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 1jne_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNLVcYYDSS SYTREGLGKL LNPDLEIALQ FcSHLVYGYA GLRGENLQAY DATA SEQUENCE SMNENLDIYK HQFSEVTSLK RKYPHLKVLL SVGGDHDIDP DHPNKYIDLL DATA SEQUENCE EGEKVRQIGF IRSAYELVKT YGFDGLDLAY QFPKNKPRKV XXXXXXXXXX DATA SEQUENCE XXXXXXXXXI VDPHAALHKE QFTALVRDVK DSLRADGFLL SLTVLPNVNS DATA SEQUENCE TWYFDIPALN GLVDFVNLAT FDFLTPARNP EEADYSAPIY HPDGSKDRLA DATA SEQUENCE HLNADFQVEY WLSQGFPSNK INLGVATYGN AWKLTKDSGL EGVPVVPETS DATA SEQUENCE GPAPEGFQSQ KPGLLSYAEI cGKLSNPQNQ FLKGNESPLR RVSDPTKRFG DATA SEQUENCE GIAYRPVDGQ ITEGIWVSYD DPDSASNKAA YARVKNLGGV ALFDLSYDDF DATA SEQUENCE RGQcSGDKYP ILRAIKYRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 N N 0.877 119.556 118.700 -0.035 0.000 2.508 3 N HA 0.550 5.318 4.740 0.047 0.000 0.285 3 N C -1.150 174.336 175.510 -0.041 0.000 1.144 3 N CA -0.390 52.633 53.050 -0.045 0.000 0.978 3 N CB 1.018 39.382 38.487 -0.206 0.000 1.180 3 N HN 0.566 nan 8.380 nan 0.000 0.484 4 L N 1.822 123.045 121.223 0.000 0.000 2.442 4 L HA 0.321 4.689 4.340 0.047 0.000 0.261 4 L C -1.247 175.626 176.870 0.006 0.000 1.000 4 L CA -0.638 54.206 54.840 0.007 0.000 0.882 4 L CB 1.139 43.221 42.059 0.039 0.000 1.207 4 L HN 0.143 nan 8.230 nan 0.000 0.443 5 V N 3.331 123.217 119.914 -0.047 0.000 2.353 5 V HA 0.185 4.333 4.120 0.047 0.000 0.264 5 V C 0.091 176.183 176.094 -0.004 0.000 1.049 5 V CA -0.349 61.919 62.300 -0.052 0.000 0.896 5 V CB 0.955 32.704 31.823 -0.122 0.000 1.025 5 V HN 0.734 nan 8.190 nan 0.000 0.475 6 c N 6.037 124.620 118.600 -0.029 0.000 2.265 6 c HA 0.491 5.089 4.570 0.047 0.000 0.332 6 c C 0.160 174.197 174.090 -0.088 0.000 1.248 6 c CA -1.087 55.226 56.329 -0.027 0.000 1.727 6 c CB -0.830 41.654 42.510 -0.043 0.000 2.348 6 c HN 0.687 nan 8.230 nan 0.000 0.519 7 Y N 1.724 121.899 120.300 -0.209 0.000 2.346 7 Y HA 0.334 4.910 4.550 0.044 0.000 0.330 7 Y C 0.120 175.989 175.900 -0.052 0.000 1.178 7 Y CA 0.245 58.232 58.100 -0.188 0.000 1.331 7 Y CB 0.302 38.558 38.460 -0.340 0.000 1.253 7 Y HN 0.683 nan 8.280 nan 0.000 0.529 8 Y N 3.681 123.880 120.300 -0.167 0.000 2.363 8 Y HA 0.289 4.862 4.550 0.037 0.000 0.325 8 Y C -1.082 174.608 175.900 -0.350 0.000 0.984 8 Y CA -1.770 56.193 58.100 -0.228 0.000 1.248 8 Y CB 0.710 39.011 38.460 -0.265 0.000 1.116 8 Y HN 0.576 nan 8.280 nan 0.000 0.470 9 D N 3.663 123.688 120.400 -0.625 0.000 2.352 9 D HA 0.068 4.736 4.640 0.047 0.000 0.245 9 D C 0.917 176.637 176.300 -0.967 0.000 1.224 9 D CA 0.461 54.067 54.000 -0.657 0.000 0.879 9 D CB 1.166 41.817 40.800 -0.248 0.000 1.057 9 D HN 0.652 nan 8.370 nan 0.000 0.491 10 S N 1.826 116.853 115.700 -1.123 0.000 2.469 10 S HA -0.204 4.295 4.470 0.047 0.000 0.238 10 S C 1.875 176.259 174.600 -0.359 0.000 0.998 10 S CA 0.918 58.517 58.200 -1.002 0.000 0.957 10 S CB -0.438 62.318 63.200 -0.741 0.000 0.764 10 S HN 0.450 nan 8.310 nan 0.000 0.514 11 S N 2.604 118.164 115.700 -0.233 0.000 2.442 11 S HA -0.154 4.345 4.470 0.047 0.000 0.236 11 S C 1.966 176.544 174.600 -0.038 0.000 1.007 11 S CA 1.141 59.306 58.200 -0.059 0.000 0.965 11 S CB -1.082 62.130 63.200 0.019 0.000 0.773 11 S HN 0.823 nan 8.310 nan 0.000 0.504 12 S N 0.274 115.900 115.700 -0.124 0.000 2.447 12 S HA -0.144 4.355 4.470 0.047 0.000 0.233 12 S C 1.599 176.208 174.600 0.016 0.000 1.006 12 S CA 0.644 58.801 58.200 -0.071 0.000 0.957 12 S CB -1.083 62.032 63.200 -0.141 0.000 0.773 12 S HN 0.618 nan 8.310 nan 0.000 0.507 13 Y N 3.520 123.788 120.300 -0.053 0.000 2.207 13 Y HA -0.157 4.440 4.550 0.078 0.000 0.287 13 Y C 2.451 178.357 175.900 0.008 0.000 1.156 13 Y CA 1.917 60.022 58.100 0.008 0.000 1.182 13 Y CB -0.409 38.069 38.460 0.030 0.000 0.979 13 Y HN 0.543 nan 8.280 nan 0.000 0.521 14 T N -1.880 112.771 114.554 0.162 0.000 3.145 14 T HA 0.289 4.668 4.350 0.047 0.000 0.255 14 T C 0.462 175.193 174.700 0.051 0.000 1.039 14 T CA -0.484 61.684 62.100 0.113 0.000 0.928 14 T CB -0.218 68.730 68.868 0.134 0.000 1.029 14 T HN 0.037 nan 8.240 nan 0.000 0.554 15 R N 1.849 122.370 120.500 0.035 0.000 2.643 15 R HA 0.273 4.642 4.340 0.047 0.000 0.270 15 R C 0.088 176.409 176.300 0.035 0.000 1.061 15 R CA -0.282 55.845 56.100 0.045 0.000 1.107 15 R CB 0.433 30.770 30.300 0.061 0.000 0.999 15 R HN 0.339 nan 8.270 nan 0.000 0.460 16 E N 0.931 121.156 120.200 0.043 0.000 2.313 16 E HA 0.234 4.612 4.350 0.047 0.000 0.272 16 E C 0.832 177.456 176.600 0.039 0.000 1.038 16 E CA 0.322 56.741 56.400 0.032 0.000 0.863 16 E CB 1.426 31.143 29.700 0.029 0.000 1.060 16 E HN 0.783 nan 8.360 nan 0.000 0.402 17 G N 1.826 110.642 108.800 0.027 0.000 2.547 17 G HA2 -0.342 3.647 3.960 0.047 0.000 0.271 17 G HA3 -0.342 3.647 3.960 0.047 0.000 0.271 17 G C 0.906 175.832 174.900 0.043 0.000 1.209 17 G CA 0.201 45.318 45.100 0.027 0.000 0.959 17 G HN 0.507 nan 8.290 nan 0.000 0.563 18 L N 1.629 122.871 121.223 0.033 0.000 2.265 18 L HA 0.078 4.447 4.340 0.047 0.000 0.215 18 L C 3.059 179.964 176.870 0.059 0.000 1.117 18 L CA 1.519 56.366 54.840 0.011 0.000 0.782 18 L CB -0.702 41.334 42.059 -0.039 0.000 0.914 18 L HN 0.737 nan 8.230 nan 0.000 0.441 19 G N -0.393 108.470 108.800 0.106 0.000 2.650 19 G HA2 -0.144 3.845 3.960 0.047 0.000 0.214 19 G HA3 -0.144 3.845 3.960 0.047 0.000 0.214 19 G C 0.828 175.880 174.900 0.253 0.000 1.136 19 G CA -0.289 44.921 45.100 0.183 0.000 0.789 19 G HN 0.189 nan 8.290 nan 0.000 0.536 20 K N 0.447 120.955 120.400 0.180 0.000 2.416 20 K HA 0.210 4.559 4.320 0.047 0.000 0.283 20 K C -0.989 175.660 176.600 0.082 0.000 1.037 20 K CA -0.514 55.825 56.287 0.085 0.000 0.995 20 K CB 0.381 32.883 32.500 0.002 0.000 0.938 20 K HN 0.057 nan 8.250 nan 0.000 0.475 21 L N 7.398 128.545 121.223 -0.126 0.000 2.337 21 L HA 0.320 4.688 4.340 0.047 0.000 0.269 21 L C -1.065 175.640 176.870 -0.275 0.000 1.018 21 L CA -0.294 54.308 54.840 -0.397 0.000 0.876 21 L CB 0.618 42.366 42.059 -0.518 0.000 1.236 21 L HN 0.616 nan 8.230 nan 0.000 0.436 22 L N 3.047 124.106 121.223 -0.273 0.000 2.469 22 L HA 0.398 4.766 4.340 0.047 0.000 0.253 22 L C 1.190 178.000 176.870 -0.100 0.000 1.143 22 L CA -0.770 53.913 54.840 -0.261 0.000 0.804 22 L CB 0.511 42.430 42.059 -0.234 0.000 1.214 22 L HN 0.510 nan 8.230 nan 0.000 0.476 23 N N 0.654 119.367 118.700 0.021 0.000 2.188 23 N HA -0.082 4.686 4.740 0.047 0.000 0.184 23 N C -1.139 174.358 175.510 -0.021 0.000 1.018 23 N CA 1.114 54.168 53.050 0.006 0.000 0.858 23 N CB -1.174 37.358 38.487 0.076 0.000 0.989 23 N HN 0.394 nan 8.380 nan 0.000 0.426 24 P HA -0.060 nan 4.420 nan 0.000 0.215 24 P C 0.794 178.109 177.300 0.027 0.000 1.153 24 P CA 1.220 64.331 63.100 0.018 0.000 0.853 24 P CB 0.099 31.815 31.700 0.026 0.000 0.788 25 D N -1.048 119.354 120.400 0.004 0.000 2.144 25 D HA -0.098 4.571 4.640 0.047 0.000 0.200 25 D C 1.854 178.185 176.300 0.052 0.000 0.978 25 D CA 0.693 54.717 54.000 0.041 0.000 0.833 25 D CB -0.696 40.078 40.800 -0.042 0.000 0.961 25 D HN 0.024 nan 8.370 nan 0.000 0.470 26 L N 1.422 122.593 121.223 -0.085 0.000 2.046 26 L HA -0.129 4.240 4.340 0.047 0.000 0.208 26 L C 1.918 178.704 176.870 -0.140 0.000 1.077 26 L CA 1.810 56.559 54.840 -0.151 0.000 0.747 26 L CB -0.495 41.368 42.059 -0.326 0.000 0.896 26 L HN -0.052 nan 8.230 nan 0.000 0.432 27 E N -0.583 119.561 120.200 -0.093 0.000 2.153 27 E HA -0.205 4.174 4.350 0.047 0.000 0.194 27 E C 2.229 178.765 176.600 -0.107 0.000 0.988 27 E CA 1.247 57.587 56.400 -0.099 0.000 0.811 27 E CB -0.153 29.558 29.700 0.018 0.000 0.746 27 E HN 0.631 nan 8.360 nan 0.000 0.466 28 I N 0.719 121.290 120.570 0.002 0.000 2.361 28 I HA -0.264 3.934 4.170 0.047 0.000 0.251 28 I C 2.406 178.445 176.117 -0.129 0.000 1.133 28 I CA 0.892 62.216 61.300 0.040 0.000 1.413 28 I CB -0.232 37.923 38.000 0.259 0.000 1.073 28 I HN 0.096 nan 8.210 nan 0.000 0.424 29 A N 0.604 123.196 122.820 -0.381 0.000 2.070 29 A HA -0.103 4.245 4.320 0.047 0.000 0.220 29 A C 2.183 179.567 177.584 -0.334 0.000 1.159 29 A CA 1.102 52.779 52.037 -0.601 0.000 0.656 29 A CB -0.694 17.802 19.000 -0.839 0.000 0.800 29 A HN 0.437 nan 8.150 nan 0.000 0.453 30 L N 0.025 120.998 121.223 -0.416 0.000 2.622 30 L HA -0.128 4.240 4.340 0.047 0.000 0.233 30 L C 2.315 178.872 176.870 -0.522 0.000 1.156 30 L CA 0.939 55.442 54.840 -0.561 0.000 0.866 30 L CB -0.407 41.047 42.059 -1.009 0.000 0.980 30 L HN 0.723 nan 8.230 nan 0.000 0.448 31 Q N -1.441 118.060 119.800 -0.497 0.000 2.403 31 Q HA -0.004 4.364 4.340 0.047 0.000 0.203 31 Q C 0.981 176.600 176.000 -0.635 0.000 0.932 31 Q CA 0.584 56.080 55.803 -0.511 0.000 0.945 31 Q CB 0.170 28.580 28.738 -0.547 0.000 1.045 31 Q HN 0.370 nan 8.270 nan 0.000 0.511 32 F N -0.151 119.725 119.950 -0.124 0.000 2.711 32 F HA 0.271 4.825 4.527 0.044 0.000 0.296 32 F C 0.771 176.518 175.800 -0.088 0.000 1.096 32 F CA -0.903 57.047 58.000 -0.084 0.000 1.280 32 F CB 0.379 39.329 39.000 -0.084 0.000 1.060 32 F HN 0.006 nan 8.300 nan 0.000 0.608 33 c N 1.383 119.989 118.600 0.010 0.000 2.527 33 c HA 0.342 4.941 4.570 0.047 0.000 0.396 33 c C 1.991 176.073 174.090 -0.014 0.000 1.289 33 c CA 0.016 56.338 56.329 -0.011 0.000 2.047 33 c CB 0.659 43.123 42.510 -0.077 0.000 2.568 33 c HN 0.565 nan 8.230 nan 0.000 0.573 34 S N 0.897 116.628 115.700 0.053 0.000 2.470 34 S HA 0.069 4.568 4.470 0.047 0.000 0.222 34 S C 0.078 174.665 174.600 -0.022 0.000 1.024 34 S CA 0.527 58.759 58.200 0.053 0.000 0.931 34 S CB -0.135 63.153 63.200 0.146 0.000 0.791 34 S HN 0.886 nan 8.310 nan 0.000 0.513 35 H N -0.120 118.915 119.070 -0.058 0.000 2.806 35 H HA 0.746 5.330 4.556 0.046 0.000 0.367 35 H C -1.434 173.848 175.328 -0.077 0.000 1.136 35 H CA -0.858 55.164 56.048 -0.044 0.000 1.178 35 H CB 1.557 31.297 29.762 -0.036 0.000 1.718 35 H HN 0.189 nan 8.280 nan 0.000 0.540 36 L N 2.642 123.892 121.223 0.045 0.000 2.341 36 L HA 0.643 5.011 4.340 0.047 0.000 0.278 36 L C -1.352 175.499 176.870 -0.032 0.000 1.005 36 L CA -0.647 54.175 54.840 -0.029 0.000 0.818 36 L CB 1.529 43.557 42.059 -0.052 0.000 1.259 36 L HN 0.499 nan 8.230 nan 0.000 0.418 37 V N 5.502 125.298 119.914 -0.197 0.000 2.407 37 V HA 0.285 4.434 4.120 0.047 0.000 0.291 37 V C -0.826 175.151 176.094 -0.194 0.000 1.018 37 V CA -0.619 61.488 62.300 -0.323 0.000 0.842 37 V CB 1.144 32.381 31.823 -0.977 0.000 0.996 37 V HN 0.673 nan 8.190 nan 0.000 0.426 38 Y N 3.641 123.874 120.300 -0.112 0.000 2.365 38 Y HA 0.627 5.210 4.550 0.055 0.000 0.340 38 Y C 0.765 176.492 175.900 -0.288 0.000 1.016 38 Y CA -0.053 58.034 58.100 -0.021 0.000 1.196 38 Y CB 1.065 39.692 38.460 0.278 0.000 1.167 38 Y HN 0.721 nan 8.280 nan 0.000 0.509 39 G N 4.773 113.293 108.800 -0.467 0.000 2.453 39 G HA2 0.515 4.504 3.960 0.047 0.000 0.323 39 G HA3 0.515 4.504 3.960 0.047 0.000 0.323 39 G C -2.301 172.293 174.900 -0.511 0.000 1.198 39 G CA -0.544 43.940 45.100 -1.026 0.000 0.959 39 G HN 0.603 nan 8.290 nan 0.000 0.482 40 Y N 0.074 120.386 120.300 0.021 0.000 2.421 40 Y HA 0.592 5.168 4.550 0.043 0.000 0.339 40 Y C 0.613 176.543 175.900 0.051 0.000 0.996 40 Y CA -0.722 57.413 58.100 0.058 0.000 1.046 40 Y CB 2.179 40.661 38.460 0.037 0.000 1.226 40 Y HN 0.822 nan 8.280 nan 0.000 0.445 41 A N 1.661 124.583 122.820 0.171 0.000 2.346 41 A HA 0.758 5.106 4.320 0.047 0.000 0.252 41 A C 0.533 178.152 177.584 0.058 0.000 1.089 41 A CA 0.518 52.580 52.037 0.041 0.000 0.797 41 A CB -0.007 18.993 19.000 0.000 0.000 1.047 41 A HN 0.934 nan 8.150 nan 0.000 0.494 42 G N -1.177 107.568 108.800 -0.091 0.000 2.949 42 G HA2 0.571 4.560 3.960 0.047 0.000 0.285 42 G HA3 0.571 4.560 3.960 0.047 0.000 0.285 42 G C -1.196 173.885 174.900 0.301 0.000 1.395 42 G CA -0.863 44.296 45.100 0.098 0.000 0.901 42 G HN 0.679 nan 8.290 nan 0.000 0.519 43 L N 0.758 122.172 121.223 0.319 0.000 2.307 43 L HA 0.486 4.854 4.340 0.047 0.000 0.284 43 L C 0.371 177.333 176.870 0.153 0.000 1.023 43 L CA -0.806 54.140 54.840 0.176 0.000 0.810 43 L CB 1.757 43.663 42.059 -0.256 0.000 1.231 43 L HN 0.384 nan 8.230 nan 0.000 0.423 44 R N 1.676 122.138 120.500 -0.064 0.000 2.442 44 R HA 0.097 4.465 4.340 0.047 0.000 0.291 44 R C 1.191 177.302 176.300 -0.315 0.000 1.069 44 R CA 0.099 55.964 56.100 -0.391 0.000 1.022 44 R CB 0.698 30.736 30.300 -0.437 0.000 0.976 44 R HN 0.895 nan 8.270 nan 0.000 0.443 45 G N 2.465 110.988 108.800 -0.461 0.000 2.559 45 G HA2 -0.235 3.754 3.960 0.047 0.000 0.216 45 G HA3 -0.235 3.754 3.960 0.047 0.000 0.216 45 G C 1.115 175.654 174.900 -0.601 0.000 1.126 45 G CA 0.220 44.839 45.100 -0.801 0.000 0.778 45 G HN 0.741 nan 8.290 nan 0.000 0.543 46 E N 1.214 121.183 120.200 -0.384 0.000 2.318 46 E HA -0.035 4.343 4.350 0.047 0.000 0.193 46 E C 1.162 177.680 176.600 -0.136 0.000 0.998 46 E CA 1.236 57.510 56.400 -0.209 0.000 0.859 46 E CB -0.148 29.466 29.700 -0.144 0.000 0.812 46 E HN 0.549 nan 8.360 nan 0.000 0.492 47 N N -0.045 118.573 118.700 -0.137 0.000 1.958 47 N HA 0.052 4.820 4.740 0.047 0.000 0.223 47 N C 0.275 175.754 175.510 -0.052 0.000 1.395 47 N CA 0.202 53.209 53.050 -0.073 0.000 0.737 47 N CB -0.474 37.986 38.487 -0.046 0.000 1.155 47 N HN 0.103 nan 8.380 nan 0.000 0.529 48 L N -0.506 120.662 121.223 -0.091 0.000 4.001 48 L HA -0.302 4.066 4.340 0.047 0.000 0.413 48 L C -0.306 176.609 176.870 0.074 0.000 1.185 48 L CA 0.759 55.558 54.840 -0.068 0.000 0.963 48 L CB -2.158 39.837 42.059 -0.106 0.000 1.976 48 L HN 0.408 nan 8.230 nan 0.000 0.939 49 Q N 0.200 120.049 119.800 0.081 0.000 2.382 49 Q HA 0.626 4.994 4.340 0.047 0.000 0.229 49 Q C 0.713 176.867 176.000 0.257 0.000 1.006 49 Q CA 0.213 56.118 55.803 0.171 0.000 0.916 49 Q CB 1.034 29.825 28.738 0.088 0.000 1.235 49 Q HN 0.397 nan 8.270 nan 0.000 0.512 50 A N 1.632 124.591 122.820 0.233 0.000 2.388 50 A HA 0.439 4.787 4.320 0.047 0.000 0.257 50 A C -1.043 176.719 177.584 0.297 0.000 