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 3f55_1_A DATA FIRST_RESID 2 DATA SEQUENCE VGVCYGMQGN NLPPVSEVIA LYKKSNITRM RIYDPNQAVL EALRGSNIEL DATA SEQUENCE ILGVPNSDLQ SLTNPSNAKS WVQKNVRGFW SSVRFRYIAV GNEISPVNRG DATA SEQUENCE TAWLAQFVLP AMRNIHDAIR SAGLQDQIKV STAIDLTLVG NSYPPSAGAF DATA SEQUENCE RDDVRSYLNP IIRFLSSIRS PLLANIYPYF TYAGNPRDIS LPYALFTSPS DATA SEQUENCE VVVWDGQRGY KNLFDATLDA LYSALERASG GSLEVVVSES GWPSAGAFAA DATA SEQUENCE TFDNGRTYLS NLIQHVKRGT PKRPKRAIET YLFAMFDENK KQPEVEKHFG DATA SEQUENCE LFFPNKWQKY NLNFS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.940 176.094 -0.257 0.000 1.182 2 V CA 0.000 62.208 62.300 -0.153 0.000 1.235 2 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 3 G N 1.313 109.818 108.800 -0.490 0.000 2.502 3 G HA2 0.713 4.675 3.960 0.004 0.000 0.305 3 G HA3 0.713 4.675 3.960 0.004 0.000 0.305 3 G C -1.128 173.679 174.900 -0.154 0.000 1.190 3 G CA -0.732 44.086 45.100 -0.469 0.000 0.933 3 G HN 0.828 nan 8.290 nan 0.000 0.503 4 V N -0.388 119.563 119.914 0.061 0.000 2.577 4 V HA 0.212 4.334 4.120 0.004 0.000 0.303 4 V C -0.252 176.000 176.094 0.262 0.000 1.042 4 V CA -0.889 61.465 62.300 0.089 0.000 0.872 4 V CB 1.588 33.289 31.823 -0.203 0.000 0.998 4 V HN 0.926 nan 8.190 nan 0.000 0.423 5 C N 5.307 124.757 119.300 0.249 0.000 2.624 5 C HA 0.143 4.605 4.460 0.004 0.000 0.397 5 C C 0.326 175.440 174.990 0.207 0.000 1.331 5 C CA -0.483 58.664 59.018 0.215 0.000 1.716 5 C CB -1.105 26.805 27.740 0.284 0.000 2.452 5 C HN 0.747 nan 8.230 nan 0.000 0.586 6 Y N 3.818 124.150 120.300 0.052 0.000 2.616 6 Y HA 0.419 4.971 4.550 0.004 0.000 0.350 6 Y C 0.702 176.662 175.900 0.100 0.000 1.119 6 Y CA -0.653 57.499 58.100 0.087 0.000 1.467 6 Y CB -0.146 38.340 38.460 0.042 0.000 1.287 6 Y HN 0.792 nan 8.280 nan 0.000 0.504 7 G N 5.033 114.058 108.800 0.374 0.000 2.420 7 G HA2 0.411 4.373 3.960 0.004 0.000 0.284 7 G HA3 0.411 4.373 3.960 0.004 0.000 0.284 7 G C 0.155 175.200 174.900 0.242 0.000 1.177 7 G CA -0.665 44.581 45.100 0.243 0.000 0.841 7 G HN 0.720 nan 8.290 nan 0.000 0.527 8 M N 0.635 120.304 119.600 0.115 0.000 2.416 8 M HA 0.159 4.641 4.480 0.004 0.000 0.337 8 M C 0.612 176.960 176.300 0.080 0.000 1.074 8 M CA 0.114 55.459 55.300 0.076 0.000 0.968 8 M CB 0.954 33.511 32.600 -0.073 0.000 1.472 8 M HN 0.457 nan 8.290 nan 0.000 0.539 9 Q N 1.596 121.452 119.800 0.093 0.000 3.150 9 Q HA 0.374 4.716 4.340 0.004 0.000 0.297 9 Q C 0.135 176.182 176.000 0.078 0.000 1.382 9 Q CA -0.421 55.426 55.803 0.074 0.000 1.059 9 Q CB 0.529 29.307 28.738 0.067 0.000 1.559 9 Q HN 0.374 nan 8.270 nan 0.000 0.548 10 G N 0.841 109.685 108.800 0.072 0.000 2.612 10 G HA2 0.283 4.246 3.960 0.004 0.000 0.298 10 G HA3 0.283 4.246 3.960 0.004 0.000 0.298 10 G C -0.163 174.761 174.900 0.041 0.000 1.336 10 G CA -0.839 44.298 45.100 0.063 0.000 0.953 10 G HN 0.445 nan 8.290 nan 0.000 0.482 11 N N -0.658 118.063 118.700 0.035 0.000 2.235 11 N HA 0.063 4.806 4.740 0.004 0.000 0.209 11 N C 0.398 175.918 175.510 0.016 0.000 1.122 11 N CA -0.293 52.772 53.050 0.025 0.000 0.845 11 N CB 0.363 38.867 38.487 0.028 0.000 1.004 11 N HN 0.401 nan 8.380 nan 0.000 0.499 12 N N 0.114 118.820 118.700 0.010 0.000 2.390 12 N HA 0.119 4.861 4.740 0.004 0.000 0.259 12 N C -0.906 174.573 175.510 -0.052 0.000 1.395 12 N CA -0.310 52.738 53.050 -0.003 0.000 0.852 12 N CB -0.173 38.327 38.487 0.022 0.000 1.371 12 N HN 0.092 nan 8.380 nan 0.000 0.491 13 L N 0.596 121.767 121.223 -0.086 0.000 2.399 13 L HA 0.528 4.870 4.340 0.004 0.000 0.266 13 L C -1.921 174.814 176.870 -0.225 0.000 1.114 13 L CA -1.808 52.889 54.840 -0.239 0.000 0.804 13 L CB 0.315 42.260 42.059 -0.190 0.000 1.146 13 L HN -0.172 nan 8.230 nan 0.000 0.451 14 P HA 0.139 nan 4.420 nan 0.000 0.268 14 P C -2.432 174.817 177.300 -0.086 0.000 1.204 14 P CA -0.833 62.147 63.100 -0.201 0.000 0.768 14 P CB -0.074 31.477 31.700 -0.247 0.000 0.842 15 P HA -0.125 nan 4.420 nan 0.000 0.264 15 P C 1.084 178.415 177.300 0.052 0.000 1.173 15 P CA 0.314 63.423 63.100 0.015 0.000 0.761 15 P CB 0.308 32.015 31.700 0.012 0.000 0.794 16 V N 2.402 122.373 119.914 0.094 0.000 2.428 16 V HA -0.326 3.796 4.120 0.004 0.000 0.255 16 V C 2.130 178.282 176.094 0.096 0.000 1.080 16 V CA 2.703 65.098 62.300 0.158 0.000 1.083 16 V CB -1.412 30.485 31.823 0.123 0.000 0.665 16 V HN 0.732 nan 8.190 nan 0.000 0.461 17 S N -0.388 115.342 115.700 0.050 0.000 2.395 17 S HA -0.125 4.348 4.470 0.004 0.000 0.225 17 S C 1.762 176.373 174.600 0.018 0.000 1.027 17 S CA 1.016 59.232 58.200 0.026 0.000 0.965 17 S CB -0.370 62.841 63.200 0.019 0.000 0.812 17 S HN 0.707 nan 8.310 nan 0.000 0.482 18 E N 1.026 121.238 120.200 0.021 0.000 2.204 18 E HA -0.037 4.316 4.350 0.004 0.000 0.194 18 E C 1.922 178.536 176.600 0.023 0.000 0.989 18 E CA 0.996 57.407 56.400 0.018 0.000 0.824 18 E CB -0.296 29.412 29.700 0.014 0.000 0.756 18 E HN 0.379 nan 8.360 nan 0.000 0.477 19 V N 1.519 121.448 119.914 0.026 0.000 2.548 19 V HA -0.200 3.923 4.120 0.004 0.000 0.249 19 V C 2.062 178.167 176.094 0.019 0.000 1.055 19 V CA 1.022 63.336 62.300 0.023 0.000 1.065 19 V CB -0.230 31.541 31.823 -0.086 0.000 0.681 19 V HN 0.297 nan 8.190 nan 0.000 0.462 20 I N 0.410 120.968 120.570 -0.020 0.000 2.500 20 I HA -0.075 4.097 4.170 0.004 0.000 0.252 20 I C 2.607 178.732 176.117 0.012 0.000 1.142 20 I CA 1.462 62.731 61.300 -0.052 0.000 1.451 20 I CB -1.625 36.328 38.000 -0.080 0.000 1.093 20 I HN 0.280 nan 8.210 nan 0.000 0.430 21 A N 1.531 124.356 122.820 0.008 0.000 1.828 21 A HA -0.226 4.096 4.320 0.004 0.000 0.215 21 A C 2.293 179.876 177.584 -0.001 0.000 1.203 21 A CA 1.506 53.547 52.037 0.006 0.000 0.614 21 A CB -1.209 17.796 19.000 0.007 0.000 0.844 21 A HN 0.321 nan 8.150 nan 0.000 0.445 22 L N -1.397 119.810 121.223 -0.027 0.000 2.085 22 L HA -0.259 4.083 4.340 0.004 0.000 0.218 22 L C 2.232 178.998 176.870 -0.173 0.000 1.080 22 L CA 2.151 56.921 54.840 -0.118 0.000 0.776 22 L CB -1.109 40.818 42.059 -0.221 0.000 0.891 22 L HN 0.522 nan 8.230 nan 0.000 0.437 23 Y N -0.001 120.149 120.300 -0.251 0.000 2.036 23 Y HA -0.325 4.227 4.550 0.004 0.000 0.273 23 Y C 2.779 178.583 175.900 -0.160 0.000 1.135 23 Y CA 2.454 60.400 58.100 -0.255 0.000 1.106 23 Y CB -0.451 37.858 38.460 -0.251 0.000 0.976 23 Y HN 0.142 nan 8.280 nan 0.000 0.483 24 K N -0.031 120.417 120.400 0.080 0.000 2.218 24 K HA -0.260 4.063 4.320 0.004 0.000 0.205 24 K C 1.676 178.281 176.600 0.008 0.000 1.046 24 K CA 1.724 58.026 56.287 0.025 0.000 0.933 24 K CB -0.062 32.440 32.500 0.004 0.000 0.728 24 K HN -0.045 nan 8.250 nan 0.000 0.454 25 K N -0.625 119.776 120.400 0.001 0.000 2.358 25 K HA 0.175 4.497 4.320 0.004 0.000 0.197 25 K C 0.890 177.503 176.600 0.021 0.000 1.025 25 K CA 0.335 56.626 56.287 0.007 0.000 1.104 25 K CB 0.555 33.059 32.500 0.007 0.000 0.855 25 K HN -0.077 nan 8.250 nan 0.000 0.531 26 S N 1.074 116.782 115.700 0.014 0.000 2.556 26 S HA 0.104 4.577 4.470 0.004 0.000 0.216 26 S C -0.302 174.390 174.600 0.154 0.000 0.970 26 S CA -0.012 58.254 58.200 0.109 0.000 0.912 26 S CB -0.080 63.174 63.200 0.090 0.000 0.790 26 S HN 0.399 nan 8.310 nan 0.000 0.504 27 N N 0.483 119.215 118.700 0.053 0.000 2.882 27 N HA -0.138 4.604 4.740 0.004 0.000 0.249 27 N C -0.587 174.929 175.510 0.010 0.000 1.079 27 N CA 0.455 53.536 53.050 0.051 0.000 0.800 27 N CB -1.929 36.612 38.487 0.089 0.000 1.124 27 N HN 0.423 nan 8.380 nan 0.000 0.557 28 I N 1.728 122.242 120.570 -0.094 0.000 2.363 28 I HA 0.066 4.238 4.170 0.004 0.000 0.292 28 I C 1.583 177.701 176.117 0.002 0.000 1.075 28 I CA 0.166 61.361 61.300 -0.174 0.000 1.333 28 I CB 0.622 38.354 38.000 -0.447 0.000 1.415 28 I HN 0.109 nan 8.210 nan 0.000 0.502 29 T N 2.501 117.040 114.554 -0.025 0.000 3.086 29 T HA 0.275 4.628 4.350 0.004 0.000 0.250 29 T C 0.668 175.358 174.700 -0.018 0.000 1.074 29 T CA -0.188 61.902 62.100 -0.018 0.000 0.988 29 T CB 0.008 68.857 68.868 -0.031 0.000 0.988 29 T HN 0.470 nan 8.240 nan 0.000 0.530 30 R N 0.444 120.943 120.500 -0.001 0.000 2.564 30 R HA 0.663 5.005 4.340 0.004 0.000 0.284 30 R C -1.225 175.180 176.300 0.176 0.000 1.031 30 R CA -0.464 55.667 56.100 0.051 0.000 0.904 30 R CB 2.298 32.548 30.300 -0.084 0.000 1.199 30 R HN 0.247 nan 8.270 nan 0.000 0.443 31 M N 1.940 121.655 119.600 0.191 0.000 2.662 31 M HA 0.560 5.042 4.480 0.004 0.000 0.310 31 M C -1.342 175.059 176.300 0.169 0.000 1.204 31 M CA -0.816 54.565 55.300 0.135 0.000 0.891 31 M CB 2.353 34.807 32.600 -0.244 0.000 1.732 31 M HN 0.542 nan 8.290 nan 0.000 0.467 32 R N 4.384 124.937 120.500 0.089 0.000 2.502 32 R HA 0.577 4.919 4.340 0.004 0.000 0.298 32 R C -1.613 174.538 176.300 -0.247 0.000 1.018 32 R CA -0.446 55.583 56.100 -0.119 0.000 0.899 32 R CB 1.237 31.410 30.300 -0.212 0.000 1.181 32 R HN 0.858 nan 8.270 nan 0.000 0.444 33 I N 0.429 120.838 120.570 -0.268 0.000 2.750 33 I HA 0.407 4.579 4.170 0.004 0.000 0.308 33 I C -0.567 175.315 176.117 -0.391 0.000 1.016 33 I CA -1.016 60.100 61.300 -0.307 0.000 1.098 33 I CB 1.557 39.468 38.000 -0.148 0.000 1.279 33 I HN 0.588 nan 8.210 nan 0.000 0.454 34 Y N 0.914 121.232 120.300 0.030 0.000 2.458 34 Y HA 0.249 4.801 4.550 0.004 0.000 0.256 34 Y C -0.002 175.938 175.900 0.067 0.000 1.159 34 Y CA -0.563 57.569 58.100 0.054 0.000 1.261 34 Y CB 0.060 38.553 38.460 0.056 0.000 1.119 34 Y HN 0.626 nan 8.280 nan 0.000 0.524 35 D N -1.836 118.656 120.400 0.153 0.000 2.685 35 D HA 0.083 4.725 4.640 0.004 0.000 0.236 35 D C -3.163 173.200 176.300 0.104 0.000 1.233 35 D CA -1.785 52.316 54.000 0.167 0.000 0.760 35 D CB 2.211 43.095 40.800 0.141 0.000 1.410 35 D HN -0.215 nan 8.370 nan 0.000 0.439 36 P HA 0.004 nan 4.420 nan 0.000 0.235 36 P C -0.066 177.201 177.300 -0.055 0.000 1.720 36 P CA -0.273 62.811 63.100 -0.027 0.000 1.003 36 P CB -0.427 31.152 31.700 -0.202 0.000 1.968 37 N N 2.618 121.285 118.700 -0.054 0.000 2.427 37 N HA -0.046 4.696 4.740 0.004 0.000 0.269 37 N C 1.208 176.654 175.510 -0.107 0.000 1.235 37 N CA 0.155 53.163 53.050 -0.068 0.000 0.934 37 N CB 0.716 39.148 38.487 -0.093 0.000 1.121 37 N HN 0.140 nan 8.380 nan 0.000 0.480 38 Q N 3.541 123.296 119.800 -0.076 0.000 2.077 38 Q HA -0.191 4.151 4.340 0.004 0.000 0.206 38 Q C 1.767 177.719 176.000 -0.081 0.000 0.989 38 Q CA 1.958 57.718 55.803 -0.072 0.000 0.853 38 Q CB -0.747 27.996 28.738 0.007 0.000 0.907 38 Q HN 0.799 nan 8.270 nan 0.000 0.418 39 A N 0.420 123.212 122.820 -0.047 0.000 1.917 39 A HA -0.164 4.158 4.320 0.004 0.000 0.219 39 A C 2.485 180.037 177.584 -0.053 0.000 1.182 39 A CA 1.932 53.952 52.037 -0.028 0.000 0.633 39 A CB -0.737 18.258 19.000 -0.008 0.000 0.819 39 A HN 0.231 nan 8.150 nan 0.000 0.448 40 V N -0.061 119.803 119.914 -0.083 0.000 2.379 40 V HA -0.210 3.912 4.120 0.004 0.000 0.245 40 V C 2.522 178.501 176.094 -0.192 0.000 1.044 40 V CA 1.758 64.006 62.300 -0.086 0.000 1.036 40 V CB -0.729 31.039 31.823 -0.091 0.000 