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 3l8c_1_B DATA FIRST_RESID -3 DATA SEQUENCE SLKDMIDSIE QFAQTQADFP VYDCLGERRT YGQLKRDSDS IAAFIDSLAL DATA SEQUENCE LAKSPVLVFG AQTYDMLATF VALTKSGHAY IPVDVHSAPE RILAIIEIAK DATA SEQUENCE PSLIIAIEEF PLTIEGISLV SLSEIESAKL AEMPYERTHS VKGDDNYYII DATA SEQUENCE FTSGTTGQPK GVQISHDNLL SFTNWMIEDA AFDVPKQPQM LAQPPYSFDL DATA SEQUENCE SVMYWAPTLA LGGTLFALPK ELVADFKQLF TTIAQLPVGI WTSTPSFADM DATA SEQUENCE AMLSDDFCQA KMPALTHFYF DGEELTVSTA RKLFERFPSA KIINAYGPTE DATA SEQUENCE ATVALSAIEI TREMVDNYTR LPIGYPKPDS PTYIIDEDGK ELSSGEQGEI DATA SEQUENCE IVTGPAVSKG YLNNPEKTAE AFFTFKGQPA YHTGDIGSLT EDNILLYGGR DATA SEQUENCE LDFQIKYAGY RIELEDVSQQ LNQSPMVASA VAVPRYNKEH KVQNLLAYIV DATA SEQUENCE VKDGVKERFD RELELTKAIK ASVKDHMMSY MMPSKFLYRD SLPLTPNGKI DATA SEQUENCE DIKTLINEVN 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.600 174.600 0.000 0.000 1.055 -3 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 -3 S CB 0.000 63.202 63.200 0.004 0.000 0.593 -2 L N 2.183 123.411 121.223 0.008 0.000 2.410 -2 L HA 0.474 4.814 4.340 -0.000 0.000 0.273 -2 L C 1.324 178.206 176.870 0.020 0.000 1.144 -2 L CA 0.463 55.316 54.840 0.022 0.000 0.863 -2 L CB 0.429 42.511 42.059 0.039 0.000 1.140 -2 L HN 0.847 nan 8.230 nan 0.000 0.463 -1 K N 1.889 122.298 120.400 0.015 0.000 2.313 -1 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 -1 K C -0.134 176.453 176.600 -0.022 0.000 1.061 -1 K CA 0.138 56.419 56.287 -0.009 0.000 0.980 -1 K CB 0.648 33.138 32.500 -0.018 0.000 0.888 -1 K HN 0.552 nan 8.250 nan 0.000 0.502 0 D N 0.118 120.548 120.400 0.051 0.000 2.931 0 D HA 0.061 4.701 4.640 -0.000 0.000 0.215 0 D C 0.104 176.594 176.300 0.318 0.000 1.297 0 D CA -0.218 53.859 54.000 0.129 0.000 0.892 0 D CB 1.798 42.641 40.800 0.072 0.000 1.642 0 D HN -0.180 nan 8.370 nan 0.000 0.560 1 M N 4.299 124.268 119.600 0.614 0.000 2.086 1 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 1 M C 1.425 177.957 176.300 0.388 0.000 1.067 1 M CA 1.559 57.140 55.300 0.468 0.000 1.116 1 M CB -0.183 32.715 32.600 0.497 0.000 1.348 1 M HN 0.546 nan 8.290 nan 0.000 0.407 2 I N 0.416 121.212 120.570 0.377 0.000 2.142 2 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 2 I C 1.903 178.138 176.117 0.198 0.000 1.078 2 I CA 1.506 62.963 61.300 0.262 0.000 1.343 2 I CB -2.088 36.040 38.000 0.214 0.000 1.046 2 I HN 0.258 nan 8.210 nan 0.000 0.405 3 D N 0.903 121.403 120.400 0.167 0.000 2.149 3 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 3 D C 2.427 178.755 176.300 0.046 0.000 1.001 3 D CA 1.514 55.566 54.000 0.086 0.000 0.849 3 D CB -0.198 40.635 40.800 0.054 0.000 0.939 3 D HN 0.183 nan 8.370 nan 0.000 0.449 4 S N -0.054 115.696 115.700 0.083 0.000 2.356 4 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 4 S C 2.131 176.769 174.600 0.064 0.000 1.032 4 S CA 0.980 59.183 58.200 0.005 0.000 1.005 4 S CB -0.236 63.047 63.200 0.138 0.000 0.867 4 S HN 0.477 nan 8.310 nan 0.000 0.449 5 I N -0.062 120.680 120.570 0.286 0.000 2.315 5 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 5 I C 2.159 178.455 176.117 0.298 0.000 1.117 5 I CA 1.424 62.984 61.300 0.434 0.000 1.404 5 I CB -0.485 37.795 38.000 0.468 0.000 1.071 5 I HN 0.058 nan 8.210 nan 0.000 0.419 6 E N 1.354 121.659 120.200 0.174 0.000 2.070 6 E HA -0.312 4.038 4.350 -0.000 0.000 0.197 6 E C 2.263 178.892 176.600 0.048 0.000 1.004 6 E CA 1.990 58.458 56.400 0.112 0.000 0.805 6 E CB -0.375 29.372 29.700 0.078 0.000 0.744 6 E HN 0.691 nan 8.360 nan 0.000 0.451 7 Q N -1.082 118.677 119.800 -0.069 0.000 2.084 7 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 7 Q C 1.789 177.687 176.000 -0.169 0.000 0.978 7 Q CA 1.394 57.089 55.803 -0.180 0.000 0.844 7 Q CB -0.186 28.349 28.738 -0.337 0.000 0.898 7 Q HN 0.279 nan 8.270 nan 0.000 0.426 8 F N 0.325 120.249 119.950 -0.044 0.000 2.269 8 F HA -0.051 4.476 4.527 0.000 0.000 0.301 8 F C 2.328 178.108 175.800 -0.034 0.000 1.082 8 F CA 0.909 58.809 58.000 -0.166 0.000 1.360 8 F CB -0.766 37.933 39.000 -0.502 0.000 1.041 8 F HN 0.181 nan 8.300 nan 0.000 0.512 9 A N -0.683 122.290 122.820 0.255 0.000 2.019 9 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 9 A C 2.179 179.855 177.584 0.154 0.000 1.164 9 A CA 1.269 53.451 52.037 0.241 0.000 0.644 9 A CB -0.317 18.808 19.000 0.208 0.000 0.805 9 A HN 0.276 nan 8.150 nan 0.000 0.449 10 Q N -1.187 118.673 119.800 0.101 0.000 2.165 10 Q HA -0.013 4.327 4.340 -0.000 0.000 0.197 10 Q C 2.032 178.071 176.000 0.065 0.000 0.952 10 Q CA 1.822 57.664 55.803 0.066 0.000 0.848 10 Q CB -0.862 27.894 28.738 0.030 0.000 0.931 10 Q HN 0.575 nan 8.270 nan 0.000 0.470 11 T N 1.848 116.439 114.554 0.062 0.000 2.942 11 T HA -0.076 4.273 4.350 -0.000 0.000 0.265 11 T C 0.805 175.556 174.700 0.084 0.000 1.062 11 T CA 1.047 63.182 62.100 0.058 0.000 1.139 11 T CB 0.064 68.957 68.868 0.041 0.000 0.883 11 T HN 0.392 nan 8.240 nan 0.000 0.468 12 Q N -0.302 119.568 119.800 0.118 0.000 2.632 12 Q HA 0.700 5.040 4.340 -0.000 0.000 0.352 12 Q C 1.070 177.195 176.000 0.210 0.000 0.821 12 Q CA -0.269 55.607 55.803 0.122 0.000 1.060 12 Q CB 0.377 29.121 28.738 0.009 0.000 1.429 12 Q HN 0.142 nan 8.270 nan 0.000 0.391 13 A N 1.133 124.064 122.820 0.184 0.000 1.971 13 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 13 A C 1.346 179.054 177.584 0.207 0.000 1.182 13 A CA 2.124 54.278 52.037 0.195 0.000 0.649 13 A CB -0.199 18.879 19.000 0.129 0.000 0.818 13 A HN 0.583 nan 8.150 nan 0.000 0.458 14 D N -2.720 117.795 120.400 0.192 0.000 2.398 14 D HA 0.196 4.836 4.640 -0.000 0.000 0.210 14 D C -0.192 176.208 176.300 0.166 0.000 1.094 14 D CA -0.291 53.794 54.000 0.142 0.000 0.839 14 D CB -0.006 40.851 40.800 0.095 0.000 0.963 14 D HN 0.390 nan 8.370 nan 0.000 0.506 15 F N 3.540 123.565 119.950 0.124 0.000 2.443 15 F HA 0.228 4.755 4.527 0.000 0.000 0.353 15 F C -2.044 173.862 175.800 0.177 0.000 1.101 15 F CA -2.070 56.010 58.000 0.134 0.000 1.226 15 F CB 0.863 39.933 39.000 0.117 0.000 1.140 15 F HN -0.228 nan 8.300 nan 0.000 0.557 16 P HA 0.014 nan 4.420 nan 0.000 0.276 16 P C 0.171 177.377 177.300 -0.155 0.000 1.235 16 P CA 0.148 63.080 63.100 -0.280 0.000 0.772 16 P CB 1.885 33.332 31.700 -0.421 0.000 0.871 17 V N 3.559 123.331 119.914 -0.236 0.000 3.307 17 V HA 0.157 4.277 4.120 -0.000 0.000 0.253 17 V C -0.274 175.753 176.094 -0.111 0.000 1.149 17 V CA 0.684 62.779 62.300 -0.341 0.000 1.112 17 V CB -0.586 30.731 31.823 -0.844 0.000 0.777 17 V HN 0.511 nan 8.190 nan 0.000 0.464 18 Y N 0.422 120.556 120.300 -0.277 0.000 2.470 18 Y HA 0.625 5.175 4.550 -0.000 0.000 0.341 18 Y C -1.517 174.175 175.900 -0.346 0.000 1.021 18 Y CA -1.226 56.725 58.100 -0.249 0.000 1.025 18 Y CB 1.861 40.278 38.460 -0.072 0.000 1.266 18 Y HN 0.137 nan 8.280 nan 0.000 0.448 19 D N 5.000 124.774 120.400 -1.044 0.000 2.616 19 D HA 0.183 4.823 4.640 -0.000 0.000 0.238 19 D C -1.794 174.002 176.300 -0.839 0.000 1.354 19 D CA -0.072 53.434 54.000 -0.823 0.000 0.970 19 D CB 1.229 41.471 40.800 -0.930 0.000 1.369 19 D HN 0.658 nan 8.370 nan 0.000 0.585 20 C N 6.852 125.821 119.300 -0.552 0.000 2.258 20 C HA 0.397 4.857 4.460 -0.000 0.000 0.321 20 C C 1.127 176.041 174.990 -0.127 0.000 1.168 20 C CA -0.495 58.346 59.018 -0.295 0.000 1.531 20 C CB -1.877 25.805 27.740 -0.098 0.000 2.095 20 C HN 0.777 nan 8.230 nan 0.000 0.449 21 L N 6.008 127.185 121.223 -0.076 0.000 3.965 21 L HA -0.241 4.099 4.340 -0.000 0.000 0.476 21 L C 1.384 178.235 176.870 -0.030 0.000 1.201 21 L CA 0.897 55.724 54.840 -0.022 0.000 0.710 21 L CB -2.077 39.972 42.059 -0.016 0.000 1.509 21 L HN 1.186 nan 8.230 nan 0.000 0.815 22 G N -0.934 107.838 108.800 -0.046 0.000 2.241 22 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 22 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 22 G C 0.181 175.037 174.900 -0.073 0.000 0.998 22 G CA 0.381 45.451 45.100 -0.050 0.000 0.621 22 G HN 0.615 nan 8.290 nan 0.000 0.519 23 E N 1.334 121.488 120.200 -0.077 0.000 2.129 23 E HA 0.495 4.845 4.350 -0.000 0.000 0.283 23 E C 0.358 176.902 176.600 -0.093 0.000 1.080 23 E CA -0.410 55.947 56.400 -0.071 0.000 0.867 23 E CB 0.263 29.941 29.700 -0.036 0.000 1.056 23 E HN 0.477 nan 8.360 nan 0.000 0.404 24 R N 3.128 123.556 120.500 -0.121 0.000 2.778 24 R HA 0.540 4.880 4.340 -0.000 0.000 0.277 24 R C -0.355 175.829 176.300 -0.193 0.000 0.977 24 R CA -0.857 55.150 56.100 -0.155 0.000 0.950 24 R CB 1.722 31.911 30.300 -0.185 0.000 1.165 24 R HN 0.375 nan 8.270 nan 0.000 0.474 25 R N 0.432 120.806 120.500 -0.211 0.000 2.807 25 R HA 0.400 4.740 4.340 -0.000 0.000 0.276 25 R C -0.467 175.712 176.300 -0.201 0.000 0.979 25 R CA -0.766 55.131 56.100 -0.339 0.000 0.928 25 R CB 2.199 31.982 30.300 -0.862 0.000 1.191 25 R HN 0.822 nan 8.270 nan 0.000 0.471 26 T N -2.241 112.230 114.554 -0.140 0.000 2.944 26 T HA 0.277 4.627 4.350 -0.000 0.000 0.284 26 T C 1.108 175.812 174.700 0.007 0.000 1.010 26 T CA -0.572 61.507 62.100 -0.036 0.000 1.025 26 T CB 0.677 69.561 68.868 0.028 0.000 1.079 26 T HN 0.483 nan 8.240 nan 0.000 0.516 27 Y N 1.013 121.390 120.300 0.127 0.000 2.256 27 Y HA 0.030 4.580 4.550 0.000 0.000 0.288 27 Y C 2.746 178.728 175.900 0.136 0.000 1.155 27 Y CA 1.840 60.036 58.100 0.161 0.000 1.203 27 Y CB -0.713 37.873 38.460 0.211 0.000 0.980 27 Y HN 0.906 nan 8.280 nan 0.000 0.530 28 G N -0.914 108.033 108.800 0.245 0.000 2.408 28 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 28 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 28 G C 1.442 176.408 174.900 0.110 0.000 1.150 28 G CA 0.651 45.848 45.100 0.162 0.000 0.776 28 G HN 0.369 nan 8.290 nan 0.000 0.542 29 Q N -0.704 119.143 119.800 0.077 0.000 2.083 29 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 29 Q C 2.450 178.515 176.000 0.108 0.000 0.969 29 Q CA 0.896 56.729 55.803 0.051 0.000 0.838 29 Q CB -0.249 28.471 28.738 -0.030 0.000 0.900 29 Q HN 0.404 nan 8.270 nan 0.000 0.436 30 L N 1.613 122.913 121.223 0.128 0.000 2.012 30 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 30 L C 2.234 179.146 176.870 0.070 0.000 1.073 30 L CA 2.046 56.956 54.840 0.117 0.000 0.748 30 L CB -0.467 41.623 42.059 0.053 0.000 0.891 30 L HN 0.068 nan 8.230 nan 0.000 0.431 31 K N -0.764 119.700 120.400 0.107 0.000 2.026 31 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 31 K C 2.277 178.914 176.600 0.062 0.000 1.048 31 K CA 1.555 57.899 56.287 0.095 0.000 0.929 31 K CB -0.200 32.377 32.500 0.128 0.000 0.713 31 K HN 0.309 nan 8.250 nan 0.000 0.439 32 R N 0.572 121.110 120.500 0.062 0.000 2.073 32 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 32 R C 2.081 178.391 176.300 0.018 0.000 1.134 32 R CA 1.814 57.940 56.100 0.044 0.000 0.952 32 R CB -0.388 29.937 30.300 0.041 0.000 0.850 32 R HN 0.351 nan 8.270 nan 0.000 0.433 33 D N 0.299 120.709 120.400 0.018 0.000 2.092 33 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 33 D C 2.096 178.348 176.300 -0.080 0.000 0.994 33 D CA 2.083 56.072 54.000 -0.018 0.000 0.828 33 D CB -0.418 40.402 40.800 0.034 0.000 0.963 33 D HN 0.223 nan 8.370 nan 0.000 0.450 34 S N 0.542 116.184 115.700 -0.097 0.000 2.382 34 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 34 S C 1.622 176.130 174.600 -0.154 0.000 1.027 34 S CA 1.147 59.261 58.200 -0.144 0.000 0.991 34 S CB -0.278 62.843 63.200 -0.131 0.000 0.823 34 S HN 0.010 nan 8.310 nan 0.000 0.469 35 D N 1.426 121.774 120.400 -0.086 0.000 2.123 35 D HA -0.048 4.592 4.640 -0.000 0.000 0.196 35 D C 2.129 178.371 176.300 -0.098 0.000 0.992 35 D CA 1.472 55.428 54.000 -0.073 0.000 0.833 35 D CB -0.540 40.298 40.800 0.065 0.000 0.954 35 D HN 0.479 nan 8.370 nan 0.000 0.455 36 S N -0.833 114.838 115.700 -0.048 0.000 2.436 36 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 36 S C 1.997 176.581 174.600 -0.026 0.000 1.014 36 S CA 0.188 58.377 58.200 -0.018 0.000 0.950 36 S CB -0.063 63.129 63.200 -0.013 0.000 0.784 36 S HN 0.156 nan 8.310 nan 0.000 0.504 37 I N 1.479 122.007 120.570 -0.071 0.000 2.439 37 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 37 I C 2.680 178.768 176.117 -0.050 0.000 1.139 37 I CA 0.911 62.199 61.300 -0.019 0.000 1.438 37 I CB -0.397 37.558 38.000 -0.075 0.000 1.085 37 I HN 0.312 nan 8.210 nan 0.000 0.427 38 A N 0.991 123.656 122.820 -0.259 0.000 1.877 38 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 38 A C 2.593 179.954 177.584 -0.371 0.000 1.186 38 A CA 1.826 53.562 52.037 -0.503 0.000 0.620 38 A CB -0.957 17.360 19.000 -1.138 0.000 0.822 38 A HN 0.393 nan 8.150 nan 0.000 0.443 39 A N -0.941 121.745 122.820 -0.222 0.000 1.917 39 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 39 A C 2.066 179.732 177.584 0.137 0.000 1.182 39 A CA 1.932 54.058 52.037 0.148 0.000 0.633 39 A CB -0.816 18.306 19.000 0.203 0.000 0.819 39 A HN 0.823 nan 8.150 nan 0.000 0.448 40 F N 0.459 120.386 119.950 -0.037 0.000 2.102 40 F HA -0.137 4.391 4.527 0.000 0.000 0.298 40 F C 1.889 177.670 175.800 -0.031 0.000 1.105 40 F CA 1.661 59.641 58.000 -0.034 0.000 1.239 40 F CB -0.392 38.573 39.000 -0.060 0.000 0.991 40 F HN 0.173 nan 8.300 nan 0.000 0.474 41 I N 0.349 120.762 120.570 -0.261 0.000 2.286 41 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 41 I C 1.944 177.949 176.117 -0.187 0.000 1.115 41 I CA 1.523 62.614 61.300 -0.349 0.000 1.392 41 I CB -0.570 37.318 38.000 -0.186 0.000 1.065 41 I HN 0.066 nan 8.210 nan 0.000 0.418 42 D N 0.068 120.461 120.400 -0.012 0.000 2.178 42 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 42 D C 2.348 178.659 176.300 0.019 0.000 0.974 42 D CA 1.554 55.620 54.000 0.109 0.000 0.841 42 D CB -0.136 40.828 40.800 0.273 0.000 0.953 42 D HN 0.324 nan 8.370 nan 0.000 0.478 43 S N -0.493 115.183 115.700 -0.040 0.000 2.555 43 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 43 S C 1.829 176.362 174.600 -0.113 0.000 0.978 43 S CA 0.300 58.471 58.200 -0.049 0.000 0.934 43 S CB -0.342 62.853 63.200 -0.008 0.000 0.766 43 S HN 0.247 nan 8.310 nan 0.000 0.533 44 L N 0.606 121.711 121.223 -0.196 0.000 2.529 44 L HA 0.379 4.719 4.340 -0.000 0.000 0.223 44 L C 1.384 178.183 176.870 -0.118 0.000 1.113 44 L CA 0.251 54.969 54.840 -0.203 0.000 0.861 44 L CB -0.664 41.199 42.059 -0.326 0.000 1.012 44 L HN 0.427 nan 8.230 nan 0.000 0.461 45 A N 1.051 123.825 122.820 -0.077 0.000 2.519 45 A HA -0.188 4.132 4.320 -0.000 0.000 0.297 45 A C 0.107 177.666 177.584 -0.042 0.000 1.472 45 A CA 0.437 52.448 52.037 -0.043 0.000 0.739 45 A CB -2.336 16.641 19.000 -0.038 0.000 1.096 45 A HN 0.324 nan 8.150 nan 0.000 0.414 46 L N -0.162 121.041 121.223 -0.034 0.000 2.439 46 L HA 0.602 4.942 4.340 -0.000 0.000 0.259 46 L C 0.963 177.853 176.870 0.034 0.000 1.129 46 L CA -1.354 53.470 54.840 -0.027 0.000 0.803 46 L CB 0.477 42.481 42.059 -0.090 0.000 1.161 46 L HN 0.510 nan 8.230 nan 0.000 0.462 47 L N 2.261 123.502 121.223 0.029 0.000 2.615 47 L HA 0.041 4.381 4.340 -0.000 0.000 0.284 47 L C 0.498 177.421 176.870 0.088 0.000 1.237 47 L CA 0.489 55.352 54.840 0.038 0.000 0.905 47 L CB 0.137 42.212 42.059 0.026 0.000 1.149 47 L HN 0.711 nan 8.230 nan 0.000 0.499 48 A N 5.431 128.264 122.820 0.021 0.000 2.540 48 A HA 0.187 4.507 4.320 -0.000 0.000 0.239 48 A C 1.028 178.592 177.584 -0.033 0.000 1.061 48 A CA 0.421 52.437 52.037 -0.034 0.000 0.758 48 A CB -0.247 18.702 19.000 -0.085 0.000 0.991 48 A HN 0.896 nan 8.150 nan 0.000 0.502 49 K N -0.218 120.102 120.400 -0.134 0.000 3.349 49 K HA -0.177 4.143 4.320 -0.000 0.000 0.310 49 K C 0.399 177.017 176.600 0.029 0.000 1.267 49 K CA 1.021 57.249 56.287 -0.099 0.000 0.920 49 K CB -2.321 30.145 32.500 -0.058 0.000 1.240 49 K HN 1.098 nan 8.250 nan 0.000 0.453 50 S N 1.040 116.830 115.700 0.151 0.000 2.580 50 S HA 0.432 4.902 4.470 -0.000 0.000 0.274 50 S C -2.098 172.623 174.600 0.201 0.000 1.329 50 S CA -1.291 57.002 58.200 0.156 0.000 1.036 50 S CB 1.103 64.374 63.200 0.118 0.000 0.919 50 S HN -0.076 nan 8.310 nan 0.000 0.515 51 P HA 0.381 nan 4.420 nan 0.000 0.279 51 P C -1.057 176.287 177.300 0.073 0.000 1.239 51 P CA -0.557 62.603 63.100 0.101 0.000 0.789 51 P CB 0.774 32.529 31.700 0.092 0.000 0.933 52 V N 4.530 124.488 119.914 0.075 0.000 2.540 52 V HA 0.295 4.415 4.120 -0.000 0.000 0.302 52 V C 0.244 176.387 176.094 0.081 0.000 1.035 52 V CA -0.918 61.400 62.300 0.030 0.000 0.873 52 V CB 1.867 33.671 31.823 -0.033 0.000 0.992 52 V HN 0.460 nan 8.190 nan 0.000 0.428 53 L N 5.837 127.093 121.223 0.056 0.000 2.290 53 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 53 L C -0.681 176.260 176.870 0.119 0.000 1.078 53 L CA -0.084 54.814 54.840 0.097 0.000 0.815 53 L CB 1.182 43.281 42.059 0.065 0.000 1.162 53 L HN 0.488 nan 8.230 nan 0.000 0.435 54 V N 6.077 126.106 119.914 0.191 0.000 2.350 54 V HA 0.249 4.369 4.120 -0.000 0.000 0.285 54 V C -0.490 175.752 176.094 0.246 0.000 1.014 54 V CA -0.441 61.982 62.300 0.205 0.000 0.831 54 V CB 1.021 33.008 31.823 0.273 0.000 1.000 54 V HN 0.541 nan 8.190 nan 0.000 0.433 55 F N 4.797 124.806 119.950 0.099 0.000 2.361 55 F HA 0.851 5.378 4.527 -0.000 0.000 0.364 55 F C 0.515 176.359 175.800 0.074 0.000 1.120 55 F CA 0.261 58.343 58.000 0.137 0.000 1.102 55 F CB 0.929 40.111 39.000 0.302 0.000 1.183 55 F HN 0.634 nan 8.300 nan 0.000 0.476 56 G N 2.944 111.397 108.800 -0.579 0.000 2.494 56 G HA2 0.590 4.550 3.960 -0.000 0.000 0.308 56 G HA3 0.590 4.550 3.960 -0.000 0.000 0.308 56 G C -1.527 173.134 174.900 -0.399 0.000 1.263 56 G CA -0.172 44.644 45.100 -0.474 0.000 0.840 56 G HN 0.925 nan 8.290 nan 0.000 0.479 57 A N -1.357 121.315 122.820 -0.246 0.000 3.245 57 A HA 0.720 5.040 4.320 -0.000 0.000 0.202 57 A C 0.697 178.262 177.584 -0.031 0.000 1.796 57 A CA 0.335 52.261 52.037 -0.185 0.000 1.861 57 A CB -0.033 18.849 19.000 -0.196 0.000 1.445 57 A HN 0.474 nan 8.150 nan 0.000 0.438 58 Q N 0.513 120.307 119.800 -0.010 0.000 2.141 58 Q HA 0.200 4.540 4.340 -0.000 0.000 0.248 58 Q C -0.396 175.694 176.000 0.150 0.000 0.834 58 Q CA 0.074 55.940 55.803 0.104 0.000 1.096 58 Q CB 0.765 29.498 28.738 -0.008 0.000 1.189 58 Q HN 0.781 nan 8.270 nan 0.000 0.471 59 T N -2.978 111.585 114.554 0.015 0.000 2.828 59 T HA 0.016 