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 1e4e_1_A DATA FIRST_RESID 2 DATA SEQUENCE NRIKVAILFG GCSEEHDVSV KSAIEIAANI NKEKYEPLYI GITKSGVWKM DATA SEQUENCE cEKPCAEWEN ENcYSAVLSP DKKMHGLLVK KNHEYEINHV DVAFSALHGK DATA SEQUENCE SGEDGSIQGL FELSGIPFVG CDIQSSAICM DKSLTYIVAK NAGIATPAFW DATA SEQUENCE VINKDDRPVA ATFTYPVFVK PARSGSSFGV KKVNSADELD YAIESARQYD DATA SEQUENCE SKILIEQAVS GCEVGCAVLG NSAALVVGEV DQIRLQYGIF RIHQEVEPEK DATA SEQUENCE GSENAVITVP ADLSAEERGR IQETVKKIYK TLGCRGLARV DMFLQDNGRI DATA SEQUENCE VLNEVNTLPG FTSYSRYPRM MAAAGISLPE LIDRLIVLAL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.496 175.510 -0.024 0.000 1.280 2 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 2 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 3 R N -0.145 120.346 120.500 -0.016 0.000 2.615 3 R HA 0.504 4.843 4.340 -0.002 0.000 0.270 3 R C -0.037 176.272 176.300 0.015 0.000 1.081 3 R CA -0.399 55.685 56.100 -0.027 0.000 1.154 3 R CB 0.595 30.890 30.300 -0.009 0.000 1.063 3 R HN 0.656 nan 8.270 nan 0.000 0.519 4 I N 3.330 123.916 120.570 0.026 0.000 2.517 4 I HA -0.022 4.147 4.170 -0.002 0.000 0.285 4 I C 0.407 176.618 176.117 0.156 0.000 1.106 4 I CA 0.197 61.571 61.300 0.122 0.000 1.402 4 I CB 0.396 38.512 38.000 0.194 0.000 1.399 4 I HN 0.171 nan 8.210 nan 0.000 0.535 5 K N 6.783 127.253 120.400 0.116 0.000 2.378 5 K HA 0.269 4.588 4.320 -0.002 0.000 0.288 5 K C -0.699 175.921 176.600 0.034 0.000 1.057 5 K CA -0.274 56.056 56.287 0.071 0.000 0.971 5 K CB 0.937 33.483 32.500 0.076 0.000 0.975 5 K HN 0.294 nan 8.250 nan 0.000 0.475 6 V N 2.356 122.257 119.914 -0.020 0.000 2.334 6 V HA 0.284 4.403 4.120 -0.002 0.000 0.281 6 V C 0.232 176.235 176.094 -0.151 0.000 1.016 6 V CA -1.176 61.075 62.300 -0.081 0.000 0.832 6 V CB 1.235 32.983 31.823 -0.124 0.000 0.999 6 V HN 0.768 nan 8.190 nan 0.000 0.439 7 A N 6.661 129.411 122.820 -0.118 0.000 2.354 7 A HA 0.731 5.049 4.320 -0.002 0.000 0.281 7 A C -0.233 177.276 177.584 -0.125 0.000 1.174 7 A CA -0.172 51.793 52.037 -0.120 0.000 0.828 7 A CB -0.077 18.892 19.000 -0.052 0.000 1.099 7 A HN 0.818 nan 8.150 nan 0.000 0.516 8 I N 4.002 124.459 120.570 -0.188 0.000 2.359 8 I HA 0.190 4.358 4.170 -0.002 0.000 0.284 8 I C -0.961 175.127 176.117 -0.048 0.000 1.018 8 I CA -0.542 60.649 61.300 -0.182 0.000 1.173 8 I CB 1.097 38.933 38.000 -0.275 0.000 1.326 8 I HN 0.412 nan 8.210 nan 0.000 0.462 9 L N 7.918 129.090 121.223 -0.085 0.000 2.334 9 L HA 0.576 4.915 4.340 -0.002 0.000 0.277 9 L C -0.339 176.437 176.870 -0.156 0.000 1.075 9 L CA -0.021 54.716 54.840 -0.172 0.000 0.804 9 L CB 0.767 42.709 42.059 -0.195 0.000 1.174 9 L HN 0.475 nan 8.230 nan 0.000 0.438 10 F N -0.135 119.532 119.950 -0.472 0.000 2.741 10 F HA 0.848 5.374 4.527 -0.002 0.000 0.313 10 F C 0.414 175.845 175.800 -0.615 0.000 1.153 10 F CA -0.222 57.467 58.000 -0.520 0.000 0.931 10 F CB 0.936 39.620 39.000 -0.527 0.000 1.335 10 F HN 0.747 nan 8.300 nan 0.000 0.460 11 G N 0.598 109.072 108.800 -0.542 0.000 2.972 11 G HA2 0.450 4.409 3.960 -0.002 0.000 0.265 11 G HA3 0.450 4.409 3.960 -0.002 0.000 0.265 11 G C 0.748 175.346 174.900 -0.504 0.000 1.506 11 G CA 0.840 45.393 45.100 -0.912 0.000 1.016 11 G HN 3.232 nan 8.290 nan 0.000 0.563 12 G N -2.255 106.430 108.800 -0.192 0.000 2.650 12 G HA2 0.307 4.265 3.960 -0.002 0.000 0.686 12 G HA3 0.307 4.265 3.960 -0.002 0.000 0.686 12 G C 0.447 175.441 174.900 0.156 0.000 1.205 12 G CA 0.712 45.789 45.100 -0.038 0.000 0.781 12 G HN 2.413 nan 8.290 nan 0.000 0.648 13 C N 2.425 121.754 119.300 0.047 0.000 2.262 13 C HA 0.797 5.256 4.460 -0.002 0.000 0.413 13 C C 0.810 175.813 174.990 0.022 0.000 1.019 13 C CA 0.609 59.650 59.018 0.038 0.000 1.320 13 C CB -1.760 25.997 27.740 0.028 0.000 1.657 13 C HN 1.871 nan 8.230 nan 0.000 0.510 14 S N 3.371 119.090 115.700 0.032 0.000 2.556 14 S HA 0.255 4.724 4.470 -0.002 0.000 0.280 14 S C 0.689 175.265 174.600 -0.039 0.000 1.141 14 S CA -0.258 57.942 58.200 0.000 0.000 0.883 14 S CB 1.000 64.209 63.200 0.015 0.000 1.103 14 S HN 0.786 nan 8.310 nan 0.000 0.453 15 E N 2.796 122.902 120.200 -0.157 0.000 2.331 15 E HA -0.171 4.178 4.350 -0.002 0.000 0.199 15 E C 0.439 176.801 176.600 -0.395 0.000 1.008 15 E CA 1.303 57.449 56.400 -0.424 0.000 0.843 15 E CB -0.277 28.903 29.700 -0.867 0.000 0.761 15 E HN 0.842 nan 8.360 nan 0.000 0.507 16 E N 0.011 120.150 120.200 -0.101 0.000 2.437 16 E HA -0.006 4.343 4.350 -0.002 0.000 0.189 16 E C 1.244 177.936 176.600 0.154 0.000 1.054 16 E CA -0.034 56.436 56.400 0.116 0.000 0.874 16 E CB -0.319 29.465 29.700 0.139 0.000 1.011 16 E HN 0.461 nan 8.360 nan 0.000 0.474 17 H N 2.256 121.342 119.070 0.027 0.000 2.292 17 H HA -0.210 4.345 4.556 -0.002 0.000 0.292 17 H C 1.438 176.819 175.328 0.089 0.000 1.100 17 H CA 2.393 58.466 56.048 0.041 0.000 1.238 17 H CB 0.279 30.059 29.762 0.031 0.000 1.355 17 H HN 0.102 nan 8.280 nan 0.000 0.484 18 D N -0.401 120.180 120.400 0.303 0.000 2.218 18 D HA -0.113 4.526 4.640 -0.002 0.000 0.204 18 D C 2.306 178.682 176.300 0.127 0.000 0.976 18 D CA 1.136 55.279 54.000 0.238 0.000 0.853 18 D CB -0.120 40.829 40.800 0.249 0.000 0.939 18 D HN 0.324 nan 8.370 nan 0.000 0.481 19 V N 0.590 120.556 119.914 0.088 0.000 2.591 19 V HA -0.142 3.977 4.120 -0.002 0.000 0.249 19 V C 2.573 178.719 176.094 0.087 0.000 1.053 19 V CA 1.385 63.664 62.300 -0.034 0.000 1.068 19 V CB -0.180 31.479 31.823 -0.274 0.000 0.689 19 V HN 0.180 nan 8.190 nan 0.000 0.462 20 S N -0.062 115.717 115.700 0.132 0.000 2.368 20 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 20 S C 2.029 176.565 174.600 -0.106 0.000 1.029 20 S CA 1.791 59.980 58.200 -0.018 0.000 0.988 20 S CB -0.126 62.970 63.200 -0.174 0.000 0.838 20 S HN 0.313 nan 8.310 nan 0.000 0.462 21 V N 2.377 122.235 119.914 -0.093 0.000 2.295 21 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 21 V C 2.538 178.543 176.094 -0.149 0.000 1.049 21 V CA 2.080 64.319 62.300 -0.103 0.000 1.024 21 V CB -0.654 31.186 31.823 0.027 0.000 0.648 21 V HN 0.512 nan 8.190 nan 0.000 0.447 22 K N -0.046 120.328 120.400 -0.043 0.000 2.063 22 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 22 K C 2.423 178.991 176.600 -0.053 0.000 1.048 22 K CA 1.828 58.099 56.287 -0.027 0.000 0.928 22 K CB -0.413 32.109 32.500 0.036 0.000 0.713 22 K HN 0.375 nan 8.250 nan 0.000 0.442 23 S N 0.900 116.589 115.700 -0.018 0.000 2.356 23 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 23 S C 2.175 176.697 174.600 -0.130 0.000 1.032 23 S CA 1.326 59.555 58.200 0.048 0.000 1.005 23 S CB -0.259 63.050 63.200 0.181 0.000 0.867 23 S HN 0.467 nan 8.310 nan 0.000 0.449 24 A N 1.137 123.790 122.820 -0.278 0.000 1.933 24 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 24 A C 2.051 179.358 177.584 -0.461 0.000 1.175 24 A CA 1.144 52.899 52.037 -0.470 0.000 0.628 24 A CB -0.709 17.845 19.000 -0.742 0.000 0.814 24 A HN 0.478 nan 8.150 nan 0.000 0.444 25 I N -0.115 120.229 120.570 -0.377 0.000 2.163 25 I HA -0.276 3.893 4.170 -0.002 0.000 0.243 25 I C 2.487 178.481 176.117 -0.206 0.000 1.085 25 I CA 1.501 62.619 61.300 -0.304 0.000 1.347 25 I CB -0.307 37.578 38.000 -0.191 0.000 1.044 25 I HN 0.286 nan 8.210 nan 0.000 0.408 26 E N 0.679 120.801 120.200 -0.129 0.000 2.058 26 E HA -0.215 4.133 4.350 -0.002 0.000 0.194 26 E C 2.258 178.799 176.600 -0.099 0.000 0.997 26 E CA 1.527 57.889 56.400 -0.064 0.000 0.801 26 E CB -0.441 29.271 29.700 0.021 0.000 0.746 26 E HN 0.543 nan 8.360 nan 0.000 0.450 27 I N 1.118 121.577 120.570 -0.184 0.000 2.252 27 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 27 I C 2.432 178.454 176.117 -0.158 0.000 1.102 27 I CA 1.129 62.292 61.300 -0.228 0.000 1.385 27 I CB -0.322 37.404 38.000 -0.457 0.000 1.064 27 I HN -0.007 nan 8.210 nan 0.000 0.414 28 A N 0.564 123.275 122.820 -0.182 0.000 2.019 28 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 28 A C 2.388 179.934 177.584 -0.065 0.000 1.164 28 A CA 1.675 53.659 52.037 -0.087 0.000 0.644 28 A CB -0.653 18.142 19.000 -0.342 0.000 0.805 28 A HN 0.433 nan 8.150 nan 0.000 0.449 29 A N -0.856 121.912 122.820 -0.087 0.000 2.208 29 A HA 0.069 4.388 4.320 -0.002 0.000 0.209 29 A C 1.445 179.023 177.584 -0.010 0.000 1.161 29 A CA 1.294 53.305 52.037 -0.043 0.000 0.782 29 A CB -0.303 18.672 19.000 -0.042 0.000 0.816 29 A HN 0.583 nan 8.150 nan 0.000 0.477 30 N N -1.354 117.341 118.700 -0.008 0.000 2.257 30 N HA 0.241 4.980 4.740 -0.002 0.000 0.200 30 N C 0.279 175.810 175.510 0.034 0.000 1.163 30 N CA -0.306 52.755 53.050 0.019 0.000 0.891 30 N CB 0.411 38.916 38.487 0.031 0.000 1.067 30 N HN 0.486 nan 8.380 nan 0.000 0.497 31 I N 1.540 122.121 120.570 0.019 0.000 2.815 31 I HA -0.080 4.089 4.170 -0.002 0.000 0.291 31 I C 0.024 176.207 176.117 0.110 0.000 1.209 31 I CA 0.035 61.358 61.300 0.039 0.000 1.431 31 I CB 0.453 38.435 38.000 -0.029 0.000 1.351 31 I HN 0.151 nan 8.210 nan 0.000 0.585 32 N N 7.329 126.153 118.700 0.206 0.000 2.402 32 N HA 0.048 4.787 4.740 -0.002 0.000 0.252 32 N C 0.189 175.806 175.510 0.177 0.000 1.118 32 N CA -0.062 53.093 53.050 0.175 0.000 0.945 32 N CB 0.691 39.273 38.487 0.157 0.000 1.147 32 N HN 0.485 nan 8.380 nan 0.000 0.495 33 K N 2.378 122.840 120.400 0.103 0.000 2.551 33 K HA 0.007 4.326 4.320 -0.002 0.000 0.192 33 K C 0.545 177.167 176.600 0.037 0.000 1.027 33 K CA 0.340 56.676 56.287 0.082 0.000 1.059 33 K CB 0.615 33.153 32.500 0.063 0.000 0.831 33 K HN 0.611 nan 8.250 nan 0.000 0.508 34 E N 1.594 121.803 120.200 0.014 0.000 2.060 34 E HA -0.098 4.251 4.350 -0.002 0.000 0.189 34 E C 1.965 178.520 176.600 -0.075 0.000 0.974 34 E CA 0.852 57.238 56.400 -0.023 0.000 0.808 34 E CB 0.218 29.902 29.700 -0.026 0.000 0.768 34 E HN 0.196 nan 8.360 nan 0.000 0.453 35 K N -0.483 119.829 120.400 -0.147 0.000 2.211 35 K HA -0.001 4.318 4.320 -0.002 0.000 0.201 35 K C -0.336 176.018 176.600 -0.409 0.000 1.052 35 K CA 0.579 56.639 56.287 -0.379 0.000 0.973 35 K CB 0.360 32.453 32.500 -0.678 0.000 0.766 35 K HN -0.049 nan 8.250 nan 0.000 0.466 36 Y N 0.505 120.801 120.300 -0.007 0.000 2.446 36 Y HA 0.291 4.840 4.550 -0.002 0.000 0.345 36 Y C -0.846 175.036 175.900 -0.029 0.000 0.984 36 Y CA -1.222 56.868 58.100 -0.017 0.000 1.058 36 Y CB 1.828 40.277 38.460 -0.019 0.000 1.220 36 Y HN -0.073 nan 8.280 nan 0.000 0.455 37 E N 5.648 125.927 120.200 0.132 0.000 2.070 37 E HA 0.315 4.664 4.350 -0.002 0.000 0.261 37 E C -2.769 173.801 176.600 -0.051 0.000 0.926 37 E CA -2.356 54.065 56.400 0.036 0.000 0.760 37 E CB 0.941 30.656 29.700 0.025 0.000 1.133 37 E HN 0.271 nan 8.360 nan 0.000 0.420 38 P HA 0.139 nan 4.420 nan 0.000 0.280 38 P C -0.727 176.259 177.300 -0.522 0.000 1.244 38 P CA -0.217 62.644 63.100 -0.399 0.000 0.784 38 P CB 1.003 32.399 31.700 -0.506 0.000 0.913 39 L N 4.275 125.171 121.223 -0.544 0.000 2.345 39 L HA 0.345 4.684 4.340 -0.002 0.000 0.274 39 L C -0.333 176.275 176.870 -0.438 0.000 0.999 39 L CA -0.981 53.620 54.840 -0.397 0.000 0.849 39 L CB 0.745 42.689 42.059 -0.192 0.000 1.220 39 L HN 0.313 nan 8.230 nan 0.000 0.422 40 Y N 4.217 124.482 120.300 -0.058 0.000 2.486 40 Y HA 0.300 4.848 4.550 -0.002 0.000 0.348 40 Y C 0.445 176.347 175.900 0.004 0.000 1.000 40 Y CA -0.517 57.581 58.100 -0.003 0.000 1.253 40 Y CB 0.368 38.831 38.460 0.005 0.000 1.140 40 Y HN 0.292 nan 8.280 nan 0.000 0.526 41 I N 3.687 124.296 120.570 0.065 0.000 2.355 41 I HA 0.394 4.563 4.170 -0.002 0.000 0.288 41 I C 0.690 176.421 176.117 -0.642 0.000 0.999 41 I CA -0.503 60.703 61.300 -0.158 0.000 1.163 41 I CB 1.246 39.161 38.000 -0.141 0.000 1.316 41 I HN 0.672 nan 8.210 nan 0.000 0.454 42 G N 6.854 115.048 108.800 -1.011 0.000 2.389 42 G HA2 0.739 4.698 3.960 -0.002 0.000 0.317 42 G HA3 0.739 4.698 3.960 -0.002 0.000 0.317 42 G C -0.611 173.696 174.900 -0.989 0.000 1.137 42 G CA -0.489 43.376 45.100 -2.058 0.000 0.870 42 G HN 0.523 nan 8.290 nan 0.000 0.496 43 I N 1.502 121.551 120.570 -0.869 0.000 2.433 43 I HA 0.259 4.428 4.170 -0.002 0.000 0.292 43 I C 1.083 177.190 176.117 -0.015 0.000 1.001 43 I CA -0.811 60.222 61.300 -0.444 0.000 1.119 43 