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 2v8h_1_D DATA FIRST_RESID 28 DATA SEQUENCE LSIASGRLNQ TILETGSQFG GVARWGQESH EFGMRRLAGT ALDGAMRDWF DATA SEQUENCE TNECESLGCK VKVDKIGNMF AVYPGKNGGK PTATGSHLDT QPEAGKYDGI DATA SEQUENCE LGVLAGLEVL RTFKDNNYVP NYDVCVVVWF NAEGARFARS CTGSSVWSHD DATA SEQUENCE LSLEEAYGLM SVGEDKPESV YDSLKNIGYI GDTPASYKEN EIDAHFELHI DATA SEQUENCE EQGPILEDEN KAIGIVTGVQ AYNWQKVTVH GVGAHAGTTP WRLRKDALLM DATA SEQUENCE SSKMIVAASE IAQRHNGLFT CGIIDAKPYS VNIIPGEVSF TLDFRHPSDD DATA SEQUENCE VLATMLKEAA AEFDRLIKIN DGGALSYESE TLQVSPAVNF HEVCIECVSR DATA SEQUENCE SAFAQFKKDQ VRQIWSGAGH DSCQTAPHVP TSMIFIPSKD GLSHNYYEYS DATA SEQUENCE SPEEIENGFK VLLQAIINYD NYRVIRGHQF P 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.873 176.870 0.006 0.000 1.165 28 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 28 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 29 S N 2.539 118.256 115.700 0.029 0.000 2.537 29 S HA 0.811 5.280 4.470 -0.002 0.000 0.275 29 S C -0.410 174.220 174.600 0.050 0.000 1.272 29 S CA -0.684 57.536 58.200 0.033 0.000 1.050 29 S CB 1.304 64.524 63.200 0.033 0.000 0.961 29 S HN 0.521 nan 8.310 nan 0.000 0.496 30 I N -0.085 120.522 120.570 0.061 0.000 2.562 30 I HA 0.833 5.002 4.170 -0.002 0.000 0.301 30 I C -0.030 176.115 176.117 0.047 0.000 1.003 30 I CA -1.484 59.872 61.300 0.093 0.000 1.127 30 I CB 1.637 39.754 38.000 0.194 0.000 1.304 30 I HN 0.711 nan 8.210 nan 0.000 0.446 31 A N 4.152 126.981 122.820 0.016 0.000 2.350 31 A HA 0.379 4.698 4.320 -0.002 0.000 0.293 31 A C 0.338 177.910 177.584 -0.020 0.000 1.231 31 A CA -0.217 51.817 52.037 -0.006 0.000 0.883 31 A CB -0.065 18.924 19.000 -0.019 0.000 1.133 31 A HN 0.782 nan 8.150 nan 0.000 0.533 32 S N 2.275 117.974 115.700 -0.002 0.000 2.510 32 S HA 0.442 4.911 4.470 -0.002 0.000 0.279 32 S C 1.502 176.094 174.600 -0.013 0.000 1.284 32 S CA 0.963 59.163 58.200 -0.000 0.000 1.059 32 S CB -0.016 63.191 63.200 0.011 0.000 0.901 32 S HN 2.260 nan 8.310 nan 0.000 0.491 33 G N 4.640 113.425 108.800 -0.024 0.000 2.205 33 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.261 33 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.261 33 G C 0.948 175.824 174.900 -0.041 0.000 0.980 33 G CA 0.653 45.737 45.100 -0.025 0.000 0.632 33 G HN 0.713 nan 8.290 nan 0.000 0.533 34 R N -0.184 120.277 120.500 -0.066 0.000 2.075 34 R HA 0.134 4.473 4.340 -0.002 0.000 0.232 34 R C 2.559 178.805 176.300 -0.089 0.000 1.126 34 R CA 1.834 57.894 56.100 -0.066 0.000 0.963 34 R CB -0.298 29.959 30.300 -0.072 0.000 0.858 34 R HN 0.533 nan 8.270 nan 0.000 0.435 35 L N 1.589 122.710 121.223 -0.169 0.000 1.989 35 L HA -0.186 4.153 4.340 -0.002 0.000 0.211 35 L C 1.830 178.656 176.870 -0.074 0.000 1.071 35 L CA 2.240 56.977 54.840 -0.173 0.000 0.749 35 L CB -1.061 40.814 42.059 -0.307 0.000 0.890 35 L HN 0.237 nan 8.230 nan 0.000 0.431 36 N N -0.804 117.865 118.700 -0.053 0.000 2.061 36 N HA -0.306 4.433 4.740 -0.002 0.000 0.193 36 N C 2.002 177.516 175.510 0.006 0.000 1.030 36 N CA 1.966 55.013 53.050 -0.005 0.000 0.856 36 N CB -0.276 38.210 38.487 -0.002 0.000 1.023 36 N HN 0.596 nan 8.380 nan 0.000 0.424 37 Q N -0.850 118.949 119.800 -0.002 0.000 2.061 37 Q HA -0.149 4.190 4.340 -0.002 0.000 0.204 37 Q C 1.572 177.575 176.000 0.004 0.000 0.984 37 Q CA 2.233 58.041 55.803 0.008 0.000 0.846 37 Q CB -0.265 28.477 28.738 0.007 0.000 0.902 37 Q HN 0.413 nan 8.270 nan 0.000 0.421 38 T N 1.054 115.611 114.554 0.006 0.000 2.788 38 T HA -0.125 4.224 4.350 -0.002 0.000 0.268 38 T C 1.750 176.426 174.700 -0.039 0.000 1.044 38 T CA 1.359 63.471 62.100 0.020 0.000 1.139 38 T CB -0.191 68.729 68.868 0.087 0.000 0.867 38 T HN 0.284 nan 8.240 nan 0.000 0.454 39 I N 0.707 121.254 120.570 -0.038 0.000 2.179 39 I HA -0.143 4.026 4.170 -0.002 0.000 0.242 39 I C 2.242 178.307 176.117 -0.088 0.000 1.088 39 I CA 1.332 62.582 61.300 -0.083 0.000 1.357 39 I CB -0.379 37.574 38.000 -0.078 0.000 1.051 39 I HN 0.210 nan 8.210 nan 0.000 0.409 40 L N 0.011 121.218 121.223 -0.027 0.000 2.109 40 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 40 L C 2.439 179.350 176.870 0.069 0.000 1.086 40 L CA 1.237 56.117 54.840 0.067 0.000 0.760 40 L CB -0.567 41.559 42.059 0.111 0.000 0.910 40 L HN 0.265 nan 8.230 nan 0.000 0.437 41 E N -0.064 120.118 120.200 -0.030 0.000 2.072 41 E HA -0.166 4.183 4.350 -0.002 0.000 0.190 41 E C 2.188 178.671 176.600 -0.196 0.000 0.982 41 E CA 1.821 58.158 56.400 -0.104 0.000 0.803 41 E CB -0.081 29.570 29.700 -0.082 0.000 0.755 41 E HN 0.564 nan 8.360 nan 0.000 0.453 42 T N -1.387 113.029 114.554 -0.231 0.000 2.857 42 T HA -0.047 4.302 4.350 -0.002 0.000 0.266 42 T C 2.103 176.754 174.700 -0.082 0.000 1.048 42 T CA 0.975 62.909 62.100 -0.277 0.000 1.139 42 T CB -0.623 67.971 68.868 -0.457 0.000 0.874 42 T HN 0.184 nan 8.240 nan 0.000 0.455 43 G N 0.915 109.698 108.800 -0.030 0.000 2.446 43 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 43 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 43 G C 1.902 176.883 174.900 0.135 0.000 1.168 43 G CA 1.080 46.236 45.100 0.094 0.000 0.771 43 G HN 0.547 nan 8.290 nan 0.000 0.551 44 S N -0.189 115.505 115.700 -0.010 0.000 2.370 44 S HA -0.191 4.278 4.470 -0.002 0.000 0.226 44 S C 2.380 176.753 174.600 -0.379 0.000 1.033 44 S CA 2.079 60.005 58.200 -0.457 0.000 1.011 44 S CB -0.304 62.533 63.200 -0.604 0.000 0.852 44 S HN 0.599 nan 8.310 nan 0.000 0.457 45 Q N -0.972 118.575 119.800 -0.422 0.000 2.083 45 Q HA 0.028 4.367 4.340 -0.002 0.000 0.198 45 Q C -0.360 175.229 176.000 -0.686 0.000 0.969 45 Q CA 1.057 56.463 55.803 -0.661 0.000 0.838 45 Q CB 0.027 28.161 28.738 -1.006 0.000 0.900 45 Q HN 0.601 nan 8.270 nan 0.000 0.436 46 F N -0.232 119.641 119.950 -0.130 0.000 2.334 46 F HA 0.480 5.007 4.527 -0.001 0.000 0.343 46 F C 0.613 176.384 175.800 -0.047 0.000 1.136 46 F CA 0.008 57.958 58.000 -0.083 0.000 1.237 46 F CB 1.470 40.413 39.000 -0.095 0.000 1.525 46 F HN 0.232 nan 8.300 nan 0.000 0.528 47 G N 0.448 109.295 108.800 0.077 0.000 2.192 47 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.193 47 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.193 47 G C 0.518 175.458 174.900 0.067 0.000 0.999 47 G CA -0.547 44.599 45.100 0.077 0.000 0.659 47 G HN 0.947 nan 8.290 nan 0.000 0.503 48 G N 0.103 108.926 108.800 0.038 0.000 2.340 48 G HA2 0.632 4.591 3.960 -0.002 0.000 0.245 48 G HA3 0.632 4.591 3.960 -0.002 0.000 0.245 48 G C 0.330 175.225 174.900 -0.007 0.000 1.294 48 G CA 0.864 46.018 45.100 0.089 0.000 0.896 48 G HN 1.673 nan 8.290 nan 0.000 0.522 49 V N -0.894 119.036 119.914 0.027 0.000 3.181 49 V HA 0.847 4.965 4.120 -0.002 0.000 0.308 49 V C 0.740 176.715 176.094 -0.197 0.000 1.214 49 V CA -0.456 61.792 62.300 -0.086 0.000 1.053 49 V CB 1.086 32.875 31.823 -0.057 0.000 1.069 49 V HN 2.579 nan 8.190 nan 0.000 0.441 50 A N 0.290 122.990 122.820 -0.200 0.000 2.745 50 A HA -0.234 4.085 4.320 -0.002 0.000 0.296 50 A C 0.740 178.255 177.584 -0.115 0.000 1.500 50 A CA 1.365 53.266 52.037 -0.226 0.000 0.766 50 A CB -1.786 16.858 19.000 -0.594 0.000 1.030 50 A HN 1.658 nan 8.150 nan 0.000 0.489 51 R N -0.709 119.732 120.500 -0.098 0.000 2.538 51 R HA 0.169 4.508 4.340 -0.002 0.000 0.282 51 R C 0.925 177.209 176.300 -0.026 0.000 1.009 51 R CA 1.062 57.079 56.100 -0.137 0.000 1.063 51 R CB -0.008 30.181 30.300 -0.184 0.000 0.945 51 R HN 1.109 nan 8.270 nan 0.000 0.414 52 W N 3.468 124.705 121.300 -0.106 0.000 2.868 52 W HA 0.482 5.141 4.660 -0.002 0.000 0.320 52 W C -0.110 176.388 176.519 -0.036 0.000 1.076 52 W CA 0.177 57.490 57.345 -0.053 0.000 1.576 52 W CB 0.339 29.787 29.460 -0.020 0.000 1.030 52 W HN 0.605 nan 8.180 nan 0.000 0.558 53 G N 0.417 109.000 108.800 -0.361 0.000 2.708 53 G HA2 0.273 4.232 3.960 -0.002 0.000 0.289 53 G HA3 0.273 4.232 3.960 -0.002 0.000 0.289 53 G C -0.192 174.554 174.900 -0.256 0.000 1.416 53 G CA -0.487 44.473 45.100 -0.233 0.000 0.829 53 G HN -0.099 nan 8.290 nan 0.000 0.480 54 Q N -0.318 119.386 119.800 -0.160 0.000 2.392 54 Q HA 0.124 4.463 4.340 -0.002 0.000 0.203 54 Q C 0.450 176.372 176.000 -0.131 0.000 0.917 54 Q CA 0.302 56.025 55.803 -0.132 0.000 0.939 54 Q CB 0.605 29.297 28.738 -0.076 0.000 1.063 54 Q HN 0.641 nan 8.270 nan 0.000 0.516 55 E N 0.418 120.523 120.200 -0.159 0.000 2.373 55 E HA 0.060 4.409 4.350 -0.002 0.000 0.267 55 E C 0.754 177.270 176.600 -0.140 0.000 1.032 55 E CA -0.175 56.162 56.400 -0.104 0.000 0.889 55 E CB 0.901 30.575 29.700 -0.043 0.000 0.984 55 E HN 0.017 nan 8.360 nan 0.000 0.425 56 S N 1.910 117.615 115.700 0.008 0.000 2.392 56 S HA -0.226 4.243 4.470 -0.002 0.000 0.232 56 S C 1.617 176.299 174.600 0.137 0.000 1.041 56 S CA 1.568 59.796 58.200 0.046 0.000 1.026 56 S CB -0.367 62.883 63.200 0.084 0.000 0.845 56 S HN 0.624 nan 8.310 nan 0.000 0.465 57 H N 0.719 119.810 119.070 0.035 0.000 2.539 57 H HA 0.257 4.812 4.556 -0.002 0.000 0.267 57 H C 0.122 175.276 175.328 -0.291 0.000 0.982 57 H CA 0.248 56.286 56.048 -0.016 0.000 1.146 57 H CB -0.364 29.467 29.762 0.115 0.000 1.382 57 H HN 0.411 nan 8.280 nan 0.000 0.577 58 E N 1.339 121.034 120.200 -0.842 0.000 2.261 58 E HA 0.222 4.571 4.350 -0.002 0.000 0.308 58 E C -0.921 174.731 176.600 -1.579 0.000 1.400 58 E CA -0.337 55.110 56.400 -1.588 0.000 1.542 58 E CB -0.370 28.461 29.700 -1.448 0.000 1.369 58 E HN 0.481 nan 8.360 nan 0.000 0.493 59 F N -2.620 116.573 119.950 -1.262 0.000 2.686 59 F HA 0.746 5.272 4.527 -0.002 0.000 0.311 59 F C 0.004 175.632 175.800 -0.286 0.000 1.128 59 F CA -1.266 56.311 58.000 -0.706 0.000 0.946 59 F CB 0.754 39.482 39.000 -0.453 0.000 1.336 59 F HN -0.089 nan 8.300 nan 0.000 0.457 60 G N 1.081 109.785 108.800 -0.160 0.000 2.887 60 G HA2 0.713 4.672 3.960 -0.002 0.000 0.277 60 G HA3 0.713 4.672 3.960 -0.002 0.000 0.277 60 G C -1.419 173.479 174.900 -0.002 0.000 1.346 60 G CA -1.130 43.899 45.100 -0.119 0.000 1.058 60 G HN 0.550 nan 8.290 nan 0.000 0.535 61 M N 0.019 119.709 119.600 0.152 0.000 2.530 61 M HA 0.534 5.013 4.480 -0.002 0.000 0.307 61 M C -0.638 175.779 176.300 0.195 0.000 1.161 61 M CA -0.727 54.657 55.300 0.139 0.000 0.903 61 M CB 2.199 34.840 32.600 0.069 0.000 1.711 61 M HN 0.632 nan 8.290 nan 0.000 0.451 62 R N 1.809 122.389 120.500 0.134 0.000 2.713 62 R HA 0.460 4.799 4.340 -0.002 0.000 0.282 62 R C -1.318 175.029 176.300 0.078 0.000 1.472 62 R CA -0.271 55.894 56.100 0.108 0.000 1.060 62 R CB 1.254 31.624 30.300 0.116 0.000 1.237 62 R HN 0.846 nan 8.270 nan 0.000 0.484 63 R N 6.042 126.581 120.500 0.066 0.000 2.607 63 R HA 0.301 4.640 4.340 -0.002 0.000 0.278 63 R C -1.050 175.281 176.300 0.052 0.000 1.637 63 R CA -0.409 55.728 56.100 0.063 0.000 1.325 63 R CB 0.607 30.946 30.300 0.065 0.000 1.211 63 R HN 0.459 nan 8.270 nan 0.000 0.565 64 L N 2.374 123.625 121.223 0.046 0.000 2.436 64 L HA 0.449 4.788 4.340 -0.002 0.000 0.265 64 L C 0.789 177.703 176.870 0.072 0.000 1.168 64 L CA -0.588 54.272 54.840 0.034 0.000 0.815 64 L CB 1.172 43.232 42.059 0.002 0.000 1.109 64 L HN 0.575 nan 8.230 nan 0.000 0.462 65 A N 1.739 124.604 122.820 0.075 0.000 2.546 65 A HA 0.381 4.700 4.320 -0.002 0.000 0.243 65 A C 1.238 179.030 177.584 0.347 0.000 1.063 65 A CA 0.562 52.679 52.037 0.134 0.000 0.757 65 A CB -0.370 18.588 19.000 -0.071 0.000 0.991 65 A HN 1.143 nan 8.150 nan 0.000 0.503 66 G N 1.858 110.909 108.800 0.417 0.000 2.184 66 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.264 66 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.264 66 G C 0.601 175.658 174.900 0.261 0.000 0.975 66 G CA 1.377 46.731 45.100 0.423 0.000 0.642 66 G HN 2.047 nan 8.290 nan 0.000 0.536 67 T N -2.636 112.032 114.554 0.191 0.000 2.788 67 T HA 0.735 5.084 4.350 -0.002 0.000 0.280 67 T C 1.831 176.601 174.700 0.117 0.000 0.984 67 T CA 0.488 62.668 62.100 0.134 0.000 0.972 67 T CB 1.491 70.418 68.868 0.098 0.000 1.039 67 T HN 1.347 nan 8.240 nan 0.000 0.530 68 A N 0.344 123.226 122.820 0.103 0.000 1.908 68 A HA 0.002 4.321 4.320 -0.002 0.000 0.218 68 A C 2.366 180.013 177.584 0.105 0.000 1.181 68 A CA 1.549 53.647 52.037 0.103 0.000 0.627 68 A CB -1.212 17.842 19.000 0.091 0.000 0.818 68 A HN 0.819 nan 8.150 nan 0.000 0.445 69 L N -0.738 120.547 121.223 0.103 0.000 2.141 69 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 69 L C 2.393 179.297 176.870 0.058 0.000 1.094 69 L CA 1.351 56.262 54.840 0.118 0.000 0.763 69 L CB -0.490 41.643 42.059 0.123 0.000 0.908 69 L HN 0.411 nan 8.230 nan 0.000 0.437 70 D N 0.347 120.774 120.400 0.046 0.000 2.084 70 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 70 D C 2.133 178.391 176.300 -0.069 0.000 0.990 70 D CA 1.611 55.609 54.000 -0.002 0.000 0.826 70 D CB -0.183 40.650 40.800 0.056 0.000 0.971 70 D HN 0.189 nan 8.370 nan 0.000 0.453 71 G N 0.280 109.080 108.800 0.000 0.000 2.440 71 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 71 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 71 G C 1.760 176.683 174.900 0.037 0.000 1.154 71 G CA 1.653 46.780 45.100 0.044 0.000 0.767 71 G HN 0.476 nan 8.290 nan 0.000 0.552 72 A N 0.111 122.937 122.820 0.011 0.000 1.902 72 A HA 0.024 4.343 4.320 -0.002 0.000 0.217 72 A C 2.321 179.608 177.584 -0.494 0.000 1.181 72 A CA 2.284 54.301 52.037 -0.033 0.000 0.623 72 A CB -0.368 18.745 19.000 0.188 0.000 0.818 72 A HN 0.406 nan 8.150 nan 0.000 0.443 73 M N 0.044 119.208 119.600 -0.727 0.000 2.086 73 M HA -0.091 4.388 4.480 -0.002 0.000 0.261 73 M C 2.006 178.157 176.300 -0.248 0.000 1.067 73 M CA 1.649 56.415 55.300 -0.890 0.000 1.116 73 M CB -0.554 31.738 32.600 -0.513 0.000 1.348 73 M HN 0.381 nan 8.290 nan 0.000 0.407 74 R N 0.075 120.471 120.500 -0.174 0.000 2.105 74 R HA -0.161 4.178 4.340 -0.002 0.000 0.239 74 R C 1.749 178.152 176.300 0.171 0.000 1.135 74 R CA 1.632 57.687 56.100 -0.075 0.000 0.967 74 R CB -0.673 29.323 30.300 -0.507 0.000 0.861 74 R HN 0.460 nan 8.270 nan 0.000 0.442 75 D N -0.490 120.011 120.400 0.169 0.000 2.117 75 D HA -0.192 4.447 4.640 -0.002 0.000 0.198 75 D C 1.437 177.846 176.300 0.182 0.000 0.982 75 D CA 0.844 54.975 54.000 0.218 0.000 0.828 75 D CB -0.377 40.539 40.800 0.194 0.000 0.967 75 D HN 0.297 nan 8.370 nan 0.000 0.464 76 W N 0.901 122.181 121.300 -0.033 0.000 2.335 76 W HA -0.264 4.395 4.660 -0.002 0.000 0.311 76 W C 2.138 178.699 176.519 0.070 0.000 1.213 76 W CA 1.365 58.724 57.345 0.024 0.000 1.274 76 W CB -0.661 28.781 29.460 -0.029 0.000 1.148 76 W HN -0.044 nan 8.180 nan 0.000 0.498 77 F N 1.248 121.282 119.950 0.140 0.000 2.134 77 F HA -0.200 4.326 4.527 -0.002 0.000 0.299 77 F C 2.352 178.069 175.800 -0.138 0.000 1.097 77 F CA 2.582 60.560 58.000 -0.036 0.000 1.264 77 F CB -0.929 38.144 39.000 0.120 0.000 1.001 77 F HN -0.254 nan 8.300 nan 0.000 0.479 78 T N 0.842 115.381 114.554 -0.025 0.000 2.684 78 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 78 T C 1.644 176.217 174.700 -0.211 0.000 1.036 78 T CA 1.739 63.781 62.100 -0.097 0.000 1.148 78 T CB -0.401 68.524 68.868 0.095 0.000 0.863 78 T HN 0.247 nan 8.240 nan 0.000 0.436 79 N N 0.885 119.461 118.700 -0.206 0.000 2.120 79 N HA -0.065 4.674 4.740 -0.002 0.000 0.188 79 N C 1.971 177.281 175.510 -0.334 0.000 1.024 79 N CA 0.832 53.746 53.050 -0.226 0.000 0.852 79 N CB -0.277 38.096 38.487 -0.191 0.000 1.003 79 N HN 0.382 nan 8.380 nan 0.000 0.424 80 