 55.255 54.000 -0.105 0.000 0.826 475 D CB -0.076 40.727 40.800 0.005 0.000 0.973 475 D HN 0.246 nan 8.370 nan 0.000 0.460 476 A N 0.772 123.453 122.820 -0.232 0.000 1.883 476 A HA -0.233 4.087 4.320 0.001 0.000 0.217 476 A C 2.187 179.588 177.584 -0.305 0.000 1.186 476 A CA 1.896 53.727 52.037 -0.342 0.000 0.624 476 A CB -0.511 18.090 19.000 -0.665 0.000 0.822 476 A HN 0.221 nan 8.150 nan 0.000 0.444 477 K N -0.771 119.435 120.400 -0.324 0.000 2.026 477 K HA -0.166 4.155 4.320 0.001 0.000 0.208 477 K C 2.461 178.978 176.600 -0.139 0.000 1.048 477 K CA 1.724 57.850 56.287 -0.269 0.000 0.929 477 K CB -0.212 32.019 32.500 -0.449 0.000 0.713 477 K HN 0.610 nan 8.250 nan 0.000 0.439 478 Q N -0.183 119.520 119.800 -0.161 0.000 2.046 478 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 478 Q C 2.172 178.148 176.000 -0.040 0.000 0.975 478 Q CA 1.790 57.536 55.803 -0.095 0.000 0.836 478 Q CB -0.137 28.541 28.738 -0.100 0.000 0.896 478 Q HN 0.309 nan 8.270 nan 0.000 0.428 479 T N 1.046 115.574 114.554 -0.043 0.000 2.720 479 T HA -0.179 4.172 4.350 0.001 0.000 0.268 479 T C 1.387 176.099 174.700 0.021 0.000 1.037 479 T CA 1.289 63.377 62.100 -0.020 0.000 1.144 479 T CB -0.400 68.445 68.868 -0.037 0.000 0.864 479 T HN 0.249 nan 8.240 nan 0.000 0.444 480 F N 1.743 121.631 119.950 -0.103 0.000 2.075 480 F HA -0.126 4.402 4.527 0.001 0.000 0.297 480 F C 2.267 178.160 175.800 0.155 0.000 1.113 480 F CA 0.947 58.937 58.000 -0.018 0.000 1.218 480 F CB -0.606 38.335 39.000 -0.098 0.000 0.984 480 F HN -0.094 nan 8.300 nan 0.000 0.472 481 V N 0.791 120.774 119.914 0.115 0.000 2.343 481 V HA -0.307 3.814 4.120 0.001 0.000 0.247 481 V C 2.537 178.639 176.094 0.012 0.000 1.051 481 V CA 2.243 64.579 62.300 0.059 0.000 1.036 481 V CB -0.768 31.102 31.823 0.078 0.000 0.654 481 V HN 0.299 nan 8.190 nan 0.000 0.451 482 K N -0.423 119.973 120.400 -0.007 0.000 2.057 482 K HA -0.273 4.047 4.320 0.001 0.000 0.207 482 K C 2.234 178.790 176.600 -0.074 0.000 1.049 482 K CA 2.027 58.296 56.287 -0.030 0.000 0.931 482 K CB -0.316 32.166 32.500 -0.029 0.000 0.714 482 K HN 0.654 nan 8.250 nan 0.000 0.440 483 H N -0.607 118.333 119.070 -0.216 0.000 2.357 483 H HA -0.186 4.370 4.556 0.001 0.000 0.296 483 H C 1.579 176.630 175.328 -0.462 0.000 1.108 483 H CA 2.574 58.391 56.048 -0.384 0.000 1.273 483 H CB -0.202 29.221 29.762 -0.565 0.000 1.367 483 H HN 0.200 nan 8.280 nan 0.000 0.498 484 F N -0.082 119.727 119.950 -0.234 0.000 2.317 484 F HA 0.080 4.607 4.527 0.001 0.000 0.290 484 F C 2.649 178.353 175.800 -0.161 0.000 1.075 484 F CA 0.506 58.367 58.000 -0.231 0.000 1.380 484 F CB -0.116 38.760 39.000 -0.205 0.000 1.093 484 F HN 0.030 nan 8.300 nan 0.000 0.524 485 K N 0.809 121.238 120.400 0.047 0.000 2.103 485 K HA -0.202 4.118 4.320 0.001 0.000 0.207 485 K C 0.844 177.429 176.600 -0.026 0.000 1.048 