4.365 4.350 -0.000 0.000 0.290 59 T C 0.844 175.357 174.700 -0.311 0.000 1.019 59 T CA -0.509 61.564 62.100 -0.044 0.000 1.031 59 T CB 0.720 69.536 68.868 -0.087 0.000 1.001 59 T HN 0.252 nan 8.240 nan 0.000 0.531 60 Y N 1.068 120.882 120.300 -0.811 0.000 2.193 60 Y HA -0.181 4.369 4.550 -0.000 0.000 0.285 60 Y C 1.969 177.474 175.900 -0.659 0.000 1.166 60 Y CA 2.212 59.636 58.100 -1.128 0.000 1.181 60 Y CB -0.700 37.144 38.460 -1.027 0.000 0.976 60 Y HN 0.707 nan 8.280 nan 0.000 0.520 61 D N -0.415 119.653 120.400 -0.553 0.000 2.263 61 D HA -0.168 4.471 4.640 -0.000 0.000 0.208 61 D C 2.096 177.974 176.300 -0.702 0.000 0.971 61 D CA 1.033 54.684 54.000 -0.583 0.000 0.867 61 D CB -0.065 40.544 40.800 -0.317 0.000 0.929 61 D HN 0.406 nan 8.370 nan 0.000 0.492 62 M N -0.016 119.127 119.600 -0.761 0.000 2.099 62 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 62 M C 2.214 177.420 176.300 -1.824 0.000 1.067 62 M CA 0.701 55.309 55.300 -1.153 0.000 1.124 62 M CB -0.885 31.149 32.600 -0.943 0.000 1.353 62 M HN 0.083 nan 8.290 nan 0.000 0.410 63 L N 0.799 121.226 121.223 -1.326 0.000 2.027 63 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 63 L C 2.473 178.816 176.870 -0.879 0.000 1.074 63 L CA 2.095 56.282 54.840 -1.089 0.000 0.745 63 L CB -1.049 40.625 42.059 -0.642 0.000 0.898 63 L HN 0.233 nan 8.230 nan 0.000 0.433 64 A N -1.830 120.422 122.820 -0.947 0.000 1.969 64 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 64 A C 2.223 179.486 177.584 -0.535 0.000 1.169 64 A CA 2.048 53.641 52.037 -0.740 0.000 0.635 64 A CB -1.053 17.389 19.000 -0.930 0.000 0.810 64 A HN 0.506 nan 8.150 nan 0.000 0.445 65 T N -0.214 113.982 114.554 -0.597 0.000 2.821 65 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 65 T C 1.512 176.039 174.700 -0.288 0.000 1.046 65 T CA 1.261 63.123 62.100 -0.395 0.000 1.139 65 T CB -0.377 68.273 68.868 -0.364 0.000 0.871 65 T HN 0.381 nan 8.240 nan 0.000 0.454 66 F N 1.342 120.912 119.950 -0.633 0.000 2.069 66 F HA -0.065 4.462 4.527 0.000 0.000 0.298 66 F C 2.569 178.088 175.800 -0.469 0.000 1.113 66 F CA -0.116 57.379 58.000 -0.841 0.000 1.214 66 F CB -1.564 36.645 39.000 -1.319 0.000 0.978 66 F HN -0.012 nan 8.300 nan 0.000 0.474 67 V N 0.050 119.840 119.914 -0.206 0.000 2.427 67 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 67 V C 2.604 178.621 176.094 -0.128 0.000 1.051 67 V CA 1.583 63.803 62.300 -0.134 0.000 1.048 67 V CB -1.374 30.372 31.823 -0.129 0.000 0.666 67 V HN 0.342 nan 8.190 nan 0.000 0.456 68 A N -0.342 122.377 122.820 -0.168 0.000 1.930 68 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 68 A C 2.197 179.706 177.584 -0.125 0.000 1.175 68 A CA 1.543 53.473 52.037 -0.178 0.000 0.627 68 A CB -0.439 18.449 19.000 -0.188 0.000 0.815 68 A HN 0.497 nan 8.150 nan 0.000 0.443 69 L N -0.684 120.503 121.223 -0.060 0.000 2.017 69 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 69 L C 2.842 179.719 176.870 0.012 0.000 1.073 69 L CA 1.822 56.687 54.840 0.041 0.000 0.745 69 L CB -0.981 41.146 42.059 0.112 0.000 0.894 69 L HN 0.347 nan 8.230 nan 0.000 0.432 70 T N -0.448 114.057 114.554 -0.081 0.000 2.635 70 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 70 T C 1.904 176.531 174.700 -0.122 0.000 1.040 70 T CA 1.550 63.511 62.100 -0.232 0.000 1.156 70 T CB -0.205 68.424 68.868 -0.397 0.000 0.863 70 T HN 0.248 nan 8.240 nan 0.000 0.430 71 K N 1.247 121.600 120.400 -0.077 0.000 2.063 71 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 71 K C 2.403 179.000 176.600 -0.007 0.000 1.048 71 K CA 1.689 57.966 56.287 -0.017 0.000 0.928 71 K CB -0.184 32.279 32.500 -0.060 0.000 0.713 71 K HN 0.450 nan 8.250 nan 0.000 0.442 72 S N -0.883 114.789 115.700 -0.046 0.000 2.634 72 S HA 0.188 4.658 4.470 -0.000 0.000 0.221 72 S C 1.056 175.651 174.600 -0.008 0.000 0.952 72 S CA 0.155 58.358 58.200 0.005 0.000 0.930 72 S CB 0.552 63.836 63.200 0.140 0.000 0.780 72 S HN 0.456 nan 8.310 nan 0.000 0.498 73 G N 1.355 110.103 108.800 -0.087 0.000 2.143 73 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.249 73 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.249 73 G C -0.197 174.481 174.900 -0.370 0.000 0.981 73 G CA -0.012 44.987 45.100 -0.167 0.000 0.665 73 G HN 0.697 nan 8.290 nan 0.000 0.528 74 H N 0.208 119.282 119.070 0.007 0.000 2.466 74 H HA 0.645 5.201 4.556 0.000 0.000 0.338 74 H C 0.639 175.952 175.328 -0.026 0.000 1.091 74 H CA -0.059 55.988 56.048 -0.001 0.000 1.207 74 H CB 1.692 31.461 29.762 0.011 0.000 1.466 74 H HN 0.505 nan 8.280 nan 0.000 0.493 75 A N 3.696 126.554 122.820 0.064 0.000 2.462 75 A HA 0.260 4.580 4.320 -0.000 0.000 0.243 75 A C -0.500 177.121 177.584 0.062 0.000 1.076 75 A CA -0.298 51.730 52.037 -0.016 0.000 0.773 75 A CB -0.475 18.501 19.000 -0.039 0.000 1.010 75 A HN 0.676 nan 8.150 nan 0.000 0.493 76 Y N 0.017 120.321 120.300 0.007 0.000 2.361 76 Y HA 0.724 5.274 4.550 0.000 0.000 0.332 76 Y C -0.504 175.403 175.900 0.011 0.000 1.101 76 Y CA -1.591 56.491 58.100 -0.029 0.000 1.137 76 Y CB 0.771 39.133 38.460 -0.163 0.000 1.207 76 Y HN 0.406 nan 8.280 nan 0.000 0.463 77 I N 5.928 126.613 120.570 0.191 0.000 2.307 77 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 77 I C -2.436 173.813 176.117 0.221 0.000 1.054 77 I CA -2.206 59.217 61.300 0.206 0.000 1.218 77 I CB 1.222 39.355 38.000 0.222 0.000 1.398 77 I HN 0.435 nan 8.210 nan 0.000 0.475 78 P HA 0.221 nan 4.420 nan 0.000 0.287 78 P C -0.697 176.703 177.300 0.168 0.000 1.281 78 P CA -0.208 63.008 63.100 0.194 0.000 0.781 78 P CB 1.846 33.628 31.700 0.136 0.000 0.903 79 V N 3.676 123.687 119.914 0.163 0.000 2.487 79 V HA 0.258 4.378 4.120 -0.000 0.000 0.298 79 V C 0.229 176.305 176.094 -0.029 0.000 1.028 79 V CA -0.469 61.910 62.300 0.132 0.000 0.860 79 V CB 1.690 33.680 31.823 0.278 0.000 0.991 79 V HN 0.511 nan 8.190 nan 0.000 0.427 80 D N 2.611 122.951 120.400 -0.101 0.000 2.283 80 D HA 0.265 4.905 4.640 -0.000 0.000 0.248 80 D C 0.811 176.909 176.300 -0.337 0.000 1.072 80 D CA -0.273 53.576 54.000 -0.251 0.000 0.929 80 D CB 2.103 42.775 40.800 -0.214 0.000 1.182 80 D HN 0.229 nan 8.370 nan 0.000 0.433 81 V N 2.672 122.258 119.914 -0.546 0.000 2.759 81 V HA -0.172 3.948 4.120 -0.000 0.000 0.256 81 V C 1.115 177.132 176.094 -0.128 0.000 1.080 81 V CA 1.786 63.793 62.300 -0.489 0.000 1.101 81 V CB -0.789 30.721 31.823 -0.523 0.000 0.698 81 V HN 0.637 nan 8.190 nan 0.000 0.477 82 H N -1.112 117.926 119.070 -0.052 0.000 2.539 82 H HA 0.194 4.750 4.556 -0.000 0.000 0.267 82 H C 1.459 176.800 175.328 0.023 0.000 0.982 82 H CA 0.267 56.313 56.048 -0.003 0.000 1.146 82 H CB 0.264 30.020 29.762 -0.009 0.000 1.382 82 H HN 0.405 nan 8.280 nan 0.000 0.577 83 S N 1.167 116.947 115.700 0.132 0.000 2.560 83 S HA 0.290 4.760 4.470 -0.000 0.000 0.284 83 S C 0.554 175.209 174.600 0.092 0.000 1.327 83 S CA -0.624 57.639 58.200 0.106 0.000 1.055 83 S CB 0.376 63.638 63.200 0.103 0.000 0.868 83 S HN 0.404 nan 8.310 nan 0.000 0.506 84 A N 6.600 129.459 122.820 0.065 0.000 2.511 84 A HA 0.346 4.666 4.320 -0.000 0.000 0.242 84 A C -0.807 176.778 177.584 0.001 0.000 1.069 84 A CA -1.017 51.041 52.037 0.035 0.000 0.763 84 A CB -0.241 18.780 19.000 0.034 0.000 1.001 84 A HN 0.808 nan 8.150 nan 0.000 0.498 85 P HA -0.201 nan 4.420 nan 0.000 0.217 85 P C 0.652 177.913 177.300 -0.065 0.000 1.148 85 P CA 1.571 64.619 63.100 -0.086 0.000 0.828 85 P CB 0.229 31.872 31.700 -0.095 0.000 0.783 86 E N -0.370 119.811 120.200 -0.031 0.000 2.106 86 E HA -0.118 4.231 4.350 -0.000 0.000 0.192 86 E C 2.313 178.903 176.600 -0.017 0.000 0.984 86 E CA 0.702 57.090 56.400 -0.020 0.000 0.806 86 E CB -0.688 29.010 29.700 -0.004 0.000 0.750 86 E HN 0.197 nan 8.360 nan 0.000 0.458 87 R N 0.670 121.166 120.500 -0.007 0.000 2.083 87 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 87 R C 2.140 178.414 176.300 -0.043 0.000 1.137 87 R CA 1.502 57.599 56.100 -0.006 0.000 0.951 87 R CB -0.313 30.002 30.300 0.024 0.000 0.851 87 R HN 0.191 nan 8.270 nan 0.000 0.434 88 I N 0.701 121.245 120.570 -0.043 0.000 2.163 88 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 88 I C 2.408 178.491 176.117 -0.056 0.000 1.085 88 I CA 0.933 62.201 61.300 -0.052 0.000 1.347 88 I CB -0.381 37.555 38.000 -0.106 0.000 1.044 88 I HN 0.225 nan 8.210 nan 0.000 0.408 89 L N 1.106 122.297 121.223 -0.053 0.000 2.013 89 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 89 L C 2.685 179.531 176.870 -0.039 0.000 1.073 89 L CA 2.277 57.097 54.840 -0.033 0.000 0.753 89 L CB -0.665 41.377 42.059 -0.029 0.000 0.890 89 L HN 0.242 nan 8.230 nan 0.000 0.432 90 A N -0.497 122.296 122.820 -0.045 0.000 1.865 90 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 90 A C 2.264 179.787 177.584 -0.102 0.000 1.191 90 A CA 2.152 54.164 52.037 -0.041 0.000 0.623 90 A CB -0.935 18.055 19.000 -0.017 0.000 0.826 90 A HN 0.467 nan 8.150 nan 0.000 0.444 91 I N -0.374 120.062 120.570 -0.224 0.000 2.194 91 I HA -0.304 3.865 4.170 -0.000 0.000 0.246 91 I C 2.320 178.257 176.117 -0.301 0.000 1.093 91 I CA 1.571 62.554 61.300 -0.527 0.000 1.355 91 I CB -0.356 37.243 38.000 -0.668 0.000 1.046 91 I HN 0.334 nan 8.210 nan 0.000 0.413 92 I N 0.126 120.614 120.570 -0.135 0.000 2.226 92 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 92 I C 2.571 178.674 176.117 -0.022 0.000 1.100 92 I CA 1.222 62.490 61.300 -0.052 0.000 1.374 92 I CB -0.419 37.581 38.000 -0.002 0.000 1.057 92 I HN 0.211 nan 8.210 nan 0.000 0.413 93 E N 0.734 120.924 120.200 -0.017 0.000 2.110 93 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 93 E C 2.285 178.907 176.600 0.037 0.000 0.988 93 E CA 1.394 57.800 56.400 0.010 0.000 0.804 93 E CB -0.059 29.648 29.700 0.011 0.000 0.745 93 E HN 0.547 nan 8.360 nan 0.000 0.458 94 I N 0.345 120.946 120.570 0.052 0.000 2.400 94 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 94 I C 2.389 178.607 176.117 0.168 0.000 1.109 94 I CA 0.912 62.292 61.300 0.133 0.000 1.425 94 I CB -0.123 38.023 38.000 0.242 0.000 1.094 94 I HN -0.043 nan 8.210 nan 0.000 0.425 95 A N 0.013 122.925 122.820 0.153 0.000 2.021 95 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 95 A C 1.114 178.761 177.584 0.106 0.000 1.163 95 A CA 0.187 52.343 52.037 0.198 0.000 0.676 95 A CB -0.237 18.892 19.000 0.215 0.000 0.818 95 A HN 0.355 nan 8.150 nan 0.000 0.453 96 K N -0.420 120.017 120.400 0.061 0.000 3.490 96 K HA -0.124 4.196 4.320 -0.000 0.000 0.273 96 K C -2.418 174.201 176.600 0.032 0.000 0.916 96 K CA 0.465 56.773 56.287 0.036 0.000 0.718 96 K CB -1.624 30.897 32.500 0.036 0.000 1.477 96 K HN 0.494 nan 8.250 nan 0.000 0.452 97 P HA -0.074 nan 4.420 nan 0.000 0.266 97 P C 0.688 177.982 177.300 -0.010 0.000 1.195 97 P CA 0.253 63.363 63.100 0.017 0.000 0.768 97 P CB 1.232 32.935 31.700 0.006 0.000 0.838 98 S N 1.906 117.597 115.700 -0.016 0.000 2.561 98 S HA 0.104 4.574 4.470 -0.000 0.000 0.225 98 S C 0.495 175.048 174.600 -0.078 0.000 0.977 98 S CA 0.144 58.320 58.200 -0.039 0.000 0.926 98 S CB -0.531 62.650 63.200 -0.032 0.000 0.769 98 S HN 0.439 nan 8.310 nan 0.000 0.533 99 L N -0.193 120.977 121.223 -0.088 0.000 2.612 99 L HA 0.600 4.940 4.340 -0.000 0.000 0.256 99 L C -2.027 174.774 176.870 -0.115 0.000 0.949 99 L CA -0.609 54.159 54.840 -0.119 0.000 0.867 99 L CB 1.843 43.807 42.059 -0.157 0.000 1.417 99 L HN 0.172 nan 8.230 nan 0.000 0.414 100 I N 4.940 125.413 120.570 -0.162 0.000 2.389 100 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 100 I C -0.688 175.316 176.117 -0.187 0.000 0.999 100 I CA -0.364 60.809 61.300 -0.210 0.000 1.129 100 I CB 1.653 39.392 38.000 -0.434 0.000 1.288 100 I HN 0.430 nan 8.210 nan 0.000 0.444 101 I N 5.990 126.503 120.570 -0.095 0.000 2.330 101 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 101 I C 0.283 176.404 176.117 0.006 0.000 1.001 101 I CA -0.359 60.911 61.300 -0.051 0.000 1.193 101 I CB 1.592 39.579 38.000 -0.022 0.000 1.345 101 I HN 0.607 nan 8.210 nan 0.000 0.461 102 A N 7.408 130.229 122.820 0.003 0.000 2.540 102 A HA 0.408 4.728 4.320 -0.000 0.000 0.340 102 A C 0.989 178.654 177.584 0.134 0.000 1.424 102 A CA -0.384 51.749 52.037 0.159 0.000 0.940 102 A CB -0.027 19.035 19.000 0.103 0.000 1.149 102 A HN 0.657 nan 8.150 nan 0.000 0.505 103 I N 0.218 120.846 120.570 0.097 0.000 2.286 103 I HA -0.026 4.144 4.170 -0.000 0.000 0.245 103 I C 1.096 177.223 176.117 0.017 0.000 1.104 103 I CA 1.243 62.533 61.300 -0.016 0.000 1.397 103 I CB -0.651 37.274 38.000 -0.125 0.000 1.072 103 I HN 0.472 nan 8.210 nan 0.000 0.417 104 E N 0.812 121.059 120.200 0.079 0.000 2.254 104 E HA 0.150 4.500 4.350 -0.000 0.000 0.261 104 E C -0.050 176.739 176.600 0.314 0.000 1.051 104 E CA -0.554 55.916 56.400 0.117 0.000 0.902 104 E CB 1.010 30.703 29.700 -0.011 0.000 1.168 104 E HN 0.129 nan 8.360 nan 0.000 0.423 105 E N 1.359 121.705 120.200 0.244 0.000 2.324 105 E HA 0.003 4.353 4.350 -0.000 0.000 0.271 105 E C -0.820 175.935 176.600 0.257 0.000 1.028 105 E CA -0.176 56.351 56.400 0.212 0.000 0.890 105 E CB 0.298 30.066 29.700 0.113 0.000 1.004 105 E HN 0.189 nan 8.360 nan 0.000 0.431 106 F N 7.192 127.119 119.950 -0.038 0.000 2.504 106 F HA 0.154 4.681 4.527 -0.000 0.000 0.369 106 F C -1.393 174.261 175.800 -0.244 0.000 1.082 106 F CA -1.961 55.850 58.000 -0.314 0.000 1.216 106 F CB 1.039 39.869 39.000 -0.283 0.000 1.108 106 F HN 0.476 nan 8.300 nan 0.000 0.554 107 P HA 0.076 nan 4.420 nan 0.000 0.240 107 P C -0.393 176.671 177.300 -0.394 0.000 1.190 107 P CA 0.824 63.654 63.100 -0.449 0.000 0.781 107 P CB 0.388 31.848 31.700 -0.401 0.000 0.931 108 L N -0.316 120.569 121.223 -0.564 0.000 2.334 108 L HA 0.468 4.808 4.340 -0.000 0.000 0.270 108 L C 0.243 177.136 176.870 0.038 0.000 1.018 108 L CA -0.830 53.867 54.840 -0.238 0.000 0.811 108 L CB 1.688 43.592 42.059 -0.258 0.000 1.271 108 L HN -0.241 nan 8.230 nan 0.000 0.443 109 T N -0.385 114.189 114.554 0.033 0.000 2.770 109 T HA 0.593 4.943 4.350 -0.000 0.000 0.297 109 T C -0.393 174.343 174.700 0.059 0.000 0.997 109 T CA -0.515 61.618 62.100 0.056 0.000 0.949 109 T CB 0.679 69.558 68.868 0.018 0.000 0.941 109 T HN 0.206 nan 8.240 nan 0.000 0.457 110 I N 2.824 123.434 120.570 0.067 0.000 2.464 110 I HA 0.277 4.447 4.170 -0.000 0.000 0.277 110 I C 0.550 176.669 176.117 0.003 0.000 1.040 110 I CA -0.782 60.542 61.300 0.040 0.000 1.153 110 I CB 0.774 38.804 38.000 0.049 0.000 1.274 110 I HN 0.754 nan 8.210 nan 0.000 0.469 111 E N 3.910 124.112 120.200 0.002 0.000 2.415 111 E HA 0.268 4.618 4.350 -0.000 0.000 0.263 111 E C 0.993 177.586 176.600 -0.012 0.000 0.995 111 E CA 0.623 57.019 56.400 -0.006 0.000 0.915 111 E CB 0.782 30.480 29.700 -0.004 0.000 0.951 111 E HN 0.892 nan 8.360 nan 0.000 0.449 112 G N 3.352 112.141 108.800 -0.019 0.000 2.131 112 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.223 112 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.223 112 G C 0.034 174.917 174.900 -0.029 0.000 0.990 112 G CA -0.255 44.833 45.100 -0.021 0.000 0.671 112 G HN 0.479 nan 8.290 nan 0.000 0.521 113 I N 0.609 121.153 120.570 -0.044 0.000 2.680 113 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 113 I C 0.208 176.276 176.117 -0.082 0.000 1.244 113 I CA -0.880 60.383 61.300 -0.061 0.000 1.042 113 I CB 2.166 40.126 38.000 -0.067 0.000 1.277 113 I HN 0.062 nan 8.210 nan 0.000 0.423 114 S N 5.563 121.212 115.700 -0.085 0.000 2.560 114 S HA 0.340 4.810 4.470 -0.000 0.000 0.284 114 S C -0.422 174.101 174.600 -0.128 0.000 1.327 114 S CA -0.236 57.909 58.200 -0.091 0.000 1.055 114 S CB 0.672 63.820 63.200 -0.086 0.000 0.868 114 S HN 0.424 nan 8.310 nan 0.000 0.506 115 L N 4.138 125.285 121.223 -0.127 0.000 2.333 115 L HA 0.605 4.945 4.340 -0.000 0.000 0.280 115 L C -1.122 175.688 176.870 -0.101 0.000 1.004 115 L CA -0.618 54.117 54.840 -0.175 0.000 0.820 115 L CB 1.188 43.112 42.059 -0.224 0.000 1.247 115 L HN 0.409 nan 8.230 nan 0.000 0.416 116 V N 4.248 124.111 119.914 -0.085 0.000 2.394 116 V HA 0.438 4.558 4.120 -0.000 0.000 0.282 116 V C 0.388 176.466 176.094 -0.026 0.000 1.031 116 V CA -0.232 62.066 62.300 -0.003 0.000 0.881 116 V CB 1.664 33.534 31.823 0.079 0.000 0.982 116 V HN 0.929 nan 8.190 nan 0.000 0.451 117 S N 4.830 120.521 115.700 -0.015 0.000 2.672 117 S HA 0.384 4.854 4.470 -0.000 0.000 0.276 117 S C 0.878 175.456 174.600 -0.036 0.000 1.207 117 S CA -0.502 57.685 58.200 -0.021 0.000 1.002 117 S CB 1.365 64.553 63.200 -0.020 0.000 0.998 117 S HN 0.563 nan 8.310 nan 0.000 0.542 118 L N 2.123 123.329 121.223 -0.029 0.000 1.990 118 L HA -0.102 4.237 4.340 -0.000 0.000 0.213 118 L C 2.651 179.474 176.870 -0.078 0.000 1.072 118 L CA 2.830 57.640 54.840 -0.051 0.000 0.755 118 L CB -1.478 40.562 42.059 -0.033 0.000 0.889 118 L HN 1.000 nan 8.230 nan 0.000 0.432 119 S N -1.680 113.980 115.700 -0.068 0.000 2.399 119 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 119 S C 1.826 176.352 174.600 -0.124 0.000 1.022 119 S CA 1.162 59.313 58.200 -0.083 0.000 0.983 119 S CB -0.738 62.425 63.200 -0.061 0.000 0.803 119 S HN 0.639 nan 8.310 nan 0.000 0.480 120 E N 0.721 120.841 120.200 -0.133 0.000 2.077 120 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 120 E C 1.973 178.358 176.600 -0.358 0.000 0.989 120 E CA 1.188 57.453 56.400 -0.225 0.000 0.800 120 E CB -0.193 29.422 29.700 -0.141 0.000 0.746 120 E HN 0.444 nan 8.360 nan 0.000 0.452 121 I N 1.632 122.059 120.570 -0.238 0.000 2.179 121 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 121 I C 2.270 178.251 176.117 -0.226 0.000 1.088 121 I CA 1.372 62.530 61.300 -0.238 0.000 1.357 121 I CB -1.104 36.806 38.000 -0.151 0.000 1.051 121 I HN 0.138 nan 8.210 nan 0.000 0.409 122 E N 0.688 120.786 120.200 -0.169 0.000 2.085 122 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 122 E C 2.342 178.851 176.600 -0.151 0.000 0.994 122 E CA 1.507 57.826 56.400 -0.135 0.000 0.801 122 E CB -0.115 29.525 29.700 -0.100 0.000 0.743 122 E HN 0.401 nan 8.360 nan 0.000 0.453 123 S N 0.679 116.266 115.700 -0.188 0.000 2.368 123 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 123 S C 2.088 176.551 174.600 -0.228 0.000 1.030 123 S CA 