I CB 2.242 39.867 38.000 -0.626 0.000 1.289 43 I HN 0.660 nan 8.210 nan 0.000 0.438 44 T N 1.733 116.392 114.554 0.175 0.000 2.667 44 T HA 0.121 4.470 4.350 -0.002 0.000 0.305 44 T C 0.927 175.700 174.700 0.122 0.000 1.022 44 T CA -0.268 61.982 62.100 0.250 0.000 0.995 44 T CB 0.656 69.614 68.868 0.149 0.000 1.026 44 T HN 0.580 nan 8.240 nan 0.000 0.527 45 K N 0.357 120.717 120.400 -0.067 0.000 2.442 45 K HA -0.016 4.303 4.320 -0.002 0.000 0.198 45 K C 1.623 178.203 176.600 -0.034 0.000 1.042 45 K CA 1.097 57.294 56.287 -0.150 0.000 0.958 45 K CB -0.094 32.242 32.500 -0.273 0.000 0.766 45 K HN 0.729 nan 8.250 nan 0.000 0.474 46 S N -1.340 114.363 115.700 0.004 0.000 2.741 46 S HA 0.293 4.762 4.470 -0.002 0.000 0.247 46 S C 0.836 175.470 174.600 0.056 0.000 1.050 46 S CA -0.061 58.149 58.200 0.018 0.000 1.025 46 S CB 0.856 64.061 63.200 0.008 0.000 0.897 46 S HN 0.333 nan 8.310 nan 0.000 0.508 47 G N 0.405 109.252 108.800 0.078 0.000 2.141 47 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.242 47 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.242 47 G C -0.085 174.961 174.900 0.245 0.000 0.982 47 G CA -0.025 45.159 45.100 0.139 0.000 0.662 47 G HN 0.818 nan 8.290 nan 0.000 0.527 48 V N 0.277 120.313 119.914 0.204 0.000 2.439 48 V HA 0.658 4.777 4.120 -0.002 0.000 0.282 48 V C 0.144 176.417 176.094 0.299 0.000 1.039 48 V CA -0.776 61.686 62.300 0.270 0.000 0.913 48 V CB 1.034 32.962 31.823 0.175 0.000 0.983 48 V HN 0.264 nan 8.190 nan 0.000 0.460 49 W N 4.204 125.541 121.300 0.061 0.000 2.390 49 W HA 0.700 5.359 4.660 -0.002 0.000 0.312 49 W C 0.130 176.717 176.519 0.113 0.000 1.123 49 W CA -0.746 56.632 57.345 0.054 0.000 1.202 49 W CB 0.852 30.330 29.460 0.031 0.000 1.251 49 W HN 0.374 nan 8.180 nan 0.000 0.511 50 K N 2.705 123.258 120.400 0.255 0.000 2.525 50 K HA 0.424 4.743 4.320 -0.002 0.000 0.254 50 K C -1.018 175.705 176.600 0.205 0.000 0.934 50 K CA -1.073 55.383 56.287 0.283 0.000 0.802 50 K CB 2.553 35.267 32.500 0.356 0.000 1.295 50 K HN 0.445 nan 8.250 nan 0.000 0.433 51 M N 3.162 122.890 119.600 0.214 0.000 2.146 51 M HA 0.334 4.813 4.480 -0.002 0.000 0.357 51 M C -1.187 175.130 176.300 0.028 0.000 1.261 51 M CA 0.058 55.382 55.300 0.040 0.000 1.106 51 M CB 0.332 32.821 32.600 -0.185 0.000 1.612 51 M HN 0.723 nan 8.290 nan 0.000 0.470 52 c N 2.802 121.463 118.600 0.103 0.000 2.973 52 c HA 0.332 4.901 4.570 -0.002 0.000 0.329 52 c C 1.496 175.661 174.090 0.125 0.000 1.327 52 c CA -0.675 55.759 56.329 0.175 0.000 1.632 52 c CB 1.922 44.668 42.510 0.394 0.000 2.098 52 c HN 0.987 nan 8.230 nan 0.000 0.469 53 E N 1.007 121.282 120.200 0.124 0.000 2.106 53 E HA -0.099 4.249 4.350 -0.002 0.000 0.192 53 E C 0.205 176.869 176.600 0.106 0.000 0.984 53 E CA 1.280 57.744 56.400 0.106 0.000 0.806 53 E CB 0.156 29.907 29.700 0.084 0.000 0.750 53 E HN 0.727 nan 8.360 nan 0.000 0.458 54 K N -0.730 119.664 120.400 -0.010 0.000 2.639 54 K HA 0.382 4.701 4.320 -0.002 0.000 0.279 54 K C -3.171 173.178 176.600 -0.418 0.000 0.976 54 K CA -1.729 54.319 56.287 -0.398 0.000 0.861 54 K CB 1.374 33.693 32.500 -0.301 0.000 1.436 54 K HN -0.282 nan 8.250 nan 0.000 0.400 55 P HA 0.183 nan 4.420 nan 0.000 0.271 55 P C -0.640 176.400 177.300 -0.432 0.000 1.220 55 P CA -0.328 62.170 63.100 -1.003 0.000 0.768 55 P CB 0.321 31.131 31.700 -1.484 0.000 0.848 56 C N 0.083 119.321 119.300 -0.104 0.000 3.306 56 C HA 0.748 5.206 4.460 -0.002 0.000 0.335 56 C C 1.762 176.878 174.990 0.209 0.000 1.382 56 C CA -0.216 58.817 59.018 0.025 0.000 1.254 56 C CB 1.013 28.776 27.740 0.037 0.000 1.555 56 C HN 0.528 nan 8.230 nan 0.000 0.463 57 A N 0.070 122.977 122.820 0.144 0.000 1.917 57 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 57 A C 0.886 178.595 177.584 0.208 0.000 1.182 57 A CA 2.234 54.382 52.037 0.186 0.000 0.633 57 A CB -0.575 18.491 19.000 0.111 0.000 0.819 57 A HN 0.943 nan 8.150 nan 0.000 0.448 58 E N -0.215 120.062 120.200 0.127 0.000 2.916 58 E HA 0.175 4.524 4.350 -0.002 0.000 0.217 58 E C 0.623 177.220 176.600 -0.006 0.000 1.100 58 E CA -0.457 55.943 56.400 0.001 0.000 0.891 58 E CB 0.233 29.916 29.700 -0.028 0.000 1.311 58 E HN 0.760 nan 8.360 nan 0.000 0.421 59 W N 1.467 122.814 121.300 0.079 0.000 2.476 59 W HA 0.149 4.808 4.660 -0.002 0.000 0.281 59 W C -0.046 176.528 176.519 0.092 0.000 1.230 59 W CA -0.071 57.330 57.345 0.094 0.000 1.287 59 W CB -0.171 29.408 29.460 0.198 0.000 1.108 59 W HN 0.184 nan 8.180 nan 0.000 0.567 60 E N 2.363 121.911 120.200 -1.087 0.000 2.324 60 E HA 0.320 4.668 4.350 -0.002 0.000 0.271 60 E C 0.241 176.665 176.600 -0.294 0.000 1.028 60 E CA 0.295 56.233 56.400 -0.770 0.000 0.890 60 E CB 0.254 29.439 29.700 -0.859 0.000 1.004 60 E HN 0.311 nan 8.360 nan 0.000 0.431 61 N N 1.884 120.516 118.700 -0.113 0.000 2.610 61 N HA 0.075 4.814 4.740 -0.002 0.000 0.264 61 N C 0.233 175.746 175.510 0.005 0.000 1.348 61 N CA -0.682 52.349 53.050 -0.032 0.000 0.819 61 N CB 1.086 39.591 38.487 0.030 0.000 1.521 61 N HN 0.394 nan 8.380 nan 0.000 0.497 62 E N -0.190 120.016 120.200 0.010 0.000 2.533 62 E HA -0.033 4.316 4.350 -0.002 0.000 0.201 62 E C 0.476 177.110 176.600 0.055 0.000 1.097 62 E CA 0.782 57.196 56.400 0.023 0.000 0.887 62 E CB -0.301 29.405 29.700 0.010 0.000 0.855 62 E HN 0.575 nan 8.360 nan 0.000 0.540 63 N N -0.794 117.960 118.700 0.090 0.000 2.336 63 N HA -0.038 4.701 4.740 -0.002 0.000 0.177 63 N C -0.079 175.601 175.510 0.284 0.000 1.018 63 N CA 0.192 53.337 53.050 0.159 0.000 0.878 63 N CB -0.383 38.194 38.487 0.149 0.000 0.997 63 N HN 0.086 nan 8.380 nan 0.000 0.433 64 c N 3.608 122.356 118.600 0.246 0.000 2.409 64 c HA -0.110 4.459 4.570 -0.002 0.000 0.399 64 c C -0.207 174.141 174.090 0.429 0.000 1.505 64 c CA -0.372 56.146 56.329 0.315 0.000 1.435 64 c CB -2.272 40.375 42.510 0.228 0.000 2.462 64 c HN 0.197 nan 8.230 nan 0.000 0.619 65 Y N 2.839 123.229 120.300 0.150 0.000 2.359 65 Y HA 0.200 4.749 4.550 -0.002 0.000 0.334 65 Y C 0.953 176.947 175.900 0.157 0.000 1.058 65 Y CA -0.750 57.424 58.100 0.123 0.000 1.244 65 Y CB 0.169 38.691 38.460 0.103 0.000 1.187 65 Y HN 0.670 nan 8.280 nan 0.000 0.510 66 S N 2.849 118.716 115.700 0.277 0.000 2.670 66 S HA 0.432 4.901 4.470 -0.002 0.000 0.308 66 S C -0.189 174.638 174.600 0.379 0.000 1.232 66 S CA -0.003 58.373 58.200 0.295 0.000 1.126 66 S CB -0.810 62.541 63.200 0.251 0.000 0.897 66 S HN 0.821 nan 8.310 nan 0.000 0.508 67 A N 4.829 127.883 122.820 0.390 0.000 2.485 67 A HA 0.581 4.900 4.320 -0.002 0.000 0.285 67 A C -0.512 177.290 177.584 0.362 0.000 1.045 67 A CA -0.553 51.701 52.037 0.361 0.000 0.792 67 A CB 1.009 20.204 19.000 0.325 0.000 1.307 67 A HN 1.490 nan 8.150 nan 0.000 0.406 68 V N 0.688 120.703 119.914 0.169 0.000 2.815 68 V HA 0.830 4.949 4.120 -0.002 0.000 0.314 68 V C -0.127 175.951 176.094 -0.027 0.000 1.064 68 V CA -1.054 61.209 62.300 -0.063 0.000 0.952 68 V CB 1.674 33.201 31.823 -0.494 0.000 1.020 68 V HN 0.992 nan 8.190 nan 0.000 0.439 69 L N 3.105 124.299 121.223 -0.048 0.000 2.290 69 L HA 0.575 4.914 4.340 -0.002 0.000 0.284 69 L C 0.611 177.409 176.870 -0.119 0.000 1.078 69 L CA 0.355 55.221 54.840 0.042 0.000 0.815 69 L CB 1.429 43.644 42.059 0.260 0.000 1.162 69 L HN 1.068 nan 8.230 nan 0.000 0.435 70 S N 5.490 121.148 115.700 -0.070 0.000 2.617 70 S HA 0.549 5.018 4.470 -0.002 0.000 0.283 70 S C -1.750 172.813 174.600 -0.062 0.000 1.189 70 S CA -1.404 56.739 58.200 -0.094 0.000 1.036 70 S CB 1.332 64.498 63.200 -0.056 0.000 1.014 70 S HN 0.605 nan 8.310 nan 0.000 0.522 71 P HA 0.103 nan 4.420 nan 0.000 0.249 71 P C -0.189 177.096 177.300 -0.025 0.000 1.229 71 P CA 0.101 63.173 63.100 -0.046 0.000 0.788 71 P CB -0.125 31.538 31.700 -0.061 0.000 1.072 72 D N 1.152 121.539 120.400 -0.021 0.000 2.343 72 D HA 0.015 4.653 4.640 -0.002 0.000 0.255 72 D C 1.002 177.317 176.300 0.025 0.000 1.187 72 D CA 0.011 54.011 54.000 0.001 0.000 0.875 72 D CB 1.079 41.880 40.800 0.002 0.000 1.136 72 D HN -0.032 nan 8.370 nan 0.000 0.469 73 K N 3.256 123.678 120.400 0.035 0.000 2.147 73 K HA -0.181 4.138 4.320 -0.002 0.000 0.205 73 K C 1.734 178.401 176.600 0.111 0.000 1.049 73 K CA 0.922 57.249 56.287 0.067 0.000 0.936 73 K CB 0.214 32.753 32.500 0.064 0.000 0.722 73 K HN 0.308 nan 8.250 nan 0.000 0.446 74 K N 1.134 121.585 120.400 0.084 0.000 2.062 74 K HA 0.004 4.323 4.320 -0.002 0.000 0.205 74 K C 2.103 178.776 176.600 0.122 0.000 1.051 74 K CA 0.848 57.191 56.287 0.094 0.000 0.941 74 K CB 0.093 32.629 32.500 0.060 0.000 0.719 74 K HN 0.007 nan 8.250 nan 0.000 0.440 75 M N -0.774 118.887 119.600 0.101 0.000 2.202 75 M HA -0.159 4.320 4.480 -0.002 0.000 0.262 75 M C 0.463 176.873 176.300 0.183 0.000 1.063 75 M CA 1.520 56.888 55.300 0.112 0.000 1.097 75 M CB -0.695 31.945 32.600 0.067 0.000 1.382 75 M HN 0.339 nan 8.290 nan 0.000 0.413 76 H N 0.796 119.887 119.070 0.036 0.000 2.445 76 H HA -0.167 4.388 4.556 -0.002 0.000 0.322 76 H C 0.206 175.469 175.328 -0.109 0.000 1.053 76 H CA 0.404 56.449 56.048 -0.005 0.000 1.109 76 H CB -0.935 28.863 29.762 0.059 0.000 1.546 76 H HN 0.647 nan 8.280 nan 0.000 0.397 77 G N -1.112 107.690 108.800 0.004 0.000 2.564 77 G HA2 0.252 4.211 3.960 -0.002 0.000 0.139 77 G HA3 0.252 4.211 3.960 -0.002 0.000 0.139 77 G C -1.211 173.703 174.900 0.024 0.000 1.147 77 G CA -0.398 44.692 45.100 -0.017 0.000 1.031 77 G HN 0.284 nan 8.290 nan 0.000 0.482 78 L N 0.523 121.779 121.223 0.056 0.000 2.322 78 L HA 0.693 5.032 4.340 -0.002 0.000 0.269 78 L C -0.385 176.539 176.870 0.090 0.000 1.012 78 L CA -0.899 53.987 54.840 0.077 0.000 0.815 78 L CB 1.899 44.024 42.059 0.109 0.000 1.295 78 L HN 0.306 nan 8.230 nan 0.000 0.438 79 L N 2.770 124.045 121.223 0.086 0.000 2.264 79 L HA 0.439 4.778 4.340 -0.002 0.000 0.287 79 L C -0.804 176.239 176.870 0.288 0.000 1.039 79 L CA -0.555 54.366 54.840 0.134 0.000 0.829 79 L CB 1.498 43.560 42.059 0.004 0.000 1.211 79 L HN 0.288 nan 8.230 nan 0.000 0.427 80 V N 3.542 123.633 119.914 0.294 0.000 2.417 80 V HA 0.290 4.409 4.120 -0.002 0.000 0.291 80 V C 0.223 176.393 176.094 0.128 0.000 1.024 80 V CA -0.896 61.574 62.300 0.284 0.000 0.861 80 V CB 1.892 33.872 31.823 0.263 0.000 0.985 80 V HN 0.566 nan 8.190 nan 0.000 0.436 81 K N 6.255 126.627 120.400 -0.048 0.000 2.285 81 K HA 0.378 4.697 4.320 -0.002 0.000 0.286 81 K C -0.634 175.771 176.600 -0.324 0.000 1.072 81 K CA -0.436 55.562 56.287 -0.481 0.000 0.913 81 K CB 0.433 32.451 32.500 -0.803 0.000 1.067 81 K HN 0.799 nan 8.250 nan 0.000 0.479 82 K N 2.954 123.180 120.400 -0.290 0.000 2.513 82 K HA 0.214 4.533 4.320 -0.002 0.000 0.251 82 K C -0.597 175.836 176.600 -0.279 0.000 0.939 82 K CA -0.804 55.297 56.287 -0.310 0.000 0.793 82 K CB 0.967 33.308 32.500 -0.265 0.000 1.241 82 K HN 0.644 nan 8.250 nan 0.000 0.431 83 N N 2.406 120.870 118.700 -0.393 0.000 2.754 83 N HA -0.202 4.537 4.740 -0.002 0.000 0.248 83 N C -0.516 174.758 175.510 -0.393 0.000 1.093 83 N CA 1.233 54.014 53.050 -0.448 0.000 0.699 83 N CB -1.484 36.903 38.487 -0.166 0.000 1.016 83 N HN 0.984 nan 8.380 nan 0.000 0.552 84 H N -4.112 114.871 119.070 -0.145 0.000 3.366 84 H HA -0.185 4.370 4.556 -0.002 0.000 0.233 84 H C -0.449 174.780 175.328 -0.165 0.000 1.102 84 H CA 1.498 57.458 56.048 -0.147 0.000 1.184 84 H CB -1.139 28.573 29.762 -0.084 0.000 1.216 84 H HN 0.412 nan 8.280 nan 0.000 0.317 85 E N 0.313 120.445 120.200 -0.114 0.000 2.222 85 E HA 0.365 4.714 4.350 -0.002 0.000 0.267 85 E C -0.319 176.187 176.600 -0.156 0.000 0.884 85 E CA -0.935 55.418 56.400 -0.079 0.000 0.764 85 E CB 0.838 30.538 29.700 0.001 0.000 1.169 85 E HN 0.120 nan 8.360 nan 0.000 0.413 86 Y N 1.567 121.881 120.300 0.024 0.000 2.465 86 Y HA 0.110 4.659 4.550 -0.002 0.000 0.331 86 Y C 1.193 177.109 175.900 0.027 0.000 1.102 86 Y CA 0.206 58.321 58.100 0.024 0.000 1.358 86 Y CB 0.594 39.066 38.460 0.020 0.000 1.213 86 Y HN 0.360 nan 8.280 nan 0.000 0.525 87 E N 2.244 122.538 120.200 0.157 0.000 2.336 87 E HA 0.601 4.949 4.350 -0.002 0.000 0.267 87 E C -1.416 175.261 176.600 0.128 0.000 0.906 87 E CA -0.966 55.506 56.400 