485 K CA 1.849 58.144 56.287 0.013 0.000 0.930 485 K CB -0.435 32.070 32.500 0.008 0.000 0.716 485 K HN 0.169 nan 8.250 nan 0.000 0.444 486 D N 0.676 121.035 120.400 -0.070 0.000 2.371 486 D HA -0.067 4.574 4.640 0.001 0.000 0.221 486 D C 1.110 177.350 176.300 -0.100 0.000 0.986 486 D CA 0.750 54.698 54.000 -0.087 0.000 0.899 486 D CB 0.206 40.941 40.800 -0.108 0.000 0.902 486 D HN 0.378 nan 8.370 nan 0.000 0.530 487 Q N -1.039 118.698 119.800 -0.106 0.000 2.282 487 Q HA 0.266 4.606 4.340 0.001 0.000 0.206 487 Q C 1.088 177.077 176.000 -0.019 0.000 0.878 487 Q CA 0.251 56.007 55.803 -0.080 0.000 0.944 487 Q CB 1.024 29.696 28.738 -0.109 0.000 1.100 487 Q HN 0.196 nan 8.270 nan 0.000 0.509 488 G N 1.671 110.466 108.800 -0.008 0.000 2.155 488 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 488 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 488 G C 0.066 174.984 174.900 0.030 0.000 0.983 488 G CA 0.115 45.220 45.100 0.009 0.000 0.676 488 G HN 0.344 nan 8.290 nan 0.000 0.528 489 I N 2.491 123.097 120.570 0.060 0.000 2.336 489 I HA 0.332 4.502 4.170 0.001 0.000 0.292 489 I C -1.692 174.454 176.117 0.048 0.000 0.991 489 I CA -2.580 58.767 61.300 0.078 0.000 1.227 489 I CB 1.756 39.861 38.000 0.175 0.000 1.366 489 I HN -0.111 nan 8.210 nan 0.000 0.466 490 P HA 0.283 nan 4.420 nan 0.000 0.271 490 P C -1.115 176.127 177.300 -0.096 0.000 1.216 490 P CA -0.205 62.882 63.100 -0.021 0.000 0.776 490 P CB 1.316 33.005 31.700 -0.018 0.000 0.881 491 A N 2.557 125.360 122.820 -0.028 0.000 2.549 491 A HA 0.668 4.988 4.320 0.001 0.000 0.297 491 A C -2.211 175.521 177.584 0.248 0.000 1.061 491 A CA -0.568 51.464 52.037 -0.009 0.000 0.690 491 A CB 1.327 20.216 19.000 -0.185 0.000 1.287 491 A HN 0.618 nan 8.150 nan 0.000 0.402 492 W N 1.971 123.362 121.300 0.152 0.000 2.998 492 W HA 0.743 5.404 4.660 0.001 0.000 0.335 492 W C -1.755 174.893 176.519 0.215 0.000 1.110 492 W CA -0.505 56.929 57.345 0.148 0.000 1.230 492 W CB 1.364 30.858 29.460 0.056 0.000 1.405 492 W HN 0.789 nan 8.180 nan 0.000 0.493 493 I N 7.283 127.552 120.570 -0.502 0.000 2.686 493 I HA 0.683 4.853 4.170 0.001 0.000 0.295 493 I C -0.737 174.861 176.117 -0.865 0.000 1.114 493 I CA -0.440 60.519 61.300 -0.569 0.000 1.038 493 I CB 1.102 38.918 38.000 -0.307 0.000 1.238 493 I HN 0.765 nan 8.210 nan 0.000 0.420 494 C N 4.647 123.579 119.300 -0.613 0.000 3.318 494 C HA 1.056 5.516 4.460 0.001 0.000 0.329 494 C C -0.620 174.397 174.990 0.046 0.000 1.449 494 C CA -0.134 58.711 59.018 -0.288 0.000 1.397 494 C CB 0.985 28.559 27.740 -0.277 0.000 1.810 494 C HN 1.159 nan 8.230 nan 0.000 0.449 495 A N 0.693 123.595 122.820 0.136 0.000 2.589 495 A HA 0.887 5.207 4.320 0.001 0.000 0.296 495 A C -0.992 176.676 177.584 0.139 0.000 1.062 495 A CA -0.323 51.741 52.037 0.045 0.000 0.686 495 A CB 1.106 20.070 19.000 -0.059 