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 3fe1_1_B DATA FIRST_RESID -1 DATA SEQUENCE NLYFQSMELA VGIDLGTTYS CVGVFQQGRV EILANDQGNR TTPSYVAFTD DATA SEQUENCE TERLVGDAAK SQAALNPHNT VFDAKRLIGR KFADTTVQSD MKHWPFRVVS DATA SEQUENCE EGGKPKVRVC YRGEDKTFYP EEISSMVLSK MKETAEAYLG QPVKHAVITV DATA SEQUENCE PAYFNDSQRQ ATKDAGAIAG LNVLRIINEP TAAAIAYGLD RRGAGERNVL DATA SEQUENCE IFDLGGGTFD VSVLSIDAGV FEVKATAGDT HLGGEDFDNR LVNHFMEEFR DATA SEQUENCE RKHGKDLSGN KRALRRLRTA CERAKRTLSS STQATLEIDS LFEGVDFYTS DATA SEQUENCE ITRARFEELC SDLFRSTLEP VEKALRDAKL DKAQIHDVVL VGGSTRIPKV DATA SEQUENCE QKLLQDFFNG KELNKSINPD EAVAYGAAVQ AAVLMGD 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.617 175.510 0.178 0.000 1.280 -1 N CA 0.000 53.138 53.050 0.146 0.000 0.885 -1 N CB 0.000 38.545 38.487 0.096 0.000 1.341 0 L N 0.268 121.574 121.223 0.137 0.000 2.042 0 L HA 0.087 4.427 4.340 0.000 0.000 0.210 0 L C 2.259 179.210 176.870 0.135 0.000 1.076 0 L CA 2.722 57.630 54.840 0.113 0.000 0.749 0 L CB -0.693 41.422 42.059 0.094 0.000 0.893 0 L HN 0.697 nan 8.230 nan 0.000 0.432 1 Y N -0.754 119.599 120.300 0.088 0.000 2.070 1 Y HA -0.340 4.210 4.550 0.001 0.000 0.280 1 Y C 2.385 178.356 175.900 0.119 0.000 1.148 1 Y CA 2.114 60.268 58.100 0.090 0.000 1.125 1 Y CB -0.901 37.616 38.460 0.095 0.000 0.975 1 Y HN 0.300 nan 8.280 nan 0.000 0.492 2 F N 1.131 121.037 119.950 -0.073 0.000 2.069 2 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 2 F C 2.465 178.168 175.800 -0.161 0.000 1.113 2 F CA 2.441 60.361 58.000 -0.132 0.000 1.214 2 F CB -0.817 38.194 39.000 0.019 0.000 0.978 2 F HN 0.160 nan 8.300 nan 0.000 0.474 3 Q N -0.622 119.156 119.800 -0.037 0.000 2.135 3 Q HA -0.183 4.158 4.340 0.000 0.000 0.204 3 Q C 2.099 177.976 176.000 -0.206 0.000 0.981 3 Q CA 2.262 57.986 55.803 -0.131 0.000 0.856 3 Q CB -0.102 28.646 28.738 0.017 0.000 0.902 3 Q HN 0.581 nan 8.270 nan 0.000 0.425 4 S N -2.717 112.870 115.700 -0.188 0.000 2.663 4 S HA 0.179 4.649 4.470 0.000 0.000 0.247 4 S C 1.461 175.949 174.600 -0.186 0.000 1.074 4 S CA -0.256 57.852 58.200 -0.153 0.000 0.955 4 S CB 0.268 63.425 63.200 -0.071 0.000 0.901 4 S HN 0.167 nan 8.310 nan 0.000 0.505 5 M N 0.950 120.376 119.600 -0.289 0.000 2.564 5 M HA 0.363 4.843 4.480 0.000 0.000 0.254 5 M C 0.575 176.627 176.300 -0.413 0.000 1.299 5 M CA 0.056 55.191 55.300 -0.274 0.000 1.143 5 M CB 0.219 32.747 32.600 -0.121 0.000 1.427 5 M HN 0.267 nan 8.290 nan 0.000 0.538 6 E N 2.625 122.351 120.200 -0.789 0.000 2.452 6 E HA 0.116 4.466 4.350 0.000 0.000 0.261 6 E C -1.219 175.238 176.600 -0.239 0.000 0.987 6 E CA 0.278 56.314 56.400 -0.606 0.000 0.926 6 E CB 0.615 29.985 29.700 -0.550 0.000 0.934 6 E HN 0.285 nan 8.360 nan 0.000 0.452 7 L N 3.544 124.729 121.223 -0.065 0.000 2.341 7 L HA 0.548 4.889 4.340 0.000 0.000 0.278 7 L C -0.022 176.881 176.870 0.056 0.000 1.005 7 L CA -0.926 53.908 54.840 -0.010 0.000 0.818 7 L CB 1.776 43.849 42.059 0.024 0.000 1.259 7 L HN 0.609 nan 8.230 nan 0.000 0.418 8 A N 2.825 125.675 122.820 0.049 0.000 2.322 8 A HA 0.699 5.020 4.320 0.000 0.000 0.269 8 A C -0.214 177.417 177.584 0.080 0.000 1.094 8 A CA -0.440 51.655 52.037 0.096 0.000 0.807 8 A CB 1.065 20.111 19.000 0.077 0.000 1.047 8 A HN 0.560 nan 8.150 nan 0.000 0.487 9 V N -0.881 119.082 119.914 0.082 0.000 2.881 9 V HA 0.923 5.044 4.120 0.000 0.000 0.316 9 V C 0.330 176.445 176.094 0.036 0.000 1.070 9 V CA -0.210 62.122 62.300 0.054 0.000 0.976 9 V CB 1.475 33.329 31.823 0.051 0.000 1.038 9 V HN 1.307 nan 8.190 nan 0.000 0.446 10 G N 2.212 111.022 108.800 0.016 0.000 2.335 10 G HA2 0.695 4.655 3.960 0.000 0.000 0.316 10 G HA3 0.695 4.655 3.960 0.000 0.000 0.316 10 G C -0.888 174.016 174.900 0.007 0.000 1.129 10 G CA -0.656 44.447 45.100 0.006 0.000 0.899 10 G HN 0.784 nan 8.290 nan 0.000 0.448 11 I N 1.982 122.556 120.570 0.006 0.000 2.418 11 I HA 0.186 4.356 4.170 0.000 0.000 0.287 11 I C -0.985 175.131 176.117 -0.002 0.000 1.008 11 I CA -0.843 60.461 61.300 0.005 0.000 1.104 11 I CB 2.319 40.323 38.000 0.008 0.000 1.264 11 I HN 0.370 nan 8.210 nan 0.000 0.438 12 D N 7.313 127.715 120.400 0.003 0.000 2.411 12 D HA 0.166 4.806 4.640 0.000 0.000 0.225 12 D C -0.755 175.547 176.300 0.004 0.000 1.156 12 D CA -0.376 53.622 54.000 -0.003 0.000 0.874 12 D CB 1.007 41.814 40.800 0.011 0.000 1.034 12 D HN 0.277 nan 8.370 nan 0.000 0.502 13 L N 4.840 126.057 121.223 -0.011 0.000 2.356 13 L HA 0.550 4.890 4.340 0.000 0.000 0.282 13 L C 0.374 177.241 176.870 -0.004 0.000 1.132 13 L CA -0.147 54.692 54.840 -0.001 0.000 0.923 13 L CB 0.456 42.515 42.059 -0.000 0.000 1.278 13 L HN 0.387 nan 8.230 nan 0.000 0.436 14 G N 2.127 110.942 108.800 0.025 0.000 2.477 14 G HA2 0.353 4.313 3.960 0.000 0.000 0.304 14 G HA3 0.353 4.313 3.960 0.000 0.000 0.304 14 G C 0.582 175.520 174.900 0.064 0.000 1.175 14 G CA 0.044 45.168 45.100 0.041 0.000 0.907 14 G HN 0.569 nan 8.290 nan 0.000 0.509 15 T N -0.015 114.587 114.554 0.080 0.000 2.684 15 T HA -0.177 4.173 4.350 0.000 0.000 0.267 15 T C 2.551 177.331 174.700 0.132 0.000 1.036 15 T CA 2.499 64.667 62.100 0.114 0.000 1.148 15 T CB -0.238 68.708 68.868 0.130 0.000 0.863 15 T HN 0.749 nan 8.240 nan 0.000 0.436 16 T N -2.407 112.243 114.554 0.160 0.000 3.019 16 T HA 0.248 4.599 4.350 0.000 0.000 0.247 16 T C -0.049 174.668 174.700 0.028 0.000 0.992 16 T CA -0.318 61.879 62.100 0.161 0.000 1.036 16 T CB 0.078 69.107 68.868 0.268 0.000 1.063 16 T HN 0.248 nan 8.240 nan 0.000 0.476 17 Y N 1.281 121.630 120.300 0.082 0.000 2.442 17 Y HA 0.733 5.283 4.550 0.000 0.000 0.344 17 Y C -0.073 175.849 175.900 0.038 0.000 0.976 17 Y CA -1.059 57.075 58.100 0.056 0.000 1.040 17 Y CB 2.576 41.059 38.460 0.037 0.000 1.228 17 Y HN 0.076 nan 8.280 nan 0.000 0.451 18 S N 1.165 116.954 115.700 0.148 0.000 2.681 18 S HA 0.745 5.215 4.470 0.000 0.000 0.299 18 S C -1.241 173.411 174.600 0.088 0.000 1.113 18 S CA -0.641 57.612 58.200 0.089 0.000 1.013 18 S CB 1.914 65.139 63.200 0.042 0.000 1.076 18 S HN 0.738 nan 8.310 nan 0.000 0.534 19 C N 1.689 121.021 119.300 0.054 0.000 2.891 19 C HA 0.746 5.206 4.460 0.000 0.000 0.342 19 C C -1.057 173.945 174.990 0.020 0.000 1.126 19 C CA -0.361 58.681 59.018 0.041 0.000 1.322 19 C CB 0.569 28.338 27.740 0.047 0.000 1.763 19 C HN 0.740 nan 8.230 nan 0.000 0.491 20 V N 5.557 125.473 119.914 0.004 0.000 2.540 20 V HA 0.973 5.094 4.120 0.000 0.000 0.302 20 V C 0.147 176.223 176.094 -0.029 0.000 1.035 20 V CA 0.842 63.138 62.300 -0.007 0.000 0.873 20 V CB 1.634 33.454 31.823 -0.006 0.000 0.992 20 V HN 1.309 nan 8.190 nan 0.000 0.428 21 G N 3.631 112.415 108.800 -0.027 0.000 2.605 21 G HA2 0.715 4.675 3.960 0.000 0.000 0.296 21 G HA3 0.715 4.675 3.960 0.000 0.000 0.296 21 G C -1.729 173.147 174.900 -0.041 0.000 1.304 21 G CA -0.574 44.491 45.100 -0.058 0.000 0.941 21 G HN 1.234 nan 8.290 nan 0.000 0.475 22 V N 0.667 120.549 119.914 -0.053 0.000 2.808 22 V HA 0.656 4.776 4.120 0.000 0.000 0.308 22 V C -1.689 174.412 176.094 0.013 0.000 1.099 22 V CA -1.015 61.288 62.300 0.006 0.000 0.920 22 V CB 1.745 33.592 31.823 0.041 0.000 1.014 22 V HN 0.732 nan 8.190 nan 0.000 0.425 23 F N 7.288 127.172 119.950 -0.110 0.000 2.404 23 F HA 0.600 5.127 4.527 -0.000 0.000 0.359 23 F C 0.190 175.949 175.800 -0.069 0.000 1.134 23 F CA 0.053 57.981 58.000 -0.120 0.000 1.160 23 F CB 0.644 39.574 39.000 -0.118 0.000 1.186 23 F HN 0.648 nan 8.300 nan 0.000 0.526 24 Q N 5.366 124.909 119.800 -0.428 0.000 2.285 24 Q HA 0.359 4.699 4.340 0.000 0.000 0.269 24 Q C -0.986 174.769 176.000 -0.407 0.000 1.030 24 Q CA -1.029 54.585 55.803 -0.316 0.000 0.788 24 Q CB 1.895 30.568 28.738 -0.108 0.000 1.266 24 Q HN 0.575 nan 8.270 nan 0.000 0.438 25 Q N 1.240 120.820 119.800 -0.367 0.000 2.460 25 Q HA -0.281 4.059 4.340 0.000 0.000 0.311 25 Q C 0.764 176.567 176.000 -0.328 0.000 1.396 25 Q CA 1.533 57.177 55.803 -0.265 0.000 0.838 25 Q CB -1.971 26.672 28.738 -0.159 0.000 1.140 25 Q HN 1.429 nan 8.270 nan 0.000 0.415 26 G N -0.009 108.484 108.800 -0.512 0.000 2.550 26 G HA2 -0.404 3.556 3.960 0.000 0.000 0.233 26 G HA3 -0.404 3.556 3.960 0.000 0.000 0.233 26 G C 0.208 174.827 174.900 -0.469 0.000 1.170 26 G CA 0.672 45.535 45.100 -0.395 0.000 0.693 26 G HN 0.620 nan 8.290 nan 0.000 0.512 27 R N 0.222 120.467 120.500 -0.426 0.000 2.598 27 R HA 0.729 5.069 4.340 0.000 0.000 0.279 27 R C -0.500 175.624 176.300 -0.293 0.000 0.984 27 R CA -0.755 55.200 56.100 -0.241 0.000 0.999 27 R CB 1.996 32.222 30.300 -0.124 0.000 1.114 27 R HN 0.166 nan 8.270 nan 0.000 0.493 28 V N 1.654 121.446 119.914 -0.203 0.000 2.465 28 V HA 0.154 4.275 4.120 0.000 0.000 0.279 28 V C -0.046 175.910 176.094 -0.230 0.000 1.045 28 V CA -0.408 61.703 62.300 -0.315 0.000 0.938 28 V CB 1.040 32.299 31.823 -0.940 0.000 0.986 28 V HN 0.785 nan 8.190 nan 0.000 0.467 29 E N 4.491 124.586 120.200 -0.176 0.000 2.171 29 E HA 0.472 4.822 4.350 0.000 0.000 0.271 29 E C -1.037 175.463 176.600 -0.166 0.000 0.916 29 E CA -0.534 55.776 56.400 -0.150 0.000 0.774 29 E CB 1.126 30.736 29.700 -0.150 0.000 1.128 29 E HN 0.441 nan 8.360 nan 0.000 0.403 30 I N 5.578 126.074 120.570 -0.124 0.000 2.331 30 I HA 0.232 4.402 4.170 0.000 0.000 0.292 30 I C -0.153 175.865 176.117 -0.166 0.000 0.998 30 I CA -0.552 60.689 61.300 -0.098 0.000 1.267 30 I CB 0.596 38.587 38.000 -0.014 0.000 1.386 30 I HN 0.577 nan 8.210 nan 0.000 0.476 31 L N 5.409 126.525 121.223 -0.179 0.000 2.289 31 L HA 0.559 4.899 4.340 0.000 0.000 0.285 31 L C 0.657 177.452 176.870 -0.124 0.000 1.049 31 L CA -0.659 54.036 54.840 -0.242 0.000 0.804 31 L CB 1.364 43.272 42.059 -0.252 0.000 1.195 31 L HN 0.642 nan 8.230 nan 0.000 0.428 32 A N 2.920 125.672 122.820 -0.113 0.000 2.322 32 A HA 0.428 4.748 4.320 0.000 0.000 0.269 32 A C -0.018 177.550 177.584 -0.026 0.000 1.094 32 A CA -0.556 51.451 52.037 -0.049 0.000 0.807 32 A CB 0.401 19.381 19.000 -0.034 0.000 1.047 32 A HN 0.865 nan 8.150 nan 0.000 0.487 33 N N 0.280 118.975 118.700 -0.009 0.000 2.620 33 N HA 0.101 4.841 4.740 0.000 0.000 0.307 33 N C 0.501 176.012 175.510 0.002 0.000 1.316 33 N CA 0.048 53.097 53.050 -0.002 0.000 0.931 33 N CB -0.088 38.399 38.487 -0.000 0.000 1.116 33 N HN 0.586 nan 8.380 nan 0.000 0.573 34 D N -1.425 118.974 120.400 -0.002 0.000 2.263 34 D HA -0.199 4.441 4.640 0.000 0.000 0.208 34 D C 0.421 176.719 176.300 -0.004 0.000 0.971 34 D CA 1.286 55.284 54.000 -0.002 0.000 0.867 34 D CB -0.210 40.584 40.800 -0.009 0.000 0.929 34 D HN 0.650 nan 8.370 nan 0.000 0.492 35 Q N -0.408 119.388 119.800 -0.006 0.000 2.188 35 Q HA 0.336 4.676 4.340 0.000 0.000 0.212 35 Q C 0.654 176.652 176.000 -0.003 0.000 0.846 35 Q CA 0.166 55.966 55.803 -0.006 0.000 0.989 35 Q CB 1.030 29.761 28.738 -0.012 0.000 1.114 35 Q HN 0.438 nan 8.270 nan 0.000 0.488 36 G N 1.556 110.356 108.800 -0.000 0.000 2.143 36 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 36 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 36 G C -0.167 174.731 174.900 -0.003 0.000 0.991 36 G CA -0.115 44.985 45.100 -0.000 0.000 0.689 36 G HN 0.286 nan 8.290 nan 0.000 0.522 37 N N -0.507 118.194 118.700 0.002 0.000 2.473 37 N HA 0.488 5.228 4.740 0.000 0.000 0.291 37 N C 1.194 176.708 175.510 0.007 0.000 1.083 37 N CA -0.518 52.537 53.050 0.008 0.000 0.951 37 N CB 1.092 39.596 38.487 0.027 0.000 1.164 37 N HN 0.269 nan 8.380 nan 0.000 0.480 38 R N -0.587 119.914 120.500 0.002 0.000 2.300 38 R HA 0.064 4.405 4.340 0.000 0.000 0.199 38 R C 0.416 176.726 176.300 0.018 0.000 0.920 38 R CA 0.407 56.504 56.100 -0.004 0.000 1.046 38 R CB 0.202 30.494 30.300 -0.013 0.000 0.984 38 R HN 0.653 nan 8.270 nan 0.000 0.493 39 T N -2.849 111.732 114.554 0.046 0.000 2.916 39 T HA 0.490 4.841 4.350 0.000 0.000 0.292 39 T C -0.298 174.518 174.700 0.194 0.000 1.055 39 T CA -0.720 61.449 62.100 0.115 0.000 1.009 39 T CB 2.666 71.601 68.868 0.112 0.000 1.118 39 T HN -0.234 nan 8.240 nan 0.000 0.497 40 T N 3.540 118.217 114.554 0.204 0.000 2.841 40 T HA 0.545 4.895 4.350 0.000 0.000 0.285 40 T C -2.871 171.813 174.700 -0.027 0.000 0.991 40 T CA -1.135 61.020 62.100 0.092 0.000 0.966 40 T CB 1.568 70.451 68.868 0.027 0.000 0.962 40 T HN 0.452 nan 8.240 nan 0.000 0.438 41 P HA 0.104 nan 4.420 nan 0.000 0.262 41 P C -0.246 176.970 177.300 -0.141 0.000 1.182 41 P CA -0.080 62.678 63.100 -0.569 0.000 0.761 41 P CB 0.277 31.611 31.700 -0.611 0.000 0.795 42 S N 2.770 118.447 115.700 -0.039 0.000 4.175 42 S HA 0.167 4.637 4.470 0.000 0.000 0.193 42 S C -0.454 174.197 174.600 0.085 0.000 1.373 42 S CA 0.231 58.450 58.200 0.032 0.000 0.908 42 S CB -1.256 61.954 63.200 0.016 0.000 1.547 42 S HN 0.313 nan 8.310 nan 0.000 0.440 43 Y N -0.008 120.210 120.300 -0.136 0.000 2.477 43 Y HA 0.557 5.107 4.550 0.000 0.000 0.347 43 Y C -0.229 