E N 0.372 120.243 120.200 -0.548 0.000 2.051 80 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 80 E C 2.203 178.563 176.600 -0.399 0.000 0.991 80 E CA 0.685 56.748 56.400 -0.561 0.000 0.799 80 E CB -0.562 28.628 29.700 -0.849 0.000 0.748 80 E HN 0.345 nan 8.360 nan 0.000 0.449 81 C N 1.045 120.053 119.300 -0.487 0.000 2.429 81 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 81 C C 2.535 177.419 174.990 -0.176 0.000 1.262 81 C CA 0.467 59.273 59.018 -0.354 0.000 1.733 81 C CB -0.814 26.617 27.740 -0.514 0.000 2.010 81 C HN 0.488 nan 8.230 nan 0.000 0.483 82 E N 1.289 121.384 120.200 -0.174 0.000 2.153 82 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 82 E C 2.245 178.797 176.600 -0.079 0.000 0.988 82 E CA 1.586 57.926 56.400 -0.099 0.000 0.811 82 E CB -0.188 29.460 29.700 -0.087 0.000 0.746 82 E HN 0.806 nan 8.360 nan 0.000 0.466 83 S N 0.643 116.281 115.700 -0.103 0.000 2.447 83 S HA -0.065 4.404 4.470 -0.002 0.000 0.233 83 S C 1.879 176.459 174.600 -0.033 0.000 1.006 83 S CA 0.597 58.753 58.200 -0.073 0.000 0.957 83 S CB -0.232 62.910 63.200 -0.097 0.000 0.773 83 S HN 0.186 nan 8.310 nan 0.000 0.507 84 L N 0.617 121.831 121.223 -0.015 0.000 2.558 84 L HA 0.342 4.681 4.340 -0.002 0.000 0.225 84 L C 1.798 178.726 176.870 0.096 0.000 1.128 84 L CA 0.415 55.306 54.840 0.084 0.000 0.868 84 L CB -0.462 41.681 42.059 0.140 0.000 1.006 84 L HN 0.606 nan 8.230 nan 0.000 0.454 85 G N -0.809 107.996 108.800 0.009 0.000 2.138 85 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.193 85 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.193 85 G C 0.140 175.000 174.900 -0.067 0.000 0.998 85 G CA -0.309 44.760 45.100 -0.053 0.000 0.668 85 G HN 0.251 nan 8.290 nan 0.000 0.516 86 C N 0.371 119.669 119.300 -0.004 0.000 2.604 86 C HA 0.644 5.103 4.460 -0.002 0.000 0.396 86 C C 0.864 175.854 174.990 0.000 0.000 1.282 86 C CA -0.282 58.749 59.018 0.021 0.000 2.292 86 C CB 1.212 28.981 27.740 0.048 0.000 2.633 86 C HN 0.645 nan 8.230 nan 0.000 0.620 87 K N 1.651 122.065 120.400 0.023 0.000 2.234 87 K HA 0.499 4.818 4.320 -0.002 0.000 0.277 87 K C -1.163 175.475 176.600 0.063 0.000 1.038 87 K CA -0.079 56.227 56.287 0.031 0.000 0.888 87 K CB 0.515 33.035 32.500 0.033 0.000 1.091 87 K HN 0.463 nan 8.250 nan 0.000 0.467 88 V N 6.124 126.073 119.914 0.057 0.000 2.318 88 V HA 0.286 4.405 4.120 -0.002 0.000 0.271 88 V C -0.157 176.015 176.094 0.129 0.000 1.030 88 V CA -0.729 61.630 62.300 0.098 0.000 0.844 88 V CB 0.670 32.534 31.823 0.069 0.000 1.015 88 V HN 0.705 nan 8.190 nan 0.000 0.460 89 K N 3.594 124.104 120.400 0.184 0.000 2.143 89 K HA 0.702 5.021 4.320 -0.002 0.000 0.272 89 K C -0.942 175.821 176.600 0.273 0.000 1.001 89 K CA -0.575 55.828 56.287 0.194 0.000 0.915 89 K CB 2.200 34.804 32.500 0.173 0.000 1.047 89 K HN 0.425 nan 8.250 nan 0.000 0.458 90 V N 3.041 123.088 119.914 0.222 0.000 2.487 90 V HA 0.094 4.213 4.120 -0.002 0.000 0.298 90 V C -0.252 175.976 176.094 0.224 0.000 1.028 90 V CA -1.017 61.433 62.300 0.251 0.000 0.860 90 V CB 1.604 33.558 31.823 0.218 0.000 0.991 90 V HN 0.881 nan 8.190 nan 0.000 0.427 91 D N 3.514 124.082 120.400 0.280 0.000 2.506 91 D HA 0.274 4.913 4.640 -0.002 0.000 0.272 91 D C 0.770 177.185 176.300 0.191 0.000 1.214 91 D CA -0.732 53.412 54.000 0.239 0.000 1.067 91 D CB 0.981 41.972 40.800 0.317 0.000 1.117 91 D HN 0.316 nan 8.370 nan 0.000 0.578 92 K N -0.995 119.512 120.400 0.178 0.000 2.280 92 K HA -0.012 4.307 4.320 -0.002 0.000 0.202 92 K C 1.168 177.886 176.600 0.196 0.000 1.047 92 K CA 0.627 57.028 56.287 0.191 0.000 0.942 92 K CB -0.182 32.429 32.500 0.186 0.000 0.739 92 K HN 0.288 nan 8.250 nan 0.000 0.457 93 I N -0.278 120.370 120.570 0.129 0.000 3.904 93 I HA 0.157 4.326 4.170 -0.002 0.000 0.333 93 I C 0.633 176.708 176.117 -0.070 0.000 1.361 93 I CA 0.303 61.627 61.300 0.040 0.000 1.116 93 I CB 0.359 38.406 38.000 0.078 0.000 1.028 93 I HN 0.306 nan 8.210 nan 0.000 0.398 94 G N 0.768 109.586 108.800 0.030 0.000 2.159 94 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.256 94 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.256 94 G C 0.137 175.116 174.900 0.133 0.000 0.977 94 G CA 0.055 45.176 45.100 0.035 0.000 0.652 94 G HN 0.405 nan 8.290 nan 0.000 0.531 95 N N 0.458 119.270 118.700 0.186 0.000 2.492 95 N HA 0.461 5.200 4.740 -0.002 0.000 0.262 95 N C 0.541 176.023 175.510 -0.048 0.000 1.202 95 N CA 0.604 53.675 53.050 0.034 0.000 0.926 95 N CB 0.480 39.010 38.487 0.071 0.000 1.078 95 N HN 0.411 nan 8.380 nan 0.000 0.454 96 M N 1.919 121.328 119.600 -0.318 0.000 2.294 96 M HA 0.418 4.897 4.480 -0.002 0.000 0.335 96 M C -1.041 174.991 176.300 -0.446 0.000 1.079 96 M CA -0.500 54.714 55.300 -0.143 0.000 0.982 96 M CB 1.195 33.800 32.600 0.008 0.000 1.651 96 M HN 0.269 nan 8.290 nan 0.000 0.437 97 F N 1.805 121.761 119.950 0.010 0.000 2.513 97 F HA 0.563 5.089 4.527 -0.001 0.000 0.358 97 F C 0.056 175.900 175.800 0.073 0.000 1.118 97 F CA -0.879 57.119 58.000 -0.003 0.000 1.037 97 F CB 1.328 40.316 39.000 -0.019 0.000 1.276 97 F HN 0.601 nan 8.300 nan 0.000 0.446 98 A N 3.653 126.604 122.820 0.218 0.000 2.391 98 A HA 0.659 4.978 4.320 -0.002 0.000 0.316 98 A C -0.587 177.106 177.584 0.181 0.000 1.381 98 A CA -0.508 51.622 52.037 0.156 0.000 0.998 98 A CB -0.006 19.028 19.000 0.056 0.000 1.147 98 A HN 0.477 nan 8.150 nan 0.000 0.545 99 V N 3.552 123.572 119.914 0.177 0.000 2.383 99 V HA 0.174 4.293 4.120 -0.002 0.000 0.275 99 V C -0.513 175.701 176.094 0.201 0.000 1.036 99 V CA -0.349 62.069 62.300 0.196 0.000 0.889 99 V CB 0.596 32.515 31.823 0.161 0.000 0.985 99 V HN 0.748 nan 8.190 nan 0.000 0.459 100 Y N 8.447 128.818 120.300 0.119 0.000 2.326 100 Y HA 0.500 5.049 4.550 -0.002 0.000 0.337 100 Y C -2.113 173.855 175.900 0.113 0.000 1.023 100 Y CA -2.630 55.541 58.100 0.119 0.000 1.143 100 Y CB 1.904 40.471 38.460 0.178 0.000 1.183 100 Y HN 0.458 nan 8.280 nan 0.000 0.485 101 P HA 0.196 nan 4.420 nan 0.000 0.276 101 P C -0.262 177.019 177.300 -0.032 0.000 1.230 101 P CA 0.078 63.127 63.100 -0.085 0.000 0.776 101 P CB 1.324 32.926 31.700 -0.164 0.000 0.888 102 G N 2.289 111.103 108.800 0.024 0.000 2.601 102 G HA2 0.256 4.215 3.960 -0.002 0.000 0.317 102 G HA3 0.256 4.215 3.960 -0.002 0.000 0.317 102 G C 0.698 175.535 174.900 -0.106 0.000 1.246 102 G CA -0.711 44.376 45.100 -0.021 0.000 1.012 102 G HN 0.287 nan 8.290 nan 0.000 0.494 103 K N -0.291 119.999 120.400 -0.182 0.000 2.103 103 K HA -0.066 4.253 4.320 -0.002 0.000 0.207 103 K C 1.085 177.561 176.600 -0.206 0.000 1.048 103 K CA 1.294 57.461 56.287 -0.200 0.000 0.930 103 K CB 0.085 32.443 32.500 -0.237 0.000 0.716 103 K HN 0.325 nan 8.250 nan 0.000 0.444 104 N N -0.421 118.096 118.700 -0.305 0.000 2.187 104 N HA 0.076 4.815 4.740 -0.002 0.000 0.212 104 N C 0.712 176.190 175.510 -0.053 0.000 1.152 104 N CA 0.699 53.595 53.050 -0.258 0.000 0.872 104 N CB 1.508 39.684 38.487 -0.520 0.000 1.025 104 N HN 0.286 nan 8.380 nan 0.000 0.514 105 G N 1.372 110.170 108.800 -0.002 0.000 2.561 105 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.289 105 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.289 105 G C 0.354 175.385 174.900 0.218 0.000 1.169 105 G CA 0.305 45.461 45.100 0.092 0.000 0.980 105 G HN 0.857 nan 8.290 nan 0.000 0.550 106 G N -1.138 107.774 108.800 0.186 0.000 2.855 106 G HA2 0.098 4.057 3.960 -0.002 0.000 0.352 106 G HA3 0.098 4.057 3.960 -0.002 0.000 0.352 106 G C -0.059 174.936 174.900 0.158 0.000 1.415 106 G CA 0.639 45.850 45.100 0.185 0.000 0.871 106 G HN 1.389 nan 8.290 nan 0.000 0.543 107 K N 1.915 122.393 120.400 0.129 0.000 2.447 107 K HA 0.242 4.561 4.320 -0.002 0.000 0.281 107 K C -1.843 174.871 176.600 0.190 0.000 1.031 107 K CA -0.464 55.911 56.287 0.146 0.000 1.019 107 K CB 0.623 33.205 32.500 0.138 0.000 0.918 107 K HN 0.383 nan 8.250 nan 0.000 0.476 108 P HA -0.002 nan 4.420 nan 0.000 0.275 108 P C -0.652 176.819 177.300 0.285 0.000 1.228 108 P CA -0.301 62.950 63.100 0.253 0.000 0.786 108 P CB 0.605 32.452 31.700 0.245 0.000 0.927 109 T N 1.997 116.747 114.554 0.328 0.000 2.769 109 T HA 0.375 4.724 4.350 -0.002 0.000 0.293 109 T C 0.501 175.381 174.700 0.300 0.000 0.931 109 T CA 0.147 62.463 62.100 0.360 0.000 1.139 109 T CB -0.016 69.134 68.868 0.470 0.000 0.881 109 T HN 0.456 nan 8.240 nan 0.000 0.532 110 A N 3.449 126.430 122.820 0.269 0.000 2.303 110 A HA 0.724 5.043 4.320 -0.002 0.000 0.317 110 A C 0.421 178.075 177.584 0.116 0.000 1.149 110 A CA -0.623 51.551 52.037 0.229 0.000 0.822 110 A CB 1.094 20.286 19.000 0.320 0.000 1.131 110 A HN 0.689 nan 8.150 nan 0.000 0.493 111 T N 0.175 114.760 114.554 0.052 0.000 2.893 111 T HA 0.738 5.087 4.350 -0.002 0.000 0.293 111 T C -0.251 174.425 174.700 -0.040 0.000 1.027 111 T CA 0.277 62.332 62.100 -0.074 0.000 0.988 111 T CB 1.368 70.233 68.868 -0.005 0.000 1.043 111 T HN 1.880 nan 8.240 nan 0.000 0.461 112 G N 1.395 110.170 108.800 -0.042 0.000 2.547 112 G HA2 0.609 4.568 3.960 -0.002 0.000 0.291 112 G HA3 0.609 4.568 3.960 -0.002 0.000 0.291 112 G C -1.038 174.052 174.900 0.318 0.000 1.471 112 G CA 0.137 45.326 45.100 0.149 0.000 0.798 112 G HN 0.910 nan 8.290 nan 0.000 0.504 113 S N -1.569 114.306 115.700 0.292 0.000 3.725 113 S HA 0.703 5.172 4.470 -0.002 0.000 0.307 113 S C -1.471 173.342 174.600 0.356 0.000 1.149 113 S CA 0.162 58.587 58.200 0.374 0.000 1.207 113 S CB 0.303 63.610 63.200 0.178 0.000 1.611 113 S HN 1.542 nan 8.310 nan 0.000 0.592 114 H N -0.406 118.759 119.070 0.159 0.000 2.928 114 H HA 0.701 5.256 4.556 -0.002 0.000 0.371 114 H C -0.232 175.094 175.328 -0.004 0.000 1.186 114 H CA -0.908 55.190 56.048 0.083 0.000 1.134 114 H CB 0.818 30.657 29.762 0.129 0.000 1.824 114 H HN 0.353 nan 8.280 nan 0.000 0.554 115 L N 0.192 121.427 121.223 0.021 0.000 2.638 115 L HA 0.104 4.443 4.340 -0.002 0.000 0.232 115 L C 0.240 177.129 176.870 0.032 0.000 1.099 115 L CA -0.098 54.706 54.840 -0.060 0.000 0.883 115 L CB 0.113 42.084 42.059 -0.146 0.000 1.136 115 L HN 0.755 nan 8.230 nan 0.000 0.492 116 D N 0.555 121.037 120.400 0.137 0.000 2.313 116 D HA 0.170 4.809 4.640 -0.002 0.000 0.247 116 D C 0.096 176.508 176.300 0.187 0.000 1.094 116 D CA 0.033 54.104 54.000 0.118 0.000 0.925 116 D CB 1.773 42.602 40.800 0.047 0.000 1.188 116 D HN -0.036 nan 8.370 nan 0.000 0.430 117 T N -1.683 112.929 114.554 0.096 0.000 2.858 117 T HA 0.310 4.659 4.350 -0.002 0.000 0.285 117 T C 0.179 174.878 174.700 -0.001 0.000 1.052 117 T CA -0.944 61.204 62.100 0.079 0.000 1.009 117 T CB 1.758 70.663 68.868 0.062 0.000 1.241 117 T HN 0.345 nan 8.240 nan 0.000 0.542 118 Q N 0.817 120.576 119.800 -0.068 0.000 2.396 118 Q HA 0.264 4.603 4.340 -0.002 0.000 0.221 118 Q C -1.543 174.409 176.000 -0.080 0.000 1.025 118 Q CA -2.040 53.671 55.803 -0.154 0.000 0.946 118 Q CB 0.650 29.181 28.738 -0.345 0.000 1.224 118 Q HN 0.504 nan 8.270 nan 0.000 0.539 119 P HA -0.086 nan 4.420 nan 0.000 0.220 119 P C -0.482 176.801 177.300 -0.029 0.000 1.148 119 P CA 1.265 64.334 63.100 -0.051 0.000 0.803 119 P CB 0.505 32.162 31.700 -0.072 0.000 0.782 120 E N -0.348 119.789 120.200 -0.105 0.000 2.279 120 E HA 0.603 4.952 4.350 -0.002 0.000 0.252 120 E C -0.981 175.521 176.600 -0.164 0.000 0.894 120 E CA -0.593 55.676 56.400 -0.219 0.000 0.785 120 E CB 1.900 31.294 29.700 -0.509 0.000 1.237 120 E HN -0.009 nan 8.360 nan 0.000 0.418 121 A N 2.096 124.955 122.820 0.064 0.000 2.479 121 A HA 0.865 5.184 4.320 -0.002 0.000 0.296 121 A C 0.037 177.733 177.584 0.187 0.000 1.121 121 A CA -0.476 51.616 52.037 0.092 0.000 0.743 121 A CB 1.580 20.616 19.000 0.061 0.000 1.323 121 A HN 0.543 nan 8.150 nan 0.000 0.415 122 G N -0.621 108.272 108.800 0.155 0.000 2.580 122 G HA2 0.458 4.417 3.960 -0.002 0.000 0.278 122 G HA3 0.458 4.417 3.960 -0.002 0.000 0.278 122 G C 0.200 175.088 174.900 -0.020 0.000 1.212 122 G CA -0.499 44.682 45.100 0.135 0.000 0.939 122 G HN 0.727 nan 8.290 nan 0.000 0.513 123 K N -0.636 119.612 120.400 -0.253 0.000 2.459 123 K HA 0.099 4.418 4.320 -0.002 0.000 0.193 123 K C 0.804 177.038 176.600 -0.610 0.000 1.030 123 K CA 0.745 56.694 56.287 -0.564 0.000 1.026 123 K CB 0.198 32.117 32.500 -0.968 0.000 0.809 123 K HN 0.627 nan 8.250 nan 0.000 0.504 124 Y N -0.045 120.209 120.300 -0.077 0.000 2.581 124 Y HA 0.084 4.633 4.550 -0.002 0.000 0.271 124 Y C 0.605 176.391 175.900 -0.190 0.000 1.100 124 Y CA -0.940 57.082 58.100 -0.131 0.000 1.281 124 Y CB 0.192 38.571 38.460 -0.136 0.000 1.237 124 Y HN -0.072 nan 8.280 nan 0.000 0.514 125 D N 0.952 121.370 120.400 0.031 0.000 2.451 125 D HA 0.169 4.808 4.640 -0.002 0.000 0.254 125 D C 1.331 177.522 176.300 -0.182 0.000 1.204 125 D CA 1.920 55.919 54.000 -0.001 0.000 0.896 125 D CB 0.637 41.598 40.800 0.269 0.000 1.136 125 D HN 0.572 nan 8.370 nan 0.000 0.499 126 G N 4.131 112.648 108.800 -0.472 0.000 3.078 126 G HA2 -0.417 3.542 3.960 -0.002 0.000 0.227 126 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.227 126 G C 1.500 176.117 174.900 -0.471 0.000 1.306 126 G CA 0.466 45.042 45.100 -0.874 0.000 0.841 126 G HN 0.566 nan 8.290 nan 0.000 0.530 127 I N 0.995 121.367 120.570 -0.330 0.000 2.208 127 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 127 I C 2.639 178.675 176.117 -0.136 0.000 1.097 127 I CA 1.645 62.825 61.300 -0.199 0.000 1.363 127 I CB -0.363 37.537 38.000 -0.166 0.000 1.051 127 I HN 0.386 nan 8.210 nan 0.000 0.413 128 L N 1.216 122.361 121.223 -0.130 0.000 1.997 128 L HA -0.185 4.154 4.340 -0.002 0.000 0.216 128 L C 2.346 179.187 176.870 -0.048 0.000 1.074 128 L CA 2.470 57.270 54.840 -0.067 0.000 0.763 128 L CB -1.455 40.559 42.059 -0.074 0.000 0.890 128 L HN 0.247 nan 8.230 nan 0.000 0.434 129 G N -1.523 107.234 108.800 -0.071 0.000 2.408 129 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.217 129 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.217 129 G C 1.503 176.406 174.900 0.005 0.000 1.150 129 G CA 0.969 46.067 45.100 -0.003 0.000 0.776 129 G HN 0.365 nan 8.290 nan 0.000 0.542 130 V N 0.930 120.822 119.914 -0.038 0.000 2.283 130 V HA -0.056 4.063 4.120 -0.002 0.000 0.243 130 V C 2.847 178.970 176.094 0.048 0.000 1.039 130 V CA 1.308 63.578 62.300 -0.049 0.000 1.016 130 V CB -0.405 31.305 31.823 -0.188 0.000 0.650 130 V HN 0.322 nan 8.190 nan 0.000 0.449 131 L N 0.027 121.276 121.223 0.044 0.000 2.217 131 L HA -0.058 4.281 4.340 -0.002 0.000 0.211 131 L C 2.649 179.545 176.870 0.043 0.000 1.107 131 L CA 1.138 56.035 54.840 0.096 0.000 0.783 131 L CB -0.755 41.346 42.059 0.069 0.000 0.919 131 L HN 0.357 nan 8.230 nan 0.000 0.442 132 A N 0.609 123.451 122.820 0.037 0.000 1.898 132 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 132 A C 2.433 180.092 177.584 0.126 0.000 1.181 132 A CA 1.503 53.591 52.037 0.085 0.000 0.620 132 A CB -1.129 17.962 19.000 0.153 0.000 0.819 132 A HN 0.399 nan 8.150 nan 0.000 0.442 133 G N -0.063 108.788 108.800 0.085 0.000 2.491 133 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 133 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 133 G C 1.573 176.501 174.900 0.046 0.000 1.180 133 G CA 1.028 46.165 45.100 0.062 0.000 0.774 133 G HN 0.422 nan 8.290 nan 0.000 0.562 134 L N 0.108 121.392 121.223 0.101 0.000 2.043 134 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 134 L C 2.825 179.669 176.870 -0.043 0.000 