0.000 1.282 495 A HN 1.690 nan 8.150 nan 0.000 0.404 496 H N 0.115 119.228 119.070 0.072 0.000 2.894 496 H HA 0.786 5.343 4.556 0.001 0.000 0.368 496 H C -1.657 173.640 175.328 -0.052 0.000 1.181 496 H CA -1.129 54.919 56.048 -0.000 0.000 1.146 496 H CB 1.541 31.236 29.762 -0.111 0.000 1.839 496 H HN 0.486 nan 8.280 nan 0.000 0.557 497 I N 2.170 122.770 120.570 0.050 0.000 2.362 497 I HA 0.077 4.247 4.170 0.001 0.000 0.289 497 I C 0.758 176.841 176.117 -0.056 0.000 0.994 497 I CA -0.490 60.802 61.300 -0.015 0.000 1.158 497 I CB 2.078 40.042 38.000 -0.061 0.000 1.315 497 I HN 0.735 nan 8.210 nan 0.000 0.451 498 S N 3.101 118.783 115.700 -0.030 0.000 2.506 498 S HA 0.256 4.726 4.470 0.001 0.000 0.219 498 S C 0.300 174.630 174.600 -0.450 0.000 1.031 498 S CA -0.023 58.058 58.200 -0.199 0.000 0.911 498 S CB 0.053 63.193 63.200 -0.100 0.000 0.812 498 S HN 0.678 nan 8.310 nan 0.000 0.497 499 H N 0.937 119.967 119.070 -0.066 0.000 2.961 499 H HA 0.649 5.205 4.556 0.001 0.000 0.371 499 H C -0.587 174.523 175.328 -0.364 0.000 1.190 499 H CA -0.388 55.519 56.048 -0.234 0.000 1.138 499 H CB 2.073 31.662 29.762 -0.288 0.000 1.816 499 H HN 0.268 nan 8.280 nan 0.000 0.551 500 T N -0.846 113.485 114.554 -0.372 0.000 2.916 500 T HA 0.673 5.023 4.350 0.001 0.000 0.292 500 T C -1.184 173.115 174.700 -0.668 0.000 1.055 500 T CA -0.732 61.145 62.100 -0.372 0.000 1.009 500 T CB 1.450 70.259 68.868 -0.098 0.000 1.118 500 T HN 0.453 nan 8.240 nan 0.000 0.497 501 Y N -0.812 119.486 120.300 -0.003 0.000 2.790 501 Y HA 0.460 5.010 4.550 0.001 0.000 0.323 501 Y C 2.151 178.081 175.900 0.050 0.000 1.230 501 Y CA -1.200 56.900 58.100 -0.001 0.000 1.121 501 Y CB 0.672 39.105 38.460 -0.045 0.000 1.328 501 Y HN 0.676 nan 8.280 nan 0.000 0.514 502 T N -0.202 114.485 114.554 0.222 0.000 2.684 502 T HA -0.207 4.144 4.350 0.001 0.000 0.267 502 T C 1.084 175.921 174.700 0.228 0.000 1.036 502 T CA 2.233 64.435 62.100 0.170 0.000 1.148 502 T CB -0.269 68.664 68.868 0.109 0.000 0.863 502 T HN 0.504 nan 8.240 nan 0.000 0.436 503 N N 0.836 119.635 118.700 0.165 0.000 2.235 503 N HA 0.335 5.075 4.740 0.001 0.000 0.231 503 N C -0.070 175.361 175.510 -0.133 0.000 1.177 503 N CA 0.024 53.169 53.050 0.159 0.000 0.874 503 N CB 0.639 39.178 38.487 0.087 0.000 1.097 503 N HN 0.459 nan 8.380 nan 0.000 0.518 504 G N -1.100 107.412 108.800 -0.481 0.000 2.428 504 G HA2 0.443 4.403 3.960 0.001 0.000 0.304 504 G HA3 0.443 4.403 3.960 0.001 0.000 0.304 504 G C -1.722 172.846 174.900 -0.555 0.000 1.303 504 G CA -0.054 44.549 45.100 -0.829 0.000 0.825 504 G HN 0.413 nan 8.290 nan 0.000 0.484 505 V N -3.397 116.340 119.914 -0.295 0.000 3.130 505 V HA 0.770 4.890 4.120 0.001 0.000 0.310 505 V C -0.243 175.918 176.094 0.113 0.000 1.158 505 V CA -1.077 61.187 62.300 -0.061 0.000 1.029 505 V CB 1.278 33.030 31.823 -0.119 0.000 