175.563 175.900 -0.181 0.000 0.981 43 Y CA -1.072 56.960 58.100 -0.113 0.000 1.033 43 Y CB 1.688 40.077 38.460 -0.119 0.000 1.245 43 Y HN 0.051 nan 8.280 nan 0.000 0.455 44 V N 2.781 122.614 119.914 -0.135 0.000 2.577 44 V HA 0.843 4.963 4.120 0.000 0.000 0.303 44 V C -0.701 175.137 176.094 -0.425 0.000 1.042 44 V CA -0.952 61.142 62.300 -0.343 0.000 0.872 44 V CB 1.589 33.117 31.823 -0.492 0.000 0.998 44 V HN 0.846 nan 8.190 nan 0.000 0.423 45 A N 4.669 127.206 122.820 -0.471 0.000 2.331 45 A HA 0.937 5.258 4.320 0.000 0.000 0.320 45 A C -1.198 176.061 177.584 -0.540 0.000 1.138 45 A CA -0.348 51.495 52.037 -0.322 0.000 0.790 45 A CB 0.764 19.710 19.000 -0.090 0.000 1.206 45 A HN 0.627 nan 8.150 nan 0.000 0.470 46 F N 1.556 121.483 119.950 -0.038 0.000 2.444 46 F HA 0.596 5.124 4.527 0.000 0.000 0.342 46 F C 1.063 176.961 175.800 0.164 0.000 1.121 46 F CA -0.087 57.926 58.000 0.022 0.000 0.997 46 F CB 2.447 41.441 39.000 -0.010 0.000 1.130 46 F HN 0.704 nan 8.300 nan 0.000 0.454 47 T N -2.402 112.381 114.554 0.381 0.000 2.762 47 T HA 0.306 4.656 4.350 0.000 0.000 0.272 47 T C 0.617 175.462 174.700 0.243 0.000 0.982 47 T CA -0.704 61.549 62.100 0.254 0.000 1.013 47 T CB 1.333 70.292 68.868 0.151 0.000 1.309 47 T HN 0.342 nan 8.240 nan 0.000 0.572 48 D N 0.826 121.306 120.400 0.133 0.000 2.149 48 D HA -0.036 4.604 4.640 0.000 0.000 0.198 48 D C 2.037 178.352 176.300 0.025 0.000 0.990 48 D CA 2.278 56.316 54.000 0.064 0.000 0.839 48 D CB -0.244 40.583 40.800 0.045 0.000 0.948 48 D HN 0.838 nan 8.370 nan 0.000 0.460 49 T N -3.564 111.028 114.554 0.063 0.000 2.954 49 T HA 0.226 4.576 4.350 0.000 0.000 0.252 49 T C 0.529 175.290 174.700 0.102 0.000 0.983 49 T CA -0.359 61.767 62.100 0.044 0.000 0.941 49 T CB 0.985 69.874 68.868 0.035 0.000 1.141 49 T HN -0.040 nan 8.240 nan 0.000 0.500 50 E N 0.550 120.860 120.200 0.183 0.000 2.367 50 E HA 0.516 4.866 4.350 0.000 0.000 0.273 50 E C -1.264 175.489 176.600 0.255 0.000 0.903 50 E CA -0.965 55.549 56.400 0.189 0.000 0.764 50 E CB 2.480 32.227 29.700 0.078 0.000 1.252 50 E HN 0.047 nan 8.360 nan 0.000 0.446 51 R N 3.142 123.712 120.500 0.117 0.000 2.247 51 R HA 0.341 4.681 4.340 0.000 0.000 0.329 51 R C -1.082 175.086 176.300 -0.220 0.000 1.014 51 R CA -0.313 55.652 56.100 -0.226 0.000 0.907 51 R CB 0.201 30.280 30.300 -0.368 0.000 1.146 51 R HN 0.499 nan 8.270 nan 0.000 0.499 52 L N 4.028 125.105 121.223 -0.243 0.000 2.360 52 L HA 0.582 4.922 4.340 0.000 0.000 0.271 52 L C -0.483 176.255 176.870 -0.220 0.000 1.057 52 L CA -1.036 53.703 54.840 -0.169 0.000 0.803 52 L CB 1.922 43.917 42.059 -0.107 0.000 1.207 52 L HN 0.269 nan 8.230 nan 0.000 0.445 53 V N 0.973 120.796 119.914 -0.152 0.000 2.733 53 V HA 0.793 4.913 4.120 0.000 0.000 0.306 53 V C 0.430 176.470 176.094 -0.090 0.000 1.084 53 V CA 0.113 62.330 62.300 -0.139 0.000 0.905 53 V CB 1.059 32.798 31.823 -0.139 0.000 1.010 53 V HN 1.067 nan 8.190 nan 0.000 0.424 54 G N 3.802 112.560 108.800 -0.070 0.000 2.509 54 G HA2 -0.224 3.736 3.960 0.000 0.000 0.256 54 G HA3 -0.224 3.736 3.960 0.000 0.000 0.256 54 G C 0.474 175.298 174.900 -0.127 0.000 1.152 54 G CA 0.547 45.598 45.100 -0.082 0.000 0.951 54 G HN 0.591 nan 8.290 nan 0.000 0.559 55 D N 0.871 121.206 120.400 -0.109 0.000 2.117 55 D HA 0.002 4.643 4.640 0.000 0.000 0.197 55 D C 2.799 179.027 176.300 -0.120 0.000 0.987 55 D CA 2.127 56.054 54.000 -0.122 0.000 0.829 55 D CB -0.533 40.228 40.800 -0.065 0.000 0.961 55 D HN 0.763 nan 8.370 nan 0.000 0.460 56 A N 1.030 123.798 122.820 -0.087 0.000 2.015 56 A HA 0.041 4.361 4.320 0.000 0.000 0.219 56 A C 2.295 179.833 177.584 -0.076 0.000 1.163 56 A CA 1.705 53.699 52.037 -0.072 0.000 0.646 56 A CB -0.364 18.604 19.000 -0.053 0.000 0.806 56 A HN 0.232 nan 8.150 nan 0.000 0.448 57 A N 0.049 122.819 122.820 -0.084 0.000 1.855 57 A HA -0.146 4.174 4.320 0.000 0.000 0.215 57 A C 2.120 179.673 177.584 -0.051 0.000 1.191 57 A CA 1.891 53.901 52.037 -0.044 0.000 0.613 57 A CB -0.459 18.536 19.000 -0.009 0.000 0.829 57 A HN 0.498 nan 8.150 nan 0.000 0.442 58 K N -0.526 119.718 120.400 -0.260 0.000 2.147 58 K HA -0.093 4.227 4.320 0.000 0.000 0.205 58 K C 2.257 178.703 176.600 -0.256 0.000 1.049 58 K CA 1.326 57.284 56.287 -0.549 0.000 0.936 58 K CB -0.184 31.783 32.500 -0.888 0.000 0.722 58 K HN 0.390 nan 8.250 nan 0.000 0.446 59 S N 0.641 116.240 115.700 -0.168 0.000 2.382 59 S HA -0.146 4.324 4.470 0.000 0.000 0.228 59 S C 1.394 175.959 174.600 -0.057 0.000 1.027 59 S CA 1.597 59.735 58.200 -0.103 0.000 0.991 59 S CB -0.027 63.126 63.200 -0.079 0.000 0.823 59 S HN 0.520 nan 8.310 nan 0.000 0.469 60 Q N 0.002 119.782 119.800 -0.033 0.000 2.220 60 Q HA 0.569 4.909 4.340 0.000 0.000 0.205 60 Q C 1.320 177.337 176.000 0.027 0.000 0.865 60 Q CA 0.636 56.439 55.803 -0.001 0.000 0.960 60 Q CB -0.409 28.333 28.738 0.007 0.000 1.097 60 Q HN 0.273 nan 8.270 nan 0.000 0.493 61 A N 1.340 124.182 122.820 0.036 0.000 1.948 61 A HA -0.079 4.241 4.320 0.000 0.000 0.220 61 A C 2.345 179.966 177.584 0.061 0.000 1.177 61 A CA 1.842 53.934 52.037 0.092 0.000 0.636 61 A CB -0.970 18.109 19.000 0.133 0.000 0.815 61 A HN 0.596 nan 8.150 nan 0.000 0.449 62 A N -0.523 122.313 122.820 0.028 0.000 1.972 62 A HA 0.013 4.333 4.320 0.000 0.000 0.219 62 A C 2.021 179.615 177.584 0.017 0.000 1.169 62 A CA 1.481 53.530 52.037 0.021 0.000 0.635 62 A CB -0.440 18.564 19.000 0.007 0.000 0.810 62 A HN 0.494 nan 8.150 nan 0.000 0.446 63 L N -1.614 119.621 121.223 0.019 0.000 2.529 63 L HA 0.130 4.471 4.340 0.000 0.000 0.223 63 L C 0.885 177.768 176.870 0.021 0.000 1.113 63 L CA 0.484 55.336 54.840 0.021 0.000 0.861 63 L CB -0.033 42.041 42.059 0.024 0.000 1.012 63 L HN 0.391 nan 8.230 nan 0.000 0.461 64 N N -0.531 118.185 118.700 0.026 0.000 2.636 64 N HA 0.128 4.868 4.740 0.000 0.000 0.287 64 N C -1.982 173.556 175.510 0.046 0.000 1.817 64 N CA -1.161 51.916 53.050 0.044 0.000 0.842 64 N CB 0.663 39.199 38.487 0.081 0.000 1.353 64 N HN -0.169 nan 8.380 nan 0.000 0.500 65 P HA -0.078 nan 4.420 nan 0.000 0.221 65 P C 0.687 178.046 177.300 0.098 0.000 1.150 65 P CA 1.162 64.261 63.100 -0.001 0.000 0.800 65 P CB 0.256 31.884 31.700 -0.120 0.000 0.787 66 H N -0.572 118.625 119.070 0.212 0.000 2.482 66 H HA 0.121 4.677 4.556 0.000 0.000 0.286 66 H C 1.081 176.551 175.328 0.237 0.000 1.017 66 H CA 0.743 56.920 56.048 0.216 0.000 1.322 66 H CB -0.455 29.400 29.762 0.155 0.000 1.426 66 H HN 0.207 nan 8.280 nan 0.000 0.546 67 N N 0.854 119.737 118.700 0.306 0.000 2.238 67 N HA 0.039 4.779 4.740 0.000 0.000 0.222 67 N C -0.354 175.331 175.510 0.292 0.000 1.133 67 N CA 0.165 53.392 53.050 0.295 0.000 0.854 67 N CB 1.008 39.668 38.487 0.289 0.000 1.041 67 N HN 0.040 nan 8.380 nan 0.000 0.510 68 T N 0.950 115.650 114.554 0.242 0.000 2.864 68 T HA 0.363 4.713 4.350 0.000 0.000 0.310 68 T C 0.081 174.849 174.700 0.113 0.000 1.040 68 T CA -0.349 61.863 62.100 0.186 0.000 0.977 68 T CB 2.016 71.031 68.868 0.244 0.000 0.976 68 T HN -0.271 nan 8.240 nan 0.000 0.459 69 V N 5.612 125.420 119.914 -0.177 0.000 2.532 69 V HA 0.824 4.944 4.120 0.000 0.000 0.295 69 V C -0.374 175.360 176.094 -0.601 0.000 1.041 69 V CA -0.622 61.232 62.300 -0.743 0.000 0.926 69 V CB 0.816 32.197 31.823 -0.737 0.000 0.992 69 V HN 0.868 nan 8.190 nan 0.000 0.457 70 F N 0.117 119.575 119.950 -0.821 0.000 2.789 70 F HA 0.669 5.197 4.527 0.000 0.000 0.319 70 F C 0.013 175.532 175.800 -0.469 0.000 1.168 70 F CA -1.279 56.278 58.000 -0.738 0.000 0.934 70 F CB 0.890 39.153 39.000 -1.228 0.000 1.375 70 F HN 0.402 nan 8.300 nan 0.000 0.480 71 D N -0.235 120.131 120.400 -0.057 0.000 2.983 71 D HA -0.208 4.432 4.640 0.000 0.000 0.225 71 D C 1.374 177.583 176.300 -0.151 0.000 1.174 71 D CA 1.095 55.095 54.000 0.001 0.000 0.831 71 D CB -1.160 39.720 40.800 0.134 0.000 1.104 71 D HN 0.946 nan 8.370 nan 0.000 0.421 72 A N 0.099 122.792 122.820 -0.211 0.000 2.024 72 A HA -0.234 4.086 4.320 0.000 0.000 0.220 72 A C 2.070 179.654 177.584 -0.001 0.000 1.164 72 A CA 1.978 53.921 52.037 -0.156 0.000 0.643 72 A CB -0.268 18.638 19.000 -0.157 0.000 0.806 72 A HN 0.336 nan 8.150 nan 0.000 0.451 73 K N -0.325 120.114 120.400 0.065 0.000 2.209 73 K HA -0.111 4.209 4.320 0.000 0.000 0.204 73 K C 1.975 178.711 176.600 0.226 0.000 1.048 73 K CA 1.125 57.517 56.287 0.174 0.000 0.940 73 K CB -0.114 32.498 32.500 0.187 0.000 0.729 73 K HN 0.498 nan 8.250 nan 0.000 0.451 74 R N -0.130 120.497 120.500 0.213 0.000 2.236 74 R HA 0.019 4.360 4.340 0.000 0.000 0.208 74 R C 1.796 178.235 176.300 0.231 0.000 1.036 74 R CA 0.546 56.809 56.100 0.271 0.000 1.001 74 R CB 0.124 30.677 30.300 0.420 0.000 0.896 74 R HN 0.211 nan 8.270 nan 0.000 0.464 75 L N 0.028 121.348 121.223 0.161 0.000 2.515 75 L HA 0.237 4.577 4.340 0.000 0.000 0.223 75 L C 1.034 177.946 176.870 0.071 0.000 1.079 75 L CA -0.235 54.684 54.840 0.131 0.000 0.857 75 L CB 0.356 42.478 42.059 0.105 0.000 1.050 75 L HN 0.117 nan 8.230 nan 0.000 0.476 76 I N 0.960 121.557 120.570 0.045 0.000 2.648 76 I HA 0.066 4.236 4.170 0.000 0.000 0.284 76 I C 1.334 177.404 176.117 -0.079 0.000 1.153 76 I CA 0.834 62.141 61.300 0.011 0.000 1.426 76 I CB 0.805 38.832 38.000 0.046 0.000 1.381 76 I HN 0.382 nan 8.210 nan 0.000 0.571 77 G N 6.140 114.904 108.800 -0.059 0.000 2.212 77 G HA2 -0.302 3.659 3.960 0.000 0.000 0.267 77 G HA3 -0.302 3.659 3.960 0.000 0.000 0.267 77 G C 0.397 175.254 174.900 -0.073 0.000 1.002 77 G CA 0.260 45.306 45.100 -0.089 0.000 0.729 77 G HN 0.673 nan 8.290 nan 0.000 0.517 78 R N -0.781 119.705 120.500 -0.024 0.000 2.782 78 R HA 0.623 4.963 4.340 0.000 0.000 0.258 78 R C 0.076 176.408 176.300 0.053 0.000 1.055 78 R CA -0.868 55.236 56.100 0.006 0.000 1.065 78 R CB 1.017 31.331 30.300 0.023 0.000 1.172 78 R HN 0.131 nan 8.270 nan 0.000 0.510 79 K N 0.726 121.162 120.400 0.061 0.000 2.143 79 K HA 0.111 4.431 4.320 0.000 0.000 0.272 79 K C 0.540 177.228 176.600 0.147 0.000 1.001 79 K CA -0.274 56.076 56.287 0.106 0.000 0.915 79 K CB 0.693 33.242 32.500 0.082 0.000 1.047 79 K HN 0.401 nan 8.250 nan 0.000 0.458 80 F N 2.413 122.395 119.950 0.054 0.000 2.154 80 F HA -0.280 4.247 4.527 0.000 0.000 0.301 80 F C 1.735 177.562 175.800 0.044 0.000 1.087 80 F CA 2.120 60.156 58.000 0.060 0.000 1.274 80 F CB 0.070 39.103 39.000 0.055 0.000 1.009 80 F HN 0.658 nan 8.300 nan 0.000 0.485 81 A N -0.688 122.238 122.820 0.177 0.000 2.168 81 A HA -0.037 4.283 4.320 0.000 0.000 0.215 81 A C 0.528 178.108 177.584 -0.007 0.000 1.152 81 A CA 0.461 52.546 52.037 0.079 0.000 0.716 81 A CB -0.878 18.193 19.000 0.118 0.000 0.794 81 A HN 0.300 nan 8.150 nan 0.000 0.465 82 D N -0.343 120.051 120.400 -0.008 0.000 2.525 82 D HA 0.059 4.699 4.640 0.000 0.000 0.235 82 D C 1.305 177.573 176.300 -0.053 0.000 1.137 82 D CA 0.735 54.724 54.000 -0.018 0.000 0.868 82 D CB 0.732 41.531 40.800 -0.003 0.000 1.180 82 D HN 0.162 nan 8.370 nan 0.000 0.465 83 T N 0.934 115.465 114.554 -0.039 0.000 2.833 83 T HA -0.196 4.154 4.350 0.000 0.000 0.269 83 T C 1.931 176.594 174.700 -0.062 0.000 1.054 83 T CA 1.932 64.000 62.100 -0.053 0.000 1.135 83 T CB -0.037 68.810 68.868 -0.036 0.000 0.869 83 T HN 0.470 nan 8.240 nan 0.000 0.466 84 T N 0.271 114.805 114.554 -0.033 0.000 2.821 84 T HA -0.041 4.309 4.350 0.000 0.000 0.267 84 T C 1.905 176.584 174.700 -0.036 0.000 1.046 84 T CA 1.395 63.488 62.100 -0.012 0.000 1.139 84 T CB -0.424 68.468 68.868 0.040 0.000 0.871 84 T HN 0.230 nan 8.240 nan 0.000 0.454 85 V N 1.787 121.676 119.914 -0.041 0.000 2.307 85 V HA -0.124 3.996 4.120 0.000 0.000 0.245 85 V C 2.931 178.914 176.094 -0.185 0.000 1.045 85 V CA 1.615 63.884 62.300 -0.053 0.000 1.024 85 V CB -0.616 31.176 31.823 -0.052 0.000 0.651 85 V HN 0.455 nan 8.190 nan 0.000 0.449 86 Q N -0.374 119.288 119.800 -0.231 0.000 2.084 86 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 86 Q C 2.559 178.414 176.000 -0.242 0.000 0.978 86 Q CA 1.971 57.614 55.803 -0.267 0.000 0.844 86 Q CB -0.782 27.824 28.738 -0.220 0.000 0.898 86 Q HN 0.598 nan 8.270 nan 0.000 0.426 87 S N 1.007 116.587 115.700 -0.200 0.000 2.351 87 S HA -0.168 4.302 4.470 0.000 0.000 0.220 87 S C 1.418 175.835 174.600 -0.306 0.000 1.035 87 S CA 1.594 59.671 58.200 -0.206 0.000 1.031 87 S CB -0.153 62.960 63.200 -0.146 0.000 0.928 87 S HN 0.293 nan 8.310 nan 0.000 0.433 88 D N 0.768 120.941 120.400 -0.379 0.000 2.149 88 D HA -0.096 4.544 4.640 0.000 0.000 0.198 88 D C 1.930 177.491 176.300 -1.231 0.000 0.990 88 D CA 0.996 54.535 54.000 -0.768 0.000 0.839 88 D CB -0.378 39.914 40.800 -0.847 0.000 0.948 88 D HN 0.436 nan 8.370 nan 0.000 0.460 89 M N 0.287 119.417 119.600 -0.784 0.000 2.195 89 M HA -0.178 4.303 4.480 0.000 0.000 0.260 89 M C 1.801 177.849 176.300 -0.421 0.000 1.066 89 M CA 1.399 