0.664 40 V HN 0.564 nan 8.190 nan 0.000 0.453 41 L N -0.396 120.625 121.223 -0.336 0.000 2.131 41 L HA -0.139 4.204 4.340 0.004 0.000 0.210 41 L C 2.746 179.234 176.870 -0.637 0.000 1.092 41 L CA 1.253 55.708 54.840 -0.642 0.000 0.759 41 L CB -0.549 40.842 42.059 -1.114 0.000 0.903 41 L HN 0.367 nan 8.230 nan 0.000 0.435 42 E N 0.314 120.308 120.200 -0.342 0.000 2.028 42 E HA -0.162 4.191 4.350 0.004 0.000 0.190 42 E C 2.344 178.928 176.600 -0.027 0.000 0.984 42 E CA 1.328 57.720 56.400 -0.014 0.000 0.800 42 E CB -0.251 29.494 29.700 0.076 0.000 0.758 42 E HN 0.414 nan 8.360 nan 0.000 0.448 43 A N 1.213 124.001 122.820 -0.054 0.000 1.986 43 A HA -0.157 4.166 4.320 0.004 0.000 0.220 43 A C 2.265 179.807 177.584 -0.069 0.000 1.171 43 A CA 1.142 53.156 52.037 -0.039 0.000 0.640 43 A CB -0.663 18.324 19.000 -0.021 0.000 0.811 43 A HN 0.186 nan 8.150 nan 0.000 0.451 44 L N -0.850 120.300 121.223 -0.123 0.000 2.554 44 L HA 0.025 4.368 4.340 0.004 0.000 0.226 44 L C 0.812 177.605 176.870 -0.128 0.000 1.137 44 L CA -0.236 54.510 54.840 -0.158 0.000 0.863 44 L CB -0.152 41.766 42.059 -0.234 0.000 0.985 44 L HN 0.276 nan 8.230 nan 0.000 0.451 45 R N 0.660 121.123 120.500 -0.062 0.000 2.504 45 R HA 0.042 4.384 4.340 0.004 0.000 0.291 45 R C 1.056 177.337 176.300 -0.031 0.000 0.974 45 R CA 0.771 56.867 56.100 -0.007 0.000 1.077 45 R CB -0.134 30.210 30.300 0.073 0.000 0.926 45 R HN 0.302 nan 8.270 nan 0.000 0.407 46 G N 2.012 110.787 108.800 -0.042 0.000 2.356 46 G HA2 -0.325 3.637 3.960 0.004 0.000 0.296 46 G HA3 -0.325 3.637 3.960 0.004 0.000 0.296 46 G C 0.562 175.428 174.900 -0.056 0.000 1.022 46 G CA 0.770 45.844 45.100 -0.043 0.000 0.961 46 G HN 0.725 nan 8.290 nan 0.000 0.510 47 S N -1.272 114.376 115.700 -0.086 0.000 2.526 47 S HA 0.152 4.624 4.470 0.004 0.000 0.220 47 S C 1.205 175.751 174.600 -0.091 0.000 1.017 47 S CA 0.925 59.074 58.200 -0.085 0.000 0.930 47 S CB 0.043 63.179 63.200 -0.107 0.000 0.856 47 S HN 0.979 nan 8.310 nan 0.000 0.497 48 N N 0.489 119.122 118.700 -0.111 0.000 2.778 48 N HA -0.127 4.615 4.740 0.004 0.000 0.249 48 N C -0.836 174.605 175.510 -0.114 0.000 1.069 48 N CA 1.119 54.102 53.050 -0.110 0.000 0.831 48 N CB -1.804 36.638 38.487 -0.076 0.000 1.142 48 N HN 0.622 nan 8.380 nan 0.000 0.573 49 I N 1.600 122.088 120.570 -0.136 0.000 2.363 49 I HA 0.034 4.206 4.170 0.004 0.000 0.292 49 I C 0.762 176.790 176.117 -0.148 0.000 1.075 49 I CA -0.148 61.074 61.300 -0.131 0.000 1.333 49 I CB 0.371 38.267 38.000 -0.173 0.000 1.415 49 I HN 0.073 nan 8.210 nan 0.000 0.502 50 E N 5.605 125.746 120.200 -0.098 0.000 2.442 50 E HA 0.175 4.527 4.350 0.004 0.000 0.262 50 E C -0.726 175.854 176.600 -0.034 0.000 1.004 50 E CA -0.113 56.237 56.400 -0.082 0.000 0.928 50 E CB 1.181 30.862 29.700 -0.032 0.000 0.937 50 E HN 0.274 nan 8.360 nan 0.000 0.446 51 L N 3.102 124.296 121.223 -0.048 0.000 2.422 51 L HA 0.445 4.787 4.340 0.004 0.000 0.264 51 L C -1.332 175.580 176.870 0.070 0.000 0.984 51 L CA -0.401 54.437 54.840 -0.003 0.000 0.819 51 L CB 1.711 43.714 42.059 -0.095 0.000 1.330 51 L HN 0.485 nan 8.230 nan 0.000 0.410 52 I N 5.342 125.929 120.570 0.028 0.000 2.306 52 I HA 0.258 4.431 4.170 0.004 0.000 0.288 52 I C -0.847 175.292 176.117 0.037 0.000 1.036 52 I CA -0.633 60.680 61.300 0.021 0.000 1.221 52 I CB 1.451 39.331 38.000 -0.200 0.000 1.385 52 I HN 0.484 nan 8.210 nan 0.000 0.472 53 L N 7.499 128.809 121.223 0.146 0.000 2.281 53 L HA 0.594 4.936 4.340 0.004 0.000 0.285 53 L C 0.361 177.343 176.870 0.187 0.000 1.074 53 L CA 0.234 55.177 54.840 0.173 0.000 0.817 53 L CB 1.000 43.196 42.059 0.228 0.000 1.168 53 L HN 0.508 nan 8.230 nan 0.000 0.434 54 G N 4.284 113.182 108.800 0.163 0.000 2.389 54 G HA2 0.549 4.511 3.960 0.004 0.000 0.328 54 G HA3 0.549 4.511 3.960 0.004 0.000 0.328 54 G C -1.284 173.750 174.900 0.223 0.000 1.133 54 G CA -0.566 44.636 45.100 0.170 0.000 0.891 54 G HN 0.461 nan 8.290 nan 0.000 0.485 55 V N 3.609 123.568 119.914 0.075 0.000 2.348 55 V HA 0.233 4.355 4.120 0.004 0.000 0.270 55 V C -1.879 174.213 176.094 -0.004 0.000 1.037 55 V CA -1.356 60.902 62.300 -0.070 0.000 0.872 55 V CB 1.550 33.160 31.823 -0.355 0.000 1.002 55 V HN 0.551 nan 8.190 nan 0.000 0.464 56 P HA 0.097 nan 4.420 nan 0.000 0.265 56 P C 0.608 177.902 177.300 -0.009 0.000 1.193 56 P CA 0.050 63.180 63.100 0.049 0.000 0.765 56 P CB 0.473 32.220 31.700 0.078 0.000 0.823 57 N N 0.895 119.584 118.700 -0.018 0.000 2.334 57 N HA -0.131 4.611 4.740 0.004 0.000 0.187 57 N C 1.214 176.708 175.510 -0.027 0.000 1.016 57 N CA 1.441 54.461 53.050 -0.051 0.000 0.879 57 N CB -0.532 37.895 38.487 -0.099 0.000 0.965 57 N HN 0.446 nan 8.380 nan 0.000 0.438 58 S N -1.061 114.644 115.700 0.008 0.000 2.650 58 S HA 0.119 4.591 4.470 0.004 0.000 0.219 58 S C 0.713 175.316 174.600 0.004 0.000 0.960 58 S CA 0.090 58.315 58.200 0.042 0.000 0.925 58 S CB 0.364 63.607 63.200 0.072 0.000 0.775 58 S HN 0.072 nan 8.310 nan 0.000 0.525 59 D N 0.676 121.051 120.400 -0.041 0.000 2.479 59 D HA 0.293 4.935 4.640 0.004 0.000 0.216 59 D C 1.664 177.859 176.300 -0.175 0.000 1.110 59 D CA -0.002 53.943 54.000 -0.092 0.000 0.841 59 D CB 0.178 40.919 40.800 -0.099 0.000 1.040 59 D HN 0.316 nan 8.370 nan 0.000 0.505 60 L N 1.068 122.203 121.223 -0.146 0.000 1.990 60 L HA -0.253 4.090 4.340 0.004 0.000 0.213 60 L C 2.713 179.427 176.870 -0.261 0.000 1.072 60 L CA 1.575 56.324 54.840 -0.153 0.000 0.755 60 L CB -0.450 41.597 42.059 -0.020 0.000 0.889 60 L HN 0.043 nan 8.230 nan 0.000 0.432 61 Q N -0.319 119.218 119.800 -0.437 0.000 2.077 61 Q HA -0.282 4.060 4.340 0.004 0.000 0.206 61 Q C 2.358 178.082 176.000 -0.460 0.000 0.989 61 Q CA 2.446 57.718 55.803 -0.885 0.000 0.853 61 Q CB -0.179 27.977 28.738 -0.970 0.000 0.907 61 Q HN 0.399 nan 8.270 nan 0.000 0.418 62 S N -0.457 115.075 115.700 -0.280 0.000 2.370 62 S HA -0.135 4.337 4.470 0.004 0.000 0.226 62 S C 1.604 176.108 174.600 -0.161 0.000 1.033 62 S CA 1.128 59.225 58.200 -0.172 0.000 1.011 62 S CB -0.153 62.986 63.200 -0.101 0.000 0.852 62 S HN 0.445 nan 8.310 nan 0.000 0.457 63 L N 2.142 123.244 121.223 -0.202 0.000 2.610 63 L HA 0.157 4.499 4.340 0.004 0.000 0.232 63 L C 2.352 179.132 176.870 -0.150 0.000 1.149 63 L CA 1.405 56.133 54.840 -0.187 0.000 0.872 63 L CB -1.237 40.645 42.059 -0.295 0.000 0.992 63 L HN 0.608 nan 8.230 nan 0.000 0.447 64 T N -3.808 110.644 114.554 -0.171 0.000 3.194 64 T HA -0.001 4.351 4.350 0.004 0.000 0.251 64 T C 0.820 175.471 174.700 -0.081 0.000 1.132 64 T CA -0.147 61.883 62.100 -0.117 0.000 1.028 64 T CB -0.491 68.302 68.868 -0.124 0.000 0.976 64 T HN 0.184 nan 8.240 nan 0.000 0.535 65 N N 1.497 120.149 118.700 -0.081 0.000 2.476 65 N HA 0.296 5.039 4.740 0.004 0.000 0.257 65 N C -2.328 173.166 175.510 -0.027 0.000 0.970 65 N CA -2.143 50.878 53.050 -0.048 0.000 0.938 65 N CB 2.345 40.802 38.487 -0.049 0.000 1.144 65 N HN -0.110 nan 8.380 nan 0.000 0.500 66 P HA -0.234 nan 4.420 nan 0.000 0.219 66 P C 1.492 178.798 177.300 0.011 0.000 1.158 66 P CA 1.482 64.582 63.100 0.001 0.000 0.895 66 P CB 0.304 32.008 31.700 0.005 0.000 0.792 67 S N -1.408 114.297 115.700 0.008 0.000 2.359 67 S HA -0.208 4.265 4.470 0.004 0.000 0.224 67 S C 1.887 176.504 174.600 0.029 0.000 1.035 67 S CA 1.785 59.994 58.200 0.016 0.000 1.018 67 S CB -1.063 62.143 63.200 0.009 0.000 0.876 67 S HN 0.073 nan 8.310 nan 0.000 0.448 68 N N 1.581 120.293 118.700 0.021 0.000 2.244 68 N HA 0.065 4.807 4.740 0.004 0.000 0.183 68 N C 1.827 177.388 175.510 0.085 0.000 1.016 68 N CA 1.196 54.272 53.050 0.043 0.000 0.866 68 N CB -0.845 37.647 38.487 0.008 0.000 0.980 68 N HN 0.534 nan 8.380 nan 0.000 0.430 69 A N 1.770 124.621 122.820 0.052 0.000 1.855 69 A HA -0.101 4.221 4.320 0.004 0.000 0.215 69 A C 2.105 179.772 177.584 0.138 0.000 1.191 69 A CA 1.150 53.235 52.037 0.079 0.000 0.613 69 A CB -0.342 18.672 19.000 0.023 0.000 0.829 69 A HN 0.149 nan 8.150 nan 0.000 0.442 70 K N -0.337 120.115 120.400 0.086 0.000 2.113 70 K HA -0.149 4.174 4.320 0.004 0.000 0.208 70 K C 2.339 178.991 176.600 0.087 0.000 1.047 70 K CA 1.534 57.865 56.287 0.074 0.000 0.928 70 K CB -0.263 32.262 32.500 0.042 0.000 0.716 70 K HN 0.443 nan 8.250 nan 0.000 0.446 71 S N -0.263 115.497 115.700 0.099 0.000 2.414 71 S HA -0.119 4.353 4.470 0.004 0.000 0.227 71 S C 1.476 176.152 174.600 0.126 0.000 1.022 71 S CA 0.449 58.703 58.200 0.090 0.000 0.958 71 S CB -0.150 63.097 63.200 0.078 0.000 0.797 71 S HN 0.470 nan 8.310 nan 0.000 0.493 72 W N 1.408 122.706 121.300 -0.003 0.000 2.409 72 W HA -0.028 4.635 4.660 0.004 0.000 0.299 72 W C 1.947 178.462 176.519 -0.006 0.000 1.203 72 W CA 0.999 58.343 57.345 -0.001 0.000 1.298 72 W CB -0.428 29.028 29.460 -0.006 0.000 1.127 72 W HN 0.034 nan 8.180 nan 0.000 0.528 73 V N 0.366 120.432 119.914 0.253 0.000 2.358 73 V HA -0.302 3.820 4.120 0.004 0.000 0.246 73 V C 2.276 178.357 176.094 -0.022 0.000 1.047 73 V CA 2.173 64.537 62.300 0.106 0.000 1.035 73 V CB -0.962 30.948 31.823 0.145 0.000 0.658 73 V HN 0.130 nan 8.190 nan 0.000 0.452 74 Q N 0.596 120.397 119.800 0.002 0.000 2.020 74 Q HA -0.222 4.121 4.340 0.004 0.000 0.202 74 Q C 2.279 178.245 176.000 -0.057 0.000 0.982 74 Q CA 2.232 58.022 55.803 -0.022 0.000 0.838 74 Q CB -0.411 28.322 28.738 -0.008 0.000 0.899 74 Q HN 0.624 nan 8.270 nan 0.000 0.423 75 K N -0.793 119.558 120.400 -0.082 0.000 2.025 75 K HA -0.090 4.233 4.320 0.004 0.000 0.207 75 K C 1.376 177.910 176.600 -0.109 0.000 1.049 75 K CA 1.513 57.742 56.287 -0.096 0.000 0.933 75 K CB -0.007 32.433 32.500 -0.101 0.000 0.714 75 K HN 0.203 nan 8.250 nan 0.000 0.438 76 N N -0.140 118.367 118.700 -0.322 0.000 2.409 76 N HA -0.042 4.700 4.740 0.004 0.000 0.174 76 N C 1.633 176.964 175.510 -0.299 0.000 1.037 76 N CA 0.694 53.507 53.050 -0.395 0.000 0.898 76 N CB 0.555 38.408 38.487 -1.056 0.000 1.010 76 N HN 0.035 nan 8.380 nan 0.000 0.445 77 V N 0.535 120.242 119.914 -0.346 0.000 2.788 77 V HA 0.119 4.242 4.120 0.004 0.000 0.241 77 V C 2.191 178.234 176.094 -0.084 0.000 1.083 77 V CA 0.678 62.703 62.300 -0.458 0.000 1.103 77 V CB 0.127 31.755 31.823 -0.325 0.000 0.800 77 V HN 0.062 nan 8.190 nan 0.000 0.476 78 R N 0.216 120.724 120.500 0.014 0.000 2.246 78 R HA 0.056 4.399 4.340 0.004 0.000 0.199 78 R C 2.149 178.505 176.300 0.094 0.000 0.984 78 R CA 0.914 57.078 56.100 0.106 0.000 1.015 78 R CB -0.225 30.092 30.300 0.027 0.000 0.930 78 R HN 0.518 nan 8.270 nan 0.000 0.475 79 G N -0.048 108.759 108.800 0.010 0.000 2.418 79 G HA2 -0.221 3.742 3.960 0.004 0.000 0.217 79 G HA3 -0.221 3.742 3.960 0.004 0.000 0.217 79 G C 0.724 175.467 174.900 -0.262 0.000 1.158 79 G CA 0.553 45.528 45.100 -0.208 0.000 0.771 79 G HN 0.288 nan 8.290 nan 0.000 0.545 80 F N -1.383 118.715 119.950 0.246 0.000 2.708 80 F HA 0.331 4.860 4.527 0.004 0.000 0.300 80 F C 1.519 177.554 175.800 0.392 0.000 1.118 80 F CA -1.700 56.463 58.000 0.272 0.000 1.307 80 F CB 