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 1bjk_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLEGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.290 176.300 -0.016 0.000 2.045 9 D CA 0.000 53.992 54.000 -0.012 0.000 0.868 9 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 10 V N 4.178 124.086 119.914 -0.009 0.000 2.470 10 V HA 0.338 4.459 4.120 0.001 0.000 0.276 10 V C -1.880 174.212 176.094 -0.003 0.000 1.040 10 V CA -0.841 61.455 62.300 -0.008 0.000 1.008 10 V CB 0.790 32.616 31.823 0.005 0.000 0.990 10 V HN 0.134 nan 8.190 nan 0.000 0.477 11 P HA 0.263 nan 4.420 nan 0.000 0.267 11 P C -0.879 176.433 177.300 0.019 0.000 1.205 11 P CA 0.154 63.257 63.100 0.004 0.000 0.765 11 P CB 1.077 32.781 31.700 0.006 0.000 0.828 12 V N -0.882 119.039 119.914 0.013 0.000 2.888 12 V HA 0.464 4.585 4.120 0.001 0.000 0.309 12 V C -0.014 176.086 176.094 0.010 0.000 1.114 12 V CA -1.152 61.158 62.300 0.018 0.000 0.940 12 V CB 1.630 33.462 31.823 0.015 0.000 1.021 12 V HN 0.567 nan 8.190 nan 0.000 0.426 13 N N 1.604 120.317 118.700 0.021 0.000 2.714 13 N HA -0.187 4.554 4.740 0.001 0.000 0.252 13 N C 0.704 176.204 175.510 -0.017 0.000 1.014 13 N CA 1.068 54.128 53.050 0.016 0.000 0.735 13 N CB -0.792 37.698 38.487 0.006 0.000 0.924 13 N HN 0.856 nan 8.380 nan 0.000 0.540 14 L N -1.702 119.512 121.223 -0.015 0.000 2.141 14 L HA -0.083 4.258 4.340 0.001 0.000 0.209 14 L C 0.306 176.970 176.870 -0.344 0.000 1.094 14 L CA 1.361 56.116 54.840 -0.140 0.000 0.763 14 L CB -0.109 41.909 42.059 -0.069 0.000 0.908 14 L HN 0.229 nan 8.230 nan 0.000 0.437 15 Y N -1.002 119.305 120.300 0.012 0.000 2.425 15 Y HA 0.506 5.057 4.550 0.001 0.000 0.344 15 Y C 0.026 175.940 175.900 0.022 0.000 0.969 15 Y CA -0.934 57.185 58.100 0.032 0.000 1.052 15 Y CB 1.444 39.944 38.460 0.067 0.000 1.215 15 Y HN -0.159 nan 8.280 nan 0.000 0.451 16 R N 2.625 123.216 120.500 0.151 0.000 2.892 16 R HA 0.379 4.720 4.340 0.001 0.000 0.265 16 R C -2.101 174.250 176.300 0.086 0.000 1.025 16 R CA -2.085 54.068 56.100 0.087 0.000 0.982 16 R CB 1.153 31.478 30.300 0.042 0.000 1.185 16 R HN 0.304 nan 8.270 nan 0.000 0.484 17 P HA -0.196 nan 4.420 nan 0.000 0.218 17 P C 0.477 177.797 177.300 0.033 0.000 1.146 17 P CA 1.288 64.410 63.100 0.036 0.000 0.813 17 P CB 0.100 31.813 31.700 0.021 0.000 0.778 18 N N -0.487 118.234 118.700 0.035 0.000 2.446 18 N HA 0.009 4.750 4.740 0.001 0.000 0.179 18 N C 0.410 175.945 175.510 0.042 0.000 1.054 18 N CA 0.749 53.816 53.050 0.029 0.000 0.905 18 N CB 0.080 38.580 38.487 0.022 0.000 0.973 18 N HN -0.023 nan 8.380 nan 0.000 0.448 19 A N 1.138 124.000 122.820 0.070 0.000 3.422 19 A HA 0.359 4.680 4.320 0.001 0.000 0.271 19 A C -2.748 174.946 177.584 0.184 0.000 1.104 19 A CA -0.943 51.154 52.037 0.101 0.000 0.899 19 A CB 0.672 19.727 19.000 0.093 0.000 1.309 19 A HN 0.089 nan 8.150 nan 0.000 0.580 20 P HA 0.302 nan 4.420 nan 0.000 0.274 20 P C -0.311 177.034 177.300 0.074 0.000 1.246 20 P CA -0.257 62.919 63.100 0.126 0.000 0.795 20 P CB 0.564 32.277 31.700 0.021 0.000 1.006 21 F N 1.994 121.741 119.950 -0.337 0.000 2.443 21 F HA 0.229 4.756 4.527 0.001 0.000 0.353 21 F C 0.143 175.766 175.800 -0.294 0.000 1.101 21 F CA -0.746 56.889 58.000 -0.608 0.000 1.226 21 F CB 0.084 38.351 39.000 -1.221 0.000 1.140 21 F HN 0.056 nan 8.300 nan 0.000 0.557 22 I N 6.674 126.589 120.570 -1.092 0.000 2.287 22 I HA 0.261 4.432 4.170 0.001 0.000 0.290 22 I C 0.709 176.119 176.117 -1.177 0.000 1.069 22 I CA -0.142 60.666 61.300 -0.820 0.000 1.237 22 I CB -0.143 37.602 38.000 -0.425 0.000 1.418 22 I HN 0.676 nan 8.210 nan 0.000 0.481 23 G N 5.639 113.941 108.800 -0.830 0.000 2.488 23 G HA2 0.486 4.447 3.960 0.001 0.000 0.318 23 G HA3 0.486 4.447 3.960 0.001 0.000 0.318 23 G C -0.519 174.333 174.900 -0.080 0.000 1.188 23 G CA -0.579 44.290 45.100 -0.385 0.000 0.944 23 G HN 0.456 nan 8.290 nan 0.000 0.495 24 K N 0.004 120.445 120.400 0.068 0.000 2.221 24 K HA 0.436 4.757 4.320 0.001 0.000 0.258 24 K C -0.364 176.312 176.600 0.127 0.000 0.944 24 K CA -0.608 55.726 56.287 0.078 0.000 0.823 24 K CB 2.136 34.654 32.500 0.029 0.000 1.113 24 K HN 0.247 nan 8.250 nan 0.000 0.431 25 V N 5.749 125.690 119.914 0.045 0.000 2.540 25 V HA -0.032 4.088 4.120 0.001 0.000 0.297 25 V C 1.420 177.425 176.094 -0.149 0.000 1.024 25 V CA 0.563 62.750 62.300 -0.188 0.000 1.105 25 V CB 0.372 32.061 31.823 -0.224 0.000 0.938 25 V HN 0.789 nan 8.190 nan 0.000 0.482 26 I N 2.873 123.325 120.570 -0.196 0.000 2.512 26 I HA 0.061 4.232 4.170 0.001 0.000 0.247 26 I C 1.010 177.052 176.117 -0.125 0.000 1.094 26 I CA 0.882 62.114 61.300 -0.114 0.000 1.427 26 I CB 0.380 38.336 38.000 -0.073 0.000 1.149 26 I HN 0.800 nan 8.210 nan 0.000 0.438 27 S N -0.442 115.149 115.700 -0.182 0.000 2.607 27 S HA 0.423 4.894 4.470 0.001 0.000 0.273 27 S C -0.772 173.711 174.600 -0.195 0.000 1.148 27 S CA -0.814 57.303 58.200 -0.138 0.000 0.833 27 S CB 2.232 65.394 63.200 -0.064 0.000 1.130 27 S HN 0.260 nan 8.310 nan 0.000 0.470 28 N N 0.585 119.206 118.700 -0.131 0.000 2.594 28 N HA 0.264 5.005 4.740 0.001 0.000 0.280 28 N C -1.537 173.937 175.510 -0.060 0.000 1.156 28 N CA -0.294 52.676 53.050 -0.134 0.000 0.831 28 N CB 0.947 39.342 38.487 -0.155 0.000 1.379 28 N HN 0.809 nan 8.380 nan 0.000 0.536 29 E N 2.700 122.891 120.200 -0.015 0.000 2.199 29 E HA 0.525 4.875 4.350 0.001 0.000 0.269 29 E C -2.850 173.757 176.600 0.012 0.000 0.899 29 E CA -2.234 54.173 56.400 0.012 0.000 0.772 29 E CB 2.282 32.007 29.700 0.043 0.000 1.155 29 E HN 0.225 nan 8.360 nan 0.000 0.408 30 P HA 0.070 nan 4.420 nan 0.000 0.275 30 P C -0.088 177.191 177.300 -0.035 0.000 1.227 30 P CA -0.282 62.808 63.100 -0.016 0.000 0.781 30 P CB 1.409 33.103 31.700 -0.010 0.000 0.906 31 L N 1.797 122.983 121.223 -0.061 0.000 2.537 31 L HA 0.149 4.489 4.340 0.001 0.000 0.224 31 L C 0.771 177.582 176.870 -0.099 0.000 1.065 31 L CA 0.128 54.892 54.840 -0.126 0.000 0.860 31 L CB 0.229 42.151 42.059 -0.227 0.000 1.086 31 L HN 0.093 nan 8.230 nan 0.000 0.482 32 V N 1.982 121.860 119.914 -0.061 0.000 2.455 32 V HA 0.084 4.205 4.120 0.001 0.000 0.273 32 V C 0.419 176.493 176.094 -0.033 0.000 1.045 32 V CA -0.219 62.054 62.300 -0.045 0.000 0.976 32 V CB 0.732 32.539 31.823 -0.026 0.000 0.993 32 V HN 0.172 nan 8.190 nan 0.000 0.475 33 K N 3.467 123.846 120.400 -0.035 0.000 2.098 33 K HA 0.302 4.622 4.320 0.001 0.000 0.244 33 K C 0.435 177.024 176.600 -0.019 0.000 1.014 33 K CA -0.606 55.667 56.287 -0.025 0.000 0.917 33 K CB 0.947 33.431 32.500 -0.026 0.000 1.072 33 K HN 0.875 nan 8.250 nan 0.000 0.477 34 E N -0.145 120.048 120.200 -0.013 0.000 2.465 34 E HA 0.037 4.388 4.350 0.001 0.000 0.260 34 E C 0.512 177.104 176.600 -0.012 0.000 0.980 34 E CA 0.350 56.745 56.400 -0.009 0.000 0.927 34 E CB 0.077 29.774 29.700 -0.005 0.000 0.934 34 E HN 0.788 nan 8.360 nan 0.000 0.459 35 G N 2.167 110.961 108.800 -0.010 0.000 2.194 35 G HA2 -0.215 3.745 3.960 0.001 0.000 0.236 35 G HA3 -0.215 3.745 3.960 0.001 0.000 0.236 35 G C 0.434 175.324 174.900 -0.018 0.000 0.987 35 G CA -0.243 44.849 45.100 -0.013 0.000 0.635 35 G HN 0.966 nan 8.290 nan 0.000 0.520 36 G N -0.572 108.216 108.800 -0.019 0.000 2.522 36 G HA2 0.651 4.612 3.960 0.001 0.000 0.304 36 G HA3 0.651 4.612 3.960 0.001 0.000 0.304 36 G C -0.062 174.831 174.900 -0.011 0.000 1.210 36 G CA -0.852 44.233 45.100 -0.025 0.000 0.960 36 G HN 0.583 nan 8.290 nan 0.000 0.497 37 I N 1.062 121.625 120.570 -0.011 0.000 2.353 37 I HA 0.511 4.681 4.170 0.001 0.000 0.293 37 I C 1.014 177.139 176.117 0.014 0.000 0.992 37 I CA 0.414 61.716 61.300 0.004 0.000 1.268 37 I CB 0.917 38.920 38.000 0.004 0.000 1.387 37 I HN 0.987 nan 8.210 nan 0.000 0.478 38 G N 6.371 115.189 108.800 0.030 0.000 2.741 38 G HA2 -0.199 3.762 3.960 0.001 0.000 0.222 38 G HA3 -0.199 3.762 3.960 0.001 0.000 0.222 38 G C -0.851 174.073 174.900 0.039 0.000 1.364 38 G CA -0.778 44.349 45.100 0.045 0.000 0.866 38 G HN 0.580 nan 8.290 nan 0.000 0.555 39 I N -0.104 120.492 120.570 0.044 0.000 2.478 39 I HA 0.530 4.701 4.170 0.001 0.000 0.287 39 I C -0.256 175.868 176.117 0.012 0.000 1.042 39 I CA -0.945 60.371 61.300 0.026 0.000 1.067 39 I CB 2.130 40.148 38.000 0.031 0.000 1.233 39 I HN 0.448 nan 8.210 nan 0.000 0.431 40 V N 5.769 125.681 119.914 -0.003 0.000 2.569 40 V HA 0.438 4.559 4.120 0.001 0.000 0.301 40 V C -0.620 175.461 176.094 -0.022 0.000 1.044 40 V CA -0.724 61.575 62.300 -0.002 0.000 0.874 40 V CB 1.782 33.611 31.823 0.009 0.000 1.002 40 V HN 0.574 nan 8.190 nan 0.000 0.424 41 Q N 1.866 121.650 119.800 -0.027 0.000 2.309 41 Q HA 0.483 4.824 4.340 0.001 0.000 0.264 41 Q C -1.024 174.985 176.000 0.014 0.000 1.008 41 Q CA -0.768 55.017 55.803 -0.030 0.000 0.853 41 Q CB 2.790 31.476 28.738 -0.087 0.000 1.314 41 Q HN 0.857 nan 8.270 nan 0.000 0.448 42 H N 1.689 120.724 119.070 -0.058 0.000 2.556 42 H HA 0.500 5.057 4.556 0.001 0.000 0.310 42 H C -0.931 174.345 175.328 -0.087 0.000 1.057 42 H CA -0.202 55.833 56.048 -0.021 0.000 1.264 42 H CB 0.156 29.949 29.762 0.051 0.000 1.404 42 H HN 0.433 nan 8.280 nan 0.000 0.462 43 I N 5.197 125.509 120.570 -0.429 0.000 2.410 43 I HA 0.259 4.430 4.170 0.001 0.000 0.286 43 I C -0.399 175.340 176.117 -0.631 0.000 1.009 43 I CA -0.759 60.254 61.300 -0.480 0.000 1.111 43 I CB 1.543 39.272 38.000 -0.451 0.000 1.262 43 I HN 0.438 nan 8.210 nan 0.000 0.443 44 K N 6.139 126.192 120.400 -0.577 0.000 2.182 44 K HA 0.651 4.972 4.320 0.001 0.000 0.262 44 K C -1.517 174.736 176.600 -0.578 0.000 0.957 44 K CA -0.360 55.675 56.287 -0.419 0.000 0.842 44 K CB 1.132 33.532 32.500 -0.166 0.000 1.099 44 K HN 0.315 nan 8.250 nan 0.000 0.438 45 F N 1.277 121.187 119.950 -0.067 0.000 2.538 45 F HA 0.243 4.771 4.527 0.001 0.000 0.325 45 F C 0.161 175.974 175.800 0.021 0.000 1.066 45 F CA -0.858 57.123 58.000 -0.032 0.000 0.946 45 F CB 1.490 40.469 39.000 -0.036 0.000 1.199 45 F HN 0.487 nan 8.300 nan 0.000 0.473 46 D N 1.830 122.370 120.400 0.233 0.000 2.249 46 D HA 0.323 4.964 4.640 0.001 0.000 0.246 46 D C 0.126 176.592 176.300 0.278 0.000 1.114 46 D CA 0.043 54.156 54.000 0.187 0.000 0.854 46 D CB 1.093 41.970 40.800 0.127 0.000 1.132 46 D HN 0.510 