0.119 0.000 0.781 87 E CB 1.749 31.492 29.700 0.072 0.000 1.261 87 E HN 0.504 nan 8.360 nan 0.000 0.436 88 I N 2.126 122.757 120.570 0.102 0.000 2.379 88 I HA 0.162 4.331 4.170 -0.002 0.000 0.290 88 I C -0.400 175.783 176.117 0.109 0.000 1.063 88 I CA -0.173 61.188 61.300 0.102 0.000 1.351 88 I CB 0.163 38.216 38.000 0.088 0.000 1.410 88 I HN 0.438 nan 8.210 nan 0.000 0.505 89 N N 4.931 123.702 118.700 0.119 0.000 2.392 89 N HA 0.208 4.947 4.740 -0.002 0.000 0.283 89 N C -0.465 175.129 175.510 0.139 0.000 1.003 89 N CA -0.741 52.386 53.050 0.128 0.000 0.892 89 N CB 1.395 39.953 38.487 0.119 0.000 1.193 89 N HN 0.569 nan 8.380 nan 0.000 0.487 90 H N 2.497 121.610 119.070 0.072 0.000 2.707 90 H HA 0.238 4.793 4.556 -0.002 0.000 0.359 90 H C -0.997 174.393 175.328 0.103 0.000 1.113 90 H CA 0.284 56.385 56.048 0.089 0.000 1.422 90 H CB 0.855 30.644 29.762 0.045 0.000 1.443 90 H HN 0.142 nan 8.280 nan 0.000 0.591 91 V N 5.030 124.603 119.914 -0.568 0.000 2.876 91 V HA 0.066 4.185 4.120 -0.002 0.000 0.312 91 V C 0.382 176.267 176.094 -0.349 0.000 1.085 91 V CA -0.674 61.459 62.300 -0.278 0.000 0.945 91 V CB 2.185 33.919 31.823 -0.149 0.000 1.017 91 V HN 0.847 nan 8.190 nan 0.000 0.428 92 D N 1.165 121.545 120.400 -0.033 0.000 2.262 92 D HA 0.136 4.775 4.640 -0.002 0.000 0.212 92 D C 0.177 176.528 176.300 0.085 0.000 0.964 92 D CA 1.257 55.333 54.000 0.126 0.000 0.875 92 D CB 1.639 42.538 40.800 0.165 0.000 0.996 92 D HN 0.277 nan 8.370 nan 0.000 0.497 93 V N -0.475 119.431 119.914 -0.013 0.000 3.120 93 V HA 0.659 4.778 4.120 -0.002 0.000 0.303 93 V C -1.966 174.053 176.094 -0.124 0.000 1.238 93 V CA -0.773 61.488 62.300 -0.065 0.000 1.008 93 V CB 2.136 33.941 31.823 -0.030 0.000 1.064 93 V HN 0.054 nan 8.190 nan 0.000 0.434 94 A N 5.280 127.974 122.820 -0.209 0.000 2.343 94 A HA 0.891 5.210 4.320 -0.002 0.000 0.316 94 A C -1.486 176.016 177.584 -0.137 0.000 1.104 94 A CA -0.418 51.442 52.037 -0.295 0.000 0.768 94 A CB 1.396 19.889 19.000 -0.846 0.000 1.213 94 A HN 1.311 nan 8.150 nan 0.000 0.456 95 F N 3.120 122.944 119.950 -0.211 0.000 2.513 95 F HA 0.522 5.048 4.527 -0.002 0.000 0.358 95 F C 0.072 175.841 175.800 -0.052 0.000 1.118 95 F CA -1.243 56.679 58.000 -0.130 0.000 1.037 95 F CB 1.461 40.347 39.000 -0.190 0.000 1.276 95 F HN 0.449 nan 8.300 nan 0.000 0.446 96 S N 4.274 120.293 115.700 0.531 0.000 2.474 96 S HA 0.625 5.094 4.470 -0.002 0.000 0.276 96 S C 0.646 175.327 174.600 0.136 0.000 1.227 96 S CA 0.156 58.523 58.200 0.278 0.000 1.050 96 S CB 0.755 64.131 63.200 0.294 0.000 0.939 96 S HN 0.816 nan 8.310 nan 0.000 0.490 97 A N 5.760 128.487 122.820 -0.155 0.000 2.460 97 A HA 0.402 4.721 4.320 -0.002 0.000 0.258 97 A C 0.409 177.751 177.584 -0.404 0.000 1.300 97 A CA -0.409 51.460 52.037 -0.281 0.000 0.913 97 A CB -0.257 18.469 19.000 -0.457 0.000 1.031 97 A HN 0.783 nan 8.150 nan 0.000 0.512 98 L N 1.099 122.156 121.223 -0.277 0.000 2.439 98 L HA 0.252 4.591 4.340 -0.002 0.000 0.269 98 L C 0.154 176.870 176.870 -0.256 0.000 1.179 98 L CA -0.129 54.542 54.840 -0.281 0.000 0.828 98 L CB 0.280 42.228 42.059 -0.186 0.000 1.106 98 L HN 0.322 nan 8.230 nan 0.000 0.467 99 H N 1.060 120.106 119.070 -0.041 0.000 2.524 99 H HA 0.523 5.078 4.556 -0.002 0.000 0.353 99 H C 0.506 175.819 175.328 -0.025 0.000 1.136 99 H CA 0.174 56.209 56.048 -0.022 0.000 1.193 99 H CB 1.779 31.526 29.762 -0.025 0.000 1.558 99 H HN 0.772 nan 8.280 nan 0.000 0.515 100 G N 2.160 111.028 108.800 0.114 0.000 2.539 100 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.256 100 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.256 100 G C -0.402 174.508 174.900 0.016 0.000 1.233 100 G CA -0.286 44.843 45.100 0.049 0.000 0.936 100 G HN 0.618 nan 8.290 nan 0.000 0.571 101 K N 1.016 121.420 120.400 0.007 0.000 2.476 101 K HA 0.209 4.528 4.320 -0.002 0.000 0.273 101 K C 1.526 178.115 176.600 -0.018 0.000 1.056 101 K CA 2.018 58.303 56.287 -0.005 0.000 1.150 101 K CB 0.035 32.535 32.500 -0.000 0.000 0.838 101 K HN 2.126 nan 8.250 nan 0.000 0.486 102 S N 0.027 115.708 115.700 -0.031 0.000 2.105 102 S HA -0.214 4.254 4.470 -0.002 0.000 0.242 102 S C 1.337 175.888 174.600 -0.082 0.000 1.128 102 S CA 1.221 59.390 58.200 -0.051 0.000 1.482 102 S CB -1.766 61.411 63.200 -0.038 0.000 1.865 102 S HN 0.770 nan 8.310 nan 0.000 0.577 103 G N 0.765 109.527 108.800 -0.064 0.000 2.641 103 G HA2 0.403 4.362 3.960 -0.002 0.000 0.207 103 G HA3 0.403 4.362 3.960 -0.002 0.000 0.207 103 G C 0.912 175.785 174.900 -0.046 0.000 1.137 103 G CA 0.563 45.618 45.100 -0.075 0.000 0.824 103 G HN 0.624 nan 8.290 nan 0.000 0.547 104 E N 0.685 120.878 120.200 -0.012 0.000 2.501 104 E HA 0.079 4.428 4.350 -0.002 0.000 0.200 104 E C 0.289 176.874 176.600 -0.024 0.000 1.016 104 E CA 0.117 56.516 56.400 -0.000 0.000 0.921 104 E CB 0.580 30.298 29.700 0.029 0.000 1.034 104 E HN 0.510 nan 8.360 nan 0.000 0.468 105 D N -1.109 119.266 120.400 -0.042 0.000 2.440 105 D HA 0.118 4.757 4.640 -0.002 0.000 0.216 105 D C 1.226 177.491 176.300 -0.058 0.000 1.150 105 D CA 0.246 54.220 54.000 -0.043 0.000 0.832 105 D CB 0.489 41.269 40.800 -0.035 0.000 0.992 105 D HN 0.109 nan 8.370 nan 0.000 0.502 106 G N 0.043 108.795 108.800 -0.080 0.000 2.176 106 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.253 106 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.253 106 G C 1.140 175.957 174.900 -0.138 0.000 0.979 106 G CA 0.636 45.675 45.100 -0.101 0.000 0.641 106 G HN 0.436 nan 8.290 nan 0.000 0.530 107 S N -0.403 115.217 115.700 -0.132 0.000 2.343 107 S HA -0.065 4.404 4.470 -0.002 0.000 0.219 107 S C 2.312 176.778 174.600 -0.223 0.000 1.033 107 S CA 1.959 60.076 58.200 -0.139 0.000 1.014 107 S CB -0.233 62.908 63.200 -0.098 0.000 0.915 107 S HN 0.847 nan 8.310 nan 0.000 0.435 108 I N 1.889 122.278 120.570 -0.302 0.000 2.163 108 I HA -0.148 4.021 4.170 -0.002 0.000 0.243 108 I C 2.253 177.832 176.117 -0.897 0.000 1.085 108 I CA 1.736 62.698 61.300 -0.563 0.000 1.347 108 I CB -0.879 36.791 38.000 -0.550 0.000 1.044 108 I HN 0.327 nan 8.210 nan 0.000 0.408 109 Q N 0.335 119.742 119.800 -0.654 0.000 2.181 109 Q HA -0.105 4.233 4.340 -0.002 0.000 0.205 109 Q C 2.269 178.020 176.000 -0.415 0.000 0.980 109 Q CA 1.714 57.145 55.803 -0.620 0.000 0.862 109 Q CB -1.041 27.514 28.738 -0.305 0.000 0.905 109 Q HN 0.628 nan 8.270 nan 0.000 0.429 110 G N 0.499 109.131 108.800 -0.279 0.000 2.446 110 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 110 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 110 G C 1.322 176.131 174.900 -0.152 0.000 1.168 110 G CA 0.645 45.646 45.100 -0.165 0.000 0.771 110 G HN 0.337 nan 8.290 nan 0.000 0.551 111 L N -0.724 120.372 121.223 -0.211 0.000 2.056 111 L HA 0.024 4.363 4.340 -0.002 0.000 0.207 111 L C 2.730 179.576 176.870 -0.040 0.000 1.078 111 L CA 1.128 55.888 54.840 -0.133 0.000 0.749 111 L CB -0.273 41.700 42.059 -0.143 0.000 0.901 111 L HN 0.150 nan 8.230 nan 0.000 0.433 112 F N 0.787 120.592 119.950 -0.241 0.000 2.095 112 F HA -0.223 4.302 4.527 -0.002 0.000 0.298 112 F C 2.714 178.431 175.800 -0.137 0.000 1.104 112 F CA 0.963 58.783 58.000 -0.299 0.000 1.232 112 F CB -1.100 37.395 39.000 -0.841 0.000 0.987 112 F HN 0.151 nan 8.300 nan 0.000 0.475 113 E N 0.397 120.625 120.200 0.045 0.000 2.085 113 E HA -0.201 4.147 4.350 -0.002 0.000 0.194 113 E C 2.492 179.141 176.600 0.082 0.000 0.994 113 E CA 1.087 57.569 56.400 0.135 0.000 0.801 113 E CB -0.741 29.015 29.700 0.092 0.000 0.743 113 E HN 0.402 nan 8.360 nan 0.000 0.453 114 L N 1.237 122.479 121.223 0.031 0.000 2.093 114 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 114 L C 2.685 179.565 176.870 0.017 0.000 1.085 114 L CA 1.414 56.262 54.840 0.013 0.000 0.755 114 L CB -0.492 41.558 42.059 -0.016 0.000 0.904 114 L HN 0.131 nan 8.230 nan 0.000 0.435 115 S N -0.423 115.289 115.700 0.020 0.000 2.447 115 S HA -0.037 4.432 4.470 -0.002 0.000 0.233 115 S C 1.779 176.356 174.600 -0.039 0.000 1.006 115 S CA 0.663 58.857 58.200 -0.009 0.000 0.957 115 S CB -0.269 62.920 63.200 -0.018 0.000 0.773 115 S HN 0.562 nan 8.310 nan 0.000 0.507 116 G N 0.935 109.740 108.800 0.008 0.000 2.189 116 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.267 116 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.267 116 G C 0.060 174.889 174.900 -0.118 0.000 0.975 116 G CA 0.442 45.543 45.100 0.001 0.000 0.644 116 G HN 0.637 nan 8.290 nan 0.000 0.537 117 I N 2.462 122.896 120.570 -0.226 0.000 2.556 117 I HA 0.266 4.435 4.170 -0.002 0.000 0.284 117 I C -1.560 174.515 176.117 -0.070 0.000 1.114 117 I CA -1.925 59.162 61.300 -0.356 0.000 1.418 117 I CB 0.717 38.472 38.000 -0.407 0.000 1.394 117 I HN -0.109 nan 8.210 nan 0.000 0.552 118 P HA 0.108 nan 4.420 nan 0.000 0.268 118 P C -1.043 176.181 177.300 -0.127 0.000 1.205 118 P CA 0.149 63.174 63.100 -0.126 0.000 0.771 118 P CB 0.253 31.895 31.700 -0.096 0.000 0.858 119 F N 0.109 119.922 119.950 -0.228 0.000 2.613 119 F HA 0.627 5.153 4.527 -0.001 0.000 0.310 119 F C -1.079 174.612 175.800 -0.183 0.000 1.085 119 F CA -1.654 56.153 58.000 -0.322 0.000 0.945 119 F CB 0.510 39.187 39.000 -0.539 0.000 1.298 119 F HN -0.047 nan 8.300 nan 0.000 0.455 120 V N 2.735 122.637 119.914 -0.020 0.000 2.775 120 V HA 0.659 4.778 4.120 -0.002 0.000 0.299 120 V C 0.787 176.916 176.094 0.058 0.000 1.062 120 V CA 0.933 63.137 62.300 -0.160 0.000 1.063 120 V CB 0.373 31.863 31.823 -0.554 0.000 0.994 120 V HN 1.512 nan 8.190 nan 0.000 0.483 121 G N 3.537 112.334 108.800 -0.005 0.000 2.587 121 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.212 121 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.212 121 G C -0.155 174.829 174.900 0.140 0.000 1.327 121 G CA -0.428 44.724 45.100 0.086 0.000 0.898 121 G HN 0.926 nan 8.290 nan 0.000 0.551 122 C N 1.664 121.045 119.300 0.135 0.000 2.595 122 C HA 0.587 5.046 4.460 -0.002 0.000 0.384 122 C C 1.092 176.206 174.990 0.208 0.000 1.289 122 C CA 0.441 59.516 59.018 0.095 0.000 2.372 122 C CB 0.295 28.044 27.740 0.015 0.000 2.593 122 C HN 0.987 nan 8.230 nan 0.000 0.639 123 D N 0.828 121.316 120.400 0.146 0.000 2.425 123 D HA 0.171 4.809 4.640 -0.002 0.000 0.274 123 D C 0.928 177.282 176.300 0.089 0.000 1.242 123 D CA -0.458 53.660 54.000 0.197 0.000 1.060 123 D CB 0.255 41.136 40.800 0.135 0.000 1.112 123 D HN 0.448 nan 8.370 nan 0.000 0.561 124 I N -0.538 120.065 120.570 0.055 0.000 2.193 124 I HA -0.244 3.925 4.170 -0.002 0.000 0.240 124 I C 2.571 178.681 176.117 -0.012 0.000 1.084 124 I CA 1.435 62.733 61.300 -0.004 0.000 1.365 124 I CB -0.569 37.422 38.000 -0.015 0.000 1.064 124 I HN 0.510 nan 8.210 nan 0.000 0.410 125 Q N 1.237 121.034 119.800 -0.005 0.000 2.124 125 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 125 Q C 2.110 178.093 176.000 -0.027 0.000 0.977 125 Q CA 2.158 57.952 55.803 -0.015 0.000 0.850 125 Q CB -0.468 28.264 28.738 -0.011 0.000 0.901 125 Q HN 0.537 nan 8.270 nan 0.000 0.429 126 S N 0.142 115.824 115.700 -0.031 0.000 2.414 126 S HA -0.006 4.462 4.470 -0.002 0.000 0.227 126 S C 2.043 176.612 174.600 -0.050 0.000 1.022 126 S CA 0.806 58.973 58.200 -0.054 0.000 0.958 126 S CB -0.145 63.004 63.200 -0.085 0.000 0.797 126 S HN 0.355 nan 8.310 nan 0.000 0.493 127 S N 2.462 118.142 115.700 -0.032 0.000 2.355 127 S HA 0.114 4.583 4.470 -0.002 0.000 0.222 127 S C 2.368 176.944 174.600 -0.040 0.000 1.031 127 S CA 1.071 59.253 58.200 -0.030 0.000 0.993 127 S CB -0.822 62.364 63.200 -0.023 0.000 0.859 127 S HN 0.768 nan 8.310 nan 0.000 0.453 128 A N 2.236 125.033 122.820 -0.039 0.000 1.933 128 A HA -0.070 4.248 4.320 -0.002 0.000 0.218 128 A C 2.117 179.671 177.584 -0.050 0.000 1.175 128 A CA 1.504 53.516 52.037 -0.041 0.000 0.628 128 A CB -0.856 18.124 19.000 -0.034 0.000 0.814 128 A HN 0.645 nan 8.150 nan 0.000 0.444 129 I N -2.655 117.884 120.570 -0.052 0.000 2.353 129 I HA -0.162 4.006 4.170 -0.002 0.000 0.248 129 I C 2.108 178.171 176.117 -0.090 0.000 1.119 129 I CA 1.387 62.649 61.300 -0.064 0.000 1.417 129 I CB -1.271 36.698 38.000 -0.052 0.000 1.078 129 I HN 0.242 nan 8.210 