0.031 39.183 39.000 0.254 0.000 0.986 80 F HN 0.224 nan 8.300 nan 0.000 0.522 81 W N 1.825 123.343 121.300 0.363 0.000 2.301 81 W HA -0.337 4.325 4.660 0.004 0.000 0.325 81 W C 2.310 178.952 176.519 0.205 0.000 1.250 81 W CA 2.863 60.418 57.345 0.351 0.000 1.261 81 W CB -0.254 29.304 29.460 0.163 0.000 1.157 81 W HN 0.115 nan 8.180 nan 0.000 0.473 82 S N -1.827 114.144 115.700 0.451 0.000 2.540 82 S HA 0.130 4.603 4.470 0.004 0.000 0.218 82 S C 1.467 176.071 174.600 0.006 0.000 0.977 82 S CA 0.455 58.706 58.200 0.085 0.000 0.918 82 S CB 0.226 63.929 63.200 0.838 0.000 0.806 82 S HN 0.231 nan 8.310 nan 0.000 0.496 83 S N 0.569 116.299 115.700 0.049 0.000 2.460 83 S HA 0.316 4.789 4.470 0.004 0.000 0.226 83 S C 0.457 174.995 174.600 -0.104 0.000 1.057 83 S CA 0.098 58.306 58.200 0.014 0.000 0.948 83 S CB -0.012 63.249 63.200 0.100 0.000 0.822 83 S HN 0.340 nan 8.310 nan 0.000 0.512 84 V N 3.240 123.032 119.914 -0.205 0.000 2.435 84 V HA 0.473 4.596 4.120 0.004 0.000 0.290 84 V C -0.227 175.408 176.094 -0.764 0.000 1.030 84 V CA -0.747 61.255 62.300 -0.496 0.000 0.881 84 V CB 1.445 32.861 31.823 -0.678 0.000 0.983 84 V HN 0.261 nan 8.190 nan 0.000 0.445 85 R N 4.301 124.449 120.500 -0.585 0.000 2.429 85 R HA 0.325 4.667 4.340 0.004 0.000 0.302 85 R C -1.049 174.970 176.300 -0.469 0.000 1.268 85 R CA -0.114 55.692 56.100 -0.489 0.000 1.090 85 R CB -0.058 30.061 30.300 -0.303 0.000 1.102 85 R HN 0.467 nan 8.270 nan 0.000 0.522 86 F N 1.460 121.288 119.950 -0.204 0.000 2.443 86 F HA 0.174 4.703 4.527 0.004 0.000 0.353 86 F C 1.760 177.458 175.800 -0.171 0.000 1.101 86 F CA -0.176 57.739 58.000 -0.142 0.000 1.226 86 F CB 0.808 39.749 39.000 -0.099 0.000 1.140 86 F HN 0.345 nan 8.300 nan 0.000 0.557 87 R N 1.304 121.806 120.500 0.004 0.000 2.243 87 R HA 0.231 4.574 4.340 0.004 0.000 0.193 87 R C -0.946 175.118 176.300 -0.393 0.000 0.933 87 R CA 0.338 56.275 56.100 -0.271 0.000 1.105 87 R CB 0.491 30.584 30.300 -0.344 0.000 1.169 87 R HN 0.595 nan 8.270 nan 0.000 0.599 88 Y N -0.576 119.787 120.300 0.105 0.000 2.588 88 Y HA 0.470 5.022 4.550 0.004 0.000 0.343 88 Y C -0.712 175.244 175.900 0.092 0.000 1.065 88 Y CA -1.026 57.124 58.100 0.084 0.000 1.038 88 Y CB 1.791 40.275 38.460 0.040 0.000 1.297 88 Y HN -0.143 nan 8.280 nan 0.000 0.467 89 I N 2.254 122.987 120.570 0.272 0.000 2.437 89 I HA 0.467 4.640 4.170 0.004 0.000 0.279 89 I C -0.440 175.760 176.117 0.138 0.000 1.028 89 I CA -0.865 60.556 61.300 0.202 0.000 1.142 89 I CB 1.241 39.363 38.000 0.204 0.000 1.266 89 I HN 0.762 nan 8.210 nan 0.000 0.461 90 A N 7.122 130.004 122.820 0.102 0.000 2.539 90 A HA 0.395 4.717 4.320 0.004 0.000 0.306 90 A C 0.077 177.680 177.584 0.031 0.000 1.392 90 A CA -0.255 51.813 52.037 0.051 0.000 1.060 90 A CB -0.214 18.808 19.000 0.036 0.000 1.134 90 A HN 0.482 nan 8.150 nan 0.000 0.542 91 V N 3.166 123.080 119.914 0.000 0.000 2.381 91 V HA 0.511 4.634 4.120 0.004 0.000 0.257 91 V C 1.043 177.115 176.094 -0.036 0.000 1.057 91 V CA 0.978 63.243 62.300 -0.058 0.000 1.013 91 V CB -0.765 31.011 31.823 -0.079 0.000 1.069 91 V HN 1.682 nan 8.190 nan 0.000 0.484 92 G N 4.345 113.126 108.800 -0.032 0.000 2.721 92 G HA2 -0.154 3.808 3.960 0.004 0.000 0.686 92 G HA3 -0.154 3.808 3.960 0.004 0.000 0.686 92 G C -0.810 174.096 174.900 0.010 0.000 1.236 92 G CA -0.214 44.873 45.100 -0.021 0.000 0.786 92 G HN 1.099 nan 8.290 nan 0.000 0.616 93 N N 0.349 119.051 118.700 0.003 0.000 2.430 93 N HA 0.515 5.258 4.740 0.004 0.000 0.290 93 N C 0.275 175.767 175.510 -0.030 0.000 1.063 93 N CA 0.128 53.191 53.050 0.023 0.000 0.883 93 N CB 1.150 39.680 38.487 0.071 0.000 1.465 93 N HN 0.929 nan 8.380 nan 0.000 0.493 94 E N 1.476 121.663 120.200 -0.023 0.000 2.637 94 E HA -0.184 4.168 4.350 0.004 0.000 0.265 94 E C -0.420 176.123 176.600 -0.096 0.000 1.073 94 E CA 0.353 56.721 56.400 -0.054 0.000 0.778 94 E CB -0.632 29.020 29.700 -0.080 0.000 1.362 94 E HN 0.507 nan 8.360 nan 0.000 0.413 95 I N 0.769 121.285 120.570 -0.090 0.000 2.575 95 I HA 0.170 4.342 4.170 0.004 0.000 0.285 95 I C 0.754 176.728 176.117 -0.239 0.000 1.085 95 I CA 0.528 61.721 61.300 -0.179 0.000 1.403 95 I CB 1.439 39.351 38.000 -0.147 0.000 1.409 95 I HN 0.050 nan 8.210 nan 0.000 0.557 96 S N 7.320 122.793 115.700 -0.378 0.000 2.548 96 S HA 0.531 5.004 4.470 0.004 0.000 0.276 96 S C -2.131 172.155 174.600 -0.524 0.000 1.129 96 S CA -1.115 56.834 58.200 -0.417 0.000 0.931 96 S CB 2.287 65.349 63.200 -0.230 0.000 1.068 96 S HN 0.441 nan 8.310 nan 0.000 0.480 97 P HA 0.079 nan 4.420 nan 0.000 0.245 97 P C 1.005 178.161 177.300 -0.240 0.000 1.212 97 P CA 0.577 63.408 63.100 -0.448 0.000 0.774 97 P CB -0.016 31.446 31.700 -0.398 0.000 0.999 98 V N -5.171 114.627 119.914 -0.193 0.000 3.473 98 V HA 0.330 4.452 4.120 0.004 0.000 0.253 98 V C 0.468 176.503 176.094 -0.098 0.000 1.340 98 V CA -0.166 62.065 62.300 -0.115 0.000 1.103 98 V CB -1.020 30.756 31.823 -0.078 0.000 0.881 98 V HN -0.138 nan 8.190 nan 0.000 0.451 99 N N 2.489 121.114 118.700 -0.125 0.000 2.468 99 N HA 0.169 4.912 4.740 0.004 0.000 0.265 99 N C 1.138 176.602 175.510 -0.077 0.000 1.199 99 N CA 0.540 53.530 53.050 -0.100 0.000 0.928 99 N CB 1.195 39.608 38.487 -0.122 0.000 1.059 99 N HN 0.488 nan 8.380 nan 0.000 0.467 100 R N 2.655 123.140 120.500 -0.025 0.000 2.112 100 R HA -0.196 4.146 4.340 0.004 0.000 0.242 100 R C 1.824 178.189 176.300 0.108 0.000 1.137 100 R CA 2.181 58.307 56.100 0.043 0.000 0.944 100 R CB -0.709 29.613 30.300 0.037 0.000 0.857 100 R HN 0.701 nan 8.270 nan 0.000 0.435 101 G N -1.103 107.723 108.800 0.043 0.000 2.505 101 G HA2 -0.331 3.632 3.960 0.004 0.000 0.220 101 G HA3 -0.331 3.632 3.960 0.004 0.000 0.220 101 G C 1.269 176.108 174.900 -0.101 0.000 1.145 101 G CA 1.543 46.679 45.100 0.060 0.000 0.761 101 G HN 0.593 nan 8.290 nan 0.000 0.571 102 T N -3.641 110.721 114.554 -0.321 0.000 3.170 102 T HA 0.645 4.997 4.350 0.004 0.000 0.288 102 T C 1.998 176.277 174.700 -0.702 0.000 0.992 102 T CA 0.989 62.673 62.100 -0.693 0.000 0.909 102 T CB 0.695 69.268 68.868 -0.492 0.000 1.133 102 T HN 0.316 nan 8.240 nan 0.000 0.530 103 A N 2.264 124.827 122.820 -0.428 0.000 1.908 103 A HA -0.031 4.291 4.320 0.004 0.000 0.218 103 A C 2.072 179.483 177.584 -0.288 0.000 1.181 103 A CA 1.508 53.374 52.037 -0.286 0.000 0.627 103 A CB -1.260 17.690 19.000 -0.083 0.000 0.818 103 A HN 0.892 nan 8.150 nan 0.000 0.445 104 W N -0.710 120.486 121.300 -0.174 0.000 2.848 104 W HA 0.148 4.811 4.660 0.005 0.000 0.241 104 W C 0.869 177.213 176.519 -0.292 0.000 1.289 104 W CA 0.319 57.547 57.345 -0.195 0.000 1.396 104 W CB -1.087 28.310 29.460 -0.105 0.000 1.138 104 W HN 0.275 nan 8.180 nan 0.000 0.677 105 L N 0.577 121.435 121.223 -0.608 0.000 2.537 105 L HA 0.201 4.543 4.340 0.004 0.000 0.224 105 L C 2.842 179.415 176.870 -0.494 0.000 1.065 105 L CA 0.672 55.206 54.840 -0.510 0.000 0.860 105 L CB -0.963 40.788 42.059 -0.513 0.000 1.086 105 L HN -0.139 nan 8.230 nan 0.000 0.482 106 A N 1.400 123.928 122.820 -0.487 0.000 1.909 106 A HA -0.353 3.970 4.320 0.004 0.000 0.221 106 A C 2.195 179.636 177.584 -0.239 0.000 1.223 106 A CA 2.594 54.371 52.037 -0.433 0.000 0.658 106 A CB -0.908 17.727 19.000 -0.608 0.000 0.831 106 A HN 0.658 nan 8.150 nan 0.000 0.462 107 Q N -2.004 117.574 119.800 -0.369 0.000 2.443 107 Q HA -0.147 4.195 4.340 0.004 0.000 0.213 107 Q C 1.253 177.156 176.000 -0.162 0.000 0.982 107 Q CA 1.675 57.316 55.803 -0.269 0.000 0.894 107 Q CB -0.399 28.144 28.738 -0.324 0.000 0.947 107 Q HN 0.604 nan 8.270 nan 0.000 0.480 108 F N -0.207 119.720 119.950 -0.038 0.000 2.530 108 F HA 0.103 4.632 4.527 0.004 0.000 0.292 108 F C 2.175 177.932 175.800 -0.071 0.000 1.109 108 F CA -0.527 57.440 58.000 -0.055 0.000 1.450 108 F CB -0.553 38.408 39.000 -0.066 0.000 1.114 108 F HN -0.118 nan 8.300 nan 0.000 0.560 109 V N 0.493 120.478 119.914 0.118 0.000 2.220 109 V HA -0.318 3.804 4.120 0.004 0.000 0.250 109 V C 2.480 178.536 176.094 -0.064 0.000 1.056 109 V CA 1.962 64.285 62.300 0.038 0.000 1.016 109 V CB -0.848 31.033 31.823 0.098 0.000 0.639 109 V HN 0.252 nan 8.190 nan 0.000 0.446 110 L N 0.849 122.009 121.223 -0.105 0.000 1.970 110 L HA -0.068 4.274 4.340 0.004 0.000 0.212 110 L C -0.039 176.678 176.870 -0.256 0.000 1.071 110 L CA 2.510 57.195 54.840 -0.258 0.000 0.751 110 L CB -2.046 39.866 42.059 -0.246 0.000 0.889 110 L HN 0.245 nan 8.230 nan 0.000 0.432 111 P HA -0.196 nan 4.420 nan 0.000 0.217 111 P C 1.470 178.708 177.300 -0.103 0.000 1.151 111 P CA 2.119 65.165 63.100 -0.090 0.000 0.849 111 P CB -0.178 31.521 31.700 -0.002 0.000 0.787 112 A N -1.264 121.499 122.820 -0.096 0.000 1.873 112 A HA -0.161 4.162 4.320 0.004 0.000 0.215 112 A C 2.193 179.695 177.584 -0.135 0.000 1.186 112 A CA 1.665 53.632 52.037 -0.116 0.000 0.616 112 A CB -1.353 17.579 19.000 -0.112 0.000 0.823 112 A HN 0.082 nan 8.150 nan 0.000 0.442 113 M N -1.053 118.437 119.600 -0.184 0.000 2.117 113 M HA -0.162 4.320 4.480 0.004 0.000 0.262 113 M C 2.425 178.630 176.300 -0.159 0.000 1.065 113 M CA 1.478 56.667 55.300 -0.185 0.000 1.114 113 M CB -0.381 32.027 32.600 -0.320 0.000 1.361 113 M HN 0.367 nan 8.290 nan 0.000 0.408 114 R N 0.107 120.413 120.500 -0.323 0.000 2.073 114 R HA -0.120 4.223 4.340 0.004 0.000 0.234 114 R C 1.990 178.335 176.300 0.075 0.000 1.134 114 R CA 1.415 57.449 56.100 -0.109 0.000 0.952 114 R CB -0.517 29.694 30.300 -0.149 0.000 0.850 114 R HN 0.400 nan 8.270 nan 0.000 0.433 115 N N 0.957 119.658 118.700 0.003 0.000 2.043 115 N HA -0.143 4.599 4.740 0.004 0.000 0.193 115 N C 1.882 177.427 175.510 0.058 0.000 1.037 115 N CA 1.280 54.344 53.050 0.023 0.000 0.851 115 N CB -0.313 38.164 38.487 -0.017 0.000 1.027 115 N HN 0.188 nan 8.380 nan 0.000 0.422 116 I N 0.589 121.187 120.570 0.048 0.000 2.208 116 I HA -0.303 3.869 4.170 0.004 0.000 0.245 116 I C 2.403 178.619 176.117 0.165 0.000 1.097 116 I CA 1.166 62.519 61.300 0.088 0.000 1.363 116 I CB -0.446 37.573 38.000 0.032 0.000 1.051 116 I HN 0.373 nan 8.210 nan 0.000 0.413 117 H N 1.295 120.444 119.070 0.131 0.000 2.293 117 H HA -0.203 4.356 4.556 0.004 0.000 0.300 117 H C 1.722 177.128 175.328 0.130 0.000 1.082 117 H CA 2.047 58.202 56.048 0.177 0.000 1.308 117 H CB 0.083 30.043 29.762 0.331 0.000 1.375 117 H HN 0.303 nan 8.280 nan 0.000 0.495 118 D N 0.769 121.166 120.400 -0.006 0.000 2.106 118 D HA -0.152 4.490 4.640 0.004 0.000 0.191 118 D C 2.276 178.537 176.300 -0.065 0.000 0.997 118 D CA 1.282 55.232 54.000 -0.084 0.000 0.834 118 D CB -0.629 40.183 40.800 0.020 0.000 0.956 118 D HN 0.499 nan 8.370 nan 0.000 0.448 119 A N 1.257 124.078 122.820 0.003 0.000 1.917 119 A HA -0.198 4.124 4.320 0.004 0.000 0.219 119 A C 2.278 179.869 177.584 0.011 0.000 1.182 119 A CA 1.082 53.132 52.037 0.022 0.000 0.633 119 A CB -0.543 18.496 19.000 0.065 0.000 0.819 119 A HN 0.150 nan 8.150 nan 0.000 0.448 120 I N -0.810 119.766 120.570 0.009 