1.075 134 L CA 2.350 57.225 54.840 0.059 0.000 0.752 134 L CB -0.218 41.934 42.059 0.155 0.000 0.891 134 L HN 0.335 nan 8.230 nan 0.000 0.432 135 E N -0.848 119.315 120.200 -0.062 0.000 2.158 135 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 135 E C 1.993 178.562 176.600 -0.052 0.000 0.982 135 E CA 0.807 57.099 56.400 -0.181 0.000 0.823 135 E CB 0.015 29.387 29.700 -0.547 0.000 0.766 135 E HN 0.313 nan 8.360 nan 0.000 0.468 136 V N 0.858 120.810 119.914 0.063 0.000 2.255 136 V HA -0.301 3.818 4.120 -0.002 0.000 0.247 136 V C 2.375 178.068 176.094 -0.668 0.000 1.051 136 V CA 1.890 64.038 62.300 -0.252 0.000 1.018 136 V CB -0.559 31.059 31.823 -0.343 0.000 0.641 136 V HN 0.344 nan 8.190 nan 0.000 0.445 137 L N -0.705 120.225 121.223 -0.489 0.000 2.042 137 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 137 L C 2.753 179.435 176.870 -0.314 0.000 1.076 137 L CA 1.767 56.292 54.840 -0.525 0.000 0.749 137 L CB -0.729 41.129 42.059 -0.335 0.000 0.893 137 L HN 0.248 nan 8.230 nan 0.000 0.432 138 R N -0.513 119.881 120.500 -0.176 0.000 2.096 138 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 138 R C 2.335 178.615 176.300 -0.033 0.000 1.127 138 R CA 1.849 57.904 56.100 -0.074 0.000 0.968 138 R CB -0.537 29.721 30.300 -0.071 0.000 0.861 138 R HN 0.352 nan 8.270 nan 0.000 0.440 139 T N 0.692 115.205 114.554 -0.067 0.000 2.777 139 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 139 T C 1.558 176.330 174.700 0.120 0.000 1.040 139 T CA 1.193 63.299 62.100 0.009 0.000 1.141 139 T CB -0.290 68.594 68.868 0.027 0.000 0.868 139 T HN 0.188 nan 8.240 nan 0.000 0.444 140 F N 1.367 121.297 119.950 -0.033 0.000 2.069 140 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 140 F C 2.719 178.589 175.800 0.116 0.000 1.113 140 F CA 1.017 59.037 58.000 0.034 0.000 1.214 140 F CB -0.159 38.776 39.000 -0.109 0.000 0.978 140 F HN 0.082 nan 8.300 nan 0.000 0.474 141 K N 0.540 121.113 120.400 0.287 0.000 2.026 141 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 141 K C 1.518 178.221 176.600 0.172 0.000 1.048 141 K CA 1.916 58.357 56.287 0.257 0.000 0.929 141 K CB -0.169 32.463 32.500 0.220 0.000 0.713 141 K HN 0.077 nan 8.250 nan 0.000 0.439 142 D N 0.551 121.029 120.400 0.130 0.000 2.178 142 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 142 D C 1.230 177.594 176.300 0.108 0.000 0.980 142 D CA 0.956 55.013 54.000 0.096 0.000 0.842 142 D CB -0.158 40.682 40.800 0.068 0.000 0.948 142 D HN 0.283 nan 8.370 nan 0.000 0.472 143 N N 0.677 119.466 118.700 0.148 0.000 2.336 143 N HA -0.029 4.710 4.740 -0.002 0.000 0.189 143 N C -0.341 175.271 175.510 0.169 0.000 1.113 143 N CA 0.017 53.159 53.050 0.152 0.000 0.858 143 N CB 0.337 38.925 38.487 0.169 0.000 0.970 143 N HN 0.038 nan 8.380 nan 0.000 0.471 144 N N 0.472 119.273 118.700 0.168 0.000 2.721 144 N HA -0.265 4.474 4.740 -0.002 0.000 0.249 144 N C -0.817 174.778 175.510 0.142 0.000 1.072 144 N CA 0.710 53.842 53.050 0.137 0.000 0.710 144 N CB -2.038 36.497 38.487 0.081 0.000 0.993 144 N HN 0.496 nan 8.380 nan 0.000 0.547 145 Y N 0.234 120.572 120.300 0.064 0.000 2.367 145 Y HA 0.425 4.974 4.550 -0.002 0.000 0.342 145 Y C -0.034 175.794 175.900 -0.120 0.000 0.979 145 Y CA -0.722 57.361 58.100 -0.028 0.000 1.161 145 Y CB 0.935 39.391 38.460 -0.007 0.000 1.155 145 Y HN -0.048 nan 8.280 nan 0.000 0.503 146 V N 9.304 128.962 119.914 -0.427 0.000 2.350 146 V HA 0.327 4.446 4.120 -0.002 0.000 0.276 146 V C -2.003 173.778 176.094 -0.522 0.000 1.028 146 V CA -1.987 60.126 62.300 -0.311 0.000 0.860 146 V CB 0.784 32.482 31.823 -0.208 0.000 0.990 146 V HN 0.713 nan 8.190 nan 0.000 0.453 147 P HA 0.149 nan 4.420 nan 0.000 0.269 147 P C 0.441 177.627 177.300 -0.190 0.000 1.215 147 P CA -0.183 62.764 63.100 -0.254 0.000 0.780 147 P CB 0.919 32.557 31.700 -0.103 0.000 0.898 148 N N 0.132 118.742 118.700 -0.150 0.000 2.188 148 N HA -0.109 4.630 4.740 -0.002 0.000 0.184 148 N C 0.232 175.423 175.510 -0.532 0.000 1.018 148 N CA 1.500 54.373 53.050 -0.294 0.000 0.858 148 N CB -0.200 38.171 38.487 -0.194 0.000 0.989 148 N HN 0.527 nan 8.380 nan 0.000 0.426 149 Y N 0.409 120.714 120.300 0.007 0.000 2.602 149 Y HA 0.253 4.802 4.550 -0.002 0.000 0.342 149 Y C -0.104 175.857 175.900 0.103 0.000 1.029 149 Y CA -1.334 56.794 58.100 0.047 0.000 1.080 149 Y CB 0.835 39.330 38.460 0.058 0.000 1.284 149 Y HN -0.218 nan 8.280 nan 0.000 0.485 150 D N 1.285 121.850 120.400 0.276 0.000 2.506 150 D HA 0.276 4.915 4.640 -0.002 0.000 0.234 150 D C -0.586 175.898 176.300 0.306 0.000 1.143 150 D CA 0.443 54.593 54.000 0.249 0.000 0.871 150 D CB 0.707 41.631 40.800 0.207 0.000 1.190 150 D HN 0.344 nan 8.370 nan 0.000 0.459 151 V N -0.501 119.618 119.914 0.343 0.000 2.680 151 V HA 0.726 4.845 4.120 -0.002 0.000 0.309 151 V C -0.064 176.216 176.094 0.309 0.000 1.052 151 V CA -1.063 61.445 62.300 0.346 0.000 0.908 151 V CB 1.294 33.365 31.823 0.414 0.000 1.001 151 V HN 0.807 nan 8.190 nan 0.000 0.431 152 C N 2.389 121.846 119.300 0.262 0.000 2.802 152 C HA 0.926 5.385 4.460 -0.002 0.000 0.307 152 C C -0.383 174.711 174.990 0.173 0.000 1.222 152 C CA -0.645 58.513 59.018 0.232 0.000 1.580 152 C CB 0.925 28.823 27.740 0.264 0.000 2.119 152 C HN 0.929 nan 8.230 nan 0.000 0.479 153 V N 3.189 123.194 119.914 0.152 0.000 2.398 153 V HA 0.579 4.698 4.120 -0.002 0.000 0.286 153 V C 0.004 176.106 176.094 0.013 0.000 1.026 153 V CA -0.231 62.139 62.300 0.118 0.000 0.868 153 V CB 1.302 33.254 31.823 0.215 0.000 0.982 153 V HN 0.852 nan 8.190 nan 0.000 0.443 154 V N 5.452 125.258 119.914 -0.181 0.000 2.483 154 V HA 0.477 4.596 4.120 -0.002 0.000 0.295 154 V C -0.160 175.573 176.094 -0.600 0.000 1.035 154 V CA -0.654 61.263 62.300 -0.639 0.000 0.896 154 V CB 1.977 33.153 31.823 -1.078 0.000 0.986 154 V HN 0.590 nan 8.190 nan 0.000 0.447 155 V N 3.840 123.344 119.914 -0.684 0.000 2.313 155 V HA 0.364 4.483 4.120 -0.002 0.000 0.278 155 V C -0.737 175.100 176.094 -0.429 0.000 1.017 155 V CA -0.653 61.361 62.300 -0.476 0.000 0.823 155 V CB 0.882 32.417 31.823 -0.479 0.000 1.010 155 V HN 0.889 nan 8.190 nan 0.000 0.443 156 W N 3.852 125.091 121.300 -0.102 0.000 2.315 156 W HA 0.507 5.166 4.660 -0.002 0.000 0.316 156 W C 0.087 176.643 176.519 0.062 0.000 1.211 156 W CA -0.700 56.625 57.345 -0.034 0.000 1.201 156 W CB 0.709 30.157 29.460 -0.021 0.000 1.184 156 W HN 0.542 nan 8.180 nan 0.000 0.544 157 F N 4.388 124.468 119.950 0.217 0.000 2.484 157 F HA 0.114 4.641 4.527 -0.001 0.000 0.360 157 F C 0.987 176.871 175.800 0.140 0.000 1.101 157 F CA -0.578 57.504 58.000 0.137 0.000 1.251 157 F CB 0.314 39.385 39.000 0.118 0.000 1.132 157 F HN 0.548 nan 8.300 nan 0.000 0.570 158 N N 3.660 121.867 118.700 -0.822 0.000 2.667 158 N HA -0.251 4.488 4.740 -0.002 0.000 0.263 158 N C 0.439 175.773 175.510 -0.293 0.000 1.038 158 N CA 0.714 53.346 53.050 -0.696 0.000 0.749 158 N CB -0.861 36.965 38.487 -1.101 0.000 0.892 158 N HN 0.843 nan 8.380 nan 0.000 0.546 159 A N 0.670 123.352 122.820 -0.230 0.000 1.969 159 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 159 A C 1.932 179.365 177.584 -0.252 0.000 1.169 159 A CA 1.376 53.252 52.037 -0.267 0.000 0.635 159 A CB -0.126 18.583 19.000 -0.485 0.000 0.810 159 A HN 0.554 nan 8.150 nan 0.000 0.445 160 E N -1.109 118.953 120.200 -0.229 0.000 2.107 160 E HA 0.016 4.365 4.350 -0.002 0.000 0.191 160 E C 1.444 178.096 176.600 0.086 0.000 0.982 160 E CA 0.911 57.260 56.400 -0.085 0.000 0.809 160 E CB -0.414 29.241 29.700 -0.075 0.000 0.756 160 E HN 0.802 nan 8.360 nan 0.000 0.459 161 G N 0.662 109.521 108.800 0.098 0.000 2.176 161 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.252 161 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.252 161 G C 0.900 175.930 174.900 0.216 0.000 1.024 161 G CA 0.877 46.141 45.100 0.275 0.000 0.755 161 G HN 0.489 nan 8.290 nan 0.000 0.507 162 A N -0.098 122.761 122.820 0.064 0.000 1.859 162 A HA 0.405 4.724 4.320 -0.002 0.000 0.212 162 A C 2.121 179.666 177.584 -0.064 0.000 1.238 162 A CA 1.840 53.858 52.037 -0.031 0.000 0.613 162 A CB -0.261 18.689 19.000 -0.084 0.000 0.904 162 A HN 0.554 nan 8.150 nan 0.000 0.457 163 R N -1.687 118.748 120.500 -0.109 0.000 2.119 163 R HA 0.046 4.385 4.340 -0.002 0.000 0.222 163 R C -0.812 175.149 176.300 -0.565 0.000 1.088 163 R CA 0.631 56.539 56.100 -0.320 0.000 0.984 163 R CB -0.088 29.993 30.300 -0.366 0.000 0.884 163 R HN 0.379 nan 8.270 nan 0.000 0.447 164 F N 0.018 120.002 119.950 0.057 0.000 2.449 164 F HA 0.460 4.986 4.527 -0.001 0.000 0.342 164 F C 0.159 176.035 175.800 0.126 0.000 1.127 164 F CA -1.234 56.823 58.000 0.095 0.000 0.975 164 F CB 1.877 40.952 39.000 0.124 0.000 1.146 164 F HN -0.087 nan 8.300 nan 0.000 0.444 165 A N 3.707 126.702 122.820 0.290 0.000 3.052 165 A HA 0.474 4.793 4.320 -0.002 0.000 0.266 165 A C 0.185 178.042 177.584 0.455 0.000 1.855 165 A CA 0.046 52.276 52.037 0.322 0.000 1.473 165 A CB -0.783 18.339 19.000 0.202 0.000 1.038 165 A HN 0.594 nan 8.150 nan 0.000 0.619 166 R N 0.660 121.409 120.500 0.414 0.000 2.659 166 R HA 0.266 4.605 4.340 -0.002 0.000 0.290 166 R C -0.386 175.953 176.300 0.066 0.000 1.253 166 R CA 0.220 56.441 56.100 0.201 0.000 1.010 166 R CB 0.276 30.664 30.300 0.146 0.000 1.236 166 R HN 0.442 nan 8.270 nan 0.000 0.413 167 S N 1.592 117.178 115.700 -0.191 0.000 2.593 167 S HA 0.239 4.708 4.470 -0.002 0.000 0.269 167 S C 0.351 174.876 174.600 -0.126 0.000 1.334 167 S CA 0.244 58.360 58.200 -0.141 0.000 1.015 167 S CB 0.685 63.746 63.200 -0.231 0.000 0.912 167 S HN 0.961 nan 8.310 nan 0.000 0.541 168 C N 1.492 120.729 119.300 -0.105 0.000 4.167 168 C HA -0.139 4.320 4.460 -0.002 0.000 0.302 168 C C 1.778 176.744 174.990 -0.039 0.000 1.384 168 C CA 0.563 59.523 59.018 -0.097 0.000 2.041 168 C CB -3.466 24.200 27.740 -0.123 0.000 1.303 168 C HN 1.056 nan 8.230 nan 0.000 0.718 169 T N 0.780 115.331 114.554 -0.005 0.000 2.643 169 T HA -0.077 4.272 4.350 -0.002 0.000 0.264 169 T C 2.061 176.877 174.700 0.194 0.000 1.045 169 T CA 2.165 64.317 62.100 0.085 0.000 1.155 169 T CB -0.249 68.683 68.868 0.107 0.000 0.863 169 T HN 0.881 nan 8.240 nan 0.000 0.420 170 G N 1.469 110.446 108.800 0.295 0.000 2.446 170 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 170 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 170 G C 1.946 177.094 174.900 0.414 0.000 1.168 170 G CA 1.532 46.896 45.100 0.440 0.000 0.771 170 G HN 0.632 nan 8.290 nan 0.000 0.551 171 S N 0.277 116.086 115.700 0.181 0.000 2.402 171 S HA -0.036 4.433 4.470 -0.002 0.000 0.229 171 S C 2.397 177.034 174.600 0.061 0.000 1.021 171 S CA 1.632 59.717 58.200 -0.191 0.000 0.974 171 S CB -0.292 62.329 63.200 -0.965 0.000 0.800 171 S HN 0.211 nan 8.310 nan 0.000 0.484 172 S N 1.379 117.119 115.700 0.065 0.000 2.383 172 S HA -0.003 4.466 4.470 -0.002 0.000 0.227 172 S C 1.933 176.641 174.600 0.181 0.000 1.026 172 S CA 1.151 59.405 58.200 0.090 0.000 0.981 172 S CB -0.532 62.686 63.200 0.030 0.000 0.818 172 S HN 0.444 nan 8.310 nan 0.000 0.472 173 V N 0.208 120.254 119.914 0.219 0.000 2.261 173 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 173 V C 1.859 178.172 176.094 0.365 0.000 1.047 173 V CA 1.785 64.221 62.300 0.226 0.000 1.015 173 V CB -0.743 31.189 31.823 0.182 0.000 0.642 173 V HN 0.706 nan 8.190 nan 0.000 0.446 174 W N 0.738 122.211 121.300 0.288 0.000 2.321 174 W HA -0.262 4.397 4.660 -0.001 0.000 0.306 174 W C 2.778 179.533 176.519 0.393 0.000 1.217 174 W CA 2.011 59.586 57.345 0.383 0.000 1.257 174 W CB -0.228 29.559 29.460 0.545 0.000 1.145 174 W HN 0.173 nan 8.180 nan 0.000 0.509 175 S N -1.348 114.627 115.700 0.457 0.000 2.561 175 S HA -0.082 4.387 4.470 -0.002 0.000 0.225 175 S C 0.455 175.239 174.600 0.306 0.000 0.977 175 S CA 1.032 59.393 58.200 0.268 0.000 0.926 175 S CB -0.698 62.669 63.200 0.278 0.000 0.769 175 S HN 0.555 nan 8.310 nan 0.000 0.533 176 H N -0.787 118.373 119.070 0.150 0.000 3.080 176 H HA -0.183 4.371 4.556 -0.002 0.000 0.254 176 H C 0.499 175.874 175.328 0.077 0.000 1.179 176 H CA 0.719 56.832 56.048 0.107 0.000 1.144 176 H CB -1.539 28.305 29.762 0.136 0.000 1.261 176 H HN 0.463 nan 8.280 nan 0.000 0.333 177 D N 0.507 121.012 120.400 0.174 0.000 2.289 177 D HA 0.075 4.714 4.640 -0.002 0.000 0.207 177 D C 0.407 176.733 176.300 0.043 0.000 0.966 177 D CA 0.503 54.546 54.000 0.073 0.000 0.868 177 D CB 0.441 41.257 40.800 0.025 0.000 0.943 177 D HN 0.209 nan 8.370 nan 0.000 0.514 178 L N 0.505 121.763 121.223 0.058 0.000 2.464 178 L HA 0.402 4.741 4.340 -0.002 0.000 0.266 178 L C -0.662 176.215 176.870 0.011 0.000 0.965 178 L CA -0.796 54.062 54.840 0.031 0.000 0.833 178 L CB 1.653 43.735 42.059 0.039 0.000 1.296 178 L HN -0.014 nan 8.230 nan 0.000 0.405 179 S N 3.685 119.375 115.700 -0.016 0.000 2.576 179 S HA 0.191 4.660 4.470 -0.002 0.000 0.276 179 S C 1.116 175.668 174.600 -0.080 0.000 1.339 179 S CA -0.231 57.935 58.200 -0.057 0.000 1.039 179 S CB 0.845 64.015 63.200 -0.051 0.000 0.902 179 S HN 0.816 nan 8.310 nan 0.000 0.516 180 L N 1.747 122.885 121.223 -0.141 0.000 2.042 180 L HA -0.032 4.307 4.340 -0.002 0.000 0.210 180 L C 2.258 178.933 176.870 -0.325 0.000 1.076 180 L CA 2.028 56.689 54.840 -0.298 0.000 0.749 180 L CB -1.114 40.746 42.059 -0.332 0.000 0.893 180 L HN 0.854 nan 8.230 nan 0.000 0.432 181 E N -0.244 119.885 120.200 -0.119 0.000 2.051 181 E HA -0.261 4.088 4.350 -0.002 0.000 0.192 181 E C 2.144 178.780 176.600 0.061 0.000 0.991 181 E CA 1.572 57.988 56.400 0.026 0.000 0.799 181 E CB -0.249 29.468 29.700 0.029 0.000 0.748 181 E HN 0.667 nan 8.360 nan 0.000 0.449 182 E N 0.174 120.389 120.200 0.025 0.000 2.077 182 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 182 E C 1.973 178.616 176.600 0.071 0.000 0.989 182 E CA 1.054 57.484 56.400 0.050 0.000 0.800 182 E CB -0.119 29.602 29.700 0.036 0.000 0.746 182 E HN 0.244 nan 8.360 nan 0.000 0.452 183 A N 0.403 123.246 122.820 0.037 0.000 1.877 183 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 183 A C 1.980 179.643 177.584 0.132 0.000 1.186 183 A CA 1.439 53.513 52.037 0.062 0.000 0.620 183 A CB -0.995 18.017 19.000 0.020 0.000 0.822 183 A HN 0.431 nan 8.150 nan 0.000 0.443 184 Y N 0.143 120.478 120.300 0.057 0.000 2.256 184 Y HA -0.114 4.434 4.550 -0.003 0.000 0.288 184 Y C 2.634 178.572 175.900 0.064 0.000 1.155 184 Y CA 0.605 58.749 58.100 0.073 0.000 1.203 184 Y CB -1.095 37.434 38.460 0.116 0.000 0.980 184 Y HN 0.326 nan 8.280 nan 0.000 0.530 185 G N -0.945 107.984 108.800 0.215 0.000 2.985 185 G HA2 0.089 4.048 3.960 -0.002 0.000 0.209 185 G HA3 0.089 4.048 3.960 -0.002 0.000 0.209 185 G C 0.530 175.522 174.900 0.153 0.000 1.165 185 G CA -0.306 44.886 45.100 0.154 0.000 0.776 185 G HN 0.133 nan 8.290 nan 0.000 0.541 186 L N 1.879 123.191 121.223 0.149 0.000 2.540 186 L HA 0.168 4.507 4.340 -0.002 0.000 0.276 186 L C 0.304 177.380 176.870 0.343 0.000 1.212 186 L CA 0.102 55.068 54.840 0.211 0.000 0.893 186 L CB 0.647 42.817 42.059 0.185 0.000 1.138 186 L HN 0.072 nan 8.230 nan 0.000 0.491 187 M N 2.156 121.984 119.600 0.381 0.000 2.472 187 M HA 0.277 4.756 4.480 -0.002 0.000 0.331 187 M C 0.211 176.716 176.300 0.342 0.000 1.170 187 M CA -0.597 54.933 55.300 0.383 0.000 1.009 187 M CB 1.696 34.419 32.600 0.206 0.000 1.672 187 M HN 0.609 nan 8.290 nan 0.000 0.453 188 S N 