1.095 50 A CA 0.002 52.183 52.037 0.240 0.000 0.791 50 A CB 0.010 19.018 19.000 0.012 0.000 1.029 50 A HN 0.620 nan 8.150 nan 0.000 0.489 51 Y N 0.198 120.548 120.300 0.082 0.000 2.592 51 Y HA 0.621 5.201 4.550 0.049 0.000 0.334 51 Y C -0.309 175.665 175.900 0.124 0.000 1.136 51 Y CA -0.878 57.277 58.100 0.092 0.000 1.042 51 Y CB 0.606 39.112 38.460 0.077 0.000 1.325 51 Y HN 0.674 nan 8.280 nan 0.000 0.457 52 S N 3.248 118.895 115.700 -0.088 0.000 2.531 52 S HA 0.239 4.738 4.470 0.047 0.000 0.279 52 S C 0.531 174.910 174.600 -0.368 0.000 1.305 52 S CA -0.499 57.614 58.200 -0.145 0.000 1.058 52 S CB 0.063 63.224 63.200 -0.066 0.000 0.899 52 S HN 0.785 nan 8.310 nan 0.000 0.493 53 M N 3.920 123.322 119.600 -0.331 0.000 2.563 53 M HA 0.177 4.685 4.480 0.047 0.000 0.231 53 M C 0.503 176.781 176.300 -0.036 0.000 1.136 53 M CA 0.146 55.322 55.300 -0.208 0.000 1.026 53 M CB -0.352 32.180 32.600 -0.113 0.000 1.597 53 M HN 0.530 nan 8.290 nan 0.000 0.495 54 N N 0.849 119.513 118.700 -0.060 0.000 2.700 54 N HA 0.111 4.879 4.740 0.047 0.000 0.242 54 N C 0.134 175.589 175.510 -0.090 0.000 1.541 54 N CA 0.048 53.075 53.050 -0.038 0.000 0.764 54 N CB 0.458 38.922 38.487 -0.039 0.000 1.319 54 N HN 0.164 nan 8.380 nan 0.000 0.518 55 E N 0.127 120.316 120.200 -0.018 0.000 2.086 55 E HA -0.273 4.106 4.350 0.047 0.000 0.200 55 E C 1.067 177.730 176.600 0.105 0.000 1.012 55 E CA 1.328 57.734 56.400 0.011 0.000 0.812 55 E CB 0.079 29.910 29.700 0.218 0.000 0.743 55 E HN 0.456 nan 8.360 nan 0.000 0.453 56 N N 0.631 119.419 118.700 0.147 0.000 2.091 56 N HA -0.203 4.566 4.740 0.047 0.000 0.193 56 N C 1.705 177.218 175.510 0.005 0.000 1.021 56 N CA 1.118 54.248 53.050 0.132 0.000 0.862 56 N CB -0.084 38.423 38.487 0.033 0.000 1.018 56 N HN 0.113 nan 8.380 nan 0.000 0.429 57 L N -0.045 121.120 121.223 -0.096 0.000 2.084 57 L HA 0.080 4.448 4.340 0.047 0.000 0.202 57 L C 1.322 177.996 176.870 -0.326 0.000 1.074 57 L CA 1.621 56.345 54.840 -0.193 0.000 0.757 57 L CB -0.676 41.273 42.059 -0.182 0.000 0.918 57 L HN 0.040 nan 8.230 nan 0.000 0.444 58 D N -0.297 119.827 120.400 -0.460 0.000 2.144 58 D HA -0.122 4.546 4.640 0.047 0.000 0.199 58 D C 2.158 177.879 176.300 -0.965 0.000 0.984 58 D CA 1.971 55.416 54.000 -0.926 0.000 0.834 58 D CB 0.229 40.109 40.800 -1.533 0.000 0.955 58 D HN 0.457 nan 8.370 nan 0.000 0.465 59 I N -1.674 118.480 120.570 -0.694 0.000 3.366 59 I HA -0.062 4.137 4.170 0.047 0.000 0.267 59 I C 1.592 177.324 176.117 -0.642 0.000 1.149 59 I CA -0.027 60.883 61.300 -0.650 0.000 1.436 59 I CB 0.122 37.709 38.000 -0.689 0.000 1.379 59 I HN -0.144 nan 8.210 nan 0.000 0.460 60 Y N 1.501 121.634 120.300 -0.278 0.000 2.439 60 Y HA -0.015 4.561 4.550 0.044 0.000 0.292 60 Y C 1.514 177.155 175.900 -0.432 0.000 1.130 60 Y CA 0.862 58.783 58.100 -0.298 0.000 1.254 60 Y CB 0.002 38.364 38.460 -0.163 0.000 1.000 60 Y HN 0.008 nan 8.280 nan 0.000 0.554 61 K N -0.613 119.630 120.400 -0.262 0.000 2.440 61 K HA 0.119 4.467 4.320 0.047 0.000 0.206 61 K C -0.655 175.844 176.600 -0.167 0.000 1.025 61 K CA 0.021 56.181 56.287 -0.212 0.000 1.135 61 K CB 0.202 32.640 32.500 -0.103 0.000 0.856 61 K HN 0.289 nan 8.250 nan 0.000 0.502 62 H N -0.428 118.578 119.070 -0.107 0.000 2.958 62 H HA -0.193 4.391 4.556 0.047 0.000 0.274 62 H C 1.356 176.616 175.328 -0.114 0.000 1.184 62 H CA 1.019 57.014 56.048 -0.089 0.000 1.143 62 H CB -1.353 28.390 29.762 -0.031 0.000 1.297 62 H HN 0.311 nan 8.280 nan 0.000 0.356 63 Q N -0.161 119.558 119.800 -0.134 0.000 2.123 63 Q HA -0.030 4.338 4.340 0.047 0.000 0.199 63 Q C 1.834 177.871 176.000 0.063 0.000 0.966 63 Q CA 1.402 57.166 55.803 -0.065 0.000 0.845 63 Q CB -0.236 28.410 28.738 -0.153 0.000 0.907 63 Q HN 0.331 nan 8.270 nan 0.000 0.439 64 F N 0.371 120.193 119.950 -0.213 0.000 2.043 64 F HA -0.230 4.327 4.527 0.050 0.000 0.297 64 F C 2.597 178.200 175.800 -0.329 0.000 1.121 64 F CA 1.693 59.416 58.000 -0.462 0.000 1.199 64 F CB -1.429 37.191 39.000 -0.634 0.000 0.968 64 F HN 0.267 nan 8.300 nan 0.000 0.478 65 S N -0.926 114.803 115.700 0.049 0.000 2.461 65 S HA -0.068 4.430 4.470 0.047 0.000 0.228 65 S C 1.706 176.291 174.600 -0.025 0.000 1.005 65 S CA 0.580 58.767 58.200 -0.022 0.000 0.942 65 S CB -0.313 62.924 63.200 0.062 0.000 0.776 65 S HN 0.291 nan 8.310 nan 0.000 0.514 66 E N 1.570 121.783 120.200 0.022 0.000 2.077 66 E HA -0.056 4.322 4.350 0.047 0.000 0.193 66 E C 2.236 178.840 176.600 0.007 0.000 0.989 66 E CA 1.094 57.504 56.400 0.017 0.000 0.800 66 E CB -0.549 29.174 29.700 0.039 0.000 0.746 66 E HN 0.496 nan 8.360 nan 0.000 0.452 67 V N 1.357 121.293 119.914 0.036 0.000 2.323 67 V HA -0.198 3.950 4.120 0.047 0.000 0.244 67 V C 2.684 178.746 176.094 -0.052 0.000 1.041 67 V CA 2.122 64.441 62.300 0.032 0.000 1.025 67 V CB -1.037 30.922 31.823 0.227 0.000 0.656 67 V HN 0.418 nan 8.190 nan 0.000 0.451 68 T N -0.842 113.606 114.554 -0.178 0.000 2.915 68 T HA -0.153 4.225 4.350 0.047 0.000 0.269 68 T C 1.852 176.478 174.700 -0.123 0.000 1.071 68 T CA 1.482 63.441 62.100 -0.236 0.000 1.132 68 T CB -0.564 68.013 68.868 -0.485 0.000 0.878 68 T HN 0.588 nan 8.240 nan 0.000 0.479 69 S N 1.329 116.975 115.700 -0.089 0.000 2.555 69 S HA 0.152 4.650 4.470 0.047 0.000 0.230 69 S C 1.887 176.475 174.600 -0.020 0.000 0.978 69 S CA 0.074 58.241 58.200 -0.056 0.000 0.934 69 S CB -0.978 62.192 63.200 -0.051 0.000 0.766 69 S HN 0.542 nan 8.310 nan 0.000 0.533 70 L N 0.624 121.849 121.223 0.004 0.000 2.353 70 L HA -0.047 4.321 4.340 0.047 0.000 0.220 70 L C 2.444 179.398 176.870 0.139 0.000 1.133 70 L CA 1.072 55.963 54.840 0.085 0.000 0.798 70 L CB -0.441 41.662 42.059 0.074 0.000 0.922 70 L HN 0.387 nan 8.230 nan 0.000 0.445 71 K N -0.015 120.416 120.400 0.052 0.000 2.280 71 K HA -0.160 4.188 4.320 0.047 0.000 0.202 71 K C 2.086 178.688 176.600 0.002 0.000 1.047 71 K CA 0.935 57.248 56.287 0.043 0.000 0.942 71 K CB -0.102 32.397 32.500 -0.001 0.000 0.739 71 K HN 0.331 nan 8.250 nan 0.000 0.457 72 R N 0.932 121.417 120.500 -0.025 0.000 2.148 72 R HA -0.070 4.298 4.340 0.047 0.000 0.227 72 R C 1.866 178.094 176.300 -0.120 0.000 1.103 72 R CA 1.132 57.193 56.100 -0.065 0.000 0.983 72 R CB 0.025 30.287 30.300 -0.063 0.000 0.874 72 R HN 0.140 nan 8.270 nan 0.000 0.451 73 K N -0.732 119.572 120.400 -0.160 0.000 2.262 73 K HA 0.008 4.356 4.320 0.047 0.000 0.200 73 K C -0.172 175.976 176.600 -0.754 0.000 1.049 73 K CA 0.687 56.711 56.287 -0.439 0.000 0.979 73 K CB 0.513 32.703 32.500 -0.516 0.000 0.773 73 K HN 0.150 nan 8.250 nan 0.000 0.474 74 Y N 0.505 120.767 120.300 -0.063 0.000 2.787 74 Y HA 0.227 4.805 4.550 0.048 0.000 0.352 74 Y C -2.130 173.730 175.900 -0.067 0.000 1.027 74 Y CA -2.295 55.770 58.100 -0.059 0.000 1.219 74 Y CB 1.251 39.676 38.460 -0.058 0.000 1.110 74 Y HN -0.011 nan 8.280 nan 0.000 0.614 75 P HA -0.116 nan 4.420 nan 0.000 0.230 75 P C 0.991 178.200 177.300 -0.151 0.000 1.158 75 P CA 1.538 64.572 63.100 -0.111 0.000 0.769 75 P CB 0.330 31.913 31.700 -0.194 0.000 0.807 76 H N -1.631 117.447 119.070 0.015 0.000 2.592 76 H HA 0.175 4.759 4.556 0.047 0.000 0.265 76 H C 0.775 176.074 175.328 -0.048 0.000 0.955 76 H CA -0.398 55.642 56.048 -0.014 0.000 1.175 76 H CB -0.096 29.657 29.762 -0.014 0.000 1.433 76 H HN 0.116 nan 8.280 nan 0.000 0.537 77 L N 2.672 123.943 121.223 0.079 0.000 2.540 77 L HA 0.039 4.407 4.340 0.047 0.000 0.276 77 L C -0.021 176.817 176.870 -0.054 0.000 1.212 77 L CA 0.279 55.112 54.840 -0.012 0.000 0.893 77 L CB 0.403 42.463 42.059 0.002 0.000 1.138 77 L HN -0.202 nan 8.230 nan 0.000 0.491 78 K N 4.891 125.198 120.400 -0.154 0.000 2.185 78 K HA 0.505 4.853 4.320 0.047 0.000 0.269 78 K C -1.217 175.386 176.600 0.005 0.000 0.987 78 K CA -0.572 55.652 56.287 -0.105 0.000 0.865 78 K CB 1.913 34.260 32.500 -0.254 0.000 1.090 78 K HN 0.429 nan 8.250 nan 0.000 0.450 79 V N 4.845 124.800 119.914 0.069 0.000 2.409 79 V HA 0.378 4.526 4.120 0.047 0.000 0.291 79 V C -0.384 175.854 176.094 0.241 0.000 1.020 79 V CA -0.911 61.467 62.300 0.131 0.000 0.848 79 V CB 1.338 33.209 31.823 0.081 0.000 0.990 79 V HN 0.524 nan 8.190 nan 0.000 0.430 80 L N 4.656 126.000 121.223 0.203 0.000 2.313 80 L HA 0.669 5.037 4.340 0.047 0.000 0.268 80 L C -0.547 176.249 176.870 -0.124 0.000 1.010 80 L CA -0.620 54.270 54.840 0.084 0.000 0.814 80 L CB 1.710 43.799 42.059 0.050 0.000 1.304 80 L HN 0.538 nan 8.230 nan 0.000 0.441 81 L N 0.273 121.160 121.223 -0.559 0.000 2.307 81 L HA 0.682 5.050 4.340 0.047 0.000 0.284 81 L C -0.248 176.428 176.870 -0.324 0.000 1.023 81 L CA 0.239 54.599 54.840 -0.801 0.000 0.810 81 L CB 1.633 42.732 42.059 -1.600 0.000 1.231 81 L HN 0.554 nan 8.230 nan 0.000 0.423 82 S N 3.863 119.481 115.700 -0.137 0.000 2.475 82 S HA 0.761 5.260 4.470 0.047 0.000 0.298 82 S C -0.880 173.845 174.600 0.208 0.000 1.119 82 S CA -0.589 57.682 58.200 0.118 0.000 1.085 82 S CB 1.092 64.480 63.200 0.312 0.000 1.028 82 S HN 0.487 nan 8.310 nan 0.000 0.489 83 V N 5.354 125.421 119.914 0.255 0.000 2.398 83 V HA 0.740 4.888 4.120 0.047 0.000 0.286 83 V C 1.303 177.575 176.094 0.296 0.000 1.026 83 V CA 0.583 63.051 62.300 0.281 0.000 0.868 83 V CB 0.279 32.290 31.823 0.313 0.000 0.982 83 V HN 1.325 nan 8.190 nan 0.000 0.443 84 G N 4.038 112.987 108.800 0.247 0.000 3.226 84 G HA2 0.101 4.089 3.960 0.047 0.000 0.270 84 G HA3 0.101 4.089 3.960 0.047 0.000 0.270 84 G C 1.085 175.906 174.900 -0.131 0.000 1.592 84 G CA 0.288 45.419 45.100 0.051 0.000 1.055 84 G HN 2.281 nan 8.290 nan 0.000 0.582 85 G N 0.048 108.733 108.800 -0.192 0.000 2.168 85 G HA2 0.057 4.045 3.960 0.047 0.000 0.257 85 G HA3 0.057 4.045 3.960 0.047 0.000 0.257 85 G C 0.624 175.352 174.900 -0.287 0.000 0.997 85 G CA 1.524 46.410 45.100 -0.357 0.000 0.708 85 G HN 2.232 nan 8.290 nan 0.000 0.520 86 D N -2.000 118.247 120.400 -0.254 0.000 3.077 86 D HA -0.142 4.526 4.640 0.047 0.000 0.212 86 D C 0.804 176.954 176.300 -0.251 0.000 1.125 86 D CA 1.559 55.421 54.000 -0.230 0.000 0.970 86 D CB -1.474 39.207 40.800 -0.198 0.000 1.110 86 D HN 0.787 nan 8.370 nan 0.000 0.419 87 H N -0.611 118.261 119.070 -0.330 0.000 2.622 87 H HA 0.041 4.622 4.556 0.042 0.000 0.269 87 H C 0.423 175.709 175.328 -0.069 0.000 0.977 87 H CA 0.024 55.954 56.048 -0.197 0.000 1.179 87 H CB 0.790 30.412 29.762 -0.234 0.000 1.458 87 H HN -0.002 nan 8.280 nan 0.000 0.531 88 D N 1.636 122.051 120.400 0.025 0.000 2.494 88 D HA 0.129 4.798 4.640 0.047 0.000 0.217 88 D C -0.271 176.066 176.300 0.061 0.000 1.153 88 D CA -0.248 53.809 54.000 0.095 0.000 0.954 88 D CB -0.532 40.385 40.800 0.196 0.000 1.034 88 D HN 0.220 nan 8.370 nan 0.000 0.518 89 I N 2.535 123.134 120.570 0.049 0.000 2.306 89 I HA 0.207 4.405 4.170 0.047 0.000 0.288 89 I C 0.056 176.213 176.117 0.067 0.000 1.036 89 I CA -0.442 60.873 61.300 0.025 0.000 1.221 89 I CB 1.055 39.045 38.000 -0.017 0.000 1.385 89 I HN 0.062 nan 8.210 nan 0.000 0.472 90 D N 9.122 129.569 120.400 0.078 0.000 2.363 90 D HA 0.247 4.915 4.640 0.047 0.000 0.258 90 D C -1.782 174.554 176.300 0.060 0.000 1.259 90 D CA -1.792 52.272 54.000 0.106 0.000 0.921 90 D CB 1.828 42.738 40.800 0.184 0.000 1.201 90 D HN 0.171 nan 8.370 nan 0.000 0.524 91 P HA -0.013 nan 4.420 nan 0.000 0.223 91 P C 0.380 177.643 177.300 -0.061 0.000 1.151 91 P CA 0.662 63.755 63.100 -0.012 0.000 0.787 91 P CB 0.680 32.371 31.700 -0.015 0.000 0.788 92 D N -1.393 118.938 120.400 -0.115 0.000 2.269 92 D HA -0.086 4.582 4.640 0.047 0.000 0.208 92 D C 0.129 176.078 176.300 -0.586 0.000 0.963 92 D CA 1.113 54.910 54.000 -0.338 0.000 0.864 92 D CB -0.437 40.112 40.800 -0.418 0.000 0.936 92 D HN 0.441 nan 8.370 nan 0.000 0.505 93 H N -1.324 117.757 119.070 0.018 0.000 2.514 93 H HA 0.181 4.764 4.556 0.046 0.000 0.226 93 H C -1.943 173.399 175.328 0.024 0.000 1.421 93 H CA -1.211 54.846 56.048 0.014 0.000 1.394 93 H CB 0.981 30.745 29.762 0.003 0.000 1.701 93 H HN -0.020 nan 8.280 nan 0.000 0.515 94 P HA -0.049 nan 4.420 nan 0.000 0.237 94 P C 0.081 177.429 177.300 0.080 0.000 1.178 94 P CA 0.703 63.846 63.100 0.072 0.000 0.766 94 P CB 0.539 32.262 31.700 0.038 0.000 0.876 95 N N -0.352 118.399 118.700 0.084 0.000 2.234 95 N HA 0.101 4.869 4.740 0.047 0.000 0.227 95 N C 1.271 176.805 175.510 0.040 0.000 1.151 95 N CA -0.191 52.898 53.050 0.066 0.000 0.865 95 N CB 0.069 38.593 38.487 0.062 0.000 1.066 95 N HN 0.139 nan 8.380 nan 0.000 0.515 96 K N 0.241 120.661 120.400 0.033 0.000 2.015 96 K HA -0.181 4.167 4.320 0.047 0.000 0.216 96 K C 1.069 177.539 176.600 -0.216 0.000 1.052 96 K CA 1.647 57.872 56.287 -0.104 0.000 0.937 96 K CB -0.222 32.178 32.500 -0.167 0.000 0.719 96 K HN 0.243 nan 8.250 nan 0.000 0.446 97 Y N 0.564 120.744 120.300 -0.201 0.000 2.293 97 Y HA -0.154 4.424 4.550 0.047 0.000 0.291 97 Y C 2.235 178.056 175.900 -0.130 0.000 1.137 97 Y CA 0.617 58.523 58.100 -0.324 0.000 1.202 97 Y CB 0.033 38.120 38.460 -0.622 0.000 0.990 97 Y HN 0.070 nan 8.280 nan 0.000 0.537 98 I N -0.206 120.358 120.570 -0.009 0.000 2.286 98 I HA -0.229 3.970 4.170 0.047 0.000 0.245 98 I C 1.591 177.681 176.117 -0.046 0.000 1.104 98 I CA 1.290 62.530 61.300 -0.101 0.000 1.397 98 I CB -1.011 36.914 38.000 -0.124 0.000 1.072 98 I HN 0.227 nan 8.210 nan 0.000 0.417 99 D N 0.820 121.204 120.400 -0.025 0.000 2.178 99 D HA -0.173 4.495 4.640 0.047 0.000 0.201 99 D C 2.139 178.417 176.300 -0.036 0.000 0.980 99 D CA 0.879 54.871 54.000 -0.013 0.000 0.842 99 D CB -0.136 40.654 40.800 -0.017 0.000 0.948 99 D HN 0.196 nan 8.370 nan 0.000 0.472 100 L N 0.581 121.752 121.223 -0.086 0.000 2.056 100 L HA -0.072 4.297 4.340 0.047 0.000 0.207 100 L C 2.127 178.971 176.870 -0.045 0.000 1.078 100 L CA 1.298 56.071 54.840 -0.112 0.000 0.749 100 L CB -0.589 41.314 42.059 -0.260 0.000 0.901 100 L HN -0.016 nan 8.230 nan 0.000 0.433 101 L N -0.435 120.787 121.223 -0.001 0.000 2.012 101 L HA -0.228 4.140 4.340 0.047 0.000 0.210 101 L C 2.251 179.165 176.870 0.074 0.000 1.073 101 L CA 1.737 56.599 54.840 0.036 0.000 0.748 101 L CB -0.754 41.338 42.059 0.055 0.000 0.891 101 L HN 0.370 nan 8.230 nan 0.000 0.431 102 E N 0.242 120.491 120.200 0.082 0.000 2.511 102 E HA 0.046 4.425 4.350 0.047 0.000 0.196 102 E C 1.049 177.678 176.600 0.048 0.000 1.066 102 E CA -0.011 56.445 56.400 0.093 0.000 0.871 102 E CB -0.036 29.737 29.700 0.122 0.000 0.863 102 E HN 0.439 nan 8.360 nan 0.000 0.520 103 G N 1.450 110.266 108.800 0.027 0.000 2.527 103 G HA2 0.004 3.992 3.960 0.047 0.000 0.248 103 G HA3 0.004 3.992 3.960 0.047 0.000 0.248 103 G C 0.012 174.925 174.900 0.021 0.000 1.231 103 G CA -0.503 44.606 45.100 0.016 0.000 0.838 103 G HN 0.009 nan 8.290 nan 0.000 0.570 104 E N 0.296 120.507 120.200 0.019 0.000 2.408 104 E HA 0.043 4.421 4.350 0.047 0.000 0.259 104 E C 0.851 177.465 176.600 0.023 0.000 1.110 104 E CA -0.609 55.802 56.400 0.019 0.000 0.929 104 E CB 0.754 30.463 29.700 0.015 0.000 0.971 104 E HN 0.220 nan 8.360 nan 0.000 0.438 105 K N 0.794 121.207 120.400 0.022 0.000 2.059 105 K HA -0.163 4.186 4.320 0.047 0.000 0.212 105 K C 1.836 178.454 176.600 0.030 0.000 1.050 105 K CA 0.718 57.021 56.287 0.026 0.000 0.927 105 K CB -0.863 31.648 32.500 0.019 0.000 0.714 105 K HN 0.289 nan 8.250 nan 0.000 0.447 106 V N 0.706 120.634 119.914 0.024 0.000 2.282 106 V HA -0.326 3.823 4.120 0.047 0.000 0.249 106 V C 2.501 178.617 176.094 0.035 0.000 1.057 106 V CA 2.138 64.453 62.300 0.025 0.000 1.032 106 V CB -0.229 31.605 31.823 0.019 0.000 0.645 106 V HN 0.259 nan 8.190 nan 0.000 0.447 107 R N -0.230 120.289 120.500 0.033 0.000 2.073 107 R HA -0.152 4.217 4.340 0.047 0.000 0.234 107 R C 2.354 178.697 176.300 0.072 0.000 1.134 107 R CA 2.045 58.169 56.100 0.039 0.000 0.952 107 R CB -0.525 29.787 30.300 0.019 0.000 0.850 107 R HN 0.667 nan 8.270 nan 0.000 0.433 108 Q N -0.583 119.260 119.800 0.071 0.000 2.119 108 Q HA -0.112 4.256 4.340 0.047 0.000 0.201 108 Q C 2.159 178.252 176.000 0.155 0.000 0.972 108 Q CA 1.534 57.406 55.803 0.115 0.000 0.847 108 Q CB -0.081 28.704 28.738 0.079 0.000 0.903 108 Q HN 0.377 nan 8.270 nan 0.000 0.433 109 I N 0.426 121.052 120.570 0.093 0.000 2.315 109 I HA -0.192 4.006 4.170 0.047 0.000 0.248 109 I C 2.313 178.477 176.117 0.078 0.000 1.117 109 I CA 1.047 62.391 61.300 0.073 0.000 1.404 109 I CB -0.520 37.504 38.000 0.039 0.000 1.071 109 I HN 0.251 nan 8.210 nan 0.000 0.419 110 G N 0.813 109.664 108.800 0.085 0.000 2.491 110 G HA2 -0.359 3.630 3.960 0.047 0.000 0.218 110 G HA3 -0.359 3.630 3.960 0.047 0.000 0.218 110 G C 1.613 176.581 174.900 0.113 0.000 1.180 110 G CA 0.975 46.124 45.100 0.082 0.000 0.774 110 G HN 0.373 nan 8.290 nan 0.000 0.562 111 F N 1.458 121.422 119.950 0.023 0.000 2.065 111 F HA -0.106 4.448 4.527 0.046 0.000 0.298 111 F C 2.514 178.347 175.800 0.055 0.000 1.112 111 F CA 1.649 59.670 58.000 0.035 0.000 1.212 111 F CB -0.327 38.690 39.000 0.028 0.000 0.975 111 F HN 0.128 nan 8.300 nan 0.000 0.476 112 I N 0.090 120.664 120.570 0.007 0.000 2.208 112 I HA -0.317 3.882 4.170 0.047 0.000 0.245 112 I C 2.665 178.725 176.117 -0.095 0.000 1.097 112 I CA 1.765 63.008 61.300 -0.096 0.000 1.363 112 I CB -0.495 37.535 38.000 0.051 0.000 1.051 112 I HN 0.105 nan 8.210 nan 0.000 0.413 113 R N 0.750 121.233 120.500 -0.029 0.000 2.075 113 R HA -0.159 4.209 4.340 0.047 0.000 0.232 113 R C 2.568 178.890 176.300 0.037 0.000 1.126 113 R CA 1.819 57.932 56.100 0.023 0.000 0.963 113 R CB -0.154 30.159 30.300 0.023 0.000 0.858 113 R HN 0.487 nan 8.270 nan 0.000 0.435 114 S N -0.096 115.584 115.700 -0.032 0.000 2.368 114 S HA -0.065 4.433 4.470 0.047 0.000 0.224 114 S C 2.186 176.725 174.600 -0.101 0.000 1.029 114 S CA 0.828 59.010 58.200 -0.030 0.000 0.988 114 S CB -0.379 62.819 63.200 -0.003 0.000 0.838 114 S HN 0.407 nan 8.310 nan 0.000 0.462 115 A N 0.978 123.630 122.820 -0.279 0.000 1.902 115 A HA -0.017 4.331 4.320 0.047 0.000 0.217 115 A C 2.067 179.540 177.584 -0.185 0.000 1.181 115 A CA 1.521 53.360 52.037 -0.329 0.000 0.623 115 A CB -1.351 17.260 19.000 -0.649 0.000 0.818 115 A HN 0.632 nan 8.150 nan 0.000 0.443 116 Y N 0.944 121.128 120.300 -0.192 0.000 2.114 116 Y HA -0.262 4.317 4.550 0.048 0.000 0.282 116 Y C 2.313 178.169 175.900 -0.073 0.000 1.165 116 Y CA 2.368 60.410 58.100 -0.096 0.000 1.148 116 Y CB -0.132 38.308 38.460 -0.033 0.000 0.972 116 Y HN 0.315 nan 8.280 nan 0.000 0.504 117 E N 0.517 120.693 120.200 -0.040 0.000 2.058 117 E HA -0.204 4.175 4.350 0.047 0.000 0.194 117 E C 2.376 178.881 176.600 -0.159 0.000 0.997 117 E CA 1.591 57.939 56.400 -0.088 0.000 0.801 117 E CB -0.771 28.945 29.700 0.026 0.000 0.746 117 E HN 0.568 nan 8.360 nan 0.000 0.450 118 L N 0.061 121.223 121.223 -0.103 0.000 1.994 118 L HA -0.189 4.180 4.340 0.047 0.000 0.208 118 L C 2.508 179.309 176.870 -0.114 0.000 1.071 118 L CA 0.952 55.774 54.840 -0.030 0.000 0.745 118 L CB -0.670 41.293 42.059 -0.160 0.000 0.892 118 L HN 0.013 nan 8.230 nan 0.000 0.431 119 V N 0.254 119.967 119.914 -0.334 0.000 2.282 119 V HA -0.363 3.785 4.120 0.047 0.000 0.249 119 V C 2.572 178.426 176.094 -0.400 0.000 1.057 119 V CA 2.357 64.408 62.300 -0.414 0.000 1.032 119 V CB -0.641 30.770 31.823 -0.688 0.000 0.645 119 V HN 0.497 nan 8.190 nan 0.000 0.447 120 K N -0.453 119.642 120.400 -0.509 0.000 2.044 120 K HA -0.139 4.210 4.320 0.047 0.000 0.204 120 K C 2.188 178.651 176.600 -0.229 0.000 1.049 120 K CA 1.760 57.848 56.287 -0.331 0.000 0.945 120 K CB -0.319 31.931 32.500 -0.417 0.000 0.724 120 K HN 0.448 nan 8.250 nan 0.000 0.440 121 T N 0.257 114.624 114.554 -0.312 0.000 2.803 121 T HA -0.134 4.244 4.350 0.047 0.000 0.269 121 T C 0.816 175.184 174.700 -0.553 0.000 1.052 121 T CA 1.343 63.162 62.100 -0.469 0.000 1.136 121 T CB -0.198 68.258 68.868 -0.687 0.000 0.864 121 T HN 0.301 nan 8.240 nan 0.000 0.467 122 Y N -0.100 120.122 120.300 -0.129 0.000 2.467 122 Y HA 0.443 5.023 4.550 0.051 0.000 0.250 122 Y C 1.717 177.391 175.900 -0.377 0.000 1.155 122 Y CA -0.409 57.572 58.100 -0.199 0.000 1.249 122 Y CB 0.239 38.585 38.460 -0.189 0.000 1.146 122 Y HN 0.261 nan 8.280 nan 0.000 0.524 123 G N -0.487 108.195 108.800 -0.196 0.000 2.132 123 G HA2 -0.278 3.710 3.960 0.047 0.000 0.234 123 G HA3 -0.278 3.710 3.960 0.047 0.000 0.234 123 G C -0.036 174.698 174.900 -0.276 0.000 0.989 123 G CA -0.502 44.475 45.100 -0.205 0.000 0.676 123 G HN 0.157 nan 8.290 nan 0.000 0.522 124 F N 0.565 120.377 119.950 -0.230 0.000 2.440 124 F HA 0.416 4.970 4.527 0.044 0.000 0.323 124 F C 1.451 177.089 175.800 -0.270 0.000 1.192 124 F CA 0.067 57.910 58.000 -0.262 0.000 1.252 124 F CB 0.572 39.349 39.000 -0.371 0.000 1.214 124 F HN -0.054 nan 8.300 nan 0.000 0.578 125 D N 0.160 120.604 120.400 0.072 0.000 2.349 125 D HA 0.281 4.950 4.640 0.047 0.000 0.214 125 D C 0.748 177.109 176.300 0.102 0.000 1.063 125 D CA 0.603 54.685 54.000 0.137 0.000 0.847 125 D CB 0.627 41.526 40.800 0.163 0.000 0.933 125 D HN 0.633 nan 8.370 nan 0.000 0.513 126 G N 0.160 108.896 108.800 -0.106 0.000 2.324 126 G HA2 0.332 4.320 3.960 0.047 0.000 0.293 126 G HA3 0.332 4.320 3.960 0.047 0.000 0.293 126 G C -2.344 172.462 174.900 -0.157 0.000 1.297 126 G CA -0.862 44.187 45.100 -0.086 0.000 0.853 126 G HN 0.045 nan 8.290 nan 0.000 0.535 127 L N 0.354 121.518 121.223 -0.099 0.000 2.365 127 L HA 0.823 5.192 4.340 0.047 0.000 0.273 127 L C -1.276 175.580 176.870 -0.024 0.000 1.000 127 L CA -0.671 54.103 54.840 -0.110 0.000 0.819 127 L CB 2.161 44.176 42.059 -0.073 0.000 1.284 127 L HN 0.674 nan 8.230 nan 0.000 0.418 128 D N 3.982 124.390 120.400 0.015 0.000 2.381 128 D HA 0.327 4.996 4.640 0.047 0.000 0.235 128 D C -1.036 175.397 176.300 0.221 0.000 1.068 128 D CA -0.114 53.959 54.000 0.122 0.000 0.832 128 D CB 0.829 41.746 40.800 0.194 0.000 1.101 128 D HN 0.543 nan 8.370 nan 0.000 0.515 129 L N 3.578 124.965 121.223 0.273 0.000 2.334 129 L HA 0.425 4.794 4.340 0.047 0.000 0.286 129 L C 0.381 177.509 176.870 0.429 0.000 1.108 129 L CA -0.689 54.391 54.840 0.400 0.000 0.875 129 L CB 0.765 43.106 42.059 0.470 0.000 1.246 129 L HN 0.549 nan 8.230 nan 0.000 0.439 130 A N 4.054 127.093 122.820 0.365 0.000 3.094 130 A HA 0.177 4.526 4.320 0.047 0.000 0.288 130 A C -0.438 177.236 177.584 0.151 0.000 1.519 130 A CA -0.361 51.846 52.037 0.283 0.000 1.227 130 A CB -0.476 18.696 19.000 0.287 0.000 1.175 130 A HN 0.563 nan 8.150 nan 0.000 0.568 131 Y N 0.960 121.312 120.300 0.087 0.000 2.544 131 Y HA 0.070 4.650 4.550 0.049 0.000 0.330 131 Y C 0.979 176.620 175.900 -0.432 0.000 1.136 131 Y CA 0.836 58.825 58.100 -0.185 0.000 1.417 131 Y CB 0.520 38.739 38.460 -0.401 0.000 1.229 131 Y HN 0.616 nan 8.280 nan 0.000 0.532 132 Q N 6.180 125.324 119.800 -1.093 0.000 3.026 132 Q HA 0.130 4.498 4.340 0.047 0.000 0.258 132 Q C -0.936 174.709 176.000 -0.591 0.000 1.388 132 Q CA -0.269 55.008 55.803 -0.877 0.000 1.000 132 Q CB -0.126 27.859 28.738 -1.254 0.000 1.634 132 Q HN 0.501 nan 8.270 nan 0.000 0.571 133 F N 1.491 121.301 119.950 -0.233 0.000 2.440 133 F HA 0.175 4.731 4.527 0.047 0.000 0.323 133 F C -1.455 174.296 175.800 -0.082 0.000 1.192 133 F CA -2.086 55.776 58.000 -0.230 0.000 1.252 133 F CB -0.209 38.553 39.000 -0.397 0.000 1.214 133 F HN 0.293 nan 8.300 nan 0.000 0.578 134 P HA 0.062 nan 4.420 nan 0.000 0.267 134 P C -1.094 176.429 177.300 0.371 0.000 1.200 134 P CA 0.026 63.316 63.100 0.317 0.000 0.772 134 P CB 0.492 32.452 31.700 0.434 0.000 0.855 135 K N 1.370 121.910 120.400 0.232 0.000 2.245 135 K HA 0.341 4.689 4.320 0.047 0.000 0.234 135 K C 0.059 176.722 176.600 0.103 0.000 1.021 135 K CA -0.943 55.413 56.287 0.116 0.000 0.898 135 K CB 0.592 33.113 32.500 0.036 0.000 1.163 135 K HN 0.317 nan 8.250 nan 0.000 0.459 136 N N 2.229 120.882 118.700 -0.077 0.000 2.293 136 N HA -0.102 4.666 4.740 0.047 0.000 0.253 136 N C -0.371 175.214 175.510 0.126 0.000 1.248 136 N CA 0.624 53.662 53.050 -0.020 0.000 0.845 136 N CB 0.348 38.819 38.487 -0.026 0.000 1.073 136 N HN 0.362 nan 8.380 nan 0.000 0.464 137 K N 2.917 123.439 120.400 0.204 0.000 2.379 137 K HA 0.171 4.519 4.320 0.047 0.000 0.284 137 K C -2.185 174.478 176.600 0.105 0.000 1.044 137 K CA -1.210 55.167 56.287 0.150 0.000 0.974 137 K CB 0.305 32.894 32.500 0.149 0.000 0.962 137 K HN 0.266 nan 8.250 nan 0.000 0.474 138 P HA -0.015 nan 4.420 nan 0.000 0.265 138 P C -1.057 176.278 177.300 0.059 0.000 1.193 138 P CA 0.006 63.147 63.100 0.067 0.000 0.765 138 P CB 0.526 32.263 31.700 0.060 0.000 0.823 139 R N 3.136 123.666 120.500 0.050 0.000 2.267 139 R HA 0.173 4.542 4.340 0.047 0.000 0.319 139 R C 0.134 176.450 176.300 0.027 0.000 1.067 139 R CA -0.165 55.956 56.100 0.035 0.000 0.936 139 R CB 0.307 30.620 30.300 0.023 0.000 1.006 139 R HN 0.424 nan 8.270 nan 0.000 0.452 140 K N 2.685 123.099 120.400 0.022 0.000 2.416 140 K HA 0.575 4.923 4.320 0.047 0.000 0.244 140 K C -0.350 176.252 176.600 0.004 0.000 1.044 140 K CA -0.901 55.396 56.287 0.018 0.000 0.972 140 K CB 1.060 33.572 32.500 0.020 0.000 1.286 140 K HN 0.345 nan 8.250 nan 0.000 0.500 162 V N 3.360 123.209 119.914 -0.108 0.000 2.332 162 V HA -0.140 4.009 4.120 0.047 0.000 0.248 162 V C 0.629 176.710 176.094 -0.021 0.000 1.055 162 V CA 1.959 64.257 62.300 -0.003 0.000 1.038 162 V CB -0.201 31.715 31.823 0.156 0.000 0.651 162 V HN 0.771 nan 8.190 nan 0.000 0.450 163 D N -0.750 119.570 120.400 -0.133 0.000 2.473 163 D HA 0.267 4.935 4.640 0.047 0.000 0.253 163 D C -2.056 174.113 176.300 -0.219 0.000 1.233 163 D CA -2.005 51.964 54.000 -0.052 0.000 0.908 163 D CB 1.993 42.913 40.800 0.200 0.000 1.170 163 D HN 0.120 nan 8.370 nan 0.000 0.558 164 P HA 0.096 nan 4.420 nan 0.000 0.255 164 P C -0.058 176.999 177.300 -0.406 0.000 1.248 164 P CA 0.156 63.030 63.100 -0.376 0.000 0.807 164 P CB 0.326 31.775 31.700 -0.418 0.000 1.150 165 H N -0.730 118.270 119.070 -0.117 0.000 2.467 165 H HA 0.456 5.040 4.556 0.047 0.000 0.275 165 H C 1.557 176.677 175.328 -0.347 0.000 1.131 165 H CA -0.421 55.454 56.048 -0.289 0.000 0.989 165 H CB 0.002 29.503 29.762 -0.435 0.000 1.696 165 H HN 0.047 nan 8.280 nan 0.000 0.574 166 A N 1.072 123.870 122.820 -0.036 0.000 1.908 166 A HA -0.145 4.203 4.320 0.047 0.000 0.218 166 A C 2.512 180.138 177.584 0.069 0.000 1.181 166 A CA 1.860 53.941 52.037 0.074 0.000 0.627 166 A CB -0.470 18.358 19.000 -0.286 0.000 0.818 166 A HN 0.441 nan 8.150 nan 0.000 0.445 167 A N -0.835 121.969 122.820 -0.027 0.000 1.968 167 A HA 0.077 4.425 4.320 0.047 0.000 0.217 167 A C 2.082 179.687 177.584 0.035 0.000 1.169 167 A CA 1.534 53.576 52.037 0.009 0.000 0.638 167 A CB -0.514 18.475 19.000 -0.019 0.000 0.812 167 A HN 0.710 nan 8.150 nan 0.000 0.446 168 L N -0.687 120.520 121.223 -0.028 0.000 2.046 168 L HA -0.163 4.205 4.340 0.047 0.000 0.208 168 L C 2.226 179.156 176.870 0.100 0.000 1.077 168 L CA 2.161 56.983 54.840 -0.030 0.000 0.747 168 L CB -0.813 41.151 42.059 -0.157 0.000 0.896 168 L HN 0.484 nan 8.230 nan 0.000 0.432 169 H N -0.035 119.162 119.070 0.212 0.000 2.357 169 H HA -0.138 4.447 4.556 0.048 0.000 0.301 169 H C 2.204 177.705 175.328 0.288 0.000 1.082 169 H CA 1.574 57.790 56.048 0.280 0.000 1.342 169 H CB -0.194 29.824 29.762 0.425 0.000 1.389 169 H HN 0.418 nan 8.280 nan 0.000 0.511 170 K N 0.969 121.600 120.400 0.385 0.000 2.063 170 K HA -0.186 4.162 4.320 0.047 0.000 0.208 170 K C 2.138 178.867 176.600 0.214 0.000 1.048 170 K CA 1.628 58.076 56.287 0.268 0.000 0.928 170 K CB 0.100 32.702 32.500 0.171 0.000 0.713 170 K HN 0.305 nan 8.250 nan 0.000 0.442 171 E N 0.361 120.659 120.200 0.162 0.000 2.047 171 E HA -0.223 4.155 4.350 0.047 0.000 0.191 171 E C 2.115 178.783 176.600 0.113 0.000 0.987 171 E CA 1.319 57.786 56.400 0.112 0.000 0.799 171 E CB 0.077 29.822 29.700 