0.000 2.163 120 I HA -0.170 4.003 4.170 0.004 0.000 0.240 120 I C 2.571 178.669 176.117 -0.032 0.000 1.081 120 I CA 1.730 63.042 61.300 0.021 0.000 1.353 120 I CB -1.116 36.926 38.000 0.070 0.000 1.054 120 I HN 0.431 nan 8.210 nan 0.000 0.407 121 R N 0.580 120.990 120.500 -0.151 0.000 2.105 121 R HA -0.154 4.189 4.340 0.004 0.000 0.239 121 R C 2.469 178.728 176.300 -0.070 0.000 1.135 121 R CA 1.838 57.851 56.100 -0.144 0.000 0.967 121 R CB 0.019 30.154 30.300 -0.275 0.000 0.861 121 R HN 0.233 nan 8.270 nan 0.000 0.442 122 S N 0.245 115.909 115.700 -0.061 0.000 2.370 122 S HA -0.170 4.302 4.470 0.004 0.000 0.226 122 S C 1.787 176.367 174.600 -0.033 0.000 1.033 122 S CA 1.359 59.537 58.200 -0.037 0.000 1.011 122 S CB -0.189 62.996 63.200 -0.026 0.000 0.852 122 S HN 0.570 nan 8.310 nan 0.000 0.457 123 A N 0.220 123.024 122.820 -0.026 0.000 2.239 123 A HA 0.429 4.751 4.320 0.004 0.000 0.209 123 A C 1.738 179.299 177.584 -0.038 0.000 1.171 123 A CA 0.968 52.983 52.037 -0.036 0.000 0.768 123 A CB -1.009 17.981 19.000 -0.016 0.000 0.790 123 A HN 0.932 nan 8.150 nan 0.000 0.478 124 G N -1.069 107.721 108.800 -0.016 0.000 2.168 124 G HA2 -0.266 3.696 3.960 0.004 0.000 0.263 124 G HA3 -0.266 3.696 3.960 0.004 0.000 0.263 124 G C 0.406 175.343 174.900 0.062 0.000 0.977 124 G CA 0.537 45.639 45.100 0.003 0.000 0.659 124 G HN 0.708 nan 8.290 nan 0.000 0.533 125 L N 0.973 122.262 121.223 0.109 0.000 2.928 125 L HA 0.273 4.615 4.340 0.004 0.000 0.236 125 L C 2.029 178.999 176.870 0.166 0.000 1.290 125 L CA 0.300 55.274 54.840 0.223 0.000 1.099 125 L CB 0.215 42.500 42.059 0.377 0.000 1.437 125 L HN 0.397 nan 8.230 nan 0.000 0.493 126 Q N -1.250 118.618 119.800 0.114 0.000 2.360 126 Q HA -0.011 4.332 4.340 0.004 0.000 0.202 126 Q C -0.119 175.957 176.000 0.127 0.000 0.915 126 Q CA 0.652 56.529 55.803 0.123 0.000 0.943 126 Q CB 0.268 29.061 28.738 0.092 0.000 1.064 126 Q HN 0.450 nan 8.270 nan 0.000 0.511 127 D N -0.305 120.163 120.400 0.114 0.000 2.474 127 D HA 0.045 4.687 4.640 0.004 0.000 0.213 127 D C 0.935 177.284 176.300 0.081 0.000 1.120 127 D CA 0.137 54.192 54.000 0.092 0.000 0.836 127 D CB 0.758 41.605 40.800 0.079 0.000 1.019 127 D HN 0.065 nan 8.370 nan 0.000 0.507 128 Q N -0.188 119.672 119.800 0.100 0.000 2.462 128 Q HA 0.359 4.701 4.340 0.004 0.000 0.224 128 Q C 0.200 176.215 176.000 0.026 0.000 0.911 128 Q CA 0.525 56.363 55.803 0.059 0.000 0.925 128 Q CB 1.259 30.055 28.738 0.096 0.000 1.063 128 Q HN 0.198 nan 8.270 nan 0.000 0.572 129 I N 2.011 122.633 120.570 0.086 0.000 2.330 129 I HA 0.263 4.435 4.170 0.004 0.000 0.289 129 I C -0.413 175.785 176.117 0.134 0.000 1.001 129 I CA -0.835 60.520 61.300 0.091 0.000 1.193 129 I CB 1.019 39.095 38.000 0.127 0.000 1.345 129 I HN -0.160 nan 8.210 nan 0.000 0.461 130 K N 5.785 126.276 120.400 0.152 0.000 2.156 130 K HA 0.527 4.849 4.320 0.004 0.000 0.271 130 K C -0.586 176.185 176.600 0.286 0.000 0.995 130 K CA -0.664 55.771 56.287 0.246 0.000 0.890 130 K CB 2.504 35.219 32.500 0.358 0.000 1.073 130 K HN 0.264 nan 8.250 nan 0.000 0.454 131 V N 1.355 121.408 119.914 0.232 0.000 2.539 131 V HA 0.512 4.634 4.120 0.004 0.000 0.292 131 V C 0.560 176.758 176.094 0.173 0.000 1.045 131 V CA -0.273 62.159 62.300 0.220 0.000 0.945 131 V CB 1.468 33.455 31.823 0.273 0.000 0.993 131 V HN 0.949 nan 8.190 nan 0.000 0.464 132 S N 2.578 118.358 115.700 0.133 0.000 2.761 132 S HA 0.657 5.129 4.470 0.004 0.000 0.290 132 S C -0.839 173.783 174.600 0.037 0.000 1.222 132 S CA 0.159 58.404 58.200 0.075 0.000 0.954 132 S CB 1.838 65.039 63.200 0.002 0.000 1.281 132 S HN 0.958 nan 8.310 nan 0.000 0.527 133 T N 0.136 114.692 114.554 0.004 0.000 2.868 133 T HA 0.737 5.090 4.350 0.004 0.000 0.306 133 T C -1.504 173.190 174.700 -0.010 0.000 1.224 133 T CA 0.108 62.207 62.100 -0.002 0.000 1.012 133 T CB 1.317 70.183 68.868 -0.004 0.000 1.221 133 T HN 1.281 nan 8.240 nan 0.000 0.499 134 A N 3.693 126.517 122.820 0.007 0.000 2.288 134 A HA 0.795 5.117 4.320 0.004 0.000 0.320 134 A C -0.083 177.514 177.584 0.021 0.000 1.217 134 A CA -0.824 51.221 52.037 0.014 0.000 0.840 134 A CB -0.025 19.001 19.000 0.044 0.000 1.179 134 A HN 0.953 nan 8.150 nan 0.000 0.504 135 I N 0.197 120.779 120.570 0.020 0.000 2.530 135 I HA 0.633 4.805 4.170 0.004 0.000 0.297 135 I C -0.435 175.698 176.117 0.027 0.000 1.011 135 I CA -1.013 60.303 61.300 0.027 0.000 1.107 135 I CB 1.954 39.979 38.000 0.040 0.000 1.285 135 I HN 0.639 nan 8.210 nan 0.000 0.436 136 D N 5.750 126.157 120.400 0.012 0.000 2.398 136 D HA 0.183 4.825 4.640 0.004 0.000 0.264 136 D C 0.321 176.639 176.300 0.031 0.000 1.263 136 D CA -0.412 53.596 54.000 0.013 0.000 1.037 136 D CB 0.915 41.698 40.800 -0.029 0.000 1.101 136 D HN 0.694 nan 8.370 nan 0.000 0.551 137 L N -0.434 120.805 121.223 0.026 0.000 2.965 137 L HA 0.136 4.479 4.340 0.004 0.000 0.254 137 L C 1.732 178.620 176.870 0.029 0.000 1.220 137 L CA 0.014 54.876 54.840 0.036 0.000 1.023 137 L CB -0.061 42.006 42.059 0.013 0.000 1.355 137 L HN 0.549 nan 8.230 nan 0.000 0.545 138 T N -3.306 111.255 114.554 0.012 0.000 2.995 138 T HA -0.037 4.316 4.350 0.004 0.000 0.269 138 T C 1.679 176.400 174.700 0.036 0.000 1.091 138 T CA 0.572 62.673 62.100 0.001 0.000 1.128 138 T CB -0.125 68.722 68.868 -0.035 0.000 0.891 138 T HN 0.287 nan 8.240 nan 0.000 0.492 139 L N 1.108 122.375 121.223 0.075 0.000 2.275 139 L HA 0.109 4.452 4.340 0.004 0.000 0.215 139 L C 0.757 177.777 176.870 0.249 0.000 1.119 139 L CA 0.188 55.110 54.840 0.137 0.000 0.790 139 L CB -0.480 41.666 42.059 0.147 0.000 0.919 139 L HN 0.191 nan 8.230 nan 0.000 0.443 140 V N 0.235 120.263 119.914 0.190 0.000 2.530 140 V HA 0.214 4.336 4.120 0.004 0.000 0.282 140 V C 1.212 177.341 176.094 0.059 0.000 1.048 140 V CA 0.366 62.731 62.300 0.110 0.000 0.997 140 V CB 1.223 33.040 31.823 -0.010 0.000 0.987 140 V HN 0.274 nan 8.190 nan 0.000 0.477 141 G N 3.322 112.151 108.800 0.048 0.000 2.784 141 G HA2 0.065 4.027 3.960 0.004 0.000 0.208 141 G HA3 0.065 4.027 3.960 0.004 0.000 0.208 141 G C 0.473 175.381 174.900 0.014 0.000 1.120 141 G CA 0.005 45.124 45.100 0.032 0.000 0.774 141 G HN 0.573 nan 8.290 nan 0.000 0.528 142 N N -0.188 118.513 118.700 0.000 0.000 2.310 142 N HA 0.388 5.130 4.740 0.004 0.000 0.292 142 N C -0.792 174.708 175.510 -0.017 0.000 1.049 142 N CA -0.291 52.761 53.050 0.004 0.000 0.849 142 N CB 2.141 40.633 38.487 0.009 0.000 1.532 142 N HN -0.107 nan 8.380 nan 0.000 0.479 143 S N 2.404 118.113 115.700 0.015 0.000 2.728 143 S HA 0.178 4.650 4.470 0.004 0.000 0.257 143 S C -0.903 173.721 174.600 0.039 0.000 1.060 143 S CA -0.278 57.918 58.200 -0.006 0.000 1.126 143 S CB 0.200 63.391 63.200 -0.015 0.000 1.099 143 S HN 0.619 nan 8.310 nan 0.000 0.617 144 Y N 4.054 124.331 120.300 -0.038 0.000 2.350 144 Y HA 0.589 5.143 4.550 0.006 0.000 0.338 144 Y C -2.539 173.360 175.900 -0.003 0.000 0.961 144 Y CA -2.069 56.017 58.100 -0.023 0.000 1.100 144 Y CB 1.372 39.823 38.460 -0.015 0.000 1.179 144 Y HN 0.136 nan 8.280 nan 0.000 0.454 145 P HA 0.264 nan 4.420 nan 0.000 0.276 145 P C -2.537 174.594 177.300 -0.281 0.000 1.261 145 P CA -1.476 61.202 63.100 -0.703 0.000 0.800 145 P CB 1.102 32.480 31.700 -0.537 0.000 1.066 146 P HA -0.247 nan 4.420 nan 0.000 0.217 146 P C 1.917 179.156 177.300 -0.102 0.000 1.158 146 P CA 2.492 65.448 63.100 -0.241 0.000 0.887 146 P CB -0.365 31.027 31.700 -0.514 0.000 0.792 147 S N -0.557 115.124 115.700 -0.032 0.000 2.420 147 S HA -0.178 4.295 4.470 0.004 0.000 0.237 147 S C 1.897 176.487 174.600 -0.017 0.000 1.023 147 S CA 1.315 59.520 58.200 0.009 0.000 0.991 147 S CB -1.403 61.820 63.200 0.038 0.000 0.792 147 S HN 0.158 nan 8.310 nan 0.000 0.488 148 A N 1.424 124.223 122.820 -0.035 0.000 2.259 148 A HA 0.524 4.846 4.320 0.004 0.000 0.208 148 A C 1.271 178.829 177.584 -0.043 0.000 1.201 148 A CA 0.184 52.207 52.037 -0.023 0.000 0.824 148 A CB -1.277 17.722 19.000 -0.002 0.000 0.838 148 A HN 0.723 nan 8.150 nan 0.000 0.485 149 G N -0.205 108.551 108.800 -0.074 0.000 2.187 149 G HA2 0.450 4.412 3.960 0.004 0.000 0.239 149 G HA3 0.450 4.412 3.960 0.004 0.000 0.239 149 G C -0.010 174.797 174.900 -0.155 0.000 1.200 149 G CA 0.607 45.632 45.100 -0.126 0.000 0.888 149 G HN 1.384 nan 8.290 nan 0.000 0.482 150 A N 2.408 125.116 122.820 -0.187 0.000 2.532 150 A HA 0.614 4.936 4.320 0.004 0.000 0.296 150 A C -0.576 176.930 177.584 -0.131 0.000 1.058 150 A CA -0.828 51.109 52.037 -0.166 0.000 0.729 150 A CB 0.786 19.759 19.000 -0.045 0.000 1.285 150 A HN 0.542 nan 8.150 nan 0.000 0.396 151 F N 1.639 121.593 119.950 0.006 0.000 2.490 151 F HA 0.342 4.873 4.527 0.005 0.000 0.336 151 F C 1.630 177.435 175.800 0.008 0.000 1.178 151 F CA 0.474 58.477 58.000 0.006 0.000 1.301 151 F CB 0.601 39.606 39.000 0.008 0.000 1.175 151 F HN 0.605 nan 8.300 nan 0.000 0.593 152 R N 1.153 121.792 120.500 0.232 0.000 2.811 152 R HA -0.031 4.312 4.340 0.004 0.000 0.265 152 R C 0.972 177.334 176.300 0.103 0.000 1.026 152 R CA 0.241 56.412 56.100 0.119 0.000 1.142 152 R CB 0.256 30.604 30.300 0.081 0.000 1.027 152 R HN 0.675 nan 8.270 nan 0.000 0.465 153 D N 0.634 121.073 120.400 0.064 0.000 2.149 153 D HA -0.170 4.473 4.640 0.004 0.000 0.201 153 D C 0.717 177.039 176.300 0.037 0.000 0.972 153 D CA 1.244 55.274 54.000 0.050 0.000 0.835 153 D CB -0.314 40.507 40.800 0.034 0.000 0.966 153 D HN 0.625 nan 8.370 nan 0.000 0.476 154 D N 0.321 120.737 120.400 0.027 0.000 2.324 154 D HA -0.056 4.587 4.640 0.004 0.000 0.235 154 D C 1.486 177.794 176.300 0.013 0.000 1.095 154 D CA 0.268 54.275 54.000 0.013 0.000 0.871 154 D CB 0.063 40.863 40.800 -0.000 0.000 0.906 154 D HN 0.377 nan 8.370 nan 0.000 0.522 155 V N -4.109 115.824 119.914 0.030 0.000 3.432 155 V HA 0.334 4.457 4.120 0.004 0.000 0.298 155 V C 1.867 177.973 176.094 0.020 0.000 1.464 155 V CA -0.483 61.842 62.300 0.041 0.000 1.046 155 V CB 0.286 32.135 31.823 0.042 0.000 0.887 155 V HN -0.101 nan 8.190 nan 0.000 0.441 156 R N 1.482 121.986 120.500 0.008 0.000 2.073 156 R HA 0.001 4.343 4.340 0.004 0.000 0.234 156 R C 2.404 178.683 176.300 -0.034 0.000 1.134 156 R CA 1.708 57.794 56.100 -0.024 0.000 0.952 156 R CB -1.268 29.042 30.300 0.017 0.000 0.850 156 R HN 0.577 nan 8.270 nan 0.000 0.433 157 S N 0.617 116.317 115.700 0.000 0.000 2.420 157 S HA -0.187 4.286 4.470 0.004 0.000 0.237 157 S C 1.621 176.226 174.600 0.008 0.000 1.023 157 S CA 1.422 59.623 58.200 0.001 0.000 0.991 157 S CB -0.309 62.898 63.200 0.012 0.000 0.792 157 S HN 0.431 nan 8.310 nan 0.000 0.488 158 Y N 1.235 121.472 120.300 -0.104 0.000 2.269 158 Y HA 0.202 4.755 4.550 0.004 0.000 0.294 158 Y C 1.737 177.548 175.900 -0.148 0.000 1.120 158 Y CA 0.825 58.850 58.100 -0.125 0.000 1.159 158 Y CB -0.369 38.009 38.460 -0.136 0.000 1.024 158 Y HN 0.114 nan 8.280 nan 0.000 0.532 159 L N 0.108 121.084 121.223 -0.411 0.000 2.068 159 L HA -0.187 4.156 4.340 0.004 0.000 0.204 159 