1.011 59.097 58.200 -0.189 0.000 0.999 123 S CB -0.130 62.952 63.200 -0.198 0.000 0.844 123 S HN 0.400 nan 8.310 nan 0.000 0.459 124 A N 1.921 124.525 122.820 -0.360 0.000 1.902 124 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 124 A C 2.042 179.525 177.584 -0.167 0.000 1.181 124 A CA 1.360 53.195 52.037 -0.336 0.000 0.623 124 A CB -0.448 18.210 19.000 -0.570 0.000 0.818 124 A HN 0.398 nan 8.150 nan 0.000 0.443 125 K N -0.670 119.638 120.400 -0.154 0.000 2.044 125 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 125 K C 1.918 178.478 176.600 -0.067 0.000 1.049 125 K CA 1.616 57.848 56.287 -0.092 0.000 0.927 125 K CB -0.486 31.968 32.500 -0.077 0.000 0.713 125 K HN 0.442 nan 8.250 nan 0.000 0.443 126 L N 0.530 121.706 121.223 -0.079 0.000 2.079 126 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 126 L C 2.279 179.122 176.870 -0.045 0.000 1.081 126 L CA 1.222 56.026 54.840 -0.060 0.000 0.752 126 L CB -0.331 41.687 42.059 -0.068 0.000 0.896 126 L HN 0.195 nan 8.230 nan 0.000 0.433 127 A N -1.200 121.589 122.820 -0.051 0.000 2.209 127 A HA -0.127 4.193 4.320 -0.000 0.000 0.212 127 A C 0.935 178.513 177.584 -0.010 0.000 1.158 127 A CA 0.284 52.304 52.037 -0.029 0.000 0.742 127 A CB -0.462 18.521 19.000 -0.028 0.000 0.790 127 A HN 0.530 nan 8.150 nan 0.000 0.472 128 E N -0.864 119.329 120.200 -0.012 0.000 2.165 128 E HA -0.223 4.127 4.350 -0.000 0.000 0.203 128 E C -0.374 176.240 176.600 0.023 0.000 1.335 128 E CA 0.249 56.651 56.400 0.005 0.000 0.708 128 E CB -1.335 28.369 29.700 0.007 0.000 1.105 128 E HN 0.717 nan 8.360 nan 0.000 0.346 129 M N 1.110 120.728 119.600 0.030 0.000 2.245 129 M HA 0.147 4.627 4.480 -0.000 0.000 0.344 129 M C -1.710 174.639 176.300 0.082 0.000 1.170 129 M CA -1.088 54.247 55.300 0.058 0.000 1.135 129 M CB 0.243 32.889 32.600 0.076 0.000 1.574 129 M HN -0.031 nan 8.290 nan 0.000 0.452 130 P HA 0.283 nan 4.420 nan 0.000 0.280 130 P C -1.853 175.569 177.300 0.204 0.000 1.272 130 P CA -0.283 62.886 63.100 0.114 0.000 0.819 130 P CB 0.899 32.642 31.700 0.072 0.000 1.122 131 Y N -1.787 118.521 120.300 0.014 0.000 2.441 131 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 131 Y C -0.688 175.212 175.900 -0.000 0.000 1.061 131 Y CA -0.373 57.731 58.100 0.007 0.000 1.032 131 Y CB 1.306 39.768 38.460 0.002 0.000 1.266 131 Y HN 0.479 nan 8.280 nan 0.000 0.441 132 E N 4.803 124.685 120.200 -0.531 0.000 2.145 132 E HA 0.550 4.900 4.350 -0.000 0.000 0.270 132 E C -0.976 175.227 176.600 -0.662 0.000 0.906 132 E CA -1.097 55.059 56.400 -0.406 0.000 0.761 132 E CB 1.022 30.579 29.700 -0.239 0.000 1.116 132 E HN 0.706 nan 8.360 nan 0.000 0.408 133 R N 1.557 121.873 120.500 -0.308 0.000 2.421 133 R HA 0.270 4.610 4.340 -0.000 0.000 0.305 133 R C 0.871 177.060 176.300 -0.184 0.000 1.039 133 R CA 1.013 57.002 56.100 -0.185 0.000 1.003 133 R CB 0.438 30.739 30.300 0.002 0.000 0.959 133 R HN 0.820 nan 8.270 nan 0.000 0.427 134 T N -1.698 112.720 114.554 -0.227 0.000 3.057 134 T HA 0.016 4.366 4.350 -0.000 0.000 0.254 134 T C 0.525 175.231 174.700 0.010 0.000 0.965 134 T CA -0.218 61.836 62.100 -0.078 0.000 0.978 134 T CB 0.151 69.029 68.868 0.016 0.000 1.169 134 T HN 0.803 nan 8.240 nan 0.000 0.489 135 H N 0.402 119.470 119.070 -0.002 0.000 2.591 135 H HA 0.744 5.300 4.556 -0.000 0.000 0.241 135 H C -0.487 174.840 175.328 -0.002 0.000 1.292 135 H CA -0.728 55.314 56.048 -0.010 0.000 1.022 135 H CB -0.170 29.575 29.762 -0.028 0.000 1.875 135 H HN 0.006 nan 8.280 nan 0.000 0.570 136 S N 1.285 116.950 115.700 -0.058 0.000 2.560 136 S HA 0.041 4.511 4.470 -0.000 0.000 0.284 136 S C 0.654 175.269 174.600 0.025 0.000 1.327 136 S CA -0.291 57.900 58.200 -0.016 0.000 1.055 136 S CB 1.010 64.228 63.200 0.031 0.000 0.868 136 S HN 0.602 nan 8.310 nan 0.000 0.506 137 V N 3.052 122.967 119.914 0.001 0.000 2.509 137 V HA 0.327 4.447 4.120 -0.000 0.000 0.297 137 V C -0.236 175.988 176.094 0.217 0.000 1.014 137 V CA 0.540 62.863 62.300 0.039 0.000 1.127 137 V CB 0.170 31.949 31.823 -0.074 0.000 0.925 137 V HN 0.741 nan 8.190 nan 0.000 0.480 138 K N 4.577 125.074 120.400 0.162 0.000 2.508 138 K HA 0.769 5.089 4.320 -0.000 0.000 0.260 138 K C 0.504 177.152 176.600 0.080 0.000 0.949 138 K CA 0.389 56.748 56.287 0.121 0.000 0.834 138 K CB 1.780 34.307 32.500 0.045 0.000 1.365 138 K HN 1.274 nan 8.250 nan 0.000 0.437 139 G N 2.157 110.967 108.800 0.016 0.000 2.665 139 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.326 139 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.326 139 G C 0.272 175.202 174.900 0.051 0.000 1.231 139 G CA 0.807 45.914 45.100 0.012 0.000 0.992 139 G HN 0.706 nan 8.290 nan 0.000 0.549 140 D N 2.469 122.880 120.400 0.020 0.000 2.349 140 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 140 D C 0.476 176.776 176.300 0.000 0.000 1.029 140 D CA 0.545 54.546 54.000 0.002 0.000 0.879 140 D CB -0.221 40.566 40.800 -0.021 0.000 0.906 140 D HN 0.406 nan 8.370 nan 0.000 0.528 141 D N 1.573 121.987 120.400 0.024 0.000 2.423 141 D HA -0.005 4.635 4.640 -0.000 0.000 0.238 141 D C 0.637 176.943 176.300 0.009 0.000 1.142 141 D CA 0.227 54.234 54.000 0.011 0.000 0.884 141 D CB 0.485 41.298 40.800 0.021 0.000 1.199 141 D HN -0.096 nan 8.370 nan 0.000 0.438 142 N N 1.259 119.939 118.700 -0.032 0.000 2.483 142 N HA -0.053 4.687 4.740 -0.000 0.000 0.264 142 N C 0.427 175.913 175.510 -0.040 0.000 1.197 142 N CA 0.102 53.112 53.050 -0.067 0.000 0.927 142 N CB 0.747 39.182 38.487 -0.086 0.000 1.065 142 N HN 0.512 nan 8.380 nan 0.000 0.461 143 Y N 2.479 122.649 120.300 -0.218 0.000 2.396 143 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 143 Y C -0.137 175.565 175.900 -0.330 0.000 1.128 143 Y CA 0.251 58.234 58.100 -0.195 0.000 1.194 143 Y CB 0.420 38.782 38.460 -0.163 0.000 1.124 143 Y HN 0.639 nan 8.280 nan 0.000 0.543 144 Y N -1.253 118.957 120.300 -0.148 0.000 2.597 144 Y HA 0.653 5.203 4.550 0.000 0.000 0.340 144 Y C -1.754 174.002 175.900 -0.240 0.000 1.097 144 Y CA -2.236 55.570 58.100 -0.490 0.000 1.037 144 Y CB 0.868 38.835 38.460 -0.822 0.000 1.305 144 Y HN -0.189 nan 8.280 nan 0.000 0.463 145 I N 3.906 124.492 120.570 0.026 0.000 2.410 145 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 145 I C -0.936 175.300 176.117 0.198 0.000 1.009 145 I CA -0.546 60.786 61.300 0.054 0.000 1.111 145 I CB 1.601 39.636 38.000 0.057 0.000 1.262 145 I HN 0.550 nan 8.210 nan 0.000 0.443 146 I N 6.043 126.724 120.570 0.185 0.000 2.339 146 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 146 I C -0.618 175.566 176.117 0.112 0.000 0.994 146 I CA -0.484 60.948 61.300 0.219 0.000 1.191 146 I CB 1.157 39.304 38.000 0.244 0.000 1.343 146 I HN 0.365 nan 8.210 nan 0.000 0.458 147 F N 4.394 124.424 119.950 0.135 0.000 2.445 147 F HA 0.148 4.675 4.527 0.000 0.000 0.359 147 F C 1.365 177.249 175.800 0.139 0.000 1.101 147 F CA -0.423 57.652 58.000 0.125 0.000 1.177 147 F CB 1.126 40.186 39.000 0.100 0.000 1.110 147 F HN 0.441 nan 8.300 nan 0.000 0.522 148 T N 0.459 115.142 114.554 0.215 0.000 2.855 148 T HA 0.418 4.768 4.350 -0.000 0.000 0.322 148 T C 0.104 174.940 174.700 0.226 0.000 1.088 148 T CA -0.768 61.450 62.100 0.196 0.000 1.104 148 T CB 0.858 69.800 68.868 0.125 0.000 0.996 148 T HN 0.518 nan 8.240 nan 0.000 0.549 149 S N -0.394 115.440 115.700 0.225 0.000 2.697 149 S HA 0.777 5.247 4.470 -0.000 0.000 0.289 149 S C 1.191 175.897 174.600 0.175 0.000 1.149 149 S CA -0.403 57.938 58.200 0.234 0.000 0.850 149 S CB 1.331 64.756 63.200 0.375 0.000 1.151 149 S HN 1.788 nan 8.310 nan 0.000 0.491 150 G N -0.544 108.351 108.800 0.159 0.000 2.234 150 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.260 150 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.260 150 G C 0.310 175.272 174.900 0.104 0.000 0.987 150 G CA 0.949 46.120 45.100 0.119 0.000 0.625 150 G HN 1.258 nan 8.290 nan 0.000 0.532 151 T N -0.370 114.247 114.554 0.105 0.000 2.923 151 T HA 0.872 5.222 4.350 -0.000 0.000 0.281 151 T C 0.555 175.304 174.700 0.082 0.000 0.995 151 T CA 0.812 62.965 62.100 0.089 0.000 0.985 151 T CB 0.946 69.862 68.868 0.079 0.000 1.114 151 T HN 1.134 nan 8.240 nan 0.000 0.548 152 T N -1.973 112.622 114.554 0.069 0.000 2.938 152 T HA 0.838 5.188 4.350 -0.000 0.000 0.285 152 T C 0.603 175.333 174.700 0.051 0.000 1.028 152 T CA -0.089 62.047 62.100 0.060 0.000 1.005 152 T CB 1.065 69.965 68.868 0.053 0.000 1.157 152 T HN 2.303 nan 8.240 nan 0.000 0.550 153 G N 0.244 109.071 108.800 0.045 0.000 2.685 153 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.387 153 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.387 153 G C -0.978 173.950 174.900 0.046 0.000 1.324 153 G CA -1.005 44.118 45.100 0.039 0.000 0.878 153 G HN 0.845 nan 8.290 nan 0.000 0.527 154 Q N 0.869 120.695 119.800 0.043 0.000 2.330 154 Q HA 0.265 4.605 4.340 -0.000 0.000 0.279 154 Q C -1.518 174.530 176.000 0.080 0.000 1.024 154 Q CA -0.519 55.320 55.803 0.061 0.000 0.900 154 Q CB 0.470 29.242 28.738 0.058 0.000 1.221 154 Q HN 0.543 nan 8.270 nan 0.000 0.396 155 P HA 0.158 nan 4.420 nan 0.000 0.272 155 P C -0.777 176.676 177.300 0.255 0.000 1.230 155 P CA -0.041 63.194 63.100 0.226 0.000 0.788 155 P CB 0.876 32.774 31.700 0.329 0.000 0.949 156 K N 0.434 120.893 120.400 0.100 0.000 2.397 156 K HA 0.529 4.849 4.320 -0.000 0.000 0.253 156 K C 0.014 176.326 176.600 -0.481 0.000 0.932 156 K CA -0.705 55.465 56.287 -0.196 0.000 0.795 156 K CB 2.216 34.377 32.500 -0.565 0.000 1.159 156 K HN 0.552 nan 8.250 nan 0.000 0.424 157 G N 1.852 110.075 108.800 -0.961 0.000 2.404 157 G HA2 0.314 4.274 3.960 -0.000 0.000 0.316 157 G HA3 0.314 4.274 3.960 -0.000 0.000 0.316 157 G C -0.300 174.352 174.900 -0.413 0.000 1.074 157 G CA -0.395 43.779 45.100 -1.544 0.000 0.989 157 G HN 0.322 nan 8.290 nan 0.000 0.430 158 V N 3.568 123.366 119.914 -0.193 0.000 2.455 158 V HA 0.120 4.240 4.120 -0.000 0.000 0.273 158 V C 0.375 176.373 176.094 -0.159 0.000 1.045 158 V CA -0.223 62.038 62.300 -0.065 0.000 0.976 158 V CB 0.803 32.634 31.823 0.013 0.000 0.993 158 V HN 0.735 nan 8.190 nan 0.000 0.475 159 Q N 5.048 124.719 119.800 -0.214 0.000 2.294 159 Q HA 0.486 4.826 4.340 -0.000 0.000 0.257 159 Q C -0.846 174.975 176.000 -0.298 0.000 0.955 159 Q CA -0.296 55.367 55.803 -0.233 0.000 0.936 159 Q CB 1.531 30.145 28.738 -0.207 0.000 1.188 159 Q HN 0.517 nan 8.270 nan 0.000 0.420 160 I N 2.473 122.784 120.570 -0.433 0.000 2.406 160 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 160 I C 0.485 176.360 176.117 -0.403 0.000 0.999 160 I CA -0.363 60.612 61.300 -0.541 0.000 1.124 160 I CB 1.422 38.810 38.000 -1.020 0.000 1.289 160 I HN 0.625 nan 8.210 nan 0.000 0.441 161 S N 4.267 119.836 115.700 -0.218 0.000 2.669 161 S HA 0.269 4.739 4.470 -0.000 0.000 0.270 161 S C 1.251 175.877 174.600 0.043 0.000 1.225 161 S CA -0.204 57.959 58.200 -0.062 0.000 0.991 161 S CB 1.153 64.335 63.200 -0.032 0.000 0.987 161 S HN 0.715 nan 8.310 nan 0.000 0.552 162 H N 0.430 119.559 119.070 0.099 0.000 2.319 162 H HA -0.131 4.425 4.556 0.000 0.000 0.299 162 H C 1.104 176.467 175.328 0.059 0.000 1.092 162 H CA 2.043 58.197 56.048 0.176 0.000 1.302 162 H CB -0.018 29.891 29.762 0.245 0.000 1.373 162 H HN 0.690 nan 8.280 nan 0.000 0.497 163 D N -0.281 120.221 120.400 0.169 0.000 2.117 163 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 163 D C 1.747 178.077 176.300 0.051 0.000 0.987 163 D CA 1.117 55.159 54.000 0.070 0.000 0.829 163 D CB -0.440 40.373 40.800 0.023 0.000 0.961 163 D HN 0.539 nan 8.370 nan 0.000 0.460 164 N N 0.163 118.872 118.700 0.015 0.000 2.036 164 N HA -0.174 4.566 4.740 -0.000 0.000 0.195 164 N C 1.787 177.310 175.510 0.021 0.000 1.037 164 N CA 0.598 53.639 53.050 -0.016 0.000 0.855 164 N CB -0.152 38.278 38.487 -0.095 0.000 1.033 164 N HN 0.036 nan 8.380 nan 0.000 0.423 165 L N 1.298 122.518 121.223 -0.004 0.000 2.046 165 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 165 L C 1.757 178.685 176.870 0.097 0.000 1.077 165 L CA 1.427 56.273 54.840 0.010 0.000 0.747 165 L CB -0.408 41.548 42.059 -0.171 0.000 0.896 165 L HN 0.225 nan 8.230 nan 0.000 0.432 166 L N -1.372 119.920 121.223 0.115 0.000 2.093 166 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 166 L C 2.696 179.614 176.870 0.080 0.000 1.085 166 L CA 1.289 56.192 54.840 0.105 0.000 0.755 166 L CB -0.773 41.350 42.059 0.107 0.000 0.904 166 L HN 0.390 nan 8.230 nan 0.000 0.435 167 S N 0.136 115.889 115.700 0.087 0.000 2.356 167 S HA -0.258 4.212 4.470 -0.000 0.000 0.223 167 S C 2.028 176.717 174.600 0.148 0.000 1.032 167 S CA 1.443 59.695 58.200 0.087 0.000 1.005 167 S CB -0.376 62.859 63.200 0.058 0.000 0.867 167 S HN 0.431 nan 8.310 nan 0.000 0.449 168 F N 1.868 121.849 119.950 0.052 0.000 2.102 168 F HA -0.071 4.455 4.527 -0.000 0.000 0.298 168 F C 2.377 178.255 175.800 0.129 0.000 1.105 168 F CA 2.082 60.159 58.000 0.129 0.000 1.239 168 F CB -0.861 38.165 39.000 0.043 0.000 0.991 168 F HN 0.205 nan 8.300 nan 0.000 0.474 169 T N 0.673 115.121 114.554 -0.177 0.000 2.737 169 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 169 T C 1.773 176.300 174.700 -0.289 0.000 1.038 169 T CA 1.339 63.224 62.100 -0.359 0.000 1.144 169 T CB -0.472 68.326 68.868 -0.116 0.000 0.866 169 T HN 0.278 nan 8.240 nan 0.000 0.434 170 N N 0.175 118.810 118.700 -0.108 0.000 2.094 170 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 170 N C 1.588 177.068 175.510 -0.051 0.000 1.023 170 N CA 1.360 54.376 53.050 -0.058 0.000 0.857 170 N CB -0.356 38.137 38.487 0.010 0.000 1.013 170 N HN 0.555 nan 8.380 nan 0.000 0.426 171 W N 1.791 122.961 121.300 -0.215 0.000 2.355 171 W HA -0.064 4.596 4.660 -0.000 0.000 0.309 171 W C 2.410 178.782 176.519 -0.245 0.000 1.206 171 W CA 1.250 58.487 57.345 -0.179 0.000 1.284 171 W CB -0.702 28.674 29.460 -0.140 0.000 1.145 171 W HN -0.020 nan 8.180 nan 0.000 0.502 172 M N 0.679 119.789 119.600 -0.818 0.000 2.117 172 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 172 M C 2.052 177.909 176.300 -0.737 0.000 1.065 172 M CA 2.576 57.126 55.300 -1.250 0.000 1.114 172 M CB -0.564 31.147 32.600 -1.482 0.000 1.361 172 M HN 0.270 nan 8.290 nan 0.000 0.408 173 I N -3.108 117.180 120.570 -0.470 0.000 3.428 173 I HA 0.006 4.176 4.170 -0.000 0.000 0.286 173 I C 1.074 177.079 176.117 -0.186 0.000 1.287 173 I CA 0.594 61.726 61.300 -0.279 0.000 1.396 173 I CB -0.328 37.563 38.000 -0.181 0.000 1.062 173 I HN 0.145 nan 8.210 nan 0.000 0.471 174 E N 1.239 121.322 120.200 -0.194 0.000 2.460 174 E HA 0.097 4.447 4.350 -0.000 0.000 0.200 174 E C -0.219 176.318 176.600 -0.106 0.000 1.011 174 E CA 0.206 56.543 56.400 -0.105 0.000 0.912 174 E CB 0.166 29.839 29.700 -0.045 0.000 0.953 174 E HN 0.578 nan 8.360 nan 0.000 0.494 175 D N -0.259 120.019 120.400 -0.204 0.000 2.350 175 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 175 D C 1.000 177.256 176.300 -0.074 0.000 1.119 175 D CA 0.192 54.095 54.000 -0.161 0.000 0.886 175 D CB 1.320 41.914 40.800 -0.343 0.000 1.195 175 D HN -0.037 nan 8.370 nan 0.000 0.437 176 A N 3.512 126.305 122.820 -0.045 0.000 1.968 176 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 176 A C 2.028 179.605 177.584 -0.012 0.000 1.169 176 A CA 1.392 53.415 52.037 -0.024 0.000 0.638 176 A CB -0.692 18.288 19.000 -0.035 0.000 0.812 176 A HN 0.654 nan 8.150 nan 0.000 0.446 177 A N -0.484 122.303 122.820 -0.054 0.000 1.841 177 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 177 A C 1.962 179.507 177.584 -0.064 0.000 1.195 177 A CA 1.465 53.455 52.037 -0.079 0.000 0.611 177 A CB -0.924 17.982 19.000 -0.156 0.000 0.835 177 A HN 0.456 nan 8.150 nan 0.000 0.443 178 F N -0.537 119.325 119.950 -0.146 0.000 2.095 178 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 178 F C 1.100 176.866 175.800 -0.056 0.000 1.104 178 F CA 1.565 59.425 58.000 -0.233 0.000 1.232 178 F CB -0.373 38.272 39.000 -0.592 0.000 0.987 178 F HN 0.385 nan 8.300 nan 0.000 0.475 179 D N 0.531 120.991 120.400 0.100 0.000 2.812 179 D HA -0.170 4.470 4.640 -0.000 0.000 0.237 179 D C -0.829 175.461 176.300 -0.017 0.000 1.162 179 D CA 0.070 54.108 54.000 0.063 0.000 0.740 179 D CB -0.902 39.992 40.800 0.156 0.000 1.000 179 D HN -0.070 nan 8.370 nan 0.000 0.416 180 V N 2.257 122.140 119.914 -0.051 0.000 2.455 180 V HA 0.375 4.495 4.120 -0.000 0.000 0.273 180 V C -1.184 174.873 176.094 -0.062 0.000 1.045 180 V CA -1.094 61.158 62.300 -0.079 0.000 0.976 180 V CB 0.871 32.643 31.823 -0.085 0.000 0.993 180 V HN 0.332 nan 8.190 nan 0.000 0.475 181 P HA 0.183 nan 4.420 nan 0.000 0.270 181 P C -0.186 177.100 177.300 -0.023 0.000 1.223 181 P CA -0.486 62.601 63.100 -0.023 0.000 0.785 181 P CB 0.487 32.182 31.700 -0.007 0.000 0.923 182 K N 1.536 121.922 120.400 -0.023 0.000 2.485 182 K HA -0.029 4.291 4.320 -0.000 0.000 0.277 182 K C 0.338 176.898 176.600 -0.066 0.000 0.990 182 K CA 0.363 56.622 56.287 -0.046 0.000 0.994 182 K CB -0.147 32.323 32.500 -0.049 0.000 0.906 182 K HN 0.440 nan 8.250 nan 0.000 0.488 183 Q N -0.452 119.271 119.800 -0.129 0.000 2.439 183 Q HA -0.169 4.171 4.340 -0.000 0.000 0.325 183 Q C -2.254 173.774 176.000 0.047 0.000 1.372 183 Q CA -0.105 55.612 55.803 -0.143 0.000 0.909 183 Q CB -1.518 27.022 28.738 -0.331 0.000 1.167 183 Q HN 0.453 nan 8.270 nan 0.000 0.418 184 P HA -0.038 nan 4.420 nan 0.000 0.271 184 P C -0.350 177.053 177.300 0.172 0.000 1.218 184 P CA 0.357 63.511 63.100 0.089 0.000 0.780 184 P CB 0.758 32.494 31.700 0.059 0.000 0.901 185 Q N 3.072 122.974 119.800 0.171 0.000 2.430 185 Q HA 0.431 4.771 4.340 -0.000 0.000 0.245 185 Q C -0.098 176.010 176.000 0.181 0.000 1.021 185 Q CA 0.025 55.995 55.803 0.278 0.000 0.867 185 Q CB 1.120 29.990 28.738 0.221 0.000 1.210 185 Q HN 0.535 nan 8.270 nan 0.000 0.487 186 M N 2.854 122.611 119.600 0.262 0.000 2.253 186 M HA 0.277 4.757 4.480 -0.000 0.000 0.314 186 M C -0.259 176.095 176.300 0.090 0.000 1.019 186 M CA -1.265 54.108 55.300 0.121 0.000 0.932 186 M CB 1.966 34.653 32.600 0.146 0.000 1.606 186 M HN 0.386 nan 8.290 nan 0.000 0.430 187 L N 3.325 124.508 121.223 -0.068 0.000 2.559 187 L HA 0.200 4.540 4.340 -0.000 0.000 0.282 187 L C 