1.057 505 V HN 1.511 nan 8.190 nan 0.000 0.436 506 C N 3.756 123.162 119.300 0.178 0.000 2.281 506 C HA 0.727 5.187 4.460 0.001 0.000 0.336 506 C C -0.166 174.867 174.990 0.072 0.000 1.217 506 C CA -0.309 58.823 59.018 0.191 0.000 1.730 506 C CB -1.046 26.877 27.740 0.305 0.000 2.338 506 C HN 0.905 nan 8.230 nan 0.000 0.521 507 L N 7.233 128.462 121.223 0.008 0.000 2.282 507 L HA 0.479 4.820 4.340 0.001 0.000 0.288 507 L C -0.910 175.818 176.870 -0.237 0.000 1.033 507 L CA -0.165 54.584 54.840 -0.152 0.000 0.807 507 L CB 0.890 42.828 42.059 -0.203 0.000 1.209 507 L HN 0.734 nan 8.230 nan 0.000 0.423 508 Y N 5.332 125.313 120.300 -0.533 0.000 2.345 508 Y HA 0.535 5.085 4.550 0.001 0.000 0.331 508 Y C -1.164 174.392 175.900 -0.574 0.000 0.959 508 Y CA -0.645 57.153 58.100 -0.503 0.000 1.204 508 Y CB 0.759 38.783 38.460 -0.726 0.000 1.135 508 Y HN 0.516 nan 8.280 nan 0.000 0.477 509 F N 6.391 126.213 119.950 -0.213 0.000 2.385 509 F HA 0.530 5.057 4.527 0.001 0.000 0.336 509 F C -0.261 175.473 175.800 -0.110 0.000 1.100 509 F CA -0.640 57.307 58.000 -0.089 0.000 1.116 509 F CB 0.977 39.956 39.000 -0.035 0.000 1.166 509 F HN 0.230 nan 8.300 nan 0.000 0.511 510 I N 4.345 125.029 120.570 0.191 0.000 2.389 510 I HA 0.373 4.543 4.170 0.001 0.000 0.288 510 I C -1.105 175.056 176.117 0.075 0.000 0.999 510 I CA -0.719 60.640 61.300 0.098 0.000 1.129 510 I CB 1.116 39.248 38.000 0.220 0.000 1.288 510 I HN 0.390 nan 8.210 nan 0.000 0.444 511 F N 4.605 124.497 119.950 -0.096 0.000 2.556 511 F HA 0.968 5.495 4.527 0.001 0.000 0.314 511 F C -0.555 175.147 175.800 -0.164 0.000 1.106 511 F CA -1.085 56.720 58.000 -0.325 0.000 0.911 511 F CB 1.347 39.759 39.000 -0.980 0.000 1.190 511 F HN 0.395 nan 8.300 nan 0.000 0.448 512 A N 1.727 124.551 122.820 0.007 0.000 2.498 512 A HA 0.898 5.218 4.320 0.001 0.000 0.298 512 A C -0.911 176.379 177.584 -0.489 0.000 1.075 512 A CA -0.416 51.423 52.037 -0.329 0.000 0.714 512 A CB 1.861 20.866 19.000 0.007 0.000 1.299 512 A HN 1.096 nan 8.150 nan 0.000 0.407 513 S N -0.201 114.793 115.700 -1.177 0.000 2.757 513 S HA 0.533 5.004 4.470 0.001 0.000 0.285 513 S C -1.316 172.902 174.600 -0.637 0.000 1.196 513 S CA -0.617 57.048 58.200 -0.891 0.000 0.856 513 S CB 1.031 63.567 63.200 -1.107 0.000 1.212 513 S HN 0.666 nan 8.310 nan 0.000 0.516 514 K N 1.401 121.639 120.400 -0.270 0.000 2.098 514 K HA 0.369 4.689 4.320 0.001 0.000 0.261 514 K C -0.490 176.267 176.600 0.261 0.000 0.987 514 K CA -0.499 55.785 56.287 -0.005 0.000 0.916 514 K CB 0.809 33.318 32.500 0.014 0.000 1.039 514 K HN 0.539 nan 8.250 nan 0.000 0.455 515 Q N 2.109 122.104 119.800 0.323 0.000 2.332 515 Q HA -0.006 4.335 4.340 0.001 0.000 0.263 515 Q C 0.160 176.261 176.000 0.168 0.000 0.979 515 Q CA -0.337 55.662 55.803 0.326 0.000 0.885 515 Q CB 0.492 29.403 28.738 0.288 0.000 1.218 515 