L C 2.201 178.855 176.870 -0.360 0.000 1.076 159 L CA 1.036 55.548 54.840 -0.546 0.000 0.753 159 L CB -0.686 41.012 42.059 -0.601 0.000 0.910 159 L HN 0.247 nan 8.230 nan 0.000 0.439 160 N N 0.353 118.921 118.700 -0.221 0.000 2.064 160 N HA -0.221 4.522 4.740 0.004 0.000 0.200 160 N C -0.684 174.761 175.510 -0.108 0.000 1.028 160 N CA 1.985 54.961 53.050 -0.123 0.000 0.880 160 N CB -1.929 36.518 38.487 -0.066 0.000 1.062 160 N HN 0.242 nan 8.380 nan 0.000 0.454 161 P HA -0.066 nan 4.420 nan 0.000 0.216 161 P C 1.640 178.895 177.300 -0.076 0.000 1.150 161 P CA 0.980 64.029 63.100 -0.084 0.000 0.843 161 P CB -0.028 31.610 31.700 -0.104 0.000 0.787 162 I N -1.752 118.711 120.570 -0.177 0.000 2.353 162 I HA -0.177 3.996 4.170 0.004 0.000 0.248 162 I C 2.225 178.318 176.117 -0.041 0.000 1.119 162 I CA 1.136 62.351 61.300 -0.142 0.000 1.417 162 I CB -0.458 37.348 38.000 -0.323 0.000 1.078 162 I HN -0.115 nan 8.210 nan 0.000 0.421 163 I N 0.488 121.003 120.570 -0.091 0.000 2.179 163 I HA -0.279 3.893 4.170 0.004 0.000 0.242 163 I C 2.795 178.913 176.117 0.003 0.000 1.088 163 I CA 1.347 62.624 61.300 -0.037 0.000 1.357 163 I CB -0.387 37.590 38.000 -0.038 0.000 1.051 163 I HN 0.137 nan 8.210 nan 0.000 0.409 164 R N 0.171 120.676 120.500 0.008 0.000 2.103 164 R HA -0.243 4.099 4.340 0.004 0.000 0.234 164 R C 2.390 178.707 176.300 0.028 0.000 1.132 164 R CA 2.229 58.340 56.100 0.019 0.000 0.925 164 R CB -0.987 29.328 30.300 0.026 0.000 0.842 164 R HN 0.212 nan 8.270 nan 0.000 0.430 165 F N 1.929 121.834 119.950 -0.076 0.000 2.048 165 F HA -0.313 4.217 4.527 0.004 0.000 0.296 165 F C 2.147 177.889 175.800 -0.096 0.000 1.109 165 F CA 1.797 59.744 58.000 -0.088 0.000 1.214 165 F CB -0.584 38.355 39.000 -0.101 0.000 0.963 165 F HN -0.026 nan 8.300 nan 0.000 0.491 166 L N -0.562 120.620 121.223 -0.069 0.000 2.081 166 L HA -0.298 4.044 4.340 0.004 0.000 0.212 166 L C 2.509 179.283 176.870 -0.162 0.000 1.080 166 L CA 1.627 56.381 54.840 -0.144 0.000 0.754 166 L CB -0.944 41.110 42.059 -0.008 0.000 0.893 166 L HN 0.186 nan 8.230 nan 0.000 0.433 167 S N -0.213 115.427 115.700 -0.100 0.000 2.356 167 S HA -0.193 4.280 4.470 0.004 0.000 0.223 167 S C 2.185 176.718 174.600 -0.113 0.000 1.032 167 S CA 1.557 59.713 58.200 -0.073 0.000 1.005 167 S CB -0.377 62.802 63.200 -0.034 0.000 0.867 167 S HN 0.635 nan 8.310 nan 0.000 0.449 168 S N 3.167 118.772 115.700 -0.159 0.000 2.359 168 S HA -0.130 4.342 4.470 0.004 0.000 0.224 168 S C 1.883 176.360 174.600 -0.206 0.000 1.035 168 S CA 1.489 59.591 58.200 -0.165 0.000 1.018 168 S CB -1.054 62.044 63.200 -0.171 0.000 0.876 168 S HN 0.742 nan 8.310 nan 0.000 0.448 169 I N -1.563 118.783 120.570 -0.373 0.000 3.646 169 I HA 0.313 4.485 4.170 0.004 0.000 0.301 169 I C 0.248 176.265 176.117 -0.167 0.000 1.276 169 I CA -0.308 60.794 61.300 -0.329 0.000 1.254 169 I CB -0.670 36.916 38.000 -0.688 0.000 1.020 169 I HN 0.061 nan 8.210 nan 0.000 0.473 170 R N 1.280 121.700 120.500 -0.132 0.000 3.188 170 R HA -0.118 4.224 4.340 0.004 0.000 0.247 170 R C -0.540 175.749 176.300 -0.019 0.000 0.918 170 R CA 0.451 56.520 56.100 -0.051 0.000 0.629 170 R CB -2.000 28.293 30.300 -0.012 0.000 1.087 170 R HN 0.508 nan 8.270 nan 0.000 0.462 171 S N 0.523 116.197 115.700 -0.044 0.000 2.537 171 S HA 0.616 5.088 4.470 0.004 0.000 0.301 171 S C -1.889 172.724 174.600 0.022 0.000 1.092 171 S CA -1.225 56.987 58.200 0.019 0.000 1.048 171 S CB 2.050 65.245 63.200 -0.008 0.000 1.053 171 S HN 0.174 nan 8.310 nan 0.000 0.501 172 P HA 0.366 nan 4.420 nan 0.000 0.278 172 P C -1.069 176.199 177.300 -0.053 0.000 1.266 172 P CA -0.686 62.411 63.100 -0.004 0.000 0.807 172 P CB 0.606 32.290 31.700 -0.026 0.000 1.094 173 L N 0.722 121.926 121.223 -0.031 0.000 2.360 173 L HA 0.482 4.824 4.340 0.004 0.000 0.271 173 L C -0.930 175.893 176.870 -0.079 0.000 1.057 173 L CA -0.660 54.158 54.840 -0.037 0.000 0.803 173 L CB 0.490 42.553 42.059 0.007 0.000 1.207 173 L HN 0.123 nan 8.230 nan 0.000 0.445 174 L N 3.806 124.982 121.223 -0.079 0.000 2.346 174 L HA 0.887 5.229 4.340 0.004 0.000 0.274 174 L C -0.567 176.284 176.870 -0.031 0.000 1.007 174 L CA -0.198 54.593 54.840 -0.083 0.000 0.818 174 L CB 1.644 43.636 42.059 -0.111 0.000 1.284 174 L HN 0.797 nan 8.230 nan 0.000 0.424 175 A N 2.169 124.980 122.820 -0.016 0.000 2.459 175 A HA 0.722 5.044 4.320 0.004 0.000 0.296 175 A C -1.240 176.359 177.584 0.024 0.000 1.039 175 A CA -0.769 51.267 52.037 -0.001 0.000 0.698 175 A CB 0.891 19.870 19.000 -0.035 0.000 1.261 175 A HN 0.587 nan 8.150 nan 0.000 0.405 176 N N 1.630 120.359 118.700 0.049 0.000 2.422 176 N HA 0.508 5.250 4.740 0.004 0.000 0.264 176 N C -0.847 174.708 175.510 0.075 0.000 1.063 176 N CA 0.180 53.278 53.050 0.081 0.000 0.959 176 N CB 0.762 39.335 38.487 0.143 0.000 1.087 176 N HN 0.572 nan 8.380 nan 0.000 0.483 177 I N 2.443 123.005 120.570 -0.015 0.000 2.418 177 I HA 0.259 4.431 4.170 0.004 0.000 0.287 177 I C -0.939 175.151 176.117 -0.046 0.000 1.008 177 I CA -0.750 60.554 61.300 0.007 0.000 1.104 177 I CB 1.079 39.028 38.000 -0.085 0.000 1.264 177 I HN 0.340 nan 8.210 nan 0.000 0.438 178 Y N 6.652 127.035 120.300 0.138 0.000 2.749 178 Y HA 0.311 4.863 4.550 0.004 0.000 0.343 178 Y C -1.848 174.087 175.900 0.058 0.000 1.015 178 Y CA -1.735 56.459 58.100 0.157 0.000 1.270 178 Y CB 1.084 39.727 38.460 0.306 0.000 1.097 178 Y HN 0.443 nan 8.280 nan 0.000 0.571 179 P HA -0.222 nan 4.420 nan 0.000 0.226 179 P C 1.160 178.381 177.300 -0.131 0.000 1.146 179 P CA 1.300 64.408 63.100 0.014 0.000 0.773 179 P CB 0.007 31.729 31.700 0.037 0.000 0.772 180 Y N -1.009 118.979 120.300 -0.521 0.000 2.269 180 Y HA -0.054 4.499 4.550 0.004 0.000 0.294 180 Y C 1.837 177.413 175.900 -0.540 0.000 1.120 180 Y CA 1.168 58.624 58.100 -1.072 0.000 1.159 180 Y CB -0.851 36.502 38.460 -1.845 0.000 1.024 180 Y HN -0.224 nan 8.280 nan 0.000 0.532 181 F N 0.658 120.357 119.950 -0.418 0.000 2.216 181 F HA -0.150 4.379 4.527 0.003 0.000 0.300 181 F C 2.443 178.091 175.800 -0.254 0.000 1.085 181 F CA 1.840 59.595 58.000 -0.408 0.000 1.326 181 F CB -1.179 37.717 39.000 -0.174 0.000 1.027 181 F HN -0.002 nan 8.300 nan 0.000 0.497 182 T N -0.983 113.590 114.554 0.031 0.000 2.746 182 T HA -0.267 4.086 4.350 0.004 0.000 0.267 182 T C 1.700 176.428 174.700 0.047 0.000 1.039 182 T CA 1.679 63.810 62.100 0.051 0.000 1.142 182 T CB -0.643 68.279 68.868 0.090 0.000 0.866 182 T HN 0.329 nan 8.240 nan 0.000 0.444 183 Y N 1.994 122.229 120.300 -0.107 0.000 2.153 183 Y HA 0.123 4.675 4.550 0.004 0.000 0.289 183 Y C 2.557 178.462 175.900 0.008 0.000 1.127 183 Y CA 0.752 58.841 58.100 -0.019 0.000 1.131 183 Y CB -0.874 37.600 38.460 0.024 0.000 0.995 183 Y HN 0.157 nan 8.280 nan 0.000 0.505 184 A N 0.068 122.757 122.820 -0.219 0.000 1.986 184 A HA -0.154 4.168 4.320 0.004 0.000 0.220 184 A C 2.407 179.917 177.584 -0.122 0.000 1.171 184 A CA 1.900 53.876 52.037 -0.101 0.000 0.640 184 A CB -1.647 17.150 19.000 -0.339 0.000 0.811 184 A HN 0.616 nan 8.150 nan 0.000 0.451 185 G N -1.618 107.105 108.800 -0.129 0.000 2.453 185 G HA2 -0.046 3.917 3.960 0.004 0.000 0.215 185 G HA3 -0.046 3.917 3.960 0.004 0.000 0.215 185 G C 0.779 175.591 174.900 -0.146 0.000 1.147 185 G CA 0.652 45.682 45.100 -0.116 0.000 0.802 185 G HN 0.485 nan 8.290 nan 0.000 0.535 186 N N 0.092 118.702 118.700 -0.150 0.000 2.752 186 N HA 0.189 4.932 4.740 0.004 0.000 0.260 186 N C -2.213 173.195 175.510 -0.169 0.000 1.562 186 N CA -1.160 51.807 53.050 -0.139 0.000 0.788 186 N CB 1.850 40.294 38.487 -0.071 0.000 1.192 186 N HN 0.014 nan 8.380 nan 0.000 0.503 187 P HA 0.020 nan 4.420 nan 0.000 0.242 187 P C 0.874 178.141 177.300 -0.056 0.000 1.197 187 P CA 0.304 63.215 63.100 -0.315 0.000 0.765 187 P CB 0.553 32.021 31.700 -0.387 0.000 0.936 188 R N 0.013 120.474 120.500 -0.065 0.000 2.156 188 R HA 0.058 4.400 4.340 0.004 0.000 0.207 188 R C 1.262 177.558 176.300 -0.006 0.000 1.040 188 R CA 0.926 57.011 56.100 -0.025 0.000 1.013 188 R CB -0.666 29.604 30.300 -0.050 0.000 0.931 188 R HN 0.203 nan 8.270 nan 0.000 0.465 189 D N -0.042 120.348 120.400 -0.016 0.000 2.338 189 D HA 0.086 4.728 4.640 0.004 0.000 0.208 189 D C 0.407 176.706 176.300 -0.002 0.000 0.997 189 D CA 0.444 54.427 54.000 -0.029 0.000 0.880 189 D CB 0.580 41.343 40.800 -0.062 0.000 0.980 189 D HN -0.014 nan 8.370 nan 0.000 0.509 190 I N 2.136 122.763 120.570 0.096 0.000 2.307 190 I HA 0.137 4.310 4.170 0.004 0.000 0.289 190 I C 0.656 177.013 176.117 0.400 0.000 1.021 190 I CA -0.698 60.749 61.300 0.245 0.000 1.224 190 I CB 0.597 38.846 38.000 0.415 0.000 1.376 190 I HN -0.177 nan 8.210 nan 0.000 0.470 191 S N 5.971 121.834 115.700 0.272 0.000 2.576 191 S HA 0.257 4.730 4.470 0.004 0.000 0.276 191 S C 1.194 175.919 174.600 0.208 0.000 1.339 191 S CA -0.558 57.803 58.200 0.268 0.000 1.039 191 S CB 1.648 64.944 63.200 0.159 0.000 0.902 191 S HN 0.648 nan 8.310 nan 0.000 0.516 192 L N 2.288 123.563 121.223 0.086 0.000 2.012 192 L HA 0.010 4.353 4.340 0.004 0.000 0.210 192 L C -0.728 176.050 176.870 -0.153 0.000 1.073 192 L CA 1.345 56.031 54.840 -0.255 0.000 0.748 192 L CB -1.286 40.692 42.059 -0.136 0.000 0.891 192 L HN 0.564 nan 8.230 nan 0.000 0.431 193 P HA -0.257 nan 4.420 nan 0.000 0.216 193 P C 1.116 178.420 177.300 0.006 0.000 1.150 193 P CA 1.504 64.596 63.100 -0.013 0.000 0.843 193 P CB -0.177 31.544 31.700 0.035 0.000 0.787 194 Y N 0.421 120.684 120.300 -0.062 0.000 2.293 194 Y HA -0.091 4.461 4.550 0.003 0.000 0.291 194 Y C 2.275 178.108 175.900 -0.112 0.000 1.137 194 Y CA 1.376 59.440 58.100 -0.061 0.000 1.202 194 Y CB -0.834 37.626 38.460 0.001 0.000 0.990 194 Y HN -0.114 nan 8.280 nan 0.000 0.537 195 A N -0.421 122.321 122.820 -0.129 0.000 1.970 195 A HA 0.036 4.359 4.320 0.004 0.000 0.216 195 A C 1.770 179.258 177.584 -0.159 0.000 1.170 195 A CA 1.216 53.166 52.037 -0.145 0.000 0.645 195 A CB -0.628 18.379 19.000 0.012 0.000 0.816 195 A HN 0.446 nan 8.150 nan 0.000 0.447 196 L N -1.936 119.185 121.223 -0.170 0.000 2.741 196 L HA 0.305 4.647 4.340 0.004 0.000 0.237 196 L C -0.265 176.677 176.870 0.120 0.000 1.178 196 L CA -0.225 54.591 54.840 -0.041 0.000 0.973 196 L CB -0.135 41.792 42.059 -0.220 0.000 1.255 196 L HN 0.349 nan 8.230 nan 0.000 0.498 197 F N -0.546 119.346 119.950 -0.097 0.000 3.034 197 F HA -0.291 4.238 4.527 0.004 0.000 0.286 197 F C 1.480 177.225 175.800 -0.092 0.000 0.804 197 F CA 1.172 59.096 58.000 -0.127 0.000 1.161 197 F CB -2.160 36.737 39.000 -0.171 0.000 1.317 197 F HN 0.283 nan 8.300 nan 0.000 0.453 198 T N -4.725 109.855 114.554 0.044 0.000 3.134 198 T HA 0.306 4.658 4.350 0.004 0.000 0.260 198 T C 0.501 175.214 174.700 0.021 0.000 1.027 198 T CA 0.406 62.519 62.100 0.022 0.000 0.913 198 T CB 0.551 69.410 68.868 -0.015 0.000 1.046 198 T HN 0.276 nan 8.240 nan 0.000 0.553 199 S N 3.271 118.989 115.700 0.029 0.000 2.465 199 S HA 0.337 4.809 4.470 0.004 