nan 0.000 0.421 130 C N 0.829 120.080 119.300 -0.081 0.000 2.448 130 C HA 0.021 4.479 4.460 -0.002 0.000 0.280 130 C C 2.765 177.697 174.990 -0.096 0.000 1.398 130 C CA 0.620 59.584 59.018 -0.091 0.000 1.774 130 C CB -0.657 27.044 27.740 -0.065 0.000 1.888 130 C HN 0.608 nan 8.230 nan 0.000 0.519 131 M N 0.956 120.509 119.600 -0.078 0.000 2.160 131 M HA 0.074 4.553 4.480 -0.002 0.000 0.264 131 M C 0.616 176.864 176.300 -0.088 0.000 1.073 131 M CA 1.493 56.754 55.300 -0.067 0.000 1.142 131 M CB -0.243 32.330 32.600 -0.044 0.000 1.358 131 M HN 0.102 nan 8.290 nan 0.000 0.422 132 D N 0.652 120.993 120.400 -0.100 0.000 2.393 132 D HA 0.080 4.719 4.640 -0.002 0.000 0.232 132 D C 0.556 176.721 176.300 -0.224 0.000 1.192 132 D CA 0.207 54.137 54.000 -0.117 0.000 0.882 132 D CB 0.582 41.336 40.800 -0.077 0.000 1.038 132 D HN 0.258 nan 8.370 nan 0.000 0.499 133 K N 1.271 121.497 120.400 -0.290 0.000 2.089 133 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 133 K C 1.979 178.040 176.600 -0.898 0.000 1.048 133 K CA 1.842 57.779 56.287 -0.583 0.000 0.926 133 K CB -0.047 32.151 32.500 -0.503 0.000 0.714 133 K HN 0.464 nan 8.250 nan 0.000 0.448 134 S N 1.160 116.522 115.700 -0.562 0.000 2.402 134 S HA -0.126 4.343 4.470 -0.002 0.000 0.229 134 S C 1.965 176.428 174.600 -0.228 0.000 1.021 134 S CA 0.812 58.725 58.200 -0.478 0.000 0.974 134 S CB -0.328 62.808 63.200 -0.106 0.000 0.800 134 S HN 0.159 nan 8.310 nan 0.000 0.484 135 L N 2.668 123.784 121.223 -0.178 0.000 2.046 135 L HA -0.017 4.322 4.340 -0.002 0.000 0.208 135 L C 2.433 179.227 176.870 -0.128 0.000 1.077 135 L CA 2.194 56.976 54.840 -0.097 0.000 0.747 135 L CB -1.600 40.415 42.059 -0.072 0.000 0.896 135 L HN 0.383 nan 8.230 nan 0.000 0.432 136 T N -1.375 113.031 114.554 -0.247 0.000 2.788 136 T HA -0.200 4.148 4.350 -0.002 0.000 0.268 136 T C 1.712 176.347 174.700 -0.108 0.000 1.044 136 T CA 1.669 63.644 62.100 -0.208 0.000 1.139 136 T CB -0.490 68.191 68.868 -0.313 0.000 0.867 136 T HN 0.264 nan 8.240 nan 0.000 0.454 137 Y N 0.850 121.078 120.300 -0.120 0.000 2.314 137 Y HA 0.180 4.728 4.550 -0.002 0.000 0.293 137 Y C 2.185 178.105 175.900 0.032 0.000 1.129 137 Y CA -0.696 57.359 58.100 -0.075 0.000 1.201 137 Y CB -0.877 37.450 38.460 -0.223 0.000 0.999 137 Y HN 0.224 nan 8.280 nan 0.000 0.541 138 I N -1.164 119.514 120.570 0.180 0.000 2.252 138 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 138 I C 2.014 178.186 176.117 0.093 0.000 1.102 138 I CA 0.940 62.334 61.300 0.156 0.000 1.385 138 I CB -0.341 37.741 38.000 0.136 0.000 1.064 138 I HN -0.016 nan 8.210 nan 0.000 0.414 139 V N 0.660 120.607 119.914 0.056 0.000 2.488 139 V HA -0.144 3.975 4.120 -0.002 0.000 0.246 139 V C 2.590 178.711 176.094 0.045 0.000 1.046 139 V CA 1.612 63.934 62.300 0.036 0.000 1.053 139 V CB -0.791 31.036 31.823 0.007 0.000 0.679 139 V HN 0.440 nan 8.190 nan 0.000 0.458 140 A N 0.864 123.722 122.820 0.063 0.000 1.898 140 A HA -0.227 4.092 4.320 -0.002 0.000 0.216 140 A C 2.235 179.861 177.584 0.069 0.000 1.181 140 A CA 2.125 54.203 52.037 0.068 0.000 0.620 140 A CB -0.431 18.625 19.000 0.092 0.000 0.819 140 A HN 0.548 nan 8.150 nan 0.000 0.442 141 K N 0.758 121.211 120.400 0.088 0.000 2.032 141 K HA -0.222 4.096 4.320 -0.002 0.000 0.209 141 K C 1.746 178.377 176.600 0.052 0.000 1.048 141 K CA 2.192 58.522 56.287 0.072 0.000 0.927 141 K CB -0.537 32.020 32.500 0.096 0.000 0.712 141 K HN 0.478 nan 8.250 nan 0.000 0.441 142 N N -0.291 118.439 118.700 0.051 0.000 2.205 142 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 142 N C 1.151 176.679 175.510 0.030 0.000 1.015 142 N CA 1.363 54.434 53.050 0.036 0.000 0.862 142 N CB -0.219 38.288 38.487 0.033 0.000 0.986 142 N HN 0.358 nan 8.380 nan 0.000 0.429 143 A N -1.127 121.713 122.820 0.033 0.000 2.278 143 A HA 0.437 4.756 4.320 -0.002 0.000 0.212 143 A C 1.394 178.995 177.584 0.028 0.000 1.213 143 A CA 0.442 52.496 52.037 0.028 0.000 0.840 143 A CB -0.728 18.289 19.000 0.029 0.000 0.866 143 A HN 0.522 nan 8.150 nan 0.000 0.489 144 G N -0.985 107.833 108.800 0.030 0.000 2.157 144 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.239 144 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.239 144 G C -0.068 174.849 174.900 0.029 0.000 0.982 144 G CA 0.094 45.209 45.100 0.026 0.000 0.650 144 G HN 0.312 nan 8.290 nan 0.000 0.527 145 I N 1.581 122.173 120.570 0.038 0.000 2.396 145 I HA 0.651 4.819 4.170 -0.002 0.000 0.292 145 I C 1.104 177.247 176.117 0.043 0.000 0.999 145 I CA -0.793 60.533 61.300 0.043 0.000 1.310 145 I CB 0.804 38.837 38.000 0.055 0.000 1.404 145 I HN 0.334 nan 8.210 nan 0.000 0.496 146 A N 5.393 128.234 122.820 0.035 0.000 2.366 146 A HA 0.655 4.974 4.320 -0.002 0.000 0.249 146 A C 0.439 178.037 177.584 0.025 0.000 1.084 146 A CA -0.023 52.028 52.037 0.023 0.000 0.794 146 A CB 0.315 19.324 19.000 0.015 0.000 1.034 146 A HN 0.884 nan 8.150 nan 0.000 0.491 147 T N -1.383 113.160 114.554 -0.019 0.000 2.816 147 T HA 0.736 5.085 4.350 -0.002 0.000 0.299 147 T C -3.259 171.332 174.700 -0.182 0.000 1.230 147 T CA -1.503 60.541 62.100 -0.093 0.000 1.007 147 T CB 1.203 70.019 68.868 -0.088 0.000 1.289 147 T HN 0.409 nan 8.240 nan 0.000 0.508 148 P HA 0.537 nan 4.420 nan 0.000 0.278 148 P C -0.553 176.638 177.300 -0.182 0.000 1.238 148 P CA -0.479 62.462 63.100 -0.265 0.000 0.794 148 P CB 0.211 31.722 31.700 -0.316 0.000 0.955 149 A N 2.655 125.390 122.820 -0.142 0.000 2.462 149 A HA 0.544 4.862 4.320 -0.002 0.000 0.243 149 A C -0.208 177.234 177.584 -0.236 0.000 1.076 149 A CA 0.224 52.111 52.037 -0.250 0.000 0.773 149 A CB -0.820 18.011 19.000 -0.282 0.000 1.010 149 A HN 0.563 nan 8.150 nan 0.000 0.493 150 F N -1.047 118.519 119.950 -0.640 0.000 2.711 150 F HA 0.837 5.362 4.527 -0.002 0.000 0.313 150 F C -1.571 173.835 175.800 -0.657 0.000 1.141 150 F CA -1.898 55.826 58.000 -0.459 0.000 0.941 150 F CB 1.173 40.119 39.000 -0.090 0.000 1.349 150 F HN 0.546 nan 8.300 nan 0.000 0.464 151 W N 1.986 123.379 121.300 0.155 0.000 2.781 151 W HA 0.612 5.271 4.660 -0.002 0.000 0.333 151 W C -1.481 175.184 176.519 0.243 0.000 1.047 151 W CA -1.215 56.193 57.345 0.104 0.000 1.236 151 W CB 2.191 31.741 29.460 0.150 0.000 1.394 151 W HN 0.359 nan 8.180 nan 0.000 0.466 152 V N 5.540 125.690 119.914 0.393 0.000 2.488 152 V HA 0.238 4.357 4.120 -0.002 0.000 0.277 152 V C 0.221 176.472 176.094 0.263 0.000 1.046 152 V CA -0.165 62.331 62.300 0.326 0.000 0.986 152 V CB 1.020 33.003 31.823 0.267 0.000 0.989 152 V HN 0.216 nan 8.190 nan 0.000 0.475 153 I N 4.964 125.662 120.570 0.214 0.000 2.411 153 I HA 0.414 4.583 4.170 -0.002 0.000 0.284 153 I C -0.054 176.140 176.117 0.128 0.000 1.012 153 I CA -0.426 60.977 61.300 0.172 0.000 1.119 153 I CB 1.436 39.530 38.000 0.158 0.000 1.261 153 I HN 0.618 nan 8.210 nan 0.000 0.448 154 N N 4.305 123.070 118.700 0.109 0.000 2.447 154 N HA 0.281 5.020 4.740 -0.002 0.000 0.271 154 N C 1.118 176.668 175.510 0.068 0.000 1.226 154 N CA -0.683 52.417 53.050 0.083 0.000 0.980 154 N CB 1.476 40.007 38.487 0.073 0.000 1.206 154 N HN 0.383 nan 8.380 nan 0.000 0.558 155 K N -0.016 120.416 120.400 0.052 0.000 2.107 155 K HA -0.197 4.122 4.320 -0.002 0.000 0.211 155 K C -0.093 176.529 176.600 0.036 0.000 1.049 155 K CA 1.663 57.973 56.287 0.039 0.000 0.927 155 K CB 0.032 32.549 32.500 0.028 0.000 0.714 155 K HN 0.540 nan 8.250 nan 0.000 0.452 156 D N 0.572 120.995 120.400 0.038 0.000 2.340 156 D HA 0.009 4.647 4.640 -0.002 0.000 0.217 156 D C -0.438 175.887 176.300 0.041 0.000 1.081 156 D CA 0.151 54.172 54.000 0.034 0.000 0.842 156 D CB 0.163 40.980 40.800 0.028 0.000 0.934 156 D HN 0.192 nan 8.370 nan 0.000 0.511 157 D N 1.270 121.703 120.400 0.054 0.000 2.372 157 D HA 0.158 4.797 4.640 -0.002 0.000 0.243 157 D C 0.518 176.854 176.300 0.061 0.000 1.121 157 D CA 0.213 54.250 54.000 0.062 0.000 0.898 157 D CB 0.966 41.817 40.800 0.085 0.000 1.202 157 D HN -0.017 nan 8.370 nan 0.000 0.428 158 R N 1.939 122.473 120.500 0.057 0.000 2.547 158 R HA 0.310 4.649 4.340 -0.002 0.000 0.280 158 R C -2.205 174.130 176.300 0.059 0.000 1.630 158 R CA -1.345 54.788 56.100 0.055 0.000 1.470 158 R CB 1.042 31.366 30.300 0.040 0.000 1.178 158 R HN 0.211 nan 8.270 nan 0.000 0.591 159 P HA 0.081 nan 4.420 nan 0.000 0.275 159 P C -0.099 177.239 177.300 0.063 0.000 1.227 159 P CA -0.411 62.743 63.100 0.089 0.000 0.781 159 P CB 0.982 32.808 31.700 0.209 0.000 0.906 160 V N 2.655 122.559 119.914 -0.017 0.000 2.470 160 V HA 0.131 4.250 4.120 -0.002 0.000 0.276 160 V C 1.743 177.820 176.094 -0.027 0.000 1.040 160 V CA 0.477 62.761 62.300 -0.027 0.000 1.008 160 V CB 0.318 32.095 31.823 -0.076 0.000 0.990 160 V HN 0.798 nan 8.190 nan 0.000 0.477 161 A N 5.131 128.006 122.820 0.091 0.000 1.940 161 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 161 A C 2.309 180.015 177.584 0.204 0.000 1.176 161 A CA 1.886 54.065 52.037 0.236 0.000 0.631 161 A CB -0.460 18.666 19.000 0.209 0.000 0.814 161 A HN 1.123 nan 8.150 nan 0.000 0.446 162 A N -0.772 122.079 122.820 0.053 0.000 2.070 162 A HA -0.069 4.250 4.320 -0.002 0.000 0.220 162 A C 2.192 179.741 177.584 -0.059 0.000 1.159 162 A CA 2.138 54.195 52.037 0.034 0.000 0.656 162 A CB -1.254 17.740 19.000 -0.010 0.000 0.800 162 A HN 0.473 nan 8.150 nan 0.000 0.453 163 T N 0.136 114.530 114.554 -0.267 0.000 2.699 163 T HA -0.098 4.251 4.350 -0.002 0.000 0.268 163 T C 0.489 174.861 174.700 -0.546 0.000 1.036 163 T CA 1.072 62.866 62.100 -0.510 0.000 1.147 163 T CB -0.503 67.827 68.868 -0.898 0.000 0.862 163 T HN 0.347 nan 8.240 nan 0.000 0.446 164 F N 1.464 121.287 119.950 -0.212 0.000 2.403 164 F HA 0.338 4.864 4.527 -0.002 0.000 0.320 164 F C 1.090 176.761 175.800 -0.215 0.000 1.176 164 F CA -0.835 56.930 58.000 -0.391 0.000 1.206 164 F CB 0.061 38.630 39.000 -0.718 0.000 1.235 164 F HN -0.271 nan 8.300 nan 0.000 0.565 165 T N 1.752 116.290 114.554 -0.026 0.000 2.744 165 T HA 0.328 4.677 4.350 -0.002 0.000 0.291 165 T C -0.802 173.839 174.700 -0.098 0.000 0.957 165 T CA -0.252 61.870 62.100 0.036 0.000 1.002 165 T CB -0.159 68.745 68.868 0.061 0.000 0.919 165 T HN 0.171 nan 8.240 nan 0.000 0.468 166 Y N 3.708 124.042 120.300 0.057 0.000 2.307 166 Y HA 0.437 4.986 4.550 -0.002 0.000 0.324 166 Y C -1.455 174.461 175.900 0.028 0.000 1.238 166 Y CA -2.137 55.980 58.100 0.029 0.000 1.280 166 Y CB 0.234 38.700 38.460 0.010 0.000 1.248 166 Y HN 0.482 nan 8.280 nan 0.000 0.508 167 P HA 0.461 nan 4.420 nan 0.000 0.278 167 P C -1.282 175.987 177.300 -0.052 0.000 1.266 167 P CA -0.484 62.663 63.100 0.077 0.000 0.807 167 P CB 1.597 33.296 31.700 -0.001 0.000 1.094 168 V N 0.296 120.120 119.914 -0.150 0.000 3.007 168 V HA 0.476 4.595 4.120 -0.002 0.000 0.311 168 V C -1.239 174.726 176.094 -0.215 0.000 1.120 168 V CA -0.589 61.616 62.300 -0.158 0.000 0.980 168 V CB 1.945 33.505 31.823 -0.437 0.000 1.033 168 V HN 0.323 nan 8.190 nan 0.000 0.429 169 F N 3.051 123.006 119.950 0.008 0.000 2.444 169 F HA 0.667 5.193 4.527 -0.002 0.000 0.342 169 F C 0.103 175.933 175.800 0.050 0.000 1.121 169 F CA -0.656 57.377 58.000 0.054 0.000 0.997 169 F CB 1.890 40.940 39.000 0.084 0.000 1.130 169 F HN 0.111 nan 8.300 nan 0.000 0.454 170 V N 4.244 124.260 119.914 0.169 0.000 2.547 170 V HA 0.679 4.798 4.120 -0.002 0.000 0.299 170 V C -0.493 175.700 176.094 0.166 0.000 1.040 170 V CA -0.825 61.552 62.300 0.128 0.000 0.913 170 V CB 1.854 33.718 31.823 0.070 0.000 0.992 170 V HN 0.823 nan 8.190 nan 0.000 0.449 171 K N 3.754 124.246 120.400 0.154 0.000 2.625 171 K HA 0.545 4.864 4.320 -0.002 0.000 0.284 171 K C -3.426 173.255 176.600 0.135 0.000 0.984 171 K CA -1.789 54.588 56.287 0.150 0.000 0.865 171 K CB 1.908 34.500 32.500 0.153 0.000 1.468 171 K HN 0.263 nan 8.250 nan 0.000 0.407 172 P HA 0.021 nan 4.420 nan 0.000 0.269 172 P C -0.027 177.324 177.300 0.086 0.000 1.215 172 P CA 0.067 63.246 63.100 0.131 0.000 0.780 172 P CB 0.925 32.725 31.700 0.167 0.000 0.898 173 A N 3.387 126.246 122.820 0.065 0.000 1.929 173 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 173 A C 1.034 178.613 