1.293 117.090 115.700 0.162 0.000 2.568 188 S HA 0.445 4.914 4.470 -0.002 0.000 0.282 188 S C -0.071 174.430 174.600 -0.164 0.000 1.338 188 S CA -0.830 57.175 58.200 -0.325 0.000 1.045 188 S CB 0.410 63.414 63.200 -0.327 0.000 0.873 188 S HN 0.486 nan 8.310 nan 0.000 0.516 189 V N 2.786 122.564 119.914 -0.227 0.000 2.398 189 V HA 0.667 4.786 4.120 -0.002 0.000 0.286 189 V C 1.200 177.226 176.094 -0.113 0.000 1.026 189 V CA 0.353 62.581 62.300 -0.121 0.000 0.868 189 V CB 0.267 32.027 31.823 -0.105 0.000 0.982 189 V HN 1.458 nan 8.190 nan 0.000 0.443 190 G N 4.107 112.861 108.800 -0.076 0.000 2.157 190 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.248 190 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.248 190 G C -0.051 174.814 174.900 -0.058 0.000 0.979 190 G CA 0.096 45.155 45.100 -0.068 0.000 0.650 190 G HN 0.650 nan 8.290 nan 0.000 0.529 191 E N -0.372 119.796 120.200 -0.054 0.000 2.202 191 E HA 0.413 4.762 4.350 -0.002 0.000 0.272 191 E C 0.359 176.945 176.600 -0.023 0.000 0.951 191 E CA -0.787 55.592 56.400 -0.036 0.000 0.813 191 E CB 1.319 30.999 29.700 -0.033 0.000 1.151 191 E HN 0.004 nan 8.360 nan 0.000 0.398 192 D N 1.492 121.881 120.400 -0.017 0.000 2.312 192 D HA -0.074 4.565 4.640 -0.002 0.000 0.211 192 D C -0.139 176.160 176.300 -0.002 0.000 0.964 192 D CA 0.990 54.981 54.000 -0.015 0.000 0.877 192 D CB 0.315 41.106 40.800 -0.015 0.000 0.924 192 D HN 0.124 nan 8.370 nan 0.000 0.515 193 K N 0.497 120.901 120.400 0.007 0.000 2.664 193 K HA 0.372 4.691 4.320 -0.002 0.000 0.234 193 K C -2.829 173.790 176.600 0.032 0.000 0.980 193 K CA -1.573 54.726 56.287 0.020 0.000 0.996 193 K CB 1.738 34.252 32.500 0.023 0.000 1.190 193 K HN -0.243 nan 8.250 nan 0.000 0.479 194 P HA 0.061 nan 4.420 nan 0.000 0.271 194 P C -1.217 176.139 177.300 0.093 0.000 1.216 194 P CA -0.118 63.017 63.100 0.058 0.000 0.776 194 P CB 0.747 32.486 31.700 0.064 0.000 0.881 195 E N 0.538 120.818 120.200 0.134 0.000 2.277 195 E HA 0.537 4.886 4.350 -0.002 0.000 0.266 195 E C -0.622 176.162 176.600 0.307 0.000 0.901 195 E CA -1.015 55.495 56.400 0.183 0.000 0.782 195 E CB 1.396 31.194 29.700 0.164 0.000 1.228 195 E HN 0.352 nan 8.360 nan 0.000 0.424 196 S N 1.248 117.101 115.700 0.256 0.000 2.614 196 S HA 0.074 4.543 4.470 -0.002 0.000 0.265 196 S C 1.243 175.969 174.600 0.210 0.000 1.303 196 S CA -0.526 57.830 58.200 0.260 0.000 1.000 196 S CB 1.268 64.573 63.200 0.174 0.000 0.935 196 S HN 0.462 nan 8.310 nan 0.000 0.551 197 V N 1.239 121.127 119.914 -0.044 0.000 2.282 197 V HA -0.190 3.929 4.120 -0.002 0.000 0.249 197 V C 2.014 178.079 176.094 -0.048 0.000 1.057 197 V CA 2.431 64.580 62.300 -0.251 0.000 1.032 197 V CB -1.425 30.245 31.823 -0.254 0.000 0.645 197 V HN 0.929 nan 8.190 nan 0.000 0.447 198 Y N 1.027 121.271 120.300 -0.092 0.000 2.128 198 Y HA -0.303 4.246 4.550 -0.002 0.000 0.284 198 Y C 2.503 178.315 175.900 -0.148 0.000 1.154 198 Y CA 2.337 60.274 58.100 -0.271 0.000 1.149 198 Y CB -0.309 37.863 38.460 -0.480 0.000 0.976 198 Y HN 0.314 nan 8.280 nan 0.000 0.505 199 D N -0.907 119.563 120.400 0.116 0.000 2.117 199 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 199 D C 2.226 178.548 176.300 0.037 0.000 0.987 199 D CA 1.646 55.704 54.000 0.095 0.000 0.829 199 D CB -0.161 40.721 40.800 0.136 0.000 0.961 199 D HN 0.364 nan 8.370 nan 0.000 0.460 200 S N -0.258 115.494 115.700 0.088 0.000 2.356 200 S HA -0.097 4.372 4.470 -0.002 0.000 0.223 200 S C 2.178 176.800 174.600 0.037 0.000 1.032 200 S CA 0.633 58.911 58.200 0.131 0.000 1.005 200 S CB -0.274 63.108 63.200 0.304 0.000 0.867 200 S HN 0.307 nan 8.310 nan 0.000 0.449 201 L N 0.974 122.142 121.223 -0.092 0.000 2.093 201 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 201 L C 2.681 179.449 176.870 -0.169 0.000 1.085 201 L CA 0.939 55.687 54.840 -0.153 0.000 0.755 201 L CB -0.351 41.518 42.059 -0.317 0.000 0.904 201 L HN 0.160 nan 8.230 nan 0.000 0.435 202 K N 0.303 120.525 120.400 -0.297 0.000 2.057 202 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 202 K C 1.864 178.413 176.600 -0.085 0.000 1.049 202 K CA 1.182 57.321 56.287 -0.248 0.000 0.931 202 K CB -0.329 32.009 32.500 -0.270 0.000 0.714 202 K HN 0.270 nan 8.250 nan 0.000 0.440 203 N N 1.254 119.936 118.700 -0.029 0.000 2.104 203 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 203 N C 1.820 177.356 175.510 0.043 0.000 1.024 203 N CA 1.626 54.689 53.050 0.022 0.000 0.853 203 N CB -0.220 38.299 38.487 0.053 0.000 1.008 203 N HN 0.459 nan 8.380 nan 0.000 0.424 204 I N -4.212 116.403 120.570 0.076 0.000 3.728 204 I HA 0.336 4.505 4.170 -0.002 0.000 0.307 204 I C 0.931 177.125 176.117 0.128 0.000 1.276 204 I CA 0.401 61.790 61.300 0.148 0.000 1.285 204 I CB -0.131 38.009 38.000 0.234 0.000 1.038 204 I HN 0.029 nan 8.210 nan 0.000 0.445 205 G N 1.334 110.135 108.800 0.003 0.000 2.171 205 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.238 205 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.238 205 G C -0.126 174.562 174.900 -0.353 0.000 1.039 205 G CA 0.132 45.134 45.100 -0.163 0.000 0.759 205 G HN 0.567 nan 8.290 nan 0.000 0.501 206 Y N -0.534 119.725 120.300 -0.068 0.000 2.720 206 Y HA 0.499 5.048 4.550 -0.001 0.000 0.277 206 Y C 1.291 177.131 175.900 -0.101 0.000 1.144 206 Y CA -0.713 57.351 58.100 -0.060 0.000 1.221 206 Y CB 0.499 38.939 38.460 -0.033 0.000 1.163 206 Y HN 0.302 nan 8.280 nan 0.000 0.537 207 I N 1.149 121.672 120.570 -0.078 0.000 2.294 207 I HA 0.254 4.423 4.170 -0.002 0.000 0.295 207 I C 1.088 177.201 176.117 -0.007 0.000 1.098 207 I CA 0.009 61.266 61.300 -0.071 0.000 1.277 207 I CB 0.243 38.113 38.000 -0.216 0.000 1.434 207 I HN 0.253 nan 8.210 nan 0.000 0.498 208 G N 3.652 112.487 108.800 0.059 0.000 2.557 208 G HA2 0.153 4.112 3.960 -0.002 0.000 0.292 208 G HA3 0.153 4.112 3.960 -0.002 0.000 0.292 208 G C 0.313 175.260 174.900 0.078 0.000 1.237 208 G CA -0.350 44.789 45.100 0.065 0.000 0.978 208 G HN 0.526 nan 8.290 nan 0.000 0.498 209 D N -0.722 119.718 120.400 0.066 0.000 2.327 209 D HA 0.043 4.682 4.640 -0.002 0.000 0.205 209 D C 1.051 177.392 176.300 0.068 0.000 0.989 209 D CA 0.693 54.730 54.000 0.062 0.000 0.873 209 D CB 0.118 40.943 40.800 0.041 0.000 0.955 209 D HN 0.210 nan 8.370 nan 0.000 0.515 210 T N 3.254 117.856 114.554 0.080 0.000 2.870 210 T HA 0.182 4.531 4.350 -0.002 0.000 0.300 210 T C -2.432 172.321 174.700 0.089 0.000 0.989 210 T CA -1.095 61.047 62.100 0.071 0.000 1.139 210 T CB 1.429 70.339 68.868 0.069 0.000 0.920 210 T HN -0.090 nan 8.240 nan 0.000 0.537 211 P HA 0.175 nan 4.420 nan 0.000 0.265 211 P C -0.802 176.572 177.300 0.124 0.000 1.193 211 P CA -0.253 62.888 63.100 0.068 0.000 0.765 211 P CB 0.348 32.062 31.700 0.022 0.000 0.823 212 A N 2.245 125.156 122.820 0.151 0.000 3.091 212 A HA 0.439 4.758 4.320 -0.002 0.000 0.264 212 A C 0.288 178.013 177.584 0.235 0.000 1.673 212 A CA 0.257 52.455 52.037 0.268 0.000 1.362 212 A CB -0.849 18.289 19.000 0.229 0.000 1.137 212 A HN 0.389 nan 8.150 nan 0.000 0.617 213 S N -0.010 115.775 115.700 0.140 0.000 2.566 213 S HA 0.400 4.869 4.470 -0.002 0.000 0.273 213 S C 0.423 174.710 174.600 -0.522 0.000 1.157 213 S CA -0.500 57.653 58.200 -0.079 0.000 0.938 213 S CB 0.527 63.735 63.200 0.014 0.000 1.087 213 S HN 0.897 nan 8.310 nan 0.000 0.474 214 Y N 3.763 123.327 120.300 -1.227 0.000 2.483 214 Y HA 0.252 4.802 4.550 0.000 0.000 0.291 214 Y C 1.585 177.108 175.900 -0.628 0.000 1.143 214 Y CA 1.032 58.274 58.100 -1.431 0.000 1.289 214 Y CB -0.083 37.172 38.460 -2.008 0.000 0.983 214 Y HN 0.453 nan 8.280 nan 0.000 0.556 215 K N 0.755 120.470 120.400 -1.141 0.000 2.305 215 K HA -0.013 4.306 4.320 -0.002 0.000 0.199 215 K C 1.240 177.634 176.600 -0.342 0.000 1.047 215 K CA 1.211 57.039 56.287 -0.764 0.000 0.976 215 K CB 0.112 32.156 32.500 -0.760 0.000 0.765 215 K HN 0.640 nan 8.250 nan 0.000 0.474 216 E N -0.155 119.892 120.200 -0.255 0.000 2.332 216 E HA -0.003 4.346 4.350 -0.002 0.000 0.202 216 E C 0.193 176.754 176.600 -0.065 0.000 0.877 216 E CA -0.036 56.290 56.400 -0.123 0.000 0.979 216 E CB 0.276 29.923 29.700 -0.089 0.000 0.969 216 E HN -0.017 nan 8.360 nan 0.000 0.495 217 N N 2.064 120.741 118.700 -0.038 0.000 2.707 217 N HA 0.071 4.810 4.740 -0.002 0.000 0.235 217 N C -1.378 174.222 175.510 0.150 0.000 1.028 217 N CA 0.014 53.062 53.050 -0.003 0.000 0.906 217 N CB 0.443 38.882 38.487 -0.080 0.000 1.131 217 N HN -0.028 nan 8.380 nan 0.000 0.509 218 E N 2.099 122.368 120.200 0.116 0.000 2.277 218 E HA 0.420 4.769 4.350 -0.002 0.000 0.274 218 E C 0.011 176.779 176.600 0.280 0.000 1.022 218 E CA -0.653 55.879 56.400 0.220 0.000 0.853 218 E CB 1.675 31.447 29.700 0.119 0.000 1.086 218 E HN 0.593 nan 8.360 nan 0.000 0.397 219 I N -1.601 119.215 120.570 0.409 0.000 2.892 219 I HA 0.408 4.577 4.170 -0.002 0.000 0.306 219 I C -0.046 176.253 176.117 0.303 0.000 1.078 219 I CA -0.717 60.795 61.300 0.353 0.000 1.032 219 I CB 2.142 40.382 38.000 0.401 0.000 1.229 219 I HN 0.349 nan 8.210 nan 0.000 0.435 220 D N 2.321 122.878 120.400 0.261 0.000 2.271 220 D HA 0.446 5.085 4.640 -0.002 0.000 0.206 220 D C 0.285 176.697 176.300 0.188 0.000 0.967 220 D CA 0.977 55.120 54.000 0.237 0.000 0.867 220 D CB 0.600 41.566 40.800 0.276 0.000 0.960 220 D HN 0.856 nan 8.370 nan 0.000 0.509 221 A N -1.131 121.766 122.820 0.128 0.000 2.544 221 A HA 0.435 4.754 4.320 -0.002 0.000 0.291 221 A C -1.778 175.800 177.584 -0.009 0.000 1.055 221 A CA -0.709 51.268 52.037 -0.100 0.000 0.651 221 A CB 0.929 19.584 19.000 -0.574 0.000 1.296 221 A HN 0.203 nan 8.150 nan 0.000 0.431 222 H N 0.467 119.358 119.070 -0.298 0.000 2.924 222 H HA 0.609 5.164 4.556 -0.002 0.000 0.333 222 H C -2.090 173.008 175.328 -0.382 0.000 0.979 222 H CA -0.273 55.674 56.048 -0.167 0.000 1.326 222 H CB 0.810 30.551 29.762 -0.036 0.000 1.600 222 H HN 0.459 nan 8.280 nan 0.000 0.520 223 F N 2.740 122.426 119.950 -0.440 0.000 2.469 223 F HA 0.298 4.824 4.527 -0.002 0.000 0.332 223 F C 0.340 175.886 175.800 -0.424 0.000 1.103 223 F CA -0.589 57.196 58.000 -0.359 0.000 0.979 223 F CB 1.945 40.805 39.000 -0.234 0.000 1.137 223 F HN 0.484 nan 8.300 nan 0.000 0.463 224 E N 3.562 123.691 120.200 -0.117 0.000 2.241 224 E HA 0.418 4.767 4.350 -0.002 0.000 0.263 224 E C -1.834 174.775 176.600 0.014 0.000 0.882 224 E CA -1.019 55.354 56.400 -0.045 0.000 0.769 224 E CB 1.748 31.477 29.700 0.049 0.000 1.185 224 E HN 0.590 nan 8.360 nan 0.000 0.415 225 L N 5.233 126.487 121.223 0.052 0.000 2.305 225 L HA 0.435 4.774 4.340 -0.002 0.000 0.281 225 L C -1.198 175.761 176.870 0.147 0.000 1.085 225 L CA 0.031 54.919 54.840 0.081 0.000 0.813 225 L CB 0.953 43.043 42.059 0.052 0.000 1.157 225 L HN 0.620 nan 8.230 nan 0.000 0.436 226 H N 4.290 123.430 119.070 0.117 0.000 3.012 226 H HA 0.408 4.963 4.556 -0.002 0.000 0.367 226 H C -0.835 174.524 175.328 0.051 0.000 1.211 226 H CA -0.588 55.528 56.048 0.114 0.000 1.139 226 H CB 1.931 31.774 29.762 0.135 0.000 1.838 226 H HN 0.755 nan 8.280 nan 0.000 0.550 227 I N -0.172 120.356 120.570 -0.069 0.000 2.754 227 I HA 0.096 4.265 4.170 -0.002 0.000 0.285 227 I C 1.525 177.441 176.117 -0.336 0.000 1.166 227 I CA -0.016 61.207 61.300 -0.129 0.000 1.417 227 I CB 0.785 38.698 38.000 -0.146 0.000 1.382 227 I HN 0.669 nan 8.210 nan 0.000 0.588 228 E N 3.243 123.091 120.200 -0.586 0.000 2.110 228 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 228 E C 0.705 176.939 176.600 -0.609 0.000 0.988 228 E CA 1.730 57.500 56.400 -1.050 0.000 0.804 228 E CB 0.036 29.415 29.700 -0.537 0.000 0.745 228 E HN 0.899 nan 8.360 nan 0.000 0.458 229 Q N -1.808 117.812 119.800 -0.300 0.000 2.374 229 Q HA -0.180 4.159 4.340 -0.002 0.000 0.218 229 Q C -0.013 175.884 176.000 -0.172 0.000 0.691 229 Q CA 0.574 56.271 55.803 -0.178 0.000 1.340 229 Q CB -1.643 27.010 28.738 -0.142 0.000 1.498 229 Q HN 0.391 nan 8.270 nan 0.000 0.739 230 G N -0.628 108.057 108.800 -0.192 0.000 2.733 230 G HA2 0.583 4.542 3.960 -0.002 0.000 0.288 230 G HA3 0.583 4.542 3.960 -0.002 0.000 0.288 230 G C -2.728 172.093 174.900 -0.131 0.000 1.373 230 G CA -0.802 44.207 45.100 -0.152 0.000 0.895 230 G HN -0.125 nan 8.290 nan 0.000 0.479 231 P HA 0.151 nan 4.420 nan 0.000 0.255 231 P C 1.601 178.854 177.300 -0.080 0.000 1.248 231 P CA -0.017 63.033 63.100 -0.083 0.000 0.807 231 P CB 0.509 32.168 31.700 -0.067 0.000 1.150 232 I N -0.014 120.498 120.570 -0.096 0.000 2.142 232 I HA -0.247 3.922 4.170 -0.002 0.000 0.240 232 I C 2.525 178.604 176.117 -0.063 0.000 1.078 232 I CA 1.477 62.726 61.300 -0.085 0.000 1.343 232 I CB -0.695 37.236 38.000 -0.115 0.000 1.046 232 I HN -0.141 nan 8.210 nan 0.000 0.405 233 L N 0.150 121.335 121.223 -0.063 0.000 2.046 233 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 233 L C 2.618 179.457 176.870 -0.052 0.000 1.077 233 L CA 1.454 56.262 54.840 -0.053 0.000 0.747 233 L CB -0.649 41.378 42.059 -0.054 0.000 0.896 233 L HN 0.339 nan 8.230 nan 0.000 0.432 234 E N 0.392 120.558 120.200 -0.056 0.000 2.072 234 E HA -0.242 4.107 4.350 -0.002 0.000 0.191 234 E C 1.613 178.194 176.600 -0.032 0.000 0.985 234 E CA 1.462 57.836 56.400 -0.043 0.000 0.801 234 E CB 0.131 29.807 29.700 -0.040 0.000 0.750 234 E HN 0.400 nan 8.360 nan 0.000 0.452 235 D N 0.630 121.009 120.400 -0.035 0.000 2.144 235 D HA -0.137 4.502 4.640 -0.002 0.000 0.199 235 D C 1.094 177.381 176.300 -0.021 0.000 0.984 235 D CA 1.068 55.051 54.000 -0.028 0.000 0.834 235 D CB -0.052 40.728 40.800 -0.032 0.000 0.955 235 D HN 0.367 nan 8.370 nan 0.000 0.465 236 E N -0.112 120.075 120.200 -0.023 0.000 2.463 236 E HA 0.099 4.448 4.350 -0.002 0.000 0.193 236 E C -0.462 176.132 176.600 -0.010 0.000 1.041 236 E CA -0.215 56.177 56.400 -0.014 0.000 0.879 236 E CB -0.177 29.515 29.700 -0.014 0.000 0.997 236 E HN 0.278 nan 8.360 nan 0.000 0.478 237 N N 2.086 120.777 118.700 -0.015 0.000 2.725 237 N HA -0.141 4.598 4.740 -0.002 0.000 0.251 237 N C -0.972 174.529 175.510 -0.015 0.000 1.031 237 N CA 0.486 53.529 53.050 -0.011 0.000 0.720 237 N CB -0.290 38.197 38.487 0.000 0.000 0.930 237 N HN 0.008 nan 8.380 nan 0.000 0.543 238 K N 0.020 120.400 120.400 -0.032 0.000 2.156 238 K HA 0.582 4.901 4.320 -0.002 0.000 0.254 238 K C 0.836 177.380 176.600 -0.092 0.000 0.950 238 K CA -0.187 56.070 56.287 -0.051 0.000 0.849 238 K CB 1.652 34.123 32.500 -0.048 0.000 1.100 238 K HN 0.131 nan 8.250 nan 0.000 0.434 239 A N 2.572 125.300 122.820 -0.153 0.000 1.997 239 A HA 0.185 4.504 4.320 -0.002 0.000 0.212 239 A C 0.554 177.945 177.584 -0.321 0.000 1.178 239 A CA 0.795 52.681 52.037 -0.252 0.000 0.698 239 A CB 0.301 19.080 19.000 -0.369 0.000 0.842 239 A HN 0.511 nan 8.150 nan 0.000 0.458 240 I N -0.570 119.810 120.570 -0.317 0.000 2.569 240 I HA 0.432 4.601 4.170 -0.002 0.000 0.290 240 I C -0.125 175.895 176.117 -0.161 0.000 1.088 240 I CA -0.306 60.822 61.300 -0.287 0.000 1.047 240 I CB 1.283 39.011 38.000 -0.453 0.000 1.237 240 I HN 0.098 nan 8.210 nan 0.000 0.421 241 G N 6.447 115.206 108.800 -0.067 0.000 2.370 241 G HA2 0.664 4.623 3.960 -0.002 0.000 0.317 241 G HA3 0.664 4.623 3.960 -0.002 0.000 0.317 241 G C -0.495 174.344 174.900 -0.101 0.000 1.162 241 G CA -0.391 44.693 45.100 -0.028 0.000 0.922 241 G HN 0.483 nan 8.290 nan 0.000 0.454 242 I N 2.987 123.490 120.570 -0.111 0.000 2.291 242 I HA 0.087 