0.000 0.279 199 S C -0.757 173.867 174.600 0.039 0.000 1.201 199 S CA -1.443 56.783 58.200 0.043 0.000 1.053 199 S CB 1.079 64.323 63.200 0.074 0.000 0.953 199 S HN 0.218 nan 8.310 nan 0.000 0.488 200 P HA -0.020 nan 4.420 nan 0.000 0.217 200 P C 0.375 177.693 177.300 0.029 0.000 1.151 200 P CA 0.559 63.677 63.100 0.031 0.000 0.828 200 P CB -0.051 31.666 31.700 0.029 0.000 0.788 201 S N -0.031 115.689 115.700 0.033 0.000 2.747 201 S HA 0.461 4.933 4.470 0.004 0.000 0.300 201 S C 0.280 174.870 174.600 -0.017 0.000 1.121 201 S CA -0.849 57.365 58.200 0.024 0.000 0.995 201 S CB 1.325 64.559 63.200 0.058 0.000 1.113 201 S HN 0.077 nan 8.310 nan 0.000 0.547 202 V N 0.085 119.935 119.914 -0.106 0.000 2.924 202 V HA 0.460 4.582 4.120 0.004 0.000 0.305 202 V C 0.390 176.375 176.094 -0.182 0.000 1.073 202 V CA 0.018 62.157 62.300 -0.268 0.000 1.098 202 V CB 0.845 32.195 31.823 -0.788 0.000 1.000 202 V HN 0.800 nan 8.190 nan 0.000 0.484 203 V N 3.081 122.922 119.914 -0.123 0.000 3.090 203 V HA 0.257 4.379 4.120 0.004 0.000 0.237 203 V C 0.527 176.564 176.094 -0.095 0.000 1.209 203 V CA 0.592 62.859 62.300 -0.055 0.000 1.209 203 V CB 0.966 32.817 31.823 0.046 0.000 0.971 203 V HN 0.689 nan 8.190 nan 0.000 0.477 204 V N 0.789 120.671 119.914 -0.052 0.000 2.350 204 V HA 0.373 4.496 4.120 0.004 0.000 0.285 204 V C -1.121 174.968 176.094 -0.007 0.000 1.014 204 V CA -0.763 61.561 62.300 0.040 0.000 0.831 204 V CB 1.141 33.035 31.823 0.119 0.000 1.000 204 V HN 0.473 nan 8.190 nan 0.000 0.433 205 W N 3.081 124.442 121.300 0.101 0.000 2.272 205 W HA 0.447 5.107 4.660 0.001 0.000 0.318 205 W C 0.455 176.997 176.519 0.038 0.000 1.255 205 W CA -0.100 57.285 57.345 0.068 0.000 1.200 205 W CB 0.794 30.283 29.460 0.048 0.000 1.170 205 W HN 0.431 nan 8.180 nan 0.000 0.549 206 D N 2.443 123.026 120.400 0.305 0.000 2.552 206 D HA 0.267 4.910 4.640 0.004 0.000 0.285 206 D C 0.865 177.270 176.300 0.175 0.000 1.206 206 D CA 0.685 54.801 54.000 0.193 0.000 0.826 206 D CB 0.133 41.091 40.800 0.264 0.000 1.179 206 D HN 0.570 nan 8.370 nan 0.000 0.508 207 G N 2.783 111.684 108.800 0.170 0.000 2.634 207 G HA2 -0.417 3.545 3.960 0.004 0.000 0.318 207 G HA3 -0.417 3.545 3.960 0.004 0.000 0.318 207 G C 1.078 176.067 174.900 0.149 0.000 1.207 207 G CA 0.489 45.658 45.100 0.116 0.000 0.987 207 G HN 0.446 nan 8.290 nan 0.000 0.547 208 Q N 1.055 120.916 119.800 0.101 0.000 2.119 208 Q HA 0.041 4.384 4.340 0.004 0.000 0.201 208 Q C 1.928 177.992 176.000 0.107 0.000 0.972 208 Q CA 1.180 57.040 55.803 0.095 0.000 0.847 208 Q CB -0.098 28.669 28.738 0.049 0.000 0.903 208 Q HN 0.651 nan 8.270 nan 0.000 0.433 209 R N -0.374 120.153 120.500 0.044 0.000 2.531 209 R HA 0.468 4.811 4.340 0.004 0.000 0.273 209 R C 0.127 176.329 176.300 -0.163 0.000 1.070 209 R CA 0.178 56.206 56.100 -0.120 0.000 1.112 209 R CB 0.787 30.938 30.300 -0.248 0.000 1.049 209 R HN 0.055 nan 8.270 nan 0.000 0.508 210 G N 1.956 110.504 108.800 -0.421 0.000 2.737 210 G HA2 0.371 4.333 3.960 0.004 0.000 0.290 210 G HA3 0.371 4.333 3.960 0.004 0.000 0.290 210 G C -1.480 173.098 174.900 -0.537 0.000 1.482 210 G CA -0.418 44.336 45.100 -0.578 0.000 1.017 210 G HN 0.379 nan 8.290 nan 0.000 0.529 211 Y N 1.566 121.746 120.300 -0.200 0.000 2.327 211 Y HA 0.320 4.872 4.550 0.003 0.000 0.336 211 Y C 1.565 177.447 175.900 -0.029 0.000 1.035 211 Y CA -0.415 57.649 58.100 -0.061 0.000 1.165 211 Y CB 2.226 40.696 38.460 0.017 0.000 1.181 211 Y HN 0.483 nan 8.280 nan 0.000 0.494 212 K N 1.672 122.131 120.400 0.098 0.000 2.308 212 K HA 0.064 4.386 4.320 0.004 0.000 0.197 212 K C -0.309 176.271 176.600 -0.034 0.000 1.049 212 K CA 0.406 56.728 56.287 0.060 0.000 0.991 212 K CB 0.204 32.718 32.500 0.023 0.000 0.836 212 K HN 0.754 nan 8.250 nan 0.000 0.500 213 N N -0.701 117.870 118.700 -0.215 0.000 2.312 213 N HA 0.109 4.851 4.740 0.004 0.000 0.296 213 N C 0.288 175.289 175.510 -0.849 0.000 1.193 213 N CA -0.643 52.001 53.050 -0.676 0.000 0.773 213 N CB 1.055 39.037 38.487 -0.842 0.000 1.435 213 N HN -0.257 nan 8.380 nan 0.000 0.484 214 L N 0.261 120.791 121.223 -1.156 0.000 2.131 214 L HA 0.151 4.493 4.340 0.004 0.000 0.210 214 L C 1.457 178.176 176.870 -0.253 0.000 1.092 214 L CA 1.474 55.897 54.840 -0.696 0.000 0.759 214 L CB -0.948 40.857 42.059 -0.424 0.000 0.903 214 L HN 0.776 nan 8.230 nan 0.000 0.435 215 F N 0.644 120.365 119.950 -0.382 0.000 2.046 215 F HA -0.281 4.248 4.527 0.004 0.000 0.297 215 F C 2.310 178.083 175.800 -0.044 0.000 1.123 215 F CA 2.259 60.186 58.000 -0.121 0.000 1.199 215 F CB -0.439 38.555 39.000 -0.011 0.000 0.972 215 F HN 0.196 nan 8.300 nan 0.000 0.474 216 D N 0.360 120.873 120.400 0.188 0.000 2.133 216 D HA -0.217 4.426 4.640 0.004 0.000 0.195 216 D C 2.305 178.589 176.300 -0.028 0.000 0.997 216 D CA 1.574 55.718 54.000 0.240 0.000 0.840 216 D CB -0.707 40.355 40.800 0.438 0.000 0.947 216 D HN 0.411 nan 8.370 nan 0.000 0.452 217 A N 0.474 123.174 122.820 -0.200 0.000 1.873 217 A HA -0.148 4.175 4.320 0.004 0.000 0.215 217 A C 2.421 179.808 177.584 -0.329 0.000 1.186 217 A CA 2.149 53.883 52.037 -0.505 0.000 0.616 217 A CB -0.878 17.980 19.000 -0.235 0.000 0.823 217 A HN 0.216 nan 8.150 nan 0.000 0.442 218 T N 0.286 114.709 114.554 -0.218 0.000 2.674 218 T HA -0.134 4.219 4.350 0.004 0.000 0.265 218 T C 1.868 176.414 174.700 -0.256 0.000 1.039 218 T CA 1.499 63.480 62.100 -0.198 0.000 1.150 218 T CB -0.456 68.311 68.868 -0.168 0.000 0.864 218 T HN 0.288 nan 8.240 nan 0.000 0.427 219 L N 2.011 123.028 121.223 -0.344 0.000 1.989 219 L HA -0.101 4.242 4.340 0.004 0.000 0.211 219 L C 1.726 178.447 176.870 -0.248 0.000 1.071 219 L CA 1.938 56.551 54.840 -0.378 0.000 0.749 219 L CB -1.171 40.617 42.059 -0.452 0.000 0.890 219 L HN 0.076 nan 8.230 nan 0.000 0.431 220 D N -0.465 119.885 120.400 -0.084 0.000 2.263 220 D HA -0.097 4.546 4.640 0.004 0.000 0.208 220 D C 2.127 178.412 176.300 -0.025 0.000 0.971 220 D CA 1.180 55.227 54.000 0.079 0.000 0.867 220 D CB -0.001 40.867 40.800 0.113 0.000 0.929 220 D HN 0.535 nan 8.370 nan 0.000 0.492 221 A N 0.115 122.845 122.820 -0.151 0.000 1.897 221 A HA -0.072 4.250 4.320 0.004 0.000 0.215 221 A C 2.042 179.513 177.584 -0.188 0.000 1.181 221 A CA 0.658 52.601 52.037 -0.155 0.000 0.620 221 A CB -0.618 18.283 19.000 -0.165 0.000 0.821 221 A HN 0.261 nan 8.150 nan 0.000 0.443 222 L N -1.264 119.820 121.223 -0.232 0.000 2.012 222 L HA -0.183 4.159 4.340 0.004 0.000 0.210 222 L C 2.268 179.009 176.870 -0.215 0.000 1.073 222 L CA 2.041 56.705 54.840 -0.293 0.000 0.748 222 L CB -0.974 40.906 42.059 -0.298 0.000 0.891 222 L HN 0.450 nan 8.230 nan 0.000 0.431 223 Y N -0.155 120.079 120.300 -0.111 0.000 2.165 223 Y HA -0.216 4.337 4.550 0.005 0.000 0.286 223 Y C 2.859 178.709 175.900 -0.084 0.000 1.155 223 Y CA 1.493 59.556 58.100 -0.062 0.000 1.164 223 Y CB -1.074 37.372 38.460 -0.023 0.000 0.978 223 Y HN 0.250 nan 8.280 nan 0.000 0.513 224 S N -0.534 115.197 115.700 0.052 0.000 2.402 224 S HA -0.126 4.347 4.470 0.004 0.000 0.229 224 S C 2.304 176.838 174.600 -0.110 0.000 1.021 224 S CA 0.778 58.968 58.200 -0.017 0.000 0.974 224 S CB -0.487 62.692 63.200 -0.034 0.000 0.800 224 S HN 0.494 nan 8.310 nan 0.000 0.484 225 A N 1.548 124.202 122.820 -0.278 0.000 1.898 225 A HA 0.065 4.388 4.320 0.004 0.000 0.216 225 A C 2.079 179.450 177.584 -0.355 0.000 1.181 225 A CA 0.955 52.642 52.037 -0.583 0.000 0.620 225 A CB -0.660 17.541 19.000 -1.332 0.000 0.819 225 A HN 0.433 nan 8.150 nan 0.000 0.442 226 L N -0.660 120.486 121.223 -0.129 0.000 2.046 226 L HA -0.199 4.144 4.340 0.004 0.000 0.208 226 L C 2.472 179.425 176.870 0.138 0.000 1.077 226 L CA 1.612 56.569 54.840 0.194 0.000 0.747 226 L CB -0.589 41.599 42.059 0.216 0.000 0.896 226 L HN 0.459 nan 8.230 nan 0.000 0.432 227 E N -0.261 119.987 120.200 0.079 0.000 2.333 227 E HA -0.174 4.178 4.350 0.004 0.000 0.198 227 E C 1.924 178.555 176.600 0.052 0.000 1.007 227 E CA 0.589 57.024 56.400 0.058 0.000 0.845 227 E CB 0.072 29.795 29.700 0.038 0.000 0.766 227 E HN 0.379 nan 8.360 nan 0.000 0.507 228 R N -0.523 120.009 120.500 0.052 0.000 2.334 228 R HA 0.206 4.548 4.340 0.004 0.000 0.216 228 R C 0.566 176.926 176.300 0.100 0.000 0.905 228 R CA 0.299 56.434 56.100 0.057 0.000 1.064 228 R CB 0.834 31.153 30.300 0.032 0.000 1.046 228 R HN -0.062 nan 8.270 nan 0.000 0.508 229 A N 0.290 123.194 122.820 0.140 0.000 2.674 229 A HA 0.230 4.553 4.320 0.004 0.000 0.286 229 A C 0.155 177.798 177.584 0.098 0.000 0.980 229 A CA -0.369 51.755 52.037 0.146 0.000 1.028 229 A CB 0.429 19.581 19.000 0.253 0.000 1.199 229 A HN 0.072 nan 8.150 nan 0.000 0.499 230 S N -1.034 114.712 115.700 0.076 0.000 3.698 230 S HA -0.179 4.293 4.470 0.004 0.000 0.338 230 S C 0.912 175.548 174.600 0.059 0.000 1.089 230 S CA 1.049 59.281 58.200 0.053 0.000 0.991 230 S CB -1.481 61.740 63.200 0.036 0.000 0.909 230 S HN 1.656 nan 8.310 nan 0.000 0.485 231 G N -0.568 108.283 108.800 0.086 0.000 3.969 231 G HA2 0.492 4.454 3.960 0.004 0.000 0.291 231 G HA3 0.492 4.454 3.960 0.004 0.000 0.291 231 G C 0.936 175.893 174.900 0.095 0.000 1.016 231 G CA 0.543 45.699 45.100 0.094 0.000 0.819 231 G HN 0.638 nan 8.290 nan 0.000 0.493 232 G N 1.658 110.499 108.800 0.068 0.000 2.442 232 G HA2 -0.229 3.734 3.960 0.004 0.000 0.219 232 G HA3 -0.229 3.734 3.960 0.004 0.000 0.219 232 G C 2.093 177.013 174.900 0.033 0.000 1.141 232 G CA 1.814 46.942 45.100 0.047 0.000 0.763 232 G HN 0.675 nan 8.290 nan 0.000 0.554 233 S N 0.042 115.760 115.700 0.031 0.000 2.442 233 S HA 0.110 4.583 4.470 0.004 0.000 0.236 233 S C 1.176 175.799 174.600 0.038 0.000 1.007 233 S CA 0.058 58.271 58.200 0.022 0.000 0.965 233 S CB -0.348 62.861 63.200 0.015 0.000 0.773 233 S HN 0.242 nan 8.310 nan 0.000 0.504 234 L N 1.768 123.031 121.223 0.067 0.000 2.461 234 L HA 0.299 4.642 4.340 0.004 0.000 0.272 234 L C 0.665 177.627 176.870 0.153 0.000 1.197 234 L CA -0.001 54.896 54.840 0.095 0.000 0.836 234 L CB 0.406 42.529 42.059 0.106 0.000 1.105 234 L HN 0.367 nan 8.230 nan 0.000 0.477 235 E N 1.500 121.790 120.200 0.150 0.000 2.212 235 E HA 0.482 4.834 4.350 0.004 0.000 0.270 235 E C -1.588 175.134 176.600 0.203 0.000 0.956 235 E CA -0.714 55.811 56.400 0.210 0.000 0.825 235 E CB 2.246 32.031 29.700 0.143 0.000 1.167 235 E HN 0.267 nan 8.360 nan 0.000 0.400 236 V N 3.294 123.359 119.914 0.251 0.000 2.513 236 V HA 0.309 4.431 4.120 0.004 0.000 0.299 236 V C -0.472 175.666 176.094 0.073 0.000 1.035 236 V CA -0.733 61.600 62.300 0.055 0.000 0.889 236 V CB 1.802 33.493 31.823 -0.220 0.000 0.988 236 V HN 0.483 nan 8.190 nan 0.000 0.440 237 V N 5.485 125.409 119.914 0.017 0.000 2.350 237 V HA 0.279 4.401 4.120 0.004 0.000 0.285 237 V C -0.021 176.121 176.094 0.081 0.000 1.014 237 V CA -0.623 61.714 62.300 0.062 0.000 0.831 237 V CB 1.837 33.617 31.823 -0.072 0.000 1.000 237 V HN 0.622 nan 8.190 nan 0.000 0.433 238 V N 5.316 125.328 119.914 0.164 