0.075 0.000 0.752 171 E HN 0.389 nan 8.360 nan 0.000 0.449 172 Q N -0.442 119.447 119.800 0.147 0.000 2.096 172 Q HA -0.202 4.167 4.340 0.047 0.000 0.204 172 Q C 1.992 178.065 176.000 0.121 0.000 0.982 172 Q CA 1.707 57.587 55.803 0.129 0.000 0.850 172 Q CB -0.250 28.591 28.738 0.171 0.000 0.901 172 Q HN 0.296 nan 8.270 nan 0.000 0.422 173 F N 1.130 121.078 119.950 -0.002 0.000 2.113 173 F HA -0.197 4.358 4.527 0.047 0.000 0.297 173 F C 2.180 177.939 175.800 -0.068 0.000 1.103 173 F CA 1.715 59.656 58.000 -0.100 0.000 1.248 173 F CB -0.593 38.368 39.000 -0.065 0.000 0.999 173 F HN -0.055 nan 8.300 nan 0.000 0.475 174 T N 0.699 115.228 114.554 -0.042 0.000 2.665 174 T HA -0.260 4.119 4.350 0.047 0.000 0.268 174 T C 2.205 176.830 174.700 -0.124 0.000 1.035 174 T CA 1.719 63.751 62.100 -0.113 0.000 1.151 174 T CB -0.963 67.910 68.868 0.008 0.000 0.862 174 T HN 0.366 nan 8.240 nan 0.000 0.438 175 A N 0.986 123.772 122.820 -0.057 0.000 1.898 175 A HA 0.021 4.369 4.320 0.047 0.000 0.216 175 A C 2.250 179.795 177.584 -0.065 0.000 1.181 175 A CA 1.230 53.245 52.037 -0.037 0.000 0.620 175 A CB -0.763 18.237 19.000 -0.001 0.000 0.819 175 A HN 0.400 nan 8.150 nan 0.000 0.442 176 L N -0.030 121.129 121.223 -0.107 0.000 2.046 176 L HA -0.099 4.269 4.340 0.047 0.000 0.208 176 L C 2.373 179.159 176.870 -0.140 0.000 1.077 176 L CA 1.815 56.594 54.840 -0.101 0.000 0.747 176 L CB -0.495 41.491 42.059 -0.123 0.000 0.896 176 L HN 0.153 nan 8.230 nan 0.000 0.432 177 V N -0.224 119.495 119.914 -0.326 0.000 2.343 177 V HA -0.297 3.852 4.120 0.047 0.000 0.247 177 V C 2.762 178.800 176.094 -0.095 0.000 1.051 177 V CA 2.070 64.213 62.300 -0.263 0.000 1.036 177 V CB -0.742 30.834 31.823 -0.411 0.000 0.654 177 V HN 0.489 nan 8.190 nan 0.000 0.451 178 R N -0.012 120.441 120.500 -0.077 0.000 2.083 178 R HA -0.188 4.180 4.340 0.047 0.000 0.237 178 R C 2.099 178.398 176.300 -0.002 0.000 1.137 178 R CA 2.095 58.182 56.100 -0.021 0.000 0.951 178 R CB -0.305 29.986 30.300 -0.015 0.000 0.851 178 R HN 0.528 nan 8.270 nan 0.000 0.434 179 D N -0.389 120.010 120.400 -0.001 0.000 2.117 179 D HA -0.120 4.549 4.640 0.047 0.000 0.198 179 D C 1.958 178.279 176.300 0.035 0.000 0.982 179 D CA 1.056 55.067 54.000 0.018 0.000 0.828 179 D CB -0.213 40.604 40.800 0.028 0.000 0.967 179 D HN 0.078 nan 8.370 nan 0.000 0.464 180 V N 1.230 121.175 119.914 0.052 0.000 2.287 180 V HA -0.279 3.870 4.120 0.047 0.000 0.248 180 V C 2.439 178.575 176.094 0.069 0.000 1.053 180 V CA 1.664 64.009 62.300 0.076 0.000 1.027 180 V CB -0.453 31.437 31.823 0.111 0.000 0.646 180 V HN 0.088 nan 8.190 nan 0.000 0.447 181 K N 0.660 121.093 120.400 0.054 0.000 2.044 181 K HA -0.235 4.113 4.320 0.047 0.000 0.210 181 K C 1.770 178.404 176.600 0.057 0.000 1.049 181 K CA 2.055 58.380 56.287 0.063 0.000 0.927 181 K CB -0.825 31.704 32.500 0.049 0.000 0.713 181 K HN 0.441 nan 8.250 nan 0.000 0.443 182 D N -0.468 119.952 120.400 0.033 0.000 2.149 182 D HA -0.137 4.532 4.640 0.047 0.000 0.198 182 D C 1.820 178.121 176.300 0.001 0.000 0.990 182 D CA 1.700 55.709 54.000 0.014 0.000 0.839 182 D CB -0.309 40.493 40.800 0.002 0.000 0.948 182 D HN 0.448 nan 8.370 nan 0.000 0.460 183 S N -0.450 115.253 115.700 0.004 0.000 2.453 183 S HA -0.050 4.449 4.470 0.047 0.000 0.231 183 S C 1.993 176.617 174.600 0.039 0.000 1.005 183 S CA 0.478 58.647 58.200 -0.051 0.000 0.949 183 S CB -0.299 62.872 63.200 -0.048 0.000 0.774 183 S HN 0.263 nan 8.310 nan 0.000 0.510 184 L N -0.045 121.272 121.223 0.157 0.000 2.554 184 L HA 0.312 4.681 4.340 0.047 0.000 0.225 184 L C 2.795 179.751 176.870 0.145 0.000 1.104 184 L CA -0.040 54.977 54.840 0.295 0.000 0.866 184 L CB -0.247 41.999 42.059 0.313 0.000 1.047 184 L HN 0.165 nan 8.230 nan 0.000 0.468 185 R N 0.895 121.435 120.500 0.066 0.000 2.083 185 R HA -0.155 4.213 4.340 0.047 0.000 0.237 185 R C 2.490 178.775 176.300 -0.025 0.000 1.137 185 R CA 1.603 57.717 56.100 0.023 0.000 0.951 185 R CB -0.538 29.770 30.300 0.013 0.000 0.851 185 R HN 0.347 nan 8.270 nan 0.000 0.434 186 A N 1.355 124.151 122.820 -0.040 0.000 1.940 186 A HA -0.204 4.144 4.320 0.047 0.000 0.219 186 A C 1.322 178.828 177.584 -0.130 0.000 1.176 186 A CA 2.027 54.024 52.037 -0.067 0.000 0.631 186 A CB -0.399 18.565 19.000 -0.059 0.000 0.814 186 A HN 0.310 nan 8.150 nan 0.000 0.446 187 D N -1.696 118.567 120.400 -0.228 0.000 2.355 187 D HA 0.322 4.991 4.640 0.047 0.000 0.218 187 D C 1.255 177.259 176.300 -0.492 0.000 1.004 187 D CA 1.002 54.687 54.000 -0.526 0.000 0.880 187 D CB 0.027 40.068 40.800 -1.266 0.000 0.911 187 D HN 0.585 nan 8.370 nan 0.000 0.528 188 G N 0.253 108.914 108.800 -0.232 0.000 2.147 188 G HA2 -0.288 3.700 3.960 0.047 0.000 0.244 188 G HA3 -0.288 3.700 3.960 0.047 0.000 0.244 188 G C -0.052 174.860 174.900 0.020 0.000 1.005 188 G CA -0.507 44.541 45.100 -0.086 0.000 0.713 188 G HN 0.163 nan 8.290 nan 0.000 0.515 189 F N 0.373 120.368 119.950 0.075 0.000 2.484 189 F HA 0.534 5.090 4.527 0.049 0.000 0.360 189 F C 1.453 177.297 175.800 0.074 0.000 1.101 189 F CA -1.060 56.984 58.000 0.072 0.000 1.251 189 F CB 0.501 39.543 39.000 0.069 0.000 1.132 189 F HN 0.038 nan 8.300 nan 0.000 0.570 190 L N 3.753 125.150 121.223 0.291 0.000 2.453 190 L HA 0.331 4.699 4.340 0.047 0.000 0.261 190 L C -0.476 176.456 176.870 0.103 0.000 1.179 190 L CA -0.606 54.344 54.840 0.183 0.000 0.813 190 L CB 0.570 42.755 42.059 0.209 0.000 1.110 190 L HN 0.420 nan 8.230 nan 0.000 0.466 191 L N 1.914 123.157 121.223 0.033 0.000 2.404 191 L HA 0.497 4.865 4.340 0.047 0.000 0.272 191 L C -0.212 176.555 176.870 -0.171 0.000 0.980 191 L CA 0.043 54.873 54.840 -0.017 0.000 0.836 191 L CB 1.665 43.751 42.059 0.045 0.000 1.238 191 L HN 0.700 nan 8.230 nan 0.000 0.408 192 S N 4.947 120.487 115.700 -0.266 0.000 2.621 192 S HA 0.873 5.372 4.470 0.047 0.000 0.302 192 S C -0.608 173.975 174.600 -0.028 0.000 1.093 192 S CA -0.881 57.060 58.200 -0.432 0.000 1.017 192 S CB 1.530 64.134 63.200 -0.992 0.000 1.077 192 S HN 0.585 nan 8.310 nan 0.000 0.517 193 L N 1.245 122.518 121.223 0.084 0.000 2.346 193 L HA 0.595 4.963 4.340 0.047 0.000 0.274 193 L C -0.399 176.617 176.870 0.242 0.000 1.007 193 L CA -0.698 54.311 54.840 0.282 0.000 0.818 193 L CB 2.239 44.581 42.059 0.472 0.000 1.284 193 L HN 0.687 nan 8.230 nan 0.000 0.424 194 T N 1.562 116.297 114.554 0.301 0.000 2.786 194 T HA 0.349 4.728 4.350 0.047 0.000 0.283 194 T C -0.179 174.605 174.700 0.139 0.000 0.992 194 T CA -0.411 61.809 62.100 0.200 0.000 0.954 194 T CB 1.754 70.791 68.868 0.281 0.000 0.934 194 T HN 0.208 nan 8.240 nan 0.000 0.440 195 V N 5.831 125.698 119.914 -0.079 0.000 2.356 195 V HA 0.235 4.383 4.120 0.047 0.000 0.258 195 V C 0.542 176.502 176.094 -0.222 0.000 1.065 195 V CA -0.483 61.707 62.300 -0.184 0.000 0.935 195 V CB -0.458 31.092 31.823 -0.455 0.000 1.061 195 V HN 0.737 nan 8.190 nan 0.000 0.484 196 L N 6.684 127.824 121.223 -0.138 0.000 2.472 196 L HA 0.318 4.686 4.340 0.047 0.000 0.260 196 L C -1.968 174.694 176.870 -0.348 0.000 1.209 196 L CA -1.705 52.973 54.840 -0.270 0.000 0.817 196 L CB 0.324 42.280 42.059 -0.172 0.000 1.106 196 L HN 0.357 nan 8.230 nan 0.000 0.479 197 P HA -0.070 nan 4.420 nan 0.000 0.261 197 P C -0.132 176.998 177.300 -0.284 0.000 1.173 197 P CA 0.552 63.349 63.100 -0.505 0.000 0.760 197 P CB 0.190 31.619 31.700 -0.452 0.000 0.783 198 N N -0.403 118.149 118.700 -0.247 0.000 2.778 198 N HA -0.155 4.613 4.740 0.047 0.000 0.249 198 N C -0.567 174.868 175.510 -0.125 0.000 1.069 198 N CA 0.587 53.569 53.050 -0.113 0.000 0.831 198 N CB -1.207 37.244 38.487 -0.059 0.000 1.142 198 N HN 0.172 nan 8.380 nan 0.000 0.573 199 V N 1.647 121.489 119.914 -0.120 0.000 2.508 199 V HA 0.099 4.248 4.120 0.047 0.000 0.281 199 V C 0.844 176.845 176.094 -0.155 0.000 1.041 199 V CA -0.424 61.845 62.300 -0.051 0.000 1.016 199 V CB 1.505 33.378 31.823 0.084 0.000 0.984 199 V HN 0.177 nan 8.190 nan 0.000 0.478 200 N N 3.423 121.933 118.700 -0.317 0.000 2.426 200 N HA 0.153 4.921 4.740 0.047 0.000 0.257 200 N C 0.898 176.217 175.510 -0.319 0.000 1.002 200 N CA -0.090 52.630 53.050 -0.550 0.000 0.942 200 N CB 1.777 39.426 38.487 -1.396 0.000 1.112 200 N HN 0.610 nan 8.380 nan 0.000 0.499 201 S N 1.942 117.514 115.700 -0.214 0.000 2.453 201 S HA -0.079 4.420 4.470 0.047 0.000 0.231 201 S C 1.595 176.203 174.600 0.013 0.000 1.005 201 S CA 0.993 59.188 58.200 -0.007 0.000 0.949 201 S CB 0.067 63.282 63.200 0.024 0.000 0.774 201 S HN 0.670 nan 8.310 nan 0.000 0.510 202 T N 0.968 115.413 114.554 -0.182 0.000 2.821 202 T HA -0.090 4.288 4.350 0.047 0.000 0.267 202 T C 1.218 175.997 174.700 0.133 0.000 1.046 202 T CA 0.974 63.089 62.100 0.026 0.000 1.139 202 T CB -0.248 68.619 68.868 -0.000 0.000 0.871 202 T HN 0.524 nan 8.240 nan 0.000 0.454 203 W N 0.170 121.307 121.300 -0.270 0.000 2.453 203 W HA 0.193 4.882 4.660 0.048 0.000 0.289 203 W C 1.370 177.563 176.519 -0.545 0.000 1.215 203 W CA -0.078 56.956 57.345 -0.519 0.000 1.297 203 W CB -0.852 28.042 29.460 -0.943 0.000 1.113 203 W HN 0.344 nan 8.180 nan 0.000 0.551 204 Y N -3.469 116.881 120.300 0.082 0.000 2.432 204 Y HA 0.262 4.841 4.550 0.048 0.000 0.252 204 Y C -0.085 175.657 175.900 -0.263 0.000 1.097 204 Y CA -1.036 56.905 58.100 -0.264 0.000 1.250 204 Y CB -0.456 37.351 38.460 -1.088 0.000 1.245 204 Y HN -0.401 nan 8.280 nan 0.000 0.522 205 F N 1.180 121.160 119.950 0.050 0.000 2.375 205 F HA 0.282 4.837 4.527 0.047 0.000 0.361 205 F C 0.055 175.862 175.800 0.012 0.000 1.117 205 F CA -1.566 56.492 58.000 0.098 0.000 1.037 205 F CB 0.820 39.872 39.000 0.085 0.000 1.192 205 F HN -0.200 nan 8.300 nan 0.000 0.452 206 D N 4.693 125.186 120.400 0.154 0.000 2.508 206 D HA 0.147 4.815 4.640 0.047 0.000 0.224 206 D C 1.301 177.635 176.300 0.057 0.000 1.171 206 D CA 0.364 54.414 54.000 0.083 0.000 1.006 206 D CB 0.091 40.941 40.800 0.083 0.000 1.073 206 D HN 0.531 nan 8.370 nan 0.000 0.513 207 I N 3.155 123.688 120.570 -0.062 0.000 2.286 207 I HA -0.155 4.043 4.170 0.047 0.000 0.248 207 I C -0.662 175.511 176.117 0.093 0.000 1.115 207 I CA 0.665 61.886 61.300 -0.130 0.000 1.392 207 I CB -0.735 36.933 38.000 -0.553 0.000 1.065 207 I HN 0.304 nan 8.210 nan 0.000 0.418 208 P HA -0.131 nan 4.420 nan 0.000 0.222 208 P C 1.163 178.535 177.300 0.119 0.000 1.147 208 P CA 1.301 64.459 63.100 0.097 0.000 0.790 208 P CB 0.003 31.727 31.700 0.041 0.000 0.780 209 A N -1.297 121.590 122.820 0.112 0.000 2.169 209 A HA 0.034 4.382 4.320 0.047 0.000 0.212 209 A C 1.929 179.602 177.584 0.149 0.000 1.153 209 A CA 0.731 52.832 52.037 0.105 0.000 0.756 209 A CB -1.109 17.936 19.000 0.076 0.000 0.813 209 A HN 0.145 nan 8.150 nan 0.000 0.471 210 L N -1.169 120.199 121.223 0.243 0.000 2.354 210 L HA -0.001 4.367 4.340 0.047 0.000 0.212 210 L C 2.258 179.384 176.870 0.427 0.000 1.091 210 L CA 0.766 55.806 54.840 0.333 0.000 0.828 210 L CB -0.433 41.889 42.059 0.437 0.000 0.973 210 L HN 0.394 nan 8.230 nan 0.000 0.461 211 N N 1.308 120.272 118.700 0.441 0.000 2.094 211 N HA -0.178 4.591 4.740 0.047 0.000 0.191 211 N C 1.675 177.261 175.510 0.126 0.000 1.023 211 N CA 1.796 54.968 53.050 0.203 0.000 0.857 211 N CB -0.194 38.293 38.487 0.000 0.000 1.013 211 N HN 0.242 nan 8.380 nan 0.000 0.426 212 G N -1.206 107.665 108.800 0.119 0.000 2.985 212 G HA2 0.124 4.112 3.960 0.047 0.000 0.209 212 G HA3 0.124 4.112 3.960 0.047 0.000 0.209 212 G C 1.098 176.052 174.900 0.090 0.000 1.165 212 G CA 0.045 45.194 45.100 0.081 0.000 0.776 212 G HN 0.331 nan 8.290 nan 0.000 0.541 213 L N -0.087 121.210 121.223 0.124 0.000 2.672 213 L HA 0.287 4.656 4.340 0.047 0.000 0.236 213 L C 0.328 177.270 176.870 0.120 0.000 1.092 213 L CA -0.002 54.901 54.840 0.104 0.000 0.887 213 L CB 0.748 42.859 42.059 0.087 0.000 1.168 213 L HN 0.111 nan 8.230 nan 0.000 0.502 214 V N -5.213 114.806 119.914 0.175 0.000 2.876 214 V HA 0.437 4.585 4.120 0.047 0.000 0.312 214 V C -0.052 176.150 176.094 0.179 0.000 1.085 214 V CA -0.762 61.639 62.300 0.167 0.000 0.945 214 V CB 2.283 34.236 31.823 0.218 0.000 1.017 214 V HN -0.008 nan 8.190 nan 0.000 0.428 215 D N 2.005 122.468 120.400 0.106 0.000 2.194 215 D HA 0.165 4.833 4.640 0.047 0.000 0.204 215 D C 0.155 176.661 176.300 0.344 0.000 0.964 215 D CA 2.148 56.260 54.000 0.186 0.000 0.846 215 D CB 0.354 41.269 40.800 0.192 0.000 0.962 215 D HN 0.712 nan 8.370 nan 0.000 0.490 216 F N -2.032 118.062 119.950 0.240 0.000 2.807 216 F HA 0.497 5.051 4.527 0.046 0.000 0.316 216 F C -1.742 174.205 175.800 0.245 0.000 1.162 216 F CA -1.346 56.807 58.000 0.255 0.000 0.910 216 F CB 1.136 40.220 39.000 0.140 0.000 1.314 216 F HN -0.399 nan 8.300 nan 0.000 0.454 217 V N 1.902 122.069 119.914 0.422 0.000 2.709 217 V HA 0.453 4.602 4.120 0.047 0.000 0.308 217 V C -1.277 174.872 176.094 0.091 0.000 1.062 217 V CA -0.881 61.468 62.300 0.082 0.000 0.901 217 V CB 2.084 33.651 31.823 -0.425 0.000 1.003 217 V HN 0.747 nan 8.190 nan 0.000 0.425 218 N N 4.666 123.430 118.700 0.106 0.000 2.437 218 N HA 0.492 5.261 4.740 0.047 0.000 0.259 218 N C -0.870 174.582 175.510 -0.096 0.000 0.983 218 N CA -0.284 52.844 53.050 0.130 0.000 0.937 218 N CB 2.016 40.727 38.487 0.373 0.000 1.122 218 N HN 0.537 nan 8.380 nan 0.000 0.499 219 L N 1.490 122.609 121.223 -0.172 0.000 2.261 219 L HA 0.383 4.752 4.340 0.047 0.000 0.289 219 L C 0.717 177.423 176.870 -0.272 0.000 1.059 219 L CA -0.800 53.862 54.840 -0.295 0.000 0.816 219 L CB 0.885 42.758 42.059 -0.310 0.000 1.191 219 L HN 0.451 nan 8.230 nan 0.000 0.431 220 A N 2.211 124.737 122.820 -0.491 0.000 3.004 220 A HA 0.260 4.608 4.320 0.047 0.000 0.286 220 A C 0.916 177.793 177.584 -1.178 0.000 1.632 220 A CA -0.448 50.995 52.037 -0.990 0.000 1.339 220 A CB -0.754 17.499 19.000 -1.245 0.000 1.136 220 A HN 0.725 nan 8.150 nan 0.000 0.577 221 T N -0.080 114.069 