0.037 176.657 176.870 -0.417 0.000 1.232 187 L CA 0.818 55.539 54.840 -0.197 0.000 0.885 187 L CB 0.591 42.462 42.059 -0.313 0.000 1.131 187 L HN 0.857 nan 8.230 nan 0.000 0.498 188 A N 5.509 127.990 122.820 -0.565 0.000 3.064 188 A HA 0.273 4.593 4.320 -0.000 0.000 0.339 188 A C 0.627 177.718 177.584 -0.822 0.000 1.078 188 A CA -0.450 50.852 52.037 -1.225 0.000 0.869 188 A CB 0.144 18.569 19.000 -0.958 0.000 1.067 188 A HN 0.865 nan 8.150 nan 0.000 0.480 189 Q N 0.768 120.184 119.800 -0.641 0.000 2.134 189 Q HA 0.093 4.433 4.340 -0.000 0.000 0.195 189 Q C -1.706 174.118 176.000 -0.293 0.000 0.958 189 Q CA 0.609 56.129 55.803 -0.473 0.000 0.840 189 Q CB -0.604 27.736 28.738 -0.665 0.000 0.918 189 Q HN 0.461 nan 8.270 nan 0.000 0.467 190 P HA 0.122 nan 4.420 nan 0.000 0.267 190 P C -2.447 174.931 177.300 0.130 0.000 1.205 190 P CA -0.747 62.419 63.100 0.109 0.000 0.765 190 P CB 0.379 32.220 31.700 0.234 0.000 0.828 191 P HA -0.061 nan 4.420 nan 0.000 0.267 191 P C 0.246 177.531 177.300 -0.026 0.000 1.201 191 P CA 0.381 63.448 63.100 -0.056 0.000 0.775 191 P CB 0.196 31.800 31.700 -0.159 0.000 0.854 192 Y N 0.121 120.472 120.300 0.085 0.000 2.571 192 Y HA -0.124 4.425 4.550 -0.000 0.000 0.294 192 Y C 2.328 178.243 175.900 0.025 0.000 1.141 192 Y CA 1.443 59.615 58.100 0.119 0.000 1.308 192 Y CB -0.931 37.676 38.460 0.246 0.000 1.002 192 Y HN 0.333 nan 8.280 nan 0.000 0.551 193 S N -1.037 114.687 115.700 0.040 0.000 2.515 193 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 193 S C 0.269 174.821 174.600 -0.081 0.000 0.987 193 S CA 0.073 58.231 58.200 -0.071 0.000 0.936 193 S CB -0.835 62.234 63.200 -0.218 0.000 0.766 193 S HN 0.204 nan 8.310 nan 0.000 0.528 194 F N 2.480 122.491 119.950 0.102 0.000 2.422 194 F HA 0.329 4.856 4.527 -0.000 0.000 0.333 194 F C 1.357 177.169 175.800 0.020 0.000 1.095 194 F CA -1.098 56.943 58.000 0.068 0.000 1.038 194 F CB 1.230 40.266 39.000 0.059 0.000 1.156 194 F HN 0.048 nan 8.300 nan 0.000 0.483 195 D N 2.097 122.621 120.400 0.206 0.000 2.363 195 D HA -0.124 4.516 4.640 -0.000 0.000 0.220 195 D C 1.834 178.106 176.300 -0.047 0.000 0.994 195 D CA 0.545 54.561 54.000 0.027 0.000 0.890 195 D CB -0.110 40.702 40.800 0.021 0.000 0.906 195 D HN 0.454 nan 8.370 nan 0.000 0.530 196 L N 1.874 123.120 121.223 0.038 0.000 2.127 196 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 196 L C 2.275 179.130 176.870 -0.025 0.000 1.089 196 L CA 2.040 56.896 54.840 0.027 0.000 0.757 196 L CB -1.079 41.028 42.059 0.080 0.000 0.899 196 L HN 0.188 nan 8.230 nan 0.000 0.434 197 S N -1.956 113.718 115.700 -0.042 0.000 2.402 197 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 197 S C 1.925 176.130 174.600 -0.659 0.000 1.030 197 S CA 1.389 59.338 58.200 -0.418 0.000 1.003 197 S CB -1.361 61.721 63.200 -0.196 0.000 0.813 197 S HN 0.290 nan 8.310 nan 0.000 0.477 198 V N 2.030 121.701 119.914 -0.404 0.000 2.469 198 V HA -0.146 3.974 4.120 -0.000 0.000 0.251 198 V C 2.521 178.303 176.094 -0.520 0.000 1.064 198 V CA 2.120 63.983 62.300 -0.728 0.000 1.066 198 V CB -0.889 30.568 31.823 -0.610 0.000 0.667 198 V HN 0.615 nan 8.190 nan 0.000 0.461 199 M N -0.058 119.393 119.600 -0.249 0.000 2.460 199 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 199 M C 1.972 178.323 176.300 0.085 0.000 1.071 199 M CA 1.701 57.015 55.300 0.023 0.000 1.096 199 M CB -0.036 32.641 32.600 0.127 0.000 1.408 199 M HN 0.659 nan 8.290 nan 0.000 0.463 200 Y N -1.694 118.648 120.300 0.071 0.000 2.396 200 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 200 Y C 2.158 178.162 175.900 0.172 0.000 1.128 200 Y CA 0.279 58.451 58.100 0.120 0.000 1.194 200 Y CB -1.716 36.816 38.460 0.121 0.000 1.124 200 Y HN 0.417 nan 8.280 nan 0.000 0.543 201 W N 1.897 123.176 121.300 -0.035 0.000 2.409 201 W HA 0.118 4.778 4.660 0.000 0.000 0.299 201 W C 1.882 178.503 176.519 0.171 0.000 1.203 201 W CA 1.141 58.593 57.345 0.178 0.000 1.298 201 W CB -0.965 28.621 29.460 0.209 0.000 1.127 201 W HN 0.173 nan 8.180 nan 0.000 0.528 202 A N 2.930 125.434 122.820 -0.527 0.000 1.855 202 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 202 A C 0.333 177.873 177.584 -0.074 0.000 1.191 202 A CA 1.899 53.624 52.037 -0.521 0.000 0.613 202 A CB -2.135 16.425 19.000 -0.735 0.000 0.829 202 A HN 0.202 nan 8.150 nan 0.000 0.442 203 P HA -0.131 nan 4.420 nan 0.000 0.215 203 P C 1.420 178.762 177.300 0.070 0.000 1.157 203 P CA 1.917 64.985 63.100 -0.053 0.000 0.868 203 P CB -0.507 31.125 31.700 -0.112 0.000 0.788 204 T N 0.966 115.613 114.554 0.156 0.000 2.684 204 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 204 T C 1.942 176.797 174.700 0.259 0.000 1.036 204 T CA 1.196 63.426 62.100 0.216 0.000 1.148 204 T CB -0.769 68.277 68.868 0.297 0.000 0.863 204 T HN 0.077 nan 8.240 nan 0.000 0.436 205 L N 0.465 121.902 121.223 0.357 0.000 2.240 205 L HA 0.087 4.427 4.340 -0.000 0.000 0.211 205 L C 2.961 180.085 176.870 0.422 0.000 1.106 205 L CA 0.790 55.903 54.840 0.454 0.000 0.793 205 L CB -0.623 41.774 42.059 0.563 0.000 0.927 205 L HN 0.245 nan 8.230 nan 0.000 0.446 206 A N -0.129 122.878 122.820 0.312 0.000 2.014 206 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 206 A C 1.949 179.731 177.584 0.330 0.000 1.163 206 A CA 1.072 53.285 52.037 0.293 0.000 0.652 206 A CB -0.204 18.879 19.000 0.138 0.000 0.808 206 A HN 0.426 nan 8.150 nan 0.000 0.449 207 L N -1.678 119.642 121.223 0.162 0.000 2.808 207 L HA 0.302 4.642 4.340 -0.000 0.000 0.246 207 L C 1.314 177.964 176.870 -0.367 0.000 1.153 207 L CA 0.340 55.202 54.840 0.035 0.000 0.956 207 L CB 0.249 42.311 42.059 0.006 0.000 1.270 207 L HN 0.483 nan 8.230 nan 0.000 0.528 208 G N 0.777 109.117 108.800 -0.767 0.000 2.221 208 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.265 208 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.265 208 G C 0.552 175.213 174.900 -0.399 0.000 1.041 208 G CA 0.092 44.356 45.100 -1.394 0.000 0.807 208 G HN 0.492 nan 8.290 nan 0.000 0.502 209 G N -1.332 107.480 108.800 0.020 0.000 2.508 209 G HA2 0.648 4.608 3.960 -0.000 0.000 0.278 209 G HA3 0.648 4.608 3.960 -0.000 0.000 0.278 209 G C -0.036 175.110 174.900 0.409 0.000 1.389 209 G CA 0.479 45.724 45.100 0.241 0.000 1.050 209 G HN 0.714 nan 8.290 nan 0.000 0.522 210 T N 0.228 114.963 114.554 0.303 0.000 2.861 210 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 210 T C -0.259 174.446 174.700 0.009 0.000 1.003 210 T CA -0.248 61.902 62.100 0.083 0.000 0.977 210 T CB 1.449 70.265 68.868 -0.087 0.000 0.996 210 T HN 0.277 nan 8.240 nan 0.000 0.448 211 L N 3.025 124.176 121.223 -0.121 0.000 2.289 211 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 211 L C -0.840 175.735 176.870 -0.492 0.000 1.049 211 L CA -0.740 54.034 54.840 -0.111 0.000 0.804 211 L CB 0.656 42.756 42.059 0.069 0.000 1.195 211 L HN 0.616 nan 8.230 nan 0.000 0.428 212 F N 2.474 122.275 119.950 -0.247 0.000 2.334 212 F HA 0.533 5.060 4.527 -0.000 0.000 0.367 212 F C 0.642 176.234 175.800 -0.347 0.000 1.115 212 F CA -0.472 57.344 58.000 -0.307 0.000 1.116 212 F CB 1.197 40.070 39.000 -0.212 0.000 1.230 212 F HN 0.462 nan 8.300 nan 0.000 0.484 213 A N 4.542 127.163 122.820 -0.332 0.000 2.294 213 A HA 0.893 5.213 4.320 -0.000 0.000 0.330 213 A C -0.799 176.692 177.584 -0.154 0.000 1.133 213 A CA -0.657 51.242 52.037 -0.229 0.000 0.836 213 A CB 0.880 19.805 19.000 -0.125 0.000 1.190 213 A HN 0.750 nan 8.150 nan 0.000 0.492 214 L N 1.921 123.071 121.223 -0.122 0.000 2.331 214 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 214 L C -2.030 174.801 176.870 -0.066 0.000 1.022 214 L CA -2.019 52.766 54.840 -0.093 0.000 0.812 214 L CB 1.587 43.580 42.059 -0.110 0.000 1.257 214 L HN 0.499 nan 8.230 nan 0.000 0.435 215 P HA 0.033 nan 4.420 nan 0.000 0.269 215 P C -0.073 177.195 177.300 -0.054 0.000 1.209 215 P CA -0.426 62.651 63.100 -0.040 0.000 0.776 215 P CB 0.602 32.282 31.700 -0.033 0.000 0.876 216 K N 1.787 122.154 120.400 -0.055 0.000 2.209 216 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 216 K C 0.891 177.471 176.600 -0.033 0.000 1.048 216 K CA 1.526 57.773 56.287 -0.066 0.000 0.940 216 K CB -0.280 32.155 32.500 -0.108 0.000 0.729 216 K HN 0.187 nan 8.250 nan 0.000 0.451 217 E N 1.178 121.358 120.200 -0.033 0.000 2.274 217 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 217 E C 1.842 178.410 176.600 -0.053 0.000 0.996 217 E CA 0.578 56.963 56.400 -0.026 0.000 0.840 217 E CB -0.059 29.627 29.700 -0.023 0.000 0.772 217 E HN 0.271 nan 8.360 nan 0.000 0.491 218 L N 0.435 121.614 121.223 -0.074 0.000 2.072 218 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 218 L C 0.891 177.642 176.870 -0.198 0.000 1.079 218 L CA 0.256 55.025 54.840 -0.119 0.000 0.752 218 L CB -0.153 41.840 42.059 -0.110 0.000 0.906 218 L HN 0.118 nan 8.230 nan 0.000 0.436 219 V N -0.911 118.903 119.914 -0.167 0.000 2.529 219 V HA 0.411 4.531 4.120 -0.000 0.000 0.292 219 V C 0.847 176.741 176.094 -0.332 0.000 1.028 219 V CA -0.152 62.008 62.300 -0.233 0.000 1.074 219 V CB 0.394 32.171 31.823 -0.076 0.000 0.958 219 V HN 0.482 nan 8.190 nan 0.000 0.481 220 A N 2.983 125.349 122.820 -0.757 0.000 3.384 220 A HA -0.172 4.148 4.320 -0.000 0.000 0.260 220 A C 0.551 177.781 177.584 -0.589 0.000 1.168 220 A CA 1.019 52.560 52.037 -0.825 0.000 1.253 220 A CB -2.401 16.441 19.000 -0.264 0.000 1.122 220 A HN 1.573 nan 8.150 nan 0.000 0.934 221 D N -0.727 119.353 120.400 -0.534 0.000 2.514 221 D HA 0.627 5.267 4.640 -0.000 0.000 0.267 221 D C 0.599 176.748 176.300 -0.253 0.000 1.165 221 D CA -0.647 53.204 54.000 -0.248 0.000 0.958 221 D CB -0.554 40.170 40.800 -0.126 0.000 0.992 221 D HN 0.233 nan 8.370 nan 0.000 0.506 222 F N 1.533 121.474 119.950 -0.015 0.000 2.171 222 F HA -0.028 4.499 4.527 0.000 0.000 0.300 222 F C 2.388 178.208 175.800 0.033 0.000 1.090 222 F CA 0.807 58.788 58.000 -0.031 0.000 1.293 222 F CB -0.116 38.934 39.000 0.085 0.000 1.013 222 F HN 0.244 nan 8.300 nan 0.000 0.486 223 K N 0.247 120.794 120.400 0.246 0.000 1.985 223 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 223 K C 2.253 178.935 176.600 0.138 0.000 1.047 223 K CA 1.481 57.893 56.287 0.209 0.000 0.932 223 K CB -0.310 32.281 32.500 0.153 0.000 0.716 223 K HN -0.022 nan 8.250 nan 0.000 0.439 224 Q N 0.697 120.535 119.800 0.064 0.000 2.197 224 Q HA -0.168 4.172 4.340 -0.000 0.000 0.207 224 Q C 1.831 177.826 176.000 -0.008 0.000 0.984 224 Q CA 1.425 57.245 55.803 0.028 0.000 0.869 224 Q CB -0.421 28.318 28.738 0.001 0.000 0.906 224 Q HN 0.366 nan 8.270 nan 0.000 0.426 225 L N -0.653 120.510 121.223 -0.100 0.000 1.955 225 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 225 L C 1.839 178.613 176.870 -0.160 0.000 1.072 225 L CA 1.970 56.667 54.840 -0.238 0.000 0.755 225 L CB -0.913 40.838 42.059 -0.513 0.000 0.888 225 L HN 0.262 nan 8.230 nan 0.000 0.432 226 F N -0.609 119.416 119.950 0.126 0.000 2.293 226 F HA -0.103 4.424 4.527 0.000 0.000 0.300 226 F C 2.442 178.344 175.800 0.170 0.000 1.086 226 F CA 1.381 59.484 58.000 0.171 0.000 1.375 226 F CB -1.522 37.569 39.000 0.153 0.000 1.045 226 F HN 0.064 nan 8.300 nan 0.000 0.516 227 T N -0.932 113.784 114.554 0.269 0.000 2.777 227 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 227 T C 2.039 176.824 174.700 0.142 0.000 1.040 227 T CA 1.982 64.195 62.100 0.188 0.000 1.141 227 T CB -0.504 68.444 68.868 0.133 0.000 0.868 227 T HN 0.246 nan 8.240 nan 0.000 0.444 228 T N 2.141 116.756 114.554 0.102 0.000 2.746 228 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 228 T C 1.956 176.709 174.700 0.088 0.000 1.039 228 T CA 0.856 62.996 62.100 0.067 0.000 1.142 228 T CB -0.366 68.515 68.868 0.022 0.000 0.866 228 T HN 0.316 nan 8.240 nan 0.000 0.444 229 I N 1.305 121.959 120.570 0.140 0.000 2.226 229 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 229 I C 2.833 179.069 176.117 0.199 0.000 1.100 229 I CA 1.008 62.412 61.300 0.174 0.000 1.374 229 I CB -0.392 37.787 38.000 0.298 0.000 1.057 229 I HN 0.196 nan 8.210 nan 0.000 0.413 230 A N -0.174 122.795 122.820 0.247 0.000 2.125 230 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 230 A C 2.148 179.798 177.584 0.110 0.000 1.156 230 A CA 1.277 53.438 52.037 0.207 0.000 0.671 230 A CB -0.472 18.659 19.000 0.219 0.000 0.794 230 A HN 0.480 nan 8.150 nan 0.000 0.459 231 Q N -0.624 119.225 119.800 0.083 0.000 2.230 231 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 231 Q C -0.082 175.923 176.000 0.008 0.000 0.963 231 Q CA 0.277 56.106 55.803 0.043 0.000 0.866 231 Q CB -0.180 28.582 28.738 0.040 0.000 0.931 231 Q HN 0.638 nan 8.270 nan 0.000 0.452 232 L N 2.831 124.045 121.223 -0.015 0.000 2.380 232 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 232 L C -1.911 174.801 176.870 -0.264 0.000 1.138 232 L CA -1.756 53.002 54.840 -0.137 0.000 0.832 232 L CB 0.330 42.291 42.059 -0.162 0.000 1.124 232 L HN -0.059 nan 8.230 nan 0.000 0.454 233 P HA 0.074 nan 4.420 nan 0.000 0.225 233 P C -0.538 176.414 177.300 -0.579 0.000 1.813 233 P CA -0.148 62.749 63.100 -0.339 0.000 1.013 233 P CB -0.089 31.510 31.700 -0.168 0.000 1.961 234 V N -0.656 118.959 119.914 -0.498 0.000 2.407 234 V HA 0.627 4.747 4.120 -0.000 0.000 0.278 234 V C 1.500 177.475 176.094 -0.198 0.000 1.037 234 V CA -0.076 61.967 62.300 -0.429 0.000 0.900 234 V CB 1.014 32.639 31.823 -0.331 0.000 0.983 234 V HN 0.254 nan 8.190 nan 0.000 0.459 235 G N 4.623 113.341 108.800 -0.137 0.000 2.464 235 G HA2 0.205 4.165 3.960 -0.000 0.000 0.217 235 G HA3 0.205 4.165 3.960 -0.000 0.000 0.217 235 G C 0.480 175.300 174.900 -0.133 0.000 1.138 235 G CA 0.282 45.331 45.100 -0.084 0.000 0.793 235 G HN 0.696 nan 8.290 nan 0.000 0.539 236 I N -0.708 119.773 120.570 -0.148 0.000 2.534 236 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 236 I C -1.472 174.554 176.117 -0.151 0.000 1.077 236 I CA -1.002 60.160 61.300 -0.230 0.000 1.051 236 I CB 2.495 40.346 38.000 -0.248 0.000 1.234 236 I HN 0.007 nan 8.210 nan 0.000 0.425 237 W N 6.776 127.805 121.300 -0.452 0.000 2.411 237 W HA 0.544 5.204 4.660 -0.000 0.000 0.317 237 W C -1.422 174.983 176.519 -0.189 0.000 1.030 237 W CA -0.564 56.630 57.345 -0.251 0.000 1.239 237 W CB 1.908 31.228 29.460 -0.233 0.000 1.304 237 W HN 0.377 nan 8.180 nan 0.000 0.437 238 T N 5.020 119.603 114.554 0.047 0.000 2.791 238 T HA 0.486 4.836 4.350 -0.000 0.000 0.288 238 T C -0.157 174.614 174.700 0.118 0.000 0.999 238 T CA -0.190 62.014 62.100 0.174 0.000 0.952 238 T CB 1.295 70.318 68.868 0.258 0.000 0.938 238 T HN 0.406 nan 8.240 nan 0.000 0.444 239 S N 1.599 117.497 115.700 0.329 0.000 2.672 239 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 239 S C -0.088 174.815 174.600 0.505 0.000 1.171 239 S CA -1.004 57.396 58.200 0.334 0.000 0.817 239 S CB 0.804 64.298 63.200 0.491 0.000 1.150 239 S HN 0.702 nan 8.310 nan 0.000 0.478 240 T N -0.836 113.949 114.554 0.387 0.000 2.856 240 T HA 0.407 4.757 4.350 -0.000 0.000 0.306 240 T C -2.009 172.962 174.700 0.452 0.000 1.062 240 T CA -0.849 61.465 62.100 0.357 0.000 1.083 240 T CB -0.140 68.845 68.868 0.195 0.000 0.984 240 T HN 0.365 nan 8.240 nan 0.000 0.542 241 P HA -0.084 nan 4.420 nan 0.000 0.217 241 P C 1.979 179.276 177.300 -0.005 0.000 1.150 241 P CA 0.956 63.972 63.100 -0.140 0.000 0.832 241 P CB -0.124 31.433 31.700 -0.237 0.000 0.787 242 S N -1.660 114.087 115.700 0.079 0.000 2.374 242 S HA -0.214 4.255 4.470 -0.000 0.000 0.227 242 S C 1.741 176.446 174.600 0.176 0.000 1.037 242 S CA 1.196 59.451 58.200 0.092 0.000 1.024 242 S CB -1.052 62.216 63.200 0.114 0.000 0.861 242 S HN 0.067 nan 8.310 nan 0.000 0.456 243 F N 1.641 121.692 119.950 0.169 0.000 2.206 243 F HA 0.120 4.647 4.527 -0.000 0.000 0.298 243 F C 2.226 178.186 175.800 0.267 0.000 1.090 243 F CA 1.026 59.194 58.000 0.281 0.000 1.323 243 F CB -0.469 38.742 39.000 0.351 0.000 1.028 243 F HN 0.276 nan 8.300 nan 0.000 0.492 244 A N -0.202 122.786 122.820 0.280 0.000 1.969 244 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 244 A C 1.897 179.277 177.584 -0.340 0.000 1.169 244 A CA 1.781 53.786 52.037 -0.053 0.000 0.635 244 A CB -0.805 18.245 19.000 0.084 0.000 0.810 244 A HN 0.388 nan 8.150 nan 0.000 0.445 245 D N -0.180 120.094 120.400 -0.209 0.000 2.117 245 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 245 D C 2.012 178.137 176.300 -0.292 0.000 0.987 245 D CA 1.450 55.317 54.000 -0.222 0.000 0.829 245 D CB -0.322 40.393 40.800 -0.141 0.000 0.961 245 D HN 0.499 nan 8.370 nan 0.000 0.460 246 M N 0.442 119.864 119.600 -0.296 0.000 2.117 246 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 246 M C 2.311 178.171 176.300 -0.734 0.000 1.065 246 M CA 1.362 56.465 55.300 -0.328 0.000 1.114 246 M CB -0.179 32.361 32.600 -0.099 0.000 1.361 246 M HN -0.052 nan 8.290 nan 0.000 0.408 247 A N -0.239 121.815 122.820 -1.277 0.000 2.019 247 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 247 A C 2.023 178.916 177.584 -1.152 0.000 1.164 247 A CA 1.348 52.144 52.037 -2.070 0.000 0.644 247 A CB -0.631 17.097 19.000 -2.120 0.000 0.805 247 A HN 0.466 nan 8.150 nan 0.000 0.449 248 M N -0.554 118.617 119.600 -0.716 0.000 2.700 248 M HA 0.108 4.588 4.480 -0.000 0.000 0.249 248 M C 0.519 176.726 176.300 -0.155 0.000 1.082 248 M CA 1.046 56.209 55.300 -0.228 0.000 1.077 248 M CB -0.323 32.175 32.600 -0.171 0.000 1.477 248 M HN 0.345 nan 8.290 nan 0.000 0.529 249 L N -1.663 119.415 121.223 -0.241 0.000 3.066 249 L HA 0.336 4.676 4.340 -0.000 0.000 0.265 249 L C 0.349 177.169 176.870 -0.083 0.000 1.232 249 L CA -0.451 54.309 54.840 -0.133 0.000 1.031 249 L CB 0.070 42.052 42.059 -0.128 0.000 1.379 249 L HN -0.004 nan 8.230 nan 0.000 0.563 250 S N -0.137 115.508 115.700 -0.092 0.000 2.502 250 S HA 0.276 4.746 4.470 -0.000 0.000 0.304 250 S C 0.238 174.876 174.600 0.063 0.000 1.097 250 S CA -0.646 57.567 58.200 0.021 0.000 1.045 250 S CB 1.317 64.551 63.200 0.056 0.000 1.019 250 S HN 0.378 nan 8.310 nan 0.000 0.481 251 D N 2.751 123.186 120.400 0.060 0.000 2.349 251 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 251 D C 0.453 176.786 176.300 0.054 0.000 1.029 251 D CA 0.126 54.150 54.000 