nan 8.370 nan 0.000 0.461 47 L N 2.449 123.803 121.223 0.218 0.000 2.693 47 L HA 0.121 4.462 4.340 0.001 0.000 0.235 47 L C 0.795 177.727 176.870 0.104 0.000 1.127 47 L CA -0.100 54.839 54.840 0.164 0.000 0.914 47 L CB 0.088 42.161 42.059 0.024 0.000 1.193 47 L HN 0.430 nan 8.230 nan 0.000 0.502 48 T N -1.782 112.866 114.554 0.156 0.000 2.916 48 T HA 0.431 4.781 4.350 0.001 0.000 0.303 48 T C 1.223 176.034 174.700 0.184 0.000 1.025 48 T CA 0.436 62.608 62.100 0.119 0.000 1.142 48 T CB 1.625 70.549 68.868 0.094 0.000 0.947 48 T HN 0.414 nan 8.240 nan 0.000 0.544 49 G N 1.792 110.674 108.800 0.136 0.000 2.307 49 G HA2 0.024 3.985 3.960 0.001 0.000 0.210 49 G HA3 0.024 3.985 3.960 0.001 0.000 0.210 49 G C 0.348 175.372 174.900 0.206 0.000 1.005 49 G CA -0.060 45.152 45.100 0.186 0.000 0.634 49 G HN 1.293 nan 8.290 nan 0.000 0.496 50 G N -0.123 108.716 108.800 0.064 0.000 2.932 50 G HA2 0.572 4.533 3.960 0.001 0.000 0.283 50 G HA3 0.572 4.533 3.960 0.001 0.000 0.283 50 G C 0.062 174.897 174.900 -0.109 0.000 1.336 50 G CA 0.222 45.264 45.100 -0.096 0.000 1.056 50 G HN 0.888 nan 8.290 nan 0.000 0.522 51 N N -0.444 118.273 118.700 0.027 0.000 2.401 51 N HA 0.122 4.863 4.740 0.001 0.000 0.264 51 N C 0.062 175.597 175.510 0.042 0.000 1.238 51 N CA -0.528 52.529 53.050 0.012 0.000 0.889 51 N CB 0.785 39.274 38.487 0.003 0.000 1.196 51 N HN 0.257 nan 8.380 nan 0.000 0.511 52 L N 1.261 122.474 121.223 -0.016 0.000 2.565 52 L HA 0.206 4.547 4.340 0.001 0.000 0.275 52 L C -0.369 176.541 176.870 0.066 0.000 1.137 52 L CA 0.698 55.560 54.840 0.036 0.000 0.915 52 L CB -0.122 41.823 42.059 -0.189 0.000 1.232 52 L HN 0.311 nan 8.230 nan 0.000 0.473 53 K N 5.832 126.283 120.400 0.085 0.000 2.208 53 K HA 0.583 4.903 4.320 0.001 0.000 0.247 53 K C -1.330 175.353 176.600 0.139 0.000 0.953 53 K CA -0.603 55.713 56.287 0.048 0.000 0.837 53 K CB 2.459 34.940 32.500 -0.032 0.000 1.131 53 K HN 0.508 nan 8.250 nan 0.000 0.431 54 Y N -1.006 119.262 120.300 -0.052 0.000 2.656 54 Y HA 0.601 5.152 4.550 0.001 0.000 0.334 54 Y C -1.018 174.833 175.900 -0.081 0.000 1.179 54 Y CA -1.439 56.628 58.100 -0.055 0.000 1.050 54 Y CB 0.699 39.129 38.460 -0.050 0.000 1.308 54 Y HN 0.568 nan 8.280 nan 0.000 0.456 55 I N -1.401 119.178 120.570 0.015 0.000 3.294 55 I HA 0.755 4.926 4.170 0.001 0.000 0.311 55 I C -0.968 175.171 176.117 0.037 0.000 1.111 55 I CA -1.583 59.665 61.300 -0.088 0.000 0.976 55 I CB 2.033 39.967 38.000 -0.109 0.000 1.260 55 I HN 0.558 nan 8.210 nan 0.000 0.474 56 E N 1.324 121.503 120.200 -0.035 0.000 2.376 56 E HA 0.451 4.802 4.350 0.001 0.000 0.266 56 E C 0.692 177.328 176.600 0.060 0.000 1.009 56 E CA 1.277 57.672 56.400 -0.008 0.000 0.902 56 E CB 0.664 30.351 29.700 -0.022 0.000 0.972 56 E HN 0.974 nan 8.360 nan 0.000 0.439 57 G N 2.393 111.200 108.800 0.011 0.000 2.238 57 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 57 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 57 G C 0.227 175.154 174.900 0.045 0.000 0.996 57 G CA -0.229 44.913 45.100 0.070 0.000 0.632 57 G HN 0.452 nan 8.290 nan 0.000 0.503 58 Q N 0.416 120.237 119.800 0.035 0.000 2.316 58 Q HA 0.685 5.026 4.340 0.001 0.000 0.215 58 Q C -0.125 175.865 176.000 -0.017 0.000 1.020 58 Q CA 0.151 55.971 55.803 0.028 0.000 0.970 58 Q CB 1.166 29.936 28.738 0.054 0.000 1.187 58 Q HN 0.288 nan 8.270 nan 0.000 0.546 59 S N 0.111 115.797 115.700 -0.024 0.000 2.638 59 S HA 0.716 5.187 4.470 0.001 0.000 0.302 59 S C -0.433 174.132 174.600 -0.059 0.000 1.096 59 S CA -0.792 57.376 58.200 -0.053 0.000 0.953 59 S CB 1.007 64.171 63.200 -0.061 0.000 1.107 59 S HN 0.538 nan 8.310 nan 0.000 0.503 60 I N -1.560 118.972 120.570 -0.064 0.000 2.892 60 I HA 0.931 5.101 4.170 0.001 0.000 0.306 60 I C 0.102 176.208 176.117 -0.019 0.000 1.078 60 I CA -1.235 60.031 61.300 -0.056 0.000 1.032 60 I CB 1.618 39.549 38.000 -0.115 0.000 1.229 60 I HN 0.661 nan 8.210 nan 0.000 0.435 61 G N 3.930 112.722 108.800 -0.013 0.000 2.367 61 G HA2 0.630 4.591 3.960 0.001 0.000 0.314 61 G HA3 0.630 4.591 3.960 0.001 0.000 0.314 61 G C -0.653 174.259 174.900 0.019 0.000 1.130 61 G CA -0.509 44.598 45.100 0.012 0.000 0.864 61 G HN 0.416 nan 8.290 nan 0.000 0.486 62 I N 1.958 122.582 120.570 0.090 0.000 2.433 62 I HA 0.337 4.508 4.170 0.001 0.000 0.292 62 I C -0.097 176.061 176.117 0.068 0.000 1.001 62 I CA -0.913 60.422 61.300 0.059 0.000 1.119 62 I CB 1.739 39.800 38.000 0.101 0.000 1.289 62 I HN 0.316 nan 8.210 nan 0.000 0.438 63 I N 8.057 128.639 120.570 0.021 0.000 2.306 63 I HA 0.243 4.413 4.170 0.001 0.000 0.288 63 I C -2.023 174.055 176.117 -0.065 0.000 1.036 63 I CA -1.641 59.653 61.300 -0.010 0.000 1.221 63 I CB 1.254 39.238 38.000 -0.026 0.000 1.385 63 I HN 0.257 nan 8.210 nan 0.000 0.472 64 P HA 0.276 nan 4.420 nan 0.000 0.274 64 P C -2.582 174.489 177.300 -0.381 0.000 1.231 64 P CA -1.417 61.441 63.100 -0.404 0.000 0.790 64 P CB 0.181 31.734 31.700 -0.245 0.000 0.951 65 P HA 0.334 nan 4.420 nan 0.000 0.274 65 P C 0.299 177.480 177.300 -0.198 0.000 1.246 65 P CA 0.573 63.496 63.100 -0.295 0.000 0.795 65 P CB 0.299 31.830 31.700 -0.281 0.000 1.006 66 G N -0.857 107.873 108.800 -0.116 0.000 2.592 66 G HA2 0.149 4.110 3.960 0.001 0.000 0.684 66 G HA3 0.149 4.110 3.960 0.001 0.000 0.684 66 G C -0.859 174.010 174.900 -0.052 0.000 1.291 66 G CA -0.345 44.711 45.100 -0.073 0.000 0.891 66 G HN 0.726 nan 8.290 nan 0.000 0.544 67 V N -1.792 118.103 119.914 -0.032 0.000 2.864 67 V HA 0.842 4.963 4.120 0.001 0.000 0.314 67 V C 0.429 176.517 176.094 -0.009 0.000 1.073 67 V CA -0.023 62.266 62.300 -0.020 0.000 0.956 67 V CB 1.706 33.521 31.823 -0.014 0.000 1.023 67 V HN 1.418 nan 8.190 nan 0.000 0.435 68 D N 2.345 122.744 120.400 -0.003 0.000 2.346 68 D HA 0.092 4.732 4.640 0.001 0.000 0.249 68 D C 0.121 176.427 176.300 0.010 0.000 1.308 68 D CA -0.441 53.564 54.000 0.008 0.000 0.987 68 D CB 0.305 41.112 40.800 0.011 0.000 1.114 68 D HN 0.661 nan 8.370 nan 0.000 0.529 69 K N -0.029 120.381 120.400 0.016 0.000 3.006 69 K HA 0.108 4.429 4.320 0.001 0.000 0.265 69 K C 0.102 176.710 176.600 0.012 0.000 1.279 69 K CA -0.021 56.275 56.287 0.015 0.000 1.229 69 K CB -0.377 32.135 32.500 0.021 0.000 1.555 69 K HN 0.287 nan 8.250 nan 0.000 0.300 70 N N -0.753 117.952 118.700 0.008 0.000 1.839 70 N HA -0.019 4.722 4.740 0.001 0.000 0.232 70 N C 0.663 176.175 175.510 0.003 0.000 1.425 70 N CA 0.933 53.987 53.050 0.007 0.000 0.743 70 N CB 1.147 39.639 38.487 0.008 0.000 1.044 70 N HN 0.434 nan 8.380 nan 0.000 0.519 71 G N 1.395 110.195 108.800 0.001 0.000 2.176 71 G HA2 -0.247 3.714 3.960 0.001 0.000 0.253 71 G HA3 -0.247 3.714 3.960 0.001 0.000 0.253 71 G C -0.197 174.700 174.900 -0.004 0.000 0.979 71 G CA 0.346 45.445 45.100 -0.002 0.000 0.641 71 G HN 0.259 nan 8.290 nan 0.000 0.530 72 K N 1.236 121.634 120.400 -0.003 0.000 2.172 72 K HA 0.446 4.767 4.320 0.001 0.000 0.276 72 K C -2.653 173.942 176.600 -0.009 0.000 1.013 72 K CA -1.908 54.376 56.287 -0.004 0.000 0.913 72 K CB 1.434 33.933 32.500 -0.001 0.000 1.055 72 K HN 0.013 nan 8.250 nan 0.000 0.461 73 P HA -0.074 nan 4.420 nan 0.000 0.265 73 P C -0.411 176.878 177.300 -0.019 0.000 1.187 73 P CA 0.280 63.368 63.100 -0.020 0.000 0.766 73 P CB 0.427 32.115 31.700 -0.019 0.000 0.820 74 E N 2.717 122.900 120.200 -0.029 0.000 2.384 74 E HA 0.055 4.406 4.350 0.001 0.000 0.266 74 E C 0.180 176.768 176.600 -0.021 0.000 1.012 74 E CA 0.245 56.630 56.400 -0.025 0.000 0.901 74 E CB 0.557 30.231 29.700 -0.043 0.000 0.967 74 E HN 0.343 nan 8.360 nan 0.000 0.435 75 K N 1.341 121.735 120.400 -0.009 0.000 2.098 75 K HA 0.283 4.604 4.320 0.001 0.000 0.244 75 K C 0.304 176.904 176.600 -0.001 0.000 1.014 75 K CA -0.763 55.520 56.287 -0.006 0.000 0.917 75 K CB 0.487 32.985 32.500 -0.003 0.000 1.072 75 K HN 0.300 nan 8.250 nan 0.000 0.477 76 L N -0.709 120.514 121.223 -0.000 0.000 2.467 76 L HA 0.367 4.707 4.340 0.001 0.000 0.270 76 L C -0.354 176.517 176.870 0.002 0.000 1.205 76 L CA -0.163 54.683 54.840 0.010 0.000 0.828 76 L CB 0.338 42.400 42.059 0.005 0.000 1.101 76 L HN 0.304 nan 8.230 nan 0.000 0.479 77 R N 2.462 122.977 120.500 0.026 0.000 2.637 77 R HA 0.697 5.038 4.340 0.001 0.000 0.291 77 R C -0.975 175.210 176.300 -0.192 0.000 0.963 77 R CA -0.584 55.468 56.100 -0.080 0.000 0.901 77 R CB 1.645 31.928 30.300 -0.028 0.000 1.160 77 R HN 0.691 nan 8.270 nan 0.000 0.457 78 L N 3.263 124.264 121.223 -0.370 0.000 2.350 78 L HA 0.442 4.783 4.340 0.001 0.000 0.275 78 L C -0.821 175.602 176.870 -0.744 0.000 1.099 78 L CA -0.365 54.258 54.840 -0.362 0.000 0.808 78 L CB 0.564 42.474 42.059 -0.249 0.000 1.149 78 L HN 0.528 nan 8.230 nan 0.000 0.442 79 Y N 0.304 120.517 120.300 -0.146 0.000 2.373 79 Y HA 0.230 4.781 4.550 0.001 0.000 0.336 79 Y C 0.315 176.127 175.900 -0.147 0.000 0.979 79 Y CA -0.760 57.242 58.100 -0.162 0.000 1.080 79 Y CB 2.062 40.450 38.460 -0.119 0.000 1.190 79 Y HN 0.463 nan 8.280 nan 0.000 0.446 80 S N 3.841 119.510 115.700 -0.053 0.000 2.546 80 S HA 0.180 4.651 4.470 0.001 0.000 0.290 80 S C 0.201 174.769 174.600 -0.055 0.000 1.290 80 S CA -0.291 57.879 58.200 -0.050 0.000 1.069 80 S CB -0.065 63.116 63.200 -0.032 0.000 0.846 80 S HN 0.427 nan 8.310 nan 0.000 0.495 81 I N 2.300 122.808 120.570 -0.105 0.000 2.618 81 I HA 0.077 4.248 4.170 0.001 0.000 0.284 81 I C 1.104 177.122 176.117 -0.165 0.000 1.146 81 I CA -0.056 61.146 61.300 -0.163 0.000 1.425 81 I CB 0.689 38.550 38.000 -0.231 0.000 1.383 81 I HN 0.804 nan 8.210 nan 0.000 0.562 82 A N 4.579 127.303 122.820 -0.161 0.000 2.390 82 A HA 0.197 4.518 4.320 0.001 0.000 0.232 82 A C 0.718 178.154 177.584 -0.248 0.000 1.233 82 A CA 0.031 51.949 52.037 -0.198 0.000 0.907 82 A CB -0.015 18.932 19.000 -0.089 0.000 0.967 82 A HN 0.701 nan 8.150 nan 0.000 0.512 83 S N -0.267 115.348 115.700 -0.141 0.000 2.621 83 S HA 0.581 5.052 4.470 0.001 0.000 0.302 83 S C 0.329 174.949 174.600 0.033 0.000 1.093 83 S CA 0.134 58.296 58.200 -0.062 0.000 1.017 83 S CB 1.024 64.264 63.200 0.067 0.000 1.077 83 S HN 0.570 nan 8.310 nan 0.000 0.517 84 T N -1.008 113.559 114.554 0.022 0.000 2.652 84 T HA 0.190 4.541 4.350 0.001 0.000 0.319 84 T C 1.461 176.140 174.700 -0.034 0.000 