4.256 4.170 -0.002 0.000 0.292 242 I C 0.038 176.094 176.117 -0.101 0.000 1.064 242 I CA -0.497 60.736 61.300 -0.110 0.000 1.269 242 I CB 1.298 39.249 38.000 -0.082 0.000 1.418 242 I HN 0.023 nan 8.210 nan 0.000 0.485 243 V N 5.734 125.541 119.914 -0.179 0.000 2.455 243 V HA 0.081 4.200 4.120 -0.002 0.000 0.273 243 V C 1.281 177.443 176.094 0.114 0.000 1.045 243 V CA 0.006 62.207 62.300 -0.165 0.000 0.976 243 V CB 0.953 32.503 31.823 -0.455 0.000 0.993 243 V HN 0.894 nan 8.190 nan 0.000 0.475 244 T N 0.567 115.213 114.554 0.153 0.000 3.001 244 T HA 0.506 4.855 4.350 -0.002 0.000 0.251 244 T C 0.661 175.410 174.700 0.082 0.000 1.040 244 T CA 0.433 62.639 62.100 0.177 0.000 0.985 244 T CB 0.598 69.531 68.868 0.109 0.000 1.011 244 T HN 1.068 nan 8.240 nan 0.000 0.509 245 G N 0.061 108.849 108.800 -0.021 0.000 2.441 245 G HA2 0.517 4.476 3.960 -0.002 0.000 0.294 245 G HA3 0.517 4.476 3.960 -0.002 0.000 0.294 245 G C -2.237 172.542 174.900 -0.201 0.000 1.393 245 G CA -0.496 44.383 45.100 -0.368 0.000 0.796 245 G HN 0.315 nan 8.290 nan 0.000 0.494 246 V N 0.681 120.443 119.914 -0.255 0.000 2.760 246 V HA 0.502 4.621 4.120 -0.002 0.000 0.309 246 V C 0.220 176.301 176.094 -0.021 0.000 1.077 246 V CA -0.881 61.419 62.300 0.000 0.000 0.910 246 V CB 1.521 33.347 31.823 0.005 0.000 1.008 246 V HN 1.139 nan 8.190 nan 0.000 0.424 247 Q N 3.538 123.397 119.800 0.097 0.000 2.454 247 Q HA 0.659 4.998 4.340 -0.002 0.000 0.247 247 Q C 0.096 176.137 176.000 0.068 0.000 1.028 247 Q CA -0.171 55.616 55.803 -0.025 0.000 0.910 247 Q CB 0.975 29.721 28.738 0.015 0.000 1.276 247 Q HN 0.929 nan 8.270 nan 0.000 0.489 248 A N 1.897 124.731 122.820 0.022 0.000 2.371 248 A HA 0.523 4.842 4.320 -0.002 0.000 0.257 248 A C -0.971 176.729 177.584 0.194 0.000 1.089 248 A CA -0.382 51.672 52.037 0.027 0.000 0.794 248 A CB -0.068 18.917 19.000 -0.025 0.000 1.029 248 A HN 0.752 nan 8.150 nan 0.000 0.488 249 Y N -0.690 119.623 120.300 0.021 0.000 2.655 249 Y HA 0.747 5.296 4.550 -0.002 0.000 0.336 249 Y C -0.888 175.058 175.900 0.076 0.000 1.154 249 Y CA -1.376 56.779 58.100 0.092 0.000 1.055 249 Y CB 1.404 39.937 38.460 0.121 0.000 1.295 249 Y HN 0.662 nan 8.280 nan 0.000 0.465 250 N N 0.585 119.526 118.700 0.401 0.000 2.425 250 N HA 0.430 5.169 4.740 -0.002 0.000 0.289 250 N C -2.471 173.410 175.510 0.617 0.000 1.074 250 N CA -0.427 52.813 53.050 0.316 0.000 0.905 250 N CB 1.306 39.932 38.487 0.232 0.000 1.586 250 N HN 0.620 nan 8.380 nan 0.000 0.490 251 W N 2.528 123.957 121.300 0.215 0.000 2.529 251 W HA 0.503 5.162 4.660 -0.001 0.000 0.321 251 W C -0.419 176.193 176.519 0.155 0.000 1.047 251 W CA -0.561 56.899 57.345 0.191 0.000 1.216 251 W CB 1.214 30.773 29.460 0.165 0.000 1.357 251 W HN 0.462 nan 8.180 nan 0.000 0.489 252 Q N 1.505 121.511 119.800 0.343 0.000 2.484 252 Q HA 0.591 4.930 4.340 -0.002 0.000 0.285 252 Q C -1.083 174.987 176.000 0.116 0.000 1.097 252 Q CA -1.358 54.580 55.803 0.226 0.000 0.802 252 Q CB 3.357 32.234 28.738 0.231 0.000 1.444 252 Q HN 0.303 nan 8.270 nan 0.000 0.429 253 K N 1.087 121.524 120.400 0.061 0.000 2.358 253 K HA 0.516 4.835 4.320 -0.002 0.000 0.260 253 K C -1.518 175.021 176.600 -0.100 0.000 0.956 253 K CA -0.490 55.773 56.287 -0.041 0.000 0.834 253 K CB 1.494 33.992 32.500 -0.004 0.000 1.102 253 K HN 0.432 nan 8.250 nan 0.000 0.431 254 V N 3.321 123.033 119.914 -0.336 0.000 2.472 254 V HA 0.367 4.486 4.120 -0.002 0.000 0.290 254 V C -0.438 175.458 176.094 -0.330 0.000 1.037 254 V CA -0.488 61.593 62.300 -0.364 0.000 0.908 254 V CB 1.909 33.323 31.823 -0.683 0.000 0.985 254 V HN 0.850 nan 8.190 nan 0.000 0.454 255 T N 4.166 118.659 114.554 -0.103 0.000 2.786 255 T HA 0.530 4.879 4.350 -0.002 0.000 0.283 255 T C -0.455 174.198 174.700 -0.079 0.000 0.992 255 T CA -0.392 61.640 62.100 -0.114 0.000 0.954 255 T CB 1.495 70.301 68.868 -0.102 0.000 0.934 255 T HN 0.322 nan 8.240 nan 0.000 0.440 256 V N 4.693 124.545 119.914 -0.103 0.000 2.394 256 V HA 0.339 4.458 4.120 -0.002 0.000 0.282 256 V C -0.097 175.897 176.094 -0.166 0.000 1.031 256 V CA -0.833 61.460 62.300 -0.012 0.000 0.881 256 V CB 0.795 32.657 31.823 0.065 0.000 0.982 256 V HN 0.842 nan 8.190 nan 0.000 0.451 257 H N 3.615 122.743 119.070 0.096 0.000 2.551 257 H HA 0.583 5.137 4.556 -0.002 0.000 0.321 257 H C 0.374 175.741 175.328 0.064 0.000 1.028 257 H CA 0.092 56.182 56.048 0.070 0.000 1.215 257 H CB 2.082 31.879 29.762 0.058 0.000 1.414 257 H HN 0.829 nan 8.280 nan 0.000 0.480 258 G N 1.609 110.491 108.800 0.137 0.000 3.135 258 G HA2 0.468 4.427 3.960 -0.002 0.000 0.159 258 G HA3 0.468 4.427 3.960 -0.002 0.000 0.159 258 G C -0.885 174.068 174.900 0.089 0.000 1.244 258 G CA -0.407 44.754 45.100 0.101 0.000 0.965 258 G HN 0.381 nan 8.290 nan 0.000 0.599 259 V N 0.534 120.485 119.914 0.063 0.000 2.525 259 V HA 0.609 4.728 4.120 -0.002 0.000 0.299 259 V C 0.611 176.726 176.094 0.036 0.000 1.034 259 V CA -0.497 61.833 62.300 0.050 0.000 0.863 259 V CB 1.188 33.036 31.823 0.043 0.000 0.999 259 V HN 0.971 nan 8.190 nan 0.000 0.423 260 G N 3.295 112.115 108.800 0.033 0.000 2.343 260 G HA2 0.605 4.564 3.960 -0.002 0.000 0.254 260 G HA3 0.605 4.564 3.960 -0.002 0.000 0.254 260 G C -0.076 174.833 174.900 0.015 0.000 1.277 260 G CA 0.720 45.832 45.100 0.019 0.000 0.909 260 G HN 1.279 nan 8.290 nan 0.000 0.502 261 A N 2.319 125.141 122.820 0.004 0.000 2.588 261 A HA 0.621 4.940 4.320 -0.002 0.000 0.290 261 A C -0.719 176.875 177.584 0.016 0.000 1.136 261 A CA -0.788 51.259 52.037 0.017 0.000 0.681 261 A CB 0.951 19.962 19.000 0.018 0.000 1.282 261 A HN 0.815 nan 8.150 nan 0.000 0.421 262 H N 1.061 120.103 119.070 -0.046 0.000 2.929 262 H HA 0.372 4.927 4.556 -0.002 0.000 0.317 262 H C 1.317 176.594 175.328 -0.085 0.000 1.031 262 H CA 0.777 56.792 56.048 -0.056 0.000 1.466 262 H CB 1.522 31.254 29.762 -0.050 0.000 1.482 262 H HN 0.734 nan 8.280 nan 0.000 0.561 263 A N 3.897 126.730 122.820 0.022 0.000 2.015 263 A HA -0.066 4.253 4.320 -0.002 0.000 0.219 263 A C 2.244 179.866 177.584 0.063 0.000 1.163 263 A CA 1.292 53.326 52.037 -0.005 0.000 0.646 263 A CB -0.308 18.642 19.000 -0.083 0.000 0.806 263 A HN 0.777 nan 8.150 nan 0.000 0.448 264 G N -1.476 107.529 108.800 0.343 0.000 2.719 264 G HA2 0.136 4.095 3.960 -0.002 0.000 0.211 264 G HA3 0.136 4.095 3.960 -0.002 0.000 0.211 264 G C 1.290 176.139 174.900 -0.085 0.000 1.140 264 G CA 1.452 46.610 45.100 0.098 0.000 0.790 264 G HN 0.675 nan 8.290 nan 0.000 0.529 265 T N -2.979 111.490 114.554 -0.142 0.000 3.004 265 T HA 0.195 4.544 4.350 -0.002 0.000 0.266 265 T C 0.590 175.210 174.700 -0.134 0.000 0.986 265 T CA -0.008 61.967 62.100 -0.209 0.000 0.902 265 T CB 0.538 69.191 68.868 -0.358 0.000 1.118 265 T HN -0.065 nan 8.240 nan 0.000 0.522 266 T N 5.716 120.205 114.554 -0.109 0.000 2.727 266 T HA 0.454 4.803 4.350 -0.002 0.000 0.298 266 T C -2.555 172.035 174.700 -0.183 0.000 0.942 266 T CA -1.106 60.930 62.100 -0.106 0.000 0.997 266 T CB 1.208 70.033 68.868 -0.071 0.000 0.917 266 T HN 0.240 nan 8.240 nan 0.000 0.487 267 P HA 0.129 nan 4.420 nan 0.000 0.274 267 P C 0.258 177.499 177.300 -0.098 0.000 1.237 267 P CA -0.620 62.397 63.100 -0.139 0.000 0.793 267 P CB 1.009 32.695 31.700 -0.024 0.000 0.977 268 W N 1.550 122.854 121.300 0.008 0.000 2.305 268 W HA -0.217 4.442 4.660 -0.002 0.000 0.308 268 W C 2.640 179.164 176.519 0.010 0.000 1.226 268 W CA 1.491 58.841 57.345 0.008 0.000 1.253 268 W CB -0.893 28.571 29.460 0.006 0.000 1.146 268 W HN 0.438 nan 8.180 nan 0.000 0.507 269 R N 0.448 121.086 120.500 0.229 0.000 2.241 269 R HA -0.092 4.247 4.340 -0.002 0.000 0.224 269 R C 1.363 177.719 176.300 0.092 0.000 1.101 269 R CA 1.456 57.638 56.100 0.137 0.000 0.995 269 R CB -0.864 29.496 30.300 0.100 0.000 0.870 269 R HN 0.304 nan 8.270 nan 0.000 0.463 270 L N 0.076 121.342 121.223 0.073 0.000 2.731 270 L HA 0.279 4.618 4.340 -0.002 0.000 0.240 270 L C 0.535 177.431 176.870 0.043 0.000 1.120 270 L CA -0.409 54.458 54.840 0.045 0.000 0.913 270 L CB 0.187 42.258 42.059 0.020 0.000 1.213 270 L HN 0.036 nan 8.230 nan 0.000 0.515 271 R N 1.626 122.159 120.500 0.056 0.000 2.590 271 R HA 0.171 4.510 4.340 -0.002 0.000 0.274 271 R C -0.205 176.136 176.300 0.068 0.000 1.061 271 R CA 0.300 56.429 56.100 0.048 0.000 1.081 271 R CB 0.536 30.869 30.300 0.055 0.000 0.984 271 R HN 0.004 nan 8.270 nan 0.000 0.448 272 K N 2.161 122.594 120.400 0.055 0.000 2.687 272 K HA 0.084 4.403 4.320 -0.002 0.000 0.197 272 K C -1.182 175.451 176.600 0.056 0.000 1.049 272 K CA -0.429 55.896 56.287 0.063 0.000 1.030 272 K CB 0.953 33.490 32.500 0.062 0.000 1.261 272 K HN 0.411 nan 8.250 nan 0.000 0.565 273 D N 1.563 121.999 120.400 0.060 0.000 2.365 273 D HA 0.180 4.819 4.640 -0.002 0.000 0.237 273 D C 0.852 177.176 176.300 0.040 0.000 1.190 273 D CA -0.152 53.875 54.000 0.046 0.000 0.867 273 D CB 1.494 42.329 40.800 0.058 0.000 1.050 273 D HN 0.523 nan 8.370 nan 0.000 0.491 274 A N 4.082 126.921 122.820 0.032 0.000 2.015 274 A HA -0.136 4.184 4.320 -0.002 0.000 0.219 274 A C 1.822 179.411 177.584 0.007 0.000 1.163 274 A CA 0.645 52.697 52.037 0.027 0.000 0.646 274 A CB -0.181 18.832 19.000 0.021 0.000 0.806 274 A HN 0.565 nan 8.150 nan 0.000 0.448 275 L N -1.050 120.173 121.223 -0.002 0.000 2.095 275 L HA 0.052 4.391 4.340 -0.002 0.000 0.204 275 L C 2.145 178.991 176.870 -0.041 0.000 1.080 275 L CA 1.414 56.237 54.840 -0.027 0.000 0.759 275 L CB -0.592 41.452 42.059 -0.025 0.000 0.914 275 L HN 0.327 nan 8.230 nan 0.000 0.439 276 L N -0.840 120.378 121.223 -0.007 0.000 2.042 276 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 276 L C 2.460 179.316 176.870 -0.023 0.000 1.076 276 L CA 2.199 57.040 54.840 0.002 0.000 0.749 276 L CB -0.653 41.440 42.059 0.057 0.000 0.893 276 L HN 0.411 nan 8.230 nan 0.000 0.432 277 M N -1.083 118.507 119.600 -0.016 0.000 2.086 277 M HA -0.177 4.302 4.480 -0.002 0.000 0.261 277 M C 2.325 178.562 176.300 -0.104 0.000 1.067 277 M CA 2.069 57.349 55.300 -0.033 0.000 1.116 277 M CB -0.544 32.055 32.600 -0.002 0.000 1.348 277 M HN 0.277 nan 8.290 nan 0.000 0.407 278 S N -0.140 115.480 115.700 -0.133 0.000 2.368 278 S HA -0.132 4.337 4.470 -0.002 0.000 0.225 278 S C 1.933 176.280 174.600 -0.423 0.000 1.030 278 S CA 1.548 59.556 58.200 -0.321 0.000 0.999 278 S CB -0.552 62.468 63.200 -0.300 0.000 0.844 278 S HN 0.604 nan 8.310 nan 0.000 0.459 279 S N 1.670 117.221 115.700 -0.248 0.000 2.370 279 S HA -0.117 4.352 4.470 -0.002 0.000 0.226 279 S C 1.824 176.339 174.600 -0.141 0.000 1.033 279 S CA 1.177 59.264 58.200 -0.188 0.000 1.011 279 S CB -0.237 62.898 63.200 -0.108 0.000 0.852 279 S HN 0.492 nan 8.310 nan 0.000 0.457 280 K N 0.693 121.030 120.400 -0.105 0.000 2.097 280 K HA 0.051 4.370 4.320 -0.002 0.000 0.205 280 K C 2.196 178.772 176.600 -0.039 0.000 1.050 280 K CA 1.175 57.429 56.287 -0.055 0.000 0.938 280 K CB -0.241 32.242 32.500 -0.028 0.000 0.718 280 K HN 0.343 nan 8.250 nan 0.000 0.442 281 M N 0.362 119.901 119.600 -0.102 0.000 2.132 281 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 281 M C 2.130 178.441 176.300 0.019 0.000 1.065 281 M CA 1.525 56.795 55.300 -0.050 0.000 1.122 281 M CB -0.285 32.057 32.600 -0.429 0.000 1.365 281 M HN 0.098 nan 8.290 nan 0.000 0.411 282 I N -0.554 119.923 120.570 -0.154 0.000 2.179 282 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 282 I C 2.300 178.439 176.117 0.037 0.000 1.088 282 I CA 1.092 62.376 61.300 -0.027 0.000 1.357 282 I CB -0.344 37.577 38.000 -0.132 0.000 1.051 282 I HN 0.052 nan 8.210 nan 0.000 0.409 283 V N 0.915 120.828 119.914 -0.002 0.000 2.343 283 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 283 V C 2.649 178.749 176.094 0.009 0.000 1.051 283 V CA 2.053 64.361 62.300 0.014 0.000 1.036 283 V CB -0.996 30.826 31.823 -0.001 0.000 0.654 283 V HN 0.508 nan 8.190 nan 0.000 0.451 284 A N -0.125 122.707 122.820 0.021 0.000 1.898 284 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 284 A C 2.428 179.993 177.584 -0.033 0.000 1.181 284 A CA 1.855 53.907 52.037 0.026 0.000 0.620 284 A CB -0.759 18.290 19.000 0.081 0.000 0.819 284 A HN 0.559 nan 8.150 nan 0.000 0.442 285 A N -0.466 122.286 122.820 -0.113 0.000 1.940 285 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 285 A C 2.431 179.752 177.584 -0.439 0.000 1.176 285 A CA 2.116 53.907 52.037 -0.411 0.000 0.631 285 A CB -0.835 17.552 19.000 -1.022 0.000 0.814 285 A HN 0.444 nan 8.150 nan 0.000 0.446 286 S N -0.394 115.166 115.700 -0.233 0.000 2.368 286 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 286 S C 1.855 176.510 174.600 0.091 0.000 1.030 286 S CA 1.559 59.824 58.200 0.108 0.000 0.999 286 S CB -0.285 63.026 63.200 0.186 0.000 0.844 286 S HN 0.724 nan 8.310 nan 0.000 0.459 287 E N 0.559 120.787 120.200 0.046 0.000 2.106 287 E HA -0.040 4.309 4.350 -0.002 0.000 0.192 287 E C 1.968 178.610 176.600 0.070 0.000 0.984 287 E CA 0.782 57.212 56.400 0.050 0.000 0.806 287 E CB -0.225 29.491 29.700 0.026 0.000 0.750 287 E HN 0.465 nan 8.360 nan 0.000 0.458 288 I N 1.257 121.872 120.570 0.076 0.000 2.179 288 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 288 I C 2.561 178.830 176.117 0.254 0.000 1.088 288 I CA 1.076 62.459 61.300 0.137 0.000 1.357 288 I CB -0.290 37.754 38.000 0.074 0.000 1.051 288 I HN 0.079 nan 8.210 nan 0.000 0.409 289 A N -0.063 122.925 122.820 0.281 0.000 1.877 289 A HA -0.297 4.022 4.320 -0.002 0.000 0.216 289 A C 2.299 180.044 177.584 0.268 0.000 1.186 289 A CA 1.939 54.187 52.037 0.352 0.000 0.620 289 A CB -0.752 18.498 19.000 0.417 0.000 0.822 289 A HN 0.493 nan 8.150 nan 0.000 0.443 290 Q N -0.737 119.175 119.800 0.187 0.000 2.124 290 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 290 Q C 2.306 178.362 176.000 0.094 0.000 0.977 290 Q CA 1.399 57.280 55.803 0.130 0.000 0.850 290 Q CB -0.102 28.691 28.738 0.092 0.000 0.901 290 Q HN 0.621 nan 8.270 nan 0.000 0.429 291 R N -0.905 119.631 120.500 0.059 0.000 2.120 291 R HA -0.103 4.236 4.340 -0.002 0.000 0.234 291 R C 1.370 177.584 176.300 -0.143 0.000 1.123 291 R CA 1.110 57.172 56.100 -0.064 0.000 0.975 291 R CB 0.007 30.223 30.300 -0.140 0.000 0.866 291 R HN 0.455 nan 8.270 nan 0.000 0.446 292 H N 0.067 119.191 119.070 0.089 0.000 2.529 292 H HA 0.140 4.695 4.556 -0.001 0.000 0.277 292 H C 0.073 175.534 175.328 0.222 0.000 1.004 292 H CA 0.017 56.128 56.048 0.104 0.000 1.167 292 H CB 0.338 30.127 29.762 0.046 0.000 1.445 292 H HN 0.222 nan 8.280 nan 0.000 0.554 293 N N 0.481 119.333 118.700 0.254 0.000 2.747 293 N HA -0.128 4.611 4.740 -0.002 0.000 0.249 293 N C 0.723 176.367 175.510 0.223 0.000 1.107 293 N CA 0.885 54.061 53.050 0.210 0.000 0.707 293 N CB -1.218 37.374 38.487 0.174 0.000 1.054 293 N HN 0.484 nan 8.380 nan 0.000 0.555 294 G N -0.498 108.511 108.800 0.348 0.000 2.828 294 G HA2 0.817 4.776 3.960 -0.002 0.000 0.244 294 G HA3 0.817 4.776 3.960 -0.002 0.000 0.244 294 G C -0.243 174.815 174.900 0.263 0.000 1.365 294 G CA -0.623 44.684 45.100 0.345 0.000 1.041 294 G HN 0.085 nan 8.290 nan 0.000 0.560 295 L N -0.668 120.725 121.223 0.284 0.000 2.388 295 L HA 0.638 4.977 4.340 -0.002 0.000 0.264 295 L C -1.467 175.562 176.870 0.265 0.000 0.998 295 L CA -0.753 54.220 54.840 0.222 0.000 0.817 295 L CB 2.550 44.693 42.059 0.139 0.000 1.338 295 L HN 0.514 nan 8.230 nan 0.000 0.414 296 F N 