114.554 -0.674 0.000 4.058 221 T HA 0.523 4.902 4.350 0.047 0.000 0.252 221 T C -0.250 174.208 174.700 -0.402 0.000 1.264 221 T CA -0.431 61.398 62.100 -0.452 0.000 1.094 221 T CB -1.587 67.300 68.868 0.032 0.000 1.316 221 T HN 0.726 nan 8.240 nan 0.000 0.872 222 F N -2.575 116.938 119.950 -0.729 0.000 2.831 222 F HA 0.609 5.165 4.527 0.050 0.000 0.318 222 F C -0.812 174.665 175.800 -0.538 0.000 1.174 222 F CA -1.680 56.035 58.000 -0.475 0.000 0.918 222 F CB 0.127 38.964 39.000 -0.270 0.000 1.364 222 F HN 0.048 nan 8.300 nan 0.000 0.475 223 D N 0.166 120.615 120.400 0.081 0.000 2.811 223 D HA -0.231 4.437 4.640 0.047 0.000 0.231 223 D C 0.624 176.888 176.300 -0.059 0.000 1.157 223 D CA 1.178 55.210 54.000 0.055 0.000 0.716 223 D CB -1.439 39.422 40.800 0.102 0.000 1.077 223 D HN 0.529 nan 8.370 nan 0.000 0.428 224 F N -0.383 119.603 119.950 0.060 0.000 2.216 224 F HA -0.061 4.496 4.527 0.049 0.000 0.300 224 F C 1.396 177.229 175.800 0.056 0.000 1.085 224 F CA 0.805 58.812 58.000 0.010 0.000 1.326 224 F CB 0.171 39.165 39.000 -0.010 0.000 1.027 224 F HN 0.087 nan 8.300 nan 0.000 0.497 225 L N -0.387 121.033 121.223 0.328 0.000 2.381 225 L HA 0.479 4.848 4.340 0.047 0.000 0.268 225 L C 0.049 177.152 176.870 0.389 0.000 0.997 225 L CA -0.487 54.557 54.840 0.340 0.000 0.818 225 L CB 1.405 43.687 42.059 0.371 0.000 1.310 225 L HN -0.014 nan 8.230 nan 0.000 0.416 226 T N -1.517 113.193 114.554 0.261 0.000 2.883 226 T HA 0.550 4.929 4.350 0.047 0.000 0.301 226 T C -2.390 172.124 174.700 -0.310 0.000 1.158 226 T CA -1.546 60.504 62.100 -0.084 0.000 1.007 226 T CB 2.498 71.314 68.868 -0.087 0.000 1.186 226 T HN 0.368 nan 8.240 nan 0.000 0.499 227 P HA -0.009 nan 4.420 nan 0.000 0.222 227 P C 1.430 178.565 177.300 -0.275 0.000 1.147 227 P CA 1.101 63.704 63.100 -0.829 0.000 0.790 227 P CB -0.260 30.856 31.700 -0.974 0.000 0.780 228 A N 0.546 123.239 122.820 -0.213 0.000 1.897 228 A HA -0.087 4.261 4.320 0.047 0.000 0.215 228 A C 2.375 179.935 177.584 -0.041 0.000 1.181 228 A CA 1.056 53.028 52.037 -0.108 0.000 0.620 228 A CB -0.889 18.049 19.000 -0.103 0.000 0.821 228 A HN 0.067 nan 8.150 nan 0.000 0.443 229 R N -0.745 119.746 120.500 -0.015 0.000 2.161 229 R HA 0.047 4.416 4.340 0.047 0.000 0.213 229 R C -0.354 175.992 176.300 0.076 0.000 1.055 229 R CA 1.101 57.221 56.100 0.033 0.000 0.996 229 R CB -0.017 30.310 30.300 0.044 0.000 0.901 229 R HN 0.543 nan 8.270 nan 0.000 0.456 230 N N 0.181 118.961 118.700 0.133 0.000 2.723 230 N HA 0.102 4.870 4.740 0.047 0.000 0.290 230 N C -2.288 173.413 175.510 0.318 0.000 1.882 230 N CA -0.930 52.250 53.050 0.217 0.000 0.851 230 N CB 1.620 40.289 38.487 0.303 0.000 1.234 230 N HN -0.030 nan 8.380 nan 0.000 0.491 231 P HA -0.120 nan 4.420 nan 0.000 0.223 231 P C 0.251 177.676 177.300 0.209 0.000 1.151 231 P CA 1.227 64.432 63.100 0.175 0.000 0.787 231 P CB 0.491 32.234 31.700 0.073 0.000 0.788 232 E N -0.262 120.019 120.200 0.134 0.000 2.481 232 E HA 0.061 4.439 4.350 0.047 0.000 0.198 232 E C 0.427 177.011 176.600 -0.026 0.000 1.027 232 E CA 0.045 56.477 56.400 0.053 0.000 0.900 232 E CB 0.388 30.100 29.700 0.019 0.000 0.993 232 E HN 0.544 nan 8.360 nan 0.000 0.482 233 E N -0.057 120.106 120.200 -0.061 0.000 2.390 233 E HA 0.712 5.090 4.350 0.047 0.000 0.277 233 E C -1.362 174.902 176.600 -0.561 0.000 0.939 233 E CA -1.214 55.020 56.400 -0.277 0.000 0.769 233 E CB 1.817 31.377 29.700 -0.233 0.000 1.251 233 E HN -0.024 nan 8.360 nan 0.000 0.450 234 A N 1.668 123.875 122.820 -1.021 0.000 2.365 234 A HA 0.730 5.078 4.320 0.047 0.000 0.318 234 A C -1.327 175.456 177.584 -1.336 0.000 1.091 234 A CA -0.480 50.505 52.037 -1.754 0.000 0.763 234 A CB 1.701 19.226 19.000 -2.457 0.000 1.248 234 A HN 0.671 nan 8.150 nan 0.000 0.442 235 D N -0.475 119.338 120.400 -0.979 0.000 2.599 235 D HA 0.413 5.081 4.640 0.047 0.000 0.252 235 D C -1.353 174.921 176.300 -0.043 0.000 1.232 235 D CA -0.389 53.301 54.000 -0.517 0.000 0.819 235 D CB 0.660 41.268 40.800 -0.320 0.000 1.401 235 D HN 0.343 nan 8.370 nan 0.000 0.429 236 Y N 0.771 121.133 120.300 0.104 0.000 2.881 236 Y HA 0.018 4.596 4.550 0.047 0.000 0.335 236 Y C 1.995 178.018 175.900 0.205 0.000 1.263 236 Y CA 0.957 59.166 58.100 0.181 0.000 1.572 236 Y CB 0.447 38.937 38.460 0.050 0.000 1.237 236 Y HN 0.315 nan 8.280 nan 0.000 0.568 237 S N 1.244 117.208 115.700 0.440 0.000 2.517 237 S HA 0.436 4.934 4.470 0.047 0.000 0.214 237 S C 0.860 175.723 174.600 0.438 0.000 0.991 237 S CA 0.151 58.606 58.200 0.426 0.000 0.906 237 S CB 0.360 63.812 63.200 0.421 0.000 0.789 237 S HN 0.714 nan 8.310 nan 0.000 0.513 238 A N 1.956 125.004 122.820 0.380 0.000 3.339 238 A HA 0.515 4.863 4.320 0.047 0.000 0.219 238 A C -3.069 174.641 177.584 0.210 0.000 0.974 238 A CA -0.951 51.305 52.037 0.365 0.000 1.050 238 A CB 0.383 19.521 19.000 0.230 0.000 1.271 238 A HN 0.385 nan 8.150 nan 0.000 0.565 239 P HA 0.323 nan 4.420 nan 0.000 0.274 239 P C 0.939 178.198 177.300 -0.068 0.000 1.231 239 P CA -0.227 62.888 63.100 0.026 0.000 0.790 239 P CB 1.056 32.759 31.700 0.004 0.000 0.951 240 I N 0.324 120.778 120.570 -0.193 0.000 2.277 240 I HA -0.127 4.071 4.170 0.047 0.000 0.243 240 I C 0.688 176.465 176.117 -0.566 0.000 1.094 240 I CA 1.500 62.489 61.300 -0.518 0.000 1.393 240 I CB -0.333 37.208 38.000 -0.765 0.000 1.078 240 I HN 0.276 nan 8.210 nan 0.000 0.417 241 Y N -1.026 119.246 120.300 -0.047 0.000 2.602 241 Y HA 0.353 4.931 4.550 0.048 0.000 0.330 241 Y C 0.608 176.619 175.900 0.186 0.000 1.114 241 Y CA -1.003 57.140 58.100 0.072 0.000 1.182 241 Y CB 0.317 38.818 38.460 0.068 0.000 1.305 241 Y HN -0.045 nan 8.280 nan 0.000 0.502 242 H N 4.307 123.532 119.070 0.258 0.000 2.848 242 H HA 0.125 4.709 4.556 0.048 0.000 0.317 242 H C -2.496 172.878 175.328 0.076 0.000 1.046 242 H CA -1.550 54.547 56.048 0.082 0.000 1.470 242 H CB 1.060 30.839 29.762 0.028 0.000 1.483 242 H HN 0.318 nan 8.280 nan 0.000 0.548 243 P HA 0.098 nan 4.420 nan 0.000 0.288 243 P C 0.124 177.085 177.300 -0.564 0.000 1.363 243 P CA -0.424 62.170 63.100 -0.844 0.000 0.837 243 P CB 0.891 31.795 31.700 -1.327 0.000 0.981 244 D N 3.342 123.650 120.400 -0.153 0.000 2.221 244 D HA -0.121 4.547 4.640 0.047 0.000 0.204 244 D C 2.041 178.297 176.300 -0.073 0.000 0.982 244 D CA 1.487 55.487 54.000 0.000 0.000 0.857 244 D CB -0.315 40.526 40.800 0.068 0.000 0.934 244 D HN 0.534 nan 8.370 nan 0.000 0.475 245 G N 0.141 108.862 108.800 -0.133 0.000 2.559 245 G HA2 -0.114 3.875 3.960 0.047 0.000 0.216 245 G HA3 -0.114 3.875 3.960 0.047 0.000 0.216 245 G C 0.589 175.404 174.900 -0.142 0.000 1.126 245 G CA 0.073 45.106 45.100 -0.111 0.000 0.778 245 G HN 0.105 nan 8.290 nan 0.000 0.543 246 S N 0.409 115.989 115.700 -0.200 0.000 2.399 246 S HA 0.309 4.807 4.470 0.047 0.000 0.301 246 S C 0.146 174.662 174.600 -0.140 0.000 1.093 246 S CA -0.580 57.504 58.200 -0.193 0.000 1.077 246 S CB 1.332 64.396 63.200 -0.226 0.000 0.980 246 S HN 0.448 nan 8.310 nan 0.000 0.494 247 K N 2.913 123.241 120.400 -0.120 0.000 2.447 247 K HA -0.000 4.348 4.320 0.047 0.000 0.281 247 K C -0.322 176.237 176.600 -0.068 0.000 1.031 247 K CA 0.307 56.546 56.287 -0.079 0.000 1.019 247 K CB 0.032 32.483 32.500 -0.082 0.000 0.918 247 K HN 0.491 nan 8.250 nan 0.000 0.476 248 D N 1.183 121.565 120.400 -0.031 0.000 3.076 248 D HA -0.212 4.456 4.640 0.047 0.000 0.218 248 D C -0.475 175.814 176.300 -0.018 0.000 1.156 248 D CA 0.828 54.814 54.000 -0.022 0.000 0.921 248 D CB -0.794 39.984 40.800 -0.037 0.000 1.113 248 D HN 0.717 nan 8.370 nan 0.000 0.418 249 R N 0.968 121.465 120.500 -0.006 0.000 2.489 249 R HA 0.223 4.592 4.340 0.047 0.000 0.287 249 R C 0.421 176.748 176.300 0.046 0.000 1.053 249 R CA -0.254 55.837 56.100 -0.015 0.000 1.036 249 R CB 0.315 30.557 30.300 -0.097 0.000 0.966 249 R HN 0.136 nan 8.270 nan 0.000 0.432 250 L N 4.521 125.701 121.223 -0.071 0.000 2.513 250 L HA 0.004 4.372 4.340 0.047 0.000 0.272 250 L C 1.507 178.233 176.870 -0.240 0.000 1.187 250 L CA 0.037 54.787 54.840 -0.150 0.000 0.895 250 L CB 0.802 42.715 42.059 -0.244 0.000 1.147 250 L HN 0.812 nan 8.230 nan 0.000 0.483 251 A N 2.771 125.455 122.820 -0.226 0.000 2.168 251 A HA -0.113 4.235 4.320 0.047 0.000 0.215 251 A C 1.760 179.056 177.584 -0.479 0.000 1.152 251 A CA 0.705 52.538 52.037 -0.340 0.000 0.716 251 A CB -0.643 18.105 19.000 -0.421 0.000 0.794 251 A HN 0.930 nan 8.150 nan 0.000 0.465 252 H N -0.910 117.742 119.070 -0.697 0.000 2.539 252 H HA 0.207 4.791 4.556 0.047 0.000 0.267 252 H C 0.411 175.430 175.328 -0.515 0.000 0.982 252 H CA -0.033 55.349 56.048 -1.110 0.000 1.146 252 H CB -0.600 28.524 29.762 -1.063 0.000 1.382 252 H HN 0.389 nan 8.280 nan 0.000 0.577 253 L N 3.076 123.828 121.223 -0.785 0.000 2.727 253 L HA 0.167 4.535 4.340 0.047 0.000 0.237 253 L C -0.498 175.582 176.870 -1.316 0.000 1.370 253 L CA -0.258 54.002 54.840 -0.967 0.000 1.248 253 L CB -0.903 40.775 42.059 -0.635 0.000 1.556 253 L HN 0.348 nan 8.230 nan 0.000 0.420 254 N N -1.866 116.206 118.700 -1.048 0.000 2.591 254 N HA 0.501 5.269 4.740 0.047 0.000 0.263 254 N C 0.290 175.656 175.510 -0.240 0.000 1.308 254 N CA -0.305 52.335 53.050 -0.682 0.000 0.837 254 N CB 1.279 39.624 38.487 -0.236 0.000 1.548 254 N HN -0.083 nan 8.380 nan 0.000 0.493 255 A N 0.322 123.106 122.820 -0.060 0.000 1.877 255 A HA -0.204 4.144 4.320 0.047 0.000 0.216 255 A C 1.644 179.209 177.584 -0.032 0.000 1.186 255 A CA 2.208 54.263 52.037 0.029 0.000 0.620 255 A CB -1.235 17.691 19.000 -0.123 0.000 0.822 255 A HN 0.908 nan 8.150 nan 0.000 0.443 256 D N -1.503 118.773 120.400 -0.207 0.000 2.123 256 D HA -0.200 4.469 4.640 0.047 0.000 0.196 256 D C 1.642 178.039 176.300 0.162 0.000 0.992 256 D CA 1.551 55.536 54.000 -0.025 0.000 0.833 256 D CB -0.266 40.458 40.800 -0.126 0.000 0.954 256 D HN 0.391 nan 8.370 nan 0.000 0.455 257 F N 0.744 120.731 119.950 0.061 0.000 2.095 257 F HA -0.218 4.337 4.527 0.047 0.000 0.298 257 F C 2.285 178.193 175.800 0.181 0.000 1.104 257 F CA 1.403 59.472 58.000 0.115 0.000 1.232 257 F CB -0.179 38.855 39.000 0.058 0.000 0.987 257 F HN -0.034 nan 8.300 nan 0.000 0.475 258 Q N 0.067 120.055 119.800 0.313 0.000 2.084 258 Q HA -0.145 4.223 4.340 0.047 0.000 0.202 258 Q C 2.571 178.730 176.000 0.265 0.000 0.978 258 Q CA 1.725 57.703 55.803 0.292 0.000 0.844 258 Q CB -1.096 27.804 28.738 0.270 0.000 0.898 258 Q HN 0.402 nan 8.270 nan 0.000 0.426 259 V N 1.716 121.752 119.914 0.203 0.000 2.270 259 V HA -0.209 3.939 4.120 0.047 0.000 0.245 259 V C 2.280 178.492 176.094 0.197 0.000 1.043 259 V CA 1.723 64.150 62.300 0.212 0.000 1.014 259 V CB -0.426 31.552 31.823 0.257 0.000 0.645 259 V HN 0.302 nan 8.190 nan 0.000 0.447 260 E N -0.713 119.558 120.200 0.120 0.000 2.110 260 E HA -0.244 4.135 4.350 0.047 0.000 0.193 260 E C 1.994 178.578 176.600 -0.027 0.000 0.988 260 E CA 1.484 57.907 56.400 0.038 0.000 0.804 260 E CB -0.438 29.265 29.700 0.004 0.000 0.745 260 E HN 0.765 nan 8.360 nan 0.000 0.458 261 Y N -0.040 120.132 120.300 -0.212 0.000 2.097 261 Y HA -0.266 4.312 4.550 0.047 0.000 0.282 261 Y C 2.039 177.907 175.900 -0.052 0.000 1.152 261 Y CA 1.876 59.842 58.100 -0.224 0.000 1.136 261 Y CB -0.505 37.796 38.460 -0.265 0.000 0.975 261 Y HN 0.005 nan 8.280 nan 0.000 0.498 262 W N 0.239 121.546 121.300 0.011 0.000 2.363 262 W HA -0.167 4.522 4.660 0.049 0.000 0.296 262 W C 2.241 178.761 176.519 0.002 0.000 1.212 262 W CA 1.680 59.020 57.345 -0.009 0.000 1.260 262 W CB -0.558 28.920 29.460 0.030 0.000 1.131 262 W HN 0.081 nan 8.180 nan 0.000 0.530 263 L N -0.336 121.005 121.223 0.198 0.000 2.141 263 L HA -0.199 4.169 4.340 0.047 0.000 0.209 263 L C 2.373 179.244 176.870 0.002 0.000 1.094 263 L CA 1.410 56.326 54.840 0.125 0.000 0.763 263 L CB -1.100 41.018 42.059 0.097 0.000 0.908 263 L HN -0.122 nan 8.230 nan 0.000 0.437 264 S N -0.638 114.999 115.700 -0.106 0.000 2.399 264 S HA -0.168 4.331 4.470 0.047 0.000 0.231 264 S C 1.661 176.138 174.600 -0.205 0.000 1.022 264 S CA 0.914 59.009 58.200 -0.175 0.000 0.983 264 S CB -0.199 62.830 63.200 -0.284 0.000 0.803 264 S HN 0.418 nan 8.310 nan 0.000 0.480 265 Q N 0.260 119.896 119.800 -0.272 0.000 2.320 265 Q HA 0.304 4.672 4.340 0.047 0.000 0.201 265 Q C 1.264 177.214 176.000 -0.084 0.000 0.910 265 Q CA 0.529 56.175 55.803 -0.262 0.000 0.946 265 Q CB 0.081 28.532 28.738 -0.478 0.000 1.062 265 Q HN 0.687 nan 8.270 nan 0.000 0.503 266 G N 0.995 109.791 108.800 -0.007 0.000 2.143 266 G HA2 -0.298 3.691 3.960 0.047 0.000 0.249 266 G HA3 -0.298 3.691 3.960 0.047 0.000 0.249 266 G C -0.180 174.802 174.900 0.137 0.000 0.981 266 G CA -0.212 44.917 45.100 0.049 0.000 0.665 266 G HN 0.389 nan 8.290 nan 0.000 0.528 267 F N 2.252 122.243 119.950 0.068 0.000 2.495 267 F HA 0.491 5.046 4.527 0.047 0.000 0.365 267 F C -1.334 174.557 175.800 0.150 0.000 1.090 267 F CA -1.823 56.282 58.000 0.175 0.000 1.235 267 F CB 0.964 40.199 39.000 0.392 0.000 1.119 267 F HN -0.037 nan 8.300 nan 0.000 0.562 268 P HA 0.002 nan 4.420 nan 0.000 0.267 268 P C 0.262 177.585 177.300 0.039 0.000 1.205 268 P CA 0.115 63.156 63.100 -0.098 0.000 0.765 268 P CB 1.031 32.618 31.700 -0.187 0.000 0.828 269 S N 3.109 118.855 115.700 0.077 0.000 2.370 269 S HA -0.235 4.263 4.470 0.047 0.000 0.226 269 S C 1.301 175.957 174.600 0.092 0.000 1.033 269 S CA 1.582 59.847 58.200 0.108 0.000 1.011 269 S CB -1.213 62.022 63.200 0.058 0.000 0.852 269 S HN 0.558 nan 8.310 nan 0.000 0.457 270 N N 1.172 119.899 118.700 0.046 0.000 2.515 270 N HA 0.046 4.814 4.740 0.047 0.000 0.191 270 N C 0.689 176.239 175.510 0.067 0.000 1.182 270 N CA 0.273 53.347 53.050 0.041 0.000 0.879 270 N CB -0.377 38.120 38.487 0.018 0.000 0.984 270 N HN 0.557 nan 8.380 nan 0.000 0.453 271 K N -0.016 120.446 120.400 0.103 0.000 2.373 271 K HA 0.325 4.674 4.320 0.047 0.000 0.202 