1.029 84 T CA -0.275 61.820 62.100 -0.008 0.000 0.990 84 T CB 0.084 68.946 68.868 -0.010 0.000 1.098 84 T HN 0.896 nan 8.240 nan 0.000 0.520 85 R N -0.041 120.246 120.500 -0.356 0.000 2.193 85 R HA -0.105 4.236 4.340 0.001 0.000 0.229 85 R C 1.463 177.422 176.300 -0.567 0.000 1.110 85 R CA 1.335 56.969 56.100 -0.777 0.000 0.988 85 R CB -0.657 29.214 30.300 -0.715 0.000 0.871 85 R HN 0.710 nan 8.270 nan 0.000 0.458 86 H N 0.455 119.433 119.070 -0.153 0.000 2.553 86 H HA 0.254 4.811 4.556 0.001 0.000 0.265 86 H C 1.001 176.344 175.328 0.024 0.000 0.964 86 H CA 0.766 56.776 56.048 -0.064 0.000 1.156 86 H CB 0.388 30.135 29.762 -0.026 0.000 1.411 86 H HN 0.501 nan 8.280 nan 0.000 0.558 87 G N 1.232 110.147 108.800 0.192 0.000 2.758 87 G HA2 -0.237 3.724 3.960 0.001 0.000 0.686 87 G HA3 -0.237 3.724 3.960 0.001 0.000 0.686 87 G C 0.212 175.222 174.900 0.184 0.000 1.389 87 G CA -0.092 45.129 45.100 0.203 0.000 0.845 87 G HN 0.200 nan 8.290 nan 0.000 0.572 88 D N 0.035 120.539 120.400 0.174 0.000 2.221 88 D HA -0.060 4.580 4.640 0.001 0.000 0.204 88 D C 1.690 178.088 176.300 0.163 0.000 0.982 88 D CA 1.592 55.709 54.000 0.196 0.000 0.857 88 D CB 0.060 40.985 40.800 0.209 0.000 0.934 88 D HN 0.529 nan 8.370 nan 0.000 0.475 89 D N -0.082 120.393 120.400 0.125 0.000 2.339 89 D HA 0.007 4.648 4.640 0.001 0.000 0.217 89 D C 0.599 176.939 176.300 0.066 0.000 1.050 89 D CA 0.044 54.096 54.000 0.087 0.000 0.856 89 D CB 1.148 41.989 40.800 0.069 0.000 0.922 89 D HN -0.103 nan 8.370 nan 0.000 0.518 90 V N 2.279 122.246 119.914 0.089 0.000 5.616 90 V HA -0.263 3.858 4.120 0.001 0.000 0.301 90 V C 0.507 176.595 176.094 -0.009 0.000 0.564 90 V CA 1.409 63.736 62.300 0.044 0.000 0.653 90 V CB -1.924 29.892 31.823 -0.012 0.000 0.372 90 V HN 0.352 nan 8.190 nan 0.000 1.029 91 D N -1.884 118.539 120.400 0.038 0.000 2.500 91 D HA 0.162 4.803 4.640 0.001 0.000 0.217 91 D C 0.466 176.791 176.300 0.041 0.000 1.159 91 D CA 0.339 54.352 54.000 0.022 0.000 0.828 91 D CB 0.168 40.986 40.800 0.030 0.000 1.039 91 D HN 0.518 nan 8.370 nan 0.000 0.512 92 D N 0.513 120.961 120.400 0.080 0.000 2.870 92 D HA -0.179 4.461 4.640 0.001 0.000 0.228 92 D C 0.536 176.876 176.300 0.066 0.000 1.147 92 D CA 0.689 54.737 54.000 0.080 0.000 0.757 92 D CB -0.891 39.949 40.800 0.067 0.000 1.091 92 D HN 0.463 nan 8.370 nan 0.000 0.429 93 K N -0.830 119.621 120.400 0.085 0.000 2.440 93 K HA 0.079 4.399 4.320 0.001 0.000 0.207 93 K C 0.854 177.522 176.600 0.112 0.000 1.112 93 K CA 0.601 56.937 56.287 0.083 0.000 1.036 93 K CB 1.307 33.848 32.500 0.068 0.000 0.935 93 K HN 0.338 nan 8.250 nan 0.000 0.564 94 T N -2.201 112.439 114.554 0.143 0.000 2.838 94 T HA 0.662 5.013 4.350 0.001 0.000 0.292 94 T C -1.108 173.716 174.700 0.208 0.000 1.113 94 T CA -0.783 61.413 62.100 0.159 0.000 1.008 94 T CB 1.896 70.835 68.868 0.119 0.000 1.259 94 T HN 0.032 nan 8.240 nan 0.000 0.520 95 I N 0.269 120.934 120.570 0.158 0.000 2.752 95 I HA 0.620 4.791 4.170 0.001 0.000 0.295 95 I C -1.336 174.820 176.117 0.064 0.000 1.219 95 I CA -0.457 60.875 61.300 0.053 0.000 1.030 95 I CB 2.254 40.161 38.000 -0.155 0.000 1.259 95 I HN 0.867 nan 8.210 nan 0.000 0.423 96 S N 6.462 122.136 115.700 -0.043 0.000 2.566 96 S HA 0.751 5.222 4.470 0.001 0.000 0.298 96 S C -0.919 173.590 174.600 -0.152 0.000 1.083 96 S CA -0.655 57.453 58.200 -0.154 0.000 0.978 96 S CB 1.988 65.017 63.200 -0.286 0.000 1.073 96 S HN 0.417 nan 8.310 nan 0.000 0.491 97 L N 0.909 122.022 121.223 -0.182 0.000 2.333 97 L HA 0.651 4.992 4.340 0.001 0.000 0.263 97 L C -0.848 175.952 176.870 -0.118 0.000 1.014 97 L CA -0.833 53.945 54.840 -0.103 0.000 0.820 97 L CB 1.945 43.980 42.059 -0.040 0.000 1.352 97 L HN 0.720 nan 8.230 nan 0.000 0.421 98 C N 2.862 122.173 119.300 0.018 0.000 2.294 98 C HA 0.715 5.176 4.460 0.001 0.000 0.319 98 C C -0.422 174.622 174.990 0.090 0.000 1.164 98 C CA -0.323 58.763 59.018 0.114 0.000 1.497 98 C CB -0.044 27.837 27.740 0.234 0.000 2.061 98 C HN 0.494 nan 8.230 nan 0.000 0.438 99 V N 7.323 127.251 119.914 0.023 0.000 2.409 99 V HA 0.520 4.641 4.120 0.001 0.000 0.291 99 V C 0.171 176.287 176.094 0.036 0.000 1.020 99 V CA -0.493 61.813 62.300 0.011 0.000 0.848 99 V CB 1.381 33.104 31.823 -0.167 0.000 0.990 99 V HN 0.831 nan 8.190 nan 0.000 0.430 100 R N 3.512 124.074 120.500 0.103 0.000 2.349 100 R HA 0.367 4.708 4.340 0.001 0.000 0.299 100 R C 0.037 176.391 176.300 0.090 0.000 1.027 100 R CA -0.491 55.664 56.100 0.091 0.000 0.958 100 R CB 1.021 31.396 30.300 0.126 0.000 1.047 100 R HN 0.832 nan 8.270 nan 0.000 0.468 101 Q N 4.277 124.112 119.800 0.059 0.000 2.286 101 Q HA 0.080 4.421 4.340 0.001 0.000 0.267 101 Q C -0.983 175.102 176.000 0.141 0.000 1.028 101 Q CA -0.377 55.475 55.803 0.082 0.000 0.901 101 Q CB 0.833 29.604 28.738 0.055 0.000 1.183 101 Q HN 0.498 nan 8.270 nan 0.000 0.392 102 L N 5.494 126.821 121.223 0.175 0.000 2.319 102 L HA 0.290 4.631 4.340 0.001 0.000 0.280 102 L C -0.948 176.056 176.870 0.223 0.000 1.099 102 L CA 0.562 55.523 54.840 0.201 0.000 0.828 102 L CB 0.629 42.816 42.059 0.214 0.000 1.150 102 L HN 0.762 nan 8.230 nan 0.000 0.442 103 E N 4.132 124.444 120.200 0.188 0.000 2.366 103 E HA 0.534 4.885 4.350 0.001 0.000 0.278 103 E C -1.748 174.921 176.600 0.116 0.000 0.923 103 E CA -0.838 55.579 56.400 0.028 0.000 0.761 103 E CB 1.536 31.168 29.700 -0.114 0.000 1.231 103 E HN 0.528 nan 8.360 nan 0.000 0.443 104 Y N -1.103 119.118 120.300 -0.132 0.000 2.829 104 Y HA 0.454 5.005 4.550 0.001 0.000 0.322 104 Y C -0.423 175.396 175.900 -0.135 0.000 1.357 104 Y CA -1.687 56.349 58.100 -0.107 0.000 1.081 104 Y CB 0.196 38.620 38.460 -0.060 0.000 1.339 104 Y HN 0.626 nan 8.280 nan 0.000 0.469 105 K N 0.505 120.949 120.400 0.073 0.000 2.580 105 K HA -0.076 4.245 4.320 0.001 0.000 0.278 105 K C -0.002 176.549 176.600 -0.082 0.000 0.960 105 K CA 0.569 56.803 56.287 -0.089 0.000 0.988 105 K CB 0.328 32.828 32.500 -0.000 0.000 0.887 105 K HN 0.797 nan 8.250 nan 0.000 0.509 106 H N 0.962 120.004 119.070 -0.047 0.000 2.270 106 H HA -0.044 4.513 4.556 0.001 0.000 0.299 106 H C -1.251 174.062 175.328 -0.025 0.000 1.077 106 H CA 0.482 56.499 56.048 -0.052 0.000 1.294 106 H CB -1.895 27.848 29.762 -0.032 0.000 1.371 106 H HN 0.627 nan 8.280 nan 0.000 0.491 107 P HA 0.100 nan 4.420 nan 0.000 0.244 107 P C -0.414 176.926 177.300 0.067 0.000 1.723 107 P CA 0.771 63.916 63.100 0.074 0.000 1.110 107 P CB -0.322 31.413 31.700 0.057 0.000 1.972 108 E N 1.091 121.328 120.200 0.062 0.000 2.952 108 E HA 0.149 4.500 4.350 0.001 0.000 0.347 108 E C -0.885 175.744 176.600 0.047 0.000 1.103 108 E CA -0.383 56.063 56.400 0.077 0.000 0.910 108 E CB -0.622 29.155 29.700 0.130 0.000 1.428 108 E HN 0.101 nan 8.360 nan 0.000 0.389 109 S N 1.559 117.283 115.700 0.040 0.000 4.237 109 S HA -0.074 4.397 4.470 0.001 0.000 0.446 109 S C 1.196 175.802 174.600 0.011 0.000 0.818 109 S CA 2.287 60.503 58.200 0.028 0.000 1.265 109 S CB -1.209 62.013 63.200 0.037 0.000 2.027 109 S HN 1.816 nan 8.310 nan 0.000 0.438 110 G N 3.653 112.457 108.800 0.006 0.000 2.317 110 G HA2 -0.201 3.760 3.960 0.001 0.000 0.227 110 G HA3 -0.201 3.760 3.960 0.001 0.000 0.227 110 G C -0.184 174.708 174.900 -0.013 0.000 1.042 110 G CA 0.532 45.630 45.100 -0.003 0.000 0.623 110 G HN 1.841 nan 8.290 nan 0.000 0.509 111 E N -0.150 120.042 120.200 -0.013 0.000 7.319 111 E HA -0.037 4.313 4.350 0.001 0.000 0.251 111 E C 0.192 176.779 176.600 -0.022 0.000 0.944 111 E CA 1.435 57.836 56.400 0.001 0.000 1.530 111 E CB -2.320 27.375 29.700 -0.009 0.000 0.918 111 E HN 2.049 nan 8.360 nan 0.000 0.271 112 T N -1.475 113.055 114.554 -0.041 0.000 2.243 112 T HA -0.052 4.299 4.350 0.001 0.000 0.558 112 T C -0.134 174.336 174.700 -0.384 0.000 0.868 112 T CA 0.331 62.337 62.100 -0.157 0.000 2.962 112 T CB -0.859 67.987 68.868 -0.036 0.000 1.827 112 T HN 0.458 nan 8.240 nan 0.000 0.523 113 V N 3.837 123.365 119.914 -0.644 0.000 2.435 113 V HA 0.630 4.751 4.120 0.001 0.000 0.290 113 V C -0.223 175.464 176.094 -0.679 0.000 1.030 113 V CA -0.836 61.062 62.300 -0.670 0.000 0.881 113 V CB 1.209 32.445 31.823 -0.978 0.000 0.983 113 V HN 0.715 nan 8.190 nan 0.000 0.445 114 Y N 1.824 122.046 120.300 -0.130 0.000 2.331 114 Y HA 0.621 5.172 4.550 0.002 0.000 0.338 114 Y C 1.072 177.005 175.900 0.055 0.000 0.992 114 Y CA -0.474 57.621 58.100 -0.008 0.000 1.121 114 Y CB 1.532 40.014 38.460 0.037 0.000 1.184 114 Y HN 0.787 nan 8.280 nan 0.000 0.469 115 G N 1.635 110.591 108.800 0.259 0.000 2.353 115 G HA2 0.203 4.163 3.960 0.001 0.000 0.239 115 G HA3 0.203 4.163 3.960 0.001 0.000 0.239 115 G C 0.757 175.780 174.900 0.205 0.000 1.295 115 G CA -0.391 44.848 45.100 0.231 0.000 0.884 115 G HN 0.643 nan 8.290 nan 0.000 0.537 116 V N 2.135 122.149 119.914 0.165 0.000 2.244 116 V HA -0.203 3.918 4.120 0.001 0.000 0.244 116 V C 2.880 179.068 176.094 0.158 0.000 1.042 116 V CA 2.083 64.462 62.300 0.133 0.000 1.006 116 V CB -0.760 31.113 31.823 0.083 0.000 0.641 116 V HN 0.885 nan 8.190 nan 0.000 0.446 117 C N 0.645 120.049 119.300 0.173 0.000 2.457 117 C HA -0.065 4.396 4.460 0.001 0.000 0.278 117 C C 3.336 178.470 174.990 0.238 0.000 1.309 117 C CA 1.171 60.331 59.018 0.238 0.000 1.735 117 C CB -0.987 26.910 27.740 0.262 0.000 1.992 117 C HN 0.773 nan 8.230 nan 0.000 0.493 118 S N -0.581 115.243 115.700 0.207 0.000 2.406 118 S HA -0.127 4.344 4.470 0.001 0.000 0.228 118 S C 1.631 176.258 174.600 0.045 0.000 1.020 118 S CA 1.991 60.267 58.200 0.126 0.000 0.965 118 S CB -0.930 62.374 63.200 0.173 0.000 0.798 118 S HN 0.634 nan 8.310 nan 0.000 0.488 119 T N 1.172 115.789 114.554 0.105 0.000 2.777 119 T HA -0.041 4.310 4.350 0.001 0.000 0.266 119 T C 1.451 176.198 174.700 0.078 0.000 1.040 119 T CA 1.417 63.557 62.100 0.067 0.000 1.141 119 T CB -0.638 68.325 68.868 0.158 0.000 0.868 119 T HN 0.581 nan 8.240 nan 0.000 0.444 120 Y N 1.777 122.084 120.300 0.012 0.000 2.165 120 Y HA -0.092 4.459 4.550 0.001 0.000 0.286 120 Y C 1.899 177.782 175.900 -0.029 0.000 1.155 120 Y CA 1.121 59.227 58.100 0.009 0.000 1.164 120 Y CB -0.585 37.884 38.460 0.014 0.000 0.978 120 Y HN 0.138 nan 8.280 nan 0.000 0.513 121 L N -0.464 120.625 121.223 -0.223 0.000 2.131 121 L HA -0.131 4.210 4.340 0.001 0.000 0.206 121 L C 2.473 179.159 176.870 -0.307 0.000 1.087 121 L CA 1.644 56.261 54.840 -0.373 0.000 0.767 121 L CB -0.776 41.109 42.059 -0.289 0.000 0.917 121 L HN 0.372 nan 8.230 nan 0.000 0.441 122 T N -4.762 109.611 114.554 -0.301 0.000 3.072 122 T HA -0.154 4.196 4.350 0.001 0.000 0.266 122 T C 1.067 175.515 174.700 -0.421 0.000 1.127 122 T CA 0.960 62.841 62.100 -0.365 0.000 1.107 122 T CB -0.401 68.211 68.868 -0.427 0.000 0.910 122 T HN 0.454 nan 8.240 nan 0.000 0.513 123 H N -0.634 118.369 119.070 -0.111 0.000 2.674 123 H HA 0.509 5.066 4.556 0.001 0.000 0.274 123 H C 0.118 175.371 175.328 -0.126 0.000 1.121 123 H CA -0.745 55.245 56.048 -0.098 0.000 1.132 123 H CB 0.493 30.213 29.762 -0.070 0.000 1.606 123 H HN 0.315 nan 8.280 nan 0.000 0.558 124 I N 2.132 122.624 120.570 -0.130 0.000 2.519 124 I HA 0.021 4.192 4.170 0.001 0.000 0.287 124 I C -0.091 175.950 176.117 -0.126 0.000 1.047 124 I CA -0.454 60.736 61.300 -0.183 0.000 1.381 124 I CB 0.654 38.430 38.000 -0.372 0.000 1.417 124 I HN 0.162 nan 8.210 nan 0.000 0.540 125 E N 7.891 128.037 120.200 -0.089 0.000 2.313 125 E HA 0.324 4.675 4.350 0.001 0.000 0.272 125 E C -2.286 174.262 176.600 -0.085 0.000 1.038 125 E CA -1.934 54.424 56.400 -0.070 0.000 0.863 125 E CB 0.527 30.202 29.700 -0.041 0.000 1.060 125 E HN 0.358 nan 8.360 nan 0.000 0.402 126 P HA -0.028 nan 4.420 nan 0.000 0.261 126 P C 0.715 177.985 177.300 -0.051 0.000 1.173 126 P CA 1.189 64.242 63.100 -0.078 0.000 0.760 126 P CB 0.342 32.004 31.700 -0.064 0.000 0.783 127 G N 1.660 110.434 108.800 -0.044 0.000 2.232 127 G HA2 -0.223 3.737 3.960 0.001 0.000 0.226 127 G HA3 -0.223 3.737 3.960 0.001 0.000 0.226 127 G C 0.413 175.303 174.900 -0.016 0.000 0.996 127 G CA -0.078 45.007 45.100 -0.024 0.000 0.626 127 G HN 0.576 nan 8.290 nan 0.000 0.509 128 S N 1.342 117.031 115.700 -0.019 0.000 2.572 128 S HA 0.456 4.927 4.470 0.001 0.000 0.279 128 S C 0.236 174.846 174.600 0.016 0.000 1.341 128 S CA -0.066 58.134 58.200 -0.000 0.000 1.043 128 S CB 1.176 64.373 63.200 -0.005 0.000 0.887 128 S HN 0.495 nan 8.310 nan 0.000 0.516 129 E N 0.892 121.102 120.200 0.017 0.000 2.231 129 E HA 0.517 4.868 4.350 0.001 0.000 0.277 129 E C -1.015 175.602 176.600 0.028 0.000 0.999 129 E CA -0.636 55.760 56.400 -0.006 0.000 0.827 129 E CB 1.293 30.965 29.700 -0.046 0.000 1.101 129 E HN 0.230 nan 8.360 nan 0.000 0.393 130 V N 2.489 122.393 119.914 -0.017 0.000 2.823 130 V HA 0.268 4.389 4.120 0.001 0.000 0.312 130 V C -0.529 175.484 176.094 -0.134 0.000 1.072 130 V CA -1.068 61.228 62.300 -0.007 0.000 0.937 130 V CB 2.063 33.874 31.823 -0.020 0.000 1.013 130 V HN 0.569 nan 8.190 nan 0.000 0.430 131 K N 3.765 124.112 120.400 -0.089 0.000 2.248 131 K HA 0.654 4.975 4.320 0.001 0.000 0.281 131 K C -1.052 175.472 176.600 -0.127 0.000 1.054 131 K CA -0.009 56.206 56.287 -0.120 0.000 0.903 131 K CB 0.994 33.454 32.500 -0.067 0.000 1.077 131 K HN 0.489 nan 8.250 nan 0.000 0.474 132 I N 2.745 123.225 120.570 -0.149 0.000 2.436 132 I HA 0.219 4.390 4.170 0.001 0.000 0.289 132 I C 0.122 176.216 176.117 -0.037 0.000 1.010 132 I CA -0.617 60.606 61.300 -0.129 0.000 1.098 132 I CB 2.107 40.012 38.000 -0.158 0.000 1.266 132 I HN 0.648 nan 8.210 nan 0.000 0.434 133 T N 1.686 116.238 114.554 -0.003 0.000 2.932 133 T HA 0.957 5.308 4.350 0.001 0.000 0.289 133 T C 0.068 174.803 174.700 0.059 0.000 1.039 133 T CA -0.187 61.955 62.100 0.070 0.000 1.024 133 T CB 2.248 71.152 68.868 0.060 0.000 1.090 133 T HN 1.091 nan 8.240 nan 0.000 0.496 134 G N 1.180 110.043 108.800 0.105 0.000 2.295 134 G HA2 0.193 4.154 3.960 0.001 0.000 0.195 134 G HA3 0.193 4.154 3.960 0.001 0.000 0.195 134 G C -3.184 171.775 174.900 0.099 0.000 1.269 134 G CA -0.399 44.742 45.100 0.069 0.000 1.170 134 G HN 0.839 nan 8.290 nan 0.000 0.511 135 P HA 0.526 nan 4.420 nan 0.000 0.274 135 P C -0.013 177.306 177.300 0.033 0.000 1.246 135 P CA 0.273 63.398 63.100 0.040 0.000 0.795 135 P CB 1.559 33.301 31.700 0.070 0.000 1.006 136 V N -3.824 116.101 119.914 0.018 0.000 3.001 136 V HA 0.978 5.099 4.120 0.001 0.000 0.314 136 V C -0.229 175.878 176.094 0.023 0.000 1.099 136 V CA -0.462 61.848 62.300 0.018 0.000 0.989 136 V CB 1.053 32.880 31.823 0.007 0.000 1.040 136 V HN 1.035 nan 8.190 nan 0.000 0.434 137 G N 2.001 110.819 108.800 0.031 0.000 3.233 137 G HA2 0.002 3.963 3.960 0.001 0.000 0.686 137 G HA3 0.002 3.963 3.960 0.001 0.000 0.686 137 G C -0.643 174.291 174.900 0.057 0.000 1.153 137 G CA -0.142 44.985 45.100 0.045 0.000 0.853 137 G HN 1.046 nan 8.290 nan 0.000 0.582 138 K N 0.412 120.854 120.400 0.069 0.000 2.533 138 K HA 0.177 4.498 4.320 0.001 0.000 0.202 138 K C 1.296 177.968 176.600 0.120 0.000 1.096 138 K CA 0.310 56.645 56.287 0.079 0.000 1.056 138 K CB 1.135 33.672 32.500 0.061 0.000 0.890 138 K HN 0.459 nan 8.250 nan 0.000 0.552 139 E N 0.485 120.769 120.200 0.139 0.000 2.415 139 E HA 0.084 4.435 4.350 0.001 0.000 0.197 139 E C 0.952 177.742 176.600 0.317 0.000 1.007 139 E CA 0.735 57.251 56.400 0.193 0.000 0.890 139 E CB 0.480 30.267 29.700 0.145 0.000 0.891 139 E HN -0.011 nan 8.360 nan 0.000 0.496 140 M N 1.249 121.004 119.600 0.258 0.000 2.692 140 M HA 0.291 4.772 4.480 0.001 0.000 0.372 140 M C -0.615 175.814 176.300 0.215 0.000 1.192 140 M CA -0.164 55.320 55.300 0.307 0.000 0.928 140 M CB 0.294 33.062 32.600 0.280 0.000 1.366 140 M HN 0.023 nan 8.290 nan 0.000 0.517 141 L N 0.886 122.191 121.223 0.137 0.000 2.417 141 L HA 0.333 4.674 4.340 0.001 0.000 0.268 141 L C 0.053 176.850 176.870 -0.123 0.000 1.158 141 L CA -0.703 54.152 54.840 0.025 0.000 0.819 141 L CB 0.563 42.647 42.059 0.041 0.000 1.112 141 L HN 0.096 nan 8.230 nan 0.000 0.458 142 L N 5.018 126.088 121.223 -0.255 0.000 2.326 142 L HA 0.434 4.775 4.340 0.001 0.000 0.278 142 L C -1.881 174.831 176.870 -0.265 0.000 1.092 142 L CA -1.343 53.251 54.840 -0.409 0.000 0.810 142 L CB 0.581 42.328 42.059 -0.519 0.000 1.153 142 L HN 0.367 nan 8.230 nan 0.000 0.439 143 P HA 0.042 nan 4.420 nan 0.000 0.268 143 P C -0.652 176.598 177.300 -0.084 0.000 1.205 143 P CA -0.167 62.826 63.100 -0.178 0.000 0.771 143 P CB 0.719 32.241 31.700 -0.296 0.000 0.858 144 D N 0.588 120.974 120.400 -0.024 0.000 2.352 144 D HA -0.005 4.635 4.640 0.001 0.000 0.236 144 D C -0.235 176.197 176.300 0.219 0.000 1.148 144 D CA 0.273 54.304 54.000 0.051 0.000 0.844 144 D CB -0.171 40.631 40.800 0.004 0.000 0.933 144 D HN 0.358 nan 8.370 nan 0.000 0.507 145 D N 0.231 120.746 120.400 0.193 0.000 2.347 145 D HA 0.133 4.774 4.640 0.001 0.000 0.235 145 D C -1.910 174.500 176.300 0.183 0.000 1.149 145 D CA -2.022 52.073 54.000 0.159 0.000 0.850 145 D CB 1.706 42.575 40.800 0.115 0.000 1.061 145 D HN -0.078 nan 8.370 nan 0.000 0.487 146 P HA 0.038 nan 4.420 nan 0.000 0.242 146 P C 0.111 177.257 177.300 -0.257 0.000 1.197 146 P CA 0.587 63.580 63.100 -0.180 0.000 0.765 146 P CB 0.318 31.847 31.700 -0.285 0.000 0.936 147 E N -0.733 119.402 120.200 -0.108 0.000 2.476 147 E HA 0.256 4.607 4.350 0.001 0.000 0.196 147 E C 0.418 177.015 176.600 -0.006 0.000 1.029 147 E CA -0.438 55.891 56.400 -0.119 0.000 0.896 147 E CB 0.237 29.907 29.700 -0.051 0.000 1.012 147 E HN 0.130 nan 8.360 nan 0.000 0.475 148 A N 1.418 124.305 122.820 0.110 0.000 2.445 148 A HA 0.174 4.494 4.320 0.001 0.000 0.242 148 A C -0.144 177.636 177.584 0.328 0.000 1.075 148 A CA -0.112 52.074 52.037 0.247 0.000 0.777 148 A CB 0.119 19.286 19.000 0.279 0.000 1.013 148 A HN 0.192 nan 8.150 nan 0.000 0.493 149 N N -0.267 118.638 118.700 0.341 0.000 2.479 149 N HA 0.498 5.239 4.740 0.001 0.000 0.285 149 N C -1.319 174.428 175.510 0.396 0.000 1.075 149 N CA -0.496 52.798 53.050 0.406 0.000 0.967 149 N CB 1.737 40.454 38.487 0.383 0.000 1.137 149 N HN 0.325 nan 8.380 nan 0.000 0.472 150 V N 3.336 123.468 119.914 0.363 0.000 2.419 150 V HA 0.337 4.457 4.120 0.001 0.000 0.287 150 V C -0.222 176.024 176.094 0.254 0.000 1.017 150 V CA -0.611 61.867 62.300 0.295 0.000 0.844 150 V CB 0.812 32.724 31.823 0.149 0.000 1.011 150 V HN 0.593 nan 8.190 nan 0.000 0.429 151 I N 5.548 126.272 120.570 0.257 0.000 2.342 151 I HA 0.462 4.632 4.170 0.001 0.000 0.291 151 I C -0.118 176.099 176.117 0.166 0.000 1.010 151 I CA -0.030 61.372 61.300 0.170 0.000 1.308 151 I CB 1.312 39.379 38.000 0.112 0.000 1.400 151 I HN 0.474 nan 8.210 nan 0.000 0.488 152 M N 7.652 127.322 119.600 0.118 0.000 2.190 152 M HA 0.475 4.956 4.480 0.001 0.000 0.312 152 M C -1.120 175.211 176.300 0.053 0.000 0.990 152 M CA -0.257 55.124 55.300 0.135 0.000 0.927 152 M CB 1.914 34.608 32.600 0.157 0.000 1.571 152 M HN 0.375 nan 8.290 nan 0.000 0.427 153 L N 3.358 124.610 121.223 0.048 0.000 2.353 153 L HA 0.853 5.194 4.340 0.001 0.000 0.270 153 L C -0.452 176.465 176.870 0.078 0.000 1.003 153 L CA -0.547 54.313 54.840 0.034 0.000 0.862 153 L CB 1.239 43.292 42.059 -0.009 0.000 1.221 153 L HN 0.786 nan 8.230 nan 0.000 0.430 154 A N 1.899 124.800 122.820 0.134 0.000 2.401 154 A HA 0.934 5.255 4.320 0.001 0.000 0.310 154 A C -0.278 177.502 177.584 0.328 0.000 1.075 154 A CA -0.520 51.621 52.037 0.173 0.000 0.746 154 A CB 1.807 20.845 19.000 0.064 0.000 1.277 154 A HN 0.548 nan 8.150 nan 0.000 0.425 155 T N -0.745 113.967 114.554 0.263 0.000 2.881 155 T HA 0.686 5.037 4.350 0.001 0.000 0.290 155 T C 0.744 175.604 174.700 0.267 0.000 1.000 155 T CA 0.300 62.557 62.100 0.263 0.000 0.978 155 T CB 1.068 70.010 68.868 0.122 0.000 0.997 155 T HN 2.593 nan 8.240 nan 0.000 0.443 156 G N 3.234 112.204 108.800 0.283 0.000 2.629 156 G HA2 -0.395 3.565 3.960 0.001 0.000 0.313 156 G HA3 -0.395 3.565 3.960 0.001 0.000 0.313 156 G C 1.158 176.256 174.900 0.329 0.000 1.217 156 G CA 1.446 46.687 45.100 0.235 0.000 0.994 156 G HN 1.916 nan 8.290 nan 0.000 0.549 157 T N -0.457 114.254 114.554 0.261 0.000 3.113 157 T HA 0.306 4.657 4.350 0.001 0.000 0.263 157 T C 2.332 177.195 174.700 0.271 0.000 1.143 157 T CA 1.406 63.671 62.100 0.275 0.000 1.090 157 T CB -0.217 68.826 68.868 0.292 0.000 0.922 157 T HN 1.686 nan 8.240 nan 0.000 0.521 158 G N 1.387 110.334 108.800 0.245 0.000 2.586 158 G HA2 -0.075 3.886 3.960 0.001 0.000 0.215 158 G HA3 -0.075 