0.790 120.727 119.950 -0.022 0.000 2.569 296 F HA 0.722 5.248 4.527 -0.002 0.000 0.312 296 F C -1.025 174.667 175.800 -0.181 0.000 1.109 296 F CA -0.101 57.749 58.000 -0.251 0.000 0.919 296 F CB 2.261 41.009 39.000 -0.420 0.000 1.211 296 F HN 0.336 nan 8.300 nan 0.000 0.446 297 T N 4.646 118.474 114.554 -1.210 0.000 2.952 297 T HA 0.317 4.666 4.350 -0.002 0.000 0.305 297 T C -1.666 172.354 174.700 -1.132 0.000 1.064 297 T CA -0.568 60.944 62.100 -0.979 0.000 1.008 297 T CB 1.216 69.806 68.868 -0.463 0.000 1.078 297 T HN 0.788 nan 8.240 nan 0.000 0.459 298 C N 2.802 121.636 119.300 -0.777 0.000 2.251 298 C HA 0.739 5.198 4.460 -0.002 0.000 0.323 298 C C 1.559 176.406 174.990 -0.238 0.000 1.241 298 C CA -0.067 58.735 59.018 -0.361 0.000 1.601 298 C CB -1.105 26.570 27.740 -0.108 0.000 2.251 298 C HN 1.145 nan 8.230 nan 0.000 0.488 299 G N 4.782 113.448 108.800 -0.223 0.000 2.939 299 G HA2 0.296 4.255 3.960 -0.002 0.000 0.216 299 G HA3 0.296 4.255 3.960 -0.002 0.000 0.216 299 G C 0.200 175.023 174.900 -0.128 0.000 1.125 299 G CA 0.190 45.180 45.100 -0.184 0.000 0.766 299 G HN 0.666 nan 8.290 nan 0.000 0.541 300 I N 0.619 121.132 120.570 -0.094 0.000 2.533 300 I HA 0.559 4.728 4.170 -0.002 0.000 0.290 300 I C -1.462 174.671 176.117 0.027 0.000 1.056 300 I CA -0.838 60.433 61.300 -0.048 0.000 1.057 300 I CB 2.711 40.670 38.000 -0.068 0.000 1.240 300 I HN -0.076 nan 8.210 nan 0.000 0.423 301 I N 5.548 126.136 120.570 0.030 0.000 2.692 301 I HA 0.422 4.591 4.170 -0.002 0.000 0.293 301 I C -1.970 174.181 176.117 0.056 0.000 1.200 301 I CA -0.177 61.167 61.300 0.073 0.000 1.036 301 I CB 2.054 40.076 38.000 0.037 0.000 1.258 301 I HN 0.500 nan 8.210 nan 0.000 0.421 302 D N 7.215 127.658 120.400 0.073 0.000 2.936 302 D HA 0.517 5.156 4.640 -0.002 0.000 0.238 302 D C -1.073 175.275 176.300 0.079 0.000 1.248 302 D CA -0.296 53.742 54.000 0.065 0.000 0.903 302 D CB 2.416 43.233 40.800 0.028 0.000 1.544 302 D HN 0.565 nan 8.370 nan 0.000 0.543 303 A N 2.490 125.381 122.820 0.118 0.000 2.324 303 A HA 0.624 4.943 4.320 -0.002 0.000 0.330 303 A C -0.208 177.460 177.584 0.139 0.000 1.165 303 A CA -0.570 51.531 52.037 0.107 0.000 0.813 303 A CB 1.268 20.318 19.000 0.084 0.000 1.197 303 A HN 0.384 nan 8.150 nan 0.000 0.484 304 K N 2.368 122.819 120.400 0.085 0.000 2.318 304 K HA 0.474 4.793 4.320 -0.002 0.000 0.249 304 K C -2.279 174.358 176.600 0.062 0.000 0.942 304 K CA -1.780 54.557 56.287 0.084 0.000 0.808 304 K CB 2.351 34.882 32.500 0.051 0.000 1.189 304 K HN 0.381 nan 8.250 nan 0.000 0.428 305 P HA -0.037 nan 4.420 nan 0.000 0.255 305 P C -0.842 176.557 177.300 0.164 0.000 1.248 305 P CA 0.039 63.188 63.100 0.083 0.000 0.807 305 P CB -0.038 31.691 31.700 0.049 0.000 1.150 306 Y N -0.344 119.945 120.300 -0.019 0.000 2.924 306 Y HA -0.148 4.401 4.550 -0.001 0.000 0.085 306 Y C -0.828 175.056 175.900 -0.027 0.000 2.077 306 Y CA 0.563 58.651 58.100 -0.021 0.000 1.050 306 Y CB -1.719 36.732 38.460 -0.015 0.000 1.711 306 Y HN 0.150 nan 8.280 nan 0.000 0.318 307 S N 2.298 117.919 115.700 -0.131 0.000 2.537 307 S HA 0.570 5.039 4.470 -0.002 0.000 0.271 307 S C 0.262 174.753 174.600 -0.181 0.000 1.148 307 S CA -0.338 57.782 58.200 -0.135 0.000 0.868 307 S CB 1.408 64.568 63.200 -0.066 0.000 1.115 307 S HN 0.516 nan 8.310 nan 0.000 0.461 308 V N 3.054 122.869 119.914 -0.166 0.000 2.332 308 V HA -0.136 3.983 4.120 -0.002 0.000 0.248 308 V C 1.596 177.611 176.094 -0.133 0.000 1.055 308 V CA 2.315 64.527 62.300 -0.147 0.000 1.038 308 V CB -0.858 30.899 31.823 -0.111 0.000 0.651 308 V HN 0.910 nan 8.190 nan 0.000 0.450 309 N N -0.233 118.379 118.700 -0.146 0.000 2.321 309 N HA 0.231 4.970 4.740 -0.002 0.000 0.242 309 N C -0.361 175.006 175.510 -0.238 0.000 1.141 309 N CA -0.004 52.931 53.050 -0.191 0.000 0.864 309 N CB -0.065 38.285 38.487 -0.229 0.000 1.100 309 N HN 0.460 nan 8.380 nan 0.000 0.510 310 I N 0.845 121.319 120.570 -0.160 0.000 2.418 310 I HA 0.357 4.526 4.170 -0.002 0.000 0.287 310 I C 0.047 176.114 176.117 -0.084 0.000 1.008 310 I CA -1.058 60.168 61.300 -0.123 0.000 1.104 310 I CB 1.949 39.898 38.000 -0.086 0.000 1.264 310 I HN -0.153 nan 8.210 nan 0.000 0.438 311 I N 7.920 128.450 120.570 -0.067 0.000 2.742 311 I HA 0.014 4.183 4.170 -0.002 0.000 0.287 311 I C -2.018 174.086 176.117 -0.022 0.000 1.186 311 I CA -1.147 60.127 61.300 -0.044 0.000 1.417 311 I CB -0.061 37.917 38.000 -0.036 0.000 1.377 311 I HN 0.211 nan 8.210 nan 0.000 0.556 312 P HA 0.009 nan 4.420 nan 0.000 0.267 312 P C 0.737 178.047 177.300 0.016 0.000 1.205 312 P CA 0.184 63.286 63.100 0.003 0.000 0.765 312 P CB 0.815 32.517 31.700 0.003 0.000 0.828 313 G N 2.370 111.185 108.800 0.025 0.000 2.744 313 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.211 313 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.211 313 G C 0.113 175.036 174.900 0.038 0.000 1.146 313 G CA 0.256 45.380 45.100 0.040 0.000 0.787 313 G HN 0.543 nan 8.290 nan 0.000 0.534 314 E N -0.172 120.035 120.200 0.013 0.000 2.311 314 E HA 0.478 4.827 4.350 -0.002 0.000 0.281 314 E C -1.876 174.708 176.600 -0.027 0.000 0.905 314 E CA -0.466 55.906 56.400 -0.046 0.000 0.778 314 E CB 2.606 32.281 29.700 -0.042 0.000 1.240 314 E HN -0.096 nan 8.360 nan 0.000 0.410 315 V N 2.867 122.758 119.914 -0.038 0.000 2.638 315 V HA 0.490 4.609 4.120 -0.002 0.000 0.306 315 V C -0.559 175.566 176.094 0.051 0.000 1.052 315 V CA -0.741 61.580 62.300 0.035 0.000 0.885 315 V CB 1.926 33.793 31.823 0.073 0.000 0.999 315 V HN 0.731 nan 8.190 nan 0.000 0.424 316 S N 4.365 120.107 115.700 0.070 0.000 2.482 316 S HA 0.945 5.414 4.470 -0.002 0.000 0.303 316 S C -0.858 173.834 174.600 0.154 0.000 1.091 316 S CA -0.652 57.570 58.200 0.038 0.000 1.057 316 S CB 1.701 64.893 63.200 -0.013 0.000 1.031 316 S HN 0.874 nan 8.310 nan 0.000 0.485 317 F N -1.280 118.654 119.950 -0.027 0.000 2.645 317 F HA 0.821 5.347 4.527 -0.001 0.000 0.310 317 F C -0.471 175.325 175.800 -0.007 0.000 1.102 317 F CA -0.997 56.986 58.000 -0.028 0.000 0.952 317 F CB 1.089 40.069 39.000 -0.032 0.000 1.326 317 F HN 0.643 nan 8.300 nan 0.000 0.456 318 T N 0.660 115.259 114.554 0.075 0.000 2.929 318 T HA 0.792 5.141 4.350 -0.002 0.000 0.284 318 T C -1.046 173.686 174.700 0.054 0.000 1.014 318 T CA -0.702 61.381 62.100 -0.028 0.000 1.051 318 T CB 1.659 70.457 68.868 -0.116 0.000 1.028 318 T HN 0.626 nan 8.240 nan 0.000 0.485 319 L N 2.499 123.763 121.223 0.069 0.000 2.376 319 L HA 0.486 4.825 4.340 -0.002 0.000 0.275 319 L C -0.400 176.514 176.870 0.074 0.000 0.987 319 L CA -0.494 54.457 54.840 0.185 0.000 0.828 319 L CB 1.794 44.170 42.059 0.528 0.000 1.249 319 L HN 0.756 nan 8.230 nan 0.000 0.409 320 D N 3.333 123.624 120.400 -0.181 0.000 2.460 320 D HA 0.317 4.956 4.640 -0.002 0.000 0.232 320 D C -1.308 175.021 176.300 0.049 0.000 1.079 320 D CA -0.161 53.813 54.000 -0.043 0.000 0.864 320 D CB 0.508 41.141 40.800 -0.278 0.000 1.048 320 D HN 0.191 nan 8.370 nan 0.000 0.523 321 F N 3.013 123.171 119.950 0.347 0.000 2.443 321 F HA 0.511 5.037 4.527 -0.002 0.000 0.335 321 F C 0.859 176.839 175.800 0.299 0.000 1.104 321 F CA -0.672 57.529 58.000 0.334 0.000 1.013 321 F CB 1.447 40.623 39.000 0.294 0.000 1.136 321 F HN 0.011 nan 8.300 nan 0.000 0.470 322 R N 2.403 123.185 120.500 0.471 0.000 2.698 322 R HA 0.495 4.834 4.340 -0.002 0.000 0.275 322 R C -1.657 174.847 176.300 0.339 0.000 1.001 322 R CA -1.080 55.237 56.100 0.362 0.000 0.896 322 R CB 2.763 33.231 30.300 0.281 0.000 1.218 322 R HN 0.640 nan 8.270 nan 0.000 0.462 323 H N 2.262 121.416 119.070 0.139 0.000 3.112 323 H HA 0.139 4.694 4.556 -0.002 0.000 0.347 323 H C -2.295 172.986 175.328 -0.078 0.000 1.188 323 H CA -1.496 54.584 56.048 0.053 0.000 1.240 323 H CB 2.844 32.628 29.762 0.037 0.000 1.920 323 H HN 0.294 nan 8.280 nan 0.000 0.535 324 P HA -0.110 nan 4.420 nan 0.000 0.221 324 P C 0.499 177.694 177.300 -0.174 0.000 1.145 324 P CA 0.734 63.535 63.100 -0.498 0.000 0.795 324 P CB 0.432 31.518 31.700 -1.023 0.000 0.775 325 S N -0.015 115.798 115.700 0.189 0.000 2.429 325 S HA 0.191 4.660 4.470 -0.002 0.000 0.302 325 S C 0.989 175.572 174.600 -0.028 0.000 1.115 325 S CA -0.710 57.516 58.200 0.045 0.000 1.095 325 S CB 0.413 63.632 63.200 0.032 0.000 0.987 325 S HN -0.165 nan 8.310 nan 0.000 0.474 326 D N 3.706 124.062 120.400 -0.074 0.000 2.133 326 D HA -0.130 4.509 4.640 -0.002 0.000 0.195 326 D C 0.951 177.184 176.300 -0.112 0.000 0.997 326 D CA 1.469 55.417 54.000 -0.087 0.000 0.840 326 D CB 0.030 40.773 40.800 -0.094 0.000 0.947 326 D HN 0.649 nan 8.370 nan 0.000 0.452 327 D N 0.058 120.385 120.400 -0.121 0.000 2.117 327 D HA -0.089 4.550 4.640 -0.002 0.000 0.198 327 D C 2.333 178.512 176.300 -0.201 0.000 0.982 327 D CA 0.391 54.309 54.000 -0.138 0.000 0.828 327 D CB -0.222 40.510 40.800 -0.112 0.000 0.967 327 D HN 0.086 nan 8.370 nan 0.000 0.464 328 V N 1.090 120.834 119.914 -0.283 0.000 2.427 328 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 328 V C 2.424 178.261 176.094 -0.428 0.000 1.051 328 V CA 0.840 62.864 62.300 -0.459 0.000 1.048 328 V CB -0.423 30.872 31.823 -0.881 0.000 0.666 328 V HN 0.129 nan 8.190 nan 0.000 0.456 329 L N 1.258 122.312 121.223 -0.281 0.000 2.042 329 L HA -0.106 4.233 4.340 -0.002 0.000 0.210 329 L C 2.461 179.202 176.870 -0.215 0.000 1.076 329 L CA 2.377 57.123 54.840 -0.157 0.000 0.749 329 L CB -0.983 41.064 42.059 -0.021 0.000 0.893 329 L HN 0.219 nan 8.230 nan 0.000 0.432 330 A N -1.682 121.021 122.820 -0.195 0.000 1.902 330 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 330 A C 2.270 179.711 177.584 -0.238 0.000 1.181 330 A CA 2.293 54.218 52.037 -0.187 0.000 0.623 330 A CB -1.203 17.710 19.000 -0.144 0.000 0.818 330 A HN 0.518 nan 8.150 nan 0.000 0.443 331 T N -0.029 114.355 114.554 -0.282 0.000 2.746 331 T HA -0.149 4.199 4.350 -0.002 0.000 0.267 331 T C 1.943 176.378 174.700 -0.442 0.000 1.039 331 T CA 1.803 63.704 62.100 -0.332 0.000 1.142 331 T CB -0.314 68.340 68.868 -0.356 0.000 0.866 331 T HN 0.449 nan 8.240 nan 0.000 0.444 332 M N 0.389 119.670 119.600 -0.532 0.000 2.108 332 M HA -0.046 4.433 4.480 -0.002 0.000 0.261 332 M C 2.137 178.070 176.300 -0.613 0.000 1.066 332 M CA 1.628 56.605 55.300 -0.537 0.000 1.107 332 M CB -0.531 31.823 32.600 -0.411 0.000 1.356 332 M HN 0.187 nan 8.290 nan 0.000 0.406 333 L N -0.505 120.378 121.223 -0.567 0.000 2.109 333 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 333 L C 2.559 179.220 176.870 -0.349 0.000 1.086 333 L CA 1.098 55.618 54.840 -0.534 0.000 0.760 333 L CB -0.575 41.280 42.059 -0.339 0.000 0.910 333 L HN 0.288 nan 8.230 nan 0.000 0.437 334 K N 0.440 120.676 120.400 -0.274 0.000 2.025 334 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 334 K C 1.920 178.401 176.600 -0.198 0.000 1.049 334 K CA 1.474 57.646 56.287 -0.192 0.000 0.933 334 K CB 0.058 32.463 32.500 -0.158 0.000 0.714 334 K HN 0.337 nan 8.250 nan 0.000 0.438 335 E N -0.032 120.029 120.200 -0.231 0.000 2.106 335 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 335 E C 1.966 178.405 176.600 -0.267 0.000 0.984 335 E CA 0.871 57.157 56.400 -0.191 0.000 0.806 335 E CB -0.068 29.549 29.700 -0.137 0.000 0.750 335 E HN 0.394 nan 8.360 nan 0.000 0.458 336 A N 1.706 124.285 122.820 -0.402 0.000 1.883 336 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 336 A C 2.421 179.498 177.584 -0.845 0.000 1.186 336 A CA 1.825 53.464 52.037 -0.664 0.000 0.624 336 A CB -0.659 17.947 19.000 -0.656 0.000 0.822 336 A HN 0.294 nan 8.150 nan 0.000 0.444 337 A N -0.310 122.249 122.820 -0.435 0.000 1.933 337 A HA 0.189 4.508 4.320 -0.002 0.000 0.218 337 A C 2.489 180.056 177.584 -0.028 0.000 1.175 337 A CA 2.022 53.979 52.037 -0.133 0.000 0.628 337 A CB -0.957 18.046 19.000 0.004 0.000 0.814 337 A HN 1.059 nan 8.150 nan 0.000 0.444 338 A N -0.207 122.562 122.820 -0.086 0.000 1.902 338 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 338 A C 1.978 179.557 177.584 -0.008 0.000 1.181 338 A CA 2.097 54.118 52.037 -0.025 0.000 0.623 338 A CB -0.437 18.535 19.000 -0.046 0.000 0.818 338 A HN 0.565 nan 8.150 nan 0.000 0.443 339 E N -0.695 119.452 120.200 -0.089 0.000 2.106 339 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 339 E C 1.538 178.215 176.600 0.128 0.000 0.984 339 E CA 1.156 57.539 56.400 -0.028 0.000 0.806 339 E CB -0.406 29.237 29.700 -0.094 0.000 0.750 339 E HN 0.482 nan 8.360 nan 0.000 0.458 340 F N 1.445 121.382 119.950 -0.022 0.000 2.171 340 F HA -0.107 4.419 4.527 -0.002 0.000 0.300 340 F C 1.928 177.760 175.800 0.053 0.000 1.090 340 F CA 1.280 59.215 58.000 -0.109 0.000 1.293 340 F CB -1.048 37.722 39.000 -0.383 0.000 1.013 340 F HN 0.117 nan 8.300 nan 0.000 0.486 341 D N -0.289 120.323 120.400 0.354 0.000 2.144 341 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 341 D C 2.453 178.865 176.300 0.186 0.000 0.984 341 D CA 0.911 55.091 54.000 0.301 0.000 0.834 341 D CB -0.259 40.666 40.800 0.208 0.000 0.955 341 D HN 0.229 nan 8.370 nan 0.000 0.465 342 R N -0.028 120.555 120.500 0.138 0.000 2.066 342 R HA 0.038 4.377 4.340 -0.002 0.000 0.232 342 R C 2.545 178.904 176.300 0.099 0.000 1.131 342 R CA 0.530 56.688 56.100 0.096 0.000 0.955 342 R CB -0.382 29.958 30.300 0.067 0.000 0.851 342 R HN 0.204 nan 8.270 nan 0.000 0.432 343 L N 0.312 121.604 121.223 0.115 0.000 2.083 343 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 343 L C 2.380 179.303 176.870 0.088 0.000 1.083 343 L CA 0.787 55.682 54.840 0.091 0.000 0.752 343 L CB -0.305 41.812 42.059 0.096 0.000 0.899 343 L HN 0.162 nan 8.230 nan 0.000 0.433 344 I N -0.088 120.556 120.570 0.123 0.000 2.567 344 I HA -0.261 3.908 4.170 -0.002 0.000 0.257 344 I C 2.168 178.355 176.117 0.116 0.000 1.184 344 I CA 1.598 62.981 61.300 0.138 0.000 1.451 344 I CB -0.199 37.952 38.000 0.251 0.000 1.089 344 I HN 0.120 nan 8.210 nan 0.000 0.441 345 K N -0.192 120.269 120.400 0.102 0.000 2.379 345 K HA 0.220 4.539 4.320 -0.002 0.000 0.194 345 K C 0.471 177.109 176.600 0.062 0.000 1.031 345 K CA 0.263 56.597 56.287 0.079 0.000 1.037 345 K CB 0.292 32.835 32.500 0.072 0.000 0.824 345 K HN 0.243 nan 8.250 nan 0.000 0.516 346 I N 2.576 123.182 120.570 0.059 0.000 2.260 346 I HA 0.058 4.227 4.170 -0.002 0.000 0.297 346 I C -0.700 175.445 176.117 0.047 0.000 1.143 346 I CA -0.354 60.973 61.300 0.045 0.000 1.271 346 I CB -0.297 37.725 38.000 0.036 0.000 1.461 346 I HN 0.066 nan 8.210 nan 0.000 0.530 347 N N 3.414 122.144 118.700 0.049 0.000 2.718 347 N HA 0.126 4.865 4.740 -0.002 0.000 0.260 347 N C 0.011 175.556 175.510 0.058 0.000 1.089 347 N CA -0.351 52.734 53.050 0.059 0.000 1.021 347 N CB 1.327 39.856 38.487 0.069 0.000 1.618 347 N HN 0.176 nan 8.380 nan 0.000 0.554 348 D N 1.804 122.242 120.400 0.063 0.000 2.182 348 D HA -0.027 4.612 4.640 -0.002 0.000 0.201 348 D C 1.712 178.050 176.300 0.064 0.000 0.986 348 D CA 1.618 55.655 54.000 0.061 0.000 0.847 348 D CB -0.163 40.679 40.800 0.069 0.000 0.942 348 D HN 0.735 nan 8.370 nan 0.000 0.467 349 G N -0.794 108.051 108.800 0.075 0.000 2.776 349 G HA2 0.313 4.272 3.960 -0.002 0.000 0.209 349 G HA3 0.313 4.272 3.960 -0.002 0.000 0.209 349 G C 0.729 175.662 174.900 0.055 0.000 1.145 349 G CA 0.610 45.749 45.100 0.066 0.000 0.791 349 G HN 0.596 nan 8.290 nan 0.000 0.530 350 G N -1.812 107.021 108.800 0.055 0.000 2.539 350 G