177.584 -0.009 0.000 1.176 173 A CA 1.287 53.335 52.037 0.018 0.000 0.628 173 A CB -0.397 18.613 19.000 0.016 0.000 0.816 173 A HN 0.481 nan 8.150 nan 0.000 0.444 174 R N -0.487 120.025 120.500 0.020 0.000 2.983 174 R HA 0.452 4.791 4.340 -0.002 0.000 0.300 174 R C -0.378 175.938 176.300 0.026 0.000 1.367 174 R CA 0.090 56.194 56.100 0.006 0.000 1.564 174 R CB 0.804 31.106 30.300 0.004 0.000 1.314 174 R HN 0.339 nan 8.270 nan 0.000 0.622 175 S N -0.793 114.923 115.700 0.025 0.000 3.081 175 S HA 0.923 5.392 4.470 -0.002 0.000 0.316 175 S C -0.626 173.987 174.600 0.022 0.000 1.089 175 S CA -0.441 57.774 58.200 0.026 0.000 0.897 175 S CB 1.845 65.060 63.200 0.024 0.000 1.358 175 S HN 0.457 nan 8.310 nan 0.000 0.678 176 G N -0.803 108.026 108.800 0.047 0.000 2.506 176 G HA2 0.474 4.433 3.960 -0.002 0.000 0.292 176 G HA3 0.474 4.433 3.960 -0.002 0.000 0.292 176 G C -0.325 174.627 174.900 0.087 0.000 1.425 176 G CA 0.380 45.506 45.100 0.043 0.000 0.788 176 G HN 1.383 nan 8.290 nan 0.000 0.490 177 S N -1.065 114.647 115.700 0.020 0.000 3.445 177 S HA -0.251 4.218 4.470 -0.002 0.000 0.319 177 S C 1.495 175.976 174.600 -0.198 0.000 1.209 177 S CA 2.077 60.256 58.200 -0.035 0.000 0.934 177 S CB -1.591 61.598 63.200 -0.019 0.000 0.999 177 S HN 2.251 nan 8.310 nan 0.000 0.582 178 S N -2.303 113.328 115.700 -0.115 0.000 3.261 178 S HA -0.213 4.256 4.470 -0.002 0.000 0.287 178 S C 0.243 174.717 174.600 -0.210 0.000 1.281 178 S CA 1.173 59.294 58.200 -0.131 0.000 1.053 178 S CB -1.816 61.303 63.200 -0.135 0.000 1.251 178 S HN 0.644 nan 8.310 nan 0.000 0.659 179 F N 1.865 121.673 119.950 -0.236 0.000 2.607 179 F HA 0.398 4.924 4.527 -0.002 0.000 0.374 179 F C 1.810 177.362 175.800 -0.413 0.000 1.104 179 F CA 1.348 59.056 58.000 -0.487 0.000 1.296 179 F CB 0.031 38.414 39.000 -1.028 0.000 1.085 179 F HN 0.317 nan 8.300 nan 0.000 0.584 180 G N 1.898 110.708 108.800 0.017 0.000 2.166 180 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.260 180 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.260 180 G C -0.288 174.703 174.900 0.151 0.000 0.986 180 G CA 0.143 45.384 45.100 0.236 0.000 0.683 180 G HN 0.597 nan 8.290 nan 0.000 0.527 181 V N 0.042 120.019 119.914 0.104 0.000 2.617 181 V HA 0.821 4.940 4.120 -0.002 0.000 0.298 181 V C 0.388 176.571 176.094 0.148 0.000 1.048 181 V CA -0.006 62.377 62.300 0.138 0.000 0.964 181 V CB 1.907 33.814 31.823 0.139 0.000 1.004 181 V HN 0.523 nan 8.190 nan 0.000 0.466 182 K N 2.779 123.280 120.400 0.168 0.000 2.572 182 K HA 0.357 4.676 4.320 -0.002 0.000 0.263 182 K C -1.330 175.273 176.600 0.004 0.000 0.932 182 K CA -0.810 55.546 56.287 0.115 0.000 0.838 182 K CB 2.098 34.663 32.500 0.109 0.000 1.366 182 K HN 0.647 nan 8.250 nan 0.000 0.425 183 K N 3.561 123.895 120.400 -0.110 0.000 2.285 183 K HA 0.200 4.518 4.320 -0.002 0.000 0.286 183 K C -0.775 175.691 176.600 -0.223 0.000 1.072 183 K CA -0.534 55.459 56.287 -0.490 0.000 0.913 183 K CB 1.139 33.352 32.500 -0.478 0.000 1.067 183 K HN 0.408 nan 8.250 nan 0.000 0.479 184 V N 5.127 124.920 119.914 -0.201 0.000 2.347 184 V HA 0.290 4.408 4.120 -0.002 0.000 0.280 184 V C -0.074 176.074 176.094 0.091 0.000 1.021 184 V CA -0.449 61.848 62.300 -0.006 0.000 0.847 184 V CB 1.226 33.101 31.823 0.086 0.000 0.990 184 V HN 0.865 nan 8.190 nan 0.000 0.444 185 N N 4.236 122.959 118.700 0.039 0.000 2.299 185 N HA 0.087 4.825 4.740 -0.002 0.000 0.187 185 N C 0.345 175.818 175.510 -0.061 0.000 1.099 185 N CA 0.801 53.881 53.050 0.050 0.000 0.867 185 N CB 0.737 39.224 38.487 0.000 0.000 0.974 185 N HN 0.894 nan 8.380 nan 0.000 0.477 186 S N -1.525 114.020 115.700 -0.259 0.000 2.537 186 S HA 0.620 5.089 4.470 -0.002 0.000 0.270 186 S C 0.667 174.787 174.600 -0.800 0.000 1.142 186 S CA -0.407 57.427 58.200 -0.610 0.000 0.870 186 S CB 1.898 64.923 63.200 -0.291 0.000 1.112 186 S HN 0.012 nan 8.310 nan 0.000 0.466 187 A N 1.946 124.073 122.820 -1.156 0.000 1.958 187 A HA -0.182 4.137 4.320 -0.002 0.000 0.221 187 A C 1.727 179.212 177.584 -0.165 0.000 1.178 187 A CA 2.170 53.881 52.037 -0.544 0.000 0.642 187 A CB -1.161 17.686 19.000 -0.255 0.000 0.816 187 A HN 0.985 nan 8.150 nan 0.000 0.453 188 D N 0.097 120.399 120.400 -0.163 0.000 2.350 188 D HA -0.147 4.491 4.640 -0.002 0.000 0.216 188 D C 1.066 177.351 176.300 -0.024 0.000 0.968 188 D CA 1.154 55.115 54.000 -0.065 0.000 0.894 188 D CB -0.503 40.255 40.800 -0.070 0.000 0.909 188 D HN 0.776 nan 8.370 nan 0.000 0.520 189 E N 0.021 120.201 120.200 -0.034 0.000 2.474 189 E HA 0.055 4.404 4.350 -0.002 0.000 0.195 189 E C 1.875 178.542 176.600 0.111 0.000 1.039 189 E CA -0.367 56.058 56.400 0.042 0.000 0.881 189 E CB 0.107 29.822 29.700 0.025 0.000 0.970 189 E HN 0.100 nan 8.360 nan 0.000 0.486 190 L N 2.179 123.469 121.223 0.111 0.000 2.012 190 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 190 L C 1.567 178.510 176.870 0.121 0.000 1.073 190 L CA 1.991 56.919 54.840 0.146 0.000 0.748 190 L CB -0.209 41.972 42.059 0.204 0.000 0.891 190 L HN -0.055 nan 8.230 nan 0.000 0.431 191 D N -1.948 118.523 120.400 0.119 0.000 2.117 191 D HA -0.254 4.385 4.640 -0.002 0.000 0.197 191 D C 1.980 178.345 176.300 0.109 0.000 0.987 191 D CA 1.395 55.457 54.000 0.103 0.000 0.829 191 D CB -0.338 40.521 40.800 0.098 0.000 0.961 191 D HN 0.430 nan 8.370 nan 0.000 0.460 192 Y N 1.380 121.702 120.300 0.036 0.000 2.128 192 Y HA -0.235 4.314 4.550 -0.002 0.000 0.284 192 Y C 2.228 178.157 175.900 0.050 0.000 1.154 192 Y CA 1.844 59.965 58.100 0.036 0.000 1.149 192 Y CB -0.395 38.081 38.460 0.027 0.000 0.976 192 Y HN -0.034 nan 8.280 nan 0.000 0.505 193 A N -0.178 122.676 122.820 0.057 0.000 1.968 193 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 193 A C 2.276 179.846 177.584 -0.023 0.000 1.169 193 A CA 1.548 53.587 52.037 0.003 0.000 0.638 193 A CB -1.001 18.049 19.000 0.083 0.000 0.812 193 A HN 0.554 nan 8.150 nan 0.000 0.446 194 I N -0.070 120.501 120.570 0.003 0.000 2.179 194 I HA -0.227 3.941 4.170 -0.002 0.000 0.242 194 I C 2.335 178.439 176.117 -0.021 0.000 1.088 194 I CA 1.299 62.608 61.300 0.014 0.000 1.357 194 I CB -0.302 37.721 38.000 0.039 0.000 1.051 194 I HN 0.287 nan 8.210 nan 0.000 0.409 195 E N 0.287 120.444 120.200 -0.072 0.000 2.106 195 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 195 E C 2.272 178.780 176.600 -0.153 0.000 0.984 195 E CA 1.563 57.899 56.400 -0.106 0.000 0.806 195 E CB -0.444 29.184 29.700 -0.119 0.000 0.750 195 E HN 0.454 nan 8.360 nan 0.000 0.458 196 S N 1.000 116.563 115.700 -0.230 0.000 2.357 196 S HA -0.057 4.412 4.470 -0.002 0.000 0.221 196 S C 2.224 176.828 174.600 0.008 0.000 1.031 196 S CA 1.291 59.382 58.200 -0.182 0.000 0.982 196 S CB -0.123 62.883 63.200 -0.323 0.000 0.853 196 S HN 0.228 nan 8.310 nan 0.000 0.458 197 A N 2.051 124.907 122.820 0.061 0.000 1.948 197 A HA -0.091 4.228 4.320 -0.002 0.000 0.220 197 A C 2.277 179.931 177.584 0.116 0.000 1.177 197 A CA 1.554 53.690 52.037 0.165 0.000 0.636 197 A CB -0.762 18.314 19.000 0.127 0.000 0.815 197 A HN 0.680 nan 8.150 nan 0.000 0.449 198 R N -0.407 120.103 120.500 0.017 0.000 2.341 198 R HA -0.110 4.229 4.340 -0.002 0.000 0.213 198 R C 1.975 178.214 176.300 -0.101 0.000 1.082 198 R CA 1.151 57.240 56.100 -0.018 0.000 1.017 198 R CB -0.223 30.065 30.300 -0.021 0.000 0.860 198 R HN 0.731 nan 8.270 nan 0.000 0.473 199 Q N -0.970 118.700 119.800 -0.218 0.000 2.297 199 Q HA -0.118 4.221 4.340 -0.002 0.000 0.204 199 Q C 0.543 176.194 176.000 -0.581 0.000 0.962 199 Q CA 1.154 56.679 55.803 -0.462 0.000 0.879 199 Q CB 0.205 28.523 28.738 -0.699 0.000 0.947 199 Q HN 0.477 nan 8.270 nan 0.000 0.462 200 Y N -0.732 119.569 120.300 0.001 0.000 2.444 200 Y HA 0.278 4.827 4.550 -0.002 0.000 0.249 200 Y C 0.062 175.959 175.900 -0.004 0.000 1.134 200 Y CA -0.376 57.718 58.100 -0.011 0.000 1.261 200 Y CB 1.005 39.470 38.460 0.008 0.000 1.143 200 Y HN -0.097 nan 8.280 nan 0.000 0.523 201 D N -1.257 119.200 120.400 0.096 0.000 2.803 201 D HA 0.091 4.730 4.640 -0.002 0.000 0.218 201 D C 0.541 176.865 176.300 0.040 0.000 1.245 201 D CA 0.216 54.257 54.000 0.068 0.000 0.821 201 D CB 1.702 42.556 40.800 0.090 0.000 1.626 201 D HN -0.051 nan 8.370 nan 0.000 0.487 202 S N 2.404 118.121 115.700 0.028 0.000 2.481 202 S HA -0.033 4.436 4.470 -0.002 0.000 0.231 202 S C 0.808 175.434 174.600 0.043 0.000 0.996 202 S CA 0.609 58.825 58.200 0.026 0.000 0.942 202 S CB 0.171 63.383 63.200 0.019 0.000 0.768 202 S HN 0.356 nan 8.310 nan 0.000 0.520 203 K N 0.895 121.327 120.400 0.052 0.000 2.221 203 K HA 0.597 4.916 4.320 -0.002 0.000 0.258 203 K C -1.015 175.635 176.600 0.083 0.000 0.944 203 K CA -1.138 55.190 56.287 0.069 0.000 0.823 203 K CB 1.136 33.675 32.500 0.066 0.000 1.113 203 K HN 0.358 nan 8.250 nan 0.000 0.431 204 I N 0.883 121.515 120.570 0.102 0.000 2.865 204 I HA 0.461 4.630 4.170 -0.002 0.000 0.302 204 I C -1.932 174.277 176.117 0.154 0.000 1.140 204 I CA -0.985 60.385 61.300 0.116 0.000 1.021 204 I CB 1.497 39.559 38.000 0.104 0.000 1.233 204 I HN 0.334 nan 8.210 nan 0.000 0.427 205 L N 5.678 127.000 121.223 0.165 0.000 2.317 205 L HA 0.577 4.916 4.340 -0.002 0.000 0.281 205 L C -0.382 176.617 176.870 0.214 0.000 1.024 205 L CA -0.489 54.488 54.840 0.228 0.000 0.810 205 L CB 1.375 43.562 42.059 0.213 0.000 1.240 205 L HN 0.551 nan 8.230 nan 0.000 0.427 206 I N 2.892 123.616 120.570 0.258 0.000 2.321 206 I HA 0.327 4.496 4.170 -0.002 0.000 0.291 206 I C 0.053 176.408 176.117 0.396 0.000 0.998 206 I CA -0.388 61.007 61.300 0.157 0.000 1.227 206 I CB 1.000 38.873 38.000 -0.212 0.000 1.368 206 I HN 0.586 nan 8.210 nan 0.000 0.466 207 E N 5.420 125.811 120.200 0.318 0.000 2.244 207 E HA 0.330 4.679 4.350 -0.002 0.000 0.266 207 E C -0.941 175.850 176.600 0.319 0.000 0.914 207 E CA -1.024 55.577 56.400 0.335 0.000 0.794 207 E CB 1.663 31.499 29.700 0.227 0.000 1.210 207 E HN 0.402 nan 8.360 nan 0.000 0.414 208 Q N 0.826 120.780 119.800 0.257 0.000 2.289 208 Q HA 0.157 4.496 4.340 -0.002 0.000 0.273 208 Q C -0.360 175.727 176.000 0.145 0.000 1.029 208 Q CA -0.108 55.815 55.803 0.200 0.000 0.896 208 Q CB 1.055 29.910 28.738 0.196 0.000 1.182 208 Q HN 0.570 nan 8.270 nan 0.000 0.385 209 A N 3.299 126.252 122.820 0.222 0.000 2.566 209 A HA 0.173 4.492 4.320 -0.002 0.000 0.245 209 A C 0.039 177.603 177.584 -0.034 0.000 1.056 209 A CA -0.183 52.028 52.037 0.290 0.000 0.757 209 A CB 0.206 19.417 19.000 0.350 0.000 0.979 209 A HN 0.485 nan 8.150 nan 0.000 0.508 210 V N 3.969 123.682 119.914 -0.335 0.000 2.427 210 V HA 0.421 4.540 4.120 -0.002 0.000 0.286 210 V C 0.836 176.681 176.094 -0.415 0.000 1.034 210 V CA 0.115 62.122 62.300 -0.488 0.000 0.893 210 V CB 1.490 32.708 31.823 -1.007 0.000 0.982 210 V HN 1.138 nan 8.190 nan 0.000 0.452 211 S N 3.986 119.559 115.700 -0.211 0.000 2.652 211 S HA 0.920 5.389 4.470 -0.002 0.000 0.270 211 S C 0.319 174.882 174.600 -0.062 0.000 1.243 211 S CA 0.374 58.515 58.200 -0.098 0.000 0.999 211 S CB 1.611 64.790 63.200 -0.035 0.000 0.973 211 S HN 2.000 nan 8.310 nan 0.000 0.544 212 G N -0.287 108.518 108.800 0.008 0.000 2.295 212 G HA2 0.125 4.084 3.960 -0.002 0.000 0.195 212 G HA3 0.125 4.084 3.960 -0.002 0.000 0.195 212 G C -0.244 174.708 174.900 0.085 0.000 1.269 212 G CA -0.271 44.858 45.100 0.048 0.000 1.170 212 G HN 2.211 nan 8.290 nan 0.000 0.511 213 C N -1.076 118.283 119.300 0.099 0.000 2.971 213 C HA 0.903 5.361 4.460 -0.002 0.000 0.310 213 C C -0.208 174.834 174.990 0.087 0.000 1.285 213 C CA -0.885 58.181 59.018 0.079 0.000 1.593 213 C CB 1.328 29.080 27.740 0.020 0.000 2.076 213 C HN 0.930 nan 8.230 nan 0.000 0.472 214 E N 1.194 121.392 120.200 -0.003 0.000 2.229 214 E HA 0.483 4.832 4.350 -0.002 0.000 0.283 214 E C -0.301 176.202 176.600 -0.162 0.000 1.030 214 E CA -0.371 55.942 56.400 -0.146 0.000 0.836 214 E CB 1.523 31.081 29.700 -0.238 0.000 1.068 214 E HN 0.756 nan 8.360 nan 0.000 0.401 215 V N 0.166 119.980 119.914 -0.166 0.000 2.487 215 V HA 0.841 4.960 4.120 -0.002 0.000 0.298 215 V C 0.187 176.185 176.094 -0.160 0.000 1.028 215 V CA -0.671 61.546 62.300 -0.139 0.000 0.860 215 V CB 1.486 33.258 31.823 -0.085 0.000 0.991 215 V HN 0.636 nan 8.190 nan 0.000 0.427 216 G N 1.692 110.397 108.800 -0.158 0.000 2.537 216 G HA2 0.639 4.598 3.960 -0.002 0.000 0.323 216 G HA3 0.639 4.598 3.960 -0.002 0.000 0.323 216 G C -1.108 173.720 174.900 -0.119 0.000 1.207 216 G CA -0.661 44.353 45.100 -0.144 0.000 0.976 216 G HN 1.292 nan 8.290 nan 0.000 0.487 217 C N 0.530 119.770 119.300 -0.101 0.000 2.599 217 C HA 0.719 5.178 4.460 -0.002 0.000 0.354 217 C C 0.387 175.303 174.990 -0.123 0.000 1.092 217 C CA -0.387 58.562 59.018 -0.115 0.000 1.280 217 C CB -0.056 27.627 27.740 -0.095 0.000 1.829 217 C HN 1.093 nan 8.230 nan 0.000 0.454 218 A N 5.454 128.127 122.820 -0.245 0.000 2.404 218 A HA 0.595 4.914 4.320 -0.002 0.000 0.273 218 A C -0.228 177.180 177.584 -0.294 0.000 1.144 218 A CA 0.002 51.778 52.037 -0.434 0.000 0.806 218 A CB 0.237 18.561 19.000 -1.126 0.000 1.080 218 A HN 0.984 nan 8.150 nan 0.000 0.509 219 V N 4.114 123.981 119.914 -0.078 0.000 2.547 219 V HA 0.561 4.680 4.120 -0.002 0.000 0.299 219 V C -0.005 176.048 176.094 -0.068 0.000 1.040 219 V CA -0.610 61.571 62.300 -0.199 0.000 0.913 219 V CB 1.590 33.097 31.823 -0.528 0.000 0.992 219 V HN 0.807 nan 8.190 nan 0.000 0.449 220 L N 3.438 124.570 121.223 -0.152 0.000 2.470 220 L HA 0.863 5.201 4.340 -0.002 0.000 0.268 220 L C -0.092 176.744 176.870 -0.057 0.000 0.964 220 L CA 0.259 55.095 54.840 -0.007 0.000 0.839 220 L CB 1.658 43.737 42.059 0.033 0.000 1.276 220 L HN 0.969 nan 8.230 nan 0.000 0.403 221 G N 3.118 111.931 108.800 0.022 0.000 2.351 221 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.353 221 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.353 221 G C -2.020 172.962 174.900 0.136 0.000 1.358 221 G CA -0.925 44.197 45.100 0.036 0.000 0.995 221 G HN 0.486 nan 8.290 nan 0.000 0.611 222 N N 0.760 119.518 118.700 0.097 0.000 2.407 222 N HA 0.608 5.347 4.740 -0.002 0.000 0.277 222 N C 0.321 175.893 175.510 0.103 0.000 0.995 222 N CA 0.508 53.620 53.050 0.103 0.000 0.903 222 N CB 1.588 40.094 38.487 0.032 0.000 1.218 222 N HN 1.824 nan 8.380 nan 0.000 0.487 223 S N 1.537 117.321 115.700 0.139 0.000 4.257 223 S HA -0.052 4.417 4.470 -0.002 0.000 0.315 223 S C 0.946 175.590 174.600 0.072 0.000 0.769 223 S CA 0.633 58.891 58.200 0.096 0.000 1.283 223 S CB -1.339 61.888 63.200 0.044 0.000 2.039 223 S HN 1.599 nan 8.310 nan 0.000 0.409 224 A N 3.486 126.353 122.820 0.078 0.000 1.249 224 A HA 0.032 4.350 4.320 -0.002 0.000 0.251 224 A C 1.687 179.282 177.584 0.019 0.000 1.576 224 A CA 1.499 53.561 52.037 0.041 0.000 1.095 224 A CB -2.201 16.814 19.000 0.027 0.000 1.471 224 A HN 2.598 nan 8.150 nan 0.000 0.723 225 A N 0.160 122.988 122.820 0.013 0.000 2.264 225 A HA 0.442 4.761 4.320 -0.002 0.000 0.207 225 A C 0.714 178.283 177.584 -0.025 0.000 1.196 225 A CA 1.107 53.141 52.037 -0.005 0.000 0.778 225 A CB -0.840 18.160 19.000 -0.001 0.000 0.779 225 A HN 1.352 nan 8.150 nan 0.000 0.483 226 L N -0.375 120.822 121.223 -0.044 0.000 2.954 226 L HA -0.130 4.209 4.340 -0.002 0.000 0.316 226 L C 0.372 177.182 176.870 -0.101 0.000 1.192 226 L CA 0.686 55.462 54.840 -0.106 0.000 0.863 226 L CB -0.843 41.120 42.059 -0.159 0.000 1.198 226 L HN 0.110 nan 8.230 nan 0.000 0.519 227 V N 4.245 124.093 119.914 -0.109 0.000 2.667 227 V HA 0.748 4.867 4.120 -0.002 0.000 0.308 227 V C -0.050 175.964 176.094 -0.133 0.000 1.048 227 V CA -0.679 61.564 62.300 -0.094 0.000 0.928 227 V CB 2.310 34.095 31.823 -0.064 0.000 1.004 227 V HN 0.624 nan 8.190 nan 0.000 0.444 228 V N 1.201 121.039 119.914 -0.127 0.000 2.914 228 V HA 1.000 5.118 4.120 -0.002 0.000 0.314 228 V C 0.368 176.369 176.094 -0.155 0.000 1.084 228 V CA -0.283 61.924 62.300 -0.156 0.000 0.963 228 V CB 1.344 33.083 31.823 -0.139 0.000 1.025 228 V HN 0.890 nan 8.190 nan 0.000 0.432 229 G N 0.855 109.531 108.800 -0.207 0.000 2.510 229 G HA2 0.476 4.435 3.960 -0.002 0.000 0.280 229 G HA3 0.476 4.435 3.960 -0.002 0.000 0.280 229 G C -0.357 174.455 174.900 -0.146 0.000 1.386 229 G CA -0.599 44.386 45.100 -0.193 0.000 1.047 229 G HN 0.760 nan 8.290 nan 0.000 0.527 230 E N -0.372 119.751 120.200 -0.128 0.000 2.354 230 E HA 0.218 4.567 4.350 -0.002 0.000 0.269 230 E C 0.173 176.707 176.600 -0.110 0.000 1.036 230 E CA -0.287 56.053 56.400 -0.101 0.000 0.876 230 E CB 1.734 31.386 29.700 -0.082 0.000 1.009 230 E HN 0.088 nan 8.360 nan 0.000 0.416 231 V N 3.948 123.805 119.914 -0.095 0.000 2.673 231 V HA -0.085 4.034 4.120 -0.002 0.000 0.303 231 V C 0.667 176.702 176.094 -0.098 0.000 1.046 231 V CA 0.077 62.319 62.300 -0.098 0.000 1.126 231 V CB 0.401 32.175 31.823 -0.080 0.000 0.934 231 V HN 0.651 nan 8.190 nan 0.000 0.487 232 D N 4.127 124.458 120.400 -0.114 0.000 2.440 232 D HA 0.518 5.157 4.640 -0.002 0.000 0.258 232 D C -0.432 175.792 176.300 -0.126 0.000 1.092 232 D CA -0.941 52.988 54.000 -0.118 0.000 1.016 232 D CB 1.668 42.389 40.800 -0.131 0.000 1.141 232 D HN 0.651 nan 8.370 nan 0.000 0.552 233 Q N -0.065 119.654 119.800 -0.135 0.000 2.313 233 Q HA 0.458 4.797 4.340 -0.002 0.000 0.260 233 Q C -1.924 173.983 176.000 -0.155 0.000 0.972 233 Q CA -0.650 55.075 55.803 -0.130 0.000 0.886 233 Q CB 1.111 29.798 28.738 -0.085 0.000 1.373 233 Q HN 0.571 nan 8.270 nan 0.000 0.416 234 I N 3.262 123.720 120.570 -0.188 0.000 2.378 234 I HA 0.533 4.701 4.170 -0.002 0.000 0.291 234 I C -0.494 175.559 176.117 -0.107 0.000 0.992 234 I CA -0.725 60.451 61.300 -0.206 0.000 1.154 234 I CB 1.812 39.574 38.000 -0.397 0.000 1.315 234 I HN 0.528 nan 8.210 nan 0.000 0.448 235 R N 6.225 126.682 120.500 -0.071 0.000 2.514 235 R HA 0.751 5.090 4.340 -0.002 0.000 0.301 235 R C -1.245 175.041 176.300 -0.023 0.000 0.962 235 R CA -0.513 55.569 56.100 -0.030 0.000 0.882 235 R CB 1.714 32.000 30.300 -0.023 0.000 1.143 235 R HN 0.507 nan 8.270 nan 0.000 0.452 236 L N 2.679 123.898 121.223 -0.006 0.000 2.346 236 L HA 0.305 4.643 4.340 -0.002 0.000 0.274 236 L C 1.100 177.947 176.870 -0.039 0.000 1.007 236 L CA -0.557 54.266 54.840 -0.029 0.000 0.818 236 L CB 2.208 44.276 42.059 0.014 0.000 1.284 236 L HN 0.745 nan 8.230 nan 0.000 0.424 237 Q N 2.630 122.358 119.800 -0.120 0.000 2.354 237 Q HA 0.068 4.407 4.340 -0.002 0.000 0.203 237 Q C -0.459 175.602 176.000 0.101 0.000 0.933 237 Q CA 0.603 56.396 55.803 -0.017 0.000 0.901 237 Q CB 0.399 29.151 28.738 0.023 0.000 1.007 237 Q HN 0.608 nan 8.270 nan 0.000 0.495 238 Y N -4.617 115.719 120.300 0.061 0.000 2.895 238 Y HA 0.585 5.134 4.550 -0.002 0.000 0.339 238 Y C 0.611 176.560 175.900 0.082 0.000 1.363 238 Y CA -1.104 57.033 58.100 0.062 0.000 1.085 238 Y CB 0.112 38.597 38.460 0.042 0.000 1.500 238 Y HN 0.105 nan 8.280 nan 0.000 0.442 239 G N 1.363 110.391 108.800 0.380 0.000 2.614 239 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.303 239 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.303 239 G C -0.421 174.594 174.900 0.192 0.000 1.270 239 G CA 1.546 46.806 45.100 0.267 0.000 0.988 239 G HN 1.692 nan 8.290 nan 0.000 0.551 240 I N -3.961 116.706 120.570 0.162 0.000 3.074 240 I HA 0.773 4.942 4.170 -0.002 0.000 0.310 240 I C -0.382 175.832 176.117 0.162 0.000 1.153 240 I CA -1.449 59.981 61.300 0.218 0.000 0.993 240 I CB 2.129 40.292 38.000 0.271 0.000 1.237 240 I HN 0.602 nan 8.210 nan 0.000 0.443 241 F N 3.949 123.915 119.950 0.026 0.000 2.472 241 F HA 0.473 4.999 4.527 -0.002 0.000 0.364 241 F C 0.697 176.480 175.800 -0.028 0.000 1.090 241 F CA -0.172 57.812 58.000 -0.026 0.000 1.188 241 F CB 0.329 39.307 39.000 -0.036 0.000 1.105 241 F HN 0.623 nan 8.300 nan 0.000 0.536 242 R N 4.972 125.153 120.500 -0.532 0.000 2.522 242 R HA 0.163 4.502 4.340 -0.002 0.000 0.373 242 R C 0.523 176.490 176.300 -0.555 0.000 1.062 242 R CA -0.323 55.497 56.100 -0.467 0.000 1.167 242 R CB -1.026 29.143 30.300 -0.219 0.000 1.378 242 R HN 0.610 nan 8.270 nan 0.000 0.662 243 I N 1.401 121.408 120.570 -0.939 0.000 2.185 243 I HA -0.326 3.843 4.170 -0.002 0.000 0.246 243 I C 1.556 177.414 176.117 -0.431 0.000 1.088 243 I CA 1.890 62.785 61.300 -0.676 0.000 1.347 243 I CB -0.057 37.509 38.000 -0.724 0.000 1.041 243 I HN 0.438 nan 8.210 nan 0.000 0.415 244 H N -0.060 118.886 119.070 -0.206 0.000 2.521 244 H HA 0.002 4.557 4.556 -0.002 0.000 0.286 244 H C 1.596 176.830 175.328 -0.156 0.000 1.034 244 H CA 0.927 56.925 56.048 -0.084 0.000 1.278 244 H CB -0.021 29.696 29.762 -0.074 0.000 1.386 244 H HN 0.502 nan 8.280 nan 0.000 0.567 245 Q N 0.704 120.405 119.800 -0.165 0.000 2.360 245 Q HA 0.091 4.430 4.340 -0.002 0.000 0.202 245 Q C 0.489 176.426 176.000 -0.105 0.000 0.915 245 Q CA 0.167 55.864 55.803 -0.177 0.000 0.943 245 Q CB 0.640 29.230 28.738 -0.246 0.000 1.064 245 Q HN 0.619 nan 8.270 nan 0.000 0.511 246 E N 0.071 120.200 120.200 -0.119 0.000 2.312 246 E HA 0.258 4.607 4.350 -0.002 0.000 0.259 246 E C -0.415 176.144 176.600 -0.069 0.000 1.122 246 E CA -0.566 55.775 56.400 -0.098 0.000 0.922 246 E CB 1.483 31.099 29.700 -0.139 0.000 1.109 246 E HN -0.171 nan 8.360 nan 0.000 0.442 247 V N 3.064 122.946 119.914 -0.052 0.000 2.585 247 V HA -0.076 4.042 4.120 -0.002 0.000 0.296 247 V C 0.090 176.141 176.094 -0.072 0.000 1.035 247 V CA 0.254 62.529 62.300 -0.041 0.000 1.084 247 V CB 0.234 32.042 31.823 -0.024 0.000 0.953 247 V HN 0.669 nan 8.190 nan 0.000 0.483 248 E N 5.214 125.375 120.200 -0.065 0.000 2.202 248 E HA -0.209 4.140 4.350 -0.002 0.000 0.169 248 E C -1.503 174.981 176.600 -0.194 0.000 1.536 248 E CA 0.621 56.965 56.400 -0.094 0.000 0.664 248 E CB -0.693 28.968 29.700 -0.065 0.000 1.064 248 E HN 0.682 nan 8.360 nan 0.000 0.327 249 P HA -0.193 nan 4.420 nan 0.000 0.220 249 P C 1.050 177.853 177.300 -0.828 0.000 1.148 249 P CA 1.123 63.879 63.100 -0.572 0.000 0.803 249 P CB 0.217 31.497 31.700 -0.701 0.000 0.782 250 E N 0.967 120.746 120.200 -0.702 0.000 2.333 250 E HA -0.154 4.195 4.350 -0.002 0.000 0.198 250 E C 1.371 177.837 176.600 -0.223 0.000 1.007 250 E CA 0.905 57.046 56.400 -0.431 0.000 0.845 250 E CB -0.530 29.128 29.700 -0.069 0.000 0.766 250 E HN 0.422 nan 8.360 nan 0.000 0.507 251 K N 0.477 120.752 120.400 -0.208 0.000 2.404 251 K HA 0.191 4.509 4.320 -0.002 0.000 0.194 251 K C 0.417 176.953 176.600 -0.107 0.000 1.023 251 K CA 0.392 56.610 56.287 -0.115 0.000 1.094 251 K CB 0.836 33.288 32.500 -0.080 0.000 0.841 251 K HN 0.204 nan 8.250 nan 0.000 0.523 252 G N 0.614 109.319 108.800 -0.159 0.000 2.515 252 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.686 252 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.686 252 G C -0.925 173.905 174.900 -0.118 0.000 1.274 252 G CA -0.737 44.297 45.100 -0.109 0.000 0.874 252 G HN 0.016 nan 8.290 nan 0.000 0.631 253 S N -0.852 114.804 115.700 -0.074 0.000 2.610 253 S HA 0.529 4.998 4.470 -0.002 0.000 0.273 253 S C 1.222 175.792 174.600 -0.051 0.000 1.274 253 S CA 0.179 58.337 58.200 -0.070 0.000 1.023 253 S CB 1.192 64.380 63.200 -0.019 0.000 0.962 253 S HN 0.525 nan 8.310 nan 0.000 0.523 254 E N 2.667 122.835 120.200 -0.054 0.000 2.230 254 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 254 E C 1.113 177.675 176.600 -0.063 0.000 0.987 254 E CA 1.065 57.450 56.400 -0.024 0.000 0.841 254 E CB -0.127 29.586 29.700 0.021 0.000 0.783 254 E HN 0.912 nan 8.360 nan 0.000 0.481 255 N N -1.039 117.567 118.700 -0.156 0.000 2.145 255 N HA 0.214 4.953 4.740 -0.002 0.000 0.219 255 N C 0.039 175.419 175.510 -0.216 0.000 1.266 255 N CA 0.010 52.838 53.050 -0.370 0.000 0.902 255 N CB 0.887 38.859 38.487 -0.858 0.000 1.078 255 N HN -0.063 nan 8.380 nan 0.000 0.513 256 A N 0.735 123.513 122.820 -0.070 0.000 2.342 256 A HA 0.718 5.036 4.320 -0.002 0.000 0.323 256 A C -0.975 176.623 177.584 0.024 0.000 1.125 256 A CA -0.600 51.453 52.037 0.026 0.000 0.785 256 A CB 1.741 20.892 19.000 0.252 0.000 1.221 256 A HN 0.031 nan 8.150 nan 0.000 0.463 257 V N 3.441 123.353 119.914 -0.003 0.000 2.604 257 V HA 0.479 4.598 4.120 -0.002 0.000 0.305 257 V C -0.482 175.586 176.094 -0.044 0.000 1.043 257 V CA -0.382 61.911 62.300 -0.011 0.000 0.888 257 V CB 1.799 33.612 31.823 -0.016 