3.886 3.960 0.001 0.000 0.215 158 G C 1.214 176.160 174.900 0.077 0.000 1.128 158 G CA 0.320 45.523 45.100 0.172 0.000 0.774 158 G HN 0.541 nan 8.290 nan 0.000 0.543 159 I N 1.196 121.807 120.570 0.069 0.000 2.567 159 I HA 0.019 4.190 4.170 0.001 0.000 0.257 159 I C 2.794 178.810 176.117 -0.168 0.000 1.184 159 I CA 0.815 62.031 61.300 -0.140 0.000 1.451 159 I CB -0.111 37.787 38.000 -0.170 0.000 1.089 159 I HN 0.176 nan 8.210 nan 0.000 0.441 160 A N 1.396 124.175 122.820 -0.068 0.000 1.865 160 A HA -0.129 4.192 4.320 0.001 0.000 0.217 160 A C 0.126 177.512 177.584 -0.330 0.000 1.191 160 A CA 2.113 54.061 52.037 -0.147 0.000 0.623 160 A CB -2.199 16.783 19.000 -0.031 0.000 0.826 160 A HN 0.372 nan 8.150 nan 0.000 0.444 161 P HA -0.149 nan 4.420 nan 0.000 0.217 161 P C 1.533 178.149 177.300 -1.139 0.000 1.150 161 P CA 1.246 63.964 63.100 -0.637 0.000 0.832 161 P CB -0.194 31.267 31.700 -0.399 0.000 0.787 162 M N -1.090 118.084 119.600 -0.711 0.000 2.159 162 M HA -0.123 4.358 4.480 0.001 0.000 0.263 162 M C 2.216 178.202 176.300 -0.523 0.000 1.063 162 M CA 1.558 56.533 55.300 -0.541 0.000 1.110 162 M CB -1.690 30.764 32.600 -0.244 0.000 1.374 162 M HN -0.037 nan 8.290 nan 0.000 0.411 163 R N 0.475 120.602 120.500 -0.621 0.000 2.096 163 R HA -0.134 4.207 4.340 0.001 0.000 0.235 163 R C 2.268 178.109 176.300 -0.765 0.000 1.127 163 R CA 2.072 57.650 56.100 -0.870 0.000 0.968 163 R CB -0.200 29.374 30.300 -1.210 0.000 0.861 163 R HN 0.564 nan 8.270 nan 0.000 0.440 164 T N -1.577 112.583 114.554 -0.657 0.000 2.821 164 T HA -0.130 4.221 4.350 0.001 0.000 0.267 164 T C 1.679 176.232 174.700 -0.245 0.000 1.046 164 T CA 1.005 62.846 62.100 -0.432 0.000 1.139 164 T CB -0.435 68.197 68.868 -0.393 0.000 0.871 164 T HN 0.203 nan 8.240 nan 0.000 0.454 165 Y N 1.768 121.904 120.300 -0.273 0.000 2.133 165 Y HA 0.220 4.770 4.550 0.001 0.000 0.287 165 Y C 2.538 178.301 175.900 -0.227 0.000 1.134 165 Y CA -0.174 57.744 58.100 -0.304 0.000 1.133 165 Y CB -1.237 36.986 38.460 -0.395 0.000 0.987 165 Y HN 0.171 nan 8.280 nan 0.000 0.502 166 L N -1.869 119.371 121.223 0.028 0.000 2.083 166 L HA -0.247 4.094 4.340 0.001 0.000 0.209 166 L C 2.516 179.531 176.870 0.242 0.000 1.083 166 L CA 1.240 56.145 54.840 0.107 0.000 0.752 166 L CB -0.560 41.606 42.059 0.178 0.000 0.899 166 L HN 0.389 nan 8.230 nan 0.000 0.433 167 W N 0.240 121.439 121.300 -0.168 0.000 2.381 167 W HA -0.198 4.463 4.660 0.001 0.000 0.301 167 W C 2.851 179.305 176.519 -0.109 0.000 1.205 167 W CA 0.567 57.840 57.345 -0.118 0.000 1.285 167 W CB -0.137 29.252 29.460 -0.119 0.000 1.133 167 W HN 0.161 nan 8.180 nan 0.000 0.521 168 R N 0.355 120.921 120.500 0.109 0.000 2.105 168 R HA -0.199 4.141 4.340 0.001 0.000 0.239 168 R C 2.157 178.441 176.300 -0.028 0.000 1.135 168 R CA 1.787 57.896 56.100 0.015 0.000 0.967 168 R CB -0.409 29.836 30.300 -0.091 0.000 0.861 168 R HN 0.156 nan 8.270 nan 0.000 0.442 169 M N -1.252 118.206 119.600 -0.236 0.000 2.156 169 M HA -0.045 4.436 4.480 0.001 0.000 0.264 169 M C 0.848 176.678 176.300 -0.785 0.000 1.067 169 M CA 1.517 56.418 55.300 -0.666 0.000 1.131 169 M CB 0.215 31.915 32.600 -1.501 0.000 1.368 169 M HN 0.111 nan 8.290 nan 0.000 0.416 170 F N -0.957 118.850 119.950 -0.238 0.000 2.784 170 F HA 0.265 4.793 4.527 0.001 0.000 0.323 170 F C 0.470 176.151 175.800 -0.199 0.000 1.085 170 F CA -0.518 57.259 58.000 -0.373 0.000 1.196 170 F CB 0.305 39.007 39.000 -0.497 0.000 1.053 170 F HN -0.296 nan 8.300 nan 0.000 0.578 171 K N 1.832 122.196 120.400 -0.061 0.000 2.322 171 K HA 0.051 4.372 4.320 0.001 0.000 0.283 171 K C 0.556 177.151 176.600 -0.008 0.000 1.042 171 K CA 0.053 56.278 56.287 -0.104 0.000 0.958 171 K CB 0.833 33.214 32.500 -0.198 0.000 0.984 171 K HN 0.072 nan 8.250 nan 0.000 0.473 172 D N 2.253 122.659 120.400 0.010 0.000 2.133 172 D HA -0.193 4.448 4.640 0.001 0.000 0.195 172 D C 1.483 177.791 176.300 0.014 0.000 0.997 172 D CA 1.536 55.555 54.000 0.032 0.000 0.840 172 D CB 0.258 41.071 40.800 0.021 0.000 0.947 172 D HN 0.635 nan 8.370 nan 0.000 0.452 173 A N 1.080 123.897 122.820 -0.004 0.000 1.968 173 A HA -0.141 4.180 4.320 0.001 0.000 0.217 173 A C 2.085 179.666 177.584 -0.005 0.000 1.169 173 A CA 0.998 53.029 52.037 -0.009 0.000 0.638 173 A CB -0.128 18.866 19.000 -0.010 0.000 0.812 173 A HN 0.025 nan 8.150 nan 0.000 0.446 174 E N 0.166 120.381 120.200 0.025 0.000 2.047 174 E HA -0.136 4.214 4.350 0.001 0.000 0.191 174 E C 2.197 178.836 176.600 0.065 0.000 0.987 174 E CA 0.885 57.328 56.400 0.072 0.000 0.799 174 E CB -0.313 29.445 29.700 0.097 0.000 0.752 174 E HN 0.586 nan 8.360 nan 0.000 0.449 175 R N 0.416 120.945 120.500 0.048 0.000 2.120 175 R HA -0.038 4.303 4.340 0.001 0.000 0.234 175 R C 2.258 178.582 176.300 0.039 0.000 1.123 175 R CA 1.041 57.171 56.100 0.051 0.000 0.975 175 R CB -0.213 30.116 30.300 0.050 0.000 0.866 175 R HN 0.070 nan 8.270 nan 0.000 0.446 176 A N 0.812 123.644 122.820 0.020 0.000 1.969 176 A HA -0.010 4.311 4.320 0.001 0.000 0.218 176 A C 2.180 179.756 177.584 -0.012 0.000 1.169 176 A CA 1.521 53.560 52.037 0.003 0.000 0.635 176 A CB -0.241 18.754 19.000 -0.008 0.000 0.810 176 A HN 0.369 nan 8.150 nan 0.000 0.445 177 A N -0.617 122.185 122.820 -0.030 0.000 2.095 177 A HA 0.111 4.431 4.320 0.001 0.000 0.212 177 A C 0.648 178.242 177.584 0.018 0.000 1.162 177 A CA 0.243 52.228 52.037 -0.086 0.000 0.753 177 A CB 0.001 18.820 19.000 -0.301 0.000 0.840 177 A HN 0.422 nan 8.150 nan 0.000 0.468 178 N N 0.406 119.157 118.700 0.085 0.000 3.012 178 N HA 0.234 4.974 4.740 0.001 0.000 0.270 178 N C -2.504 173.067 175.510 0.103 0.000 1.469 178 N CA -1.180 51.948 53.050 0.130 0.000 0.928 178 N CB 0.964 39.557 38.487 0.177 0.000 1.219 178 N HN 0.102 nan 8.380 nan 0.000 0.492 179 P HA -0.145 nan 4.420 nan 0.000 0.220 179 P C 1.425 178.761 177.300 0.059 0.000 1.148 179 P CA 1.042 64.172 63.100 0.050 0.000 0.803 179 P CB 0.392 32.111 31.700 0.032 0.000 0.782 180 E N -0.958 119.291 120.200 0.081 0.000 2.358 180 E HA -0.159 4.192 4.350 0.001 0.000 0.195 180 E C -0.210 176.481 176.600 0.151 0.000 1.010 180 E CA 0.584 57.038 56.400 0.091 0.000 0.856 180 E CB -0.448 29.300 29.700 0.080 0.000 0.795 180 E HN 0.293 nan 8.360 nan 0.000 0.504 181 Y N 1.880 122.184 120.300 0.006 0.000 2.526 181 Y HA 0.257 4.808 4.550 0.001 0.000 0.328 181 Y C -0.891 175.013 175.900 0.008 0.000 0.995 181 Y CA -0.867 57.236 58.100 0.005 0.000 1.304 181 Y CB 0.900 39.354 38.460 -0.010 0.000 1.096 181 Y HN -0.190 nan 8.280 nan 0.000 0.499 182 Q N 6.957 126.604 119.800 -0.254 0.000 2.571 182 Q HA 0.142 4.483 4.340 0.001 0.000 0.243 182 Q C -0.938 174.867 176.000 -0.326 0.000 1.055 182 Q CA -0.673 55.003 55.803 -0.212 0.000 0.815 182 Q CB 0.978 29.662 28.738 -0.090 0.000 1.151 182 Q HN 0.738 nan 8.270 nan 0.000 0.519 183 F N 3.130 122.689 119.950 -0.653 0.000 2.602 183 F HA -0.107 4.421 4.527 0.001 0.000 0.385 183 F C 0.936 176.561 175.800 -0.292 0.000 1.063 183 F CA 0.879 58.504 58.000 -0.625 0.000 1.233 183 F CB 0.512 39.087 39.000 -0.707 0.000 1.067 183 F HN 0.314 nan 8.300 nan 0.000 0.564 184 K N 3.549 123.439 120.400 -0.849 0.000 2.533 184 K HA 0.396 4.717 4.320 0.001 0.000 0.202 184 K C 0.664 176.872 176.600 -0.654 0.000 1.096 184 K CA -0.098 55.867 56.287 -0.536 0.000 1.056 184 K CB 0.287 32.631 32.500 -0.260 0.000 0.890 184 K HN 0.623 nan 8.250 nan 0.000 0.552 185 G N 1.072 109.032 108.800 -1.400 0.000 2.504 185 G HA2 0.328 4.289 3.960 0.001 0.000 0.257 185 G HA3 0.328 4.289 3.960 0.001 0.000 0.257 185 G C -1.163 173.674 174.900 -0.105 0.000 1.451 185 G CA -0.481 44.205 45.100 -0.690 0.000 1.059 185 G HN 0.192 nan 8.290 nan 0.000 0.550 186 F N 0.640 120.695 119.950 0.175 0.000 2.520 186 F HA 0.630 5.157 4.527 0.001 0.000 0.322 186 F C -0.045 176.083 175.800 0.546 0.000 1.103 186 F CA -1.104 57.112 58.000 0.360 0.000 0.926 186 F CB 2.247 41.371 39.000 0.206 0.000 1.154 186 F HN 0.555 nan 8.300 nan 0.000 0.453 187 S N 4.627 120.182 115.700 -0.241 0.000 2.541 187 S HA 0.638 5.108 4.470 0.001 0.000 0.280 187 S C -2.069 172.325 174.600 -0.345 0.000 1.112 187 S CA -0.627 57.513 58.200 -0.099 0.000 0.925 187 S CB 1.941 65.280 63.200 0.231 0.000 1.067 187 S HN 0.823 nan 8.310 nan 0.000 0.479 188 W N 3.908 125.011 121.300 -0.328 0.000 2.756 188 W HA 0.599 5.259 4.660 0.001 0.000 0.333 188 W C -2.319 174.144 176.519 -0.094 0.000 1.025 188 W CA -1.751 55.398 57.345 -0.327 0.000 1.246 188 W CB 1.444 30.774 29.460 -0.216 0.000 1.358 188 W HN 0.737 nan 8.180 nan 0.000 0.444 189 L N 7.482 128.874 121.223 0.283 0.000 2.272 189 L HA 0.623 4.964 4.340 0.001 0.000 0.289 189 L C -1.142 175.821 176.870 0.155 0.000 1.032 189 L CA -0.505 54.455 54.840 0.201 0.000 0.810 189 L CB 1.298 43.530 42.059 0.288 0.000 1.205 189 L HN 0.095 nan 8.230 nan 0.000 0.422 190 V N 6.198 126.137 119.914 0.042 0.000 2.370 190 V HA 0.430 4.551 4.120 0.001 0.000 0.279 190 V C -0.664 175.587 176.094 0.262 0.000 1.029 190 V CA -0.435 61.920 62.300 0.093 0.000 0.870 190 V CB 1.082 32.865 31.823 -0.067 0.000 0.984 190 V HN 0.616 nan 8.190 nan 0.000 0.451 191 F N 3.897 123.942 119.950 0.157 0.000 2.539 191 F HA 0.787 5.315 4.527 0.002 0.000 0.328 191 F C 0.364 176.294 175.800 0.217 0.000 1.148 191 F CA -1.479 56.649 58.000 0.213 0.000 0.940 191 F CB 1.606 40.800 39.000 0.323 0.000 1.194 191 F HN 0.539 nan 8.300 nan 0.000 0.438 192 G N 5.435 114.376 108.800 0.235 0.000 2.335 192 G HA2 0.590 4.550 3.960 0.001 0.000 0.314 192 G HA3 0.590 4.550 3.960 0.001 0.000 0.314 192 G C -1.368 173.421 174.900 -0.185 0.000 1.129 192 G CA -0.499 44.619 45.100 0.030 0.000 0.912 192 G HN 0.851 nan 8.290 nan 0.000 0.443 193 V N 0.702 120.460 119.914 -0.259 0.000 3.159 193 V HA 0.652 4.773 4.120 0.001 0.000 0.308 193 V C -2.409 173.591 176.094 -0.157 0.000 1.190 193 V CA -2.122 60.019 62.300 -0.265 0.000 1.037 193 V CB 1.955 33.498 31.823 -0.467 0.000 1.060 193 V HN 0.376 nan 8.190 nan 0.000 0.437 194 P HA 0.085 nan 4.420 nan 0.000 0.218 194 P C 0.559 177.797 177.300 -0.104 0.000 1.152 194 P CA 1.730 64.783 63.100 -0.078 0.000 0.826 194 P CB 0.088 31.766 31.700 -0.036 0.000 0.790 195 T N -6.921 107.560 114.554 -0.121 0.000 2.841 195 T HA 0.346 4.696 