Q HN 0.535 nan 8.270 nan 0.000 0.405 523 Q N -0.680 118.959 119.800 -0.268 0.000 2.302 523 Q HA 0.027 4.368 4.340 0.001 0.000 0.202 523 Q C 1.554 177.334 176.000 -0.367 0.000 0.936 523 Q CA 1.428 57.041 55.803 -0.317 0.000 0.886 523 Q CB -0.370 28.101 28.738 -0.445 0.000 0.986 523 Q HN 0.724 nan 8.270 nan 0.000 0.487 524 Y N 1.635 121.801 120.300 -0.223 0.000 2.337 524 Y HA -0.050 4.501 4.550 0.001 0.000 0.293 524 Y C 2.359 178.172 175.900 -0.146 0.000 1.123 524 Y CA 0.761 58.632 58.100 -0.383 0.000 1.201 524 Y CB -0.238 37.962 38.460 -0.434 0.000 1.011 524 Y HN 0.218 nan 8.280 nan 0.000 0.545 525 I N -0.860 119.743 120.570 0.056 0.000 2.315 525 I HA -0.183 3.988 4.170 0.001 0.000 0.248 525 I C 2.141 178.280 176.117 0.036 0.000 1.117 525 I CA 1.815 63.145 61.300 0.051 0.000 1.404 525 I CB -0.658 37.365 38.000 0.037 0.000 1.071 525 I HN 0.198 nan 8.210 nan 0.000 0.419 526 E N 1.704 121.914 120.200 0.016 0.000 2.153 526 E HA -0.207 4.144 4.350 0.001 0.000 0.194 526 E C 2.168 178.772 176.600 0.007 0.000 0.988 526 E CA 1.269 57.670 56.400 0.002 0.000 0.811 526 E CB -0.112 29.595 29.700 0.011 0.000 0.746 526 E HN 0.661 nan 8.360 nan 0.000 0.466 527 A N 0.894 123.802 122.820 0.148 0.000 1.970 527 A HA -0.063 4.257 4.320 0.001 0.000 0.216 527 A C 2.062 179.796 177.584 0.250 0.000 1.170 527 A CA 1.253 53.498 52.037 0.346 0.000 0.645 527 A CB -0.211 19.311 19.000 0.869 0.000 0.816 527 A HN 0.129 nan 8.150 nan 0.000 0.447 528 K N 0.368 120.903 120.400 0.225 0.000 2.103 528 K HA -0.069 4.251 4.320 0.001 0.000 0.204 528 K C 2.052 178.678 176.600 0.043 0.000 1.052 528 K CA 1.652 58.048 56.287 0.181 0.000 0.945 528 K CB -0.145 32.470 32.500 0.192 0.000 0.722 528 K HN 0.384 nan 8.250 nan 0.000 0.443 529 K N 0.443 120.851 120.400 0.014 0.000 2.097 529 K HA -0.125 4.195 4.320 0.001 0.000 0.205 529 K C 2.106 178.664 176.600 -0.070 0.000 1.050 529 K CA 1.192 57.461 56.287 -0.029 0.000 0.938 529 K CB -0.140 32.340 32.500 -0.034 0.000 0.718 529 K HN 0.224 nan 8.250 nan 0.000 0.442 530 L N 0.759 121.916 121.223 -0.110 0.000 2.012 530 L HA -0.220 4.120 4.340 0.001 0.000 0.210 530 L C 2.324 179.104 176.870 -0.150 0.000 1.073 530 L CA 1.353 56.098 54.840 -0.159 0.000 0.748 530 L CB -0.174 41.724 42.059 -0.268 0.000 0.891 530 L HN 0.233 nan 8.230 nan 0.000 0.431 531 M N -1.223 118.254 119.600 -0.206 0.000 2.175 531 M HA -0.152 4.328 4.480 0.001 0.000 0.264 531 M C 2.322 178.534 176.300 -0.147 0.000 1.063 531 M CA 1.742 56.858 55.300 -0.306 0.000 1.119 531 M CB -1.474 30.781 32.600 -0.576 0.000 1.377 531 M HN 0.262 nan 8.290 nan 0.000 0.415 532 T N 0.953 115.467 114.554 -0.067 0.000 2.746 532 T HA -0.134 4.217 4.350 0.001 0.000 0.267 532 T C 1.313 176.034 174.700 0.036 0.000 1.039 532 T CA 1.520 63.622 62.100 0.003 0.000 1.142 532 T CB -0.125 68.745 68.868 0.003 0.000 0.866 532 T HN 0.280 