0.000 2.377 238 V HA 0.029 4.152 4.120 0.004 0.000 0.254 238 V C 1.631 177.876 176.094 0.251 0.000 1.060 238 V CA 0.844 63.248 62.300 0.174 0.000 1.068 238 V CB 0.627 32.607 31.823 0.262 0.000 1.113 238 V HN 1.097 nan 8.190 nan 0.000 0.484 239 S N 2.798 118.589 115.700 0.152 0.000 2.515 239 S HA 0.086 4.558 4.470 0.004 0.000 0.231 239 S C 0.519 175.249 174.600 0.217 0.000 0.987 239 S CA 0.260 58.535 58.200 0.125 0.000 0.936 239 S CB 0.079 63.278 63.200 -0.002 0.000 0.766 239 S HN 0.783 nan 8.310 nan 0.000 0.528 240 E N 0.016 120.326 120.200 0.183 0.000 2.307 240 E HA 0.525 4.877 4.350 0.004 0.000 0.280 240 E C -1.863 174.646 176.600 -0.152 0.000 0.900 240 E CA -0.292 56.199 56.400 0.152 0.000 0.790 240 E CB 2.154 31.937 29.700 0.139 0.000 1.261 240 E HN 0.156 nan 8.360 nan 0.000 0.405 241 S N 1.799 117.419 115.700 -0.132 0.000 2.563 241 S HA 0.818 5.290 4.470 0.004 0.000 0.279 241 S C -1.115 173.544 174.600 0.098 0.000 1.155 241 S CA -0.013 57.998 58.200 -0.316 0.000 0.928 241 S CB 1.505 64.772 63.200 0.113 0.000 1.107 241 S HN 0.709 nan 8.310 nan 0.000 0.462 242 G N 2.693 111.622 108.800 0.215 0.000 2.466 242 G HA2 0.481 4.443 3.960 0.004 0.000 0.291 242 G HA3 0.481 4.443 3.960 0.004 0.000 0.291 242 G C -2.412 172.920 174.900 0.719 0.000 1.460 242 G CA -0.561 44.934 45.100 0.658 0.000 0.791 242 G HN 0.563 nan 8.290 nan 0.000 0.505 243 W N 2.178 123.671 121.300 0.321 0.000 2.587 243 W HA 0.586 5.248 4.660 0.003 0.000 0.324 243 W C -2.474 173.783 176.519 -0.437 0.000 1.040 243 W CA -2.235 54.996 57.345 -0.191 0.000 1.222 243 W CB 2.470 31.791 29.460 -0.231 0.000 1.381 243 W HN 0.407 nan 8.180 nan 0.000 0.483 244 P HA 0.047 nan 4.420 nan 0.000 0.286 244 P C 0.613 177.678 177.300 -0.392 0.000 1.269 244 P CA 0.116 62.669 63.100 -0.911 0.000 0.787 244 P CB 1.597 32.453 31.700 -1.406 0.000 0.920 245 S N 2.525 118.041 115.700 -0.307 0.000 2.474 245 S HA 0.216 4.688 4.470 0.004 0.000 0.235 245 S C 0.774 175.143 174.600 -0.384 0.000 0.997 245 S CA 0.593 58.516 58.200 -0.461 0.000 0.949 245 S CB -0.404 62.208 63.200 -0.980 0.000 0.766 245 S HN 0.790 nan 8.310 nan 0.000 0.517 246 A N -1.841 120.776 122.820 -0.339 0.000 2.515 246 A HA 0.663 4.986 4.320 0.004 0.000 0.292 246 A C 0.560 177.967 177.584 -0.295 0.000 1.065 246 A CA -0.223 51.607 52.037 -0.345 0.000 0.641 246 A CB 0.003 18.712 19.000 -0.484 0.000 1.306 246 A HN 1.344 nan 8.150 nan 0.000 0.441 247 G N -1.659 107.055 108.800 -0.143 0.000 2.436 247 G HA2 0.490 4.453 3.960 0.004 0.000 0.204 247 G HA3 0.490 4.453 3.960 0.004 0.000 0.204 247 G C 0.551 175.517 174.900 0.111 0.000 1.026 247 G CA 1.209 46.339 45.100 0.050 0.000 0.658 247 G HN 2.617 nan 8.290 nan 0.000 0.499 248 A N -0.762 122.131 122.820 0.121 0.000 2.567 248 A HA 0.767 5.090 4.320 0.004 0.000 0.289 248 A C -0.433 177.293 177.584 0.238 0.000 1.177 248 A CA -0.133 52.022 52.037 0.197 0.000 0.694 248 A CB 0.432 19.583 19.000 0.250 0.000 1.292 248 A HN 1.624 nan 8.150 nan 0.000 0.425 249 F N 1.049 121.077 119.950 0.130 0.000 2.642 249 F HA 0.290 4.819 4.527 0.004 0.000 0.371 249 F C 1.350 177.307 175.800 0.261 0.000 1.120 249 F CA 1.473 59.555 58.000 0.136 0.000 1.331 249 F CB 0.163 39.197 39.000 0.056 0.000 1.044 249 F HN 2.084 nan 8.300 nan 0.000 0.594 250 A N 2.813 125.235 122.820 -0.663 0.000 3.420 250 A HA -0.185 4.137 4.320 0.004 0.000 0.269 250 A C 0.718 178.436 177.584 0.223 0.000 1.122 250 A CA 1.102 52.974 52.037 -0.276 0.000 1.023 250 A CB -2.542 16.364 19.000 -0.157 0.000 1.099 250 A HN 2.093 nan 8.150 nan 0.000 0.860 251 A N 0.592 123.484 122.820 0.119 0.000 2.415 251 A HA 0.615 4.937 4.320 0.004 0.000 0.309 251 A C 0.588 178.167 177.584 -0.009 0.000 1.356 251 A CA 0.990 53.034 52.037 0.012 0.000 0.998 251 A CB -0.395 18.556 19.000 -0.083 0.000 1.145 251 A HN 1.932 nan 8.150 nan 0.000 0.545 252 T N -1.814 112.732 114.554 -0.013 0.000 2.843 252 T HA 0.551 4.903 4.350 0.004 0.000 0.302 252 T C 0.326 174.992 174.700 -0.056 0.000 1.232 252 T CA -0.453 61.644 62.100 -0.005 0.000 1.009 252 T CB 0.533 69.417 68.868 0.026 0.000 1.254 252 T HN 0.136 nan 8.240 nan 0.000 0.504 253 F N 0.844 120.831 119.950 0.061 0.000 2.186 253 F HA 0.017 4.546 4.527 0.004 0.000 0.299 253 F C 2.050 177.875 175.800 0.042 0.000 1.090 253 F CA 1.361 59.461 58.000 0.168 0.000 1.307 253 F CB -0.218 38.886 39.000 0.174 0.000 1.019 253 F HN 0.583 nan 8.300 nan 0.000 0.489 254 D N -0.264 120.205 120.400 0.115 0.000 2.097 254 D HA -0.148 4.495 4.640 0.004 0.000 0.197 254 D C 1.983 178.148 176.300 -0.226 0.000 0.984 254 D CA 1.039 55.022 54.000 -0.029 0.000 0.826 254 D CB -0.540 40.245 40.800 -0.025 0.000 0.973 254 D HN 0.106 nan 8.370 nan 0.000 0.460 255 N N 0.436 118.939 118.700 -0.329 0.000 2.104 255 N HA -0.101 4.641 4.740 0.004 0.000 0.190 255 N C 1.931 176.899 175.510 -0.902 0.000 1.024 255 N CA 1.380 54.010 53.050 -0.700 0.000 0.853 255 N CB -0.667 37.354 38.487 -0.776 0.000 1.008 255 N HN 0.252 nan 8.380 nan 0.000 0.424 256 G N 1.218 109.607 108.800 -0.684 0.000 2.459 256 G HA2 -0.300 3.662 3.960 0.004 0.000 0.217 256 G HA3 -0.300 3.662 3.960 0.004 0.000 0.217 256 G C 1.602 175.944 174.900 -0.931 0.000 1.183 256 G CA 0.914 45.573 45.100 -0.735 0.000 0.776 256 G HN 0.338 nan 8.290 nan 0.000 0.552 257 R N -0.087 119.895 120.500 -0.864 0.000 2.105 257 R HA -0.088 4.254 4.340 0.004 0.000 0.239 257 R C 2.535 178.617 176.300 -0.363 0.000 1.135 257 R CA 2.043 57.808 56.100 -0.558 0.000 0.967 257 R CB -0.581 29.645 30.300 -0.122 0.000 0.861 257 R HN 0.359 nan 8.270 nan 0.000 0.442 258 T N 0.049 114.404 114.554 -0.333 0.000 2.668 258 T HA -0.181 4.171 4.350 0.004 0.000 0.262 258 T C 1.397 175.962 174.700 -0.225 0.000 1.045 258 T CA 1.450 63.397 62.100 -0.255 0.000 1.152 258 T CB -0.648 68.069 68.868 -0.251 0.000 0.864 258 T HN 0.343 nan 8.240 nan 0.000 0.419 259 Y N 2.023 122.097 120.300 -0.376 0.000 2.114 259 Y HA -0.133 4.419 4.550 0.003 0.000 0.282 259 Y C 2.049 177.877 175.900 -0.120 0.000 1.165 259 Y CA 1.147 59.146 58.100 -0.169 0.000 1.148 259 Y CB -0.682 37.695 38.460 -0.137 0.000 0.972 259 Y HN 0.125 nan 8.280 nan 0.000 0.504 260 L N -1.189 119.850 121.223 -0.308 0.000 2.056 260 L HA -0.194 4.148 4.340 0.004 0.000 0.207 260 L C 2.805 179.467 176.870 -0.347 0.000 1.078 260 L CA 1.578 56.224 54.840 -0.324 0.000 0.749 260 L CB -0.918 41.032 42.059 -0.183 0.000 0.901 260 L HN 0.229 nan 8.230 nan 0.000 0.433 261 S N 0.019 115.528 115.700 -0.319 0.000 2.368 261 S HA -0.164 4.308 4.470 0.004 0.000 0.225 261 S C 1.851 176.240 174.600 -0.352 0.000 1.030 261 S CA 1.438 59.463 58.200 -0.292 0.000 0.999 261 S CB -0.181 62.875 63.200 -0.240 0.000 0.844 261 S HN 0.419 nan 8.310 nan 0.000 0.459 262 N N 1.117 119.559 118.700 -0.430 0.000 2.171 262 N HA -0.028 4.714 4.740 0.004 0.000 0.184 262 N C 1.747 176.683 175.510 -0.957 0.000 1.021 262 N CA 1.161 53.853 53.050 -0.596 0.000 0.854 262 N CB -0.665 37.510 38.487 -0.519 0.000 0.994 262 N HN 0.378 nan 8.380 nan 0.000 0.426 263 L N 1.933 122.517 121.223 -1.066 0.000 2.042 263 L HA -0.061 4.281 4.340 0.004 0.000 0.210 263 L C 1.965 178.466 176.870 -0.615 0.000 1.076 263 L CA 1.314 55.521 54.840 -1.055 0.000 0.749 263 L CB -0.624 40.869 42.059 -0.943 0.000 0.893 263 L HN 0.107 nan 8.230 nan 0.000 0.432 264 I N -0.972 119.336 120.570 -0.438 0.000 2.226 264 I HA -0.269 3.903 4.170 0.004 0.000 0.245 264 I C 2.393 178.357 176.117 -0.255 0.000 1.100 264 I CA 0.953 62.092 61.300 -0.269 0.000 1.374 264 I CB -0.410 37.474 38.000 -0.193 0.000 1.057 264 I HN 0.380 nan 8.210 nan 0.000 0.413 265 Q N -0.421 119.200 119.800 -0.297 0.000 2.137 265 Q HA -0.200 4.143 4.340 0.004 0.000 0.198 265 Q C 2.069 177.923 176.000 -0.243 0.000 0.960 265 Q CA 1.446 57.106 55.803 -0.238 0.000 0.847 265 Q CB -0.473 28.131 28.738 -0.223 0.000 0.915 265 Q HN 0.584 nan 8.270 nan 0.000 0.448 266 H N 0.736 119.537 119.070 -0.448 0.000 2.293 266 H HA -0.086 4.472 4.556 0.003 0.000 0.300 266 H C 1.774 176.965 175.328 -0.227 0.000 1.082 266 H CA 2.049 57.864 56.048 -0.388 0.000 1.308 266 H CB 0.025 29.359 29.762 -0.713 0.000 1.375 266 H HN 0.078 nan 8.280 nan 0.000 0.495 267 V N -0.488 119.264 119.914 -0.269 0.000 3.330 267 V HA -0.097 4.025 4.120 0.004 0.000 0.273 267 V C 1.521 177.538 176.094 -0.128 0.000 1.179 267 V CA 1.577 63.782 62.300 -0.157 0.000 1.174 267 V CB -0.634 31.128 31.823 -0.102 0.000 0.794 267 V HN 0.329 nan 8.190 nan 0.000 0.527 268 K N -0.170 120.131 120.400 -0.166 0.000 2.366 268 K HA 0.127 4.449 4.320 0.004 0.000 0.198 268 K C 1.327 177.864 176.600 -0.105 0.000 1.044 268 K CA 0.390 56.609 56.287 -0.115 0.000 0.973 268 K CB 0.083 32.514 32.500 -0.116 0.000 0.767 268 K HN 0.414 nan 8.250 nan 0.000 0.475 269 R N -0.530 119.874 120.500 -0.159 0.000 3.151 269 R HA 0.392 4.735 4.340 0.004 0.000 0.231 269 R C 0.456 176.689 176.300 -0.113 0.000 1.511 269 R CA -0.448 55.575 56.100 -0.128 0.000 1.047 269 R CB 0.789 31.000 30.300 -0.149 0.000 1.565 269 R HN 0.145 nan 8.270 nan 0.000 0.513 270 G N -0.570 108.193 108.800 -0.062 0.000 2.782 270 G HA2 0.372 4.334 3.960 0.004 0.000 0.201 270 G HA3 0.372 4.334 3.960 0.004 0.000 0.201 270 G C -0.647 174.301 174.900 0.081 0.000 1.374 270 G CA -0.079 45.035 45.100 0.024 0.000 1.039 270 G HN 0.544 nan 8.290 nan 0.000 0.576 271 T N -2.553 112.102 114.554 0.169 0.000 2.942 271 T HA 0.525 4.877 4.350 0.004 0.000 0.289 271 T C -2.128 172.668 174.700 0.160 0.000 1.044 271 T CA -1.542 60.713 62.100 0.258 0.000 1.023 271 T CB 2.309 71.387 68.868 0.350 0.000 1.123 271 T HN 0.075 nan 8.240 nan 0.000 0.512 272 P HA -0.061 nan 4.420 nan 0.000 0.218 272 P C 1.173 178.485 177.300 0.020 0.000 1.146 272 P CA 1.166 64.256 63.100 -0.017 0.000 0.813 272 P CB 0.152 31.655 31.700 -0.327 0.000 0.778 273 K N -1.015 119.447 120.400 0.103 0.000 2.078 273 K HA 0.080 4.403 4.320 0.004 0.000 0.203 273 K C 0.756 177.343 176.600 -0.020 0.000 1.043 273 K CA 0.806 57.122 56.287 0.048 0.000 0.960 273 K CB 0.178 32.723 32.500 0.074 0.000 0.761 273 K HN 0.032 nan 8.250 nan 0.000 0.448 274 R N 1.366 121.849 120.500 -0.028 0.000 2.664 274 R HA 0.155 4.498 4.340 0.004 0.000 0.281 274 R C -2.190 174.109 176.300 -0.001 0.000 1.383 274 R CA -1.237 54.820 56.100 -0.071 0.000 1.563 274 R CB 1.038 31.206 30.300 -0.219 0.000 1.131 274 R HN 0.151 nan 8.270 nan 0.000 0.599 275 P HA -0.172 nan 4.420 nan 0.000 0.216 275 P C 0.510 177.807 177.300 -0.006 0.000 1.153 275 P CA 1.143 64.245 63.100 0.003 0.000 0.844 275 P CB 0.393 32.089 31.700 -0.006 0.000 0.787 276 K N -0.005 120.389 120.400 -0.010 0.000 1.991 276 K HA -0.085 4.237 4.320 0.004 0.000 0.212 276 K C 1.416 178.014 176.600 -0.003 0.000 1.049 276 K CA 1.114 57.396 56.287 -0.010 0.000 0.932 276 K CB -0.288 32.205 32.500 -0.011 0.000 0.717 276 K HN 0.184 nan 8.250 nan 0.000 0.441 277 R N 0.795 121.298 120.500 0.006 0.000 2.441 277 R HA 0.286 4.628 4.340 0.004 0.000 0.284 277 R C 0.077 176.396 176.300 0.033 0.000 