4.350 0.001 0.000 0.296 195 T C 0.895 175.499 174.700 -0.160 0.000 1.166 195 T CA -0.454 61.575 62.100 -0.117 0.000 1.007 195 T CB 0.935 69.755 68.868 -0.080 0.000 1.253 195 T HN -0.330 nan 8.240 nan 0.000 0.511 196 T N 1.777 116.242 114.554 -0.148 0.000 2.821 196 T HA 0.074 4.425 4.350 0.001 0.000 0.267 196 T C -1.098 173.518 174.700 -0.139 0.000 1.046 196 T CA 1.512 63.505 62.100 -0.177 0.000 1.139 196 T CB -1.296 67.494 68.868 -0.129 0.000 0.871 196 T HN 0.533 nan 8.240 nan 0.000 0.454 197 P HA 0.016 nan 4.420 nan 0.000 0.225 197 P C 0.668 177.919 177.300 -0.083 0.000 1.148 197 P CA 0.954 64.010 63.100 -0.073 0.000 0.779 197 P CB -0.162 31.507 31.700 -0.051 0.000 0.780 198 N N -1.231 117.402 118.700 -0.111 0.000 2.336 198 N HA 0.100 4.841 4.740 0.001 0.000 0.189 198 N C 0.154 175.572 175.510 -0.153 0.000 1.113 198 N CA -0.100 52.880 53.050 -0.116 0.000 0.858 198 N CB -0.279 38.137 38.487 -0.119 0.000 0.970 198 N HN 0.109 nan 8.380 nan 0.000 0.471 199 I N 2.418 122.881 120.570 -0.179 0.000 2.573 199 I HA -0.024 4.147 4.170 0.001 0.000 0.295 199 I C -0.204 175.953 176.117 0.066 0.000 1.141 199 I CA -0.029 61.191 61.300 -0.133 0.000 1.364 199 I CB -0.127 37.747 38.000 -0.210 0.000 1.447 199 I HN -0.015 nan 8.210 nan 0.000 0.571 200 L N 7.944 129.271 121.223 0.174 0.000 2.462 200 L HA 0.017 4.358 4.340 0.001 0.000 0.272 200 L C 0.190 177.121 176.870 0.102 0.000 1.166 200 L CA -0.191 54.633 54.840 -0.028 0.000 0.880 200 L CB -0.426 41.614 42.059 -0.030 0.000 1.142 200 L HN 0.594 nan 8.230 nan 0.000 0.473 201 Y N 0.606 121.004 120.300 0.165 0.000 4.490 201 Y HA -0.335 4.216 4.550 0.001 0.000 0.233 201 Y C 1.733 177.779 175.900 0.243 0.000 1.101 201 Y CA 0.979 59.187 58.100 0.180 0.000 2.010 201 Y CB -1.955 36.602 38.460 0.162 0.000 1.622 201 Y HN 0.646 nan 8.280 nan 0.000 0.675 202 K N 0.790 121.366 120.400 0.293 0.000 2.059 202 K HA -0.298 4.022 4.320 0.001 0.000 0.212 202 K C 1.504 178.262 176.600 0.262 0.000 1.050 202 K CA 2.414 58.875 56.287 0.289 0.000 0.927 202 K CB -0.033 32.556 32.500 0.150 0.000 0.714 202 K HN 0.497 nan 8.250 nan 0.000 0.447 203 E N 0.455 120.771 120.200 0.193 0.000 2.106 203 E HA -0.143 4.207 4.350 0.001 0.000 0.192 203 E C 1.780 178.466 176.600 0.144 0.000 0.984 203 E CA 1.447 57.935 56.400 0.147 0.000 0.806 203 E CB 0.075 29.837 29.700 0.103 0.000 0.750 203 E HN 0.435 nan 8.360 nan 0.000 0.458 204 E N -0.124 120.191 120.200 0.192 0.000 2.230 204 E HA -0.013 4.337 4.350 0.001 0.000 0.192 204 E C 1.922 178.572 176.600 0.084 0.000 0.987 204 E CA 0.262 56.724 56.400 0.105 0.000 0.841 204 E CB 0.062 29.870 29.700 0.180 0.000 0.783 204 E HN 0.215 nan 8.360 nan 0.000 0.481 205 L N 0.895 122.278 121.223 0.266 0.000 2.056 205 L HA -0.163 4.178 4.340 0.001 0.000 0.207 205 L C 2.119 179.149 176.870 0.266 0.000 1.078 205 L CA 1.241 56.252 54.840 0.285 0.000 0.749 205 L CB -0.257 42.066 42.059 0.440 0.000 0.901 205 L HN 0.101 nan 8.230 nan 0.000 0.433 206 E N -0.381 119.965 120.200 0.243 0.000 2.285 206 E HA -0.199 4.152 4.350 0.001 0.000 0.194 206 E C 1.948 178.616 176.600 0.113 0.000 0.997 206 E CA 0.439 56.957 56.400 0.197 0.000 0.845 206 E CB 0.110 29.928 29.700 0.197 0.000 0.782 206 E HN 0.445 nan 8.360 nan 0.000 0.491 207 E N 1.143 121.383 120.200 0.067 0.000 2.072 207 E HA -0.170 4.181 4.350 0.001 0.000 0.191 207 E C 2.048 178.640 176.600 -0.013 0.000 0.985 207 E CA 0.679 57.085 56.400 0.010 0.000 0.801 207 E CB 0.062 29.747 29.700 -0.025 0.000 0.750 207 E HN 0.220 nan 8.360 nan 0.000 0.452 208 I N 1.008 121.546 120.570 -0.052 0.000 2.226 208 I HA -0.273 3.898 4.170 0.001 0.000 0.245 208 I C 2.806 178.924 176.117 0.002 0.000 1.100 208 I CA 1.130 62.358 61.300 -0.120 0.000 1.374 208 I CB -0.300 37.445 38.000 -0.424 0.000 1.057 208 I HN 0.235 nan 8.210 nan 0.000 0.413 209 Q N 0.319 120.232 119.800 0.189 0.000 2.291 209 Q HA -0.252 4.088 4.340 0.001 0.000 0.205 209 Q C 2.058 178.115 176.000 0.096 0.000 0.970 209 Q CA 1.253 57.230 55.803 0.291 0.000 0.876 209 Q CB 0.167 29.057 28.738 0.253 0.000 0.935 209 Q HN 0.365 nan 8.270 nan 0.000 0.455 210 Q N 0.345 120.174 119.800 0.048 0.000 2.302 210 Q HA 0.014 4.355 4.340 0.001 0.000 0.202 210 Q C 1.243 177.207 176.000 -0.059 0.000 0.936 210 Q CA 1.166 56.967 55.803 -0.002 0.000 0.886 210 Q CB 0.349 29.086 28.738 -0.001 0.000 0.986 210 Q HN 0.211 nan 8.270 nan 0.000 0.487 211 K N -1.297 119.047 120.400 -0.094 0.000 2.228 211 K HA -0.020 4.300 4.320 0.001 0.000 0.202 211 K C -0.178 176.122 176.600 -0.500 0.000 1.051 211 K CA 0.655 56.765 56.287 -0.296 0.000 0.960 211 K CB 0.377 32.686 32.500 -0.318 0.000 0.743 211 K HN 0.110 nan 8.250 nan 0.000 0.458 212 Y N 0.254 120.504 120.300 -0.083 0.000 2.470 212 Y HA 0.177 4.728 4.550 0.001 0.000 0.352 212 Y C -1.998 173.891 175.900 -0.018 0.000 0.967 212 Y CA -2.066 55.993 58.100 -0.068 0.000 1.121 212 Y CB 1.022 39.335 38.460 -0.246 0.000 1.149 212 Y HN 0.013 nan 8.280 nan 0.000 0.641 213 P HA -0.106 nan 4.420 nan 0.000 0.223 213 P C 0.389 177.749 177.300 0.100 0.000 1.151 213 P CA 1.446 64.582 63.100 0.061 0.000 0.787 213 P CB 0.623 32.329 31.700 0.010 0.000 0.788 214 D N -0.732 119.755 120.400 0.144 0.000 2.354 214 D HA 0.022 4.662 4.640 0.001 0.000 0.209 214 D C 1.017 177.512 176.300 0.325 0.000 1.015 214 D CA 0.539 54.638 54.000 0.166 0.000 0.867 214 D CB -0.176 40.691 40.800 0.112 0.000 0.933 214 D HN 0.280 nan 8.370 nan 0.000 0.520 215 N N -0.940 117.994 118.700 0.389 0.000 2.210 215 N HA 0.099 4.840 4.740 0.001 0.000 0.203 215 N C -0.632 175.163 175.510 0.476 0.000 1.175 215 N CA -0.161 53.208 53.050 0.531 0.000 0.894 215 N CB 1.119 39.977 38.487 0.618 0.000 1.041 215 N HN -0.065 nan 8.380 nan 0.000 0.506 216 F N 1.261 121.235 119.950 0.040 0.000 2.573 216 F HA 0.481 5.009 4.527 0.001 0.000 0.316 216 F C -1.148 174.575 175.800 -0.129 0.000 1.148 216 F CA -1.114 56.785 58.000 -0.168 0.000 0.940 216 F CB 1.292 40.042 39.000 -0.416 0.000 1.214 216 F HN -0.319 nan 8.300 nan 0.000 0.448 217 R N 5.934 125.933 120.500 -0.835 0.000 2.562 217 R HA 0.778 5.119 4.340 0.001 0.000 0.298 217 R C -2.245 173.411 176.300 -1.074 0.000 0.961 217 R CA -0.928 54.662 56.100 -0.850 0.000 0.881 217 R CB 1.783 31.602 30.300 -0.802 0.000 1.159 217 R HN 0.741 nan 8.270 nan 0.000 0.450 218 L N 2.788 123.537 121.223 -0.790 0.000 2.356 218 L HA 0.526 4.867 4.340 0.001 0.000 0.277 218 L C -1.466 175.200 176.870 -0.340 0.000 0.996 218 L CA 0.118 54.624 54.840 -0.556 0.000 0.822 218 L CB 2.385 44.143 42.059 -0.501 0.000 1.256 218 L HN 0.653 nan 8.230 nan 0.000 0.413 219 T N 4.444 118.923 114.554 -0.126 0.000 2.879 219 T HA 0.544 4.895 4.350 0.001 0.000 0.290 219 T C -1.142 173.576 174.700 0.031 0.000 0.993 219 T CA -0.206 61.886 62.100 -0.014 0.000 0.975 219 T CB 0.672 69.703 68.868 0.272 0.000 0.981 219 T HN 0.261 nan 8.240 nan 0.000 0.439 220 Y N 1.067 121.469 120.300 0.170 0.000 2.419 220 Y HA 0.670 5.221 4.550 0.001 0.000 0.328 220 Y C 0.352 176.306 175.900 0.091 0.000 1.162 220 Y CA -1.577 56.603 58.100 0.135 0.000 1.174 220 Y CB 1.298 39.809 38.460 0.085 0.000 1.228 220 Y HN 0.745 nan 8.280 nan 0.000 0.473 221 A N 3.756 126.711 122.820 0.225 0.000 2.409 221 A HA 0.694 5.015 4.320 0.001 0.000 0.300 221 A C -1.073 176.507 177.584 -0.006 0.000 1.273 221 A CA -0.512 51.584 52.037 0.099 0.000 0.774 221 A CB -0.455 18.605 19.000 0.101 0.000 1.144 221 A HN 0.725 nan 8.150 nan 0.000 0.472 222 I N 3.041 123.584 120.570 -0.045 0.000 2.371 222 I HA 0.144 4.315 4.170 0.001 0.000 0.282 222 I C 1.414 177.439 176.117 -0.153 0.000 1.031 222 I CA -0.330 60.903 61.300 -0.113 0.000 1.180 222 I CB 1.747 39.683 38.000 -0.107 0.000 1.336 222 I HN 0.703 nan 8.210 nan 0.000 0.467 223 S N 4.874 120.441 115.700 -0.221 0.000 2.428 223 S HA -0.017 4.454 4.470 0.001 0.000 0.230 223 S C 1.703 176.179 174.600 -0.207 0.000 1.014 223 S CA 0.456 58.450 58.200 -0.345 0.000 0.957 223 S CB -0.030 62.832 63.200 -0.563 0.000 0.784 223 S HN 0.557 nan 8.310 nan 0.000 0.499 224 R N 1.023 121.445 120.500 -0.130 0.000 2.300 224 R HA 0.306 4.647 4.340 0.001 0.000 0.199 224 R C 0.849 177.107 176.300 -0.070 0.000 0.920 224 R CA 0.455 56.505 56.100 -0.083 0.000 1.046 224 R CB -0.238 30.026 30.300 -0.059 0.000 0.984 224 R HN 0.651 nan 8.270 nan 0.000 0.493 225 E N -0.428 119.725 120.200 -0.078 0.000 2.541 225 E HA 0.120 4.471 4.350 0.001 0.000 0.219 225 E C -0.214 176.357 176.600 -0.047 0.000 0.922 225 E CA 0.065 56.432 56.400 -0.056 0.000 1.095 225 E CB 0.922 30.590 29.700 -0.053 0.000 1.112 225 E HN 0.136 nan 8.360 nan 0.000 0.516 226 Q N 0.676 120.437 119.800 -0.065 0.000 2.372 226 Q HA 0.374 4.715 4.340 0.001 0.000 0.273 226 Q C -0.963 174.996 176.000 -0.069 0.000 1.078 226 Q CA -0.873 54.901 55.803 -0.049 0.000 0.806 226 Q CB 2.147 30.866 28.738 -0.031 0.000 1.332 226 Q HN -0.222 nan 8.270 nan 0.000 0.435 227 K N 1.887 122.261 120.400 -0.042 0.000 2.164 227 K HA 0.329 4.650 4.320 0.001 0.000 0.258 227 K C -0.306 176.279 176.600 -0.024 0.000 0.951 227 K CA -0.718 55.545 56.287 -0.040 0.000 0.844 227 K CB 1.215 33.702 32.500 -0.022 0.000 1.099 227 K HN 0.697 nan 8.250 nan 0.000 0.435 228 N N 1.257 119.944 118.700 -0.021 0.000 2.327 228 N HA 0.167 4.908 4.740 0.001 0.000 0.257 228 N C -2.053 173.459 175.510 0.004 0.000 1.281 228 N CA -1.215 51.835 53.050 0.000 0.000 0.942 228 N CB -0.339 38.158 38.487 0.018 0.000 1.199 228 N HN 0.116 nan 8.380 nan 0.000 0.532 229 P HA -0.038 nan 4.420 nan 0.000 0.225 229 P C 0.467 177.771 177.300 0.006 0.000 1.148 229 P CA 1.215 64.317 63.100 0.003 0.000 0.779 229 P CB 0.170 31.870 31.700 -0.000 0.000 0.780 230 Q N -1.753 118.053 119.800 0.011 0.000 2.403 230 Q HA 0.269 4.610 4.340 0.001 0.000 0.203 230 Q C 1.462 177.469 176.000 0.012 0.000 0.932 230 Q CA 0.849 56.660 55.803 0.012 0.000 0.945 230 Q CB -0.480 28.269 28.738 0.019 0.000 1.045 230 Q HN 0.196 nan 8.270 nan 0.000 0.511 231 G N -1.057 107.748 108.800 0.009 0.000 2.175 231 G HA2 -0.222 3.739 3.960 0.001 0.000 0.244 231 G HA3 -0.222 3.739 3.960 0.001 0.000 0.244 231 G C 0.468 175.373 174.900 0.008 0.000 0.982 231 G CA -0.282 44.821 45.100 0.006 0.000 0.641 231 G HN 0.591 nan 8.290 nan 0.000 0.527 232 G N -0.554 108.257 108.800 