nan 8.240 nan 0.000 0.444 533 D N 0.695 121.097 120.400 0.002 0.000 2.097 533 D HA -0.010 4.631 4.640 0.001 0.000 0.197 533 D C 1.961 178.326 176.300 0.108 0.000 0.984 533 D CA 0.680 54.703 54.000 0.038 0.000 0.826 533 D CB -0.420 40.374 40.800 -0.011 0.000 0.973 533 D HN 0.328 nan 8.370 nan 0.000 0.460 534 I N 0.304 120.904 120.570 0.050 0.000 2.493 534 I HA -0.161 4.010 4.170 0.001 0.000 0.254 534 I C 2.029 178.261 176.117 0.192 0.000 1.160 534 I CA 0.639 61.998 61.300 0.100 0.000 1.445 534 I CB 0.172 38.177 38.000 0.009 0.000 1.086 534 I HN -0.069 nan 8.210 nan 0.000 0.433 535 I N -0.256 120.389 120.570 0.125 0.000 2.163 535 I HA -0.304 3.867 4.170 0.001 0.000 0.240 535 I C 2.292 178.550 176.117 0.235 0.000 1.081 535 I CA 1.437 62.842 61.300 0.175 0.000 1.353 535 I CB -0.387 37.693 38.000 0.133 0.000 1.054 535 I HN 0.229 nan 8.210 nan 0.000 0.407 536 F N 2.043 122.038 119.950 0.074 0.000 2.091 536 F HA -0.315 4.212 4.527 0.001 0.000 0.299 536 F C 2.433 178.254 175.800 0.036 0.000 1.103 536 F CA 1.823 59.852 58.000 0.049 0.000 1.228 536 F CB -0.253 38.758 39.000 0.019 0.000 0.984 536 F HN -0.143 nan 8.300 nan 0.000 0.477 537 K N -1.033 119.431 120.400 0.106 0.000 2.589 537 K HA -0.208 4.113 4.320 0.001 0.000 0.195 537 K C -0.033 176.336 176.600 -0.384 0.000 1.042 537 K CA 1.147 57.361 56.287 -0.123 0.000 0.940 537 K CB -0.307 32.163 32.500 -0.052 0.000 0.776 537 K HN 0.505 nan 8.250 nan 0.000 0.487 538 Y N -1.331 118.914 120.300 -0.091 0.000 2.767 538 Y HA 0.207 4.757 4.550 0.001 0.000 0.254 538 Y C 0.678 176.526 175.900 -0.087 0.000 1.133 538 Y CA -0.008 58.056 58.100 -0.060 0.000 1.225 538 Y CB 1.524 39.990 38.460 0.010 0.000 1.312 538 Y HN 0.130 nan 8.280 nan 0.000 0.560 539 G N 1.123 109.874 108.800 -0.082 0.000 2.298 539 G HA2 -0.167 3.794 3.960 0.001 0.000 0.287 539 G HA3 -0.167 3.794 3.960 0.001 0.000 0.287 539 G C 0.439 175.329 174.900 -0.017 0.000 1.075 539 G CA 0.122 45.154 45.100 -0.114 0.000 0.960 539 G HN 0.696 nan 8.290 nan 0.000 0.502 540 G N -0.282 108.541 108.800 0.037 0.000 2.412 540 G HA2 0.770 4.730 3.960 0.001 0.000 0.318 540 G HA3 0.770 4.730 3.960 0.001 0.000 0.318 540 G C 0.650 175.592 174.900 0.069 0.000 1.146 540 G CA 0.667 45.808 45.100 0.067 0.000 0.882 540 G HN 1.654 nan 8.290 nan 0.000 0.501 541 S N 0.215 115.945 115.700 0.049 0.000 2.572 541 S HA 0.443 4.913 4.470 0.001 0.000 0.267 541 S C 0.146 174.795 174.600 0.082 0.000 1.361 541 S CA -0.107 58.122 58.200 0.048 0.000 1.009 541 S CB 0.512 63.721 63.200 0.015 0.000 0.888 541 S HN 0.481 nan 8.310 nan 0.000 0.553 564 W N 1.243 122.574 121.300 0.052 0.000 2.595 564 W HA 0.253 4.913 4.660 0.001 0.000 0.257 564 W C 2.189 178.770 176.519 0.103 0.000 1.267 564 W CA 0.266 57.654 57.345 0.071 0.000 1.300 564 W CB -0.109 29.387 29.460 0.060 0.000 1.120 564 W HN 0.168 nan 8.180 nan 0.000 0.618 