HA2 0.460 4.419 3.960 -0.002 0.000 0.686 350 G HA3 0.460 4.419 3.960 -0.002 0.000 0.686 350 G C -0.138 174.796 174.900 0.058 0.000 1.258 350 G CA -0.413 44.717 45.100 0.050 0.000 0.846 350 G HN 1.204 nan 8.290 nan 0.000 0.647 351 A N 0.399 123.253 122.820 0.057 0.000 2.511 351 A HA 0.618 4.937 4.320 -0.002 0.000 0.242 351 A C 0.792 178.423 177.584 0.078 0.000 1.069 351 A CA 0.501 52.580 52.037 0.069 0.000 0.763 351 A CB 0.229 19.268 19.000 0.066 0.000 1.001 351 A HN 1.381 nan 8.150 nan 0.000 0.498 352 L N 1.510 122.790 121.223 0.096 0.000 2.642 352 L HA 0.572 4.911 4.340 -0.002 0.000 0.229 352 L C 1.108 178.062 176.870 0.140 0.000 1.179 352 L CA 0.685 55.595 54.840 0.117 0.000 0.834 352 L CB 0.858 42.989 42.059 0.120 0.000 1.515 352 L HN 0.908 nan 8.230 nan 0.000 0.512 353 S N -1.429 114.379 115.700 0.180 0.000 2.627 353 S HA 0.797 5.266 4.470 -0.002 0.000 0.283 353 S C -1.230 173.561 174.600 0.317 0.000 1.127 353 S CA -0.697 57.618 58.200 0.191 0.000 0.863 353 S CB 1.786 65.044 63.200 0.097 0.000 1.121 353 S HN 0.545 nan 8.310 nan 0.000 0.479 354 Y N -0.902 119.478 120.300 0.133 0.000 2.588 354 Y HA 0.821 5.370 4.550 -0.002 0.000 0.343 354 Y C -1.010 174.964 175.900 0.123 0.000 1.065 354 Y CA -0.977 57.203 58.100 0.134 0.000 1.038 354 Y CB 1.260 39.749 38.460 0.049 0.000 1.297 354 Y HN 0.949 nan 8.280 nan 0.000 0.467 355 E N 1.469 121.756 120.200 0.146 0.000 2.312 355 E HA 0.654 5.003 4.350 -0.002 0.000 0.267 355 E C -1.524 175.157 176.600 0.135 0.000 0.894 355 E CA -1.169 55.249 56.400 0.030 0.000 0.773 355 E CB 2.348 32.095 29.700 0.078 0.000 1.241 355 E HN 0.586 nan 8.360 nan 0.000 0.432 356 S N 0.545 116.302 115.700 0.095 0.000 2.526 356 S HA 0.301 4.770 4.470 -0.002 0.000 0.293 356 S C -1.288 173.364 174.600 0.086 0.000 1.092 356 S CA -0.695 57.583 58.200 0.130 0.000 0.980 356 S CB 1.390 64.715 63.200 0.209 0.000 1.048 356 S HN 0.604 nan 8.310 nan 0.000 0.483 357 E N 2.539 122.789 120.200 0.083 0.000 2.224 357 E HA 0.420 4.769 4.350 -0.002 0.000 0.265 357 E C -1.181 175.482 176.600 0.104 0.000 0.878 357 E CA -0.591 55.857 56.400 0.080 0.000 0.759 357 E CB 1.412 31.154 29.700 0.070 0.000 1.164 357 E HN 0.506 nan 8.360 nan 0.000 0.414 358 T N 5.375 119.990 114.554 0.102 0.000 2.814 358 T HA 0.175 4.524 4.350 -0.002 0.000 0.297 358 T C 1.139 175.919 174.700 0.133 0.000 0.956 358 T CA -0.124 62.050 62.100 0.123 0.000 1.123 358 T CB 0.598 69.520 68.868 0.091 0.000 0.902 358 T HN 0.516 nan 8.240 nan 0.000 0.528 359 L N 1.911 123.251 121.223 0.195 0.000 2.253 359 L HA 0.305 4.644 4.340 -0.002 0.000 0.205 359 L C 1.088 178.060 176.870 0.170 0.000 1.078 359 L CA 0.505 55.480 54.840 0.225 0.000 0.805 359 L CB 0.190 42.458 42.059 0.349 0.000 0.963 359 L HN 0.567 nan 8.230 nan 0.000 0.459 360 Q N -0.026 119.855 119.800 0.135 0.000 2.403 360 Q HA 0.384 4.723 4.340 -0.002 0.000 0.267 360 Q C -1.923 174.016 176.000 -0.102 0.000 0.991 360 Q CA -0.311 55.455 55.803 -0.062 0.000 0.906 360 Q CB 2.931 31.488 28.738 -0.302 0.000 1.422 360 Q HN -0.155 nan 8.270 nan 0.000 0.400 361 V N 2.381 122.199 119.914 -0.160 0.000 2.357 361 V HA 0.508 4.627 4.120 -0.002 0.000 0.284 361 V C -0.533 175.360 176.094 -0.335 0.000 1.018 361 V CA -0.445 61.741 62.300 -0.191 0.000 0.841 361 V CB 1.562 33.318 31.823 -0.111 0.000 0.991 361 V HN 0.673 nan 8.190 nan 0.000 0.437 362 S N 7.110 122.500 115.700 -0.517 0.000 2.532 362 S HA 0.542 5.011 4.470 -0.002 0.000 0.256 362 S C -2.529 171.815 174.600 -0.427 0.000 1.298 362 S CA -1.333 56.483 58.200 -0.640 0.000 1.166 362 S CB 0.992 63.368 63.200 -1.373 0.000 1.022 362 S HN 0.535 nan 8.310 nan 0.000 0.480 363 P HA 0.205 nan 4.420 nan 0.000 0.270 363 P C -0.551 176.641 177.300 -0.179 0.000 1.223 363 P CA -0.258 62.728 63.100 -0.189 0.000 0.785 363 P CB 0.385 31.990 31.700 -0.158 0.000 0.923 364 A N 1.705 124.437 122.820 -0.147 0.000 2.531 364 A HA 0.288 4.607 4.320 -0.002 0.000 0.236 364 A C -0.147 177.324 177.584 -0.187 0.000 1.062 364 A CA 0.268 52.212 52.037 -0.155 0.000 0.760 364 A CB -0.386 18.520 19.000 -0.157 0.000 0.995 364 A HN 0.361 nan 8.150 nan 0.000 0.501 365 V N 3.147 122.919 119.914 -0.237 0.000 2.540 365 V HA 0.274 4.393 4.120 -0.002 0.000 0.302 365 V C -0.199 175.657 176.094 -0.397 0.000 1.035 365 V CA -0.748 61.367 62.300 -0.308 0.000 0.873 365 V CB 1.833 33.430 31.823 -0.377 0.000 0.992 365 V HN 0.973 nan 8.190 nan 0.000 0.428 366 N N 3.673 122.191 118.700 -0.303 0.000 2.419 366 N HA 0.590 5.329 4.740 -0.002 0.000 0.277 366 N C -0.933 174.465 175.510 -0.187 0.000 1.006 366 N CA -0.558 52.337 53.050 -0.258 0.000 0.923 366 N CB 1.199 39.595 38.487 -0.153 0.000 1.140 366 N HN 0.422 nan 8.380 nan 0.000 0.488 367 F N 0.925 120.847 119.950 -0.046 0.000 2.399 367 F HA 0.116 4.642 4.527 -0.002 0.000 0.313 367 F C 1.378 177.156 175.800 -0.036 0.000 1.202 367 F CA -0.270 57.708 58.000 -0.037 0.000 1.192 367 F CB 0.311 39.287 39.000 -0.041 0.000 1.256 367 F HN 0.391 nan 8.300 nan 0.000 0.558 368 H N 2.306 121.467 119.070 0.152 0.000 2.646 368 H HA 0.076 4.631 4.556 -0.002 0.000 0.325 368 H C 0.906 176.246 175.328 0.020 0.000 1.075 368 H CA -0.005 56.067 56.048 0.041 0.000 1.421 368 H CB 1.073 30.827 29.762 -0.013 0.000 1.461 368 H HN 0.595 nan 8.280 nan 0.000 0.525 369 E N 3.679 123.915 120.200 0.059 0.000 2.160 369 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 369 E C 2.169 178.876 176.600 0.177 0.000 0.991 369 E CA 0.637 57.099 56.400 0.103 0.000 0.810 369 E CB 0.144 29.859 29.700 0.025 0.000 0.742 369 E HN 0.448 nan 8.360 nan 0.000 0.466 370 V N 0.956 121.080 119.914 0.350 0.000 2.255 370 V HA -0.321 3.798 4.120 -0.002 0.000 0.247 370 V C 2.573 178.709 176.094 0.071 0.000 1.051 370 V CA 1.907 64.282 62.300 0.125 0.000 1.018 370 V CB -0.581 31.242 31.823 0.000 0.000 0.641 370 V HN 0.350 nan 8.190 nan 0.000 0.445 371 C N -0.490 118.811 119.300 0.001 0.000 2.466 371 C HA -0.029 4.430 4.460 -0.002 0.000 0.278 371 C C 2.557 177.592 174.990 0.073 0.000 1.288 371 C CA 0.555 59.526 59.018 -0.079 0.000 1.722 371 C CB -0.922 26.541 27.740 -0.462 0.000 2.017 371 C HN 0.532 nan 8.230 nan 0.000 0.488 372 I N 1.107 121.712 120.570 0.059 0.000 2.208 372 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 372 I C 2.630 178.802 176.117 0.092 0.000 1.097 372 I CA 1.737 63.080 61.300 0.072 0.000 1.363 372 I CB -0.481 37.566 38.000 0.080 0.000 1.051 372 I HN 0.304 nan 8.210 nan 0.000 0.413 373 E N 0.687 120.946 120.200 0.098 0.000 2.051 373 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 373 E C 2.245 178.912 176.600 0.111 0.000 0.991 373 E CA 1.752 58.210 56.400 0.098 0.000 0.799 373 E CB -0.319 29.423 29.700 0.069 0.000 0.748 373 E HN 0.483 nan 8.360 nan 0.000 0.449 374 C N -0.671 118.717 119.300 0.146 0.000 2.429 374 C HA -0.057 4.402 4.460 -0.002 0.000 0.277 374 C C 2.681 177.734 174.990 0.105 0.000 1.262 374 C CA 0.744 59.859 59.018 0.163 0.000 1.733 374 C CB -0.840 27.082 27.740 0.304 0.000 2.010 374 C HN 0.297 nan 8.230 nan 0.000 0.483 375 V N 0.781 120.773 119.914 0.129 0.000 2.295 375 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 375 V C 2.495 178.583 176.094 -0.011 0.000 1.049 375 V CA 2.407 64.733 62.300 0.043 0.000 1.024 375 V CB -0.853 31.000 31.823 0.050 0.000 0.648 375 V HN 0.554 nan 8.190 nan 0.000 0.447 376 S N -0.394 115.321 115.700 0.026 0.000 2.359 376 S HA -0.226 4.243 4.470 -0.002 0.000 0.224 376 S C 2.091 176.757 174.600 0.110 0.000 1.035 376 S CA 1.664 59.883 58.200 0.032 0.000 1.018 376 S CB -0.351 62.961 63.200 0.187 0.000 0.876 376 S HN 0.518 nan 8.310 nan 0.000 0.448 377 R N 0.781 121.366 120.500 0.141 0.000 2.091 377 R HA -0.073 4.266 4.340 -0.002 0.000 0.238 377 R C 2.764 179.123 176.300 0.099 0.000 1.136 377 R CA 1.476 57.666 56.100 0.149 0.000 0.959 377 R CB -0.640 29.727 30.300 0.110 0.000 0.856 377 R HN 0.357 nan 8.270 nan 0.000 0.437 378 S N 0.339 116.061 115.700 0.038 0.000 2.359 378 S HA -0.176 4.293 4.470 -0.002 0.000 0.224 378 S C 2.055 176.669 174.600 0.023 0.000 1.035 378 S CA 1.380 59.583 58.200 0.004 0.000 1.018 378 S CB -0.159 63.014 63.200 -0.046 0.000 0.876 378 S HN 0.449 nan 8.310 nan 0.000 0.448 379 A N 0.374 123.171 122.820 -0.039 0.000 1.858 379 A HA 0.069 4.388 4.320 -0.002 0.000 0.216 379 A C 1.953 179.542 177.584 0.008 0.000 1.190 379 A CA 1.494 53.490 52.037 -0.069 0.000 0.617 379 A CB -1.130 17.648 19.000 -0.371 0.000 0.827 379 A HN 0.656 nan 8.150 nan 0.000 0.443 380 F N -0.076 119.944 119.950 0.117 0.000 2.407 380 F HA 0.001 4.527 4.527 -0.002 0.000 0.299 380 F C 2.621 178.458 175.800 0.062 0.000 1.097 380 F CA 0.451 58.508 58.000 0.095 0.000 1.422 380 F CB 0.023 39.061 39.000 0.063 0.000 1.067 380 F HN 0.279 nan 8.300 nan 0.000 0.539 381 A N -0.454 122.481 122.820 0.191 0.000 2.066 381 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 381 A C 1.901 179.489 177.584 0.006 0.000 1.157 381 A CA 1.190 53.280 52.037 0.088 0.000 0.670 381 A CB -0.288 18.745 19.000 0.055 0.000 0.804 381 A HN 0.466 nan 8.150 nan 0.000 0.453 382 Q N -2.556 117.230 119.800 -0.023 0.000 2.245 382 Q HA 0.349 4.688 4.340 -0.002 0.000 0.236 382 Q C -1.022 174.595 176.000 -0.638 0.000 0.842 382 Q CA -0.037 55.585 55.803 -0.301 0.000 0.945 382 Q CB 0.911 29.450 28.738 -0.332 0.000 1.122 382 Q HN 0.578 nan 8.270 nan 0.000 0.506 383 F N 0.517 120.484 119.950 0.027 0.000 2.599 383 F HA 0.389 4.915 4.527 -0.002 0.000 0.311 383 F C -0.216 175.644 175.800 0.101 0.000 1.076 383 F CA -1.235 56.786 58.000 0.035 0.000 0.937 383 F CB 1.504 40.498 39.000 -0.010 0.000 1.282 383 F HN -0.376 nan 8.300 nan 0.000 0.460 384 K N 1.130 121.692 120.400 0.269 0.000 2.319 384 K HA 0.110 4.429 4.320 -0.002 0.000 0.265 384 K C 1.048 177.812 176.600 0.274 0.000 1.000 384 K CA -0.391 56.023 56.287 0.213 0.000 0.943 384 K CB 0.727 33.311 32.500 0.140 0.000 0.950 384 K HN 0.568 nan 8.250 nan 0.000 0.485 385 K N 1.488 122.038 120.400 0.250 0.000 2.113 385 K HA -0.250 4.069 4.320 -0.002 0.000 0.208 385 K C 1.046 177.789 176.600 0.239 0.000 1.047 385 K CA 1.704 58.167 56.287 0.293 0.000 0.928 385 K CB 0.060 32.612 32.500 0.086 0.000 0.716 385 K HN 0.588 nan 8.250 nan 0.000 0.446 386 D N 0.286 120.775 120.400 0.148 0.000 2.371 386 D HA -0.078 4.561 4.640 -0.002 0.000 0.221 386 D C 0.971 177.324 176.300 0.088 0.000 0.986 386 D CA 0.691 54.753 54.000 0.103 0.000 0.899 386 D CB 0.347 41.190 40.800 0.072 0.000 0.902 386 D HN 0.373 nan 8.370 nan 0.000 0.530 387 Q N -0.421 119.443 119.800 0.107 0.000 2.319 387 Q HA 0.124 4.463 4.340 -0.002 0.000 0.202 387 Q C -0.243 175.737 176.000 -0.032 0.000 0.896 387 Q CA 0.058 55.889 55.803 0.047 0.000 0.942 387 Q CB 1.811 30.608 28.738 0.097 0.000 1.083 387 Q HN 0.013 nan 8.270 nan 0.000 0.510 388 V N 0.741 120.665 119.914 0.018 0.000 2.656 388 V HA 0.498 4.617 4.120 -0.002 0.000 0.307 388 V C -0.487 175.613 176.094 0.010 0.000 1.051 388 V CA -0.887 61.370 62.300 -0.072 0.000 0.893 388 V CB 2.312 33.990 31.823 -0.242 0.000 0.999 388 V HN 0.058 nan 8.190 nan 0.000 0.426 389 R N 2.518 122.999 120.500 -0.032 0.000 2.604 389 R HA 0.435 4.774 4.340 -0.002 0.000 0.281 389 R C -0.997 175.305 176.300 0.002 0.000 1.020 389 R CA -0.646 55.463 56.100 0.014 0.000 0.899 389 R CB 2.263 32.565 30.300 0.003 0.000 1.205 389 R HN 0.828 nan 8.270 nan 0.000 0.450 390 Q N 2.890 122.713 119.800 0.039 0.000 2.352 390 Q HA 0.361 4.700 4.340 -0.002 0.000 0.260 390 Q C -0.398 175.619 176.000 0.028 0.000 0.976 390 Q CA 0.263 56.089 55.803 0.038 0.000 0.881 390 Q CB 1.386 30.169 28.738 0.074 0.000 1.235 390 Q HN 0.489 nan 8.270 nan 0.000 0.419 391 I N 1.974 122.554 120.570 0.017 0.000 2.841 391 I HA 0.371 4.540 4.170 -0.002 0.000 0.298 391 I C -1.593 174.551 176.117 0.044 0.000 1.304 391 I CA -0.811 60.478 61.300 -0.018 0.000 1.019 391 I CB 1.512 39.500 38.000 -0.020 0.000 1.282 391 I HN 0.757 nan 8.210 nan 0.000 0.432 392 W N 4.438 125.758 121.300 0.034 0.000 2.516 392 W HA 0.639 5.298 4.660 -0.002 0.000 0.343 392 W C -0.820 175.774 176.519 0.125 0.000 1.094 392 W CA -1.003 56.357 57.345 0.025 0.000 1.250 392 W CB 1.013 30.470 29.460 -0.006 0.000 1.308 392 W HN 0.499 nan 8.180 nan 0.000 0.588 393 S N 0.675 116.650 115.700 0.458 0.000 2.513 393 S HA 0.398 4.867 4.470 -0.002 0.000 0.276 393 S C 1.034 175.939 174.600 0.508 0.000 1.254 393 S CA 0.214 58.718 58.200 0.506 0.000 1.053 393 S CB 0.988 64.554 63.200 0.609 0.000 0.958 393 S HN 0.687 nan 8.310 nan 0.000 0.491 394 G N 3.120 112.096 108.800 0.293 0.000 2.551 394 G HA2 0.376 4.335 3.960 -0.002 0.000 0.216 394 G HA3 0.376 4.335 3.960 -0.002 0.000 0.216 394 G C 0.429 175.399 174.900 0.116 0.000 1.137 394 G CA 0.429 45.686 45.100 0.262 0.000 0.798 394 G HN 0.977 nan 8.290 nan 0.000 0.536 395 A N -0.106 122.742 122.820 0.046 0.000 2.306 395 A HA 0.733 5.052 4.320 -0.002 0.000 0.330 395 A C 0.648 178.056 177.584 -0.292 0.000 1.146 395 A CA 0.080 51.997 52.037 -0.199 0.000 0.827 395 A CB 0.912 19.731 19.000 -0.302 0.000 1.178 395 A HN 0.475 nan 8.150 nan 0.000 0.490 396 G N 0.534 109.127 108.800 -0.344 0.000 2.467 396 G HA2 0.535 4.494 3.960 -0.002 0.000 0.257 396 G HA3 0.535 4.494 3.960 -0.002 0.000 0.257 396 G C -0.369 174.254 174.900 -0.462 0.000 1.227 396 G CA -0.139 44.889 45.100 -0.121 0.000 0.835 396 G HN 0.757 nan 8.290 nan 0.000 0.556 397 H N 0.050 119.172 119.070 0.088 0.000 2.985 397 H HA 0.206 4.760 4.556 -0.002 0.000 0.360 397 H C 0.110 175.430 175.328 -0.012 0.000 1.221 397 H CA -0.715 55.369 56.048 0.059 0.000 1.121 397 H CB 2.277 32.105 29.762 0.111 0.000 1.854 397 H HN 0.463 nan 8.280 nan 0.000 0.551 398 D N 0.425 120.859 120.400 0.057 0.000 2.221 398 D HA -0.102 4.537 4.640 -0.002 0.000 0.204 398 D C 1.455 177.548 176.300 -0.344 0.000 0.982 398 D CA 1.086 54.897 54.000 -0.315 0.000 0.857 398 D CB 0.156 40.582 40.800 -0.623 0.000 0.934 398 D HN 0.301 nan 8.370 nan 0.000 0.475 399 S N 0.099 115.778 115.700 -0.035 0.000 2.419 399 S HA -0.148 4.321 4.470 -0.002 0.000 0.235 399 S C 2.212 176.915 174.600 0.172 0.000 1.019 399 S CA 0.445 58.670 58.200 0.041 0.000 0.982 399 S CB -0.221 63.043 63.200 0.106 0.000 0.789 399 S HN 0.410 nan 8.310 nan 0.000 0.490 400 C N 1.448 120.847 119.300 0.165 0.000 2.411 400 C HA -0.048 4.411 4.460 -0.002 0.000 0.279 400 C C 2.710 177.671 174.990 -0.047 0.000 1.288 400 C CA 0.455 59.516 59.018 0.072 0.000 1.764 400 C CB -1.019 26.729 27.740 0.014 0.000 1.974 400 C HN 0.558 nan 8.230 nan 0.000 0.498 401 Q N 0.177 119.904 119.800 -0.122 0.000 2.302 401 Q HA -0.048 4.291 4.340 -0.002 0.000 0.202 401 Q C 2.326 178.288 176.000 -0.064 0.000 0.936 401 Q CA 1.828 57.553 55.803 -0.130 0.000 0.886 401 Q CB -0.816 27.819 28.738 -0.172 0.000 0.986 401 Q HN 0.875 nan 8.270 nan 0.000 0.487 402 T N -1.788 112.691 114.554 -0.126 0.000 3.014 402 T HA 0.146 4.495 4.350 -0.002 0.000 0.263 402 T C 2.010 176.736 174.700 0.044 0.000 1.078 402 T CA 0.838 62.962 62.100 0.040 0.000 1.135 402 T CB -0.111 68.619 68.868 -0.230 0.000 0.895 402 T HN 0.151 nan 8.240 nan 0.000 0.480 403 A N 3.188 126.017 122.820 0.014 0.000 1.917 403 A HA 0.004 4.323 4.320 -0.002 0.000 0.219 403 A C 0.434 177.985 177.584 -0.055 0.000 1.182 403 A CA 1.528 53.600 52.037 0.059 0.000 0.633 403 A CB -1.754 17.351 19.000 0.176 0.000 0.819 403 A HN 0.516 nan 8.150 nan 0.000 0.448 404 P HA -0.099 nan 4.420 nan 0.000 0.225 404 P C 0.794 177.834 