271 K C -0.203 176.636 176.600 0.398 0.000 1.025 271 K CA -0.078 56.337 56.287 0.213 0.000 1.115 271 K CB 0.669 33.199 32.500 0.051 0.000 0.858 271 K HN 0.205 nan 8.250 nan 0.000 0.525 272 I N 1.758 122.495 120.570 0.278 0.000 2.377 272 I HA 0.171 4.369 4.170 0.047 0.000 0.293 272 I C -0.561 175.620 176.117 0.106 0.000 0.987 272 I CA -0.914 60.511 61.300 0.210 0.000 1.185 272 I CB 1.392 39.504 38.000 0.187 0.000 1.341 272 I HN -0.001 nan 8.210 nan 0.000 0.455 273 N N 5.784 124.533 118.700 0.082 0.000 2.372 273 N HA 0.361 5.129 4.740 0.047 0.000 0.291 273 N C -0.933 174.623 175.510 0.077 0.000 1.024 273 N CA -0.649 52.438 53.050 0.061 0.000 0.873 273 N CB 2.543 41.058 38.487 0.046 0.000 1.206 273 N HN 0.353 nan 8.380 nan 0.000 0.486 274 L N 1.650 122.932 121.223 0.097 0.000 2.361 274 L HA 0.392 4.760 4.340 0.047 0.000 0.278 274 L C 0.782 177.757 176.870 0.175 0.000 1.113 274 L CA -0.090 54.822 54.840 0.120 0.000 0.849 274 L CB 0.200 42.348 42.059 0.148 0.000 1.155 274 L HN 0.593 nan 8.230 nan 0.000 0.452 275 G N 4.962 113.883 108.800 0.201 0.000 2.380 275 G HA2 0.499 4.487 3.960 0.047 0.000 0.262 275 G HA3 0.499 4.487 3.960 0.047 0.000 0.262 275 G C -1.053 174.117 174.900 0.450 0.000 1.243 275 G CA -0.345 45.010 45.100 0.425 0.000 0.865 275 G HN 0.546 nan 8.290 nan 0.000 0.513 276 V N 1.519 121.659 119.914 0.376 0.000 2.638 276 V HA 0.704 4.853 4.120 0.047 0.000 0.306 276 V C 0.356 176.324 176.094 -0.209 0.000 1.052 276 V CA -0.854 61.503 62.300 0.095 0.000 0.885 276 V CB 1.574 33.428 31.823 0.051 0.000 0.999 276 V HN 1.117 nan 8.190 nan 0.000 0.424 277 A N 2.418 124.872 122.820 -0.610 0.000 2.306 277 A HA 0.662 5.010 4.320 0.047 0.000 0.314 277 A C 0.940 178.300 177.584 -0.373 0.000 1.164 277 A CA 0.225 51.767 52.037 -0.826 0.000 0.822 277 A CB 1.088 19.159 19.000 -1.549 0.000 1.130 277 A HN 1.049 nan 8.150 nan 0.000 0.496 278 T N -1.425 113.063 114.554 -0.110 0.000 3.060 278 T HA 0.230 4.608 4.350 0.047 0.000 0.249 278 T C 0.245 175.048 174.700 0.172 0.000 1.079 278 T CA 0.648 62.794 62.100 0.077 0.000 1.013 278 T CB -0.688 68.326 68.868 0.242 0.000 0.975 278 T HN 0.703 nan 8.240 nan 0.000 0.518 279 Y N 0.095 120.424 120.300 0.049 0.000 2.528 279 Y HA 0.847 5.428 4.550 0.052 0.000 0.335 279 Y C 0.282 176.173 175.900 -0.015 0.000 1.093 279 Y CA -2.261 55.818 58.100 -0.035 0.000 1.134 279 Y CB 0.819 39.122 38.460 -0.262 0.000 1.253 279 Y HN 0.060 nan 8.280 nan 0.000 0.478 280 G N 1.108 109.960 108.800 0.086 0.000 2.434 280 G HA2 0.338 4.327 3.960 0.047 0.000 0.330 280 G HA3 0.338 4.327 3.960 0.047 0.000 0.330 280 G C -1.189 173.768 174.900 0.095 0.000 1.155 280 G CA -1.276 43.866 45.100 0.070 0.000 0.917 280 G HN 0.688 nan 8.290 nan 0.000 0.493 281 N N 0.260 119.024 118.700 0.105 0.000 2.422 281 N HA 0.503 5.271 4.740 0.047 0.000 0.266 281 N C -0.553 174.994 175.510 0.061 0.000 1.007 281 N CA -0.113 52.952 53.050 0.025 0.000 0.941 281 N CB 1.967 40.477 38.487 0.038 0.000 1.115 281 N HN 0.621 nan 8.380 nan 0.000 0.492 282 A N 3.301 126.063 122.820 -0.096 0.000 2.319 282 A HA 0.486 4.834 4.320 0.047 0.000 0.310 282 A C -0.881 176.713 177.584 0.016 0.000 1.152 282 A CA -0.770 51.312 52.037 0.075 0.000 0.783 282 A CB 1.128 20.127 19.000 -0.002 0.000 1.184 282 A HN 0.599 nan 8.150 nan 0.000 0.474 283 W N 2.049 123.445 121.300 0.160 0.000 2.496 283 W HA 0.351 5.042 4.660 0.051 0.000 0.327 283 W C 0.391 176.971 176.519 0.101 0.000 1.086 283 W CA -0.596 56.826 57.345 0.128 0.000 1.222 283 W CB 1.661 31.212 29.460 0.151 0.000 1.304 283 W HN 0.721 nan 8.180 nan 0.000 0.547 284 K N 3.379 123.930 120.400 0.251 0.000 2.297 284 K HA 0.322 4.671 4.320 0.047 0.000 0.286 284 K C -0.349 176.355 176.600 0.173 0.000 1.053 284 K CA -0.197 56.188 56.287 0.164 0.000 0.940 284 K CB 0.435 32.987 32.500 0.087 0.000 1.019 284 K HN 0.431 nan 8.250 nan 0.000 0.475 285 L N 3.008 124.318 121.223 0.144 0.000 2.439 285 L HA 0.390 4.758 4.340 0.047 0.000 0.259 285 L C 0.701 177.608 176.870 0.060 0.000 1.129 285 L CA -0.717 54.184 54.840 0.101 0.000 0.803 285 L CB 1.534 43.666 42.059 0.122 0.000 1.161 285 L HN 0.852 nan 8.230 nan 0.000 0.462 286 T N -3.061 111.513 114.554 0.033 0.000 2.910 286 T HA 0.302 4.681 4.350 0.047 0.000 0.287 286 T C 0.573 175.281 174.700 0.013 0.000 1.050 286 T CA -0.843 61.269 62.100 0.020 0.000 1.011 286 T CB 2.064 70.938 68.868 0.009 0.000 1.195 286 T HN 0.458 nan 8.240 nan 0.000 0.540 287 K N 0.192 120.597 120.400 0.008 0.000 2.074 287 K HA -0.124 4.224 4.320 0.047 0.000 0.209 287 K C 1.449 178.047 176.600 -0.002 0.000 1.048 287 K CA 1.869 58.159 56.287 0.005 0.000 0.926 287 K CB -0.501 32.000 32.500 0.002 0.000 0.713 287 K HN 0.595 nan 8.250 nan 0.000 0.444 288 D N -0.383 120.011 120.400 -0.009 0.000 2.392 288 D HA -0.032 4.636 4.640 0.047 0.000 0.228 288 D C 1.157 177.436 176.300 -0.035 0.000 1.003 288 D CA 0.524 54.512 54.000 -0.021 0.000 0.917 288 D CB 0.131 40.918 40.800 -0.022 0.000 0.890 288 D HN 0.130 nan 8.370 nan 0.000 0.532 289 S N -0.330 115.349 115.700 -0.034 0.000 2.481 289 S HA 0.229 4.727 4.470 0.047 0.000 0.231 289 S C 1.277 175.846 174.600 -0.051 0.000 0.996 289 S CA 0.503 58.665 58.200 -0.063 0.000 0.942 289 S CB 0.155 63.321 63.200 -0.056 0.000 0.768 289 S HN 0.542 nan 8.310 nan 0.000 0.520 290 G N 0.840 109.631 108.800 -0.015 0.000 2.760 290 G HA2 -0.199 3.789 3.960 0.047 0.000 0.246 290 G HA3 -0.199 3.789 3.960 0.047 0.000 0.246 290 G C 0.067 174.999 174.900 0.054 0.000 1.359 290 G CA -0.317 44.785 45.100 0.003 0.000 0.861 290 G HN 0.307 nan 8.290 nan 0.000 0.541 291 L N 0.271 121.535 121.223 0.069 0.000 2.640 291 L HA 0.297 4.665 4.340 0.047 0.000 0.230 291 L C 1.236 178.248 176.870 0.236 0.000 1.123 291 L CA 0.210 55.131 54.840 0.136 0.000 0.900 291 L CB -0.065 42.042 42.059 0.079 0.000 1.146 291 L HN 0.527 nan 8.230 nan 0.000 0.484 292 E N -0.059 120.216 120.200 0.124 0.000 2.283 292 E HA 0.289 4.667 4.350 0.047 0.000 0.271 292 E C 0.649 177.168 176.600 -0.135 0.000 1.031 292 E CA -0.020 56.420 56.400 0.067 0.000 0.868 292 E CB 1.514 31.202 29.700 -0.019 0.000 1.094 292 E HN 0.090 nan 8.360 nan 0.000 0.401 293 G N 1.173 109.714 108.800 -0.432 0.000 3.020 293 G HA2 0.055 4.043 3.960 0.047 0.000 0.217 293 G HA3 0.055 4.043 3.960 0.047 0.000 0.217 293 G C 0.283 175.027 174.900 -0.260 0.000 1.144 293 G CA -0.169 44.401 45.100 -0.882 0.000 0.760 293 G HN 0.278 nan 8.290 nan 0.000 0.548 294 V N 3.373 123.172 119.914 -0.192 0.000 2.555 294 V HA 0.218 4.367 4.120 0.047 0.000 0.286 294 V C -1.439 174.501 176.094 -0.256 0.000 1.044 294 V CA -1.334 60.879 62.300 -0.145 0.000 1.026 294 V CB 1.464 33.242 31.823 -0.075 0.000 0.981 294 V HN 0.148 nan 8.190 nan 0.000 0.480 295 P HA 0.251 nan 4.420 nan 0.000 0.276 295 P C -0.569 176.517 177.300 -0.357 0.000 1.261 295 P CA -0.385 62.402 63.100 -0.522 0.000 0.800 295 P CB 0.730 32.015 31.700 -0.692 0.000 1.066 296 V N 0.980 120.687 119.914 -0.344 0.000 2.572 296 V HA 0.038 4.187 4.120 0.047 0.000 0.291 296 V C 0.538 176.333 176.094 -0.498 0.000 1.039 296 V CA -0.205 61.829 62.300 -0.443 0.000 1.055 296 V CB 0.897 32.523 31.823 -0.328 0.000 0.969 296 V HN 0.196 nan 8.190 nan 0.000 0.482 297 V N 8.631 128.105 119.914 -0.733 0.000 2.385 297 V HA 0.293 4.441 4.120 0.047 0.000 0.269 297 V C -1.700 174.096 176.094 -0.497 0.000 1.043 297 V CA -1.296 60.597 62.300 -0.679 0.000 0.906 297 V CB 1.168 32.366 31.823 -1.042 0.000 0.995 297 V HN 0.780 nan 8.190 nan 0.000 0.467 298 P HA 0.259 nan 4.420 nan 0.000 0.278 298 P C -0.257 176.942 177.300 -0.168 0.000 1.266 298 P CA -0.152 62.814 63.100 -0.222 0.000 0.807 298 P CB 0.722 32.326 31.700 -0.160 0.000 1.094 299 E N -2.143 117.988 120.200 -0.115 0.000 2.360 299 E HA -0.159 4.219 4.350 0.047 0.000 0.238 299 E C 0.365 176.938 176.600 -0.045 0.000 1.186 299 E CA 0.927 57.289 56.400 -0.065 0.000 0.719 299 E CB -2.641 27.028 29.700 -0.052 0.000 1.236 299 E HN 0.715 nan 8.360 nan 0.000 0.386 300 T N -3.227 111.296 114.554 -0.051 0.000 2.754 300 T HA 0.396 4.775 4.350 0.047 0.000 0.286 300 T C 0.706 175.454 174.700 0.079 0.000 0.997 300 T CA -0.109 62.007 62.100 0.027 0.000 0.982 300 T CB 1.917 70.818 68.868 0.054 0.000 1.027 300 T HN 0.052 nan 8.240 nan 0.000 0.529 301 S N 0.220 115.993 115.700 0.122 0.000 2.526 301 S HA 0.555 5.053 4.470 0.047 0.000 0.220 301 S C 0.526 175.176 174.600 0.083 0.000 1.159 301 S CA 0.223 58.472 58.200 0.083 0.000 1.196 301 S CB -1.197 62.036 63.200 0.055 0.000 1.225 301 S HN 1.633 nan 8.310 nan 0.000 0.432 302 G N 2.942 111.809 108.800 0.112 0.000 2.642 302 G HA2 -0.180 3.808 3.960 0.047 0.000 0.231 302 G HA3 -0.180 3.808 3.960 0.047 0.000 0.231 302 G C -3.133 171.749 174.900 -0.031 0.000 1.338 302 G CA -0.585 44.533 45.100 0.030 0.000 0.883 302 G HN 0.428 nan 8.290 nan 0.000 0.570 303 P HA 0.495 nan 4.420 nan 0.000 0.275 303 P C 0.299 177.563 177.300 -0.059 0.000 1.227 303 P CA 0.687 63.699 63.100 -0.147 0.000 0.781 303 P CB 0.846 32.455 31.700 -0.151 0.000 0.906 304 A N 5.202 127.995 122.820 -0.045 0.000 2.466 304 A HA 0.350 4.699 4.320 0.047 0.000 0.238 304 A C -1.995 175.556 177.584 -0.055 0.000 1.074 304 A CA -1.094 50.932 52.037 -0.018 0.000 0.774 304 A CB -1.607 17.394 19.000 0.001 0.000 1.015 304 A HN 0.424 nan 8.150 nan 0.000 0.498 305 P HA 0.055 nan 4.420 nan 0.000 0.265 305 P C -0.147 177.087 177.300 -0.110 0.000 1.187 305 P CA 0.235 63.293 63.100 -0.069 0.000 0.766 305 P CB 0.267 31.925 31.700 -0.069 0.000 0.820 306 E N 1.638 121.781 120.200 -0.094 0.000 2.418 306 E HA 0.219 4.598 4.350 0.047 0.000 0.261 306 E C 0.525 177.006 176.600 -0.199 0.000 1.070 306 E CA -0.693 55.640 56.400 -0.111 0.000 0.931 306 E CB 0.128 29.795 29.700 -0.054 0.000 0.954 306 E HN 0.442 nan 8.360 nan 0.000 0.439 307 G N 1.046 109.722 108.800 -0.207 0.000 2.527 307 G HA2 0.126 4.114 3.960 0.047 0.000 0.248 307 G HA3 0.126 4.114 3.960 0.047 0.000 0.248 307 G C -0.170 174.621 174.900 -0.183 0.000 1.231 307 G CA -0.717 44.206 45.100 -0.295 0.000 0.838 307 G HN 0.533 nan 8.290 nan 0.000 0.570 308 F N -0.508 119.423 119.950 -0.032 0.000 2.407 308 F HA 0.003 4.549 4.527 0.031 0.000 0.299 308 F C 2.784 178.578 175.800 -0.010 0.000 1.097 308 F CA 0.928 58.914 58.000 -0.022 0.000 1.422 308 F CB -0.242 38.741 39.000 -0.028 0.000 1.067 308 F HN 0.497 nan 8.300 nan 0.000 0.539 309 Q N -0.695 119.185 119.800 0.132 0.000 2.259 309 Q HA -0.031 4.337 4.340 0.047 0.000 0.201 309 Q C 2.203 178.274 176.000 0.118 0.000 0.938 309 Q CA 1.453 57.318 55.803 0.102 0.000 0.872 309 Q CB -0.177 28.593 28.738 0.053 0.000 0.971 309 Q HN 0.416 nan 8.270 nan 0.000 0.494 310 S N -0.237 115.520 115.700 0.094 0.000 2.492 310 S HA 0.004 4.502 4.470 0.047 0.000 0.218 310 S C 0.567 175.218 174.600 0.084 0.000 1.016 310 S CA -0.207 58.075 58.200 0.138 0.000 0.916 310 S CB 0.192 63.416 63.200 0.040 0.000 0.791 310 S HN 0.254 nan 8.310 nan 0.000 0.513 311 Q N 0.776 120.603 119.800 0.044 0.000 2.451 311 Q HA -0.150 4.218 4.340 0.047 0.000 0.305 311 Q C -1.135 174.871 176.000 0.010 0.000 1.345 311 Q CA 0.776 56.603 55.803 0.040 0.000 0.854 311 Q CB -1.534 27.245 28.738 0.068 0.000 1.162 311 Q HN 0.631 nan 8.270 nan 0.000 0.440 312 K N 0.465 120.845 120.400 -0.034 0.000 2.690 312 K HA 0.335 4.683 4.320 0.047 0.000 0.243 312 K C -2.721 173.822 176.600 -0.094 0.000 0.982 312 K CA -1.921 54.328 56.287 -0.064 0.000 0.955 312 K CB 1.955 34.403 32.500 -0.086 0.000 1.185 312 K HN -0.158 nan 8.250 nan 0.000 0.467 313 P HA -0.088 nan 4.420 nan 0.000 0.260 313 P C 0.790 178.014 177.300 -0.127 0.000 1.172 313 P CA 1.208 64.252 63.100 -0.092 0.000 0.760 313 P CB 0.517 32.174 31.700 -0.072 0.000 0.773 314 G N 2.030 110.745 108.800 -0.142 0.000 2.176 314 G HA2 -0.250 3.738 3.960 0.047 0.000 0.253 314 G HA3 -0.250 3.738 3.960 0.047 0.000 0.253 314 G C -0.273 174.520 174.900 -0.178 0.000 0.979 314 G CA -0.011 44.973 45.100 -0.192 0.000 0.641 314 G HN 0.595 nan 8.290 nan 0.000 0.530 315 L N 0.365 121.494 121.223 -0.158 0.000 2.346 315 L HA 0.893 5.262 4.340 0.047 0.000 0.274 315 L C -0.468 176.299 176.870 -0.172 0.000 1.007 315 L CA -1.155 53.590 54.840 -0.160 0.000 0.818 315 L CB 1.462 43.364 42.059 -0.262 0.000 1.284 315 L HN 0.100 nan 8.230 nan 0.000 0.424 316 L N 3.248 124.382 121.223 -0.148 0.000 2.422 316 L HA 0.534 4.902 4.340 0.047 0.000 0.264 316 L C -0.066 176.722 176.870 -0.136 0.000 0.984 316 L CA -0.681 54.063 54.840 -0.161 0.000 0.819 316 L CB 2.384 44.346 42.059 -0.161 0.000 1.330 316 L HN 0.719 nan 8.230 nan 0.000 0.410 317 S N 0.279 115.913 115.700 -0.110 0.000 2.600 317 S HA 0.079 4.578 4.470 0.047 0.000 0.265 317 S C 0.881 175.521 174.600 0.068 0.000 1.325 317 S CA -0.172 58.052 58.200 0.040 0.000 1.002 317 S CB 0.690 63.991 63.200 0.169 0.000 0.921 317 S HN 0.603 nan 8.310 nan 0.000 0.554 318 Y N 1.851 122.175 120.300 0.041 0.000 2.181 318 Y HA -0.060 4.517 4.550 0.045 0.000 0.288 318 Y C 2.491 178.360 175.900 -0.053 0.000 1.146 318 Y CA 1.757 59.858 58.100 0.003 0.000 1.164 318 Y CB -1.188 37.309 38.460 0.063 0.000 0.982 318 Y HN 0.827 nan 8.280 nan 0.000 0.515 319 A N 0.237 122.928 122.820 -0.216 0.000 1.933 319 A HA -0.206 4.142 4.320 0.047 0.000 0.218 319 A C 2.090 179.498 177.584 -0.294 0.000 1.175 319 A CA 1.888 53.723 52.037 -0.336 0.000 0.628 319 A CB -0.701 18.166 19.000 -0.223 0.000 0.814 319 A HN 0.646 nan 8.150 nan 0.000 0.444 320 E N -0.438 119.638 120.200 -0.207 0.000 2.150 320 E HA -0.125 4.253 4.350 0.047 0.000 0.193 320 E C 1.797 178.246 176.600 -0.252 0.000 0.985 320 E CA 1.171 57.453 56.400 -0.196 0.000 0.814 320 E CB -0.246 29.357 29.700 -0.161 0.000 0.752 320 E HN 0.735 nan 8.360 nan 0.000 0.466 321 I N 0.509 120.892 120.570 -0.312 0.000 2.277 321 I HA -0.236 3.963 4.170 0.047 0.000 0.243 321 I C 2.732 178.626 176.117 -0.373 0.000 1.094 321 I CA 0.374 61.442 61.300 -0.387 0.000 