56.436 55.300 -0.439 0.000 1.089 89 M CB -0.062 32.426 32.600 -0.186 0.000 1.377 89 M HN -0.093 nan 8.290 nan 0.000 0.411 90 K N -1.151 118.946 120.400 -0.505 0.000 2.442 90 K HA -0.115 4.205 4.320 0.000 0.000 0.198 90 K C 0.451 176.621 176.600 -0.716 0.000 1.042 90 K CA 0.838 56.786 56.287 -0.564 0.000 0.958 90 K CB -0.126 31.989 32.500 -0.641 0.000 0.766 90 K HN 0.558 nan 8.250 nan 0.000 0.474 91 H N -1.975 116.886 119.070 -0.349 0.000 2.785 91 H HA 0.119 4.675 4.556 0.000 0.000 0.268 91 H C -0.530 174.692 175.328 -0.177 0.000 1.153 91 H CA -0.682 55.218 56.048 -0.248 0.000 1.111 91 H CB 0.455 30.066 29.762 -0.252 0.000 1.633 91 H HN 0.039 nan 8.280 nan 0.000 0.576 92 W N 2.320 123.509 121.300 -0.184 0.000 2.496 92 W HA 0.259 4.919 4.660 0.000 0.000 0.327 92 W C -1.724 174.585 176.519 -0.351 0.000 1.086 92 W CA -2.863 54.209 57.345 -0.455 0.000 1.222 92 W CB 0.819 29.543 29.460 -1.227 0.000 1.304 92 W HN 0.010 nan 8.180 nan 0.000 0.547 93 P HA -0.005 nan 4.420 nan 0.000 0.249 93 P C -0.186 177.270 177.300 0.261 0.000 1.229 93 P CA 0.476 63.704 63.100 0.213 0.000 0.788 93 P CB 0.029 31.921 31.700 0.320 0.000 1.072 94 F N -0.597 119.471 119.950 0.198 0.000 2.497 94 F HA 0.654 5.182 4.527 0.000 0.000 0.331 94 F C 0.368 176.230 175.800 0.103 0.000 1.060 94 F CA -2.049 56.022 58.000 0.118 0.000 0.989 94 F CB 0.697 39.689 39.000 -0.013 0.000 1.245 94 F HN -0.421 nan 8.300 nan 0.000 0.486 95 R N 1.195 121.874 120.500 0.299 0.000 2.349 95 R HA 0.650 4.990 4.340 0.000 0.000 0.299 95 R C -1.353 175.108 176.300 0.268 0.000 1.027 95 R CA -0.895 55.322 56.100 0.195 0.000 0.958 95 R CB 1.657 32.026 30.300 0.113 0.000 1.047 95 R HN 0.569 nan 8.270 nan 0.000 0.468 96 V N 4.301 124.372 119.914 0.261 0.000 2.459 96 V HA 0.393 4.513 4.120 0.000 0.000 0.295 96 V C 0.196 176.504 176.094 0.357 0.000 1.029 96 V CA -0.687 61.805 62.300 0.320 0.000 0.874 96 V CB 1.566 33.618 31.823 0.383 0.000 0.985 96 V HN 0.639 nan 8.190 nan 0.000 0.438 97 V N 1.794 121.840 119.914 0.219 0.000 3.158 97 V HA 0.845 4.966 4.120 0.000 0.000 0.315 97 V C -0.185 175.746 176.094 -0.272 0.000 1.148 97 V CA -0.678 61.614 62.300 -0.015 0.000 1.042 97 V CB 2.159 33.931 31.823 -0.086 0.000 1.101 97 V HN 0.727 nan 8.190 nan 0.000 0.448 98 S N 0.144 115.441 115.700 -0.672 0.000 2.509 98 S HA 0.652 5.122 4.470 0.000 0.000 0.297 98 S C -0.679 173.752 174.600 -0.282 0.000 1.118 98 S CA -0.382 57.416 58.200 -0.669 0.000 1.074 98 S CB 0.977 63.561 63.200 -1.026 0.000 1.038 98 S HN 1.020 nan 8.310 nan 0.000 0.498 99 E N 2.395 122.522 120.200 -0.123 0.000 2.432 99 E HA 0.476 4.826 4.350 0.000 0.000 0.272 99 E C 0.103 176.726 176.600 0.038 0.000 0.937 99 E CA 0.071 56.448 56.400 -0.037 0.000 0.812 99 E CB 0.507 30.198 29.700 -0.015 0.000 1.377 99 E HN 1.021 nan 8.360 nan 0.000 0.399 100 G N 2.873 111.673 108.800 0.001 0.000 2.221 100 G HA2 -0.248 3.713 3.960 0.000 0.000 0.265 100 G HA3 -0.248 3.713 3.960 0.000 0.000 0.265 100 G C 0.925 175.839 174.900 0.023 0.000 1.041 100 G CA 0.450 45.559 45.100 0.015 0.000 0.807 100 G HN 1.548 nan 8.290 nan 0.000 0.502 101 G N -1.512 107.294 108.800 0.010 0.000 2.189 101 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 101 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 101 G C 0.390 175.361 174.900 0.118 0.000 0.975 101 G CA 1.342 46.475 45.100 0.055 0.000 0.644 101 G HN 0.973 nan 8.290 nan 0.000 0.537 102 K N 1.329 121.801 120.400 0.120 0.000 2.130 102 K HA 0.474 4.794 4.320 0.000 0.000 0.268 102 K C -2.300 174.445 176.600 0.242 0.000 0.983 102 K CA -1.929 54.469 56.287 0.185 0.000 0.893 102 K CB 2.032 34.644 32.500 0.187 0.000 1.066 102 K HN 0.055 nan 8.250 nan 0.000 0.450 103 P HA 0.162 nan 4.420 nan 0.000 0.278 103 P C -1.313 176.126 177.300 0.232 0.000 1.238 103 P CA -0.258 63.063 63.100 0.369 0.000 0.794 103 P CB 0.965 32.882 31.700 0.362 0.000 0.955 104 K N 0.925 121.406 120.400 0.134 0.000 2.464 104 K HA 0.429 4.749 4.320 0.000 0.000 0.253 104 K C -0.473 176.145 176.600 0.030 0.000 0.933 104 K CA -1.166 55.113 56.287 -0.014 0.000 0.801 104 K CB 2.557 34.914 32.500 -0.238 0.000 1.271 104 K HN 0.297 nan 8.250 nan 0.000 0.430 105 V N -0.393 119.522 119.914 0.001 0.000 2.686 105 V HA 0.523 4.643 4.120 0.000 0.000 0.295 105 V C -0.232 175.851 176.094 -0.020 0.000 1.057 105 V CA -0.613 61.699 62.300 0.021 0.000 1.012 105 V CB 1.223 32.965 31.823 -0.134 0.000 1.006 105 V HN 0.794 nan 8.190 nan 0.000 0.477 106 R N 3.067 123.580 120.500 0.022 0.000 2.409 106 R HA 0.762 5.102 4.340 0.000 0.000 0.313 106 R C -0.950 175.348 176.300 -0.004 0.000 0.953 106 R CA -0.356 55.723 56.100 -0.035 0.000 0.849 106 R CB 1.831 32.118 30.300 -0.023 0.000 1.171 106 R HN 1.085 nan 8.270 nan 0.000 0.458 107 V N 0.241 120.113 119.914 -0.071 0.000 3.167 107 V HA 0.636 4.757 4.120 0.000 0.000 0.310 107 V C -1.157 174.921 176.094 -0.028 0.000 1.207 107 V CA -1.151 61.129 62.300 -0.033 0.000 1.059 107 V CB 1.797 33.535 31.823 -0.141 0.000 1.079 107 V HN 0.848 nan 8.190 nan 0.000 0.446 108 C N 2.463 121.801 119.300 0.062 0.000 2.281 108 C HA 0.798 5.258 4.460 0.000 0.000 0.323 108 C C -1.126 173.992 174.990 0.214 0.000 1.270 108 C CA -0.352 58.726 59.018 0.100 0.000 1.559 108 C CB -0.359 27.446 27.740 0.108 0.000 2.239 108 C HN 0.990 nan 8.230 nan 0.000 0.488 109 Y N 5.890 126.211 120.300 0.034 0.000 2.338 109 Y HA 0.549 5.099 4.550 0.000 0.000 0.333 109 Y C 0.654 176.608 175.900 0.090 0.000 0.968 109 Y CA -1.005 57.166 58.100 0.119 0.000 1.123 109 Y CB 0.600 39.144 38.460 0.139 0.000 1.165 109 Y HN 0.881 nan 8.280 nan 0.000 0.452 110 R N 4.116 124.520 120.500 -0.161 0.000 3.333 110 R HA -0.214 4.126 4.340 0.000 0.000 0.256 110 R C 1.027 177.266 176.300 -0.100 0.000 1.010 110 R CA 1.014 56.976 56.100 -0.229 0.000 0.680 110 R CB -1.914 28.104 30.300 -0.470 0.000 1.102 110 R HN 1.443 nan 8.270 nan 0.000 0.440 111 G N -0.671 108.117 108.800 -0.019 0.000 2.189 111 G HA2 -0.382 3.578 3.960 0.000 0.000 0.267 111 G HA3 -0.382 3.578 3.960 0.000 0.000 0.267 111 G C 0.013 174.909 174.900 -0.007 0.000 0.975 111 G CA 0.985 46.083 45.100 -0.004 0.000 0.644 111 G HN 0.693 nan 8.290 nan 0.000 0.537 112 E N 0.106 120.300 120.200 -0.011 0.000 2.263 112 E HA 0.563 4.913 4.350 0.000 0.000 0.264 112 E C -1.347 175.245 176.600 -0.012 0.000 0.923 112 E CA -1.135 55.254 56.400 -0.018 0.000 0.802 112 E CB 1.614 31.293 29.700 -0.036 0.000 1.228 112 E HN 0.001 nan 8.360 nan 0.000 0.417 113 D N 1.555 121.931 120.400 -0.039 0.000 2.336 113 D HA 0.131 4.772 4.640 0.000 0.000 0.249 113 D C -0.986 175.241 176.300 -0.123 0.000 1.213 113 D CA -0.229 53.733 54.000 -0.064 0.000 0.870 113 D CB 0.415 41.179 40.800 -0.060 0.000 1.076 113 D HN 0.187 nan 8.370 nan 0.000 0.483 114 K N 2.108 122.401 120.400 -0.178 0.000 2.375 114 K HA 0.501 4.821 4.320 0.000 0.000 0.249 114 K C -0.361 175.959 176.600 -0.466 0.000 0.942 114 K CA -0.767 55.305 56.287 -0.359 0.000 0.806 114 K CB 1.772 34.034 32.500 -0.397 0.000 1.227 114 K HN 0.504 nan 8.250 nan 0.000 0.430 115 T N -1.234 112.941 114.554 -0.633 0.000 2.863 115 T HA 0.784 5.134 4.350 0.000 0.000 0.285 115 T C -0.479 173.704 174.700 -0.862 0.000 1.009 115 T CA -0.680 61.084 62.100 -0.560 0.000 0.989 115 T CB 0.584 69.216 68.868 -0.394 0.000 1.004 115 T HN 0.303 nan 8.240 nan 0.000 0.455 116 F N 0.614 120.381 119.950 -0.305 0.000 2.569 116 F HA 0.524 5.051 4.527 0.000 0.000 0.312 116 F C -0.454 175.185 175.800 -0.268 0.000 1.109 116 F CA -1.317 56.523 58.000 -0.266 0.000 0.919 116 F CB 1.570 40.464 39.000 -0.176 0.000 1.211 116 F HN 0.558 nan 8.300 nan 0.000 0.446 117 Y N 2.704 123.085 120.300 0.135 0.000 2.426 117 Y HA 0.143 4.693 4.550 0.000 0.000 0.344 117 Y C -1.406 174.528 175.900 0.056 0.000 1.256 117 Y CA -1.395 56.749 58.100 0.072 0.000 1.451 117 Y CB -0.061 38.428 38.460 0.049 0.000 1.342 117 Y HN 0.375 nan 8.280 nan 0.000 0.600 118 P HA -0.198 nan 4.420 nan 0.000 0.216 118 P C 1.130 178.473 177.300 0.072 0.000 1.150 118 P CA 1.977 65.126 63.100 0.081 0.000 0.837 118 P CB 0.187 31.934 31.700 0.078 0.000 0.786 119 E N 0.534 120.797 120.200 0.104 0.000 2.204 119 E HA -0.195 4.155 4.350 0.000 0.000 0.194 119 E C 1.537 178.178 176.600 0.069 0.000 0.989 119 E CA 1.212 57.653 56.400 0.068 0.000 0.824 119 E CB -0.908 28.817 29.700 0.042 0.000 0.756 119 E HN 0.403 nan 8.360 nan 0.000 0.477 120 E N 0.476 120.748 120.200 0.120 0.000 2.107 120 E HA -0.057 4.293 4.350 0.000 0.000 0.191 120 E C 2.175 178.764 176.600 -0.018 0.000 0.982 120 E CA 0.505 56.965 56.400 0.100 0.000 0.809 120 E CB 0.051 29.891 29.700 0.233 0.000 0.756 120 E HN 0.205 nan 8.360 nan 0.000 0.459 121 I N 1.112 121.655 120.570 -0.045 0.000 2.202 121 I HA -0.189 3.981 4.170 0.000 0.000 0.242 121 I C 2.297 178.352 176.117 -0.105 0.000 1.091 121 I CA 1.164 62.383 61.300 -0.134 0.000 1.368 121 I CB -1.107 36.796 38.000 -0.162 0.000 1.058 121 I HN -0.022 nan 8.210 nan 0.000 0.410 122 S N 1.094 116.761 115.700 -0.055 0.000 2.400 122 S HA -0.157 4.313 4.470 0.000 0.000 0.232 122 S C 2.140 176.723 174.600 -0.029 0.000 1.025 122 S CA 1.645 59.825 58.200 -0.033 0.000 0.993 122 S CB -0.326 62.876 63.200 0.003 0.000 0.808 122 S HN 0.655 nan 8.310 nan 0.000 0.478 123 S N 1.427 117.114 115.700 -0.023 0.000 2.423 123 S HA -0.007 4.463 4.470 0.000 0.000 0.231 123 S C 1.794 176.369 174.600 -0.041 0.000 1.014 123 S CA 0.843 59.032 58.200 -0.018 0.000 0.965 123 S CB -0.455 62.745 63.200 0.002 0.000 0.785 123 S HN 0.444 nan 8.310 nan 0.000 0.495 124 M N 0.782 120.336 119.600 -0.076 0.000 2.200 124 M HA 0.015 4.495 4.480 0.000 0.000 0.265 124 M C 2.192 178.437 176.300 -0.091 0.000 1.066 124 M CA 1.050 56.287 55.300 -0.106 0.000 1.127 124 M CB -0.437 32.053 32.600 -0.184 0.000 1.379 124 M HN 0.233 nan 8.290 nan 0.000 0.420 125 V N 0.725 120.590 119.914 -0.080 0.000 2.307 125 V HA -0.227 3.894 4.120 0.000 0.000 0.245 125 V C 2.285 178.358 176.094 -0.034 0.000 1.045 125 V CA 1.539 63.804 62.300 -0.058 0.000 1.024 125 V CB -0.613 31.180 31.823 -0.050 0.000 0.651 125 V HN 0.439 nan 8.190 nan 0.000 0.449 126 L N 0.143 121.351 121.223 -0.025 0.000 2.042 126 L HA -0.209 4.131 4.340 0.000 0.000 0.210 126 L C 2.767 179.630 176.870 -0.012 0.000 1.076 126 L CA 1.964 56.797 54.840 -0.012 0.000 0.749 126 L CB -0.770 41.286 42.059 -0.006 0.000 0.893 126 L HN 0.438 nan 8.230 nan 0.000 0.432 127 S N 0.042 115.730 115.700 -0.019 0.000 2.365 127 S HA -0.299 4.171 4.470 0.000 0.000 0.225 127 S C 2.120 176.711 174.600 -0.016 0.000 1.039 127 S CA 1.993 60.183 58.200 -0.017 0.000 1.033 127 S CB -0.175 63.011 63.200 -0.024 0.000 0.887 127 S HN 0.352 nan 8.310 nan 0.000 0.447 128 K N -0.347 120.037 120.400 -0.026 0.000 2.057 128 K HA -0.094 4.226 4.320 0.000 0.000 0.207 128 K C 2.171 178.766 176.600 -0.009 0.000 1.049 128 K CA 1.580 57.853 56.287 -0.023 0.000 0.931 128 K CB -0.193 32.285 32.500 -0.037 0.000 0.714 128 K HN 0.326 nan 8.250 nan 0.000 0.440 129 M N 1.440 121.036 119.600 -0.006 0.000 2.117 129 M HA -0.137 4.344 4.480 0.000 0.000 0.262 129 M C 2.074 178.382 176.300 0.013 0.000 1.065 129 M CA 1.521 56.823 55.300 0.003 0.000 1.114 129 M CB -0.930 31.672 32.600 0.003 0.000 1.361 129 M HN 0.166 nan 8.290 nan 0.000 0.408 130 K N 0.715 121.124 120.400 0.014 0.000 2.032 130 K HA -0.188 4.132 4.320 0.000 0.000 0.209 130 K C 1.745 178.363 176.600 0.031 0.000 1.048 130 K CA 1.673 57.974 56.287 0.024 0.000 0.927 130 K CB -0.020 32.490 32.500 0.017 0.000 0.712 130 K HN 0.419 nan 8.250 nan 0.000 0.441 131 E N -0.310 119.903 120.200 0.021 0.000 2.152 131 E HA -0.104 4.246 4.350 0.000 0.000 0.192 131 E C 1.950 178.571 176.600 0.034 0.000 0.983 131 E CA 1.415 57.829 56.400 0.024 0.000 0.818 131 E CB -0.030 29.677 29.700 0.011 0.000 0.758 131 E HN 0.365 nan 8.360 nan 0.000 0.467 132 T N 1.235 115.807 114.554 0.029 0.000 2.665 132 T HA -0.228 4.122 4.350 0.000 0.000 0.268 132 T C 2.057 176.797 174.700 0.068 0.000 1.035 132 T CA 1.485 63.607 62.100 0.036 0.000 1.151 132 T CB -0.276 68.600 68.868 0.014 0.000 0.862 132 T HN 0.274 nan 8.240 nan 0.000 0.438 133 A N 1.377 124.235 122.820 0.064 0.000 1.902 133 A HA -0.133 4.187 4.320 0.000 0.000 0.217 133 A C 2.224 179.894 177.584 0.143 0.000 1.181 133 A CA 1.644 53.744 52.037 0.104 0.000 0.623 133 A CB -0.515 18.531 19.000 0.078 0.000 0.818 133 A HN 0.586 nan 8.150 nan 0.000 0.443 134 E N -0.238 120.020 120.200 0.097 0.000 2.031 134 E HA -0.109 4.242 4.350 0.000 0.000 0.193 134 E C 2.396 179.038 176.600 0.071 0.000 0.994 134 E CA 0.895 57.343 56.400 0.080 0.000 0.800 134 E CB -0.350 29.380 29.700 0.051 0.000 0.752 134 E HN 0.591 nan 8.360 nan 0.000 0.447 135 A N 1.017 123.879 122.820 0.070 0.000 1.903 135 A HA -0.268 4.052 4.320 0.000 0.000 0.219 135 A C 2.088 179.721 177.584 0.081 0.000 1.191 135 A CA 1.942 54.016 