0.039 0.000 0.879 251 D CB 0.088 40.895 40.800 0.012 0.000 0.906 251 D HN 0.426 nan 8.370 nan 0.000 0.528 252 D N -0.041 120.426 120.400 0.112 0.000 2.317 252 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 252 D C -0.034 176.389 176.300 0.204 0.000 0.966 252 D CA 0.286 54.371 54.000 0.141 0.000 0.876 252 D CB -0.226 40.681 40.800 0.178 0.000 0.927 252 D HN 0.230 nan 8.370 nan 0.000 0.519 253 F N 2.660 122.640 119.950 0.050 0.000 2.652 253 F HA 0.221 4.748 4.527 -0.000 0.000 0.352 253 F C 0.036 175.830 175.800 -0.010 0.000 1.259 253 F CA -0.974 57.080 58.000 0.090 0.000 1.249 253 F CB -0.398 38.580 39.000 -0.037 0.000 1.628 253 F HN 0.007 nan 8.300 nan 0.000 0.654 254 C N 2.001 121.075 119.300 -0.375 0.000 3.312 254 C HA 0.292 4.752 4.460 -0.000 0.000 0.332 254 C C 1.284 175.688 174.990 -0.976 0.000 1.340 254 C CA -0.869 57.544 59.018 -1.007 0.000 1.265 254 C CB 1.206 28.621 27.740 -0.542 0.000 1.563 254 C HN 0.727 nan 8.230 nan 0.000 0.471 255 Q N 1.087 120.113 119.800 -1.289 0.000 2.096 255 Q HA -0.222 4.117 4.340 -0.000 0.000 0.208 255 Q C 2.209 178.070 176.000 -0.231 0.000 0.993 255 Q CA 2.997 58.476 55.803 -0.539 0.000 0.862 255 Q CB -0.263 28.259 28.738 -0.360 0.000 0.915 255 Q HN 1.023 nan 8.270 nan 0.000 0.416 256 A N 1.045 123.725 122.820 -0.232 0.000 1.865 256 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 256 A C 1.941 179.481 177.584 -0.074 0.000 1.191 256 A CA 1.825 53.788 52.037 -0.123 0.000 0.623 256 A CB -0.384 18.548 19.000 -0.112 0.000 0.826 256 A HN 0.240 nan 8.150 nan 0.000 0.444 257 K N -1.177 119.178 120.400 -0.074 0.000 2.365 257 K HA 0.172 4.492 4.320 -0.000 0.000 0.197 257 K C 0.333 176.952 176.600 0.031 0.000 1.042 257 K CA 0.527 56.809 56.287 -0.009 0.000 0.987 257 K CB 0.065 32.575 32.500 0.017 0.000 0.779 257 K HN 0.538 nan 8.250 nan 0.000 0.484 258 M N 1.756 121.379 119.600 0.038 0.000 2.944 258 M HA 0.132 4.612 4.480 -0.000 0.000 0.235 258 M C -1.917 174.445 176.300 0.105 0.000 1.188 258 M CA -1.259 54.112 55.300 0.118 0.000 0.688 258 M CB 1.464 34.227 32.600 0.272 0.000 1.406 258 M HN -0.225 nan 8.290 nan 0.000 0.479 259 P HA -0.070 nan 4.420 nan 0.000 0.223 259 P C 1.041 178.358 177.300 0.029 0.000 1.151 259 P CA 1.152 64.269 63.100 0.028 0.000 0.787 259 P CB 0.201 31.905 31.700 0.008 0.000 0.788 260 A N -0.689 122.139 122.820 0.014 0.000 2.119 260 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 260 A C 1.166 178.734 177.584 -0.028 0.000 1.152 260 A CA 0.150 52.180 52.037 -0.011 0.000 0.708 260 A CB -0.953 18.020 19.000 -0.044 0.000 0.805 260 A HN 0.194 nan 8.150 nan 0.000 0.460 261 L N 1.460 122.667 121.223 -0.026 0.000 2.315 261 L HA 0.299 4.639 4.340 -0.000 0.000 0.283 261 L C 1.423 178.188 176.870 -0.174 0.000 1.089 261 L CA 1.043 55.798 54.840 -0.142 0.000 0.833 261 L CB 0.986 42.908 42.059 -0.227 0.000 1.170 261 L HN 0.336 nan 8.230 nan 0.000 0.442 262 T N -0.199 114.243 114.554 -0.187 0.000 2.978 262 T HA 0.264 4.614 4.350 -0.000 0.000 0.248 262 T C 0.353 174.815 174.700 -0.397 0.000 1.018 262 T CA 0.127 62.117 62.100 -0.183 0.000 1.026 262 T CB -0.101 68.742 68.868 -0.041 0.000 1.032 262 T HN 0.525 nan 8.240 nan 0.000 0.485 263 H N -0.369 118.448 119.070 -0.422 0.000 2.667 263 H HA 0.605 5.160 4.556 -0.000 0.000 0.353 263 H C -1.707 173.151 175.328 -0.784 0.000 1.072 263 H CA -0.919 54.859 56.048 -0.449 0.000 1.214 263 H CB 1.195 30.698 29.762 -0.431 0.000 1.600 263 H HN 0.144 nan 8.280 nan 0.000 0.527 264 F N 2.760 122.552 119.950 -0.263 0.000 2.426 264 F HA 0.326 4.852 4.527 -0.000 0.000 0.348 264 F C -0.854 174.740 175.800 -0.343 0.000 1.124 264 F CA -0.763 56.983 58.000 -0.423 0.000 1.008 264 F CB 0.807 39.512 39.000 -0.491 0.000 1.139 264 F HN 0.440 nan 8.300 nan 0.000 0.452 265 Y N 3.554 123.760 120.300 -0.156 0.000 2.328 265 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 265 Y C -0.742 175.047 175.900 -0.184 0.000 0.966 265 Y CA -1.974 56.107 58.100 -0.031 0.000 1.136 265 Y CB 0.679 39.289 38.460 0.248 0.000 1.170 265 Y HN 0.319 nan 8.280 nan 0.000 0.470 266 F N 2.122 122.338 119.950 0.444 0.000 2.480 266 F HA 0.579 5.106 4.527 -0.000 0.000 0.329 266 F C 0.001 175.963 175.800 0.271 0.000 1.091 266 F CA -0.985 57.206 58.000 0.319 0.000 0.972 266 F CB 1.799 40.929 39.000 0.217 0.000 1.150 266 F HN 0.360 nan 8.300 nan 0.000 0.467 267 D N -0.441 120.216 120.400 0.428 0.000 2.623 267 D HA 0.505 5.145 4.640 -0.000 0.000 0.241 267 D C 0.385 176.804 176.300 0.198 0.000 1.241 267 D CA 0.525 54.696 54.000 0.286 0.000 0.788 267 D CB 2.073 43.024 40.800 0.251 0.000 1.413 267 D HN 0.631 nan 8.370 nan 0.000 0.429 268 G N 1.708 110.583 108.800 0.125 0.000 2.376 268 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.208 268 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.208 268 G C 0.027 174.944 174.900 0.030 0.000 1.032 268 G CA 0.367 45.498 45.100 0.052 0.000 0.641 268 G HN 0.562 nan 8.290 nan 0.000 0.503 269 E N -0.115 120.107 120.200 0.036 0.000 2.449 269 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 269 E C -0.730 175.853 176.600 -0.029 0.000 0.992 269 E CA -0.862 55.536 56.400 -0.004 0.000 0.807 269 E CB 1.783 31.484 29.700 0.001 0.000 1.350 269 E HN 0.299 nan 8.360 nan 0.000 0.462 270 E N 1.266 121.422 120.200 -0.072 0.000 2.452 270 E HA 0.030 4.380 4.350 -0.000 0.000 0.261 270 E C -1.088 175.460 176.600 -0.086 0.000 0.987 270 E CA -0.202 56.144 56.400 -0.091 0.000 0.926 270 E CB 0.471 30.124 29.700 -0.079 0.000 0.934 270 E HN 0.272 nan 8.360 nan 0.000 0.452 271 L N 5.186 126.352 121.223 -0.094 0.000 2.257 271 L HA 0.282 4.622 4.340 -0.000 0.000 0.290 271 L C -0.568 176.223 176.870 -0.131 0.000 1.044 271 L CA -0.025 54.714 54.840 -0.167 0.000 0.810 271 L CB 1.249 43.199 42.059 -0.181 0.000 1.193 271 L HN 0.519 nan 8.230 nan 0.000 0.425 272 T N 3.844 118.313 114.554 -0.140 0.000 2.898 272 T HA 0.135 4.485 4.350 -0.000 0.000 0.301 272 T C 1.679 176.327 174.700 -0.086 0.000 1.049 272 T CA -0.460 61.586 62.100 -0.091 0.000 1.095 272 T CB 1.373 70.190 68.868 -0.084 0.000 0.976 272 T HN 0.460 nan 8.240 nan 0.000 0.539 273 V N 2.293 122.184 119.914 -0.037 0.000 2.282 273 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 273 V C 2.655 178.731 176.094 -0.029 0.000 1.057 273 V CA 2.249 64.543 62.300 -0.011 0.000 1.032 273 V CB -1.111 30.728 31.823 0.026 0.000 0.645 273 V HN 0.987 nan 8.190 nan 0.000 0.447 274 S N 0.163 115.840 115.700 -0.039 0.000 2.377 274 S HA -0.308 4.162 4.470 -0.000 0.000 0.224 274 S C 2.050 176.599 174.600 -0.085 0.000 1.042 274 S CA 2.347 60.517 58.200 -0.050 0.000 1.086 274 S CB -0.863 62.304 63.200 -0.055 0.000 0.995 274 S HN 0.721 nan 8.310 nan 0.000 0.428 275 T N 2.525 116.999 114.554 -0.134 0.000 2.665 275 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 275 T C 2.141 176.698 174.700 -0.239 0.000 1.035 275 T CA 1.421 63.398 62.100 -0.205 0.000 1.151 275 T CB -0.714 67.980 68.868 -0.289 0.000 0.862 275 T HN 0.513 nan 8.240 nan 0.000 0.438 276 A N 1.671 124.356 122.820 -0.225 0.000 1.902 276 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 276 A C 2.300 179.758 177.584 -0.211 0.000 1.181 276 A CA 2.031 53.894 52.037 -0.290 0.000 0.623 276 A CB -0.672 18.227 19.000 -0.168 0.000 0.818 276 A HN 0.488 nan 8.150 nan 0.000 0.443 277 R N 0.039 120.530 120.500 -0.016 0.000 2.080 277 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 277 R C 1.984 178.309 176.300 0.041 0.000 1.137 277 R CA 2.047 58.203 56.100 0.094 0.000 0.943 277 R CB -0.285 30.050 30.300 0.058 0.000 0.846 277 R HN 0.491 nan 8.270 nan 0.000 0.431 278 K N 0.277 120.654 120.400 -0.038 0.000 2.288 278 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 278 K C 2.104 178.669 176.600 -0.058 0.000 1.048 278 K CA 0.880 57.143 56.287 -0.040 0.000 0.956 278 K CB 0.010 32.478 32.500 -0.054 0.000 0.746 278 K HN 0.276 nan 8.250 nan 0.000 0.461 279 L N -0.228 120.895 121.223 -0.167 0.000 2.027 279 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 279 L C 2.074 178.872 176.870 -0.121 0.000 1.074 279 L CA 1.103 55.784 54.840 -0.265 0.000 0.745 279 L CB -0.371 41.340 42.059 -0.580 0.000 0.898 279 L HN 0.072 nan 8.230 nan 0.000 0.433 280 F N 0.647 120.583 119.950 -0.023 0.000 2.250 280 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 280 F C 2.495 178.294 175.800 -0.002 0.000 1.077 280 F CA 1.175 59.181 58.000 0.010 0.000 1.348 280 F CB -0.567 38.434 39.000 0.002 0.000 1.040 280 F HN 0.093 nan 8.300 nan 0.000 0.509 281 E N -0.161 120.128 120.200 0.148 0.000 2.047 281 E HA -0.108 4.241 4.350 -0.000 0.000 0.191 281 E C 2.362 178.947 176.600 -0.025 0.000 0.987 281 E CA 0.993 57.422 56.400 0.048 0.000 0.799 281 E CB 0.028 29.736 29.700 0.014 0.000 0.752 281 E HN 0.099 nan 8.360 nan 0.000 0.449 282 R N -0.967 119.500 120.500 -0.055 0.000 2.153 282 R HA 0.032 4.372 4.340 -0.000 0.000 0.218 282 R C 0.091 176.064 176.300 -0.545 0.000 1.072 282 R CA 0.646 56.581 56.100 -0.276 0.000 0.990 282 R CB 0.222 30.377 30.300 -0.242 0.000 0.889 282 R HN 0.160 nan 8.270 nan 0.000 0.452 283 F N 0.604 120.498 119.950 -0.093 0.000 2.794 283 F HA 0.279 4.806 4.527 -0.000 0.000 0.353 283 F C -1.687 174.159 175.800 0.076 0.000 1.371 283 F CA -1.916 56.070 58.000 -0.023 0.000 1.173 283 F CB 1.702 40.724 39.000 0.037 0.000 1.693 283 F HN -0.159 nan 8.300 nan 0.000 0.606 284 P HA -0.118 nan 4.420 nan 0.000 0.219 284 P C 1.179 178.581 177.300 0.170 0.000 1.146 284 P CA 1.221 64.423 63.100 0.169 0.000 0.808 284 P CB 0.334 32.068 31.700 0.056 0.000 0.779 285 S N -1.026 114.760 115.700 0.143 0.000 2.631 285 S HA 0.328 4.798 4.470 -0.000 0.000 0.217 285 S C 0.975 175.642 174.600 0.113 0.000 0.958 285 S CA -0.153 58.107 58.200 0.101 0.000 0.920 285 S CB -0.434 62.801 63.200 0.058 0.000 0.776 285 S HN 0.208 nan 8.310 nan 0.000 0.517 286 A N 1.662 124.603 122.820 0.202 0.000 2.303 286 A HA 0.650 4.970 4.320 -0.000 0.000 0.317 286 A C -0.143 177.543 177.584 0.170 0.000 1.149 286 A CA -0.648 51.470 52.037 0.136 0.000 0.822 286 A CB 0.572 19.706 19.000 0.223 0.000 1.131 286 A HN 0.029 nan 8.150 nan 0.000 0.493 287 K N 1.379 121.771 120.400 -0.014 0.000 2.172 287 K HA 0.553 4.873 4.320 -0.000 0.000 0.276 287 K C -0.794 175.890 176.600 0.140 0.000 1.013 287 K CA -0.093 56.220 56.287 0.043 0.000 0.913 287 K CB 1.024 33.441 32.500 -0.138 0.000 1.055 287 K HN 0.588 nan 8.250 nan 0.000 0.461 288 I N 4.303 124.986 120.570 0.189 0.000 2.406 288 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 288 I C -0.398 175.844 176.117 0.207 0.000 0.999 288 I CA -0.941 60.475 61.300 0.193 0.000 1.124 288 I CB 1.244 39.260 38.000 0.027 0.000 1.289 288 I HN 0.183 nan 8.210 nan 0.000 0.441 289 I N 5.038 125.759 120.570 0.250 0.000 2.378 289 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 289 I C -0.269 175.971 176.117 0.206 0.000 0.992 289 I CA -0.671 60.709 61.300 0.133 0.000 1.154 289 I CB 1.209 39.203 38.000 -0.010 0.000 1.315 289 I HN 0.518 nan 8.210 nan 0.000 0.448 290 N N 4.586 123.373 118.700 0.145 0.000 2.408 290 N HA 0.737 5.477 4.740 -0.000 0.000 0.280 290 N C -0.911 174.697 175.510 0.163 0.000 1.002 290 N CA -0.237 52.937 53.050 0.206 0.000 0.907 290 N CB 1.743 40.314 38.487 0.139 0.000 1.161 290 N HN 0.795 nan 8.380 nan 0.000 0.488 291 A N 2.510 125.486 122.820 0.260 0.000 2.387 291 A HA 0.756 5.076 4.320 -0.000 0.000 0.298 291 A C -1.793 176.015 177.584 0.373 0.000 1.165 291 A CA -0.546 51.694 52.037 0.337 0.000 0.814 291 A CB 1.027 20.308 19.000 0.468 0.000 1.357 291 A HN 0.731 nan 8.150 nan 0.000 0.443 292 Y N -0.974 119.458 120.300 0.221 0.000 2.521 292 Y HA 0.563 5.113 4.550 -0.000 0.000 0.328 292 Y C -0.316 175.661 175.900 0.129 0.000 1.151 292 Y CA 0.349 58.533 58.100 0.140 0.000 1.054 292 Y CB 1.315 39.830 38.460 0.092 0.000 1.338 292 Y HN 1.897 nan 8.280 nan 0.000 0.453 293 G N 4.351 112.624 108.800 -0.877 0.000 2.350 293 G HA2 0.335 4.294 3.960 -0.000 0.000 0.305 293 G HA3 0.335 4.294 3.960 -0.000 0.000 0.305 293 G C -3.518 171.097 174.900 -0.475 0.000 1.479 293 G CA -0.871 43.673 45.100 -0.926 0.000 0.949 293 G HN 0.461 nan 8.290 nan 0.000 0.651 294 P HA 0.294 nan 4.420 nan 0.000 0.274 294 P C 0.825 178.029 177.300 -0.160 0.000 1.246 294 P CA 0.009 63.015 63.100 -0.157 0.000 0.795 294 P CB 1.099 32.768 31.700 -0.050 0.000 1.006 295 T N 0.452 114.948 114.554 -0.098 0.000 2.881 295 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 295 T C 1.324 175.943 174.700 -0.135 0.000 1.068 295 T CA 1.568 63.625 62.100 -0.072 0.000 1.131 295 T CB -0.407 68.473 68.868 0.021 0.000 0.871 295 T HN 0.517 nan 8.240 nan 0.000 0.479 296 E N 1.222 121.266 120.200 -0.260 0.000 2.333 296 E HA 0.077 4.427 4.350 -0.000 0.000 0.198 296 E C 1.416 177.804 176.600 -0.354 0.000 1.007 296 E CA 0.706 56.855 56.400 -0.418 0.000 0.845 296 E CB -0.052 28.993 29.700 -1.091 0.000 0.766 296 E HN 0.438 nan 8.360 nan 0.000 0.507 297 A N 0.344 122.997 122.820 -0.279 0.000 2.793 297 A HA 0.254 4.574 4.320 -0.000 0.000 0.301 297 A C -0.198 177.310 177.584 -0.127 0.000 1.172 297 A CA -0.315 51.624 52.037 -0.162 0.000 0.973 297 A CB -0.371 18.557 19.000 -0.120 0.000 1.164 297 A HN 0.007 nan 8.150 nan 0.000 0.542 298 T N -0.617 113.851 114.554 -0.144 0.000 3.102 298 T HA -0.146 4.204 4.350 -0.000 0.000 0.447 298 T C 1.030 175.554 174.700 -0.293 0.000 0.772 298 T CA 0.718 62.718 62.100 -0.167 0.000 2.328 298 T CB -2.362 66.452 68.868 -0.090 0.000 1.672 298 T HN 1.562 nan 8.240 nan 0.000 0.625 299 V N -2.916 116.822 119.914 -0.292 0.000 0.542 299 V HA -0.287 3.833 4.120 -0.000 0.000 0.092 299 V C 0.911 176.897 176.094 -0.179 0.000 2.107 299 V CA 1.934 64.007 62.300 -0.378 0.000 3.514 299 V CB -1.674 29.552 31.823 -0.995 0.000 0.805 299 V HN 2.349 nan 8.190 nan 0.000 0.840 300 A N -0.752 122.045 122.820 -0.038 0.000 2.549 300 A HA 0.845 5.165 4.320 -0.000 0.000 0.297 300 A C -0.449 177.174 177.584 0.065 0.000 1.061 300 A CA 0.079 52.215 52.037 0.164 0.000 0.690 300 A CB 1.921 21.236 19.000 0.526 0.000 1.287 300 A HN 1.598 nan 8.150 nan 0.000 0.402 301 L N -0.159 121.034 121.223 -0.049 0.000 2.701 301 L HA 0.530 4.870 4.340 -0.000 0.000 0.238 301 L C 0.379 177.114 176.870 -0.225 0.000 1.106 301 L CA 0.712 55.425 54.840 -0.213 0.000 0.898 301 L CB -0.054 41.943 42.059 -0.103 0.000 1.188 301 L HN 0.881 nan 8.230 nan 0.000 0.508 302 S N -0.707 115.046 115.700 0.089 0.000 2.550 302 S HA 0.934 5.404 4.470 -0.000 0.000 0.270 302 S C -0.778 174.111 174.600 0.481 0.000 1.145 302 S CA -0.042 58.304 58.200 0.244 0.000 0.852 302 S CB 1.939 65.272 63.200 0.222 0.000 1.119 302 S HN 0.676 nan 8.310 nan 0.000 0.465 303 A N 1.488 124.608 122.820 0.499 0.000 2.549 303 A HA 0.889 5.209 4.320 -0.000 0.000 0.297 303 A C -1.367 176.325 177.584 0.180 0.000 1.061 303 A CA -0.716 51.491 52.037 0.283 0.000 0.690 303 A CB 1.364 20.412 19.000 0.080 0.000 1.287 303 A HN 1.459 nan 8.150 nan 0.000 0.402 304 I N 0.871 121.474 120.570 0.055 0.000 2.649 304 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 304 I C -0.298 175.849 176.117 0.050 0.000 1.222 304 I CA -0.266 61.096 61.300 0.104 0.000 1.046 304 I CB 1.729 39.764 38.000 0.058 0.000 1.272 304 I HN 0.931 nan 8.210 nan 0.000 0.425 305 E N 7.722 127.966 120.200 0.073 0.000 2.417 305 E HA 0.110 4.460 4.350 -0.000 0.000 0.261 305 E C -1.065 175.601 176.600 0.110 0.000 1.000 305 E CA -0.158 56.297 56.400 0.090 0.000 0.919 305 E CB 0.640 30.399 29.700 0.098 0.000 0.955 305 E HN 0.372 nan 8.360 nan 0.000 0.455 306 I N 5.617 126.271 120.570 0.139 0.000 2.304 306 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 306 I C 0.708 177.007 176.117 0.302 0.000 1.018 306 I CA -0.372 61.022 61.300 0.157 0.000 1.260 306 I CB 0.184 38.258 38.000 0.122 0.000 1.390 306 I HN 0.634 nan 8.210 nan 0.000 0.475 307 T N 3.696 118.375 114.554 0.209 0.000 2.912 307 T HA 0.400 4.750 4.350 -0.000 0.000 0.280 307 T C 1.345 176.090 174.700 0.075 0.000 0.989 307 T CA -0.810 61.372 62.100 0.137 0.000 0.995 307 T CB 1.550 70.453 68.868 0.059 0.000 1.077 307 T HN 0.696 nan 8.240 nan 0.000 0.531 308 R N 0.554 120.914 120.500 -0.234 0.000 2.189 308 R HA -0.052 4.288 4.340 -0.000 0.000 0.218 308 R C 1.248 177.510 176.300 -0.064 0.000 1.074 308 R CA 1.114 57.033 56.100 -0.301 0.000 0.991 308 R CB -0.572 29.399 30.300 -0.548 0.000 0.883 308 R HN 0.679 nan 8.270 nan 0.000 0.457 309 E N 1.697 121.884 120.200 -0.021 0.000 2.023 309 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 309 E C 2.131 178.794 176.600 0.106 0.000 1.003 309 E CA 1.830 58.253 56.400 0.038 0.000 0.809 309 E CB -0.359 29.373 29.700 0.053 0.000 0.755 309 E HN 0.198 nan 8.360 nan 0.000 0.449 310 M N 0.226 119.905 119.600 0.132 0.000 2.103 310 M HA -0.254 4.226 4.480 -0.000 0.000 0.255 310 M C 2.176 178.587 176.300 0.186 0.000 1.074 310 M CA 1.407 56.812 55.300 0.175 0.000 1.090 310 M CB -0.299 32.314 32.600 0.022 0.000 1.325 310 M HN 0.050 nan 8.290 nan 0.000 0.403 311 V N 0.209 120.216 119.914 0.156 0.000 2.407 311 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 311 V C 1.766 177.931 176.094 0.118 0.000 1.055 311 V CA 1.939 64.330 62.300 0.152 0.000 1.049 311 V CB -0.731 31.219 31.823 0.212 0.000 0.662 311 V HN 0.448 nan 8.190 nan 0.000 0.455 312 D N -0.014 120.443 120.400 0.096 0.000 2.097 312 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 312 D C 1.954 178.294 176.300 0.068 0.000 0.984 312 D CA 1.627 55.666 54.000 0.064 0.000 0.826 312 D CB -0.207 40.615 40.800 0.036 0.000 0.973 312 D HN 0.552 nan 8.370 nan 0.000 0.460 313 N N -1.245 117.515 118.700 0.100 0.000 2.349 313 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 313 N C 0.200 175.730 175.510 0.033 0.000 1.024 313 N CA 0.128 53.208 53.050 0.050 0.000 0.869 313 N CB -0.035 38.466 38.487 0.023 0.000 1.022 313 N HN 0.104 nan 8.380 nan 0.000 0.433 314 Y N 0.641 120.949 120.300 0.014 0.000 2.426 314 Y HA -0.020 4.530 4.550 -0.000 0.000 0.344 314 Y C 1.964 177.869 175.900 0.008 0.000 1.256 314 Y CA 0.345 58.453 58.100 0.012 0.000 1.451 314 Y CB 0.806 39.277 38.460 0.018 0.000 1.342 314 Y HN 0.102 nan 8.280 nan 0.000 0.600 315 T N -1.554 113.099 114.554 0.166 0.000 3.000 315 T HA 0.181 4.531 4.350 -0.000 0.000 0.248 315 T C 0.443 175.204 174.700 0.103 0.000 1.034 315 T CA -0.226 61.931 62.100 0.095 0.000 1.060 315 T CB 0.210 69.104 68.868 0.043 0.000 0.983 315 T HN 0.513 nan 8.240 nan 0.000 0.482 316 R N 0.800 121.392 120.500 0.153 0.000 2.513 316 R HA 0.612 4.952 4.340 -0.000 0.000 0.301 316 R C -1.177 175.183 176.300 0.100 0.000 0.968 316 R CA -0.856 55.312 56.100 0.113 0.000 0.872 316 R CB 1.099 31.469 30.300 0.116 0.000 1.177 316 R HN 0.222 nan 8.270 nan 0.000 0.444 317 L N 5.947 127.173 121.223 0.005 0.000 2.426 317 L HA 0.353 4.692 4.340 -0.000 0.000 0.271 317 L C -1.563 175.237 176.870 -0.117 0.000 1.169 317 L CA -1.801 52.974 54.840 -0.107 0.000 0.836 317 L CB 0.635 42.645 42.059 -0.083 0.000 1.112 317 L HN 0.538 nan 8.230 nan 0.000 0.465 318 P HA 0.028 nan 4.420 nan 0.000 0.272 318 P C 0.289 177.526 177.300 -0.104 0.000 1.230 318 P CA -0.051 62.949 63.100 -0.167 0.000 0.788 318 P CB 0.831 32.374 31.700 -0.262 0.000 0.949 319 I N -3.423 117.091 120.570 -0.094 0.000 4.082 319 I HA 0.485 4.654 4.170 -0.000 0.000 0.337 319 I C 0.667 176.785 176.117 0.002 0.000 1.352 319 I CA -0.156 61.112 61.300 -0.053 0.000 1.097 319 I CB 0.014 37.905 38.000 -0.182 0.000 1.048 319 I HN 0.562 nan 8.210 nan 0.000 0.393 320 G N 1.142 109.896 108.800 -0.077 0.000 2.373 320 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.634 320 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.634 320 G C -1.372 173.450 174.900 -0.130 0.000 1.267 320 G CA -0.868 44.187 45.100 -0.077 0.000 1.008 320 G HN 0.182 nan 8.290 nan 0.000 0.497 321 Y N 1.761 122.123 120.300 0.102 0.000 2.436 321 Y HA 0.445 4.995 4.550 -0.000 0.000 0.343 321 Y C -1.375 174.582 175.900 0.096 0.000 1.008 321 Y CA -1.241 56.917 58.100 0.096 0.000 1.241 321 Y CB 0.888 39.417 38.460 0.115 0.000 1.153 321 Y HN 0.336 nan 8.280 nan 0.000 0.521 322 P HA -0.031 nan 4.420 nan 0.000 0.269 322 P C -0.802 176.471 177.300 -0.046 0.000 1.217 322 P CA -0.402 62.705 63.100 0.012 0.000 0.783 322 P CB 0.590 32.272 31.700 -0.030 0.000 0.898 323 K N 2.135 122.365 120.400 -0.284 0.000 2.174 323 K HA 0.291 4.611 4.320 -0.000 0.000 0.275 323 K C -2.127 174.367 176.600 -0.177 0.000 1.015 323 K CA -1.714 54.322 56.287 -0.418 0.000 0.933 323 K CB 0.026 31.774 32.500 -1.253 0.000 1.025 323 K HN 0.110 nan 8.250 nan 0.000 0.463 324 P HA -0.254 nan 4.420 nan 0.000 0.218 324 P C 0.407 177.693 177.300 -0.023 0.000 1.152 324 P CA 1.676 64.777 63.100 0.001 0.000 0.857 324 P CB 0.021 31.756 31.700 0.058 0.000 0.787 325 D N -2.639 117.733 120.400 -0.046 0.000 2.349 325 D HA 0.036 4.676 4.640 -0.000 0.000 0.214 325 D C -0.129 176.139 176.300 -0.054 0.000 1.063 325 D CA 0.201 54.181 54.000 -0.033 0.000 0.847 325 D CB -0.359 40.435 40.800 -0.010 0.000 0.933 325 D HN -0.081 nan 8.370 nan 0.000 0.513 326 S N 1.743 117.382 115.700 -0.100 0.000 2.269 326 S HA 0.366 4.836 4.470 -0.000 0.000 0.194 326 S C -2.681 171.857 174.600 -0.103 0.000 1.547 326 S CA -0.989 57.153 58.200 -0.097 0.000 1.186 326 S CB 1.421 64.534 63.200 -0.145 0.000 1.069 326 S HN 0.045 nan 8.310 nan 0.000 0.473 327 P HA 0.115 nan 4.420 nan 0.000 0.262 327 P C -0.506 176.629 177.300 -0.275 0.000 1.199 327 P CA 0.374 63.361 63.100 -0.188 0.000 0.763 327 P CB 0.325 32.008 31.700 -0.029 0.000 0.790 328 T N 3.929 118.225 114.554 -0.430 0.000 2.807 328 T HA 0.515 4.864 4.350 -0.000 0.000 0.279 328 T C -0.698 173.728 174.700 -0.457 0.000 0.993 328 T CA -0.192 61.742 62.100 -0.276 0.000 0.970 328 T CB 0.497 69.294 68.868 -0.119 0.000 0.950 328 T HN 0.122 nan 8.240 nan 0.000 0.441 329 Y N 1.394 121.679 120.300 -0.025 0.000 2.536 329 Y HA 0.580 5.130 4.550 -0.000 0.000 0.347 329 Y C -0.036 175.830 175.900 -0.056 0.000 1.000 329 Y CA -1.613 56.466 58.100 -0.034 0.000 1.051 329 Y CB 1.197 39.608 38.460 -0.083 0.000 1.259 329 Y HN 0.367 nan 8.280 nan 0.000 0.468 330 I N 4.920 125.573 120.570 0.139 0.000 2.307 330 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 330 I C 0.029 176.182 176.117 0.060 0.000 1.021 330 I CA -0.671 60.670 61.300 0.068 0.000 1.224 330 I CB 0.113 38.143 38.000 0.049 0.000 1.376 330 I HN 0.546 nan 8.210 nan 0.000 0.470 331 I N 3.264 123.838 120.570 0.006 0.000 2.676 331 I HA 0.646 4.816 4.170 -0.000 0.000 0.309 331 I C -0.105 176.015 176.117 0.005 0.000 0.990 331 I CA -0.779 60.517 61.300 -0.007 0.000 1.168 331 I CB 1.769 39.722 38.000 -0.078 0.000 1.343 331 I HN 0.468 nan 8.210 nan 0.000 0.482 332 D N 2.104 122.514 120.400 0.017 0.000 2.506 332 D HA 0.147 4.787 4.640 -0.000 0.000 0.272 332 D C 0.611 176.909 176.300 -0.003 0.000 1.214 332 D CA -0.345 53.660 54.000 0.010 0.000 1.067 332 D CB 0.461 41.272 40.800 0.019 0.000 1.117 332 D HN 0.664 nan 8.370 nan 0.000 0.578 333 E N -1.031 119.164 120.200 -0.008 0.000 2.209 333 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 333 E C 0.495 177.085 176.600 -0.017 0.000 0.993 333 E CA 1.115 57.502 56.400 -0.021 0.000 0.819 333 E CB -0.062 29.628 29.700 -0.016 0.000 0.745 333 E HN 0.422 nan 8.360 nan 0.000 0.477 334 D N -0.937 119.464 120.400 0.002 0.000 2.340 334 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 334 D C 1.117 177.439 176.300 0.037 0.000 1.039 334 D CA 0.736 54.744 54.000 0.014 0.000 0.866 334 D CB 0.667 41.479 40.800 0.020 0.000 0.913 334 D HN 0.291 nan 8.370 nan 0.000 0.523 335 G N 1.102 109.926 108.800 0.039 0.000 2.148 335 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 335 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 335 G C 0.371 175.371 174.900 0.167 0.000 0.981 335 G CA -0.008 45.147 45.100 0.091 0.000 0.670 335 G HN 0.290 nan 8.290 nan 0.000 0.528 336 K N 0.509 120.976 120.400 0.112 0.000 2.118 336 K HA 0.386 4.706 4.320 -0.000 0.000 0.267 336 K C 0.413 177.086 176.600 0.121 0.000 0.991 336 K CA -0.583 55.781 56.287 0.127 0.000 0.916 336 K CB 1.260 33.805 32.500 0.076 0.000 1.041 336 K HN 0.356 nan 8.250 nan 0.000 0.455 337 E N 3.412 123.706 120.200 0.158 0.000 2.376 337 E HA 0.054 4.404 4.350 -0.000 0.000 0.266 337 E C -0.663 176.007 176.600 0.117 0.000 1.009 337 E CA -0.126 56.370 56.400 0.160 0.000 0.902 337 E CB 0.575 30.395 29.700 0.200 0.000 0.972 337 E HN 0.349 nan 8.360 nan 0.000 0.439 338 L N 2.209 123.497 121.223 0.109 0.000 2.578 338 L HA 0.468 4.808 4.340 -0.000 0.000 0.259 338 L C 0.192 177.114 176.870 0.087 0.000 1.082 338 L CA -0.768 54.120 54.840 0.080 0.000 0.843 338 L CB 1.644 43.738 42.059 0.058 0.000 1.535 338 L HN 0.493 nan 8.230 nan 0.000 0.510 339 S N -1.494 114.245 115.700 0.065 0.000 2.667 339 S HA 0.313 4.783 4.470 -0.000 0.000 0.292 339 S C -0.906 173.723 174.600 0.048 0.000 1.126 339 S CA -0.649 57.588 58.200 0.062 0.000 0.881 339 S CB 1.854 65.088 63.200 0.057 0.000 1.132 339 S HN 0.524 nan 8.310 nan 0.000 0.492 340 S N 1.134 116.862 115.700 0.045 0.000 3.129 340 S HA 0.216 4.686 4.470 -0.000 0.000 0.371 340 S C 1.426 176.044 174.600 0.031 0.000 1.196 340 S CA 1.343 59.565 58.200 0.036 0.000 0.989 340 S CB -0.550 62.672 63.200 0.036 0.000 0.695 340 S HN 1.429 nan 8.310 nan 0.000 0.499 341 G N 3.211 112.027 108.800 0.027 0.000 2.284 341 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.247 341 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.247 341 G C -0.166 174.747 174.900 0.022 0.000 1.012 341 G CA 0.306 45.420 45.100 0.023 0.000 0.618 341 G HN 0.672 nan 8.290 nan 0.000 0.521 342 E N 1.527 121.742 120.200 0.026 0.000 2.344 342 E HA 0.425 4.774 4.350 -0.000 0.000 0.270 342 E C 0.575 177.186 176.600 0.018 0.000 1.021 342 E CA 0.052 56.467 56.400 0.025 0.000 0.887 342 E CB 0.465 30.183 29.700 0.030 0.000 0.997 342 E HN 0.508 nan 8.360 nan 0.000 0.429 343 Q N 1.226 121.034 119.800 0.013 0.000 2.259 343 Q HA 0.569 4.909 4.340 -0.000 0.000 0.246 343 Q C 0.013 176.013 176.000 -0.000 0.000 0.920 343 Q CA -0.403 55.399 55.803 -0.001 0.000 0.895 343 Q CB 1.782 30.516 28.738 -0.007 0.000 1.220 343 Q HN 0.705 nan 8.270 nan 0.000 0.439 344 G N 0.901 109.694 108.800 -0.011 0.000 2.428 344 G HA2 0.088 4.048 3.960 -0.000 0.000 0.304 344 G HA3 0.088 4.048 3.960 -0.000 0.000 0.304 344 G C -1.670 173.217 174.900 -0.021 0.000 1.303 344 G CA -0.808 44.285 45.100 -0.011 0.000 0.825 344 G HN 0.556 nan 8.290 nan 0.000 0.484 345 E N -0.291 119.898 120.200 -0.019 0.000 2.360 345 E HA 0.316 4.666 4.350 -0.000 0.000 0.269 345 E C -0.020 176.582 176.600 0.004 0.000 1.022 345 E CA -0.317 56.074 56.400 -0.015 0.000 0.887 345 E CB 0.530 30.225 29.700 -0.009 0.000 0.990 345 E HN 0.285 nan 8.360 nan 0.000 0.426 346 I N 6.159 126.745 120.570 0.026 0.000 2.441 346 I HA 0.164 4.333 4.170 -0.000 0.000 0.287 346 I C 0.256 176.406 176.117 0.056 0.000 1.049 346 I CA -0.108 61.228 61.300 0.060 0.000 1.381 346 I CB 0.301 38.375 38.000 0.124 0.000 1.409 346 I HN 0.421 nan 8.210 nan 0.000 0.523 347 I N 4.678 125.268 120.570 0.034 0.000 2.934 347 I HA 0.800 4.970 4.170 -0.000 0.000 0.306 347 I C -1.111 175.030 176.117 0.039 0.000 1.110 347 I CA -0.928 60.374 61.300 0.005 0.000 1.019 347 I CB 2.241 40.192 38.000 -0.081 0.000 1.227 347 I HN 0.302 nan 8.210 nan 0.000 0.434 348 V N 2.731 122.673 119.914 0.046 0.000 2.876 348 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 348 V C -0.411 175.706 176.094 0.039 0.000 1.085 348 V CA 0.467 62.799 62.300 0.053 0.000 0.945 348 V CB 2.423 34.284 31.823 0.064 0.000 1.017 348 V HN 1.185 nan 8.190 nan 0.000 0.428 349 T N 1.894 116.479 114.554 0.052 0.000 2.865 349 T HA 0.991 5.340 4.350 -0.000 0.000 0.294 349 T C -0.003 174.715 174.700 0.031 0.000 1.119 349 T CA 0.023 62.155 62.100 0.053 0.000 1.007 349 T CB 1.471 70.432 68.868 0.155 0.000 1.225 349 T HN 2.433 nan 8.240 nan 0.000 0.515 350 G N 1.081 109.894 108.800 0.022 0.000 2.362 350 G HA2 0.156 4.116 3.960 -0.000 0.000 0.517 350 G HA3 0.156 4.116 3.960 -0.000 0.000 0.517 350 G C -2.492 172.407 174.900 -0.002 0.000 1.256 350 G CA -0.182 44.923 45.100 0.008 0.000 1.027 350 G HN 0.716 nan 8.290 nan 0.000 0.491 351 P HA 0.196 nan 4.420 nan 0.000 0.233 351 P C 1.353 178.648 177.300 -0.009 0.000 1.167 351 P CA 1.708 64.804 63.100 -0.006 0.000 0.770 351 P CB 0.197 31.897 31.700 -0.001 0.000 0.837 352 A N -0.350 122.463 122.820 -0.012 0.000 2.238 352 A HA 0.169 4.489 4.320 -0.000 0.000 0.210 352 A C 0.992 178.554 177.584 -0.037 0.000 1.179 352 A CA 0.090 52.117 52.037 -0.017 0.000 0.827 352 A CB -0.433 18.562 19.000 -0.009 0.000 0.856 352 A HN 0.023 nan 8.150 nan 0.000 0.488 353 V N 1.508 121.411 119.914 -0.019 0.000 2.521 353 V HA 0.168 4.288 4.120 -0.000 0.000 0.286 353 V C 1.035 177.126 176.094 -0.005 0.000 1.034 353 V CA -0.002 62.306 62.300 0.012 0.000 1.045 353 V CB 1.117 32.983 31.823 0.071 0.000 0.974 353 V HN 0.462 nan 8.190 nan 0.000 0.480 354 S N 4.207 119.904 115.700 -0.005 0.000 2.560 354 S HA 0.051 4.521 4.470 -0.000 0.000 0.284 354 S C 1.355 175.761 174.600 -0.324 0.000 1.327 354 S CA -0.176 57.929 58.200 -0.157 0.000 1.055 354 S CB 0.387 63.468 63.200 -0.197 0.000 0.868 354 S HN 0.883 nan 8.310 nan 0.000 0.506 355 K N 3.198 123.397 120.400 -0.334 0.000 2.589 355 K HA 0.210 4.530 4.320 -0.000 0.000 0.195 355 K C 1.047 177.231 176.600 -0.694 0.000 1.040 355 K CA 0.604 56.658 56.287 -0.388 0.000 0.950 355 K CB -0.873 31.479 32.500 -0.247 0.000 0.781 355 K HN 0.963 nan 8.250 nan 0.000 0.486 356 G N -0.068 108.084 108.800 -1.079 0.000 2.396 356 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.254 356 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.254 356 G C -1.571 172.873 174.900 -0.761 0.000 1.248 356 G CA -0.673 43.577 45.100 -1.417 0.000 1.033 356 G HN 0.155 nan 8.290 nan 0.000 0.502 357 Y N -0.346 119.806 120.300 -0.247 0.000 2.320 357 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 357 Y C 0.847 176.672 175.900 -0.126 0.000 1.055 357 Y CA -0.869 57.144 58.100 -0.144 0.000 1.143 357 Y CB 1.548 39.985 38.460 -0.039 0.000 1.193 357 Y HN 0.642 nan 8.280 nan 0.000 0.477 358 L N 5.383 126.615 121.223 0.015 0.000 2.562 358 L HA 0.097 4.437 4.340 -0.000 0.000 0.271 358 L C 0.365 177.281 176.870 0.076 0.000 1.167 358 L CA 0.177 55.027 54.840 0.017 0.000 0.917 358 L CB -0.580 41.489 42.059 0.017 0.000 1.187 358 L HN 0.787 nan 8.230 nan 0.000 0.482 359 N N 2.465 121.202 118.700 0.062 0.000 2.708 359 N HA -0.272 4.468 4.740 -0.000 0.000 0.251 359 N C -0.335 175.225 175.510 0.083 0.000 1.123 359 N CA 1.142 54.234 53.050 0.071 0.000 0.739 359 N CB -1.448 37.089 38.487 0.082 0.000 1.113 359 N HN 0.750 nan 8.380 nan 0.000 0.561 360 N N -0.062 118.698 118.700 0.100 0.000 2.791 360 N HA 0.218 4.958 4.740 -0.000 0.000 0.265 360 N C -1.686 173.909 175.510 0.143 0.000 1.580 360 N CA -1.561 51.559 53.050 0.116 0.000 0.809 360 N CB 1.003 39.560 38.487 0.117 0.000 1.178 360 N HN -0.013 nan 8.380 nan 0.000 0.499 361 P HA -0.107 nan 4.420 nan 0.000 0.217 361 P C 0.827 178.197 177.300 0.118 0.000 1.151 361 P CA 1.121 64.276 63.100 0.091 0.000 0.828 361 P CB 0.609 32.343 31.700 0.058 0.000 0.788 362 E N 1.171 121.434 120.200 0.104 0.000 2.021 362 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 362 E C 1.936 178.623 176.600 0.144 0.000 1.015 362 E CA 1.189 57.648 56.400 0.099 0.000 0.824 362 E CB -0.892 28.850 29.700 0.070 0.000 0.762 362 E HN 0.224 nan 8.360 nan 0.000 0.454 363 K N 0.602 121.105 120.400 0.172 0.000 2.057 363 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 363 K C 2.355 179.245 176.600 0.484 0.000 1.049 363 K CA 1.269 57.706 56.287 0.249 0.000 0.931 363 K CB -0.917 31.652 32.500 0.115 0.000 0.714 363 K HN 0.188 nan 8.250 nan 0.000 0.440 364 T N 1.498 116.359 114.554 0.511 0.000 2.653 364 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 364 T C 1.941 176.889 174.700 0.414 0.000 1.035 364 T CA 1.948 64.309 62.100 0.435 0.000 1.154 364 T CB -0.304 68.632 68.868 0.115 0.000 0.862 364 T HN 0.368 nan 8.240 nan 0.000 0.441 365 A N 1.379 124.357 122.820 0.264 0.000 2.015 365 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 365 A C 2.166 179.878 177.584 0.214 0.000 1.163 365 A CA 1.352 53.520 52.037 0.218 0.000 0.646 365 A CB -0.450 18.634 19.000 0.139 0.000 0.806 365 A HN 0.622 nan 8.150 nan 0.000 0.448 366 E N -0.511 119.808 120.200 0.198 0.000 2.204 366 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 366 E C 1.800 178.473 176.600 0.122 0.000 0.989 366 E CA 1.012 57.481 56.400 0.114 0.000 0.824 366 E CB -0.129 29.616 29.700 0.075 0.000 0.756 366 E HN 0.630 nan 8.360 nan 0.000 0.477 367 A N 0.004 122.975 122.820 0.252 0.000 2.211 367 A HA 0.237 4.557 4.320 -0.000 0.000 0.208 367 A C 0.266 177.890 177.584 0.067 0.000 1.250 367 A CA -0.312 51.793 52.037 0.113 0.000 0.935 367 A CB 0.458 19.507 19.000 0.081 0.000 0.982 367 A HN 0.026 nan 8.150 nan 0.000 0.490 368 F N 0.382 120.532 119.950 0.333 0.000 2.443 368 F HA 0.646 5.173 4.527 -0.000 0.000 0.335 368 F C -0.130 175.890 175.800 0.365 0.000 1.104 368 F CA -0.958 57.229 58.000 0.313 0.000 1.013 368 F CB 1.354 40.445 39.000 0.151 0.000 1.136 368 F HN 0.312 nan 8.300 nan 0.000 0.470 369 F N -1.459 118.599 119.950 0.180 0.000 2.877 369 F HA 0.716 5.243 4.527 -0.000 0.000 0.319 369 F C -1.486 174.372 175.800 0.096 0.000 1.174 369 F CA -1.050 57.017 58.000 0.113 0.000 0.903 369 F CB 1.316 40.365 39.000 0.081 0.000 1.357 369 F HN 0.153 nan 8.300 nan 0.000 0.472 370 T N 2.137 116.648 114.554 -0.072 0.000 2.779 370 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 370 T C -1.809 172.795 174.700 -0.159 0.000 0.987 370 T CA -0.206 61.803 62.100 -0.151 0.000 0.966 370 T CB 1.063 69.928 68.868 -0.004 0.000 0.933 370 T HN 0.552 nan 8.240 nan 0.000 0.442 371 F N 2.581 122.277 119.950 -0.424 0.000 2.551 371 F HA 0.442 4.969 4.527 -0.000 0.000 0.316 371 F C 0.457 176.141 175.800 -0.194 0.000 1.089 371 F CA -1.430 56.391 58.000 -0.298 0.000 0.915 371 F CB 1.362 40.112 39.000 -0.416 0.000 1.186 371 F HN 0.557 nan 8.300 nan 0.000 0.456 372 K N 4.374 124.200 120.400 -0.958 0.000 3.333 372 K HA -0.228 4.092 4.320 -0.000 0.000 0.267 372 K C 1.036 177.476 176.600 -0.268 0.000 0.863 372 K CA 1.041 56.961 56.287 -0.612 0.000 0.646 372 K CB -1.382 30.723 32.500 -0.659 0.000 1.499 372 K HN 1.225 nan 8.250 nan 0.000 0.461 373 G N -0.991 107.695 108.800 -0.190 0.000 2.550 373 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.233 373 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.233 373 G C 0.119 174.975 174.900 -0.073 0.000 1.170 373 G CA 0.434 45.472 45.100 -0.104 0.000 0.693 373 G HN 0.373 nan 8.290 nan 0.000 0.512 374 Q N 2.647 122.408 119.800 -0.064 0.000 2.454 374 Q HA 0.475 4.814 4.340 -0.000 0.000 0.247 374 Q C -1.940 174.028 176.000 -0.053 0.000 1.028 374 Q CA -1.489 54.295 55.803 -0.031 0.000 0.910 374 Q CB 0.486 29.232 28.738 0.014 0.000 1.276 374 Q HN 0.409 nan 8.270 nan 0.000 0.489 375 P HA 0.205 nan 4.420 nan 0.000 0.268 375 P C -1.485 175.771 177.300 -0.074 0.000 1.205 375 P CA -0.000 63.074 63.100 -0.043 0.000 0.771 375 P CB 0.853 32.551 31.700 -0.003 0.000 0.858 376 A N 2.721 125.442 122.820 -0.165 0.000 2.587 376 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 376 A C -2.062 175.419 177.584 -0.172 0.000 1.087 376 A CA -0.553 51.297 52.037 -0.312 0.000 0.692 376 A CB 1.565 20.059 19.000 -0.843 0.000 1.291 376 A HN 0.510 nan 8.150 nan 0.000 0.407 377 Y N 1.476 121.634 120.300 -0.238 0.000 2.421 377 Y HA 0.493 5.043 4.550 -0.000 0.000 0.339 377 Y C -0.592 175.258 175.900 -0.084 0.000 0.996 377 Y CA -0.659 57.296 58.100 -0.241 0.000 1.046 377 Y CB 1.443 39.679 38.460 -0.374 0.000 1.226 377 Y HN 0.748 nan 8.280 nan 0.000 0.445 378 H N 4.782 123.434 119.070 -0.697 0.000 2.944 378 H HA 0.085 4.641 4.556 -0.000 0.000 0.278 378 H C 1.117 175.886 175.328 -0.931 0.000 1.083 378 H CA 1.024 56.711 56.048 -0.600 0.000 1.479 378 H CB 1.286 30.752 29.762 -0.493 0.000 1.486 378 H HN 0.906 nan 8.280 nan 0.000 0.493 379 T N -0.097 114.303 114.554 -0.256 0.000 2.904 379 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 379 T C 1.722 176.430 174.700 0.013 0.000 1.059 379 T CA 0.748 62.849 62.100 0.001 0.000 1.137 379 T CB 0.078 69.064 68.868 0.196 0.000 0.879 379 T HN 0.804 nan 8.240 nan 0.000 0.467 380 G N 1.220 109.996 108.800 -0.040 0.000 2.157 380 