1.393 321 I CB -0.293 37.359 38.000 -0.580 0.000 1.078 321 I HN 0.271 nan 8.210 nan 0.000 0.417 322 c N 1.560 119.875 118.600 -0.475 0.000 2.413 322 c HA -0.112 4.487 4.570 0.047 0.000 0.277 322 c C 2.887 176.824 174.090 -0.256 0.000 1.265 322 c CA 1.255 57.337 56.329 -0.411 0.000 1.752 322 c CB -1.648 40.449 42.510 -0.689 0.000 1.998 322 c HN 0.627 nan 8.230 nan 0.000 0.489 323 G N -0.410 108.239 108.800 -0.252 0.000 2.509 323 G HA2 -0.089 3.900 3.960 0.047 0.000 0.218 323 G HA3 -0.089 3.900 3.960 0.047 0.000 0.218 323 G C 1.782 176.595 174.900 -0.146 0.000 1.124 323 G CA 0.472 45.468 45.100 -0.174 0.000 0.776 323 G HN 0.724 nan 8.290 nan 0.000 0.547 324 K N -0.478 119.822 120.400 -0.166 0.000 2.361 324 K HA 0.288 4.636 4.320 0.047 0.000 0.194 324 K C 0.508 177.032 176.600 -0.126 0.000 1.032 324 K CA -0.351 55.849 56.287 -0.145 0.000 1.048 324 K CB 0.316 32.719 32.500 -0.161 0.000 0.842 324 K HN 0.211 nan 8.250 nan 0.000 0.526 325 L N 2.695 123.849 121.223 -0.115 0.000 2.483 325 L HA -0.004 4.365 4.340 0.047 0.000 0.276 325 L C 0.749 177.581 176.870 -0.064 0.000 1.213 325 L CA -0.308 54.488 54.840 -0.073 0.000 0.843 325 L CB 0.367 42.404 42.059 -0.036 0.000 1.107 325 L HN 0.145 nan 8.230 nan 0.000 0.487 326 S N 2.267 117.935 115.700 -0.053 0.000 2.549 326 S HA 0.246 4.745 4.470 0.047 0.000 0.283 326 S C -0.210 174.374 174.600 -0.027 0.000 1.320 326 S CA -0.721 57.449 58.200 -0.051 0.000 1.058 326 S CB 0.984 64.156 63.200 -0.047 0.000 0.882 326 S HN 0.634 nan 8.310 nan 0.000 0.498 327 N N 1.944 120.630 118.700 -0.024 0.000 2.525 327 N HA 0.463 5.231 4.740 0.047 0.000 0.270 327 N C -2.391 173.127 175.510 0.014 0.000 1.321 327 N CA -1.955 51.094 53.050 -0.001 0.000 0.797 327 N CB 1.881 40.369 38.487 0.001 0.000 1.529 327 N HN 0.208 nan 8.380 nan 0.000 0.491 328 P HA -0.161 nan 4.420 nan 0.000 0.216 328 P C 1.174 178.521 177.300 0.077 0.000 1.150 328 P CA 1.263 64.388 63.100 0.043 0.000 0.843 328 P CB 0.564 32.285 31.700 0.035 0.000 0.787 329 Q N 0.383 120.231 119.800 0.080 0.000 2.084 329 Q HA -0.154 4.214 4.340 0.047 0.000 0.202 329 Q C 1.219 177.366 176.000 0.244 0.000 0.978 329 Q CA 1.809 57.696 55.803 0.140 0.000 0.844 329 Q CB -0.640 28.158 28.738 0.100 0.000 0.898 329 Q HN 0.344 nan 8.270 nan 0.000 0.426 330 N N -0.711 118.035 118.700 0.076 0.000 2.322 330 N HA -0.042 4.726 4.740 0.047 0.000 0.194 330 N C 1.270 176.636 175.510 -0.240 0.000 1.126 330 N CA 0.163 53.131 53.050 -0.137 0.000 0.845 330 N CB -0.233 38.159 38.487 -0.158 0.000 0.976 330 N HN 0.145 nan 8.380 nan 0.000 0.475 331 Q N -0.085 119.704 119.800 -0.019 0.000 2.173 331 Q HA -0.186 4.182 4.340 0.047 0.000 0.208 331 Q C 1.035 177.026 176.000 -0.016 0.000 0.989 331 Q CA 2.206 58.009 55.803 0.000 0.000 0.872 331 Q CB -0.354 28.432 28.738 0.080 0.000 0.909 331 Q HN 0.754 nan 8.270 nan 0.000 0.420 332 F N -1.030 118.912 119.950 -0.015 0.000 2.558 332 F HA 0.152 4.707 4.527 0.047 0.000 0.298 332 F C 0.267 176.058 175.800 -0.015 0.000 1.119 332 F CA -0.269 57.723 58.000 -0.013 0.000 1.451 332 F CB -0.330 38.664 39.000 -0.011 0.000 1.091 332 F HN -0.188 nan 8.300 nan 0.000 0.563 333 L N 2.286 123.069 121.223 -0.733 0.000 2.490 333 L HA 0.151 4.519 4.340 0.047 0.000 0.274 333 L C 0.174 176.925 176.870 -0.198 0.000 1.201 333 L CA 0.036 54.585 54.840 -0.485 0.000 0.869 333 L CB 0.325 42.068 42.059 -0.526 0.000 1.123 333 L HN 0.153 nan 8.230 nan 0.000 0.484 334 K N 1.650 121.984 120.400 -0.110 0.000 2.378 334 K HA 0.781 5.130 4.320 0.047 0.000 0.244 334 K C 0.236 176.804 176.600 -0.054 0.000 1.039 334 K CA 0.271 56.520 56.287 -0.062 0.000 0.863 334 K CB 1.453 33.942 32.500 -0.019 0.000 1.326 334 K HN 0.589 nan 8.250 nan 0.000 0.460 335 G N 1.529 110.304 108.800 -0.041 0.000 2.596 335 G HA2 -0.354 3.635 3.960 0.047 0.000 0.295 335 G HA3 -0.354 3.635 3.960 0.047 0.000 0.295 335 G C 0.270 175.144 174.900 -0.044 0.000 1.240 335 G CA 0.528 45.608 45.100 -0.034 0.000 0.985 335 G HN 0.667 nan 8.290 nan 0.000 0.555 336 N N 1.858 120.538 118.700 -0.033 0.000 2.521 336 N HA 0.068 4.837 4.740 0.047 0.000 0.188 336 N C 1.621 177.102 175.510 -0.047 0.000 1.146 336 N CA 1.089 54.118 53.050 -0.035 0.000 0.893 336 N CB 0.203 38.679 38.487 -0.018 0.000 0.975 336 N HN 0.720 nan 8.380 nan 0.000 0.451 337 E N -0.417 119.746 120.200 -0.061 0.000 2.498 337 E HA 0.100 4.478 4.350 0.047 0.000 0.203 337 E C -0.271 176.255 176.600 -0.124 0.000 1.013 337 E CA -0.147 56.202 56.400 -0.085 0.000 0.927 337 E CB 0.469 30.119 29.700 -0.083 0.000 1.012 337 E HN 0.162 nan 8.360 nan 0.000 0.482 338 S N 2.726 118.358 115.700 -0.114 0.000 2.560 338 S HA 0.145 4.643 4.470 0.047 0.000 0.284 338 S C -2.262 172.255 174.600 -0.138 0.000 1.327 338 S CA -1.163 56.956 58.200 -0.134 0.000 1.055 338 S CB 0.224 63.358 63.200 -0.110 0.000 0.868 338 S HN -0.051 nan 8.310 nan 0.000 0.506 339 P HA 0.258 nan 4.420 nan 0.000 0.272 339 P C -0.578 176.644 177.300 -0.130 0.000 1.240 339 P CA -0.726 62.293 63.100 -0.135 0.000 0.791 339 P CB 0.318 31.942 31.700 -0.127 0.000 0.978 340 L N 2.067 123.218 121.223 -0.121 0.000 2.426 340 L HA 0.193 4.562 4.340 0.047 0.000 0.271 340 L C 0.981 177.796 176.870 -0.091 0.000 1.169 340 L CA 0.373 55.142 54.840 -0.119 0.000 0.836 340 L CB -0.131 41.868 42.059 -0.100 0.000 1.112 340 L HN 0.345 nan 8.230 nan 0.000 0.465 341 R N 2.851 123.282 120.500 -0.114 0.000 2.368 341 R HA 0.590 4.958 4.340 0.047 0.000 0.302 341 R C -0.412 175.970 176.300 0.137 0.000 1.002 341 R CA -0.871 55.219 56.100 -0.017 0.000 0.929 341 R CB 0.821 31.078 30.300 -0.071 0.000 1.073 341 R HN 0.370 nan 8.270 nan 0.000 0.464 342 R N 1.481 122.054 120.500 0.121 0.000 2.389 342 R HA 0.224 4.592 4.340 0.047 0.000 0.295 342 R C -0.834 175.558 176.300 0.152 0.000 1.075 342 R CA -0.199 55.983 56.100 0.138 0.000 1.005 342 R CB 1.021 31.383 30.300 0.104 0.000 0.987 342 R HN 0.382 nan 8.270 nan 0.000 0.452 343 V N 2.777 122.765 119.914 0.123 0.000 2.378 343 V HA 0.278 4.426 4.120 0.047 0.000 0.288 343 V C -0.425 175.718 176.094 0.082 0.000 1.016 343 V CA -0.327 62.027 62.300 0.091 0.000 0.840 343 V CB 1.712 33.550 31.823 0.024 0.000 0.994 343 V HN 0.718 nan 8.190 nan 0.000 0.431 344 S N 3.522 119.273 115.700 0.085 0.000 2.389 344 S HA 0.169 4.668 4.470 0.047 0.000 0.201 344 S C -0.401 174.252 174.600 0.089 0.000 1.422 344 S CA -0.640 57.607 58.200 0.078 0.000 1.216 344 S CB 0.118 63.344 63.200 0.043 0.000 1.130 344 S HN 0.927 nan 8.310 nan 0.000 0.465 345 D N 4.194 124.682 120.400 0.147 0.000 2.662 345 D HA -0.033 4.636 4.640 0.047 0.000 0.237 345 D C -1.643 174.690 176.300 0.054 0.000 1.154 345 D CA -0.407 53.680 54.000 0.146 0.000 0.861 345 D CB 1.085 42.065 40.800 0.299 0.000 1.146 345 D HN 0.242 nan 8.370 nan 0.000 0.518 346 P HA -0.039 nan 4.420 nan 0.000 0.242 346 P C 1.103 178.381 177.300 -0.037 0.000 1.197 346 P CA 0.667 63.768 63.100 0.002 0.000 0.765 346 P CB 0.048 31.756 31.700 0.014 0.000 0.936 347 T N -3.829 110.679 114.554 -0.075 0.000 3.113 347 T HA 0.037 4.415 4.350 0.047 0.000 0.256 347 T C 1.002 175.584 174.700 -0.197 0.000 1.131 347 T CA -0.016 61.998 62.100 -0.142 0.000 1.074 347 T CB -0.812 67.933 68.868 -0.206 0.000 0.944 347 T HN 0.072 nan 8.240 nan 0.000 0.516 348 K N 0.194 120.476 120.400 -0.197 0.000 3.160 348 K HA -0.214 4.134 4.320 0.047 0.000 0.280 348 K C 1.060 177.497 176.600 -0.271 0.000 1.154 348 K CA 0.800 56.979 56.287 -0.180 0.000 0.822 348 K CB -1.125 31.319 32.500 -0.094 0.000 1.239 348 K HN 0.475 nan 8.250 nan 0.000 0.489 349 R N -0.741 119.416 120.500 -0.571 0.000 2.265 349 R HA 0.100 4.469 4.340 0.047 0.000 0.194 349 R C 1.106 176.982 176.300 -0.707 0.000 0.931 349 R CA 0.727 56.401 56.100 -0.711 0.000 1.032 349 R CB 0.161 29.732 30.300 -1.215 0.000 0.980 349 R HN 0.109 nan 8.270 nan 0.000 0.497 350 F N -0.869 118.931 119.950 -0.250 0.000 2.747 350 F HA 0.409 4.963 4.527 0.046 0.000 0.305 350 F C 1.100 176.702 175.800 -0.330 0.000 1.065 350 F CA 0.261 57.961 58.000 -0.501 0.000 1.230 350 F CB 0.432 38.748 39.000 -1.139 0.000 1.027 350 F HN 0.072 nan 8.300 nan 0.000 0.607 351 G N -0.094 108.683 108.800 -0.038 0.000 2.525 351 G HA2 0.284 4.273 3.960 0.047 0.000 0.685 351 G HA3 0.284 4.273 3.960 0.047 0.000 0.685 351 G C -0.175 174.727 174.900 0.003 0.000 1.290 351 G CA -0.761 44.323 45.100 -0.027 0.000 0.915 351 G HN 0.522 nan 8.290 nan 0.000 0.548 352 G N -1.113 107.563 108.800 -0.207 0.000 2.448 352 G HA2 0.694 4.682 3.960 0.047 0.000 0.285 352 G HA3 0.694 4.682 3.960 0.047 0.000 0.285 352 G C -0.294 174.471 174.900 -0.225 0.000 1.176 352 G CA -0.509 44.372 45.100 -0.366 0.000 0.852 352 G HN 0.962 nan 8.290 nan 0.000 0.530 353 I N 0.501 121.012 120.570 -0.100 0.000 2.619 353 I HA 0.587 4.785 4.170 0.047 0.000 0.292 353 I C -0.118 176.022 176.117 0.037 0.000 1.100 353 I CA -0.829 60.368 61.300 -0.171 0.000 1.043 353 I CB 2.453 40.268 38.000 -0.309 0.000 1.239 353 I HN 0.628 nan 8.210 nan 0.000 0.420 354 A N 6.117 128.929 122.820 -0.012 0.000 2.398 354 A HA 0.890 5.238 4.320 0.047 0.000 0.301 354 A C -1.480 176.126 177.584 0.037 0.000 1.041 354 A CA -0.446 51.627 52.037 0.060 0.000 0.711 354 A CB 1.337 20.343 19.000 0.011 0.000 1.240 354 A HN 0.802 nan 8.150 nan 0.000 0.420 355 Y N -0.065 120.172 120.300 -0.104 0.000 2.656 355 Y HA 0.820 5.398 4.550 0.046 0.000 0.334 355 Y C -0.979 174.927 175.900 0.010 0.000 1.179 355 Y CA -1.153 56.928 58.100 -0.032 0.000 1.050 355 Y CB 1.275 39.780 38.460 0.074 0.000 1.308 355 Y HN 0.787 nan 8.280 nan 0.000 0.456 356 R N 3.448 123.816 120.500 -0.219 0.000 2.510 356 R HA 0.522 4.890 4.340 0.047 0.000 0.294 356 R C -3.383 172.849 176.300 -0.113 0.000 1.056 356 R CA -1.862 54.058 56.100 -0.301 0.000 0.918 356 R CB 2.513 32.716 30.300 -0.161 0.000 1.187 356 R HN 0.548 nan 8.270 nan 0.000 0.437 357 P HA 0.099 nan 4.420 nan 0.000 0.278 357 P C -0.433 176.870 177.300 0.006 0.000 1.258 357 P CA -0.444 62.676 63.100 0.033 0.000 0.811 357 P CB 1.074 32.809 31.700 0.057 0.000 1.063 358 V N 1.840 121.771 119.914 0.028 0.000 2.479 358 V HA 0.189 4.337 4.120 0.047 0.000 0.281 358 V C 0.309 176.406 176.094 0.004 0.000 1.031 358 V CA 1.020 63.327 62.300 0.012 0.000 1.038 358 V CB -0.461 31.373 31.823 0.018 0.000 0.981 358 V HN 0.701 nan 8.190 nan 0.000 0.478 359 D N 3.652 124.048 120.400 -0.006 0.000 2.614 359 D HA 0.484 5.153 4.640 0.047 0.000 0.203 359 D C 0.335 176.628 176.300 -0.011 0.000 1.312 359 D CA 0.796 54.791 54.000 -0.008 0.000 0.889 359 D CB 1.149 41.941 40.800 -0.013 0.000 1.615 359 D HN 0.814 nan 8.370 nan 0.000 0.567 360 G N 3.332 112.128 108.800 -0.007 0.000 2.634 360 G HA2 -0.475 3.513 3.960 0.047 0.000 0.318 360 G HA3 -0.475 3.513 3.960 0.047 0.000 0.318 360 G C 1.094 175.990 174.900 -0.007 0.000 1.207 360 G CA 1.133 46.229 45.100 -0.007 0.000 0.987 360 G HN 0.638 nan 8.290 nan 0.000 0.547 361 Q N 0.525 120.319 119.800 -0.010 0.000 2.135 361 Q HA 0.065 4.434 4.340 0.047 0.000 0.204 361 Q C 1.522 177.514 176.000 -0.014 0.000 0.981 361 Q CA 1.537 57.334 55.803 -0.011 0.000 0.856 361 Q CB -0.226 28.504 28.738 -0.013 0.000 0.902 361 Q HN 0.646 nan 8.270 nan 0.000 0.425 362 I N 1.394 121.952 120.570 -0.019 0.000 2.347 362 I HA 0.030 4.228 4.170 0.047 0.000 0.294 362 I C 0.946 177.055 176.117 -0.013 0.000 1.090 362 I CA 0.274 61.561 61.300 -0.023 0.000 1.314 362 I CB 0.831 38.810 38.000 -0.036 0.000 1.423 362 I HN 0.225 nan 8.210 nan 0.000 0.503 363 T N 0.741 115.290 114.554 -0.008 0.000 3.037 363 T HA 0.147 4.526 4.350 0.047 0.000 0.252 363 T C 0.661 175.363 174.700 0.002 0.000 1.073 363 T CA 0.010 62.110 62.100 -0.001 0.000 1.091 363 T CB 0.007 68.875 68.868 0.000 0.000 0.935 363 T HN 0.490 nan 8.240 nan 0.000 0.488 364 E N 1.558 121.757 120.200 -0.003 0.000 2.070 364 E HA 0.531 4.909 4.350 0.047 0.000 0.261 364 E C -0.098 176.505 176.600 0.005 0.000 0.926 364 E CA -0.738 55.663 56.400 0.001 0.000 0.760 364 E CB 1.075 30.771 29.700 -0.008 0.000 1.133 364 E HN 0.530 nan 8.360 nan 0.000 0.420 365 G N 2.869 111.685 108.800 0.027 0.000 2.400 365 G HA2 0.618 4.607 3.960 0.047 0.000 0.301 365 G HA3 0.618 4.607 3.960 0.047 0.000 0.301 365 G C -0.682 174.275 174.900 0.095 0.000 1.154 365 G CA -0.368 44.764 45.100 0.053 0.000 0.852 365 G HN 0.509 nan 8.290 nan 0.000 0.511 366 I N 0.609 121.260 120.570 0.134 0.000 2.775 366 I HA 0.585 4.784 4.170 0.047 0.000 0.295 366 I C -2.193 174.118 176.117 0.323 0.000 1.287 366 I CA -1.283 60.130 61.300 0.189 0.000 1.029 366 I CB 2.333 40.383 38.000 0.083 0.000 1.282 366 I HN 0.635 nan 8.210 nan 0.000 0.426 367 W N 7.966 129.379 121.300 0.188 0.000 2.647 367 W HA 0.685 5.374 4.660 0.048 0.000 0.328 367 W C -1.893 174.782 176.519 0.261 0.000 1.018 367 W CA -0.480 56.985 57.345 0.200 0.000 1.245 367 W CB 1.611 31.121 29.460 0.084 0.000 1.356 367 W HN 0.191 nan 8.180 nan 0.000 0.443 368 V N 5.343 125.141 119.914 -0.194 0.000 2.409 368 V HA 0.412 4.560 4.120 0.047 0.000 0.291 368 V C -0.135 175.766 176.094 -0.322 0.000 1.020 368 V CA -0.807 61.422 62.300 -0.118 0.000 0.848 368 V CB 1.422 33.159 31.823 -0.143 0.000 0.990 368 V HN 0.474 nan 8.190 nan 0.000 0.430 369 S N 5.674 121.337 115.700 -0.061 0.000 2.429 369 S HA 0.791 5.289 4.470 0.047 0.000 0.302 369 S C -1.014 173.721 174.600 0.226 0.000 1.115 369 S CA -0.398 57.806 58.200 0.006 0.000 1.095 369 S CB 0.316 63.652 63.200 0.227 0.000 0.987 369 S HN 0.874 nan 8.310 nan 0.000 0.474 370 Y N 1.035 121.306 120.300 -0.049 0.000 2.641 370 Y HA 0.632 5.212 4.550 0.049 0.000 0.333 370 Y C -1.670 174.208 175.900 -0.037 0.000 1.174 370 Y CA -1.482 56.590 58.100 -0.048 0.000 1.057 370 Y CB 0.431 38.874 38.460 -0.028 0.000 1.322 370 Y HN 0.339 nan 8.280 nan 0.000 0.457 371 D N 2.600 122.898 120.400 -0.169 0.000 2.233 371 D HA 0.255 4.923 4.640 0.047 0.000 0.240 371 D C -0.764 175.403 176.300 -0.222 0.000 1.074 371 D CA 0.076 