52.037 0.063 0.000 0.638 135 A CB -0.878 18.160 19.000 0.063 0.000 0.823 135 A HN 0.463 nan 8.150 nan 0.000 0.451 136 Y N -0.051 120.253 120.300 0.006 0.000 2.206 136 Y HA 0.013 4.563 4.550 0.000 0.000 0.292 136 Y C 1.927 177.830 175.900 0.005 0.000 1.123 136 Y CA 1.725 59.827 58.100 0.003 0.000 1.142 136 Y CB -0.261 38.200 38.460 0.001 0.000 1.006 136 Y HN 0.173 nan 8.280 nan 0.000 0.518 137 L N -0.267 120.963 121.223 0.012 0.000 2.217 137 L HA 0.054 4.394 4.340 0.000 0.000 0.211 137 L C 1.866 178.689 176.870 -0.079 0.000 1.107 137 L CA 1.046 55.844 54.840 -0.071 0.000 0.783 137 L CB -0.792 41.320 42.059 0.088 0.000 0.919 137 L HN 0.558 nan 8.230 nan 0.000 0.442 138 G N 0.328 109.104 108.800 -0.039 0.000 2.143 138 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 138 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 138 G C 0.068 174.969 174.900 0.001 0.000 0.991 138 G CA 0.571 45.652 45.100 -0.031 0.000 0.689 138 G HN 0.536 nan 8.290 nan 0.000 0.522 139 Q N -1.772 118.051 119.800 0.037 0.000 2.565 139 Q HA 0.720 5.060 4.340 0.000 0.000 0.294 139 Q C -3.346 172.697 176.000 0.072 0.000 1.005 139 Q CA -2.367 53.470 55.803 0.057 0.000 0.771 139 Q CB 1.458 30.311 28.738 0.192 0.000 1.486 139 Q HN 0.104 nan 8.270 nan 0.000 0.422 140 P HA 0.138 nan 4.420 nan 0.000 0.271 140 P C -1.069 176.350 177.300 0.199 0.000 1.218 140 P CA -0.264 62.866 63.100 0.051 0.000 0.780 140 P CB 0.727 32.380 31.700 -0.078 0.000 0.901 141 V N 4.486 124.485 119.914 0.142 0.000 2.350 141 V HA 0.250 4.371 4.120 0.000 0.000 0.285 141 V C 0.785 176.948 176.094 0.115 0.000 1.014 141 V CA -0.042 62.350 62.300 0.154 0.000 0.831 141 V CB 1.188 33.078 31.823 0.113 0.000 1.000 141 V HN 0.550 nan 8.190 nan 0.000 0.433 142 K N 2.039 122.526 120.400 0.146 0.000 2.464 142 K HA 0.312 4.632 4.320 0.000 0.000 0.206 142 K C -0.196 176.290 176.600 -0.190 0.000 1.186 142 K CA -0.066 56.217 56.287 -0.006 0.000 0.990 142 K CB 0.730 33.234 32.500 0.007 0.000 1.003 142 K HN 0.702 nan 8.250 nan 0.000 0.562 143 H N -0.188 118.950 119.070 0.114 0.000 2.572 143 H HA 0.647 5.203 4.556 0.001 0.000 0.359 143 H C -1.111 174.258 175.328 0.068 0.000 1.134 143 H CA -0.703 55.403 56.048 0.098 0.000 1.187 143 H CB 2.122 31.968 29.762 0.139 0.000 1.597 143 H HN 0.133 nan 8.280 nan 0.000 0.524 144 A N 2.008 124.917 122.820 0.149 0.000 2.549 144 A HA 0.572 4.892 4.320 0.000 0.000 0.297 144 A C -1.277 176.348 177.584 0.069 0.000 1.061 144 A CA -0.670 51.421 52.037 0.090 0.000 0.690 144 A CB 1.194 20.225 19.000 0.053 0.000 1.287 144 A HN 0.470 nan 8.150 nan 0.000 0.402 145 V N 2.485 122.424 119.914 0.042 0.000 2.465 145 V HA 0.404 4.525 4.120 0.000 0.000 0.279 145 V C -0.165 175.933 176.094 0.006 0.000 1.045 145 V CA 0.096 62.406 62.300 0.017 0.000 0.938 145 V CB 0.854 32.676 31.823 -0.001 0.000 0.986 145 V HN 0.630 nan 8.190 nan 0.000 0.467 146 I N 4.103 124.672 120.570 -0.001 0.000 2.530 146 I HA 0.507 4.677 4.170 0.000 0.000 0.297 146 I C 0.335 176.431 176.117 -0.035 0.000 1.011 146 I CA -0.445 60.849 61.300 -0.011 0.000 1.107 146 I CB 2.417 40.416 38.000 -0.000 0.000 1.285 146 I HN 0.668 nan 8.210 nan 0.000 0.436 147 T N 2.721 117.241 114.554 -0.057 0.000 2.929 147 T HA 0.787 5.138 4.350 0.000 0.000 0.284 147 T C -0.310 174.295 174.700 -0.159 0.000 1.014 147 T CA -0.693 61.347 62.100 -0.100 0.000 1.051 147 T CB 1.899 70.709 68.868 -0.096 0.000 1.028 147 T HN 0.509 nan 8.240 nan 0.000 0.485 148 V N -1.975 117.796 119.914 -0.239 0.000 3.078 148 V HA 0.797 4.917 4.120 0.000 0.000 0.311 148 V C -3.215 172.537 176.094 -0.571 0.000 1.138 148 V CA -3.310 58.706 62.300 -0.473 0.000 1.007 148 V CB 1.537 33.148 31.823 -0.355 0.000 1.045 148 V HN 0.708 nan 8.190 nan 0.000 0.432 149 P HA 0.270 nan 4.420 nan 0.000 0.269 149 P C 0.713 177.642 177.300 -0.618 0.000 1.209 149 P CA 0.530 63.141 63.100 -0.815 0.000 0.776 149 P CB 0.921 31.849 31.700 -1.287 0.000 0.876 150 A N 2.792 125.396 122.820 -0.359 0.000 2.019 150 A HA -0.208 4.113 4.320 0.000 0.000 0.219 150 A C 1.602 179.156 177.584 -0.050 0.000 1.164 150 A CA 1.594 53.542 52.037 -0.149 0.000 0.644 150 A CB -1.667 17.303 19.000 -0.049 0.000 0.805 150 A HN 0.745 nan 8.150 nan 0.000 0.449 151 Y N -3.781 116.555 120.300 0.060 0.000 2.546 151 Y HA 0.430 4.981 4.550 0.001 0.000 0.287 151 Y C 0.264 176.296 175.900 0.221 0.000 1.158 151 Y CA -1.669 56.497 58.100 0.111 0.000 1.307 151 Y CB -0.778 37.735 38.460 0.089 0.000 1.036 151 Y HN 0.064 nan 8.280 nan 0.000 0.532 152 F N 4.280 124.087 119.950 -0.237 0.000 2.608 152 F HA 0.061 4.589 4.527 0.000 0.000 0.380 152 F C 0.760 176.556 175.800 -0.006 0.000 1.083 152 F CA -0.937 57.004 58.000 -0.099 0.000 1.266 152 F CB -0.095 38.805 39.000 -0.166 0.000 1.076 152 F HN 0.331 nan 8.300 nan 0.000 0.574 153 N N 1.455 120.200 118.700 0.074 0.000 2.418 153 N HA 0.104 4.844 4.740 0.000 0.000 0.283 153 N C 0.440 175.959 175.510 0.014 0.000 1.267 153 N CA -0.393 52.681 53.050 0.039 0.000 0.975 153 N CB 0.286 38.780 38.487 0.012 0.000 1.167 153 N HN 0.369 nan 8.380 nan 0.000 0.581 154 D N -1.027 119.380 120.400 0.011 0.000 2.178 154 D HA -0.142 4.499 4.640 0.000 0.000 0.202 154 D C 1.550 177.842 176.300 -0.014 0.000 0.974 154 D CA 1.042 55.047 54.000 0.008 0.000 0.841 154 D CB -0.393 40.413 40.800 0.009 0.000 0.953 154 D HN 0.569 nan 8.370 nan 0.000 0.478 155 S N 0.144 115.822 115.700 -0.036 0.000 2.368 155 S HA -0.183 4.287 4.470 0.000 0.000 0.225 155 S C 1.847 176.395 174.600 -0.087 0.000 1.030 155 S CA 1.219 59.387 58.200 -0.053 0.000 0.999 155 S CB 0.013 63.181 63.200 -0.055 0.000 0.844 155 S HN 0.236 nan 8.310 nan 0.000 0.459 156 Q N 0.106 119.808 119.800 -0.164 0.000 2.083 156 Q HA 0.010 4.350 4.340 0.000 0.000 0.198 156 Q C 2.544 178.515 176.000 -0.049 0.000 0.969 156 Q CA 1.147 56.768 55.803 -0.303 0.000 0.838 156 Q CB -0.147 28.030 28.738 -0.934 0.000 0.900 156 Q HN 0.501 nan 8.270 nan 0.000 0.436 157 R N 0.383 120.916 120.500 0.054 0.000 2.083 157 R HA -0.209 4.131 4.340 0.000 0.000 0.237 157 R C 2.336 178.669 176.300 0.056 0.000 1.137 157 R CA 1.591 57.759 56.100 0.113 0.000 0.951 157 R CB -0.223 30.131 30.300 0.090 0.000 0.851 157 R HN 0.146 nan 8.270 nan 0.000 0.434 158 Q N 0.668 120.480 119.800 0.019 0.000 2.084 158 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 158 Q C 1.938 177.939 176.000 0.001 0.000 0.978 158 Q CA 2.046 57.853 55.803 0.006 0.000 0.844 158 Q CB -0.263 28.469 28.738 -0.009 0.000 0.898 158 Q HN 0.358 nan 8.270 nan 0.000 0.426 159 A N -0.921 121.894 122.820 -0.008 0.000 1.972 159 A HA -0.149 4.171 4.320 0.000 0.000 0.219 159 A C 2.236 179.833 177.584 0.022 0.000 1.169 159 A CA 1.852 53.884 52.037 -0.009 0.000 0.635 159 A CB -0.851 18.134 19.000 -0.025 0.000 0.810 159 A HN 0.484 nan 8.150 nan 0.000 0.446 160 T N -0.361 114.225 114.554 0.054 0.000 2.777 160 T HA -0.120 4.230 4.350 0.000 0.000 0.266 160 T C 1.974 176.699 174.700 0.042 0.000 1.040 160 T CA 1.653 63.798 62.100 0.075 0.000 1.141 160 T CB -0.153 68.794 68.868 0.132 0.000 0.868 160 T HN 0.668 nan 8.240 nan 0.000 0.444 161 K N 0.919 121.339 120.400 0.034 0.000 2.097 161 K HA -0.157 4.164 4.320 0.000 0.000 0.206 161 K C 1.623 178.229 176.600 0.011 0.000 1.049 161 K CA 1.617 57.917 56.287 0.020 0.000 0.933 161 K CB -0.078 32.433 32.500 0.018 0.000 0.717 161 K HN 0.155 nan 8.250 nan 0.000 0.442 162 D N 0.807 121.210 120.400 0.006 0.000 2.117 162 D HA -0.136 4.504 4.640 0.000 0.000 0.197 162 D C 1.891 178.194 176.300 0.006 0.000 0.987 162 D CA 1.376 55.375 54.000 -0.001 0.000 0.829 162 D CB -0.420 40.371 40.800 -0.015 0.000 0.961 162 D HN 0.371 nan 8.370 nan 0.000 0.460 163 A N 1.059 123.887 122.820 0.014 0.000 1.903 163 A HA -0.157 4.164 4.320 0.000 0.000 0.219 163 A C 2.415 180.006 177.584 0.010 0.000 1.191 163 A CA 2.510 54.557 52.037 0.017 0.000 0.638 163 A CB -1.296 17.718 19.000 0.024 0.000 0.823 163 A HN 0.330 nan 8.150 nan 0.000 0.451 164 G N -0.857 107.948 108.800 0.010 0.000 2.421 164 G HA2 0.004 3.965 3.960 0.000 0.000 0.216 164 G HA3 0.004 3.965 3.960 0.000 0.000 0.216 164 G C 1.779 176.677 174.900 -0.004 0.000 1.171 164 G CA 1.550 46.652 45.100 0.004 0.000 0.775 164 G HN 0.889 nan 8.290 nan 0.000 0.543 165 A N 0.864 123.682 122.820 -0.004 0.000 1.908 165 A HA -0.018 4.302 4.320 0.000 0.000 0.218 165 A C 2.400 179.981 177.584 -0.005 0.000 1.181 165 A CA 1.456 53.487 52.037 -0.010 0.000 0.627 165 A CB -0.406 18.588 19.000 -0.009 0.000 0.818 165 A HN 0.390 nan 8.150 nan 0.000 0.445 166 I N -0.263 120.309 120.570 0.004 0.000 2.361 166 I HA -0.238 3.932 4.170 0.000 0.000 0.251 166 I C 2.617 178.738 176.117 0.007 0.000 1.133 166 I CA 1.008 62.315 61.300 0.012 0.000 1.413 166 I CB -0.183 37.833 38.000 0.026 0.000 1.073 166 I HN 0.336 nan 8.210 nan 0.000 0.424 167 A N 0.399 123.220 122.820 0.001 0.000 2.235 167 A HA 0.259 4.579 4.320 0.000 0.000 0.208 167 A C 1.814 179.394 177.584 -0.007 0.000 1.172 167 A CA 0.798 52.833 52.037 -0.004 0.000 0.786 167 A CB -0.771 18.226 19.000 -0.006 0.000 0.804 167 A HN 0.591 nan 8.150 nan 0.000 0.479 168 G N -1.455 107.337 108.800 -0.012 0.000 2.137 168 G HA2 -0.193 3.767 3.960 0.000 0.000 0.237 168 G HA3 -0.193 3.767 3.960 0.000 0.000 0.237 168 G C -0.111 174.766 174.900 -0.038 0.000 1.002 168 G CA 0.294 45.381 45.100 -0.022 0.000 0.702 168 G HN 0.454 nan 8.290 nan 0.000 0.515 169 L N 0.604 121.805 121.223 -0.037 0.000 2.307 169 L HA 0.439 4.779 4.340 0.000 0.000 0.284 169 L C 0.389 177.214 176.870 -0.074 0.000 1.023 169 L CA -1.058 53.750 54.840 -0.054 0.000 0.810 169 L CB 1.601 43.648 42.059 -0.019 0.000 1.231 169 L HN 0.207 nan 8.230 nan 0.000 0.423 170 N N 2.728 121.337 118.700 -0.152 0.000 2.411 170 N HA 0.112 4.852 4.740 0.000 0.000 0.259 170 N C -0.955 174.546 175.510 -0.015 0.000 1.103 170 N CA -0.319 52.654 53.050 -0.128 0.000 0.954 170 N CB 1.375 39.678 38.487 -0.307 0.000 1.085 170 N HN 0.254 nan 8.380 nan 0.000 0.485 171 V N 6.561 126.487 119.914 0.020 0.000 2.372 171 V HA 0.069 4.189 4.120 0.000 0.000 0.261 171 V C 1.826 177.965 176.094 0.075 0.000 1.055 171 V CA -0.252 62.075 62.300 0.044 0.000 0.930 171 V CB 0.751 32.590 31.823 0.026 0.000 1.031 171 V HN 0.662 nan 8.190 nan 0.000 0.479 172 L N 3.800 125.086 121.223 0.105 0.000 2.083 172 L HA 0.053 4.394 4.340 0.000 0.000 0.209 172 L C 1.283 178.187 176.870 0.057 0.000 1.083 172 L CA 1.441 56.343 54.840 0.104 0.000 0.752 172 L CB -0.111 42.008 42.059 0.101 0.000 0.899 172 L HN 0.619 nan 8.230 nan 0.000 0.433 173 R N -0.764 119.759 120.500 0.038 0.000 2.725 173 R HA 0.271 4.611 4.340 0.000 0.000 0.254 173 R C -1.694 174.610 176.300 0.007 0.000 1.076 173 R CA -0.643 55.468 56.100 0.018 0.000 0.940 173 R CB 1.289 31.594 30.300 0.008 0.000 1.260 173 R HN -0.197 nan 8.270 nan 0.000 0.466 174 I N 6.237 126.808 120.570 0.002 0.000 2.312 174 I HA 0.313 4.483 4.170 0.000 0.000 0.291 174 I C 0.663 176.761 176.117 -0.032 0.000 1.031 174 I CA -0.257 61.037 61.300 -0.010 0.000 1.293 174 I CB 0.517 38.520 38.000 0.007 0.000 1.403 174 I HN 0.521 nan 8.210 nan 0.000 0.484 175 I N 4.224 124.759 120.570 -0.058 0.000 2.797 175 I HA 0.567 4.738 4.170 0.000 0.000 0.307 175 I C -0.099 175.943 176.117 -0.124 0.000 1.033 175 I CA -0.939 60.306 61.300 -0.092 0.000 1.071 175 I CB 1.907 39.842 38.000 -0.109 0.000 1.255 175 I HN 0.285 nan 8.210 nan 0.000 0.445 176 N N 3.210 121.820 118.700 -0.151 0.000 2.513 176 N HA 0.072 4.812 4.740 0.000 0.000 0.268 176 N C 0.507 175.910 175.510 -0.178 0.000 1.180 176 N CA 0.015 52.961 53.050 -0.173 0.000 0.948 176 N CB 1.367 39.759 38.487 -0.157 0.000 1.083 176 N HN 0.707 nan 8.380 nan 0.000 0.455 177 E N 2.185 122.276 120.200 -0.181 0.000 2.070 177 E HA -0.184 4.167 4.350 0.000 0.000 0.197 177 E C -0.761 175.776 176.600 -0.106 0.000 1.004 177 E CA 1.401 57.717 56.400 -0.140 0.000 0.805 177 E CB -0.522 29.087 29.700 -0.151 0.000 0.744 177 E HN 0.580 nan 8.360 nan 0.000 0.451 178 P HA -0.112 nan 4.420 nan 0.000 0.217 178 P C 1.168 178.408 177.300 -0.100 0.000 1.150 178 P CA 1.420 64.483 63.100 -0.062 0.000 0.832 178 P CB -0.036 31.640 31.700 -0.039 0.000 0.787 179 T N 0.405 114.821 114.554 -0.229 0.000 2.708 179 T HA -0.107 4.243 4.350 0.000 0.000 0.266 179 T C 2.086 176.575 174.700 -0.351 0.000 1.037 179 T CA 1.800 63.587 62.100 -0.520 0.000 1.146 179 T CB -0.942 67.484 68.868 -0.736 0.000 0.865 179 T HN 0.082 nan 8.240 nan 0.000 0.435 180 A N 1.610 124.305 122.820 -0.209 0.000 1.917 180 A HA 0.033 4.353 4.320 0.000 0.000 0.219 180 A C 2.660 180.234 177.584 -0.017 0.000 1.182 180 A CA 2.068 54.046 52.037 -0.098 0.000 0.633 180 A CB -1.196 17.761 19.000 -0.071 0.000 0.819 180 A HN 0.529 nan 8.150 nan 0.000 0.448 181 A N -0.265 122.556 122.820 0.003 0.000 1.902 181 A HA 0.151 4.471 4.320 0.000 0.000 0.217 181 A C 2.537 