177.300 -0.434 0.000 1.148 404 P CA 1.280 64.139 63.100 -0.402 0.000 0.779 404 P CB -0.061 31.241 31.700 -0.664 0.000 0.780 405 H N -2.051 116.942 119.070 -0.128 0.000 2.594 405 H HA 0.237 4.792 4.556 -0.001 0.000 0.274 405 H C 0.918 176.236 175.328 -0.016 0.000 0.982 405 H CA 0.499 56.430 56.048 -0.194 0.000 1.228 405 H CB 0.238 29.687 29.762 -0.523 0.000 1.447 405 H HN -0.007 nan 8.280 nan 0.000 0.485 406 V N -1.234 118.775 119.914 0.158 0.000 2.962 406 V HA 0.545 4.664 4.120 -0.002 0.000 0.313 406 V C -2.938 173.166 176.094 0.018 0.000 1.099 406 V CA -2.901 59.471 62.300 0.119 0.000 0.971 406 V CB 2.774 34.722 31.823 0.208 0.000 1.028 406 V HN -0.199 nan 8.190 nan 0.000 0.430 407 P HA 0.303 nan 4.420 nan 0.000 0.261 407 P C -0.424 176.715 177.300 -0.269 0.000 1.183 407 P CA 0.808 63.729 63.100 -0.297 0.000 0.761 407 P CB 0.263 31.642 31.700 -0.536 0.000 0.785 408 T N 1.730 116.181 114.554 -0.172 0.000 2.933 408 T HA 0.644 4.993 4.350 -0.002 0.000 0.305 408 T C -0.613 173.810 174.700 -0.462 0.000 1.092 408 T CA -0.573 61.347 62.100 -0.300 0.000 1.008 408 T CB 1.501 70.314 68.868 -0.092 0.000 1.102 408 T HN 0.446 nan 8.240 nan 0.000 0.469 409 S N 2.285 117.537 115.700 -0.747 0.000 2.672 409 S HA 0.850 5.319 4.470 -0.002 0.000 0.271 409 S C -1.587 172.566 174.600 -0.746 0.000 1.171 409 S CA -0.994 56.630 58.200 -0.961 0.000 0.817 409 S CB 1.309 64.276 63.200 -0.389 0.000 1.150 409 S HN 0.609 nan 8.310 nan 0.000 0.478 410 M N 0.664 119.898 119.600 -0.610 0.000 2.658 410 M HA 0.612 5.091 4.480 -0.002 0.000 0.295 410 M C -1.462 174.694 176.300 -0.241 0.000 1.248 410 M CA -0.641 54.439 55.300 -0.367 0.000 0.843 410 M CB 2.162 34.514 32.600 -0.414 0.000 1.749 410 M HN 0.647 nan 8.290 nan 0.000 0.464 411 I N 0.822 121.308 120.570 -0.141 0.000 2.465 411 I HA 0.473 4.642 4.170 -0.002 0.000 0.291 411 I C -1.346 174.824 176.117 0.088 0.000 1.014 411 I CA -0.267 60.987 61.300 -0.077 0.000 1.093 411 I CB 1.686 39.665 38.000 -0.035 0.000 1.267 411 I HN 0.515 nan 8.210 nan 0.000 0.431 412 F N 5.942 125.857 119.950 -0.059 0.000 2.458 412 F HA 0.633 5.159 4.527 -0.002 0.000 0.330 412 F C 0.253 175.997 175.800 -0.092 0.000 1.082 412 F CA -1.122 56.848 58.000 -0.051 0.000 0.995 412 F CB 2.040 41.014 39.000 -0.044 0.000 1.170 412 F HN 0.323 nan 8.300 nan 0.000 0.478 413 I N 0.561 121.177 120.570 0.077 0.000 2.797 413 I HA 0.622 4.791 4.170 -0.002 0.000 0.307 413 I C -2.889 173.160 176.117 -0.113 0.000 1.033 413 I CA -3.026 58.239 61.300 -0.057 0.000 1.071 413 I CB 1.639 39.581 38.000 -0.097 0.000 1.255 413 I HN 0.195 nan 8.210 nan 0.000 0.445 414 P HA 0.107 nan 4.420 nan 0.000 0.268 414 P C -0.954 176.244 177.300 -0.169 0.000 1.208 414 P CA -0.004 63.016 63.100 -0.133 0.000 0.777 414 P CB 0.606 32.240 31.700 -0.110 0.000 0.875 415 S N 1.474 117.086 115.700 -0.148 0.000 2.478 415 S HA 0.241 4.710 4.470 -0.002 0.000 0.312 415 S C -0.281 174.280 174.600 -0.066 0.000 1.094 415 S CA -0.827 57.294 58.200 -0.132 0.000 1.081 415 S CB 0.706 63.829 63.200 -0.128 0.000 1.007 415 S HN 0.314 nan 8.310 nan 0.000 0.475 416 K N 2.234 122.628 120.400 -0.010 0.000 2.472 416 K HA -0.043 4.276 4.320 -0.002 0.000 0.280 416 K C -0.407 176.209 176.600 0.027 0.000 1.028 416 K CA 0.504 56.825 56.287 0.056 0.000 1.045 416 K CB 0.081 32.699 32.500 0.196 0.000 0.902 416 K HN 0.613 nan 8.250 nan 0.000 0.478 417 D N 2.885 123.286 120.400 0.002 0.000 3.070 417 D HA -0.198 4.441 4.640 -0.002 0.000 0.220 417 D C 0.622 176.902 176.300 -0.033 0.000 1.176 417 D CA 1.615 55.605 54.000 -0.018 0.000 0.924 417 D CB -1.352 39.436 40.800 -0.019 0.000 1.124 417 D HN 1.026 nan 8.370 nan 0.000 0.411 418 G N -0.605 108.170 108.800 -0.043 0.000 2.203 418 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.263 418 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.263 418 G C 0.065 174.931 174.900 -0.057 0.000 1.012 418 G CA 0.542 45.603 45.100 -0.065 0.000 0.749 418 G HN 0.530 nan 8.290 nan 0.000 0.512 419 L N 0.922 122.130 121.223 -0.026 0.000 2.292 419 L HA 0.847 5.186 4.340 -0.002 0.000 0.284 419 L C 0.205 177.085 176.870 0.018 0.000 1.065 419 L CA 0.223 55.060 54.840 -0.004 0.000 0.806 419 L CB 1.745 43.818 42.059 0.023 0.000 1.175 419 L HN 0.297 nan 8.230 nan 0.000 0.431 420 S N 2.755 118.460 115.700 0.008 0.000 2.671 420 S HA 0.467 4.936 4.470 -0.002 0.000 0.277 420 S C -0.664 174.003 174.600 0.111 0.000 1.165 420 S CA -0.436 57.795 58.200 0.051 0.000 0.822 420 S CB 0.559 63.744 63.200 -0.026 0.000 1.150 420 S HN 0.848 nan 8.310 nan 0.000 0.479 421 H N 0.439 119.531 119.070 0.036 0.000 2.756 421 H HA -0.142 4.413 4.556 -0.002 0.000 0.315 421 H C -0.367 174.940 175.328 -0.035 0.000 1.210 421 H CA 0.873 56.922 56.048 0.002 0.000 1.150 421 H CB -1.117 28.631 29.762 -0.023 0.000 1.463 421 H HN 0.450 nan 8.280 nan 0.000 0.427 422 N N -0.590 118.171 118.700 0.101 0.000 2.555 422 N HA 0.007 4.746 4.740 -0.002 0.000 0.265 422 N C 0.550 176.133 175.510 0.121 0.000 1.135 422 N CA -0.543 52.526 53.050 0.032 0.000 0.925 422 N CB 0.927 39.454 38.487 0.066 0.000 1.662 422 N HN 0.116 nan 8.380 nan 0.000 0.489 423 Y N 1.113 121.451 120.300 0.063 0.000 2.181 423 Y HA -0.262 4.286 4.550 -0.002 0.000 0.284 423 Y C 0.874 176.732 175.900 -0.071 0.000 1.179 423 Y CA 1.383 59.468 58.100 -0.025 0.000 1.179 423 Y CB 0.002 38.367 38.460 -0.158 0.000 0.973 423 Y HN 0.567 nan 8.280 nan 0.000 0.519 424 Y N 0.328 120.667 120.300 0.065 0.000 2.471 424 Y HA 0.024 4.573 4.550 -0.002 0.000 0.286 424 Y C 0.924 176.928 175.900 0.172 0.000 1.188 424 Y CA -0.342 57.737 58.100 -0.036 0.000 1.286 424 Y CB -0.416 37.871 38.460 -0.288 0.000 1.072 424 Y HN 0.051 nan 8.280 nan 0.000 0.517 425 E N 0.951 121.340 120.200 0.316 0.000 2.608 425 E HA -0.141 4.208 4.350 -0.002 0.000 0.259 425 E C -1.341 175.522 176.600 0.440 0.000 0.951 425 E CA 0.412 56.994 56.400 0.303 0.000 0.945 425 E CB 0.254 30.121 29.700 0.277 0.000 0.916 425 E HN 0.332 nan 8.360 nan 0.000 0.477 426 Y N 2.283 122.629 120.300 0.076 0.000 2.482 426 Y HA 0.320 4.869 4.550 -0.002 0.000 0.334 426 Y C -1.446 174.232 175.900 -0.370 0.000 1.091 426 Y CA -0.557 57.483 58.100 -0.100 0.000 1.027 426 Y CB 1.938 40.448 38.460 0.084 0.000 1.306 426 Y HN 0.417 nan 8.280 nan 0.000 0.446 427 S N 3.025 117.850 115.700 -1.458 0.000 2.538 427 S HA 0.523 4.992 4.470 -0.002 0.000 0.288 427 S C -0.995 172.767 174.600 -1.397 0.000 1.108 427 S CA -0.843 56.669 58.200 -1.147 0.000 0.971 427 S CB 1.466 64.165 63.200 -0.835 0.000 1.041 427 S HN 0.776 nan 8.310 nan 0.000 0.483 428 S N 2.516 117.705 115.700 -0.852 0.000 2.603 428 S HA 0.331 4.800 4.470 -0.002 0.000 0.268 428 S C -2.072 172.347 174.600 -0.301 0.000 1.317 428 S CA -0.874 57.026 58.200 -0.501 0.000 1.012 428 S CB 0.303 63.427 63.200 -0.126 0.000 0.926 428 S HN 0.344 nan 8.310 nan 0.000 0.539 429 P HA -0.161 nan 4.420 nan 0.000 0.216 429 P C 1.444 178.712 177.300 -0.054 0.000 1.153 429 P CA 1.461 64.513 63.100 -0.080 0.000 0.858 429 P CB 0.046 31.728 31.700 -0.030 0.000 0.789 430 E N -0.018 120.159 120.200 -0.039 0.000 2.051 430 E HA -0.231 4.118 4.350 -0.002 0.000 0.192 430 E C 1.840 178.433 176.600 -0.011 0.000 0.991 430 E CA 1.190 57.588 56.400 -0.004 0.000 0.799 430 E CB -0.234 29.473 29.700 0.012 0.000 0.748 430 E HN 0.269 nan 8.360 nan 0.000 0.449 431 E N 0.336 120.494 120.200 -0.070 0.000 2.085 431 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 431 E C 2.190 178.738 176.600 -0.086 0.000 0.994 431 E CA 1.280 57.620 56.400 -0.099 0.000 0.801 431 E CB -0.097 29.502 29.700 -0.169 0.000 0.743 431 E HN 0.363 nan 8.360 nan 0.000 0.453 432 I N 0.861 121.369 120.570 -0.103 0.000 2.142 432 I HA -0.293 3.876 4.170 -0.002 0.000 0.240 432 I C 2.593 178.731 176.117 0.035 0.000 1.078 432 I CA 1.339 62.606 61.300 -0.056 0.000 1.343 432 I CB -0.159 37.798 38.000 -0.072 0.000 1.046 432 I HN 0.111 nan 8.210 nan 0.000 0.405 433 E N 1.002 121.231 120.200 0.048 0.000 2.077 433 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 433 E C 1.947 178.658 176.600 0.185 0.000 0.989 433 E CA 1.404 57.881 56.400 0.128 0.000 0.800 433 E CB 0.079 29.833 29.700 0.090 0.000 0.746 433 E HN 0.375 nan 8.360 nan 0.000 0.452 434 N N -0.044 118.746 118.700 0.150 0.000 2.104 434 N HA -0.138 4.601 4.740 -0.002 0.000 0.190 434 N C 1.738 177.319 175.510 0.118 0.000 1.024 434 N CA 1.406 54.591 53.050 0.225 0.000 0.853 434 N CB -0.834 37.730 38.487 0.130 0.000 1.008 434 N HN 0.310 nan 8.380 nan 0.000 0.424 435 G N -0.059 108.767 108.800 0.043 0.000 2.402 435 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.216 435 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.216 435 G C 1.412 176.346 174.900 0.057 0.000 1.162 435 G CA 0.290 45.399 45.100 0.015 0.000 0.777 435 G HN 0.298 nan 8.290 nan 0.000 0.539 436 F N 1.744 121.678 119.950 -0.025 0.000 2.095 436 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 436 F C 2.615 178.393 175.800 -0.038 0.000 1.104 436 F CA 1.808 59.784 58.000 -0.040 0.000 1.232 436 F CB -0.249 38.726 39.000 -0.041 0.000 0.987 436 F HN 0.045 nan 8.300 nan 0.000 0.475 437 K N -0.094 120.186 120.400 -0.200 0.000 2.074 437 K HA -0.166 4.153 4.320 -0.002 0.000 0.209 437 K C 2.028 178.501 176.600 -0.211 0.000 1.048 437 K CA 1.781 57.916 56.287 -0.253 0.000 0.926 437 K CB -0.585 31.909 32.500 -0.009 0.000 0.713 437 K HN 0.225 nan 8.250 nan 0.000 0.444 438 V N 1.417 121.282 119.914 -0.080 0.000 2.358 438 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 438 V C 2.149 178.137 176.094 -0.176 0.000 1.047 438 V CA 1.402 63.657 62.300 -0.075 0.000 1.035 438 V CB -0.380 31.420 31.823 -0.039 0.000 0.658 438 V HN 0.269 nan 8.190 nan 0.000 0.452 439 L N -0.101 120.994 121.223 -0.214 0.000 2.017 439 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 439 L C 2.229 178.881 176.870 -0.362 0.000 1.073 439 L CA 1.985 56.673 54.840 -0.253 0.000 0.745 439 L CB -0.707 41.252 42.059 -0.166 0.000 0.894 439 L HN 0.290 nan 8.230 nan 0.000 0.432 440 L N -0.434 120.484 121.223 -0.508 0.000 1.989 440 L HA -0.250 4.089 4.340 -0.002 0.000 0.211 440 L C 2.554 179.236 176.870 -0.314 0.000 1.071 440 L CA 2.242 56.772 54.840 -0.517 0.000 0.749 440 L CB -0.982 40.607 42.059 -0.783 0.000 0.890 440 L HN 0.492 nan 8.230 nan 0.000 0.431 441 Q N -0.496 119.142 119.800 -0.269 0.000 2.167 441 Q HA -0.039 4.301 4.340 -0.002 0.000 0.202 441 Q C 2.100 178.006 176.000 -0.157 0.000 0.970 441 Q CA 1.705 57.407 55.803 -0.168 0.000 0.855 441 Q CB -0.403 28.261 28.738 -0.124 0.000 0.911 441 Q HN 0.623 nan 8.270 nan 0.000 0.438 442 A N 0.107 122.784 122.820 -0.237 0.000 1.902 442 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 442 A C 2.100 179.381 177.584 -0.506 0.000 1.181 442 A CA 1.485 53.321 52.037 -0.335 0.000 0.623 442 A CB -0.703 18.042 19.000 -0.426 0.000 0.818 442 A HN 0.452 nan 8.150 nan 0.000 0.443 443 I N 0.022 120.278 120.570 -0.523 0.000 2.226 443 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 443 I C 2.211 178.328 176.117 -0.001 0.000 1.100 443 I CA 0.854 61.952 61.300 -0.337 0.000 1.374 443 I CB -0.242 37.646 38.000 -0.187 0.000 1.057 443 I HN 0.266 nan 8.210 nan 0.000 0.413 444 I N 0.923 121.499 120.570 0.011 0.000 2.163 444 I HA -0.302 3.867 4.170 -0.002 0.000 0.243 444 I C 2.232 178.413 176.117 0.106 0.000 1.085 444 I CA 1.686 63.039 61.300 0.089 0.000 1.347 444 I CB -1.533 36.477 38.000 0.016 0.000 1.044 444 I HN 0.344 nan 8.210 nan 0.000 0.408 445 N N 0.461 119.200 118.700 0.065 0.000 2.069 445 N HA -0.252 4.487 4.740 -0.002 0.000 0.191 445 N C 1.912 177.546 175.510 0.205 0.000 1.031 445 N CA 1.364 54.481 53.050 0.112 0.000 0.852 445 N CB -0.736 37.801 38.487 0.082 0.000 1.018 445 N HN 0.389 nan 8.380 nan 0.000 0.423 446 Y N 1.459 121.829 120.300 0.116 0.000 2.200 446 Y HA -0.164 4.385 4.550 -0.002 0.000 0.290 446 Y C 2.160 178.224 175.900 0.272 0.000 1.137 446 Y CA 1.618 59.871 58.100 0.255 0.000 1.163 446 Y CB -0.534 38.139 38.460 0.355 0.000 0.988 446 Y HN 0.047 nan 8.280 nan 0.000 0.518 447 D N -0.511 120.027 120.400 0.229 0.000 2.149 447 D HA -0.205 4.434 4.640 -0.002 0.000 0.198 447 D C 1.696 178.068 176.300 0.120 0.000 0.990 447 D CA 1.680 55.788 54.000 0.181 0.000 0.839 447 D CB -0.179 40.765 40.800 0.241 0.000 0.948 447 D HN 0.273 nan 8.370 nan 0.000 0.460 448 N N -0.884 117.891 118.700 0.124 0.000 2.188 448 N HA -0.175 4.564 4.740 -0.002 0.000 0.184 448 N C 1.511 177.070 175.510 0.081 0.000 1.018 448 N CA 0.766 53.878 53.050 0.103 0.000 0.858 448 N CB -0.599 37.959 38.487 0.118 0.000 0.989 448 N HN 0.438 nan 8.380 nan 0.000 0.426 449 Y N 1.997 122.267 120.300 -0.050 0.000 2.181 449 Y HA -0.114 4.435 4.550 -0.002 0.000 0.288 449 Y C 2.194 177.997 175.900 -0.162 0.000 1.146 449 Y CA 1.445 59.491 58.100 -0.089 0.000 1.164 449 Y CB -0.004 38.400 38.460 -0.094 0.000 0.982 449 Y HN -0.071 nan 8.280 nan 0.000 0.515 450 R N -0.307 119.926 120.500 -0.445 0.000 2.117 450 R HA -0.175 4.164 4.340 -0.002 0.000 0.243 450 R C 2.133 178.246 176.300 -0.312 0.000 1.143 450 R CA 1.591 57.361 56.100 -0.550 0.000 0.968 450 R CB -0.692 29.276 30.300 -0.553 0.000 0.863 450 R HN 0.303 nan 8.270 nan 0.000 0.444 451 V N 1.448 121.312 119.914 -0.083 0.000 2.261 451 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 451 V C 2.268 178.157 176.094 -0.342 0.000 1.047 451 V CA 1.899 64.133 62.300 -0.111 0.000 1.015 451 V CB -0.359 31.433 31.823 -0.052 0.000 0.642 451 V HN 0.275 nan 8.190 nan 0.000 0.446 452 I N -0.485 119.964 120.570 -0.202 0.000 2.252 452 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 452 I C 2.728 178.726 176.117 -0.197 0.000 1.102 452 I CA 1.589 62.827 61.300 -0.103 0.000 1.385 452 I CB -0.542 37.456 38.000 -0.004 0.000 1.064 452 I HN 0.230 nan 8.210 nan 0.000 0.414 453 R N 1.464 121.743 120.500 -0.369 0.000 2.103 453 R HA -0.181 4.158 4.340 -0.002 0.000 0.242 453 R C 2.317 178.517 176.300 -0.166 0.000 1.142 453 R CA 1.936 57.847 56.100 -0.315 0.000 0.960 453 R CB -0.600 29.340 30.300 -0.599 0.000 0.858 453 R HN 0.422 nan 8.270 nan 0.000 0.439 454 G N -0.143 108.521 108.800 -0.225 0.000 2.422 454 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.218 454 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.218 454 G C 1.041 175.889 174.900 -0.088 0.000 1.146 454 G CA 0.809 45.826 45.100 -0.137 0.000 0.769 454 G HN 0.393 nan 8.290 nan 0.000 0.547 455 H N -0.305 118.720 119.070 -0.074 0.000 2.389 455 H HA -0.028 4.527 4.556 -0.002 0.000 0.299 455 H C 2.449 177.678 175.328 -0.166 0.000 1.081 455 H CA 1.546 57.540 56.048 -0.091 0.000 1.345 455 H CB -0.136 29.575 29.762 -0.086 0.000 1.393 455 H HN 0.526 nan 8.280 nan 0.000 0.520 456 Q N -0.326 119.360 119.800 -0.191 0.000 2.163 456 Q HA -0.019 4.320 4.340 -0.002 0.000 0.198 456 Q C -0.346 175.271 176.000 -0.638 0.000 0.954 456 Q CA 0.617 56.103 55.803 -0.527 0.000 0.851 456 Q CB 0.414 28.617 28.738 -0.892 0.000 0.928 456 Q HN 0.171 nan 8.270 nan 0.000 0.459 457 F N 1.895 121.846 119.950 0.002 0.000 2.449 457 F HA 0.433 4.959 4.527 -0.002 0.000 0.329 457 F C -2.031 173.766 175.800 -0.005 0.000 1.245 457 F CA -2.494 55.505 58.000 -0.002 0.000 1.193 457 F CB 0.607 39.600 39.000 -0.012 0.000 1.425 457 F HN 0.053 nan 8.300 nan 0.000 0.544 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.152 63.100 0.087 0.000 0.800 458 P CB 0.000 31.741 31.700 0.069 0.000 0.726