53.916 54.000 -0.266 0.000 0.838 371 D CB 1.476 42.172 40.800 -0.173 0.000 1.124 371 D HN 0.703 nan 8.370 nan 0.000 0.475 372 D N 1.093 121.310 120.400 -0.306 0.000 2.478 372 D HA 0.292 4.961 4.640 0.047 0.000 0.263 372 D C -2.021 174.093 176.300 -0.311 0.000 1.153 372 D CA -1.654 52.169 54.000 -0.295 0.000 1.038 372 D CB 0.005 40.803 40.800 -0.003 0.000 1.120 372 D HN -0.047 nan 8.370 nan 0.000 0.564 373 P HA -0.131 nan 4.420 nan 0.000 0.216 373 P C 0.544 177.769 177.300 -0.125 0.000 1.153 373 P CA 1.381 64.354 63.100 -0.210 0.000 0.858 373 P CB 0.113 31.718 31.700 -0.159 0.000 0.789 374 D N -1.039 119.305 120.400 -0.094 0.000 2.097 374 D HA -0.136 4.532 4.640 0.047 0.000 0.195 374 D C 2.151 178.410 176.300 -0.069 0.000 0.989 374 D CA 1.957 55.921 54.000 -0.060 0.000 0.827 374 D CB -0.813 39.962 40.800 -0.043 0.000 0.966 374 D HN 0.207 nan 8.370 nan 0.000 0.456 375 S N 0.221 115.856 115.700 -0.109 0.000 2.406 375 S HA 0.032 4.531 4.470 0.047 0.000 0.228 375 S C 2.142 176.685 174.600 -0.095 0.000 1.020 375 S CA 0.999 59.132 58.200 -0.111 0.000 0.965 375 S CB -0.221 62.884 63.200 -0.159 0.000 0.798 375 S HN 0.213 nan 8.310 nan 0.000 0.488 376 A N 1.714 124.469 122.820 -0.108 0.000 1.933 376 A HA -0.030 4.319 4.320 0.047 0.000 0.218 376 A C 2.444 180.008 177.584 -0.034 0.000 1.175 376 A CA 1.876 53.867 52.037 -0.077 0.000 0.628 376 A CB -1.406 17.534 19.000 -0.100 0.000 0.814 376 A HN 0.621 nan 8.150 nan 0.000 0.444 377 S N 0.036 115.719 115.700 -0.027 0.000 2.370 377 S HA -0.238 4.260 4.470 0.047 0.000 0.226 377 S C 2.046 176.665 174.600 0.032 0.000 1.033 377 S CA 1.847 60.060 58.200 0.021 0.000 1.011 377 S CB -0.565 62.661 63.200 0.044 0.000 0.852 377 S HN 0.641 nan 8.310 nan 0.000 0.457 378 N N 1.319 120.025 118.700 0.010 0.000 2.069 378 N HA -0.082 4.686 4.740 0.047 0.000 0.191 378 N C 1.733 177.264 175.510 0.035 0.000 1.031 378 N CA 1.452 54.510 53.050 0.014 0.000 0.852 378 N CB -0.228 38.243 38.487 -0.026 0.000 1.018 378 N HN 0.393 nan 8.380 nan 0.000 0.423 379 K N 0.183 120.588 120.400 0.007 0.000 2.057 379 K HA -0.049 4.300 4.320 0.047 0.000 0.207 379 K C 1.953 178.614 176.600 0.102 0.000 1.049 379 K CA 1.163 57.468 56.287 0.029 0.000 0.931 379 K CB -0.432 32.069 32.500 0.001 0.000 0.714 379 K HN 0.253 nan 8.250 nan 0.000 0.440 380 A N 1.653 124.515 122.820 0.070 0.000 1.933 380 A HA -0.073 4.275 4.320 0.047 0.000 0.218 380 A C 2.438 180.067 177.584 0.074 0.000 1.175 380 A CA 1.861 53.941 52.037 0.070 0.000 0.628 380 A CB -0.540 18.490 19.000 0.050 0.000 0.814 380 A HN 0.320 nan 8.150 nan 0.000 0.444 381 A N -1.439 121.426 122.820 0.075 0.000 1.933 381 A HA -0.108 4.240 4.320 0.047 0.000 0.218 381 A C 2.120 179.759 177.584 0.091 0.000 1.175 381 A CA 1.618 53.694 52.037 0.064 0.000 0.628 381 A CB -0.763 18.273 19.000 0.060 0.000 0.814 381 A HN 0.808 nan 8.150 nan 0.000 0.444 382 Y N 0.435 120.738 120.300 0.004 0.000 2.200 382 Y HA -0.006 4.573 4.550 0.047 0.000 0.290 382 Y C 2.548 178.454 175.900 0.009 0.000 1.137 382 Y CA 1.274 59.378 58.100 0.007 0.000 1.163 382 Y CB -0.435 38.009 38.460 -0.027 0.000 0.988 382 Y HN 0.290 nan 8.280 nan 0.000 0.518 383 A N 1.056 123.960 122.820 0.139 0.000 1.940 383 A HA -0.188 4.161 4.320 0.047 0.000 0.219 383 A C 2.278 179.834 177.584 -0.047 0.000 1.176 383 A CA 1.664 53.727 52.037 0.045 0.000 0.631 383 A CB -0.580 18.483 19.000 0.105 0.000 0.814 383 A HN 0.428 nan 8.150 nan 0.000 0.446 384 R N -0.501 119.983 120.500 -0.026 0.000 2.092 384 R HA -0.051 4.318 4.340 0.047 0.000 0.231 384 R C 2.095 178.355 176.300 -0.067 0.000 1.119 384 R CA 1.426 57.504 56.100 -0.036 0.000 0.970 384 R CB -0.872 29.416 30.300 -0.021 0.000 0.864 384 R HN 0.448 nan 8.270 nan 0.000 0.440 385 V N 1.393 121.248 119.914 -0.099 0.000 2.427 385 V HA -0.161 3.987 4.120 0.047 0.000 0.248 385 V C 1.936 177.933 176.094 -0.162 0.000 1.051 385 V CA 1.441 63.670 62.300 -0.118 0.000 1.048 385 V CB -0.280 31.473 31.823 -0.118 0.000 0.666 385 V HN 0.120 nan 8.190 nan 0.000 0.456 386 K N -0.011 120.234 120.400 -0.259 0.000 2.444 386 K HA 0.116 4.465 4.320 0.047 0.000 0.193 386 K C 0.499 177.035 176.600 -0.107 0.000 1.024 386 K CA -0.071 56.073 56.287 -0.237 0.000 1.077 386 K CB -0.448 31.814 32.500 -0.397 0.000 0.833 386 K HN 0.521 nan 8.250 nan 0.000 0.517 387 N N 1.074 119.726 118.700 -0.080 0.000 2.735 387 N HA -0.203 4.565 4.740 0.047 0.000 0.248 387 N C -0.325 175.177 175.510 -0.014 0.000 1.083 387 N CA 0.557 53.585 53.050 -0.037 0.000 0.703 387 N CB -1.680 36.791 38.487 -0.026 0.000 1.005 387 N HN 0.237 nan 8.380 nan 0.000 0.550 388 L N -0.828 120.386 121.223 -0.015 0.000 2.475 388 L HA 0.260 4.628 4.340 0.047 0.000 0.253 388 L C 2.141 179.023 176.870 0.020 0.000 1.198 388 L CA 0.235 55.089 54.840 0.023 0.000 0.814 388 L CB 0.243 42.325 42.059 0.038 0.000 1.134 388 L HN 0.173 nan 8.230 nan 0.000 0.478 389 G N -0.695 108.125 108.800 0.032 0.000 2.448 389 G HA2 0.326 4.314 3.960 0.047 0.000 0.218 389 G HA3 0.326 4.314 3.960 0.047 0.000 0.218 389 G C 0.559 175.440 174.900 -0.030 0.000 1.135 389 G CA 0.780 45.881 45.100 0.001 0.000 0.784 389 G HN 0.930 nan 8.290 nan 0.000 0.543 390 G N -1.956 106.835 108.800 -0.015 0.000 2.455 390 G HA2 0.362 4.350 3.960 0.047 0.000 0.223 390 G HA3 0.362 4.350 3.960 0.047 0.000 0.223 390 G C -1.886 173.022 174.900 0.013 0.000 1.226 390 G CA 0.042 45.132 45.100 -0.017 0.000 0.948 390 G HN 0.553 nan 8.290 nan 0.000 0.478 391 V N 0.474 120.395 119.914 0.010 0.000 2.735 391 V HA 0.802 4.950 4.120 0.047 0.000 0.310 391 V C 0.144 176.273 176.094 0.058 0.000 1.061 391 V CA -0.082 62.251 62.300 0.055 0.000 0.913 391 V CB 1.586 33.446 31.823 0.062 0.000 1.005 391 V HN 1.758 nan 8.190 nan 0.000 0.428 392 A N 4.155 127.059 122.820 0.140 0.000 2.303 392 A HA 0.837 5.185 4.320 0.047 0.000 0.320 392 A C -1.158 176.517 177.584 0.152 0.000 1.192 392 A CA -0.431 51.702 52.037 0.160 0.000 0.821 392 A CB 0.984 20.175 19.000 0.319 0.000 1.188 392 A HN 0.767 nan 8.150 nan 0.000 0.492 393 L N 2.945 124.165 121.223 -0.004 0.000 2.287 393 L HA 0.712 5.081 4.340 0.047 0.000 0.287 393 L C -1.602 175.205 176.870 -0.106 0.000 1.022 393 L CA -0.211 54.646 54.840 0.029 0.000 0.814 393 L CB 0.443 42.529 42.059 0.045 0.000 1.217 393 L HN 0.536 nan 8.230 nan 0.000 0.420 394 F N 4.039 124.030 119.950 0.068 0.000 2.325 394 F HA 0.455 5.008 4.527 0.045 0.000 0.369 394 F C -0.057 175.882 175.800 0.231 0.000 1.095 394 F CA -0.669 57.407 58.000 0.128 0.000 1.082 394 F CB 0.891 39.943 39.000 0.086 0.000 1.289 394 F HN 0.616 nan 8.300 nan 0.000 0.462 395 D N 0.798 121.454 120.400 0.427 0.000 2.636 395 D HA 0.369 5.037 4.640 0.047 0.000 0.275 395 D C 0.565 177.008 176.300 0.238 0.000 1.130 395 D CA -0.748 53.412 54.000 0.267 0.000 1.031 395 D CB 0.910 41.854 40.800 0.240 0.000 1.451 395 D HN 0.268 nan 8.370 nan 0.000 0.505 396 L N 0.042 121.388 121.223 0.204 0.000 2.187 396 L HA -0.114 4.254 4.340 0.047 0.000 0.213 396 L C 2.204 179.252 176.870 0.296 0.000 1.100 396 L CA 1.581 56.597 54.840 0.293 0.000 0.765 396 L CB -0.608 41.598 42.059 0.245 0.000 0.904 396 L HN 0.611 nan 8.230 nan 0.000 0.437 397 S N -1.404 114.357 115.700 0.101 0.000 2.481 397 S HA -0.133 4.366 4.470 0.047 0.000 0.231 397 S C 1.365 175.993 174.600 0.046 0.000 0.996 397 S CA 0.599 58.794 58.200 -0.008 0.000 0.942 397 S CB -0.289 62.736 63.200 -0.291 0.000 0.768 397 S HN 0.441 nan 8.310 nan 0.000 0.520 398 Y N 1.035 121.525 120.300 0.315 0.000 2.481 398 Y HA 0.449 5.023 4.550 0.040 0.000 0.247 398 Y C 0.701 176.752 175.900 0.252 0.000 1.151 398 Y CA -1.718 56.541 58.100 0.265 0.000 1.238 398 Y CB -0.277 38.344 38.460 0.269 0.000 1.179 398 Y HN 0.234 nan 8.280 nan 0.000 0.524 399 D N 0.890 121.521 120.400 0.385 0.000 2.368 399 D HA -0.067 4.602 4.640 0.047 0.000 0.240 399 D C -0.211 176.190 176.300 0.169 0.000 1.169 399 D CA 0.170 54.347 54.000 0.296 0.000 0.906 399 D CB 0.791 41.804 40.800 0.355 0.000 1.187 399 D HN 0.047 nan 8.370 nan 0.000 0.435 400 D N 1.669 122.138 120.400 0.115 0.000 2.551 400 D HA -0.009 4.659 4.640 0.047 0.000 0.223 400 D C 0.867 176.991 176.300 -0.294 0.000 1.144 400 D CA -0.390 53.556 54.000 -0.090 0.000 1.025 400 D CB -0.974 39.861 40.800 0.059 0.000 1.085 400 D HN 0.348 nan 8.370 nan 0.000 0.506 401 F N 0.662 120.366 119.950 -0.409 0.000 2.502 401 F HA 0.180 4.704 4.527 -0.005 0.000 0.298 401 F C 1.649 177.240 175.800 -0.348 0.000 1.111 401 F CA 0.122 57.641 58.000 -0.803 0.000 1.445 401 F CB -0.310 38.157 39.000 -0.889 0.000 1.081 401 F HN 0.058 nan 8.300 nan 0.000 0.558 402 R N 0.661 120.885 120.500 -0.460 0.000 2.297 402 R HA 0.246 4.614 4.340 0.047 0.000 0.197 402 R C 1.455 177.678 176.300 -0.129 0.000 0.943 402 R CA 0.539 56.508 56.100 -0.219 0.000 1.038 402 R CB -0.189 29.926 30.300 -0.308 0.000 0.957 402 R HN 0.528 nan 8.270 nan 0.000 0.484 403 G N 1.364 110.084 108.800 -0.133 0.000 2.137 403 G HA2 -0.314 3.674 3.960 0.047 0.000 0.237 403 G HA3 -0.314 3.674 3.960 0.047 0.000 0.237 403 G C 0.587 175.446 174.900 -0.068 0.000 1.002 403 G CA 0.378 45.443 45.100 -0.058 0.000 0.702 403 G HN 0.387 nan 8.290 nan 0.000 0.515 404 Q N -1.115 118.617 119.800 -0.115 0.000 2.079 404 Q HA -0.078 4.290 4.340 0.047 0.000 0.200 404 Q C 2.833 178.774 176.000 -0.099 0.000 0.974 404 Q CA 1.668 57.404 55.803 -0.112 0.000 0.840 404 Q CB -0.249 28.398 28.738 -0.151 0.000 0.898 404 Q HN 0.718 nan 8.270 nan 0.000 0.430 405 c N 0.427 118.959 118.600 -0.113 0.000 2.462 405 c HA -0.057 4.542 4.570 0.047 0.000 0.278 405 c C 2.641 176.704 174.090 -0.045 0.000 1.253 405 c CA 1.520 57.779 56.329 -0.117 0.000 1.713 405 c CB -0.547 41.859 42.510 -0.174 0.000 2.049 405 c HN 0.654 nan 8.230 nan 0.000 0.477 406 S N -2.367 113.329 115.700 -0.006 0.000 2.733 406 S HA 0.434 4.933 4.470 0.047 0.000 0.247 406 S C 1.185 175.789 174.600 0.007 0.000 1.043 406 S CA 1.115 59.320 58.200 0.008 0.000 1.066 406 S CB 0.451 63.669 63.200 0.030 0.000 1.045 406 S HN 1.537 nan 8.310 nan 0.000 0.586 407 G N 1.503 110.304 108.800 0.002 0.000 2.308 407 G HA2 -0.183 3.805 3.960 0.047 0.000 0.221 407 G HA3 -0.183 3.805 3.960 0.047 0.000 0.221 407 G C -0.454 174.461 174.900 0.025 0.000 1.032 407 G CA 0.001 45.106 45.100 0.008 0.000 0.623 407 G HN 0.540 nan 8.290 nan 0.000 0.506 408 D N 2.190 122.611 120.400 0.034 0.000 2.371 408 D HA 0.387 5.055 4.640 0.047 0.000 0.256 408 D C 0.567 176.906 176.300 0.066 0.000 1.193 408 D CA 0.358 54.391 54.000 0.055 0.000 0.881 408 D CB 1.103 41.929 40.800 0.044 0.000 1.143 408 D HN 0.360 nan 8.370 nan 0.000 0.473 409 K N 1.415 121.877 120.400 0.105 0.000 2.270 409 K HA 0.092 4.440 4.320 0.047 0.000 0.276 409 K C -0.385 176.341 176.600 0.210 0.000 1.023 409 K CA -0.358 55.993 56.287 0.107 0.000 0.955 409 K CB 0.511 33.109 32.500 0.164 0.000 0.975 409 K HN 0.343 nan 8.250 nan 0.000 0.471 410 Y N 0.180 120.549 120.300 0.115 0.000 3.125 410 Y HA -0.177 4.404 4.550 0.052 0.000 0.200 410 Y C -1.630 174.245 175.900 -0.042 0.000 1.373 410 Y CA -0.046 58.098 58.100 0.073 0.000 1.180 410 Y CB -1.613 36.905 38.460 0.095 0.000 1.381 410 Y HN 0.695 nan 8.280 nan 0.000 0.501 411 P HA -0.143 nan 4.420 nan 0.000 0.220 411 P C 1.573 178.823 177.300 -0.084 0.000 1.148 411 P CA 1.706 64.807 63.100 0.002 0.000 0.803 411 P CB 0.271 32.018 31.700 0.079 0.000 0.782 412 I N -1.035 119.484 120.570 -0.084 0.000 2.277 412 I HA -0.158 4.040 4.170 0.047 0.000 0.243 412 I C 2.495 178.556 176.117 -0.094 0.000 1.094 412 I CA 0.519 61.734 61.300 -0.142 0.000 1.393 412 I CB -0.697 37.198 38.000 -0.175 0.000 1.078 412 I HN -0.130 nan 8.210 nan 0.000 0.417 413 L N 1.385 122.583 121.223 -0.041 0.000 1.990 413 L HA -0.254 4.115 4.340 0.047 0.000 0.213 413 L C 2.586 179.282 176.870 -0.290 0.000 1.072 413 L CA 2.007 56.781 54.840 -0.110 0.000 0.755 413 L CB -0.583 41.433 42.059 -0.072 0.000 0.889 413 L HN 0.086 nan 8.230 nan 0.000 0.432 414 R N -0.588 119.633 120.500 -0.465 0.000 2.092 414 R HA -0.029 4.339 4.340 0.047 0.000 0.231 414 R C 2.311 178.452 176.300 -0.264 0.000 1.119 414 R CA 1.253 56.960 56.100 -0.656 0.000 0.970 414 R CB -0.771 29.127 30.300 -0.669 0.000 0.864 414 R HN 0.541 nan 8.270 nan 0.000 0.440 415 A N 1.095 123.805 122.820 -0.184 0.000 1.908 415 A HA -0.161 4.188 4.320 0.047 0.000 0.218 415 A C 2.157 179.749 177.584 0.013 0.000 1.181 415 A CA 1.350 53.331 52.037 -0.094 0.000 0.627 415 A CB -0.540 18.393 19.000 -0.112 0.000 0.818 415 A HN 0.202 nan 8.150 nan 0.000 0.445 416 I N -0.749 119.805 120.570 -0.027 0.000 2.179 416 I HA -0.255 3.944 4.170 0.047 0.000 0.242 416 I C 2.522 178.664 176.117 0.042 0.000 1.088 416 I CA 1.901 63.208 61.300 0.012 0.000 1.357 416 I CB -0.194 37.802 38.000 -0.007 0.000 1.051 416 I HN 0.290 nan 8.210 nan 0.000 0.409 417 K N 0.690 121.102 120.400 0.021 0.000 2.103 417 K HA -0.278 4.071 4.320 0.047 0.000 0.207 417 K C 2.200 178.873 176.600 0.121 0.000 1.048 417 K CA 1.575 57.905 56.287 0.071 0.000 0.930 417 K CB -0.689 31.875 32.500 0.106 0.000 0.716 417 K HN 0.270 nan 8.250 nan 0.000 0.444 418 Y N 0.511 120.802 120.300 -0.014 0.000 2.228 418 Y HA -0.239 4.339 4.550 0.048 0.000 0.285 418 Y C 1.819 177.722 175.900 0.006 0.000 1.178 418 Y CA 2.127 60.228 58.100 0.002 0.000 1.202 418 Y CB -0.027 38.423 38.460 -0.016 0.000 0.974 418 Y HN 0.058 nan 8.280 nan 0.000 0.527 419 R N -0.607 119.916 120.500 0.038 0.000 2.437 419 R HA 0.315 4.684 4.340 0.047 0.000 0.257 419 R C -0.092 176.194 176.300 -0.023 0.000 0.927 419 R CA -0.032 56.043 56.100 -0.042 0.000 1.078 419 R CB 0.169 30.493 30.300 0.039 0.000 1.161 419 R HN 0.226 nan 8.270 nan 0.000 0.529 420 L N 0.000 121.223 121.223 -0.000 0.000 2.949 420 L HA 0.000 4.368 4.340 0.047 0.000 0.249 420 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 420 L CB 0.000 42.069 42.059 0.016 0.000 0.961 420 L HN 0.000 nan 8.230 nan 0.000 0.502