0.000 0.995 257 V HN 0.784 nan 8.190 nan 0.000 0.429 258 I N 3.020 123.562 120.570 -0.047 0.000 2.433 258 I HA 0.506 4.675 4.170 -0.002 0.000 0.292 258 I C -0.247 175.831 176.117 -0.064 0.000 1.001 258 I CA -0.187 61.058 61.300 -0.090 0.000 1.119 258 I CB 2.349 40.296 38.000 -0.089 0.000 1.289 258 I HN 0.541 nan 8.210 nan 0.000 0.438 259 T N 5.538 120.048 114.554 -0.072 0.000 2.841 259 T HA 0.664 5.012 4.350 -0.002 0.000 0.283 259 T C -0.574 174.089 174.700 -0.061 0.000 1.000 259 T CA -0.503 61.565 62.100 -0.054 0.000 0.977 259 T CB 2.178 71.019 68.868 -0.045 0.000 0.979 259 T HN 0.297 nan 8.240 nan 0.000 0.446 260 V N 3.135 123.019 119.914 -0.050 0.000 2.733 260 V HA 0.467 4.585 4.120 -0.002 0.000 0.306 260 V C -2.474 173.594 176.094 -0.043 0.000 1.084 260 V CA -1.996 60.271 62.300 -0.055 0.000 0.905 260 V CB 1.309 33.097 31.823 -0.058 0.000 1.010 260 V HN 0.682 nan 8.190 nan 0.000 0.424 261 P HA 0.407 nan 4.420 nan 0.000 0.271 261 P C -0.017 177.253 177.300 -0.050 0.000 1.233 261 P CA -0.046 63.023 63.100 -0.051 0.000 0.789 261 P CB 0.427 32.100 31.700 -0.045 0.000 0.951 262 A N 0.925 123.711 122.820 -0.056 0.000 2.466 262 A HA 0.082 4.401 4.320 -0.002 0.000 0.238 262 A C 0.409 177.969 177.584 -0.039 0.000 1.074 262 A CA -0.006 51.999 52.037 -0.052 0.000 0.774 262 A CB -0.289 18.676 19.000 -0.058 0.000 1.015 262 A HN 0.538 nan 8.150 nan 0.000 0.498 263 D N 1.093 121.472 120.400 -0.034 0.000 2.619 263 D HA 0.467 5.105 4.640 -0.002 0.000 0.224 263 D C -0.588 175.699 176.300 -0.023 0.000 1.133 263 D CA 0.482 54.466 54.000 -0.026 0.000 1.017 263 D CB -0.836 39.951 40.800 -0.022 0.000 1.077 263 D HN 0.395 nan 8.370 nan 0.000 0.503 264 L N 0.398 121.607 121.223 -0.024 0.000 2.469 264 L HA 0.360 4.698 4.340 -0.002 0.000 0.256 264 L C 0.462 177.320 176.870 -0.020 0.000 1.006 264 L CA -1.248 53.579 54.840 -0.021 0.000 0.832 264 L CB 1.860 43.905 42.059 -0.023 0.000 1.421 264 L HN 0.070 nan 8.230 nan 0.000 0.410 265 S N 0.310 116.000 115.700 -0.017 0.000 2.580 265 S HA 0.213 4.681 4.470 -0.002 0.000 0.266 265 S C 1.109 175.698 174.600 -0.019 0.000 1.354 265 S CA 0.157 58.348 58.200 -0.016 0.000 1.008 265 S CB 1.320 64.512 63.200 -0.012 0.000 0.898 265 S HN 0.760 nan 8.310 nan 0.000 0.555 266 A N 0.841 123.650 122.820 -0.018 0.000 1.972 266 A HA -0.091 4.228 4.320 -0.002 0.000 0.219 266 A C 2.183 179.755 177.584 -0.020 0.000 1.169 266 A CA 1.569 53.593 52.037 -0.021 0.000 0.635 266 A CB -1.064 17.924 19.000 -0.019 0.000 0.810 266 A HN 1.042 nan 8.150 nan 0.000 0.446 267 E N -0.166 120.024 120.200 -0.017 0.000 2.107 267 E HA -0.226 4.122 4.350 -0.002 0.000 0.191 267 E C 1.845 178.436 176.600 -0.016 0.000 0.982 267 E CA 1.301 57.692 56.400 -0.015 0.000 0.809 267 E CB -0.227 29.465 29.700 -0.012 0.000 0.756 267 E HN 0.704 nan 8.360 nan 0.000 0.459 268 E N 0.246 120.437 120.200 -0.016 0.000 2.150 268 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 268 E C 2.229 178.816 176.600 -0.023 0.000 0.985 268 E CA 0.625 57.015 56.400 -0.016 0.000 0.814 268 E CB 0.152 29.843 29.700 -0.014 0.000 0.752 268 E HN 0.183 nan 8.360 nan 0.000 0.466 269 R N -0.779 119.705 120.500 -0.027 0.000 2.115 269 R HA -0.050 4.289 4.340 -0.002 0.000 0.230 269 R C 2.314 178.591 176.300 -0.037 0.000 1.111 269 R CA 1.068 57.146 56.100 -0.036 0.000 0.976 269 R CB -0.184 30.092 30.300 -0.039 0.000 0.870 269 R HN 0.188 nan 8.270 nan 0.000 0.445 270 G N 0.241 109.022 108.800 -0.032 0.000 2.430 270 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.216 270 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.216 270 G C 1.451 176.334 174.900 -0.028 0.000 1.146 270 G CA -0.049 45.032 45.100 -0.032 0.000 0.793 270 G HN 0.196 nan 8.290 nan 0.000 0.537 271 R N -0.172 120.314 120.500 -0.023 0.000 2.115 271 R HA 0.130 4.469 4.340 -0.002 0.000 0.230 271 R C 2.388 178.677 176.300 -0.018 0.000 1.111 271 R CA 0.736 56.825 56.100 -0.017 0.000 0.976 271 R CB -0.200 30.092 30.300 -0.013 0.000 0.870 271 R HN 0.394 nan 8.270 nan 0.000 0.445 272 I N 0.227 120.782 120.570 -0.025 0.000 2.406 272 I HA -0.211 3.958 4.170 -0.002 0.000 0.249 272 I C 2.067 178.162 176.117 -0.036 0.000 1.122 272 I CA 1.075 62.358 61.300 -0.029 0.000 1.431 272 I CB -0.127 37.850 38.000 -0.038 0.000 1.087 272 I HN 0.237 nan 8.210 nan 0.000 0.424 273 Q N 0.304 120.078 119.800 -0.044 0.000 2.230 273 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 273 Q C 1.968 177.941 176.000 -0.044 0.000 0.963 273 Q CA 0.933 56.703 55.803 -0.055 0.000 0.866 273 Q CB 0.128 28.829 28.738 -0.063 0.000 0.931 273 Q HN 0.394 nan 8.270 nan 0.000 0.452 274 E N -0.214 119.968 120.200 -0.030 0.000 2.112 274 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 274 E C 1.983 178.578 176.600 -0.008 0.000 0.979 274 E CA 0.976 57.364 56.400 -0.020 0.000 0.814 274 E CB -0.024 29.667 29.700 -0.015 0.000 0.762 274 E HN 0.254 nan 8.360 nan 0.000 0.460 275 T N 1.729 116.279 114.554 -0.006 0.000 2.708 275 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 275 T C 2.267 176.975 174.700 0.012 0.000 1.037 275 T CA 1.686 63.789 62.100 0.006 0.000 1.146 275 T CB -0.567 68.304 68.868 0.005 0.000 0.865 275 T HN 0.219 nan 8.240 nan 0.000 0.435 276 V N 1.545 121.457 119.914 -0.004 0.000 2.278 276 V HA -0.297 3.822 4.120 -0.002 0.000 0.251 276 V C 2.357 178.467 176.094 0.028 0.000 1.062 276 V CA 2.607 64.908 62.300 0.002 0.000 1.038 276 V CB -0.789 31.015 31.823 -0.032 0.000 0.646 276 V HN 0.381 nan 8.190 nan 0.000 0.447 277 K N -0.392 120.007 120.400 -0.001 0.000 2.057 277 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 277 K C 2.331 178.975 176.600 0.075 0.000 1.049 277 K CA 1.855 58.147 56.287 0.008 0.000 0.931 277 K CB -0.175 32.306 32.500 -0.032 0.000 0.714 277 K HN 0.740 nan 8.250 nan 0.000 0.440 278 K N 1.151 121.582 120.400 0.053 0.000 2.097 278 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 278 K C 1.889 178.536 176.600 0.078 0.000 1.050 278 K CA 1.197 57.519 56.287 0.059 0.000 0.938 278 K CB -0.036 32.486 32.500 0.037 0.000 0.718 278 K HN 0.046 nan 8.250 nan 0.000 0.442 279 I N 0.397 121.018 120.570 0.084 0.000 2.286 279 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 279 I C 2.216 178.404 176.117 0.118 0.000 1.115 279 I CA 1.137 62.489 61.300 0.085 0.000 1.392 279 I CB -0.257 37.787 38.000 0.074 0.000 1.065 279 I HN 0.238 nan 8.210 nan 0.000 0.418 280 Y N 1.877 122.181 120.300 0.006 0.000 2.114 280 Y HA -0.280 4.269 4.550 -0.002 0.000 0.284 280 Y C 2.482 178.387 175.900 0.009 0.000 1.143 280 Y CA 1.773 59.879 58.100 0.009 0.000 1.135 280 Y CB -0.069 38.398 38.460 0.012 0.000 0.980 280 Y HN -0.051 nan 8.280 nan 0.000 0.499 281 K N -0.855 119.670 120.400 0.209 0.000 2.057 281 K HA -0.162 4.156 4.320 -0.002 0.000 0.207 281 K C 2.276 178.891 176.600 0.025 0.000 1.049 281 K CA 1.877 58.223 56.287 0.098 0.000 0.931 281 K CB -0.774 31.788 32.500 0.104 0.000 0.714 281 K HN 0.518 nan 8.250 nan 0.000 0.440 282 T N 1.023 115.598 114.554 0.034 0.000 2.881 282 T HA -0.064 4.285 4.350 -0.002 0.000 0.270 282 T C 1.741 176.437 174.700 -0.007 0.000 1.068 282 T CA 1.112 63.222 62.100 0.017 0.000 1.131 282 T CB -0.383 68.502 68.868 0.028 0.000 0.871 282 T HN 0.022 nan 8.240 nan 0.000 0.479 283 L N -0.351 120.853 121.223 -0.031 0.000 2.567 283 L HA 0.330 4.669 4.340 -0.002 0.000 0.225 283 L C 1.882 178.689 176.870 -0.105 0.000 1.119 283 L CA 0.338 55.139 54.840 -0.065 0.000 0.871 283 L CB 0.117 42.130 42.059 -0.076 0.000 1.036 283 L HN 0.485 nan 8.230 nan 0.000 0.459 284 G N -0.103 108.623 108.800 -0.123 0.000 2.160 284 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.244 284 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.244 284 G C 0.286 175.063 174.900 -0.205 0.000 1.022 284 G CA -0.004 45.022 45.100 -0.123 0.000 0.741 284 G HN 0.313 nan 8.290 nan 0.000 0.508 285 C N 0.086 119.138 119.300 -0.413 0.000 2.705 285 C HA 0.792 5.250 4.460 -0.002 0.000 0.382 285 C C 0.952 175.618 174.990 -0.540 0.000 1.322 285 C CA 0.315 58.964 59.018 -0.616 0.000 2.290 285 C CB 0.670 27.641 27.740 -1.282 0.000 2.650 285 C HN 0.985 nan 8.230 nan 0.000 0.695 286 R N 0.304 120.641 120.500 -0.272 0.000 2.664 286 R HA 0.586 4.925 4.340 -0.002 0.000 0.266 286 R C 0.247 176.604 176.300 0.096 0.000 1.046 286 R CA 0.160 56.262 56.100 0.004 0.000 0.885 286 R CB 0.544 30.835 30.300 -0.014 0.000 1.254 286 R HN 1.314 nan 8.270 nan 0.000 0.465 287 G N 1.485 110.367 108.800 0.136 0.000 5.353 287 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.283 287 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.283 287 G C -0.215 174.783 174.900 0.163 0.000 1.457 287 G CA 0.468 45.615 45.100 0.079 0.000 0.951 287 G HN 1.289 nan 8.290 nan 0.000 0.731 288 L N -2.934 118.419 121.223 0.216 0.000 2.775 288 L HA 0.909 5.248 4.340 -0.002 0.000 0.263 288 L C -0.593 176.470 176.870 0.321 0.000 1.017 288 L CA -0.340 54.657 54.840 0.262 0.000 0.891 288 L CB 1.528 43.632 42.059 0.075 0.000 1.482 288 L HN 2.270 nan 8.230 nan 0.000 0.410 289 A N 1.075 124.127 122.820 0.386 0.000 2.544 289 A HA 0.744 5.063 4.320 -0.002 0.000 0.291 289 A C -1.822 175.962 177.584 0.333 0.000 1.055 289 A CA -0.740 51.466 52.037 0.283 0.000 0.651 289 A CB 1.908 21.091 19.000 0.305 0.000 1.296 289 A HN 0.855 nan 8.150 nan 0.000 0.431 290 R N 0.898 121.529 120.500 0.218 0.000 2.393 290 R HA 0.606 4.944 4.340 -0.002 0.000 0.315 290 R C -1.627 174.732 176.300 0.099 0.000 0.952 290 R CA -0.367 55.859 56.100 0.209 0.000 0.842 290 R CB 1.413 31.837 30.300 0.206 0.000 1.163 290 R HN 0.547 nan 8.270 nan 0.000 0.450 291 V N 4.807 124.762 119.914 0.069 0.000 2.364 291 V HA 0.186 4.305 4.120 -0.002 0.000 0.272 291 V C -0.418 175.651 176.094 -0.042 0.000 1.036 291 V CA -0.524 61.792 62.300 0.027 0.000 0.880 291 V CB 1.239 33.089 31.823 0.045 0.000 0.991 291 V HN 0.704 nan 8.190 nan 0.000 0.460 292 D N 5.704 126.056 120.400 -0.080 0.000 2.193 292 D HA 0.697 5.336 4.640 -0.002 0.000 0.244 292 D C -0.172 175.984 176.300 -0.240 0.000 1.064 292 D CA -0.079 53.818 54.000 -0.171 0.000 0.845 292 D CB 1.875 42.559 40.800 -0.194 0.000 1.148 292 D HN 0.386 nan 8.370 nan 0.000 0.464 293 M N 0.945 120.370 119.600 -0.291 0.000 2.719 293 M HA 0.539 5.018 4.480 -0.002 0.000 0.291 293 M C -1.018 175.027 176.300 -0.426 0.000 1.264 293 M CA -0.883 54.248 55.300 -0.280 0.000 0.811 293 M CB 1.969 34.508 32.600 -0.101 0.000 1.756 293 M HN 0.122 nan 8.290 nan 0.000 0.464 294 F N 1.394 121.317 119.950 -0.045 0.000 2.458 294 F HA 0.590 5.115 4.527 -0.002 0.000 0.336 294 F C -0.682 175.094 175.800 -0.040 0.000 1.114 294 F CA -0.877 57.092 58.000 -0.052 0.000 0.987 294 F CB 1.283 40.248 39.000 -0.059 0.000 1.130 294 F HN 0.217 nan 8.300 nan 0.000 0.458 295 L N 4.117 125.425 121.223 0.141 0.000 2.265 295 L HA 0.424 4.763 4.340 -0.002 0.000 0.289 295 L C -0.308 176.604 176.870 0.069 0.000 1.033 295 L CA -0.180 54.704 54.840 0.073 0.000 0.814 295 L CB 0.792 42.869 42.059 0.031 0.000 1.203 295 L HN 0.630 nan 8.230 nan 0.000 0.423 296 Q N 2.380 122.210 119.800 0.050 0.000 2.249 296 Q HA 0.152 4.491 4.340 -0.002 0.000 0.226 296 Q C 0.183 176.194 176.000 0.018 0.000 0.983 296 Q CA -0.601 55.218 55.803 0.026 0.000 0.930 296 Q CB 1.047 29.790 28.738 0.009 0.000 1.193 296 Q HN 0.602 nan 8.270 nan 0.000 0.508 297 D N 0.638 121.046 120.400 0.012 0.000 2.178 297 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 297 D C 0.893 177.198 176.300 0.008 0.000 0.980 297 D CA 1.320 55.326 54.000 0.010 0.000 0.842 297 D CB -0.188 40.618 40.800 0.010 0.000 0.948 297 D HN 0.497 nan 8.370 nan 0.000 0.472 298 N N 0.015 118.719 118.700 0.007 0.000 2.573 298 N HA 0.068 4.807 4.740 -0.002 0.000 0.187 298 N C 1.349 176.863 175.510 0.007 0.000 1.107 298 N CA 0.816 53.870 53.050 0.006 0.000 0.918 298 N CB 0.127 38.617 38.487 0.004 0.000 0.966 298 N HN 0.210 nan 8.380 nan 0.000 0.448 299 G N 0.826 109.631 108.800 0.009 0.000 2.159 299 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.256 299 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.256 299 G C 0.149 175.057 174.900 0.012 0.000 0.977 299 G CA -0.006 