565 I N 0.723 121.451 120.570 0.263 0.000 2.208 565 I HA -0.363 3.807 4.170 0.001 0.000 0.245 565 I C 1.985 178.227 176.117 0.208 0.000 1.097 565 I CA 1.253 62.688 61.300 0.225 0.000 1.363 565 I CB -0.618 37.472 38.000 0.150 0.000 1.051 565 I HN -0.012 nan 8.210 nan 0.000 0.413 566 N N 0.432 119.209 118.700 0.128 0.000 2.244 566 N HA -0.098 4.643 4.740 0.001 0.000 0.183 566 N C 1.907 177.477 175.510 0.100 0.000 1.016 566 N CA 0.975 54.077 53.050 0.086 0.000 0.866 566 N CB -0.399 38.105 38.487 0.028 0.000 0.980 566 N HN 0.177 nan 8.380 nan 0.000 0.430 567 V N 0.477 120.478 119.914 0.146 0.000 2.307 567 V HA -0.233 3.888 4.120 0.001 0.000 0.245 567 V C 1.994 178.221 176.094 0.222 0.000 1.045 567 V CA 1.372 63.787 62.300 0.192 0.000 1.024 567 V CB -0.715 31.296 31.823 0.313 0.000 0.651 567 V HN 0.276 nan 8.190 nan 0.000 0.449 568 Y N 1.134 121.540 120.300 0.177 0.000 2.128 568 Y HA -0.292 4.258 4.550 0.001 0.000 0.284 568 Y C 2.829 178.788 175.900 0.099 0.000 1.154 568 Y CA 2.302 60.483 58.100 0.137 0.000 1.149 568 Y CB -0.203 38.335 38.460 0.130 0.000 0.976 568 Y HN 0.051 nan 8.280 nan 0.000 0.505 569 R N -0.217 120.314 120.500 0.053 0.000 2.103 569 R HA -0.224 4.116 4.340 0.001 0.000 0.242 569 R C 2.660 178.904 176.300 -0.093 0.000 1.142 569 R CA 1.704 57.780 56.100 -0.040 0.000 0.960 569 R CB -0.669 29.667 30.300 0.060 0.000 0.858 569 R HN 0.432 nan 8.270 nan 0.000 0.439 570 S N 0.269 115.947 115.700 -0.036 0.000 2.356 570 S HA -0.120 4.351 4.470 0.001 0.000 0.223 570 S C 2.025 176.590 174.600 -0.058 0.000 1.032 570 S CA 1.323 59.508 58.200 -0.025 0.000 1.005 570 S CB -0.241 62.970 63.200 0.018 0.000 0.867 570 S HN 0.379 nan 8.310 nan 0.000 0.449 571 L N 0.915 122.088 121.223 -0.082 0.000 1.989 571 L HA -0.110 4.230 4.340 0.001 0.000 0.211 571 L C 2.791 179.561 176.870 -0.166 0.000 1.071 571 L CA 1.813 56.596 54.840 -0.095 0.000 0.749 571 L CB -0.666 41.350 42.059 -0.072 0.000 0.890 571 L HN 0.301 nan 8.230 nan 0.000 0.431 572 K N 0.819 121.017 120.400 -0.337 0.000 2.032 572 K HA -0.213 4.107 4.320 0.001 0.000 0.209 572 K C 1.896 178.418 176.600 -0.131 0.000 1.048 572 K CA 1.722 57.825 56.287 -0.306 0.000 0.927 572 K CB -0.170 32.029 32.500 -0.503 0.000 0.712 572 K HN 0.313 nan 8.250 nan 0.000 0.441 573 E N -1.075 119.063 120.200 -0.104 0.000 2.208 573 E HA -0.091 4.260 4.350 0.001 0.000 0.193 573 E C 1.672 178.255 176.600 -0.028 0.000 0.988 573 E CA 1.421 57.794 56.400 -0.044 0.000 0.828 573 E CB 0.089 29.771 29.700 -0.030 0.000 0.763 573 E HN 0.361 nan 8.360 nan 0.000 0.478 574 T N 0.771 115.302 114.554 -0.038 0.000 2.894 574 T HA 0.021 4.372 4.350 0.001 0.000 0.258 574 T C 1.933 176.613 174.700 -0.033 0.000 1.043 574 T CA 0.567 62.650 62.100 -0.029 0.000 1.141 574 T CB 0.041 68.893 68.868 -0.027 0.000 0.873 574 T HN 0.073 nan 8.240 nan 0.000 0.449 575 I N 0.570 