180.217 177.584 0.161 0.000 1.181 181 A CA 2.214 54.301 52.037 0.083 0.000 0.623 181 A CB -1.091 17.962 19.000 0.089 0.000 0.818 181 A HN 1.117 nan 8.150 nan 0.000 0.443 182 A N 0.028 122.930 122.820 0.136 0.000 1.883 182 A HA -0.128 4.192 4.320 0.000 0.000 0.217 182 A C 2.119 179.849 177.584 0.244 0.000 1.186 182 A CA 1.619 53.794 52.037 0.231 0.000 0.624 182 A CB -0.692 18.522 19.000 0.356 0.000 0.822 182 A HN 0.501 nan 8.150 nan 0.000 0.444 183 I N -0.092 120.583 120.570 0.175 0.000 2.208 183 I HA -0.331 3.840 4.170 0.000 0.000 0.245 183 I C 2.951 179.136 176.117 0.113 0.000 1.097 183 I CA 1.073 62.463 61.300 0.150 0.000 1.363 183 I CB -0.352 37.687 38.000 0.064 0.000 1.051 183 I HN 0.371 nan 8.210 nan 0.000 0.413 184 A N 0.042 122.911 122.820 0.082 0.000 1.948 184 A HA -0.248 4.072 4.320 0.000 0.000 0.220 184 A C 1.914 179.371 177.584 -0.212 0.000 1.177 184 A CA 1.753 53.778 52.037 -0.020 0.000 0.636 184 A CB -0.934 17.941 19.000 -0.208 0.000 0.815 184 A HN 0.516 nan 8.150 nan 0.000 0.449 185 Y N -0.802 119.496 120.300 -0.004 0.000 2.466 185 Y HA 0.349 4.899 4.550 0.000 0.000 0.272 185 Y C 1.781 177.697 175.900 0.026 0.000 1.169 185 Y CA 0.160 58.252 58.100 -0.014 0.000 1.285 185 Y CB -0.118 38.326 38.460 -0.026 0.000 1.078 185 Y HN 0.445 nan 8.280 nan 0.000 0.523 186 G N 0.536 109.421 108.800 0.141 0.000 2.179 186 G HA2 -0.318 3.643 3.960 0.000 0.000 0.257 186 G HA3 -0.318 3.643 3.960 0.000 0.000 0.257 186 G C 0.926 175.883 174.900 0.095 0.000 1.010 186 G CA 0.634 45.797 45.100 0.106 0.000 0.736 186 G HN 0.488 nan 8.290 nan 0.000 0.513 187 L N 0.407 121.706 121.223 0.127 0.000 2.362 187 L HA 0.046 4.387 4.340 0.000 0.000 0.219 187 L C 2.266 179.133 176.870 -0.006 0.000 1.134 187 L CA 1.381 56.263 54.840 0.069 0.000 0.807 187 L CB -0.228 41.889 42.059 0.098 0.000 0.927 187 L HN 0.477 nan 8.230 nan 0.000 0.447 188 D N -0.385 120.025 120.400 0.017 0.000 2.328 188 D HA -0.079 4.561 4.640 0.000 0.000 0.221 188 D C 1.147 177.412 176.300 -0.058 0.000 1.072 188 D CA 0.133 54.075 54.000 -0.097 0.000 0.850 188 D CB 0.131 40.900 40.800 -0.051 0.000 0.922 188 D HN 0.271 nan 8.370 nan 0.000 0.516 189 R N -0.007 120.480 120.500 -0.022 0.000 2.637 189 R HA 0.267 4.607 4.340 0.000 0.000 0.446 189 R C 0.826 177.116 176.300 -0.016 0.000 1.024 189 R CA -0.430 55.660 56.100 -0.017 0.000 1.080 189 R CB 0.674 30.976 30.300 0.004 0.000 1.421 189 R HN -0.143 nan 8.270 nan 0.000 0.593 190 R N 0.209 120.689 120.500 -0.033 0.000 2.254 190 R HA 0.262 4.602 4.340 0.000 0.000 0.195 190 R C 0.987 177.265 176.300 -0.035 0.000 0.957 190 R CA 0.757 56.840 56.100 -0.029 0.000 1.024 190 R CB 0.688 30.965 30.300 -0.039 0.000 0.952 190 R HN 0.419 nan 8.270 nan 0.000 0.484 191 G N -0.621 108.152 108.800 -0.046 0.000 2.278 191 G HA2 0.186 4.146 3.960 0.000 0.000 0.265 191 G HA3 0.186 4.146 3.960 0.000 0.000 0.265 191 G C -1.349 173.519 174.900 -0.054 0.000 1.329 191 G CA -0.454 44.622 45.100 -0.041 0.000 1.017 191 G HN 0.291 nan 8.290 nan 0.000 0.472 192 A N -1.022 121.770 122.820 -0.046 0.000 2.296 192 A HA 0.929 5.249 4.320 0.000 0.000 0.264 192 A C 1.138 178.683 177.584 -0.066 0.000 1.097 192 A CA 1.211 53.217 52.037 -0.051 0.000 0.811 192 A CB 0.255 19.234 19.000 -0.036 0.000 1.072 192 A HN 2.856 nan 8.150 nan 0.000 0.495 193 G N 0.086 108.844 108.800 -0.070 0.000 3.367 193 G HA2 0.110 4.070 3.960 0.000 0.000 0.686 193 G HA3 0.110 4.070 3.960 0.000 0.000 0.686 193 G C -0.506 174.319 174.900 -0.126 0.000 1.146 193 G CA -0.120 44.928 45.100 -0.087 0.000 0.913 193 G HN 1.000 nan 8.290 nan 0.000 0.554 194 E N 1.648 121.786 120.200 -0.102 0.000 2.414 194 E HA 0.258 4.608 4.350 0.000 0.000 0.263 194 E C 0.341 176.813 176.600 -0.214 0.000 1.000 194 E CA 0.233 56.566 56.400 -0.112 0.000 0.914 194 E CB 0.488 30.163 29.700 -0.042 0.000 0.948 194 E HN 0.506 nan 8.360 nan 0.000 0.444 195 R N 3.512 123.879 120.500 -0.222 0.000 2.534 195 R HA 0.311 4.651 4.340 0.000 0.000 0.301 195 R C -0.776 175.520 176.300 -0.008 0.000 0.961 195 R CA -0.623 55.293 56.100 -0.307 0.000 0.871 195 R CB 1.198 31.335 30.300 -0.272 0.000 1.170 195 R HN 0.518 nan 8.270 nan 0.000 0.446 196 N N 1.227 120.100 118.700 0.288 0.000 2.419 196 N HA 0.364 5.104 4.740 0.000 0.000 0.277 196 N C -1.253 174.368 175.510 0.185 0.000 1.006 196 N CA -0.526 52.658 53.050 0.223 0.000 0.923 196 N CB 2.193 40.803 38.487 0.205 0.000 1.140 196 N HN 0.051 nan 8.380 nan 0.000 0.488 197 V N 2.667 122.651 119.914 0.116 0.000 2.656 197 V HA 0.421 4.541 4.120 0.000 0.000 0.307 197 V C -0.592 175.551 176.094 0.082 0.000 1.051 197 V CA -0.837 61.512 62.300 0.082 0.000 0.893 197 V CB 1.960 33.839 31.823 0.094 0.000 0.999 197 V HN 0.507 nan 8.190 nan 0.000 0.426 198 L N 5.406 126.657 121.223 0.046 0.000 2.313 198 L HA 0.698 5.038 4.340 0.000 0.000 0.283 198 L C -1.102 175.814 176.870 0.075 0.000 1.013 198 L CA -0.288 54.604 54.840 0.086 0.000 0.816 198 L CB 1.341 43.489 42.059 0.148 0.000 1.236 198 L HN 0.561 nan 8.230 nan 0.000 0.419 199 I N 5.419 126.048 120.570 0.098 0.000 2.321 199 I HA 0.274 4.444 4.170 0.000 0.000 0.291 199 I C -0.789 175.423 176.117 0.159 0.000 0.998 199 I CA 0.068 61.432 61.300 0.106 0.000 1.227 199 I CB 1.252 39.294 38.000 0.069 0.000 1.368 199 I HN 0.428 nan 8.210 nan 0.000 0.466 200 F N 6.411 126.394 119.950 0.056 0.000 2.332 200 F HA 0.430 4.957 4.527 0.000 0.000 0.368 200 F C -0.342 175.554 175.800 0.161 0.000 1.110 200 F CA -0.428 57.651 58.000 0.132 0.000 1.087 200 F CB 0.580 39.671 39.000 0.153 0.000 1.235 200 F HN 0.391 nan 8.300 nan 0.000 0.470 201 D N 7.074 127.470 120.400 -0.007 0.000 2.446 201 D HA 0.208 4.848 4.640 0.000 0.000 0.251 201 D C -1.723 174.650 176.300 0.122 0.000 1.137 201 D CA -0.318 53.717 54.000 0.058 0.000 0.890 201 D CB 1.119 41.925 40.800 0.011 0.000 1.071 201 D HN 0.506 nan 8.370 nan 0.000 0.528 202 L N 4.227 125.548 121.223 0.164 0.000 2.301 202 L HA 0.739 5.080 4.340 0.000 0.000 0.278 202 L C 0.422 177.382 176.870 0.151 0.000 1.022 202 L CA -0.188 54.762 54.840 0.183 0.000 0.854 202 L CB 1.193 43.277 42.059 0.041 0.000 1.226 202 L HN 0.364 nan 8.230 nan 0.000 0.429 203 G N 2.362 111.239 108.800 0.128 0.000 2.945 203 G HA2 0.410 4.370 3.960 0.000 0.000 0.156 203 G HA3 0.410 4.370 3.960 0.000 0.000 0.156 203 G C 0.638 175.586 174.900 0.081 0.000 1.375 203 G CA 0.016 45.177 45.100 0.102 0.000 1.039 203 G HN 0.665 nan 8.290 nan 0.000 0.586 204 G N -1.200 107.663 108.800 0.105 0.000 2.492 204 G HA2 0.331 4.291 3.960 0.000 0.000 0.214 204 G HA3 0.331 4.291 3.960 0.000 0.000 0.214 204 G C 1.184 176.129 174.900 0.075 0.000 1.147 204 G CA 1.461 46.631 45.100 0.117 0.000 0.809 204 G HN 1.044 nan 8.290 nan 0.000 0.533 205 G N -0.888 107.963 108.800 0.086 0.000 2.695 205 G HA2 0.368 4.328 3.960 0.000 0.000 0.205 205 G HA3 0.368 4.328 3.960 0.000 0.000 0.205 205 G C 0.447 175.371 174.900 0.040 0.000 1.068 205 G CA 1.004 46.147 45.100 0.072 0.000 0.842 205 G HN 0.718 nan 8.290 nan 0.000 0.628 206 T N -2.109 112.484 114.554 0.065 0.000 2.906 206 T HA 0.686 5.036 4.350 0.000 0.000 0.295 206 T C -1.752 173.040 174.700 0.153 0.000 1.061 206 T CA -0.917 61.230 62.100 0.079 0.000 1.000 206 T CB 2.721 71.638 68.868 0.081 0.000 1.103 206 T HN 0.147 nan 8.240 nan 0.000 0.486 207 F N 1.639 121.564 119.950 -0.042 0.000 2.507 207 F HA 0.644 5.171 4.527 0.000 0.000 0.328 207 F C -1.524 174.227 175.800 -0.082 0.000 1.136 207 F CA -1.466 56.479 58.000 -0.091 0.000 0.930 207 F CB 1.480 40.417 39.000 -0.104 0.000 1.166 207 F HN 0.647 nan 8.300 nan 0.000 0.436 208 D N 5.577 125.662 120.400 -0.525 0.000 2.757 208 D HA 0.438 5.078 4.640 0.000 0.000 0.249 208 D C -1.169 174.754 176.300 -0.627 0.000 1.168 208 D CA -0.162 53.545 54.000 -0.488 0.000 0.870 208 D CB 2.983 43.702 40.800 -0.136 0.000 1.411 208 D HN 0.246 nan 8.370 nan 0.000 0.525 209 V N 1.565 121.133 119.914 -0.577 0.000 2.459 209 V HA 0.510 4.630 4.120 0.000 0.000 0.295 209 V C -0.046 175.974 176.094 -0.123 0.000 1.029 209 V CA -0.373 61.738 62.300 -0.315 0.000 0.874 209 V CB 1.894 33.548 31.823 -0.281 0.000 0.985 209 V HN 0.488 nan 8.190 nan 0.000 0.438 210 S N 2.963 118.645 115.700 -0.030 0.000 2.538 210 S HA 0.668 5.138 4.470 0.000 0.000 0.288 210 S C -0.688 173.947 174.600 0.059 0.000 1.108 210 S CA -0.577 57.631 58.200 0.014 0.000 0.971 210 S CB 2.041 65.249 63.200 0.013 0.000 1.041 210 S HN 0.425 nan 8.310 nan 0.000 0.483 211 V N 4.276 124.232 119.914 0.071 0.000 2.370 211 V HA 0.506 4.626 4.120 0.000 0.000 0.283 211 V C -0.522 175.631 176.094 0.098 0.000 1.023 211 V CA -0.486 61.870 62.300 0.094 0.000 0.857 211 V CB 0.890 32.771 31.823 0.097 0.000 0.985 211 V HN 0.708 nan 8.190 nan 0.000 0.443 212 L N 3.344 124.637 121.223 0.117 0.000 2.346 212 L HA 0.632 4.972 4.340 0.000 0.000 0.274 212 L C 0.026 176.965 176.870 0.115 0.000 1.007 212 L CA -0.334 54.594 54.840 0.147 0.000 0.818 212 L CB 2.214 44.413 42.059 0.233 0.000 1.284 212 L HN 0.582 nan 8.230 nan 0.000 0.424 213 S N 2.592 118.347 115.700 0.092 0.000 2.454 213 S HA 0.736 5.207 4.470 0.000 0.000 0.306 213 S C -0.656 173.907 174.600 -0.062 0.000 1.100 213 S CA -0.494 57.724 58.200 0.030 0.000 1.087 213 S CB 0.709 63.928 63.200 0.032 0.000 1.019 213 S HN 0.397 nan 8.310 nan 0.000 0.480 214 I N 3.430 123.902 120.570 -0.163 0.000 2.436 214 I HA 0.484 4.654 4.170 0.000 0.000 0.289 214 I C -1.057 174.917 176.117 -0.237 0.000 1.010 214 I CA -0.698 60.388 61.300 -0.356 0.000 1.098 214 I CB 2.089 39.766 38.000 -0.539 0.000 1.266 214 I HN 0.502 nan 8.210 nan 0.000 0.434 215 D N 4.557 124.832 120.400 -0.208 0.000 2.964 215 D HA 0.586 5.226 4.640 0.000 0.000 0.234 215 D C 0.188 176.413 176.300 -0.125 0.000 1.223 215 D CA -0.032 53.884 54.000 -0.141 0.000 0.889 215 D CB 1.943 42.691 40.800 -0.086 0.000 1.609 215 D HN 0.790 nan 8.370 nan 0.000 0.523 216 A N 2.828 125.584 122.820 -0.107 0.000 2.771 216 A HA 0.089 4.409 4.320 0.000 0.000 0.294 216 A C 1.609 179.142 177.584 -0.085 0.000 1.500 216 A CA 2.022 54.011 52.037 -0.080 0.000 0.829 216 A CB -2.128 16.841 19.000 -0.052 0.000 0.998 216 A HN 1.912 nan 8.150 nan 0.000 0.526 217 G N -3.940 104.777 108.800 -0.138 0.000 2.179 217 G HA2 -0.047 3.913 3.960 0.000 0.000 0.260 217 G HA3 -0.047 3.913 3.960 0.000 0.000 0.260 217 G C 0.353 175.175 174.900 -0.131 0.000 0.977 217 G CA 0.464 45.483 45.100 -0.134 0.000 0.641 217 G HN 1.820 nan 8.290 nan 0.000 0.533 218 V N 1.409 121.242 119.914 -0.135 0.000 2.461 218 V HA 0.624 4.744 4.120 0.000 0.000 0.275 218 V C 0.288 176.299 176.094 -0.138 0.000 1.047 218 V CA -0.424 61.845 62.300 -0.051 0.000 0.955 218 V CB 0.942 32.751 31.823 -0.022 0.000 0.988 218 V HN 0.202 nan 8.190 nan 0.000 0.471 219 F N 3.066 123.018 119.950 0.003 0.000 2.404 219 F HA 0.509 5.036 4.527 0.000 0.000 0.339 219 F C 0.489 176.296 175.800 0.011 0.000 1.105 219 F CA -0.194 57.810 58.000 0.007 0.000 1.087 219 F CB 1.309 40.313 39.000 0.006 0.000 1.143 219 F HN 0.473 nan 8.300 nan 0.000 0.491 220 E N 2.340 122.653 120.200 0.190 0.000 2.256 220 E HA 0.434 4.784 4.350 0.000 0.000 0.268 220 E C -1.669 175.012 176.600 0.136 0.000 0.877 220 E CA -0.730 55.750 56.400 0.133 0.000 0.757 220 E CB 2.027 31.774 29.700 0.077 0.000 1.183 220 E HN 0.376 nan 8.360 nan 0.000 0.418 221 V N 6.256 126.236 119.914 0.109 0.000 2.405 221 V HA 0.082 4.202 4.120 0.000 0.000 0.264 221 V C 1.177 177.315 176.094 0.074 0.000 1.048 221 V CA -0.148 62.205 62.300 0.090 0.000 0.966 221 V CB 0.861 32.723 31.823 0.066 0.000 1.015 221 V HN 0.660 nan 8.190 nan 0.000 0.477 222 K N 3.343 123.787 120.400 0.074 0.000 2.186 222 K HA 0.332 4.652 4.320 0.000 0.000 0.202 222 K C 0.590 177.224 176.600 0.057 0.000 1.052 222 K CA 0.987 57.312 56.287 0.063 0.000 0.965 222 K CB 0.505 33.044 32.500 0.066 0.000 0.746 222 K HN 0.746 nan 8.250 nan 0.000 0.457 223 A N 0.868 123.722 122.820 0.057 0.000 2.589 223 A HA 0.501 4.821 4.320 0.000 0.000 0.296 223 A C -0.870 176.737 177.584 0.039 0.000 1.062 223 A CA -0.622 51.443 52.037 0.047 0.000 0.686 223 A CB 1.419 20.448 19.000 0.047 0.000 1.282 223 A HN 0.110 nan 8.150 nan 0.000 0.404 224 T N -1.223 113.348 114.554 0.029 0.000 2.909 224 T HA 0.976 5.326 4.350 0.000 0.000 0.299 224 T C -0.407 174.280 174.700 -0.023 0.000 1.073 224 T CA -0.027 62.079 62.100 0.010 0.000 0.999 224 T CB 1.653 70.551 68.868 0.049 0.000 1.098 224 T HN 2.448 nan 8.240 nan 0.000 0.477 225 A N 0.372 123.143 122.820 -0.081 0.000 2.602 225 A HA 1.078 5.398 4.320 0.000 0.000 0.290 225 A C 0.124 177.570 177.584 -0.229 0.000 1.114 225 A CA -0.196 51.773 52.037 -0.114 0.000 0.683 225 A CB 1.160 20.113 19.000 -0.077 0.000 1.281 225 A HN 2.265 nan 8.150 nan 0.000 0.416 226 G N -0.546 108.133 108.800 -0.202 0.000 2.403 226 G HA2 0.475 4.435 3.960 0.000 0.000 0.223 226 G HA3 0.475 