0.017 0.000 2.563 232 G HA2 0.574 4.535 3.960 0.001 0.000 0.283 232 G HA3 0.574 4.535 3.960 0.001 0.000 0.283 232 G C 0.240 175.132 174.900 -0.013 0.000 1.309 232 G CA -0.663 44.453 45.100 0.027 0.000 1.022 232 G HN 0.501 nan 8.290 nan 0.000 0.501 233 R N -0.889 119.589 120.500 -0.038 0.000 2.490 233 R HA 0.203 4.543 4.340 0.001 0.000 0.280 233 R C 0.074 176.159 176.300 -0.359 0.000 1.077 233 R CA -0.557 55.413 56.100 -0.216 0.000 1.065 233 R CB 0.789 30.901 30.300 -0.313 0.000 1.003 233 R HN 0.391 nan 8.270 nan 0.000 0.470 234 M N 3.521 122.916 119.600 -0.341 0.000 2.292 234 M HA 0.111 4.592 4.480 0.001 0.000 0.342 234 M C -1.511 174.522 176.300 -0.445 0.000 1.538 234 M CA 0.559 55.706 55.300 -0.255 0.000 1.163 234 M CB -0.017 32.509 32.600 -0.123 0.000 1.823 234 M HN 0.357 nan 8.290 nan 0.000 0.462 235 Y N 3.322 123.638 120.300 0.026 0.000 2.631 235 Y HA 0.394 4.944 4.550 0.001 0.000 0.328 235 Y C 1.106 177.032 175.900 0.042 0.000 1.118 235 Y CA -0.761 57.355 58.100 0.026 0.000 1.206 235 Y CB 0.673 39.144 38.460 0.017 0.000 1.337 235 Y HN 0.667 nan 8.280 nan 0.000 0.515 236 I N 0.923 121.638 120.570 0.242 0.000 2.394 236 I HA -0.268 3.903 4.170 0.001 0.000 0.251 236 I C 2.151 178.342 176.117 0.123 0.000 1.136 236 I CA 1.355 62.751 61.300 0.159 0.000 1.425 236 I CB -0.155 37.934 38.000 0.147 0.000 1.079 236 I HN 0.773 nan 8.210 nan 0.000 0.425 237 Q N -0.100 119.775 119.800 0.125 0.000 2.224 237 Q HA -0.227 4.114 4.340 0.001 0.000 0.203 237 Q C 1.144 177.191 176.000 0.078 0.000 0.970 237 Q CA 1.452 57.305 55.803 0.083 0.000 0.865 237 Q CB -0.552 28.225 28.738 0.066 0.000 0.922 237 Q HN 0.535 nan 8.270 nan 0.000 0.445 238 D N 0.879 121.342 120.400 0.106 0.000 2.149 238 D HA -0.073 4.568 4.640 0.001 0.000 0.201 238 D C 1.999 178.342 176.300 0.070 0.000 0.972 238 D CA 0.646 54.693 54.000 0.078 0.000 0.835 238 D CB 0.021 40.870 40.800 0.081 0.000 0.966 238 D HN 0.171 nan 8.370 nan 0.000 0.476 239 R N 0.729 121.291 120.500 0.103 0.000 2.115 239 R HA -0.020 4.320 4.340 0.001 0.000 0.230 239 R C 2.377 178.779 176.300 0.169 0.000 1.111 239 R CA 0.255 56.450 56.100 0.158 0.000 0.976 239 R CB -0.820 29.589 30.300 0.183 0.000 0.870 239 R HN 0.152 nan 8.270 nan 0.000 0.445 240 V N 0.998 120.962 119.914 0.083 0.000 2.379 240 V HA -0.151 3.970 4.120 0.001 0.000 0.245 240 V C 2.463 178.571 176.094 0.023 0.000 1.044 240 V CA 1.700 64.019 62.300 0.031 0.000 1.036 240 V CB -0.723 31.101 31.823 0.001 0.000 0.664 240 V HN 0.276 nan 8.190 nan 0.000 0.453 241 A N -0.583 122.244 122.820 0.012 0.000 1.972 241 A HA -0.257 4.064 4.320 0.001 0.000 0.219 241 A C 2.261 179.827 177.584 -0.030 0.000 1.169 241 A CA 1.895 53.924 52.037 -0.014 0.000 0.635 241 A CB -0.447 18.547 19.000 -0.009 0.000 0.810 241 A HN 0.616 nan 8.150 nan 0.000 0.446 242 E N -1.038 119.133 120.200 -0.049 0.000 2.150 242 E HA -0.187 4.164 4.350 0.001 0.000 0.193 242 E C 0.552 176.967 176.600 -0.308 0.000 0.985 242 E CA 1.036 57.324 56.400 -0.186 0.000 0.814 242 E CB -0.040 29.515 29.700 -0.242 0.000 0.752 242 E HN 0.847 nan 8.360 nan 0.000 0.466 243 H N -1.530 117.589 119.070 0.082 0.000 2.475 243 H HA 0.350 4.906 4.556 0.001 0.000 0.276 243 H C 0.978 176.354 175.328 0.080 0.000 1.126 243 H CA 0.251 56.381 56.048 0.137 0.000 1.023 243 H CB 1.052 30.959 29.762 0.242 0.000 1.669 243 H HN 0.172 nan 8.280 nan 0.000 0.573 244 A N 0.472 123.347 122.820 0.091 0.000 1.933 244 A HA -0.201 4.120 4.320 0.001 0.000 0.218 244 A C 1.740 179.390 177.584 0.110 0.000 1.175 244 A CA 1.932 53.996 52.037 0.044 0.000 0.628 244 A CB -0.085 18.896 19.000 -0.032 0.000 0.814 244 A HN 0.307 nan 8.150 nan 0.000 0.444 245 D N -0.254 120.222 120.400 0.128 0.000 2.097 245 D HA -0.167 4.473 4.640 0.001 0.000 0.197 245 D C 2.381 178.818 176.300 0.227 0.000 0.984 245 D CA 1.752 55.861 54.000 0.182 0.000 0.826 245 D CB -0.437 40.441 40.800 0.130 0.000 0.973 245 D HN 0.848 nan 8.370 nan 0.000 0.460 246 Q N 0.154 120.093 119.800 0.232 0.000 2.245 246 Q HA -0.006 4.335 4.340 0.001 0.000 0.201 246 Q C 2.318 178.486 176.000 0.281 0.000 0.955 246 Q CA 0.552 56.508 55.803 0.255 0.000 0.870 246 Q CB -0.347 28.584 28.738 0.322 0.000 0.945 246 Q HN 0.272 nan 8.270 nan 0.000 0.461 247 L N 0.056 121.427 121.223 0.248 0.000 2.056 247 L HA -0.085 4.256 4.340 0.001 0.000 0.207 247 L C 2.468 179.451 176.870 0.189 0.000 1.078 247 L CA 1.329 56.266 54.840 0.162 0.000 0.749 247 L CB -0.604 41.468 42.059 0.022 0.000 0.901 247 L HN 0.478 nan 8.230 nan 0.000 0.433 248 W N 1.195 122.496 121.300 0.003 0.000 2.381 248 W HA -0.215 4.446 4.660 0.002 0.000 0.301 248 W C 2.194 178.728 176.519 0.026 0.000 1.205 248 W CA 1.223 58.546 57.345 -0.036 0.000 1.285 248 W CB -0.060 29.344 29.460 -0.094 0.000 1.133 248 W HN 0.253 nan 8.180 nan 0.000 0.521 249 Q N 0.733 120.424 119.800 -0.182 0.000 2.030 249 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 249 Q C 2.477 178.366 176.000 -0.184 0.000 0.986 249 Q CA 2.319 57.962 55.803 -0.268 0.000 0.843 249 Q CB -0.727 27.978 28.738 -0.054 0.000 0.904 249 Q HN 0.347 nan 8.270 nan 0.000 0.420 250 L N 0.300 121.523 121.223 -0.001 0.000 2.079 250 L HA -0.218 4.122 4.340 0.001 0.000 0.210 250 L C 2.272 179.180 176.870 0.062 0.000 1.081 250 L CA 0.958 55.850 54.840 0.088 0.000 0.752 250 L CB -0.404 41.802 42.059 0.245 0.000 0.896 250 L HN 0.298 nan 8.230 nan 0.000 0.433 251 I N -0.442 120.142 120.570 0.024 0.000 2.493 251 I HA -0.254 3.917 4.170 0.001 0.000 0.254 251 I C 2.344 178.446 176.117 -0.025 0.000 1.160 251 I CA 1.125 62.481 61.300 0.093 0.000 1.445 251 I CB -0.200 37.954 38.000 0.257 0.000 1.086 251 I HN 0.208 nan 8.210 nan 0.000 0.433 252 K N 0.357 120.574 120.400 -0.306 0.000 2.288 252 K HA -0.086 4.235 4.320 0.001 0.000 0.201 252 K C 0.939 177.507 176.600 -0.053 0.000 1.048 252 K CA 0.160 56.288 56.287 -0.265 0.000 0.956 252 K CB -0.200 32.008 32.500 -0.486 0.000 0.746 252 K HN 0.224 nan 8.250 nan 0.000 0.461 253 N N 2.224 120.910 118.700 -0.022 0.000 2.483 253 N HA -0.089 4.651 4.740 0.001 0.000 0.264 253 N C 0.858 176.404 175.510 0.061 0.000 1.197 253 N CA 0.327 53.395 53.050 0.030 0.000 0.927 253 N CB 1.086 39.608 38.487 0.057 0.000 1.065 253 N HN 0.210 nan 8.380 nan 0.000 0.461 254 Q N 2.779 122.611 119.800 0.054 0.000 2.291 254 Q HA -0.107 4.234 4.340 0.001 0.000 0.206 254 Q C 0.461 176.505 176.000 0.074 0.000 0.976 254 Q CA 1.290 57.123 55.803 0.051 0.000 0.875 254 Q CB 0.018 28.781 28.738 0.042 0.000 0.927 254 Q HN 0.502 nan 8.270 nan 0.000 0.450 255 K N 0.596 121.062 120.400 0.110 0.000 2.374 255 K HA 0.148 4.469 4.320 0.001 0.000 0.196 255 K C -0.300 176.460 176.600 0.267 0.000 1.023 255 K CA 0.059 56.453 56.287 0.179 0.000 1.103 255 K CB 0.795 33.386 32.500 0.152 0.000 0.848 255 K HN 0.079 nan 8.250 nan 0.000 0.528 256 T N 1.229 115.903 114.554 0.200 0.000 2.780 256 T HA 0.183 4.533 4.350 0.001 0.000 0.294 256 T C -0.686 174.123 174.700 0.181 0.000 0.949 256 T CA -0.212 62.036 62.100 0.247 0.000 1.074 256 T CB 0.513 69.507 68.868 0.210 0.000 0.910 256 T HN 0.098 nan 8.240 nan 0.000 0.501 257 H N 1.046 120.233 119.070 0.196 0.000 2.492 257 H HA 0.537 5.093 4.556 0.001 0.000 0.345 257 H C 0.048 175.418 175.328 0.070 0.000 1.136 257 H CA -0.304 55.829 56.048 0.142 0.000 1.202 257 H CB 1.340 31.195 29.762 0.155 0.000 1.524 257 H HN 0.452 nan 8.280 nan 0.000 0.506 258 T N 3.224 117.778 114.554 0.000 0.000 2.807 258 T HA 0.369 4.720 4.350 0.001 0.000 0.279 258 T C -1.035 173.387 174.700 -0.462 0.000 0.993 258 T CA -0.653 61.352 62.100 -0.158 0.000 0.970 258 T CB 0.335 69.053 68.868 -0.251 0.000 0.950 258 T HN 0.336 nan 8.240 nan 0.000 0.441 259 Y N 2.096 122.334 120.300 -0.103 0.000 2.393 259 Y HA 0.663 5.213 4.550 0.001 0.000 0.341 259 Y C 0.092 175.921 175.900 -0.119 0.000 0.988 259 Y CA -1.209 56.846 58.100 -0.076 0.000 1.078 259 Y CB 1.276 39.752 38.460 0.026 0.000 1.203 259 Y HN 0.464 nan 8.280 nan 0.000 0.453 260 I N 3.387 123.949 120.570 -0.014 0.000 2.447 260 I HA 0.485 4.656 4.170 0.001 0.000 0.287 260 I C -1.105 175.045 176.117 0.054 0.000 1.023 260 I CA -0.558 60.733 61.300 -0.015 0.000 1.083 260 I CB 1.650 39.595 38.000 -0.092 0.000 1.245 260 I HN 0.578 nan 8.210 nan 0.000 0.434 261 C N 4.752 124.088 119.300 0.061 0.000 2.880 261 C HA 0.967 5.428 4.460 0.001 0.000 0.320 261 C C 0.144 175.137 174.990 0.005 0.000 1.176 261 C CA 0.421 59.475 59.018 0.060 0.000 1.390 261 C CB 0.794 28.601 27.740 0.110 0.000 1.846 261 C HN 1.114 nan 8.230 nan 0.000 0.478 262 G N 3.505 112.216 108.800 -0.148 0.000 2.356 262 G HA2 0.233 4.194 3.960 0.001 0.000 0.266 262 G HA3 0.233 4.194 3.960 0.001 0.000 0.266 262 G C -1.820 172.718 174.900 -0.602 0.000 1.312 262 G CA -0.793 44.151 45.100 -0.261 0.000 0.922 262 G HN 0.857 nan 8.290 nan 0.000 0.480 263 L N 1.091 122.082 121.223 -0.388 0.000 2.371 263 L HA 0.401 4.742 4.340 0.001 0.000 0.272 263 L C 1.086 177.828 176.870 -0.213 0.000 1.124 263 L CA -0.414 54.212 54.840 -0.357 0.000 0.816 263 L CB 1.176 43.133 42.059 -0.170 0.000 1.129 263 L HN 0.698 nan 8.230 nan 0.000 0.448 264 E N 1.140 121.238 120.200 -0.169 0.000 2.467 264 E HA 0.095 4.446 4.350 0.001 0.000 0.264 264 E C 0.892 177.455 176.600 -0.062 0.000 1.020 264 E CA 1.091 57.440 56.400 -0.085 0.000 0.945 264 E CB 0.374 30.047 29.700 -0.045 0.000 0.942 264 E HN 0.813 nan 8.360 nan 0.000 0.449 265 G N 2.906 111.685 108.800 -0.034 0.000 2.176 265 G HA2 -0.273 3.688 3.960 0.001 0.000 0.232 265 G HA3 -0.273 3.688 3.960 0.001 0.000 0.232 265 G C 0.660 175.544 174.900 -0.027 0.000 0.986 265 G CA 0.579 45.661 45.100 -0.031 0.000 0.643 265 G HN 0.604 nan 8.290 nan 0.000 0.522 266 M N -1.124 118.466 119.600 -0.016 0.000 2.510 266 M HA 0.457 4.937 4.480 0.001 0.000 0.256 266 M C 1.662 177.990 176.300 0.045 0.000 1.132 266 M CA 1.520 56.823 55.300 0.004 0.000 1.105 266 M CB -0.301 32.303 32.600 0.005 0.000 1.375 266 M HN 0.109 nan 8.290 nan 0.000 0.477 267 E N 1.718 121.957 120.200 0.065 0.000 2.204 267 E HA -0.152 4.199 4.350 0.001 0.000 0.194 267 E C 1.939 178.621 176.600 0.136 0.000 0.989 267 E CA 1.314 57.791 56.400 0.129 0.000 0.824 267 E CB -0.115 29.672 29.700 0.145 0.000 0.756 267 E HN 0.703 nan 8.360 nan 0.000 0.477 268 E N 0.382 