121.117 120.570 -0.040 0.000 2.406 575 I HA 0.013 4.183 4.170 0.001 0.000 0.249 575 I C 0.814 176.916 176.117 -0.026 0.000 1.122 575 I CA 0.920 62.199 61.300 -0.035 0.000 1.431 575 I CB 0.208 38.193 38.000 -0.026 0.000 1.087 575 I HN 0.112 nan 8.210 nan 0.000 0.424 576 D N -0.073 120.321 120.400 -0.010 0.000 2.613 576 D HA 0.169 4.810 4.640 0.001 0.000 0.312 576 D C -1.881 174.449 176.300 0.049 0.000 1.202 576 D CA -1.928 52.089 54.000 0.030 0.000 0.825 576 D CB 0.692 41.510 40.800 0.029 0.000 1.113 576 D HN -0.096 nan 8.370 nan 0.000 0.502 577 P HA -0.101 nan 4.420 nan 0.000 0.218 577 P C 0.785 178.126 177.300 0.069 0.000 1.148 577 P CA 1.029 64.172 63.100 0.071 0.000 0.822 577 P CB 0.279 32.039 31.700 0.100 0.000 0.784 578 K N -1.148 119.311 120.400 0.099 0.000 2.444 578 K HA -0.010 4.310 4.320 0.001 0.000 0.193 578 K C 0.076 176.693 176.600 0.028 0.000 1.024 578 K CA 0.194 56.498 56.287 0.028 0.000 1.077 578 K CB -0.440 32.026 32.500 -0.057 0.000 0.833 578 K HN -0.036 nan 8.250 nan 0.000 0.517 579 D N 1.041 121.468 120.400 0.045 0.000 2.689 579 D HA -0.173 4.467 4.640 0.001 0.000 0.237 579 D C 0.450 176.774 176.300 0.039 0.000 1.148 579 D CA 0.511 54.535 54.000 0.039 0.000 0.656 579 D CB -1.147 39.671 40.800 0.031 0.000 1.050 579 D HN 0.530 nan 8.370 nan 0.000 0.426 580 I N -3.670 116.931 120.570 0.051 0.000 3.427 580 I HA 0.163 4.333 4.170 0.001 0.000 0.288 580 I C 0.702 176.846 176.117 0.044 0.000 1.249 580 I CA -0.254 61.071 61.300 0.043 0.000 1.421 580 I CB 0.085 38.117 38.000 0.053 0.000 1.086 580 I HN 0.102 nan 8.210 nan 0.000 0.448 581 C N 3.760 123.093 119.300 0.054 0.000 2.289 581 C HA 0.278 4.739 4.460 0.001 0.000 0.340 581 C C 0.876 175.900 174.990 0.058 0.000 1.152 581 C CA -0.487 58.563 59.018 0.055 0.000 1.650 581 C CB -1.749 26.028 27.740 0.061 0.000 2.203 581 C HN 0.656 nan 8.230 nan 0.000 0.511 582 N N 3.233 121.959 118.700 0.043 0.000 2.678 582 N HA -0.136 4.605 4.740 0.001 0.000 0.268 582 N C -2.220 173.322 175.510 0.053 0.000 1.010 582 N CA 0.283 53.358 53.050 0.041 0.000 0.784 582 N CB -0.298 38.217 38.487 0.047 0.000 0.905 582 N HN 0.476 nan 8.380 nan 0.000 0.552 583 P HA 0.155 nan 4.420 nan 0.000 0.269 583 P C -0.160 177.169 177.300 0.048 0.000 1.209 583 P CA 0.422 63.553 63.100 0.051 0.000 0.776 583 P CB 0.672 32.392 31.700 0.034 0.000 0.876 584 R N 1.040 121.578 120.500 0.063 0.000 2.707 584 R HA 0.477 4.818 4.340 0.001 0.000 0.272 584 R C -0.239 176.097 176.300 0.060 0.000 1.011 584 R CA -0.725 55.408 56.100 0.055 0.000 0.893 584 R CB 1.867 32.203 30.300 0.060 0.000 1.233 584 R HN 0.254 nan 8.270 nan 0.000 0.464 585 K N 0.000 120.427 120.400 0.045 0.000 2.780 585 K HA 0.000 4.320 4.320 0.001 0.000 0.191 585 K CA 0.000 56.314 56.287 0.045 0.000 0.838 585 K CB 0.000 32.519 32.500 0.032 0.000 1.064 585 K HN 0.000 nan 8.250 nan 0.000 0.543