4.435 3.960 0.000 0.000 0.223 226 G C -2.234 172.625 174.900 -0.069 0.000 1.287 226 G CA 0.381 45.317 45.100 -0.273 0.000 0.982 226 G HN 1.318 nan 8.290 nan 0.000 0.471 227 D N -0.462 119.937 120.400 -0.002 0.000 2.738 227 D HA 0.474 5.114 4.640 0.000 0.000 0.218 227 D C 1.184 177.515 176.300 0.053 0.000 1.345 227 D CA 0.481 54.522 54.000 0.068 0.000 0.943 227 D CB 1.271 42.169 40.800 0.164 0.000 1.514 227 D HN 0.706 nan 8.370 nan 0.000 0.585 228 T N 0.449 114.997 114.554 -0.010 0.000 3.160 228 T HA 0.019 4.369 4.350 0.000 0.000 0.257 228 T C 0.467 174.995 174.700 -0.287 0.000 1.147 228 T CA 0.771 62.810 62.100 -0.102 0.000 1.064 228 T CB -0.320 68.461 68.868 -0.145 0.000 0.949 228 T HN 0.419 nan 8.240 nan 0.000 0.526 229 H N -0.184 118.915 119.070 0.048 0.000 2.676 229 H HA 0.573 5.130 4.556 0.000 0.000 0.238 229 H C -1.068 174.269 175.328 0.016 0.000 1.276 229 H CA -0.656 55.412 56.048 0.034 0.000 0.983 229 H CB 0.507 30.272 29.762 0.005 0.000 2.000 229 H HN 0.200 nan 8.280 nan 0.000 0.584 230 L N 0.774 122.053 121.223 0.093 0.000 2.404 230 L HA 0.784 5.124 4.340 0.000 0.000 0.272 230 L C -0.075 176.778 176.870 -0.028 0.000 0.980 230 L CA -0.052 54.808 54.840 0.034 0.000 0.836 230 L CB 1.116 43.227 42.059 0.088 0.000 1.238 230 L HN 0.321 nan 8.230 nan 0.000 0.408 231 G N 1.988 110.665 108.800 -0.205 0.000 2.570 231 G HA2 0.387 4.347 3.960 0.000 0.000 0.310 231 G HA3 0.387 4.347 3.960 0.000 0.000 0.310 231 G C 0.321 174.789 174.900 -0.721 0.000 1.266 231 G CA -0.091 44.832 45.100 -0.296 0.000 0.825 231 G HN 0.748 nan 8.290 nan 0.000 0.483 232 G N -0.069 108.484 108.800 -0.411 0.000 2.462 232 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 232 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 232 G C 1.335 176.116 174.900 -0.199 0.000 1.121 232 G CA 1.765 46.693 45.100 -0.286 0.000 0.758 232 G HN 0.862 nan 8.290 nan 0.000 0.559 233 E N 0.442 120.564 120.200 -0.130 0.000 2.208 233 E HA -0.096 4.255 4.350 0.000 0.000 0.193 233 E C 1.246 177.817 176.600 -0.048 0.000 0.988 233 E CA 1.061 57.447 56.400 -0.024 0.000 0.828 233 E CB -0.279 29.444 29.700 0.038 0.000 0.763 233 E HN 0.333 nan 8.360 nan 0.000 0.478 234 D N 0.587 120.879 120.400 -0.181 0.000 2.183 234 D HA -0.096 4.544 4.640 0.000 0.000 0.203 234 D C 1.664 177.981 176.300 0.029 0.000 0.969 234 D CA 0.825 54.756 54.000 -0.116 0.000 0.842 234 D CB -0.161 40.537 40.800 -0.170 0.000 0.957 234 D HN 0.262 nan 8.370 nan 0.000 0.484 235 F N 1.983 122.007 119.950 0.122 0.000 2.186 235 F HA -0.066 4.461 4.527 0.000 0.000 0.299 235 F C 2.111 178.044 175.800 0.222 0.000 1.090 235 F CA 0.342 58.451 58.000 0.183 0.000 1.307 235 F CB -1.042 38.167 39.000 0.347 0.000 1.019 235 F HN -0.161 nan 8.300 nan 0.000 0.489 236 D N 0.274 120.855 120.400 0.301 0.000 2.123 236 D HA -0.167 4.473 4.640 0.000 0.000 0.196 236 D C 1.902 178.309 176.300 0.179 0.000 0.992 236 D CA 1.203 55.330 54.000 0.211 0.000 0.833 236 D CB -0.558 40.321 40.800 0.131 0.000 0.954 236 D HN 0.169 nan 8.370 nan 0.000 0.455 237 N N 0.508 119.290 118.700 0.135 0.000 2.166 237 N HA -0.084 4.656 4.740 0.000 0.000 0.186 237 N C 1.738 177.318 175.510 0.116 0.000 1.019 237 N CA 0.552 53.665 53.050 0.106 0.000 0.856 237 N CB -0.055 38.469 38.487 0.062 0.000 0.993 237 N HN 0.116 nan 8.380 nan 0.000 0.426 238 R N 0.789 121.369 120.500 0.133 0.000 2.096 238 R HA 0.012 4.352 4.340 0.000 0.000 0.235 238 R C 2.260 178.637 176.300 0.127 0.000 1.127 238 R CA 0.525 56.687 56.100 0.104 0.000 0.968 238 R CB -0.966 29.375 30.300 0.070 0.000 0.861 238 R HN 0.330 nan 8.270 nan 0.000 0.440 239 L N 0.117 121.456 121.223 0.193 0.000 2.056 239 L HA -0.130 4.210 4.340 0.000 0.000 0.207 239 L C 2.479 179.523 176.870 0.290 0.000 1.078 239 L CA 0.831 55.796 54.840 0.208 0.000 0.749 239 L CB -0.498 41.743 42.059 0.304 0.000 0.901 239 L HN -0.082 nan 8.230 nan 0.000 0.433 240 V N 0.159 120.229 119.914 0.259 0.000 2.287 240 V HA -0.291 3.829 4.120 0.000 0.000 0.248 240 V C 2.269 178.479 176.094 0.193 0.000 1.053 240 V CA 1.850 64.295 62.300 0.242 0.000 1.027 240 V CB -0.682 31.231 31.823 0.150 0.000 0.646 240 V HN 0.486 nan 8.190 nan 0.000 0.447 241 N N -0.214 118.568 118.700 0.135 0.000 2.069 241 N HA -0.212 4.528 4.740 0.000 0.000 0.191 241 N C 1.825 177.391 175.510 0.094 0.000 1.031 241 N CA 2.060 55.167 53.050 0.095 0.000 0.852 241 N CB -0.647 37.880 38.487 0.067 0.000 1.018 241 N HN 0.760 nan 8.380 nan 0.000 0.423 242 H N -0.064 118.994 119.070 -0.019 0.000 2.289 242 H HA -0.103 4.453 4.556 0.000 0.000 0.296 242 H C 1.677 176.982 175.328 -0.038 0.000 1.091 242 H CA 1.992 57.971 56.048 -0.114 0.000 1.274 242 H CB -0.473 29.106 29.762 -0.306 0.000 1.364 242 H HN 0.109 nan 8.280 nan 0.000 0.490 243 F N -0.126 119.867 119.950 0.071 0.000 2.259 243 F HA -0.085 4.442 4.527 0.000 0.000 0.298 243 F C 2.845 178.742 175.800 0.163 0.000 1.088 243 F CA 1.218 59.302 58.000 0.140 0.000 1.358 243 F CB -0.610 38.574 39.000 0.306 0.000 1.040 243 F HN 0.286 nan 8.300 nan 0.000 0.505 244 M N 0.131 119.885 119.600 0.256 0.000 2.108 244 M HA -0.264 4.216 4.480 0.000 0.000 0.261 244 M C 2.213 178.572 176.300 0.097 0.000 1.066 244 M CA 2.034 57.406 55.300 0.120 0.000 1.107 244 M CB -0.118 32.520 32.600 0.063 0.000 1.356 244 M HN 0.091 nan 8.290 nan 0.000 0.406 245 E N 0.400 120.633 120.200 0.055 0.000 2.107 245 E HA -0.226 4.125 4.350 0.000 0.000 0.191 245 E C 1.771 178.387 176.600 0.026 0.000 0.982 245 E CA 1.833 58.243 56.400 0.016 0.000 0.809 245 E CB -0.238 29.453 29.700 -0.016 0.000 0.756 245 E HN 0.679 nan 8.360 nan 0.000 0.459 246 E N -0.895 119.333 120.200 0.046 0.000 2.077 246 E HA -0.207 4.143 4.350 0.000 0.000 0.193 246 E C 1.890 178.596 176.600 0.176 0.000 0.989 246 E CA 1.150 57.632 56.400 0.136 0.000 0.800 246 E CB -0.349 29.515 29.700 0.272 0.000 0.746 246 E HN 0.418 nan 8.360 nan 0.000 0.452 247 F N 1.238 121.126 119.950 -0.103 0.000 2.134 247 F HA -0.149 4.378 4.527 0.000 0.000 0.299 247 F C 2.590 178.313 175.800 -0.129 0.000 1.097 247 F CA 1.636 59.396 58.000 -0.399 0.000 1.264 247 F CB -0.036 38.489 39.000 -0.793 0.000 1.001 247 F HN -0.103 nan 8.300 nan 0.000 0.479 248 R N 0.381 120.846 120.500 -0.059 0.000 2.080 248 R HA -0.176 4.164 4.340 0.000 0.000 0.236 248 R C 2.393 178.620 176.300 -0.120 0.000 1.137 248 R CA 1.955 57.991 56.100 -0.107 0.000 0.943 248 R CB -0.248 30.033 30.300 -0.032 0.000 0.846 248 R HN 0.259 nan 8.270 nan 0.000 0.431 249 R N -0.467 119.992 120.500 -0.067 0.000 2.148 249 R HA -0.053 4.287 4.340 0.000 0.000 0.223 249 R C 1.725 177.970 176.300 -0.092 0.000 1.088 249 R CA 0.987 57.052 56.100 -0.058 0.000 0.985 249 R CB 0.097 30.384 30.300 -0.021 0.000 0.880 249 R HN -0.011 nan 8.270 nan 0.000 0.451 250 K N -1.243 119.082 120.400 -0.126 0.000 2.348 250 K HA 0.123 4.443 4.320 0.000 0.000 0.194 250 K C 1.023 177.294 176.600 -0.547 0.000 1.052 250 K CA 0.838 56.978 56.287 -0.245 0.000 1.004 250 K CB 0.454 32.877 32.500 -0.127 0.000 0.873 250 K HN 0.226 nan 8.250 nan 0.000 0.523 251 H N -1.677 117.191 119.070 -0.337 0.000 3.058 251 H HA 0.248 4.804 4.556 0.000 0.000 0.266 251 H C 0.549 175.652 175.328 -0.374 0.000 1.135 251 H CA 0.525 56.317 56.048 -0.426 0.000 1.174 251 H CB 1.165 30.440 29.762 -0.812 0.000 1.581 251 H HN 0.246 nan 8.280 nan 0.000 0.553 252 G N 2.074 110.737 108.800 -0.227 0.000 2.168 252 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 252 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 252 G C 0.127 174.960 174.900 -0.112 0.000 0.997 252 G CA 0.327 45.345 45.100 -0.137 0.000 0.708 252 G HN 0.179 nan 8.290 nan 0.000 0.520 253 K N 0.220 120.499 120.400 -0.202 0.000 2.259 253 K HA 0.468 4.788 4.320 0.000 0.000 0.252 253 K C -1.369 175.219 176.600 -0.021 0.000 0.936 253 K CA -0.891 55.385 56.287 -0.018 0.000 0.810 253 K CB 2.053 34.655 32.500 0.170 0.000 1.143 253 K HN 0.105 nan 8.250 nan 0.000 0.427 254 D N 3.043 123.435 120.400 -0.013 0.000 2.392 254 D HA 0.176 4.816 4.640 0.000 0.000 0.228 254 D C 0.375 176.420 176.300 -0.425 0.000 1.074 254 D CA -0.568 53.364 54.000 -0.114 0.000 0.838 254 D CB 0.915 41.687 40.800 -0.047 0.000 1.067 254 D HN 0.345 nan 8.370 nan 0.000 0.511 255 L N 2.013 122.937 121.223 -0.499 0.000 2.640 255 L HA 0.261 4.601 4.340 0.000 0.000 0.230 255 L C 1.685 178.333 176.870 -0.370 0.000 1.123 255 L CA 0.099 54.439 54.840 -0.834 0.000 0.900 255 L CB -0.655 40.938 42.059 -0.777 0.000 1.146 255 L HN 0.249 nan 8.230 nan 0.000 0.484 256 S N -0.410 115.167 115.700 -0.205 0.000 2.500 256 S HA -0.012 4.458 4.470 0.000 0.000 0.239 256 S C 1.738 176.306 174.600 -0.054 0.000 0.989 256 S CA 0.775 58.919 58.200 -0.094 0.000 0.951 256 S CB -0.908 62.261 63.200 -0.052 0.000 0.759 256 S HN 0.531 nan 8.310 nan 0.000 0.523 257 G N 0.863 109.630 108.800 -0.054 0.000 3.042 257 G HA2 0.124 4.084 3.960 0.000 0.000 0.212 257 G HA3 0.124 4.084 3.960 0.000 0.000 0.212 257 G C 0.314 175.240 174.900 0.044 0.000 1.166 257 G CA -0.425 44.683 45.100 0.012 0.000 0.767 257 G HN 0.503 nan 8.290 nan 0.000 0.546 258 N N 0.533 119.246 118.700 0.021 0.000 2.511 258 N HA 0.218 4.958 4.740 0.000 0.000 0.249 258 N C 0.782 176.326 175.510 0.056 0.000 0.971 258 N CA -0.334 52.771 53.050 0.092 0.000 0.938 258 N CB 1.227 39.848 38.487 0.223 0.000 1.131 258 N HN -0.016 nan 8.380 nan 0.000 0.505 259 K N 2.134 122.574 120.400 0.066 0.000 2.103 259 K HA -0.070 4.250 4.320 0.000 0.000 0.204 259 K C 1.820 178.449 176.600 0.049 0.000 1.052 259 K CA 0.595 56.915 56.287 0.055 0.000 0.945 259 K CB 0.244 32.784 32.500 0.067 0.000 0.722 259 K HN 0.494 nan 8.250 nan 0.000 0.443 260 R N 1.204 121.738 120.500 0.057 0.000 2.094 260 R HA -0.188 4.152 4.340 0.000 0.000 0.239 260 R C 2.184 178.507 176.300 0.038 0.000 1.137 260 R CA 1.777 57.905 56.100 0.047 0.000 0.943 260 R CB -0.348 29.985 30.300 0.055 0.000 0.850 260 R HN 0.160 nan 8.270 nan 0.000 0.433 261 A N 1.244 124.099 122.820 0.057 0.000 1.908 261 A HA -0.141 4.179 4.320 0.000 0.000 0.218 261 A C 2.340 179.905 177.584 -0.033 0.000 1.181 261 A CA 1.433 53.482 52.037 0.019 0.000 0.627 261 A CB -0.591 18.438 19.000 0.047 0.000 0.818 261 A HN 0.389 nan 8.150 nan 0.000 0.445 262 L N -1.154 120.057 121.223 -0.021 0.000 2.083 262 L HA -0.205 4.135 4.340 0.000 0.000 0.209 262 L C 2.892 179.764 176.870 0.004 0.000 1.083 262 L CA 1.536 56.367 54.840 -0.015 0.000 0.752 262 L CB -0.425 41.635 42.059 0.003 0.000 0.899 262 L HN 0.361 nan 8.230 nan 0.000 0.433 263 R N -0.424 120.083 120.500 0.011 0.000 2.075 263 R HA -0.087 4.253 4.340 0.000 0.000 0.232 263 R C 2.431 178.725 176.300 -0.010 0.000 1.126 263 R CA 1.014 57.120 56.100 0.010 0.000 0.963 263 R CB -0.255 30.057 30.300 0.021 0.000 0.858 263 R HN 0.321 nan 8.270 nan 0.000 0.435 264 R N 0.480 120.969 120.500 -0.018 0.000 2.096 264 R HA -0.138 4.202 4.340 0.000 0.000 0.235 264 R C 2.266 178.534 176.300 -0.053 0.000 1.127 264 R CA 1.095 57.173 56.100 -0.037 0.000 0.968 264 R CB -0.470 29.808 30.300 -0.036 0.000 0.861 264 R HN 0.119 nan 8.270 nan 0.000 0.440 265 L N 1.259 122.454 121.223 -0.047 0.000 2.017 265 L HA -0.142 4.198 4.340 0.000 0.000 0.208 265 L C 2.392 179.256 176.870 -0.010 0.000 1.073 265 L CA 1.724 56.540 54.840 -0.041 0.000 0.745 265 L CB -0.535 41.512 42.059 -0.020 0.000 0.894 265 L HN -0.010 nan 8.230 nan 0.000 0.432 266 R N -1.204 119.303 120.500 0.012 0.000 2.091 266 R HA -0.169 4.171 4.340 0.000 0.000 0.238 266 R C 2.026 178.329 176.300 0.004 0.000 1.136 266 R CA 2.054 58.172 56.100 0.031 0.000 0.959 266 R CB -0.421 29.897 30.300 0.031 0.000 0.856 266 R HN 0.456 nan 8.270 nan 0.000 0.437 267 T N 0.477 115.016 114.554 -0.026 0.000 2.684 267 T HA -0.183 4.167 4.350 0.000 0.000 0.267 267 T C 1.812 176.477 174.700 -0.058 0.000 1.036 267 T CA 1.523 63.595 62.100 -0.046 0.000 1.148 267 T CB -0.347 68.484 68.868 -0.062 0.000 0.863 267 T HN 0.479 nan 8.240 nan 0.000 0.436 268 A N 0.501 123.271 122.820 -0.084 0.000 1.930 268 A HA -0.098 4.222 4.320 0.000 0.000 0.217 268 A C 2.716 180.234 177.584 -0.110 0.000 1.175 268 A CA 1.415 53.371 52.037 -0.134 0.000 0.627 268 A CB -1.273 17.600 19.000 -0.212 0.000 0.815 268 A HN 0.640 nan 8.150 nan 0.000 0.443 269 C N -0.854 118.420 119.300 -0.042 0.000 2.429 269 C HA -0.091 4.370 4.460 0.000 0.000 0.277 269 C C 2.638 177.643 174.990 0.025 0.000 1.262 269 C CA 1.189 60.240 59.018 0.054 0.000 1.733 269 C CB -1.161 26.682 27.740 0.172 0.000 2.010 269 C HN 0.774 nan 8.230 nan 0.000 0.483 270 E N 0.749 120.958 120.200 0.016 0.000 2.058 270 E HA -0.258 4.092 4.350 0.000 0.000 0.194 270 E C 2.447 179.030 176.600 -0.028 0.000 0.997 270 E CA 1.127 57.535 56.400 0.014 0.000 0.801 270 E CB -0.222 29.494 29.700 0.028 0.000 0.746 270 E HN 0.542 nan 8.360 nan 0.000 0.450 271 R N -0.032 120.440 120.500 -0.047 