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.248 380 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.248 380 G C -0.428 174.469 174.900 -0.006 0.000 0.979 380 G CA 0.123 45.194 45.100 -0.050 0.000 0.650 380 G HN 0.622 nan 8.290 nan 0.000 0.529 381 D N 0.384 120.822 120.400 0.064 0.000 2.185 381 D HA 0.561 5.201 4.640 -0.000 0.000 0.247 381 D C 0.528 176.803 176.300 -0.041 0.000 1.027 381 D CA -0.448 53.594 54.000 0.071 0.000 0.861 381 D CB 1.390 42.366 40.800 0.293 0.000 1.202 381 D HN 0.014 nan 8.370 nan 0.000 0.453 382 I N 1.337 121.806 120.570 -0.167 0.000 2.396 382 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 382 I C 1.105 177.072 176.117 -0.250 0.000 0.999 382 I CA -0.001 61.195 61.300 -0.173 0.000 1.310 382 I CB 0.825 38.725 38.000 -0.168 0.000 1.404 382 I HN 0.484 nan 8.210 nan 0.000 0.496 383 G N 4.038 112.754 108.800 -0.140 0.000 2.570 383 G HA2 0.651 4.611 3.960 -0.000 0.000 0.310 383 G HA3 0.651 4.611 3.960 -0.000 0.000 0.310 383 G C -1.472 173.392 174.900 -0.059 0.000 1.266 383 G CA -0.107 44.917 45.100 -0.127 0.000 0.825 383 G HN 0.723 nan 8.290 nan 0.000 0.483 384 S N -1.523 114.153 115.700 -0.041 0.000 2.588 384 S HA 0.722 5.192 4.470 -0.000 0.000 0.269 384 S C -1.460 173.132 174.600 -0.013 0.000 1.157 384 S CA -0.787 57.405 58.200 -0.014 0.000 0.824 384 S CB 1.642 64.839 63.200 -0.005 0.000 1.126 384 S HN 0.749 nan 8.310 nan 0.000 0.464 385 L N 2.123 123.346 121.223 -0.000 0.000 2.287 385 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 385 L C 0.436 177.310 176.870 0.007 0.000 1.022 385 L CA -0.472 54.366 54.840 -0.003 0.000 0.814 385 L CB 1.808 43.870 42.059 0.005 0.000 1.217 385 L HN 0.842 nan 8.230 nan 0.000 0.420 386 T N 1.873 116.426 114.554 -0.001 0.000 2.734 386 T HA -0.023 4.327 4.350 -0.000 0.000 0.314 386 T C 1.266 175.983 174.700 0.028 0.000 1.057 386 T CA -0.490 61.620 62.100 0.016 0.000 1.047 386 T CB 0.724 69.597 68.868 0.009 0.000 0.991 386 T HN 0.550 nan 8.240 nan 0.000 0.540 387 E N 1.550 121.772 120.200 0.038 0.000 2.058 387 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 387 E C 1.251 177.886 176.600 0.058 0.000 0.997 387 E CA 1.377 57.804 56.400 0.045 0.000 0.801 387 E CB -0.355 29.371 29.700 0.044 0.000 0.746 387 E HN 0.721 nan 8.360 nan 0.000 0.450 388 D N -0.182 120.260 120.400 0.071 0.000 2.519 388 D HA 0.024 4.664 4.640 -0.000 0.000 0.238 388 D C -0.136 176.245 176.300 0.135 0.000 1.192 388 D CA -0.221 53.845 54.000 0.111 0.000 0.835 388 D CB -0.604 40.280 40.800 0.140 0.000 0.975 388 D HN -0.052 nan 8.370 nan 0.000 0.490 389 N N -0.516 118.226 118.700 0.071 0.000 2.815 389 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 389 N C -1.195 174.284 175.510 -0.052 0.000 1.110 389 N CA 0.277 53.362 53.050 0.058 0.000 0.699 389 N CB -1.489 37.081 38.487 0.138 0.000 1.040 389 N HN 0.501 nan 8.380 nan 0.000 0.555 390 I N 0.383 120.862 120.570 -0.151 0.000 2.353 390 I HA 0.271 4.440 4.170 -0.000 0.000 0.293 390 I C 0.467 176.493 176.117 -0.152 0.000 0.992 390 I CA -1.056 60.061 61.300 -0.305 0.000 1.268 390 I CB 1.130 38.912 38.000 -0.364 0.000 1.387 390 I HN 0.010 nan 8.210 nan 0.000 0.478 391 L N 7.791 128.927 121.223 -0.146 0.000 2.305 391 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 391 L C -0.643 176.170 176.870 -0.096 0.000 1.085 391 L CA 0.211 54.995 54.840 -0.093 0.000 0.813 391 L CB 0.568 42.583 42.059 -0.074 0.000 1.157 391 L HN 0.421 nan 8.230 nan 0.000 0.436 392 L N 5.111 126.297 121.223 -0.061 0.000 2.346 392 L HA 0.381 4.721 4.340 -0.000 0.000 0.274 392 L C -1.190 175.670 176.870 -0.016 0.000 1.007 392 L CA -0.936 53.889 54.840 -0.025 0.000 0.818 392 L CB 1.699 43.767 42.059 0.015 0.000 1.284 392 L HN 0.491 nan 8.230 nan 0.000 0.424 393 Y N 0.698 120.925 120.300 -0.122 0.000 2.327 393 Y HA 0.477 5.027 4.550 0.000 0.000 0.336 393 Y C 0.765 176.639 175.900 -0.044 0.000 1.035 393 Y CA -0.236 57.789 58.100 -0.126 0.000 1.165 393 Y CB 1.803 40.172 38.460 -0.151 0.000 1.181 393 Y HN 0.608 nan 8.280 nan 0.000 0.494 394 G N 2.426 110.891 108.800 -0.559 0.000 3.228 394 G HA2 0.476 4.436 3.960 -0.000 0.000 0.245 394 G HA3 0.476 4.436 3.960 -0.000 0.000 0.245 394 G C 0.260 174.911 174.900 -0.414 0.000 1.051 394 G CA 0.231 45.123 45.100 -0.346 0.000 0.809 394 G HN 1.299 nan 8.290 nan 0.000 0.531 395 G N -0.395 107.864 108.800 -0.903 0.000 2.316 395 G HA2 0.189 4.149 3.960 -0.000 0.000 0.349 395 G HA3 0.189 4.149 3.960 -0.000 0.000 0.349 395 G C -1.274 173.450 174.900 -0.294 0.000 1.274 395 G CA -0.849 44.004 45.100 -0.413 0.000 1.018 395 G HN 0.438 nan 8.290 nan 0.000 0.486 396 R N -0.511 119.981 120.500 -0.014 0.000 2.460 396 R HA 0.651 4.991 4.340 -0.000 0.000 0.303 396 R C 1.368 177.573 176.300 -0.158 0.000 0.968 396 R CA -0.592 55.469 56.100 -0.066 0.000 0.889 396 R CB 1.302 31.546 30.300 -0.094 0.000 1.123 396 R HN 0.674 nan 8.270 nan 0.000 0.455 397 L N 2.797 123.923 121.223 -0.163 0.000 2.043 397 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 397 L C 0.849 177.609 176.870 -0.183 0.000 1.075 397 L CA 2.011 56.765 54.840 -0.144 0.000 0.752 397 L CB -0.333 41.647 42.059 -0.132 0.000 0.891 397 L HN 0.772 nan 8.230 nan 0.000 0.432 398 D N -0.872 119.316 120.400 -0.354 0.000 2.271 398 D HA -0.193 4.447 4.640 -0.000 0.000 0.207 398 D C 1.242 177.376 176.300 -0.277 0.000 0.983 398 D CA 1.240 54.989 54.000 -0.419 0.000 0.878 398 D CB -0.103 40.263 40.800 -0.724 0.000 0.920 398 D HN 0.389 nan 8.370 nan 0.000 0.479 399 F N 0.139 120.118 119.950 0.049 0.000 2.668 399 F HA 0.258 4.785 4.527 -0.000 0.000 0.301 399 F C 0.865 176.694 175.800 0.048 0.000 1.106 399 F CA -0.703 57.329 58.000 0.053 0.000 1.289 399 F CB -0.420 38.608 39.000 0.046 0.000 1.006 399 F HN -0.220 nan 8.300 nan 0.000 0.535 400 Q N 2.451 122.342 119.800 0.152 0.000 2.278 400 Q HA 0.608 4.948 4.340 -0.000 0.000 0.257 400 Q C -0.548 175.537 176.000 0.141 0.000 0.928 400 Q CA -0.508 55.368 55.803 0.121 0.000 0.932 400 Q CB 1.433 30.208 28.738 0.062 0.000 1.221 400 Q HN 0.500 nan 8.270 nan 0.000 0.434 401 I N -0.279 120.380 120.570 0.148 0.000 3.067 401 I HA 0.625 4.795 4.170 -0.000 0.000 0.312 401 I C -1.263 174.954 176.117 0.167 0.000 1.073 401 I CA -1.264 60.135 61.300 0.164 0.000 1.016 401 I CB 2.090 40.169 38.000 0.131 0.000 1.227 401 I HN 0.351 nan 8.210 nan 0.000 0.456 402 K N 2.061 122.570 120.400 0.183 0.000 2.244 402 K HA 0.592 4.912 4.320 -0.000 0.000 0.260 402 K C -1.722 175.033 176.600 0.259 0.000 0.951 402 K CA -0.641 55.754 56.287 0.179 0.000 0.826 402 K CB 1.783 34.360 32.500 0.129 0.000 1.108 402 K HN 0.595 nan 8.250 nan 0.000 0.433 403 Y N 0.693 121.038 120.300 0.076 0.000 2.424 403 Y HA 0.351 4.901 4.550 -0.000 0.000 0.323 403 Y C -0.875 175.071 175.900 0.076 0.000 1.174 403 Y CA -0.774 57.368 58.100 0.070 0.000 1.060 403 Y CB 1.480 39.988 38.460 0.080 0.000 1.314 403 Y HN 0.786 nan 8.280 nan 0.000 0.439 404 A N 3.610 126.138 122.820 -0.487 0.000 2.462 404 A HA 0.098 4.418 4.320 -0.000 0.000 0.294 404 A C 1.667 179.051 177.584 -0.334 0.000 1.461 404 A CA 2.076 53.843 52.037 -0.451 0.000 0.765 404 A CB -2.079 16.536 19.000 -0.642 0.000 1.071 404 A HN 2.639 nan 8.150 nan 0.000 0.401 405 G N -2.877 105.752 108.800 -0.285 0.000 2.168 405 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 405 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 405 G C -0.114 174.412 174.900 -0.623 0.000 0.997 405 G CA 1.064 45.914 45.100 -0.416 0.000 0.708 405 G HN 1.596 nan 8.290 nan 0.000 0.520 406 Y N -0.565 119.613 120.300 -0.203 0.000 2.536 406 Y HA 0.689 5.239 4.550 -0.000 0.000 0.347 406 Y C 0.750 176.639 175.900 -0.018 0.000 1.000 406 Y CA -1.329 56.682 58.100 -0.148 0.000 1.051 406 Y CB 1.236 39.526 38.460 -0.284 0.000 1.259 406 Y HN 0.042 nan 8.280 nan 0.000 0.468 407 R N 3.051 123.656 120.500 0.175 0.000 2.221 407 R HA 0.542 4.882 4.340 -0.000 0.000 0.327 407 R C -1.281 175.125 176.300 0.177 0.000 1.033 407 R CA -0.356 55.832 56.100 0.147 0.000 0.887 407 R CB 0.804 31.160 30.300 0.094 0.000 1.057 407 R HN 0.648 nan 8.270 nan 0.000 0.455 408 I N 2.445 123.122 120.570 0.178 0.000 2.465 408 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 408 I C -0.033 176.160 176.117 0.127 0.000 1.014 408 I CA -0.948 60.454 61.300 0.169 0.000 1.093 408 I CB 2.164 40.292 38.000 0.213 0.000 1.267 408 I HN 0.235 nan 8.210 nan 0.000 0.431 409 E N 6.471 126.731 120.200 0.101 0.000 2.223 409 E HA 0.183 4.532 4.350 -0.000 0.000 0.282 409 E C 0.860 177.517 176.600 0.094 0.000 1.046 409 E CA -0.185 56.272 56.400 0.096 0.000 0.857 409 E CB 1.129 30.867 29.700 0.063 0.000 1.055 409 E HN 0.549 nan 8.360 nan 0.000 0.409 410 L N 2.153 123.444 121.223 0.114 0.000 2.129 410 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 410 L C 1.600 178.488 176.870 0.029 0.000 1.087 410 L CA 1.395 56.271 54.840 0.059 0.000 0.757 410 L CB -0.243 41.842 42.059 0.044 0.000 0.896 410 L HN 0.415 nan 8.230 nan 0.000 0.434 411 E N -0.135 120.101 120.200 0.060 0.000 2.153 411 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 411 E C 1.710 178.331 176.600 0.034 0.000 0.988 411 E CA 1.169 57.595 56.400 0.043 0.000 0.811 411 E CB -0.191 29.565 29.700 0.092 0.000 0.746 411 E HN 0.435 nan 8.360 nan 0.000 0.466 412 D N -0.250 120.173 120.400 0.039 0.000 2.149 412 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 412 D C 1.916 178.226 176.300 0.017 0.000 0.972 412 D CA 0.661 54.680 54.000 0.031 0.000 0.835 412 D CB -0.090 40.731 40.800 0.035 0.000 0.966 412 D HN 0.062 nan 8.370 nan 0.000 0.476 413 V N 0.724 120.644 119.914 0.010 0.000 2.358 413 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 413 V C 2.454 178.537 176.094 -0.017 0.000 1.047 413 V CA 1.462 63.755 62.300 -0.010 0.000 1.035 413 V CB -0.573 31.239 31.823 -0.019 0.000 0.658 413 V HN 0.117 nan 8.190 nan 0.000 0.452 414 S N 0.762 116.449 115.700 -0.022 0.000 2.356 414 S HA -0.302 4.168 4.470 -0.000 0.000 0.223 414 S C 2.044 176.632 174.600 -0.020 0.000 1.032 414 S CA 2.036 60.214 58.200 -0.037 0.000 1.005 414 S CB -0.412 62.762 63.200 -0.043 0.000 0.867 414 S HN 0.883 nan 8.310 nan 0.000 0.449 415 Q N 0.927 120.727 119.800 0.000 0.000 2.224 415 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 415 Q C 1.975 177.992 176.000 0.028 0.000 0.970 415 Q CA 1.358 57.167 55.803 0.010 0.000 0.865 415 Q CB -0.300 28.448 28.738 0.018 0.000 0.922 415 Q HN 0.443 nan 8.270 nan 0.000 0.445 416 Q N 0.694 120.520 119.800 0.042 0.000 2.096 416 Q HA 0.044 4.384 4.340 -0.000 0.000 0.197 416 Q C 1.998 178.070 176.000 0.120 0.000 0.964 416 Q CA 1.072 56.943 55.803 0.114 0.000 0.838 416 Q CB 0.037 28.834 28.738 0.098 0.000 0.906 416 Q HN 0.450 nan 8.270 nan 0.000 0.444 417 L N 0.734 121.973 121.223 0.026 0.000 2.079 417 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 417 L C 1.676 178.543 176.870 -0.006 0.000 1.081 417 L CA 0.765 55.596 54.840 -0.015 0.000 0.752 417 L CB -0.493 41.509 42.059 -0.095 0.000 0.896 417 L HN 0.302 nan 8.230 nan 0.000 0.433 418 N N -0.141 118.558 118.700 -0.001 0.000 2.443 418 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 418 N C 1.776 177.303 175.510 0.027 0.000 1.037 418 N CA 0.805 53.855 53.050 0.001 0.000 0.896 418 N CB -0.124 38.359 38.487 -0.006 0.000 0.959 418 N HN 0.340 nan 8.380 nan 0.000 0.442 419 Q N 0.235 120.076 119.800 0.068 0.000 2.364 419 Q HA 0.086 4.426 4.340 -0.000 0.000 0.207 419 Q C 0.337 176.399 176.000 0.104 0.000 0.970 419 Q CA 0.186 56.042 55.803 0.089 0.000 0.888 419 Q CB -0.093 28.729 28.738 0.139 0.000 0.951 419 Q HN 0.107 nan 8.270 nan 0.000 0.469 420 S N 0.563 116.315 115.700 0.087 0.000 2.549 420 S HA 0.040 4.510 4.470 -0.000 0.000 0.286 420 S C -1.774 172.861 174.600 0.057 0.000 1.314 420 S CA -1.269 56.974 58.200 0.073 0.000 1.062 420 S CB 0.614 63.848 63.200 0.056 0.000 0.865 420 S HN 0.050 nan 8.310 nan 0.000 0.498 421 P HA 0.019 nan 4.420 nan 0.000 0.226 421 P C 0.872 178.205 177.300 0.056 0.000 1.153 421 P CA 1.102 64.234 63.100 0.052 0.000 0.777 421 P CB 0.095 31.828 31.700 0.054 0.000 0.794 422 M N -1.820 117.820 119.600 0.068 0.000 2.556 422 M HA 0.040 4.520 4.480 -0.000 0.000 0.245 422 M C -0.046 176.287 176.300 0.056 0.000 1.128 422 M CA 0.455 55.801 55.300 0.077 0.000 1.069 422 M CB 0.333 32.995 32.600 0.103 0.000 1.469 422 M HN -0.323 nan 8.290 nan 0.000 0.494 423 V N 0.325 120.260 119.914 0.035 0.000 2.370 423 V HA 0.366 4.486 4.120 -0.000 0.000 0.283 423 V C 0.778 176.876 176.094 0.006 0.000 1.023 423 V CA -0.362 61.945 62.300 0.012 0.000 0.857 423 V CB 1.221 33.029 31.823 -0.024 0.000 0.985 423 V HN 0.285 nan 8.190 nan 0.000 0.443 424 A N 3.870 126.693 122.820 0.005 0.000 1.898 424 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 424 A C 1.108 178.684 177.584 -0.015 0.000 1.183 424 A CA 0.947 52.983 52.037 -0.002 0.000 0.622 424 A CB 0.124 19.126 19.000 0.002 0.000 0.824 424 A HN 0.701 nan 8.150 nan 0.000 0.444 425 S N -2.074 113.610 115.700 -0.026 0.000 2.566 425 S HA 0.615 5.085 4.470 -0.000 0.000 0.273 425 S C -1.003 173.557 174.600 -0.067 0.000 1.157 425 S CA 0.073 58.249 58.200 -0.040 0.000 0.938 425 S CB 1.412 64.591 63.200 -0.035 0.000 1.087 425 S HN 1.138 nan 8.310 nan 0.000 0.474 426 A N 2.508 125.279 122.820 -0.081 0.000 2.454 426 A HA 0.915 5.235 4.320 -0.000 0.000 0.302 426 A C -1.077 176.453 177.584 -0.090 0.000 1.079 426 A CA -0.774 51.191 52.037 -0.122 0.000 0.731 426 A CB 1.935 20.831 19.000 -0.173 0.000 1.299 426 A HN 1.344 nan 8.150 nan 0.000 0.413 427 V N 1.548 121.417 119.914 -0.075 0.000 2.532 427 V HA 0.693 4.813 4.120 -0.000 0.000 0.294 427 V C 0.032 176.103 176.094 -0.038 0.000 1.036 427 V CA 0.117 62.386 62.300 -0.051 0.000 0.876 427 V CB 1.016 32.811 31.823 -0.047 0.000 1.012 427 V HN 1.830 nan 8.190 nan 0.000 0.432 428 A N 5.566 128.345 122.820 -0.069 0.000 2.340 428 A HA 0.845 5.165 4.320 -0.000 0.000 0.268 428 A C -0.543 177.003 177.584 -0.063 0.000 1.100 428 A CA -0.298 51.692 52.037 -0.078 0.000 0.803 428 A CB 1.459 20.416 19.000 -0.072 0.000 1.043 428 A HN 1.405 nan 8.150 nan 0.000 0.488 429 V N 3.534 123.395 119.914 -0.089 0.000 2.932 429 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 429 V C -2.504 173.486 176.094 -0.172 0.000 1.147 429 V CA -1.346 60.908 62.300 -0.077 0.000 0.951 429 V CB 2.873 34.709 31.823 0.022 0.000 1.031 429 V HN 0.895 nan 8.190 nan 0.000 0.426 430 P HA 0.361 nan 4.420 nan 0.000 0.281 430 P C -1.282 175.744 177.300 -0.458 0.000 1.249 430 P CA -0.630 62.203 63.100 -0.445 0.000 0.810 430 P CB 1.037 32.337 31.700 -0.666 0.000 1.008 431 R N 2.656 122.888 120.500 -0.447 0.000 2.295 431 R HA 0.358 4.698 4.340 -0.000 0.000 0.324 431 R C -0.842 175.233 176.300 -0.375 0.000 0.968 431 R CA -0.624 55.287 56.100 -0.316 0.000 0.837 431 R CB 0.357 30.545 30.300 -0.187 0.000 1.133 431 R HN 0.455 nan 8.270 nan 0.000 0.450 432 Y N 3.349 123.583 120.300 -0.110 0.000 2.308 432 Y HA 0.115 4.665 4.550 -0.000 0.000 0.329 432 Y C 0.806 176.668 175.900 -0.063 0.000 1.111 432 Y CA -0.590 57.433 58.100 -0.129 0.000 1.179 432 Y CB 1.090 39.420 38.460 -0.218 0.000 1.201 432 Y HN 0.730 nan 8.280 nan 0.000 0.483 433 N N 1.136 119.922 118.700 0.143 0.000 2.364 433 N HA 0.168 4.908 4.740 -0.000 0.000 0.264 433 N C 1.074 176.644 175.510 0.101 0.000 1.263 433 N CA 0.124 53.232 53.050 0.096 0.000 0.959 433 N CB 0.234 38.765 38.487 0.074 0.000 1.204 433 N HN 0.599 nan 8.380 nan 0.000 0.550 434 K N -1.245 119.198 120.400 0.072 0.000 2.074 434 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 434 K C 1.963 178.604 176.600 0.068 0.000 1.048 434 K CA 2.419 58.743 56.287 0.062 0.000 0.926 434 K CB -2.044 30.483 32.500 0.044 0.000 0.713 434 K HN 0.878 nan 8.250 nan 0.000 0.444 435 E N 0.239 120.483 120.200 0.074 0.000 2.365 435 E HA 0.031 4.381 4.350 -0.000 0.000 0.188 435 E C 0.473 177.144 176.600 0.119 0.000 1.102 435 E CA 0.237 56.682 56.400 0.076 0.000 0.927 435 E CB -1.276 28.461 29.700 0.063 0.000 1.073 435 E HN 0.665 nan 8.360 nan 0.000 0.467 436 H N -0.812 118.249 119.070 -0.015 0.000 2.626 436 H HA -0.146 4.410 4.556 -0.000 0.000 0.317 436 H C -0.493 174.882 175.328 0.078 0.000 1.140 436 H CA 1.454 57.423 56.048 -0.131 0.000 1.134 436 H CB -0.861 28.731 29.762 -0.283 0.000 1.486 436 H HN 0.345 nan 8.280 nan 0.000 0.417 437 K N -0.236 120.287 120.400 0.206 0.000 2.259 437 K HA 0.417 4.737 4.320 -0.000 0.000 0.252 437 K C -0.573 176.169 176.600 0.237 0.000 0.936 437 K CA -0.705 55.718 56.287 0.225 0.000 0.810 437 K CB 1.782 34.367 32.500 0.143 0.000 1.143 437 K HN 0.041 nan 8.250 nan 0.000 0.427 438 V N 5.706 125.710 119.914 0.150 0.000 2.397 438 V HA 0.009 4.129 4.120 -0.000 0.000 0.262 438 V C 0.922 177.015 176.094 -0.001 0.000 1.047 438 V CA -0.179 62.067 62.300 -0.090 0.000 1.003 438 V CB 1.037 32.749 31.823 -0.186 0.000 1.037 438 V HN 0.704 nan 8.190 nan 0.000 0.480 439 Q N 3.912 123.668 119.800 -0.074 0.000 2.046 439 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 439 Q C 0.763 176.750 176.000 -0.022 0.000 0.975 439 Q CA 1.595 57.395 55.803 -0.006 0.000 0.836 439 Q CB -0.014 28.708 28.738 -0.026 0.000 0.896 439 Q HN 1.069 nan 8.270 nan 0.000 0.428 440 N N -2.385 116.177 118.700 -0.229 0.000 3.308 440 N HA 0.488 5.228 4.740 -0.000 0.000 0.276 440 N C -1.412 173.829 175.510 -0.448 0.000 1.533 440 N CA -0.685 52.185 53.050 -0.300 0.000 0.878 440 N CB 0.711 39.130 38.487 -0.114 0.000 1.566 440 N HN -0.111 nan 8.380 nan 0.000 0.546 441 L N -0.242 120.776 121.223 -0.341 0.000 2.342 441 L HA 0.658 4.998 4.340 -0.000 0.000 0.271 441 L C -1.115 175.646 176.870 -0.181 0.000 1.008 441 L CA -1.046 53.624 54.840 -0.283 0.000 0.818 441 L CB 1.561 43.474 42.059 -0.244 0.000 1.296 441 L HN 0.449 nan 8.230 nan 0.000 0.427 442 L N 1.474 122.583 121.223 -0.190 0.000 2.323 442 L HA 0.867 5.207 4.340 -0.000 0.000 0.265 442 L C -0.336 176.408 176.870 -0.210 0.000 1.012 442 L CA -0.241 54.481 54.840 -0.197 0.000 0.820 442 L CB 2.059 43.943 42.059 -0.292 0.000 1.334 442 L HN 0.690 nan 8.230 nan 0.000 0.427 443 A N 0.873 123.548 122.820 -0.242 0.000 2.359 443 A HA 0.714 5.034 4.320 -0.000 0.000 0.303 443 A C -1.761 175.529 177.584 -0.490 0.000 1.066 443 A CA -0.387 51.460 52.037 -0.317 0.000 0.730 443 A CB 0.566 19.350 19.000 -0.360 0.000 1.211 443 A HN 0.483 nan 8.150 nan 0.000 0.439 444 Y N 2.476 122.618 120.300 -0.264 0.000 2.313 444 Y HA 0.498 5.048 4.550 0.000 0.000 0.332 444 Y C 0.291 175.996 175.900 -0.325 0.000 1.071 444 Y CA -0.356 57.585 58.100 -0.265 0.000 1.169 444 Y CB 1.141 39.498 38.460 -0.173 0.000 1.192 444 Y HN 0.392 nan 8.280 nan 0.000 0.487 445 I N 4.805 125.239 120.570 -0.227 0.000 2.439 445 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 445 I C -0.907 175.192 176.117 -0.031 0.000 1.021 445 I CA -0.817 60.335 61.300 -0.247 0.000 1.091 445 I CB 1.377 39.076 38.000 -0.502 0.000 1.242 445 I HN 0.243 nan 8.210 nan 0.000 0.439 446 V N 6.775 126.685 119.914 -0.006 0.000 2.385 446 V HA 0.233 4.353 4.120 -0.000 0.000 0.269 446 V C 0.604 176.727 176.094 0.049 0.000 1.043 446 V CA -0.733 61.591 62.300 0.041 0.000 0.906 446 V CB 1.333 33.163 31.823 0.012 0.000 0.995 446 V HN 0.539 nan 8.190 nan 0.000 0.467 447 V N 2.752 122.721 119.914 0.092 0.000 2.881 447 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 447 V C 0.392 176.512 176.094 0.044 0.000 1.070 447 V CA -1.010 61.332 62.300 0.070 0.000 1.074 447 V CB 0.382 32.247 31.823 0.069 0.000 1.012 447 V HN 0.785 nan 8.190 nan 0.000 0.482 448 K N 1.337 121.761 120.400 0.040 0.000 2.319 448 K HA 0.103 4.423 4.320 -0.000 0.000 0.265 448 K C 0.095 176.714 176.600 0.031 0.000 1.000 448 K CA 0.020 56.325 56.287 0.030 0.000 0.943 448 K CB 0.155 32.674 32.500 0.030 0.000 0.950 448 K HN 1.010 nan 8.250 nan 0.000 0.485 449 D N 0.573 120.986 120.400 0.021 0.000 2.648 449 D HA -0.080 4.560 4.640 -0.000 0.000 0.229 449 D C 1.032 177.344 176.300 0.021 0.000 1.119 449 D CA 2.207 56.217 54.000 0.018 0.000 0.850 449 D CB 0.181 40.987 40.800 0.010 0.000 1.169 449 D HN 0.642 nan 8.370 nan 0.000 0.489 450 G N 1.772 110.584 108.800 0.020 0.000 2.299 450 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.237 450 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.237 450 G C 1.259 176.180 174.900 0.036 0.000 1.027 450 G CA 0.212 45.323 45.100 0.019 0.000 0.619 450 G HN 0.586 nan 8.290 nan 0.000 0.513 451 V N 2.977 122.928 119.914 0.060 0.000 2.358 451 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 451 V C 2.943 179.133 176.094 0.160 0.000 1.047 451 V CA 3.054 65.426 62.300 0.121 0.000 1.035 451 V CB -0.459 31.438 31.823 0.122 0.000 0.658 451 V HN 0.832 nan 8.190 nan 0.000 0.452 452 K N 1.080 121.528 120.400 0.079 0.000 2.020 452 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 452 K C 1.621 178.268 176.600 0.077 0.000 1.050 452 K CA 2.153 58.472 56.287 0.053 0.000 0.929 452 K CB -0.520 31.982 32.500 0.003 0.000 0.714 452 K HN 0.414 nan 8.250 nan 0.000 0.443 453 E N 0.750 120.973 120.200 0.038 0.000 2.511 453 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 453 E C 1.179 177.760 176.600 -0.032 0.000 1.066 453 E CA 0.376 56.781 56.400 0.008 0.000 0.871 453 E CB 0.056 29.752 29.700 -0.007 0.000 0.863 453 E HN 0.321 nan 8.360 nan 0.000 0.520 454 R N -0.190 120.282 120.500 -0.046 0.000 2.317 454 R HA 0.198 4.538 4.340 -0.000 0.000 0.208 454 R C -0.420 175.545 176.300 -0.558 0.000 0.914 454 R CA 0.168 56.097 56.100 -0.285 0.000 1.060 454 R CB 0.267 30.335 30.300 -0.387 0.000 1.015 454 R HN 0.062 nan 8.270 nan 0.000 0.498 455 F N -0.431 119.494 119.950 -0.041 0.000 2.556 455 F HA 0.231 4.758 4.527 -0.000 0.000 0.314 455 F C 0.633 176.406 175.800 -0.045 0.000 1.106 455 F CA -1.203 56.770 58.000 -0.044 0.000 0.911 455 F CB 1.806 40.771 39.000 -0.058 0.000 1.190 455 F HN -0.258 nan 8.300 nan 0.000 0.448 456 D N 1.105 121.581 120.400 0.127 0.000 2.144 456 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 456 D C 0.641 176.979 176.300 0.062 0.000 0.984 456 D CA 1.386 55.425 54.000 0.065 0.000 0.834 456 D CB 0.193 41.016 40.800 0.039 0.000 0.955 456 D HN 0.535 nan 8.370 nan 0.000 0.465 457 R N -0.545 120.003 120.500 0.080 0.000 2.774 457 R HA 0.429 4.769 4.340 -0.000 0.000 0.272 457 R C 0.286 176.568 176.300 -0.030 0.000 1.000 457 R CA -0.684 55.429 56.100 0.022 0.000 0.906 457 R CB 1.205 31.515 30.300 0.017 0.000 1.227 457 R HN -0.283 nan 8.270 nan 0.000 0.468 458 E N 0.297 120.453 120.200 -0.073 0.000 2.118 458 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 458 E C 1.550 178.106 176.600 -0.074 0.000 0.992 458 E CA 1.239 57.553 56.400 -0.144 0.000 0.804 458 E CB -0.019 29.639 29.700 -0.070 0.000 0.741 458 E HN 0.397 nan 8.360 nan 0.000 0.458 459 L N 1.716 122.922 121.223 -0.028 0.000 1.990 459 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 459 L C 1.795 178.629 176.870 -0.060 0.000 1.072 459 L CA 1.958 56.782 54.840 -0.027 0.000 0.755 459 L CB -0.359 41.692 42.059 -0.014 0.000 0.889 459 L HN 0.099 nan 8.230 nan 0.000 0.432 460 E N -1.152 119.018 120.200 -0.051 0.000 2.152 460 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 460 E C 2.085 178.507 176.600 -0.297 0.000 0.983 460 E CA 1.072 57.450 56.400 -0.038 0.000 0.818 460 E CB -0.360 29.436 29.700 0.160 0.000 0.758 460 E HN 0.408 nan 8.360 nan 0.000 0.467 461 L N 1.197 122.098 121.223 -0.536 0.000 2.056 461 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 461 L C 2.094 178.751 176.870 -0.356 0.000 1.078 461 L CA 1.913 56.182 54.840 -0.952 0.000 0.749 461 L CB -0.691 40.865 42.059 -0.839 0.000 0.901 461 L HN -0.021 nan 8.230 nan 0.000 0.433 462 T N -0.180 114.325 114.554 -0.082 0.000 2.708 462 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 462 T C 1.847 176.476 174.700 -0.118 0.000 1.037 462 T CA 1.857 63.983 62.100 0.045 0.000 1.146 462 T CB -0.151 68.711 68.868 -0.010 0.000 0.865 462 T HN 0.367 nan 8.240 nan 0.000 0.435 463 K N 1.215 121.536 120.400 -0.133 0.000 2.097 463 K HA 0.023 4.343 4.320 -0.000 0.000 0.206 463 K C 2.612 179.172 176.600 -0.067 0.000 1.049 463 K CA 1.180 57.403 56.287 -0.107 0.000 0.933 463 K CB -0.252 32.206 32.500 -0.069 0.000 0.717 463 K HN 0.275 nan 8.250 nan 0.000 0.442 464 A N 1.361 124.131 122.820 -0.083 0.000 1.898 464 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 464 A C 2.119 179.709 177.584 0.010 0.000 1.181 464 A CA 1.172 53.200 52.037 -0.015 0.000 0.620 464 A CB -0.493 18.520 19.000 0.021 0.000 0.819 464 A HN 0.157 nan 8.150 nan 0.000 0.442 465 I N -0.494 120.086 120.570 0.016 0.000 2.252 465 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 465 I C 2.455 178.637 176.117 0.109 0.000 1.102 465 I CA 1.447 62.815 61.300 0.113 0.000 1.385 465 I CB -0.251 37.908 38.000 0.265 0.000 1.064 465 I HN 0.268 nan 8.210 nan 0.000 0.414 466 K N 0.877 121.315 120.400 0.063 0.000 2.063 466 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 466 K C 2.231 178.809 176.600 -0.037 0.000 1.048 466 K CA 1.595 57.872 56.287 -0.017 0.000 0.928 466 K CB -0.281 32.121 32.500 -0.162 0.000 0.713 466 K HN 0.317 nan 8.250 nan 0.000 0.442 467 A N 1.380 124.184 122.820 -0.028 0.000 1.969 467 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 467 A C 2.133 179.707 177.584 -0.015 0.000 1.169 467 A CA 1.919 53.941 52.037 -0.024 0.000 0.635 467 A CB -0.497 18.499 19.000 -0.007 0.000 0.810 467 A HN 0.398 nan 8.150 nan 0.000 0.445 468 S N -0.392 115.312 115.700 0.006 0.000 2.481 468 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 468 S C 1.372 175.962 174.600 -0.017 0.000 0.996 468 S CA 1.307 59.519 58.200 0.020 0.000 0.942 468 S CB -0.437 62.794 63.200 0.053 0.000 0.768 468 S HN 1.074 nan 8.310 nan 0.000 0.520 469 V N -2.482 117.372 119.914 -0.100 0.000 3.604 469 V HA 0.340 4.460 4.120 -0.000 0.000 0.277 469 V C 2.029 177.878 176.094 -0.408 0.000 1.399 469 V CA 0.516 62.610 62.300 -0.344 0.000 1.034 469 V CB -0.299 31.348 31.823 -0.293 0.000 0.824 469 V HN 0.392 nan 8.190 nan 0.000 0.439 470 K N 0.977 121.258 120.400 -0.198 0.000 2.127 470 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 470 K C 1.353 177.859 176.600 -0.156 0.000 1.047 470 K CA 2.490 58.682 56.287 -0.157 0.000 0.927 470 K CB -1.171 31.272 32.500 -0.095 0.000 0.716 470 K HN 0.738 nan 8.250 nan 0.000 0.450 471 D N -0.339 119.984 120.400 -0.128 0.000 2.336 471 D HA 0.049 4.689 4.640 -0.000 0.000 0.228 471 D C 0.821 177.128 176.300 0.011 0.000 1.120 471 D CA 0.412 54.382 54.000 -0.051 0.000 0.839 471 D CB -0.102 40.691 40.800 -0.012 0.000 0.932 471 D HN 0.872 nan 8.370 nan 0.000 0.509 472 H N -2.046 117.004 119.070 -0.033 0.000 3.052 472 H HA 0.340 4.896 4.556 -0.000 0.000 0.257 472 H C -0.021 175.269 175.328 -0.063 0.000 1.193 472 H CA -0.361 55.663 56.048 -0.039 0.000 1.072 472 H CB 0.428 30.174 29.762 -0.027 0.000 1.685 472 H HN -0.049 nan 8.280 nan 0.000 0.630 473 M N 1.480 121.009 119.600 -0.118 0.000 2.591 473 M HA 0.403 4.883 4.480 -0.000 0.000 0.306 473 M C -1.045 175.135 176.300 -0.201 0.000 1.190 473 M CA -1.121 54.088 55.300 -0.152 0.000 0.889 473 M CB 3.009 35.489 32.600 -0.201 0.000 1.728 473 M HN -0.034 nan 8.290 nan 0.000 0.458 474 M N 0.350 119.747 119.600 -0.338 0.000 2.249 474 M HA 0.242 4.722 4.480 -0.000 0.000 0.351 474 M C 1.212 177.242 176.300 -0.450 0.000 1.180 474 M CA 0.188 55.251 55.300 -0.395 0.000 1.127 474 M CB 1.480 33.785 32.600 -0.491 0.000 1.546 474 M HN 0.740 nan 8.290 nan 0.000 0.461 475 S N 1.073 116.654 115.700 -0.199 0.000 2.392 475 S HA -0.228 4.241 4.470 -0.000 0.000 0.232 475 S C 1.574 176.143 174.600 -0.053 0.000 1.041 475 S CA 2.039 60.182 58.200 -0.095 0.000 1.026 475 S CB -0.559 62.638 63.200 -0.006 0.000 0.845 475 S HN 0.782 nan 8.310 nan 0.000 0.465 476 Y N -0.222 120.065 120.300 -0.023 0.000 2.224 476 Y HA 0.031 4.581 4.550 -0.000 0.000 0.289 476 Y C 2.261 178.241 175.900 0.133 0.000 1.146 476 Y CA 1.101 59.219 58.100 0.031 0.000 1.182 476 Y CB -0.742 37.673 38.460 -0.075 0.000 0.983 476 Y HN 0.115 nan 8.280 nan 0.000 0.524 477 M N 0.312 119.617 119.600 -0.492 0.000 2.213 477 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 477 M C 0.721 176.955 176.300 -0.109 0.000 1.062 477 M CA 1.052 56.167 55.300 -0.309 0.000 1.105 477 M CB -0.237 32.044 32.600 -0.530 0.000 1.385 477 M HN 0.438 nan 8.290 nan 0.000 0.417 478 M N 1.633 121.173 119.600 -0.101 0.000 2.184 478 M HA 0.247 4.727 4.480 -0.000 0.000 0.351 478 M C -2.290 174.002 176.300 -0.014 0.000 1.395 478 M CA -2.208 53.061 55.300 -0.053 0.000 1.117 478 M CB 0.331 32.884 32.600 -0.079 0.000 1.708 478 M HN -0.192 nan 8.290 nan 0.000 0.468 479 P HA 0.182 nan 4.420 nan 0.000 0.271 479 P C -0.229 177.037 177.300 -0.057 0.000 1.216 479 P CA -0.148 62.958 63.100 0.010 0.000 0.776 479 P CB 0.630 32.389 31.700 0.098 0.000 0.881 480 S N 1.929 117.578 115.700 -0.086 0.000 2.425 480 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 480 S C 0.711 175.204 174.600 -0.179 0.000 1.024 480 S CA 0.622 58.743 58.200 -0.132 0.000 0.951 480 S CB -0.121 63.028 63.200 -0.084 0.000 0.796 480 S HN 0.391 nan 8.310 nan 0.000 0.498 481 K N 0.441 120.770 120.400 -0.118 0.000 2.244 481 K HA 0.464 4.784 4.320 -0.000 0.000 0.260 481 K C -1.796 174.827 176.600 0.038 0.000 0.951 481 K CA -0.768 55.459 56.287 -0.101 0.000 0.826 481 K CB 0.748 33.186 32.500 -0.103 0.000 1.108 481 K HN 0.039 nan 8.250 nan 0.000 0.433 482 F N 4.237 124.029 119.950 -0.263 0.000 2.436 482 F HA 0.439 4.966 4.527 0.000 0.000 0.340 482 F C -0.062 175.426 175.800 -0.520 0.000 1.113 482 F CA -1.156 56.589 58.000 -0.426 0.000 1.022 482 F CB 1.134 39.849 39.000 -0.475 0.000 1.128 482 F HN 0.283 nan 8.300 nan 0.000 0.466 483 L N 4.721 125.677 121.223 -0.445 0.000 2.325 483 L HA 0.398 4.738 4.340 -0.000 0.000 0.281 483 L C -1.074 175.551 176.870 -0.409 0.000 1.004 483 L CA -0.852 53.773 54.840 -0.359 0.000 0.823 483 L CB 1.359 43.212 42.059 -0.343 0.000 1.236 483 L HN 0.451 nan 8.230 nan 0.000 0.415 484 Y N 3.360 123.675 120.300 0.026 0.000 2.304 484 Y HA 0.529 5.079 4.550 -0.000 0.000 0.328 484 Y C 0.369 176.299 175.900 0.051 0.000 1.123 484 Y CA -0.554 57.560 58.100 0.024 0.000 1.218 484 Y CB 0.863 39.331 38.460 0.013 0.000 1.207 484 Y HN 0.406 nan 8.280 nan 0.000 0.495 485 R N 0.932 121.535 120.500 0.171 0.000 2.799 485 R HA 0.233 4.573 4.340 -0.000 0.000 0.270 485 R C -0.572 175.777 176.300 0.081 0.000 1.010 485 R CA -0.767 55.397 56.100 0.107 0.000 0.916 485 R CB 1.574 31.915 30.300 0.069 0.000 1.228 485 R HN 0.622 nan 8.270 nan 0.000 0.469 486 D N 0.026 120.456 120.400 0.050 0.000 2.301 486 D HA 0.034 4.674 4.640 -0.000 0.000 0.206 486 D C 0.362 176.670 176.300 0.014 0.000 0.979 486 D CA 1.029 55.050 54.000 0.034 0.000 0.874 486 D CB 0.566 41.383 40.800 0.027 0.000 0.968 486 D HN 0.513 nan 8.370 nan 0.000 0.510 487 S N -1.140 114.559 115.700 -0.001 0.000 2.656 487 S HA 0.688 5.158 4.470 -0.000 0.000 0.273 487 S C -1.183 173.386 174.600 -0.052 0.000 1.168 487 S CA -0.979 57.208 58.200 -0.021 0.000 0.817 487 S CB 1.687 64.876 63.200 -0.019 0.000 1.146 487 S HN -0.032 nan 8.310 nan 0.000 0.475 488 L N 1.280 122.462 121.223 -0.067 0.000 2.388 488 L HA 0.653 4.993 4.340 -0.000 0.000 0.264 488 L C -2.416 174.399 176.870 -0.093 0.000 0.998 488 L CA -2.198 52.575 54.840 -0.112 0.000 0.817 488 L CB 2.158 44.144 42.059 -0.121 0.000 1.338 488 L HN 0.571 nan 8.230 nan 0.000 0.414 489 P HA 0.269 nan 4.420 nan 0.000 0.270 489 P C -1.269 175.996 177.300 -0.059 0.000 1.223 489 P CA -0.107 62.948 63.100 -0.075 0.000 0.785 489 P CB 0.921 32.569 31.700 -0.087 0.000 0.923 490 L N 0.809 122.014 121.223 -0.030 0.000 2.401 490 L HA 0.407 4.747 4.340 -0.000 0.000 0.266 490 L C 0.851 177.726 176.870 0.008 0.000 0.991 490 L CA -0.773 54.059 54.840 -0.013 0.000 0.818 490 L CB 2.253 44.309 42.059 -0.006 0.000 1.321 490 L HN 0.403 nan 8.230 nan 0.000 0.413 491 T N -1.885 112.684 114.554 0.025 0.000 2.847 491 T HA 0.309 4.659 4.350 -0.000 0.000 0.279 491 T C -2.023 172.708 174.700 0.051 0.000 0.984 491 T CA -1.681 60.447 62.100 0.047 0.000 0.988 491 T CB 1.102 70.013 68.868 0.071 0.000 1.040 491 T HN 0.325 nan 8.240 nan 0.000 0.528 492 P HA -0.110 nan 4.420 nan 0.000 0.218 492 P C 1.241 178.583 177.300 0.070 0.000 1.148 492 P CA 1.157 64.299 63.100 0.070 0.000 0.822 492 P CB -0.379 31.372 31.700 0.085 0.000 0.784 493 N N -1.494 117.248 118.700 0.069 0.000 2.520 493 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 493 N C 1.288 176.825 175.510 0.046 0.000 1.068 493 N CA 0.863 53.948 53.050 0.058 0.000 0.911 493 N CB -0.537 37.990 38.487 0.066 0.000 0.961 493 N HN 0.146 nan 8.380 nan 0.000 0.446 494 G N 0.245 109.071 108.800 0.044 0.000 2.194 494 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 494 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 494 G C -0.083 174.830 174.900 0.022 0.000 0.987 494 G CA -0.117 45.001 45.100 0.030 0.000 0.635 494 G HN 0.341 nan 8.290 nan 0.000 0.520 495 K N 0.071 120.490 120.400 0.031 0.000 2.090 495 K HA 0.580 4.900 4.320 -0.000 0.000 0.250 495 K C 0.880 177.480 176.600 0.000 0.000 1.004 495 K CA -0.800 55.501 56.287 0.023 0.000 0.919 495 K CB 1.167 33.699 32.500 0.053 0.000 1.045 495 K HN 0.228 nan 8.250 nan 0.000 0.471 496 I N 1.599 122.152 120.570 -0.029 0.000 2.845 496 I HA -0.167 4.003 4.170 -0.000 0.000 0.296 496 I C 0.741 176.808 176.117 -0.082 0.000 1.216 496 I CA 0.467 61.727 61.300 -0.068 0.000 1.438 496 I CB 0.054 37.996 38.000 -0.096 0.000 1.342 496 I HN 0.463 nan 8.210 nan 0.000 0.577 497 D N 7.483 127.834 120.400 -0.082 0.000 2.558 497 D HA 0.156 4.796 4.640 -0.000 0.000 0.221 497 D C 1.187 177.414 176.300 -0.123 0.000 1.143 497 D CA -0.001 53.962 54.000 -0.061 0.000 1.010 497 D CB 0.276 41.057 40.800 -0.032 0.000 1.068 497 D HN 0.383 nan 8.370 nan 0.000 0.511 498 I N 1.537 121.966 120.570 -0.234 0.000 2.208 498 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 498 I C 2.356 178.387 176.117 -0.144 0.000 1.097 498 I CA 0.905 61.988 61.300 -0.362 0.000 1.363 498 I CB -0.171 37.214 38.000 -1.026 0.000 1.051 498 I HN 0.338 nan 8.210 nan 0.000 0.413 499 K N 0.914 121.329 120.400 0.024 0.000 2.009 499 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 499 K C 2.121 178.767 176.600 0.077 0.000 1.049 499 K CA 2.167 58.549 56.287 0.158 0.000 0.929 499 K CB -0.141 32.501 32.500 0.237 0.000 0.714 499 K HN 0.175 nan 8.250 nan 0.000 0.440 500 T N 1.781 116.353 114.554 0.030 0.000 2.759 500 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 500 T C 1.736 176.413 174.700 -0.037 0.000 1.042 500 T CA 1.481 63.579 62.100 -0.003 0.000 1.140 500 T CB -0.131 68.721 68.868 -0.026 0.000 0.864 500 T HN 0.178 nan 8.240 nan 0.000 0.455 501 L N 0.097 121.265 121.223 -0.092 0.000 2.093 501 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 501 L C 2.369 179.275 176.870 0.060 0.000 1.085 501 L CA 1.075 55.836 54.840 -0.132 0.000 0.755 501 L CB -0.543 41.360 42.059 -0.259 0.000 0.904 501 L HN 0.279 nan 8.230 nan 0.000 0.435 502 I N 0.028 120.639 120.570 0.067 0.000 2.226 502 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 502 I C 1.940 178.130 176.117 0.122 0.000 1.100 502 I CA 1.687 63.055 61.300 0.114 0.000 1.374 502 I CB -0.457 37.637 38.000 0.157 0.000 1.057 502 I HN 0.350 nan 8.210 nan 0.000 0.413 503 N N 0.342 119.102 118.700 0.100 0.000 2.244 503 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 503 N C 1.671 177.230 175.510 0.081 0.000 1.016 503 N CA 0.734 53.839 53.050 0.091 0.000 0.866 503 N CB -0.027 38.503 38.487 0.072 0.000 0.980 503 N HN 0.378 nan 8.380 nan 0.000 0.430 504 E N 0.300 120.546 120.200 0.077 0.000 2.153 504 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 504 E C 1.659 178.324 176.600 0.109 0.000 0.988 504 E CA 0.615 57.066 56.400 0.084 0.000 0.811 504 E CB 0.163 29.913 29.700 0.082 0.000 0.746 504 E HN 0.122 nan 8.360 nan 0.000 0.466 505 V N 0.598 120.587 119.914 0.124 0.000 3.174 505 V HA -0.020 4.100 4.120 -0.000 0.000 0.254 505 V C 0.208 176.332 176.094 0.049 0.000 1.120 505 V CA 0.724 63.072 62.300 0.080 0.000 1.114 505 V CB -0.049 31.808 31.823 0.058 0.000 0.756 505 V HN 0.148 nan 8.190 nan 0.000 0.467 506 N N 0.000 118.745 118.700 0.075 0.000 1.763 506 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 506 N CA 0.000 53.100 53.050 0.084 0.000 0.885 506 N CB 0.000 38.573 38.487 0.144 0.000 1.341 506 N HN 0.000 nan 8.380 nan 0.000 0.667