120.632 120.200 0.083 0.000 2.112 268 E HA -0.074 4.277 4.350 0.001 0.000 0.190 268 E C 2.063 178.697 176.600 0.058 0.000 0.979 268 E CA 0.939 57.382 56.400 0.072 0.000 0.814 268 E CB -0.070 29.654 29.700 0.040 0.000 0.762 268 E HN 0.284 nan 8.360 nan 0.000 0.460 269 G N 0.736 109.561 108.800 0.042 0.000 2.511 269 G HA2 -0.125 3.836 3.960 0.001 0.000 0.217 269 G HA3 -0.125 3.836 3.960 0.001 0.000 0.217 269 G C 1.477 176.396 174.900 0.032 0.000 1.133 269 G CA 0.188 45.306 45.100 0.029 0.000 0.792 269 G HN 0.198 nan 8.290 nan 0.000 0.539 270 I N 0.592 121.199 120.570 0.062 0.000 2.333 270 I HA -0.028 4.143 4.170 0.001 0.000 0.246 270 I C 2.097 178.233 176.117 0.031 0.000 1.106 270 I CA 0.742 62.080 61.300 0.064 0.000 1.411 270 I CB 0.050 38.128 38.000 0.131 0.000 1.082 270 I HN -0.033 nan 8.210 nan 0.000 0.420 271 D N 1.043 121.513 120.400 0.117 0.000 2.117 271 D HA -0.139 4.501 4.640 0.001 0.000 0.197 271 D C 2.258 178.542 176.300 -0.027 0.000 0.987 271 D CA 1.482 55.562 54.000 0.133 0.000 0.829 271 D CB -0.192 40.792 40.800 0.308 0.000 0.961 271 D HN 0.313 nan 8.370 nan 0.000 0.460 272 A N 0.752 123.571 122.820 -0.003 0.000 1.933 272 A HA -0.025 4.296 4.320 0.001 0.000 0.218 272 A C 2.259 179.785 177.584 -0.097 0.000 1.175 272 A CA 2.044 54.062 52.037 -0.032 0.000 0.628 272 A CB -0.608 18.387 19.000 -0.009 0.000 0.814 272 A HN 0.233 nan 8.150 nan 0.000 0.444 273 A N -0.511 122.241 122.820 -0.114 0.000 1.929 273 A HA 0.090 4.410 4.320 0.001 0.000 0.216 273 A C 2.056 179.490 177.584 -0.249 0.000 1.176 273 A CA 1.313 53.268 52.037 -0.137 0.000 0.628 273 A CB -0.428 18.518 19.000 -0.090 0.000 0.816 273 A HN 0.454 nan 8.150 nan 0.000 0.444 274 L N -1.075 119.890 121.223 -0.430 0.000 2.341 274 L HA -0.009 4.331 4.340 0.001 0.000 0.214 274 L C 2.644 179.052 176.870 -0.769 0.000 1.115 274 L CA 0.638 55.028 54.840 -0.749 0.000 0.820 274 L CB -0.195 41.046 42.059 -1.365 0.000 0.944 274 L HN 0.297 nan 8.230 nan 0.000 0.452 275 S N 0.210 115.621 115.700 -0.481 0.000 2.356 275 S HA -0.155 4.316 4.470 0.001 0.000 0.223 275 S C 2.182 176.642 174.600 -0.234 0.000 1.032 275 S CA 1.408 59.489 58.200 -0.198 0.000 1.005 275 S CB -0.081 63.097 63.200 -0.036 0.000 0.867 275 S HN 0.494 nan 8.310 nan 0.000 0.449 276 A N 0.878 123.571 122.820 -0.212 0.000 1.969 276 A HA 0.211 4.532 4.320 0.001 0.000 0.218 276 A C 2.221 179.672 177.584 -0.222 0.000 1.169 276 A CA 1.601 53.534 52.037 -0.173 0.000 0.635 276 A CB -0.763 18.165 19.000 -0.120 0.000 0.810 276 A HN 0.522 nan 8.150 nan 0.000 0.445 277 A N -0.225 122.407 122.820 -0.313 0.000 1.898 277 A HA 0.312 4.633 4.320 0.001 0.000 0.214 277 A C 2.464 179.651 177.584 -0.661 0.000 1.183 277 A CA 1.597 53.426 52.037 -0.348 0.000 0.622 277 A CB -0.917 17.928 19.000 -0.258 0.000 0.824 277 A HN 0.946 nan 8.150 nan 0.000 0.444 278 A N -0.018 122.180 122.820 -1.036 0.000 1.930 278 A HA 0.202 4.523 4.320 0.001 0.000 0.217 278 A C 2.429 179.691 177.584 -0.538 0.000 1.175 278 A CA 1.847 53.093 52.037 -1.318 0.000 0.627 278 A CB -0.894 17.332 19.000 -1.290 0.000 0.815 278 A HN 1.017 nan 8.150 nan 0.000 0.443 279 A N 0.122 122.737 122.820 -0.342 0.000 1.972 279 A HA -0.160 4.160 4.320 0.001 0.000 0.219 279 A C 1.980 179.492 177.584 -0.120 0.000 1.169 279 A CA 1.687 53.619 52.037 -0.175 0.000 0.635 279 A CB -0.441 18.482 19.000 -0.128 0.000 0.810 279 A HN 0.560 nan 8.150 nan 0.000 0.446 280 K N -0.237 120.084 120.400 -0.130 0.000 2.360 280 K HA -0.117 4.204 4.320 0.001 0.000 0.201 280 K C 0.522 177.115 176.600 -0.012 0.000 1.046 280 K CA 1.340 57.592 56.287 -0.058 0.000 0.945 280 K CB -0.050 32.424 32.500 -0.042 0.000 0.750 280 K HN 0.631 nan 8.250 nan 0.000 0.464 281 E N -0.640 119.553 120.200 -0.011 0.000 2.734 281 E HA 0.115 4.466 4.350 0.001 0.000 0.211 281 E C 0.254 176.881 176.600 0.045 0.000 0.991 281 E CA -0.019 56.416 56.400 0.059 0.000 1.065 281 E CB 1.201 31.005 29.700 0.173 0.000 1.047 281 E HN 0.347 nan 8.360 nan 0.000 0.470 282 G N 1.234 110.036 108.800 0.003 0.000 2.153 282 G HA2 -0.282 3.679 3.960 0.001 0.000 0.252 282 G HA3 -0.282 3.679 3.960 0.001 0.000 0.252 282 G C 0.291 175.200 174.900 0.015 0.000 0.994 282 G CA 0.336 45.441 45.100 0.009 0.000 0.698 282 G HN 0.196 nan 8.290 nan 0.000 0.521 283 V N 0.831 120.740 119.914 -0.009 0.000 2.472 283 V HA 0.576 4.697 4.120 0.001 0.000 0.290 283 V C 0.753 176.819 176.094 -0.045 0.000 1.037 283 V CA -0.130 62.173 62.300 0.005 0.000 0.908 283 V CB 1.796 33.630 31.823 0.018 0.000 0.985 283 V HN 0.261 nan 8.190 nan 0.000 0.454 284 T N 5.144 119.701 114.554 0.004 0.000 2.723 284 T HA 0.057 4.408 4.350 0.001 0.000 0.297 284 T C 0.733 175.441 174.700 0.014 0.000 0.925 284 T CA -0.117 61.980 62.100 -0.004 0.000 1.030 284 T CB 0.374 69.235 68.868 -0.013 0.000 0.905 284 T HN 0.894 nan 8.240 nan 0.000 0.502 285 W N 3.895 125.094 121.300 -0.168 0.000 2.335 285 W HA -0.243 4.417 4.660 0.001 0.000 0.311 285 W C 2.005 178.466 176.519 -0.096 0.000 1.213 285 W CA 1.759 58.999 57.345 -0.175 0.000 1.274 285 W CB -0.352 28.962 29.460 -0.244 0.000 1.148 285 W HN 0.758 nan 8.180 nan 0.000 0.498 286 S N 0.045 115.529 115.700 -0.360 0.000 2.419 286 S HA -0.204 4.267 4.470 0.001 0.000 0.233 286 S C 1.256 175.630 174.600 -0.377 0.000 1.016 286 S CA 1.672 59.609 58.200 -0.437 0.000 0.974 286 S CB -0.560 62.528 63.200 -0.185 0.000 0.786 286 S HN 0.174 nan 8.310 nan 0.000 0.492 287 D N 0.150 120.403 120.400 -0.244 0.000 2.162 287 D HA 0.049 4.690 4.640 0.001 0.000 0.205 287 D C 1.574 177.750 176.300 -0.208 0.000 0.964 287 D CA 0.827 54.719 54.000 -0.180 0.000 0.847 287 D CB -0.534 40.215 40.800 -0.085 0.000 0.988 287 D HN 0.518 nan 8.370 nan 0.000 0.480 288 Y N 1.660 121.771 120.300 -0.315 0.000 2.224 288 Y HA -0.216 4.335 4.550 0.001 0.000 0.289 288 Y C 2.456 178.055 175.900 -0.502 0.000 1.146 288 Y CA 1.829 59.763 58.100 -0.277 0.000 1.182 288 Y CB 0.060 38.471 38.460 -0.082 0.000 0.983 288 Y HN -0.056 nan 8.280 nan 0.000 0.524 289 Q N 0.285 119.618 119.800 -0.779 0.000 2.119 289 Q HA -0.203 4.138 4.340 0.001 0.000 0.201 289 Q C 2.098 177.697 176.000 -0.668 0.000 0.972 289 Q CA 1.530 56.683 55.803 -1.083 0.000 0.847 289 Q CB -0.093 27.653 28.738 -1.653 0.000 0.903 289 Q HN 0.415 nan 8.270 nan 0.000 0.433 290 K N 0.326 120.431 120.400 -0.491 0.000 2.063 290 K HA -0.172 4.148 4.320 0.001 0.000 0.208 290 K C 1.714 178.146 176.600 -0.280 0.000 1.048 290 K CA 1.569 57.665 56.287 -0.318 0.000 0.928 290 K CB -0.037 32.320 32.500 -0.239 0.000 0.713 290 K HN 0.336 nan 8.250 nan 0.000 0.442 291 D N 0.990 121.196 120.400 -0.324 0.000 2.117 291 D HA -0.135 4.506 4.640 0.001 0.000 0.197 291 D C 1.992 178.113 176.300 -0.297 0.000 0.987 291 D CA 0.921 54.736 54.000 -0.308 0.000 0.829 291 D CB -0.151 40.415 40.800 -0.390 0.000 0.961 291 D HN 0.149 nan 8.370 nan 0.000 0.460 292 L N 0.565 121.578 121.223 -0.351 0.000 2.083 292 L HA -0.155 4.185 4.340 0.001 0.000 0.209 292 L C 2.485 179.275 176.870 -0.133 0.000 1.083 292 L CA 0.937 55.645 54.840 -0.220 0.000 0.752 292 L CB -0.249 41.716 42.059 -0.156 0.000 0.899 292 L HN -0.075 nan 8.230 nan 0.000 0.433 293 K N 0.474 120.784 120.400 -0.149 0.000 2.026 293 K HA -0.180 4.141 4.320 0.001 0.000 0.208 293 K C 2.157 178.704 176.600 -0.088 0.000 1.048 293 K CA 1.370 57.611 56.287 -0.076 0.000 0.929 293 K CB -0.106 32.343 32.500 -0.084 0.000 0.713 293 K HN 0.079 nan 8.250 nan 0.000 0.439 294 K N 0.520 120.854 120.400 -0.110 0.000 2.097 294 K HA -0.059 4.262 4.320 0.001 0.000 0.206 294 K C 1.802 178.356 176.600 -0.076 0.000 1.049 294 K CA 1.351 57.586 56.287 -0.087 0.000 0.933 294 K CB -0.250 32.190 32.500 -0.100 0.000 0.717 294 K HN 0.168 nan 8.250 nan 0.000 0.442 295 A N -0.546 122.216 122.820 -0.098 0.000 2.167 295 A HA 0.189 4.509 4.320 0.001 0.000 0.214 295 A C 1.338 178.886 177.584 -0.060 0.000 1.151 295 A CA 0.963 52.952 52.037 -0.080 0.000 0.735 295 A CB -0.502 18.433 19.000 -0.108 0.000 0.802 295 A HN 0.381 nan 8.150 nan 0.000 0.467 296 G N -0.927 107.821 108.800 -0.087 0.000 2.160 296 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 296 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 296 G C 0.664 175.442 174.900 -0.203 0.000 1.022 296 G CA 0.449 45.491 45.100 -0.095 0.000 0.741 296 G HN 0.529 nan 8.290 nan 0.000 0.508 297 R N -1.315 119.012 120.500 -0.289 0.000 2.437 297 R HA 0.164 4.505 4.340 0.001 0.000 0.257 297 R C 0.119 176.259 176.300 -0.267 0.000 0.927 297 R CA -0.292 55.562 56.100 -0.411 0.000 1.078 297 R CB 0.605 30.669 30.300 -0.394 0.000 1.161 297 R HN 0.455 nan 8.270 nan 0.000 0.529 298 W N 1.765 122.730 121.300 -0.559 0.000 2.424 298 W HA 0.284 4.944 4.660 0.001 0.000 0.318 298 W C -1.478 174.769 176.519 -0.454 0.000 1.016 298 W CA -0.550 56.585 57.345 -0.350 0.000 1.268 298 W CB 0.873 30.235 29.460 -0.164 0.000 1.297 298 W HN 0.095 nan 8.180 nan 0.000 0.428 299 H N 3.222 122.019 119.070 -0.455 0.000 2.587 299 H HA 0.486 5.043 4.556 0.001 0.000 0.325 299 H C -0.453 174.727 175.328 -0.248 0.000 1.012 299 H CA -0.562 55.319 56.048 -0.279 0.000 1.213 299 H CB 1.910 31.461 29.762 -0.352 0.000 1.431 299 H HN -0.015 nan 8.280 nan 0.000 0.492 300 V N 2.748 122.677 119.914 0.024 0.000 2.588 300 V HA 0.351 4.472 4.120 0.001 0.000 0.304 300 V C -0.256 175.902 176.094 0.107 0.000 1.042 300 V CA -0.781 61.543 62.300 0.041 0.000 0.877 300 V CB 2.012 33.883 31.823 0.080 0.000 0.996 300 V HN 0.850 nan 8.190 nan 0.000 0.425 301 E N 3.030 123.298 120.200 0.114 0.000 2.502 301 E HA 0.506 4.857 4.350 0.001 0.000 0.261 301 E C -0.842 175.839 176.600 0.135 0.000 0.974 301 E CA -0.325 56.163 56.400 0.148 0.000 0.795 301 E CB 1.511 31.320 29.700 0.181 0.000 1.385 301 E HN 0.883 nan 8.360 nan 0.000 0.400 302 T N 0.638 115.249 114.554 0.096 0.000 2.924 302 T HA 0.758 5.109 4.350 0.001 0.000 0.291 302 T C -0.562 174.167 174.700 0.049 0.000 1.045 302 T CA -0.569 61.500 62.100 -0.052 0.000 1.015 302 T CB 1.180 70.011 68.868 -0.061 0.000 1.103 302 T HN 0.414 nan 8.240 nan 0.000 0.496 303 Y N 0.000 120.307 120.300 0.011 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 303 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 303 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758