0.000 2.073 271 R HA -0.154 4.186 4.340 0.000 0.000 0.234 271 R C 2.271 178.520 176.300 -0.085 0.000 1.134 271 R CA 1.399 57.459 56.100 -0.066 0.000 0.952 271 R CB -0.312 29.942 30.300 -0.076 0.000 0.850 271 R HN 0.208 nan 8.270 nan 0.000 0.433 272 A N 1.438 124.201 122.820 -0.094 0.000 1.902 272 A HA -0.223 4.097 4.320 0.000 0.000 0.217 272 A C 2.083 179.569 177.584 -0.163 0.000 1.181 272 A CA 1.721 53.696 52.037 -0.103 0.000 0.623 272 A CB -0.581 18.380 19.000 -0.065 0.000 0.818 272 A HN 0.437 nan 8.150 nan 0.000 0.443 273 K N -0.202 120.073 120.400 -0.208 0.000 2.044 273 K HA -0.243 4.077 4.320 0.000 0.000 0.210 273 K C 2.247 178.699 176.600 -0.246 0.000 1.049 273 K CA 1.854 57.906 56.287 -0.392 0.000 0.927 273 K CB -0.251 32.104 32.500 -0.242 0.000 0.713 273 K HN 0.494 nan 8.250 nan 0.000 0.443 274 R N -0.156 120.268 120.500 -0.126 0.000 2.073 274 R HA -0.086 4.254 4.340 0.000 0.000 0.234 274 R C 2.468 178.719 176.300 -0.080 0.000 1.134 274 R CA 1.950 58.002 56.100 -0.081 0.000 0.952 274 R CB -0.677 29.583 30.300 -0.066 0.000 0.850 274 R HN 0.287 nan 8.270 nan 0.000 0.433 275 T N 2.007 116.509 114.554 -0.087 0.000 2.699 275 T HA -0.129 4.221 4.350 0.000 0.000 0.268 275 T C 1.773 176.434 174.700 -0.064 0.000 1.036 275 T CA 1.210 63.270 62.100 -0.068 0.000 1.147 275 T CB -0.200 68.628 68.868 -0.067 0.000 0.862 275 T HN 0.168 nan 8.240 nan 0.000 0.446 276 L N 1.016 122.179 121.223 -0.100 0.000 2.450 276 L HA -0.027 4.313 4.340 0.000 0.000 0.224 276 L C 2.511 179.367 176.870 -0.023 0.000 1.149 276 L CA 0.492 55.289 54.840 -0.072 0.000 0.816 276 L CB -0.471 41.499 42.059 -0.148 0.000 0.932 276 L HN 0.222 nan 8.230 nan 0.000 0.449 277 S N -1.176 114.505 115.700 -0.030 0.000 2.461 277 S HA -0.059 4.411 4.470 0.000 0.000 0.228 277 S C 2.011 176.605 174.600 -0.009 0.000 1.005 277 S CA 1.019 59.215 58.200 -0.006 0.000 0.942 277 S CB 0.180 63.375 63.200 -0.009 0.000 0.776 277 S HN 0.384 nan 8.310 nan 0.000 0.514 278 S N 0.562 116.252 115.700 -0.016 0.000 2.506 278 S HA 0.240 4.710 4.470 0.000 0.000 0.219 278 S C 0.647 175.242 174.600 -0.009 0.000 1.031 278 S CA -0.212 57.981 58.200 -0.013 0.000 0.911 278 S CB 0.519 63.709 63.200 -0.016 0.000 0.812 278 S HN 0.558 nan 8.310 nan 0.000 0.497 279 S N 0.487 116.181 115.700 -0.009 0.000 2.697 279 S HA 0.440 4.910 4.470 0.000 0.000 0.289 279 S C 0.492 175.095 174.600 0.004 0.000 1.149 279 S CA -0.172 58.027 58.200 -0.003 0.000 0.850 279 S CB 1.267 64.464 63.200 -0.005 0.000 1.151 279 S HN 0.149 nan 8.310 nan 0.000 0.491 280 T N -1.994 112.566 114.554 0.010 0.000 3.107 280 T HA 0.324 4.674 4.350 0.000 0.000 0.249 280 T C 0.269 174.984 174.700 0.024 0.000 1.096 280 T CA 0.142 62.254 62.100 0.020 0.000 1.012 280 T CB -0.423 68.456 68.868 0.019 0.000 0.977 280 T HN 0.651 nan 8.240 nan 0.000 0.527 281 Q N -0.407 119.402 119.800 0.016 0.000 2.462 281 Q HA 0.727 5.067 4.340 0.000 0.000 0.285 281 Q C -1.863 174.140 176.000 0.005 0.000 1.035 281 Q CA -1.054 54.761 55.803 0.020 0.000 0.799 281 Q CB 2.612 31.365 28.738 0.025 0.000 1.452 281 Q HN 0.381 nan 8.270 nan 0.000 0.404 282 A N 0.562 123.386 122.820 0.007 0.000 2.515 282 A HA 0.771 5.091 4.320 0.000 0.000 0.298 282 A C -0.607 176.969 177.584 -0.014 0.000 1.059 282 A CA -0.627 51.400 52.037 -0.016 0.000 0.698 282 A CB 1.483 20.458 19.000 -0.041 0.000 1.289 282 A HN 0.635 nan 8.150 nan 0.000 0.404 283 T N -0.620 113.905 114.554 -0.048 0.000 2.899 283 T HA 0.649 4.999 4.350 0.000 0.000 0.284 283 T C -0.351 174.240 174.700 -0.181 0.000 1.004 283 T CA -0.450 61.598 62.100 -0.085 0.000 1.043 283 T CB 1.061 69.888 68.868 -0.069 0.000 1.013 283 T HN 1.127 nan 8.240 nan 0.000 0.518 284 L N 0.777 121.812 121.223 -0.313 0.000 2.409 284 L HA 0.593 4.933 4.340 0.000 0.000 0.272 284 L C -1.134 175.379 176.870 -0.596 0.000 0.980 284 L CA -0.375 54.160 54.840 -0.509 0.000 0.826 284 L CB 1.736 43.267 42.059 -0.880 0.000 1.268 284 L HN 0.864 nan 8.230 nan 0.000 0.407 285 E N 6.628 126.469 120.200 -0.599 0.000 2.281 285 E HA 0.542 4.892 4.350 0.000 0.000 0.266 285 E C -1.456 174.704 176.600 -0.733 0.000 0.893 285 E CA -0.336 55.492 56.400 -0.953 0.000 0.798 285 E CB 2.313 31.518 29.700 -0.824 0.000 1.245 285 E HN 0.466 nan 8.360 nan 0.000 0.410 286 I N 2.161 122.320 120.570 -0.685 0.000 2.512 286 I HA 0.240 4.410 4.170 0.000 0.000 0.287 286 I C -0.770 175.315 176.117 -0.054 0.000 1.069 286 I CA -0.945 60.190 61.300 -0.275 0.000 1.056 286 I CB 1.941 39.842 38.000 -0.165 0.000 1.229 286 I HN 0.320 nan 8.210 nan 0.000 0.429 287 D N 4.450 124.877 120.400 0.045 0.000 2.308 287 D HA 0.075 4.715 4.640 0.000 0.000 0.251 287 D C 0.639 176.990 176.300 0.084 0.000 1.127 287 D CA 0.374 54.464 54.000 0.150 0.000 0.876 287 D CB 1.638 42.518 40.800 0.133 0.000 1.176 287 D HN 0.641 nan 8.370 nan 0.000 0.446 288 S N 1.185 116.947 115.700 0.103 0.000 3.706 288 S HA -0.205 4.266 4.470 0.000 0.000 0.363 288 S C 0.970 175.600 174.600 0.050 0.000 0.999 288 S CA -0.053 58.189 58.200 0.069 0.000 1.143 288 S CB -1.005 62.222 63.200 0.046 0.000 0.902 288 S HN 0.493 nan 8.310 nan 0.000 0.476 289 L N 0.693 121.941 121.223 0.041 0.000 1.994 289 L HA 0.379 4.720 4.340 0.000 0.000 0.208 289 L C 0.420 177.342 176.870 0.085 0.000 1.071 289 L CA 2.337 57.161 54.840 -0.027 0.000 0.745 289 L CB -0.067 41.854 42.059 -0.229 0.000 0.892 289 L HN 0.670 nan 8.230 nan 0.000 0.431 290 F N -0.058 119.866 119.950 -0.044 0.000 2.607 290 F HA 0.320 4.847 4.527 0.000 0.000 0.322 290 F C 0.210 176.072 175.800 0.103 0.000 1.176 290 F CA -1.056 56.964 58.000 0.032 0.000 0.977 290 F CB 0.783 39.818 39.000 0.058 0.000 1.242 290 F HN 0.260 nan 8.300 nan 0.000 0.465 291 E N 3.911 123.791 120.200 -0.533 0.000 2.360 291 E HA -0.238 4.112 4.350 0.000 0.000 0.238 291 E C 1.099 177.623 176.600 -0.127 0.000 1.186 291 E CA 0.997 57.151 56.400 -0.410 0.000 0.719 291 E CB -1.298 28.061 29.700 -0.569 0.000 1.236 291 E HN 1.362 nan 8.360 nan 0.000 0.386 292 G N -1.375 107.392 108.800 -0.054 0.000 2.184 292 G HA2 -0.368 3.592 3.960 0.000 0.000 0.264 292 G HA3 -0.368 3.592 3.960 0.000 0.000 0.264 292 G C 0.386 175.323 174.900 0.061 0.000 0.975 292 G CA 0.260 45.365 45.100 0.007 0.000 0.642 292 G HN 0.383 nan 8.290 nan 0.000 0.536 293 V N 1.859 121.842 119.914 0.116 0.000 2.432 293 V HA 0.363 4.483 4.120 0.000 0.000 0.271 293 V C 0.306 176.515 176.094 0.193 0.000 1.046 293 V CA -0.769 61.632 62.300 0.168 0.000 0.945 293 V CB 1.311 33.273 31.823 0.232 0.000 0.992 293 V HN 0.250 nan 8.190 nan 0.000 0.471 294 D N 3.591 124.096 120.400 0.175 0.000 2.372 294 D HA 0.287 4.927 4.640 0.000 0.000 0.243 294 D C -0.563 175.932 176.300 0.326 0.000 1.121 294 D CA 0.105 54.260 54.000 0.258 0.000 0.898 294 D CB 0.940 41.916 40.800 0.293 0.000 1.202 294 D HN 0.328 nan 8.370 nan 0.000 0.428 295 F N 2.538 122.566 119.950 0.131 0.000 2.500 295 F HA 0.313 4.840 4.527 0.000 0.000 0.349 295 F C -1.667 174.150 175.800 0.028 0.000 1.127 295 F CA -1.154 56.886 58.000 0.067 0.000 0.998 295 F CB 0.329 39.261 39.000 -0.113 0.000 1.237 295 F HN 0.146 nan 8.300 nan 0.000 0.439 296 Y N 3.810 124.126 120.300 0.027 0.000 2.327 296 Y HA 0.546 5.096 4.550 0.000 0.000 0.325 296 Y C 0.358 176.173 175.900 -0.142 0.000 0.999 296 Y CA -0.408 57.626 58.100 -0.110 0.000 1.195 296 Y CB 2.040 40.505 38.460 0.008 0.000 1.132 296 Y HN 0.644 nan 8.280 nan 0.000 0.455 297 T N 0.986 115.401 114.554 -0.232 0.000 2.612 297 T HA 0.802 5.152 4.350 0.000 0.000 0.296 297 T C -1.136 173.506 174.700 -0.097 0.000 1.148 297 T CA -0.114 61.915 62.100 -0.118 0.000 1.077 297 T CB 0.967 69.736 68.868 -0.165 0.000 1.591 297 T HN 0.578 nan 8.240 nan 0.000 0.479 298 S N -0.096 115.631 115.700 0.043 0.000 2.688 298 S HA 0.848 5.318 4.470 0.000 0.000 0.275 298 S C -1.505 173.236 174.600 0.236 0.000 1.175 298 S CA -0.762 57.491 58.200 0.088 0.000 0.818 298 S CB 1.374 64.611 63.200 0.062 0.000 1.157 298 S HN 1.049 nan 8.310 nan 0.000 0.482 299 I N 0.990 121.675 120.570 0.192 0.000 2.918 299 I HA 0.584 4.754 4.170 0.000 0.000 0.301 299 I C -0.746 175.423 176.117 0.086 0.000 1.312 299 I CA -0.466 60.934 61.300 0.167 0.000 1.007 299 I CB 2.322 40.447 38.000 0.208 0.000 1.281 299 I HN 1.106 nan 8.210 nan 0.000 0.440 300 T N 2.108 116.697 114.554 0.059 0.000 2.918 300 T HA 0.346 4.696 4.350 0.000 0.000 0.283 300 T C 1.034 175.778 174.700 0.073 0.000 1.001 300 T CA -0.474 61.657 62.100 0.052 0.000 1.041 300 T CB 1.692 70.584 68.868 0.040 0.000 1.028 300 T HN 0.821 nan 8.240 nan 0.000 0.511 301 R N 0.892 121.440 120.500 0.080 0.000 2.091 301 R HA -0.132 4.208 4.340 0.000 0.000 0.238 301 R C 2.429 178.808 176.300 0.133 0.000 1.136 301 R CA 1.668 57.852 56.100 0.139 0.000 0.959 301 R CB -1.039 29.323 30.300 0.103 0.000 0.856 301 R HN 0.850 nan 8.270 nan 0.000 0.437 302 A N 0.959 123.818 122.820 0.065 0.000 1.908 302 A HA -0.221 4.099 4.320 0.000 0.000 0.218 302 A C 2.176 179.761 177.584 0.001 0.000 1.181 302 A CA 1.693 53.747 52.037 0.028 0.000 0.627 302 A CB -0.530 18.479 19.000 0.014 0.000 0.818 302 A HN 0.323 nan 8.150 nan 0.000 0.445 303 R N -1.032 119.467 120.500 -0.002 0.000 2.073 303 R HA -0.111 4.229 4.340 0.000 0.000 0.234 303 R C 1.806 178.059 176.300 -0.079 0.000 1.134 303 R CA 1.885 57.945 56.100 -0.065 0.000 0.952 303 R CB -0.970 29.268 30.300 -0.103 0.000 0.850 303 R HN 0.502 nan 8.270 nan 0.000 0.433 304 F N 1.586 121.446 119.950 -0.150 0.000 2.126 304 F HA -0.159 4.368 4.527 0.000 0.000 0.299 304 F C 1.627 177.360 175.800 -0.112 0.000 1.096 304 F CA 2.022 59.943 58.000 -0.133 0.000 1.255 304 F CB -0.308 38.661 39.000 -0.051 0.000 0.997 304 F HN 0.162 nan 8.300 nan 0.000 0.479 305 E N -0.064 120.009 120.200 -0.210 0.000 2.110 305 E HA -0.215 4.135 4.350 0.000 0.000 0.193 305 E C 2.077 178.495 176.600 -0.304 0.000 0.988 305 E CA 1.505 57.752 56.400 -0.255 0.000 0.804 305 E CB -0.224 29.460 29.700 -0.026 0.000 0.745 305 E HN 0.591 nan 8.360 nan 0.000 0.458 306 E N 0.621 120.694 120.200 -0.212 0.000 2.077 306 E HA -0.157 4.194 4.350 0.000 0.000 0.193 306 E C 2.091 178.539 176.600 -0.254 0.000 0.989 306 E CA 0.746 57.031 56.400 -0.192 0.000 0.800 306 E CB -0.033 29.592 29.700 -0.124 0.000 0.746 306 E HN 0.228 nan 8.360 nan 0.000 0.452 307 L N -0.090 120.959 121.223 -0.290 0.000 2.201 307 L HA -0.155 4.185 4.340 0.000 0.000 0.212 307 L C 1.823 178.473 176.870 -0.366 0.000 1.105 307 L CA 0.511 55.191 54.840 -0.267 0.000 0.775 307 L CB -0.021 41.906 42.059 -0.219 0.000 0.913 307 L HN 0.288 nan 8.230 nan 0.000 0.440 308 C N -1.383 117.524 119.300 -0.655 0.000 3.038 308 C HA 0.077 4.537 4.460 0.000 0.000 0.279 308 C C 2.756 177.166 174.990 -0.966 0.000 1.276 308 C CA 0.150 58.607 59.018 -0.935 0.000 1.697 308 C CB -0.628 26.070 27.740 -1.737 0.000 2.032 308 C HN 0.602 nan 8.230 nan 0.000 0.636 309 S N 2.744 118.080 115.700 -0.606 0.000 2.387 309 S HA -0.251 4.219 4.470 0.000 0.000 0.230 309 S C 1.558 176.020 174.600 -0.230 0.000 1.035 309 S CA 2.187 60.168 58.200 -0.365 0.000 1.014 309 S CB -0.515 62.571 63.200 -0.191 0.000 0.836 309 S HN 0.799 nan 8.310 nan 0.000 0.466 310 D N 2.291 122.570 120.400 -0.202 0.000 2.117 310 D HA -0.127 4.513 4.640 0.000 0.000 0.197 310 D C 2.110 178.364 176.300 -0.078 0.000 0.987 310 D CA 1.018 54.955 54.000 -0.105 0.000 0.829 310 D CB -0.629 40.121 40.800 -0.083 0.000 0.961 310 D HN 0.484 nan 8.370 nan 0.000 0.460 311 L N -0.681 120.462 121.223 -0.134 0.000 2.027 311 L HA -0.131 4.209 4.340 0.000 0.000 0.206 311 L C 2.793 179.714 176.870 0.086 0.000 1.074 311 L CA 0.896 55.730 54.840 -0.010 0.000 0.745 311 L CB -0.530 41.576 42.059 0.078 0.000 0.898 311 L HN -0.106 nan 8.230 nan 0.000 0.433 312 F N 0.742 120.621 119.950 -0.119 0.000 2.069 312 F HA -0.199 4.328 4.527 0.000 0.000 0.298 312 F C 2.775 178.528 175.800 -0.077 0.000 1.113 312 F CA 1.223 59.134 58.000 -0.149 0.000 1.214 312 F CB -1.095 37.765 39.000 -0.234 0.000 0.978 312 F HN -0.019 nan 8.300 nan 0.000 0.474 313 R N 0.252 120.832 120.500 0.134 0.000 2.105 313 R HA -0.146 4.195 4.340 0.000 0.000 0.239 313 R C 2.369 178.710 176.300 0.067 0.000 1.135 313 R CA 1.634 57.780 56.100 0.077 0.000 0.967 313 R CB -0.739 29.586 30.300 0.041 0.000 0.861 313 R HN 0.389 nan 8.270 nan 0.000 0.442 314 S N 0.289 116.024 115.700 0.059 0.000 2.442 314 S HA -0.142 4.328 4.470 0.000 0.000 0.236 314 S C 2.011 176.657 174.600 0.077 0.000 1.007 314 S CA 1.498 59.734 58.200 0.061 0.000 0.965 314 S CB -0.554 62.678 63.200 0.053 0.000 0.773 314 S HN 0.482 nan 8.310 nan 0.000 0.504 315 T N 0.402 114.978 114.554 0.036 0.000 3.007 315 T HA 0.154 4.504 4.350 0.000 0.000 0.270 315 T C 1.644 176.490 174.700 0.243 0.000 1.107 315 T CA 0.707 62.792 62.100 -0.026 0.000 1.118 315 T CB -0.706 67.996 68.868 -0.275 0.000 0.889 315 T HN 0.446 nan 8.240 nan 