1.070 277 R CA -0.503 55.610 56.100 0.021 0.000 1.047 277 R CB 1.130 31.450 30.300 0.035 0.000 1.016 277 R HN 0.185 nan 8.270 nan 0.000 0.477 278 A N 3.231 126.068 122.820 0.029 0.000 2.261 278 A HA 0.290 4.612 4.320 0.004 0.000 0.275 278 A C 0.163 177.794 177.584 0.078 0.000 1.246 278 A CA -0.050 52.002 52.037 0.025 0.000 0.810 278 A CB 0.233 19.237 19.000 0.007 0.000 1.168 278 A HN 0.686 nan 8.150 nan 0.000 0.506 279 I N 0.010 120.631 120.570 0.087 0.000 2.448 279 I HA 0.192 4.365 4.170 0.004 0.000 0.281 279 I C -0.054 176.144 176.117 0.134 0.000 1.027 279 I CA -0.146 61.249 61.300 0.158 0.000 1.111 279 I CB 1.473 39.626 38.000 0.255 0.000 1.236 279 I HN 0.805 nan 8.210 nan 0.000 0.452 280 E N 4.896 125.186 120.200 0.150 0.000 2.498 280 E HA 0.108 4.461 4.350 0.004 0.000 0.252 280 E C -0.823 175.878 176.600 0.168 0.000 1.025 280 E CA 0.562 57.047 56.400 0.142 0.000 0.938 280 E CB 0.621 30.468 29.700 0.246 0.000 0.947 280 E HN 0.474 nan 8.360 nan 0.000 0.478 281 T N 4.472 119.049 114.554 0.038 0.000 2.886 281 T HA 0.307 4.660 4.350 0.004 0.000 0.292 281 T C -1.389 173.258 174.700 -0.088 0.000 1.012 281 T CA -0.477 61.681 62.100 0.096 0.000 0.982 281 T CB 0.519 69.438 68.868 0.085 0.000 1.018 281 T HN 0.290 nan 8.240 nan 0.000 0.451 282 Y N 2.445 122.818 120.300 0.121 0.000 2.356 282 Y HA 0.491 5.043 4.550 0.003 0.000 0.334 282 Y C 0.390 176.384 175.900 0.157 0.000 0.958 282 Y CA -1.020 57.156 58.100 0.126 0.000 1.196 282 Y CB 0.758 39.299 38.460 0.136 0.000 1.137 282 Y HN 0.395 nan 8.280 nan 0.000 0.485 283 L N 3.799 125.146 121.223 0.206 0.000 2.464 283 L HA 0.251 4.594 4.340 0.004 0.000 0.264 283 L C -0.642 176.440 176.870 0.353 0.000 1.199 283 L CA -0.172 54.813 54.840 0.242 0.000 0.818 283 L CB 0.619 42.779 42.059 0.168 0.000 1.102 283 L HN 0.604 nan 8.230 nan 0.000 0.473 284 F N 1.977 122.073 119.950 0.243 0.000 2.745 284 F HA 0.665 5.195 4.527 0.004 0.000 0.343 284 F C -0.390 175.636 175.800 0.377 0.000 1.196 284 F CA -0.237 57.936 58.000 0.289 0.000 1.021 284 F CB 0.945 40.115 39.000 0.284 0.000 1.297 284 F HN 0.537 nan 8.300 nan 0.000 0.486 285 A N 4.856 127.725 122.820 0.082 0.000 2.733 285 A HA 0.554 4.877 4.320 0.004 0.000 0.299 285 A C 0.291 177.859 177.584 -0.026 0.000 1.252 285 A CA -0.541 51.445 52.037 -0.084 0.000 0.677 285 A CB 0.893 19.628 19.000 -0.443 0.000 1.361 285 A HN 0.743 nan 8.150 nan 0.000 0.528 286 M N -0.311 119.210 119.600 -0.131 0.000 2.084 286 M HA 0.147 4.630 4.480 0.004 0.000 0.259 286 M C -0.329 175.702 176.300 -0.449 0.000 1.072 286 M CA 1.945 56.984 55.300 -0.435 0.000 1.107 286 M CB -0.730 31.397 32.600 -0.788 0.000 1.299 286 M HN 0.499 nan 8.290 nan 0.000 0.413 287 F N -0.185 119.828 119.950 0.105 0.000 2.575 287 F HA 0.351 4.880 4.527 0.004 0.000 0.330 287 F C 0.101 175.958 175.800 0.095 0.000 1.056 287 F CA -1.735 56.335 58.000 0.117 0.000 0.964 287 F CB 0.412 39.483 39.000 0.120 0.000 1.258 287 F HN -0.117 nan 8.300 nan 0.000 0.484 288 D N 1.342 121.919 120.400 0.295 0.000 2.348 288 D HA 0.070 4.713 4.640 0.004 0.000 0.253 288 D C -0.517 175.883 176.300 0.166 0.000 1.161 288 D CA 0.219 54.324 54.000 0.175 0.000 0.876 288 D CB 0.822 41.690 40.800 0.113 0.000 1.160 288 D HN 0.563 nan 8.370 nan 0.000 0.459 289 E N 1.696 121.981 120.200 0.141 0.000 1.998 289 E HA 0.015 4.367 4.350 0.004 0.000 0.257 289 E C 0.734 177.380 176.600 0.076 0.000 1.038 289 E CA -0.396 56.077 56.400 0.121 0.000 0.869 289 E CB 0.231 30.007 29.700 0.127 0.000 1.135 289 E HN 0.341 nan 8.360 nan 0.000 0.430 290 N N 2.242 120.974 118.700 0.055 0.000 2.609 290 N HA -0.154 4.588 4.740 0.004 0.000 0.190 290 N C 0.700 176.235 175.510 0.042 0.000 1.157 290 N CA 0.669 53.735 53.050 0.027 0.000 0.918 290 N CB 0.128 38.636 38.487 0.035 0.000 0.978 290 N HN 0.226 nan 8.380 nan 0.000 0.448 291 K N -0.167 120.265 120.400 0.054 0.000 2.352 291 K HA 0.111 4.434 4.320 0.004 0.000 0.194 291 K C 0.169 176.803 176.600 0.056 0.000 1.038 291 K CA 0.136 56.454 56.287 0.052 0.000 1.023 291 K CB 0.387 32.917 32.500 0.049 0.000 0.840 291 K HN 0.246 nan 8.250 nan 0.000 0.519 292 K N 1.355 121.797 120.400 0.069 0.000 2.138 292 K HA 0.146 4.468 4.320 0.004 0.000 0.251 292 K C 0.162 176.810 176.600 0.081 0.000 1.015 292 K CA -0.093 56.241 56.287 0.078 0.000 0.917 292 K CB 0.503 33.069 32.500 0.109 0.000 1.021 292 K HN -0.152 nan 8.250 nan 0.000 0.485 293 Q N 1.034 120.880 119.800 0.077 0.000 2.389 293 Q HA 0.387 4.730 4.340 0.004 0.000 0.277 293 Q C -2.249 173.798 176.000 0.079 0.000 1.082 293 Q CA -1.791 54.059 55.803 0.078 0.000 0.810 293 Q CB 1.639 30.412 28.738 0.057 0.000 1.374 293 Q HN 0.552 nan 8.270 nan 0.000 0.422 294 P HA 0.116 nan 4.420 nan 0.000 0.297 294 P C 0.580 177.966 177.300 0.143 0.000 1.303 294 P CA -0.208 62.955 63.100 0.105 0.000 0.753 294 P CB 0.999 32.759 31.700 0.100 0.000 1.281 295 E N -0.039 120.249 120.200 0.147 0.000 2.086 295 E HA -0.204 4.148 4.350 0.004 0.000 0.205 295 E C 1.738 178.492 176.600 0.257 0.000 1.027 295 E CA 1.802 58.314 56.400 0.186 0.000 0.830 295 E CB -1.282 28.527 29.700 0.182 0.000 0.751 295 E HN 0.157 nan 8.360 nan 0.000 0.456 296 V N 0.961 121.030 119.914 0.258 0.000 2.546 296 V HA -0.189 3.934 4.120 0.004 0.000 0.254 296 V C 1.332 177.615 176.094 0.314 0.000 1.076 296 V CA 2.212 64.675 62.300 0.273 0.000 1.087 296 V CB -0.438 31.549 31.823 0.273 0.000 0.674 296 V HN 0.282 nan 8.190 nan 0.000 0.470 297 E N -0.099 120.318 120.200 0.362 0.000 2.494 297 E HA -0.025 4.327 4.350 0.004 0.000 0.193 297 E C 1.374 178.178 176.600 0.340 0.000 1.074 297 E CA 0.274 56.962 56.400 0.481 0.000 0.867 297 E CB 0.038 29.934 29.700 0.327 0.000 0.924 297 E HN 0.670 nan 8.360 nan 0.000 0.502 298 K N -0.080 120.401 120.400 0.135 0.000 2.373 298 K HA 0.127 4.450 4.320 0.004 0.000 0.202 298 K C 0.492 176.837 176.600 -0.425 0.000 1.025 298 K CA 0.052 56.263 56.287 -0.127 0.000 1.115 298 K CB 0.663 33.004 32.500 -0.266 0.000 0.858 298 K HN 0.089 nan 8.250 nan 0.000 0.525 299 H N -1.066 118.071 119.070 0.112 0.000 2.665 299 H HA 0.143 4.701 4.556 0.004 0.000 0.248 299 H C 0.030 175.298 175.328 -0.099 0.000 1.175 299 H CA -0.249 55.789 56.048 -0.015 0.000 0.952 299 H CB 0.208 29.909 29.762 -0.102 0.000 1.883 299 H HN 0.071 nan 8.280 nan 0.000 0.623 300 F N 1.252 121.314 119.950 0.187 0.000 2.797 300 F HA 0.193 4.722 4.527 0.004 0.000 0.302 300 F C 1.894 177.795 175.800 0.169 0.000 1.130 300 F CA -0.063 58.081 58.000 0.241 0.000 1.387 300 F CB 0.395 39.655 39.000 0.434 0.000 1.107 300 F HN 0.122 nan 8.300 nan 0.000 0.577 301 G N -0.115 108.812 108.800 0.212 0.000 2.491 301 G HA2 0.277 4.240 3.960 0.004 0.000 0.242 301 G HA3 0.277 4.240 3.960 0.004 0.000 0.242 301 G C 0.515 175.439 174.900 0.040 0.000 1.266 301 G CA -0.324 44.851 45.100 0.124 0.000 0.844 301 G HN 0.136 nan 8.290 nan 0.000 0.571 302 L N 0.644 121.900 121.223 0.055 0.000 2.408 302 L HA 0.399 4.742 4.340 0.004 0.000 0.215 302 L C 0.263 176.917 176.870 -0.359 0.000 1.081 302 L CA 0.611 55.423 54.840 -0.046 0.000 0.840 302 L CB -0.205 41.941 42.059 0.145 0.000 1.002 302 L HN 0.430 nan 8.230 nan 0.000 0.468 303 F N -2.136 117.691 119.950 -0.206 0.000 2.532 303 F HA 0.437 4.966 4.527 0.004 0.000 0.321 303 F C 0.147 175.986 175.800 0.065 0.000 1.089 303 F CA -1.091 56.868 58.000 -0.069 0.000 0.926 303 F CB 1.272 40.252 39.000 -0.033 0.000 1.168 303 F HN -0.317 nan 8.300 nan 0.000 0.459 304 F N 2.674 122.877 119.950 0.423 0.000 2.399 304 F HA 0.251 4.781 4.527 0.004 0.000 0.313 304 F C -1.254 174.784 175.800 0.395 0.000 1.202 304 F CA -1.587 56.627 58.000 0.356 0.000 1.192 304 F CB 0.013 39.182 39.000 0.282 0.000 1.256 304 F HN 0.329 nan 8.300 nan 0.000 0.558 305 P HA -0.135 nan 4.420 nan 0.000 0.226 305 P C 0.401 177.807 177.300 0.177 0.000 1.146 305 P CA 1.203 64.418 63.100 0.192 0.000 0.773 305 P CB 0.043 31.819 31.700 0.127 0.000 0.772 306 N N -0.186 118.705 118.700 0.318 0.000 2.461 306 N HA -0.002 4.740 4.740 0.004 0.000 0.188 306 N C 0.388 176.126 175.510 0.381 0.000 1.134 306 N CA 0.339 53.559 53.050 0.283 0.000 0.878 306 N CB -0.270 38.377 38.487 0.267 0.000 0.972 306 N HN 0.180 nan 8.380 nan 0.000 0.456 307 K N -1.566 119.121 120.400 0.479 0.000 3.341 307 K HA -0.206 4.116 4.320 0.004 0.000 0.305 307 K C -0.833 176.153 176.600 0.644 0.000 1.270 307 K CA 0.554 57.157 56.287 0.525 0.000 0.897 307 K CB -1.700 30.974 32.500 0.290 0.000 1.264 307 K HN 0.290 nan 8.250 nan 0.000 0.468 308 W N 3.007 124.586 121.300 0.465 0.000 2.291 308 W HA 0.240 4.902 4.660 0.004 0.000 0.312 308 W C 0.683 177.375 176.519 0.288 0.000 1.061 308 W CA -0.296 57.257 57.345 0.347 0.000 1.296 308 W CB 0.840 30.448 29.460 0.247 0.000 1.223 308 W HN 0.086 nan 8.180 nan 0.000 0.421 309 Q N 3.522 123.207 119.800 -0.191 0.000 2.394 309 Q HA -0.098 4.245 4.340 0.004 0.000 0.303 309 Q C 0.823 176.722 176.000 -0.168 0.000 1.117 309 Q CA 1.271 56.706 55.803 -0.614 0.000 0.966 309 Q CB 0.906 29.158 28.738 -0.810 0.000 1.275 309 Q HN 0.603 nan 8.270 nan 0.000 0.429 310 K N 2.109 122.250 120.400 -0.432 0.000 2.313 310 K HA 0.012 4.334 4.320 0.004 0.000 0.197 310 K C 0.487 176.893 176.600 -0.325 0.000 1.061 310 K CA 0.555 56.630 56.287 -0.353 0.000 0.980 310 K CB 0.569 32.476 32.500 -0.987 0.000 0.888 310 K HN 0.560 nan 8.250 nan 0.000 0.502 311 Y N 0.234 120.502 120.300 -0.053 0.000 2.500 311 Y HA 0.214 4.767 4.550 0.005 0.000 0.246 311 Y C -0.160 175.652 175.900 -0.148 0.000 1.146 311 Y CA -1.353 56.714 58.100 -0.056 0.000 1.230 311 Y CB -0.187 38.215 38.460 -0.096 0.000 1.214 311 Y HN 0.038 nan 8.280 nan 0.000 0.526 312 N N 1.162 119.774 118.700 -0.147 0.000 2.696 312 N HA -0.201 4.542 4.740 0.004 0.000 0.256 312 N C -0.983 174.372 175.510 -0.259 0.000 1.031 312 N CA 0.242 53.155 53.050 -0.229 0.000 0.730 312 N CB -1.107 37.287 38.487 -0.156 0.000 0.894 312 N HN 0.371 nan 8.380 nan 0.000 0.544 313 L N -0.116 120.878 121.223 -0.381 0.000 2.479 313 L HA 0.342 4.684 4.340 0.004 0.000 0.249 313 L C 1.168 177.630 176.870 -0.681 0.000 1.178 313 L CA -0.612 53.903 54.840 -0.542 0.000 0.811 313 L CB 0.460 42.078 42.059 -0.734 0.000 1.187 313 L HN 0.376 nan 8.230 nan 0.000 0.480 314 N N -0.024 118.284 118.700 -0.654 0.000 2.682 314 N HA 0.178 4.921 4.740 0.004 0.000 0.252 314 N C 0.009 175.261 175.510 -0.431 0.000 1.081 314 N CA -0.284 52.483 53.050 -0.472 0.000 0.844 314 N CB 0.741 39.068 38.487 -0.266 0.000 1.167 314 N HN 0.372 nan 8.380 nan 0.000 0.523 315 F N 1.366 121.266 119.950 -0.084 0.000 2.502 315 F HA 0.119 4.648 4.527 0.004 0.000 0.298 315 F C 1.310 177.063 175.800 -0.078 0.000 1.111 315 F CA 0.122 58.071 58.000 -0.084 0.000 1.445 315 F CB -0.311 38.645 39.000 -0.074 0.000 1.081 315 F HN 0.324 nan 8.300 nan 0.000 0.558 316 S N 0.000 115.725 115.700 0.042 0.000 2.498 316 S HA 0.000 4.472 4.470 0.004 0.000 0.327 316 S CA 0.000 58.205 58.200 0.008 0.000 1.107 316 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517