45.099 45.100 0.009 0.000 0.652 299 G HN 0.473 nan 8.290 nan 0.000 0.531 300 R N 0.176 120.685 120.500 0.014 0.000 2.390 300 R HA 0.583 4.922 4.340 -0.002 0.000 0.291 300 R C 0.058 176.377 176.300 0.031 0.000 1.070 300 R CA -0.620 55.491 56.100 0.018 0.000 1.014 300 R CB 0.203 30.511 30.300 0.013 0.000 1.007 300 R HN 0.224 nan 8.270 nan 0.000 0.466 301 I N 4.927 125.517 120.570 0.033 0.000 2.304 301 I HA 0.189 4.358 4.170 -0.002 0.000 0.291 301 I C -0.547 175.608 176.117 0.064 0.000 1.018 301 I CA -0.644 60.684 61.300 0.047 0.000 1.260 301 I CB 1.701 39.717 38.000 0.028 0.000 1.390 301 I HN 0.281 nan 8.210 nan 0.000 0.475 302 V N 7.077 127.060 119.914 0.116 0.000 2.513 302 V HA 0.326 4.445 4.120 -0.002 0.000 0.299 302 V C 0.148 176.359 176.094 0.195 0.000 1.035 302 V CA -0.843 61.545 62.300 0.146 0.000 0.889 302 V CB 2.051 33.965 31.823 0.150 0.000 0.988 302 V HN 0.529 nan 8.190 nan 0.000 0.440 303 L N 3.422 124.730 121.223 0.142 0.000 2.455 303 L HA 0.159 4.498 4.340 -0.002 0.000 0.272 303 L C 1.217 178.202 176.870 0.192 0.000 1.174 303 L CA 0.227 55.143 54.840 0.126 0.000 0.869 303 L CB 0.970 43.124 42.059 0.158 0.000 1.130 303 L HN 0.925 nan 8.230 nan 0.000 0.474 304 N N 2.833 121.520 118.700 -0.021 0.000 2.324 304 N HA -0.000 4.739 4.740 -0.002 0.000 0.192 304 N C -0.542 175.017 175.510 0.082 0.000 1.046 304 N CA 1.144 54.147 53.050 -0.078 0.000 0.898 304 N CB 0.454 38.481 38.487 -0.768 0.000 1.079 304 N HN 0.775 nan 8.380 nan 0.000 0.456 305 E N -2.222 117.956 120.200 -0.037 0.000 2.432 305 E HA 0.470 4.819 4.350 -0.002 0.000 0.279 305 E C -1.791 174.780 176.600 -0.047 0.000 1.099 305 E CA -1.046 55.329 56.400 -0.042 0.000 0.859 305 E CB 1.436 31.100 29.700 -0.059 0.000 1.402 305 E HN -0.141 nan 8.360 nan 0.000 0.451 306 V N 1.149 121.035 119.914 -0.046 0.000 2.531 306 V HA 0.436 4.555 4.120 -0.002 0.000 0.301 306 V C -1.294 174.791 176.094 -0.015 0.000 1.034 306 V CA -0.944 61.347 62.300 -0.015 0.000 0.865 306 V CB 1.458 33.277 31.823 -0.006 0.000 0.995 306 V HN 0.652 nan 8.190 nan 0.000 0.424 307 N N 2.511 121.214 118.700 0.006 0.000 2.501 307 N HA 0.349 5.088 4.740 -0.002 0.000 0.245 307 N C 0.795 176.320 175.510 0.025 0.000 0.974 307 N CA -0.354 52.699 53.050 0.005 0.000 0.941 307 N CB 1.766 40.246 38.487 -0.011 0.000 1.122 307 N HN 0.578 nan 8.380 nan 0.000 0.507 308 T N 1.302 115.871 114.554 0.026 0.000 2.812 308 T HA 0.010 4.359 4.350 -0.002 0.000 0.264 308 T C 0.355 175.091 174.700 0.059 0.000 1.042 308 T CA 0.912 63.035 62.100 0.037 0.000 1.140 308 T CB -0.068 68.809 68.868 0.015 0.000 0.870 308 T HN 0.279 nan 8.240 nan 0.000 0.445 309 L N 3.913 125.193 121.223 0.095 0.000 2.387 309 L HA 0.397 4.736 4.340 -0.002 0.000 0.259 309 L C -2.393 174.589 176.870 0.186 0.000 1.050 309 L CA -2.401 52.541 54.840 0.169 0.000 0.922 309 L CB 1.311 43.498 42.059 0.214 0.000 1.280 309 L HN -0.070 nan 8.230 nan 0.000 0.449 310 P HA 0.126 nan 4.420 nan 0.000 0.270 310 P C 0.126 177.333 177.300 -0.155 0.000 1.223 310 P CA -0.142 62.860 63.100 -0.163 0.000 0.785 310 P CB 0.636 32.133 31.700 -0.340 0.000 0.923 311 G N 0.250 108.915 108.800 -0.225 0.000 2.491 311 G HA2 0.202 4.161 3.960 -0.002 0.000 0.242 311 G HA3 0.202 4.161 3.960 -0.002 0.000 0.242 311 G C -0.404 174.332 174.900 -0.273 0.000 1.266 311 G CA -0.337 44.684 45.100 -0.133 0.000 0.844 311 G HN 0.370 nan 8.290 nan 0.000 0.571 312 F N 0.456 120.442 119.950 0.061 0.000 2.698 312 F HA 0.189 4.714 4.527 -0.002 0.000 0.304 312 F C 1.933 177.712 175.800 -0.035 0.000 1.108 312 F CA -0.170 57.844 58.000 0.024 0.000 1.263 312 F CB 0.149 39.157 39.000 0.013 0.000 1.013 312 F HN 0.554 nan 8.300 nan 0.000 0.532 313 T N -1.972 112.586 114.554 0.006 0.000 2.680 313 T HA -0.014 4.335 4.350 -0.002 0.000 0.314 313 T C 1.653 176.286 174.700 -0.110 0.000 1.045 313 T CA 0.205 62.238 62.100 -0.113 0.000 1.025 313 T CB 1.050 69.681 68.868 -0.394 0.000 1.000 313 T HN 0.239 nan 8.240 nan 0.000 0.535 314 S N 0.143 115.810 115.700 -0.056 0.000 2.481 314 S HA -0.076 4.393 4.470 -0.002 0.000 0.231 314 S C 1.138 175.805 174.600 0.112 0.000 0.996 314 S CA 0.450 58.688 58.200 0.063 0.000 0.942 314 S CB -0.898 62.383 63.200 0.136 0.000 0.768 314 S HN 0.954 nan 8.310 nan 0.000 0.520 315 Y N 0.022 120.365 120.300 0.072 0.000 2.696 315 Y HA 0.672 5.221 4.550 -0.002 0.000 0.260 315 Y C 0.275 176.209 175.900 0.056 0.000 1.165 315 Y CA -1.471 56.657 58.100 0.046 0.000 1.189 315 Y CB -0.758 37.712 38.460 0.017 0.000 1.180 315 Y HN 0.001 nan 8.280 nan 0.000 0.538 316 S N 1.091 116.695 115.700 -0.160 0.000 2.603 316 S HA 0.239 4.707 4.470 -0.002 0.000 0.268 316 S C 1.128 175.726 174.600 -0.004 0.000 1.317 316 S CA -0.621 57.527 58.200 -0.087 0.000 1.012 316 S CB 1.058 64.187 63.200 -0.118 0.000 0.926 316 S HN 0.542 nan 8.310 nan 0.000 0.539 317 R N 0.180 120.688 120.500 0.014 0.000 2.073 317 R HA -0.067 4.272 4.340 -0.002 0.000 0.229 317 R C 1.862 178.154 176.300 -0.013 0.000 1.120 317 R CA 1.096 57.193 56.100 -0.006 0.000 0.967 317 R CB -0.402 29.884 30.300 -0.023 0.000 0.862 317 R HN 0.718 nan 8.270 nan 0.000 0.436 318 Y N 2.458 122.666 120.300 -0.154 0.000 2.089 318 Y HA -0.087 4.462 4.550 -0.002 0.000 0.282 318 Y C -0.936 174.882 175.900 -0.136 0.000 1.139 318 Y CA 1.112 59.106 58.100 -0.176 0.000 1.123 318 Y CB -1.004 37.298 38.460 -0.264 0.000 0.980 318 Y HN -0.052 nan 8.280 nan 0.000 0.493 319 P HA -0.173 nan 4.420 nan 0.000 0.218 319 P C 1.257 178.575 177.300 0.030 0.000 1.148 319 P CA 2.162 65.345 63.100 0.139 0.000 0.822 319 P CB -0.217 31.569 31.700 0.142 0.000 0.784 320 R N -0.673 119.826 120.500 -0.000 0.000 2.115 320 R HA 0.030 4.369 4.340 -0.002 0.000 0.226 320 R C 2.136 178.398 176.300 -0.063 0.000 1.100 320 R CA 1.224 57.314 56.100 -0.016 0.000 0.980 320 R CB -0.555 29.742 30.300 -0.004 0.000 0.875 320 R HN 0.107 nan 8.270 nan 0.000 0.445 321 M N -0.339 119.186 119.600 -0.125 0.000 2.200 321 M HA -0.114 4.365 4.480 -0.002 0.000 0.265 321 M C 2.048 178.243 176.300 -0.175 0.000 1.066 321 M CA 1.234 56.433 55.300 -0.168 0.000 1.127 321 M CB -0.020 32.438 32.600 -0.235 0.000 1.379 321 M HN 0.196 nan 8.290 nan 0.000 0.420 322 M N -0.118 119.357 119.600 -0.209 0.000 2.132 322 M HA -0.079 4.400 4.480 -0.002 0.000 0.263 322 M C 2.451 178.710 176.300 -0.068 0.000 1.065 322 M CA 1.596 56.802 55.300 -0.155 0.000 1.122 322 M CB -1.332 31.201 32.600 -0.110 0.000 1.365 322 M HN 0.298 nan 8.290 nan 0.000 0.411 323 A N 0.036 122.833 122.820 -0.038 0.000 1.933 323 A HA 0.025 4.344 4.320 -0.002 0.000 0.218 323 A C 2.353 179.923 177.584 -0.024 0.000 1.175 323 A CA 1.878 53.909 52.037 -0.010 0.000 0.628 323 A CB -0.803 18.205 19.000 0.012 0.000 0.814 323 A HN 0.478 nan 8.150 nan 0.000 0.444 324 A N -0.496 122.299 122.820 -0.042 0.000 2.067 324 A HA 0.296 4.615 4.320 -0.002 0.000 0.219 324 A C 2.078 179.636 177.584 -0.044 0.000 1.158 324 A CA 1.507 53.520 52.037 -0.040 0.000 0.661 324 A CB -0.583 18.387 19.000 -0.049 0.000 0.801 324 A HN 1.055 nan 8.150 nan 0.000 0.452 325 A N -1.662 121.125 122.820 -0.055 0.000 2.302 325 A HA 0.445 4.764 4.320 -0.002 0.000 0.219 325 A C 1.585 179.148 177.584 -0.035 0.000 1.243 325 A CA 0.982 52.987 52.037 -0.052 0.000 0.856 325 A CB -0.966 17.990 19.000 -0.073 0.000 0.893 325 A HN 1.781 nan 8.150 nan 0.000 0.491 326 G N -0.745 108.040 108.800 -0.024 0.000 2.157 326 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.248 326 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.248 326 G C 0.011 174.910 174.900 -0.002 0.000 0.979 326 G CA 0.226 45.319 45.100 -0.011 0.000 0.650 326 G HN 0.558 nan 8.290 nan 0.000 0.529 327 I N 2.650 123.219 120.570 -0.002 0.000 2.359 327 I HA 0.436 4.605 4.170 -0.002 0.000 0.284 327 I C 0.842 176.982 176.117 0.038 0.000 1.018 327 I CA -0.343 60.968 61.300 0.018 0.000 1.173 327 I CB 1.397 39.406 38.000 0.015 0.000 1.326 327 I HN 0.281 nan 8.210 nan 0.000 0.462 328 S N 5.080 120.807 115.700 0.045 0.000 2.693 328 S HA 0.338 4.807 4.470 -0.002 0.000 0.276 328 S C 0.928 175.580 174.600 0.087 0.000 1.192 328 S CA -0.736 57.500 58.200 0.060 0.000 0.994 328 S CB 1.759 64.988 63.200 0.048 0.000 1.012 328 S HN 0.513 nan 8.310 nan 0.000 0.550 329 L N 1.797 123.083 121.223 0.105 0.000 2.021 329 L HA 0.037 4.376 4.340 -0.002 0.000 0.215 329 L C -1.002 175.931 176.870 0.105 0.000 1.074 329 L CA 1.968 56.888 54.840 0.133 0.000 0.760 329 L CB -2.026 40.114 42.059 0.134 0.000 0.889 329 L HN 0.591 nan 8.230 nan 0.000 0.433 330 P HA -0.230 nan 4.420 nan 0.000 0.216 330 P C 1.541 178.895 177.300 0.089 0.000 1.153 330 P CA 1.771 64.918 63.100 0.078 0.000 0.858 330 P CB 0.028 31.768 31.700 0.066 0.000 0.789 331 E N -0.654 119.596 120.200 0.082 0.000 2.072 331 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 331 E C 1.988 178.641 176.600 0.089 0.000 0.982 331 E CA 0.598 57.045 56.400 0.080 0.000 0.803 331 E CB -0.578 29.159 29.700 0.062 0.000 0.755 331 E HN 0.091 nan 8.360 nan 0.000 0.453 332 L N 0.924 122.214 121.223 0.112 0.000 2.046 332 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 332 L C 2.388 179.324 176.870 0.110 0.000 1.077 332 L CA 1.198 56.126 54.840 0.146 0.000 0.747 332 L CB -0.235 41.969 42.059 0.242 0.000 0.896 332 L HN 0.329 nan 8.230 nan 0.000 0.432 333 I N -0.005 120.623 120.570 0.096 0.000 2.226 333 I HA -0.350 3.819 4.170 -0.002 0.000 0.245 333 I C 2.138 178.247 176.117 -0.013 0.000 1.100 333 I CA 1.857 63.183 61.300 0.042 0.000 1.374 333 I CB -0.266 37.755 38.000 0.034 0.000 1.057 333 I HN 0.360 nan 8.210 nan 0.000 0.413 334 D N 0.632 121.065 120.400 0.056 0.000 2.123 334 D HA -0.151 4.487 4.640 -0.002 0.000 0.200 334 D C 2.330 178.670 176.300 0.067 0.000 0.976 334 D CA 1.235 55.306 54.000 0.119 0.000 0.831 334 D CB 0.079 40.995 40.800 0.193 0.000 0.974 334 D HN 0.057 nan 8.370 nan 0.000 0.469 335 R N -0.460 120.070 120.500 0.050 0.000 2.127 335 R HA -0.057 4.282 4.340 -0.002 0.000 0.238 335 R C 2.397 178.688 176.300 -0.015 0.000 1.134 335 R CA 0.823 56.940 56.100 0.029 0.000 0.975 335 R CB -0.228 30.097 30.300 0.041 0.000 0.865 335 R HN 0.290 nan 8.270 nan 0.000 0.447 336 L N 0.071 121.259 121.223 -0.060 0.000 2.027 336 L HA -0.171 4.168 4.340 -0.002 0.000 0.206 336 L C 2.267 179.013 176.870 -0.207 0.000 1.074 336 L CA 1.299 56.040 54.840 -0.165 0.000 0.745 336 L CB -0.304 41.571 42.059 -0.308 0.000 0.898 336 L HN 0.167 nan 8.230 nan 0.000 0.433 337 I N -1.112 119.342 120.570 -0.193 0.000 2.179 337 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 337 I C 2.470 178.557 176.117 -0.049 0.000 1.088 337 I CA 1.040 62.248 61.300 -0.153 0.000 1.357 337 I CB -0.342 37.547 38.000 -0.186 0.000 1.051 337 I HN 0.010 nan 8.210 nan 0.000 0.409 338 V N 0.795 120.715 119.914 0.010 0.000 2.287 338 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 338 V C 2.445 178.524 176.094 -0.024 0.000 1.053 338 V CA 1.686 63.998 62.300 0.020 0.000 1.027 338 V CB -0.530 31.315 31.823 0.036 0.000 0.646 338 V HN 0.293 nan 8.190 nan 0.000 0.447 339 L N 0.349 121.545 121.223 -0.045 0.000 2.079 339 L HA -0.157 4.181 4.340 -0.002 0.000 0.210 339 L C 2.562 179.373 176.870 -0.097 0.000 1.081 339 L CA 2.290 57.095 54.840 -0.058 0.000 0.752 339 L CB -1.231 40.795 42.059 -0.053 0.000 0.896 339 L HN 0.315 nan 8.230 nan 0.000 0.433 340 A N -1.222 121.518 122.820 -0.132 0.000 1.969 340 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 340 A C 2.288 179.784 177.584 -0.146 0.000 1.169 340 A CA 1.354 53.278 52.037 -0.188 0.000 0.635 340 A CB -0.514 18.365 19.000 -0.203 0.000 0.810 340 A HN 0.384 nan 8.150 nan 0.000 0.445 341 L N -0.650 120.525 121.223 -0.080 0.000 2.049 341 L HA 0.025 4.364 4.340 -0.002 0.000 0.203 341 L C 2.102 178.949 176.870 -0.038 0.000 1.074 341 L CA 0.709 55.528 54.840 -0.036 0.000 0.749 341 L CB -1.110 40.952 42.059 0.005 0.000 0.907 341 L HN 0.483 nan 8.230 nan 0.000 0.439 342 K N 0.000 120.379 120.400 -0.036 0.000 2.780 342 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 342 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 342 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543