0.000 0.506 316 L N 0.254 121.553 121.223 0.126 0.000 2.376 316 L HA 0.078 4.419 4.340 0.000 0.000 0.219 316 L C 2.749 179.609 176.870 -0.018 0.000 1.133 316 L CA 0.986 55.816 54.840 -0.018 0.000 0.816 316 L CB -0.480 41.539 42.059 -0.067 0.000 0.933 316 L HN 0.375 nan 8.230 nan 0.000 0.449 317 E N 0.457 120.703 120.200 0.077 0.000 2.047 317 E HA -0.178 4.172 4.350 0.000 0.000 0.191 317 E C -0.636 176.009 176.600 0.075 0.000 0.987 317 E CA 1.036 57.481 56.400 0.075 0.000 0.799 317 E CB -0.736 29.012 29.700 0.081 0.000 0.752 317 E HN 0.422 nan 8.360 nan 0.000 0.449 318 P HA -0.084 nan 4.420 nan 0.000 0.223 318 P C 1.308 178.625 177.300 0.029 0.000 1.151 318 P CA 0.712 63.848 63.100 0.059 0.000 0.787 318 P CB 0.170 31.884 31.700 0.024 0.000 0.788 319 V N 0.375 120.315 119.914 0.043 0.000 2.255 319 V HA -0.271 3.850 4.120 0.000 0.000 0.247 319 V C 2.295 178.378 176.094 -0.019 0.000 1.051 319 V CA 1.888 64.174 62.300 -0.024 0.000 1.018 319 V CB -1.072 30.608 31.823 -0.238 0.000 0.641 319 V HN 0.197 nan 8.190 nan 0.000 0.445 320 E N -0.129 120.058 120.200 -0.020 0.000 2.077 320 E HA -0.294 4.057 4.350 0.000 0.000 0.193 320 E C 2.286 178.938 176.600 0.086 0.000 0.989 320 E CA 1.585 58.055 56.400 0.115 0.000 0.800 320 E CB -0.154 29.634 29.700 0.146 0.000 0.746 320 E HN 0.542 nan 8.360 nan 0.000 0.452 321 K N 0.752 121.186 120.400 0.057 0.000 2.026 321 K HA -0.162 4.159 4.320 0.000 0.000 0.208 321 K C 2.098 178.724 176.600 0.043 0.000 1.048 321 K CA 1.350 57.664 56.287 0.044 0.000 0.929 321 K CB -0.138 32.379 32.500 0.029 0.000 0.713 321 K HN 0.077 nan 8.250 nan 0.000 0.439 322 A N 1.130 123.974 122.820 0.040 0.000 1.902 322 A HA -0.126 4.194 4.320 0.000 0.000 0.217 322 A C 2.153 179.779 177.584 0.071 0.000 1.181 322 A CA 1.433 53.497 52.037 0.045 0.000 0.623 322 A CB -0.701 18.320 19.000 0.036 0.000 0.818 322 A HN 0.339 nan 8.150 nan 0.000 0.443 323 L N -1.275 120.006 121.223 0.097 0.000 2.012 323 L HA -0.214 4.127 4.340 0.000 0.000 0.210 323 L C 2.840 179.759 176.870 0.083 0.000 1.073 323 L CA 1.947 56.855 54.840 0.113 0.000 0.748 323 L CB -0.436 41.715 42.059 0.153 0.000 0.891 323 L HN 0.437 nan 8.230 nan 0.000 0.431 324 R N 0.048 120.592 120.500 0.072 0.000 2.073 324 R HA -0.172 4.169 4.340 0.000 0.000 0.234 324 R C 1.889 178.216 176.300 0.046 0.000 1.134 324 R CA 1.775 57.908 56.100 0.054 0.000 0.952 324 R CB -0.099 30.231 30.300 0.050 0.000 0.850 324 R HN 0.300 nan 8.270 nan 0.000 0.433 325 D N -0.093 120.334 120.400 0.044 0.000 2.218 325 D HA -0.110 4.530 4.640 0.000 0.000 0.204 325 D C 1.206 177.532 176.300 0.043 0.000 0.976 325 D CA 1.372 55.395 54.000 0.039 0.000 0.853 325 D CB 0.000 40.821 40.800 0.034 0.000 0.939 325 D HN 0.384 nan 8.370 nan 0.000 0.481 326 A N 0.268 123.119 122.820 0.052 0.000 2.275 326 A HA 0.011 4.331 4.320 0.000 0.000 0.212 326 A C 0.438 178.053 177.584 0.052 0.000 1.201 326 A CA -0.002 52.068 52.037 0.055 0.000 0.843 326 A CB 0.007 19.048 19.000 0.068 0.000 0.873 326 A HN -0.064 nan 8.150 nan 0.000 0.492 327 K N -1.034 119.394 120.400 0.047 0.000 3.096 327 K HA -0.175 4.146 4.320 0.000 0.000 0.266 327 K C -0.686 175.940 176.600 0.044 0.000 1.043 327 K CA 0.820 57.132 56.287 0.041 0.000 0.758 327 K CB -2.578 29.942 32.500 0.034 0.000 1.260 327 K HN 0.556 nan 8.250 nan 0.000 0.481 328 L N -0.064 121.192 121.223 0.055 0.000 2.381 328 L HA 0.378 4.718 4.340 0.000 0.000 0.268 328 L C 0.384 177.289 176.870 0.059 0.000 0.997 328 L CA -1.103 53.772 54.840 0.057 0.000 0.818 328 L CB 1.946 44.049 42.059 0.075 0.000 1.310 328 L HN -0.008 nan 8.230 nan 0.000 0.416 329 D N 0.568 120.993 120.400 0.042 0.000 2.313 329 D HA 0.103 4.744 4.640 0.000 0.000 0.247 329 D C 1.052 177.390 176.300 0.063 0.000 1.094 329 D CA -0.345 53.673 54.000 0.030 0.000 0.925 329 D CB 1.182 41.983 40.800 0.002 0.000 1.188 329 D HN 0.537 nan 8.370 nan 0.000 0.430 330 K N 1.726 122.155 120.400 0.049 0.000 2.147 330 K HA -0.155 4.165 4.320 0.000 0.000 0.205 330 K C 1.572 178.291 176.600 0.198 0.000 1.049 330 K CA 1.228 57.608 56.287 0.154 0.000 0.936 330 K CB -0.199 32.198 32.500 -0.171 0.000 0.722 330 K HN 0.282 nan 8.250 nan 0.000 0.446 331 A N 1.639 124.494 122.820 0.058 0.000 2.067 331 A HA -0.135 4.185 4.320 0.000 0.000 0.219 331 A C 1.853 179.419 177.584 -0.029 0.000 1.158 331 A CA 1.096 53.146 52.037 0.022 0.000 0.661 331 A CB -0.354 18.638 19.000 -0.014 0.000 0.801 331 A HN 0.500 nan 8.150 nan 0.000 0.452 332 Q N -0.573 119.214 119.800 -0.022 0.000 2.451 332 Q HA 0.114 4.454 4.340 0.000 0.000 0.206 332 Q C -0.300 175.595 176.000 -0.176 0.000 0.947 332 Q CA -0.040 55.706 55.803 -0.097 0.000 0.937 332 Q CB 0.156 28.877 28.738 -0.027 0.000 1.025 332 Q HN 0.451 nan 8.270 nan 0.000 0.511 333 I N 1.303 121.842 120.570 -0.052 0.000 2.396 333 I HA -0.005 4.165 4.170 0.000 0.000 0.289 333 I C 0.795 176.821 176.117 -0.152 0.000 1.056 333 I CA 0.322 61.602 61.300 -0.034 0.000 1.365 333 I CB 0.661 38.715 38.000 0.089 0.000 1.407 333 I HN 0.145 nan 8.210 nan 0.000 0.509 334 H N 3.400 122.457 119.070 -0.022 0.000 2.403 334 H HA 0.112 4.668 4.556 0.001 0.000 0.298 334 H C -0.325 174.948 175.328 -0.091 0.000 1.059 334 H CA 0.879 56.900 56.048 -0.044 0.000 1.363 334 H CB 0.301 30.043 29.762 -0.033 0.000 1.410 334 H HN 0.499 nan 8.280 nan 0.000 0.528 335 D N 0.261 120.663 120.400 0.004 0.000 2.936 335 D HA 0.258 4.898 4.640 0.000 0.000 0.238 335 D C -1.049 175.147 176.300 -0.173 0.000 1.248 335 D CA -0.346 53.598 54.000 -0.094 0.000 0.903 335 D CB 3.245 44.010 40.800 -0.058 0.000 1.544 335 D HN -0.145 nan 8.370 nan 0.000 0.543 336 V N 1.910 121.657 119.914 -0.279 0.000 2.384 336 V HA 0.342 4.462 4.120 0.000 0.000 0.287 336 V C 0.090 176.044 176.094 -0.233 0.000 1.020 336 V CA -0.689 61.425 62.300 -0.310 0.000 0.850 336 V CB 1.862 33.342 31.823 -0.572 0.000 0.987 336 V HN 0.321 nan 8.190 nan 0.000 0.436 337 V N 6.371 126.201 119.914 -0.139 0.000 2.417 337 V HA 0.445 4.565 4.120 0.000 0.000 0.291 337 V C -0.080 176.015 176.094 0.000 0.000 1.024 337 V CA -0.591 61.620 62.300 -0.149 0.000 0.861 337 V CB 1.828 33.591 31.823 -0.100 0.000 0.985 337 V HN 0.631 nan 8.190 nan 0.000 0.436 338 L N 5.617 126.838 121.223 -0.005 0.000 2.281 338 L HA 0.590 4.930 4.340 0.000 0.000 0.285 338 L C -0.520 176.436 176.870 0.144 0.000 1.074 338 L CA -0.209 54.697 54.840 0.109 0.000 0.817 338 L CB 1.403 43.494 42.059 0.053 0.000 1.168 338 L HN 0.400 nan 8.230 nan 0.000 0.434 339 V N 1.684 121.709 119.914 0.186 0.000 2.962 339 V HA 0.893 5.013 4.120 0.000 0.000 0.313 339 V C 0.166 176.345 176.094 0.142 0.000 1.099 339 V CA -0.520 61.864 62.300 0.140 0.000 0.971 339 V CB 1.828 33.717 31.823 0.110 0.000 1.028 339 V HN 0.966 nan 8.190 nan 0.000 0.430 340 G N 1.990 110.851 108.800 0.101 0.000 2.785 340 G HA2 0.188 4.148 3.960 0.000 0.000 0.686 340 G HA3 0.188 4.148 3.960 0.000 0.000 0.686 340 G C 0.693 175.642 174.900 0.083 0.000 1.155 340 G CA -0.050 45.106 45.100 0.093 0.000 0.760 340 G HN 1.492 nan 8.290 nan 0.000 0.624 341 G N 0.153 108.979 108.800 0.045 0.000 2.450 341 G HA2 0.013 3.973 3.960 0.000 0.000 0.220 341 G HA3 0.013 3.973 3.960 0.000 0.000 0.220 341 G C 2.023 176.960 174.900 0.061 0.000 1.130 341 G CA 1.969 47.074 45.100 0.008 0.000 0.760 341 G HN 1.391 nan 8.290 nan 0.000 0.557 342 S N 0.385 116.159 115.700 0.124 0.000 2.474 342 S HA -0.096 4.374 4.470 0.000 0.000 0.235 342 S C 2.471 177.164 174.600 0.155 0.000 0.997 342 S CA 1.505 59.830 58.200 0.209 0.000 0.949 342 S CB -0.292 63.118 63.200 0.351 0.000 0.766 342 S HN 0.707 nan 8.310 nan 0.000 0.517 343 T N -0.130 114.511 114.554 0.145 0.000 3.160 343 T HA 0.122 4.472 4.350 0.000 0.000 0.257 343 T C 1.362 176.086 174.700 0.039 0.000 1.147 343 T CA 0.254 62.428 62.100 0.122 0.000 1.064 343 T CB -0.221 68.766 68.868 0.198 0.000 0.949 343 T HN 0.272 nan 8.240 nan 0.000 0.526 344 R N 0.262 120.782 120.500 0.034 0.000 2.236 344 R HA 0.298 4.638 4.340 0.000 0.000 0.208 344 R C 0.386 176.678 176.300 -0.013 0.000 1.036 344 R CA 0.157 56.261 56.100 0.007 0.000 1.001 344 R CB -0.282 30.022 30.300 0.007 0.000 0.896 344 R HN 0.466 nan 8.270 nan 0.000 0.464 345 I N 2.701 123.256 120.570 -0.025 0.000 2.581 345 I HA -0.018 4.152 4.170 0.000 0.000 0.285 345 I C -1.535 174.499 176.117 -0.138 0.000 1.129 345 I CA -1.451 59.807 61.300 -0.070 0.000 1.397 345 I CB 0.911 38.806 38.000 -0.176 0.000 1.399 345 I HN -0.169 nan 8.210 nan 0.000 0.537 346 P HA -0.222 nan 4.420 nan 0.000 0.216 346 P C 1.531 178.743 177.300 -0.146 0.000 1.153 346 P CA 1.127 64.173 63.100 -0.091 0.000 0.858 346 P CB 0.190 31.864 31.700 -0.043 0.000 0.789 347 K N -0.013 120.269 120.400 -0.197 0.000 2.147 347 K HA -0.089 4.231 4.320 0.000 0.000 0.205 347 K C 1.762 178.147 176.600 -0.359 0.000 1.049 347 K CA 1.312 57.457 56.287 -0.236 0.000 0.936 347 K CB -1.280 31.101 32.500 -0.198 0.000 0.722 347 K HN -0.078 nan 8.250 nan 0.000 0.446 348 V N 1.222 120.813 119.914 -0.538 0.000 2.343 348 V HA -0.269 3.851 4.120 0.000 0.000 0.247 348 V C 2.359 178.284 176.094 -0.281 0.000 1.051 348 V CA 2.039 64.078 62.300 -0.434 0.000 1.036 348 V CB -0.533 31.057 31.823 -0.387 0.000 0.654 348 V HN 0.424 nan 8.190 nan 0.000 0.451 349 Q N -0.069 119.599 119.800 -0.220 0.000 2.050 349 Q HA -0.282 4.058 4.340 0.000 0.000 0.202 349 Q C 2.364 178.277 176.000 -0.144 0.000 0.980 349 Q CA 1.951 57.648 55.803 -0.176 0.000 0.840 349 Q CB -0.282 28.385 28.738 -0.118 0.000 0.898 349 Q HN 0.600 nan 8.270 nan 0.000 0.424 350 K N 1.014 121.342 120.400 -0.120 0.000 2.032 350 K HA -0.171 4.149 4.320 0.000 0.000 0.209 350 K C 2.035 178.596 176.600 -0.065 0.000 1.048 350 K CA 1.073 57.313 56.287 -0.078 0.000 0.927 350 K CB -0.107 32.353 32.500 -0.066 0.000 0.712 350 K HN 0.116 nan 8.250 nan 0.000 0.441 351 L N 0.592 121.760 121.223 -0.093 0.000 2.017 351 L HA -0.202 4.138 4.340 0.000 0.000 0.208 351 L C 2.500 179.348 176.870 -0.037 0.000 1.073 351 L CA 0.685 55.492 54.840 -0.053 0.000 0.745 351 L CB -0.437 41.586 42.059 -0.061 0.000 0.894 351 L HN 0.269 nan 8.230 nan 0.000 0.432 352 L N -0.381 120.752 121.223 -0.148 0.000 2.056 352 L HA -0.231 4.109 4.340 0.000 0.000 0.207 352 L C 2.559 179.492 176.870 0.105 0.000 1.078 352 L CA 1.683 56.442 54.840 -0.136 0.000 0.749 352 L CB -0.609 41.151 42.059 -0.498 0.000 0.901 352 L HN 0.267 nan 8.230 nan 0.000 0.433 353 Q N -0.869 118.948 119.800 0.028 0.000 2.084 353 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 353 Q C 1.722 177.789 176.000 0.112 0.000 0.978 353 Q CA 1.980 57.829 55.803 0.077 0.000 0.844 353 Q CB -0.019 28.721 28.738 0.003 0.000 0.898 353 Q HN 0.542 nan 8.270 nan 0.000 0.426 354 D N -0.132 120.310 120.400 0.068 0.000 2.097 354 D HA -0.174 4.466 4.640 0.000 0.000 0.195 354 D C 1.527 177.860 176.300 0.056 0.000 0.989 354 D CA 0.915 54.944 54.000 0.048 0.000 0.827 354 D CB -0.444 40.373 40.800 0.028 0.000 0.966 354 D HN 0.270 nan 8.370 nan 0.000 0.456 355 F N 0.267 120.180 119.950 -0.062 0.000 2.154 355 F HA -0.190 4.337 4.527 0.000 0.000 0.301 355 F C 1.458 177.095 175.800 -0.272 0.000 1.087 355 F CA 1.152 59.053 58.000 -0.164 0.000 1.274 355 F CB -0.163 38.718 39.000 -0.198 0.000 1.009 355 F HN -0.163 nan 8.300 nan 0.000 0.485 356 F N 1.614 121.633 119.950 0.114 0.000 2.663 356 F HA 0.181 4.709 4.527 0.001 0.000 0.299 356 F C 0.565 176.335 175.800 -0.050 0.000 1.143 356 F CA -0.231 57.779 58.000 0.017 0.000 1.387 356 F CB -1.028 38.017 39.000 0.075 0.000 1.019 356 F HN -0.045 nan 8.300 nan 0.000 0.523 357 N N 1.010 119.718 118.700 0.014 0.000 2.714 357 N HA -0.226 4.514 4.740 0.000 0.000 0.252 357 N C 1.289 176.816 175.510 0.027 0.000 1.014 357 N CA 1.139 54.184 53.050 -0.008 0.000 0.735 357 N CB -1.346 37.114 38.487 -0.045 0.000 0.924 357 N HN 0.655 nan 8.380 nan 0.000 0.540 358 G N -1.128 107.700 108.800 0.047 0.000 2.175 358 G HA2 -0.366 3.594 3.960 0.000 0.000 0.244 358 G HA3 -0.366 3.594 3.960 0.000 0.000 0.244 358 G C 0.071 174.986 174.900 0.026 0.000 0.982 358 G CA 0.531 45.647 45.100 0.026 0.000 0.641 358 G HN 0.662 nan 8.290 nan 0.000 0.527 359 K N 1.375 121.807 120.400 0.054 0.000 2.489 359 K HA 0.216 4.536 4.320 0.000 0.000 0.278 359 K C 0.524 177.106 176.600 -0.030 0.000 1.000 359 K CA 0.021 56.315 56.287 0.012 0.000 1.012 359 K CB 0.192 32.700 32.500 0.013 0.000 0.903 359 K HN 0.433 nan 8.250 nan 0.000 0.485 360 E N 4.007 124.177 120.200 -0.050 0.000 2.344 360 E HA 0.026 4.376 4.350 0.000 0.000 0.270 360 E C -0.333 176.200 176.600 -0.112 0.000 1.021 360 E CA -0.050 56.310 56.400 -0.066 0.000 0.887 360 E CB 0.686 30.353 29.700 -0.054 0.000 0.997 360 E HN 0.404 nan 8.360 nan 0.000 0.429 361 L N 2.962 124.115 121.223 -0.117 0.000 2.334 361 L HA 0.225 4.565 4.340 0.000 0.000 0.277 361 L C 0.579 177.338 176.870 -0.185 0.000 1.075 361 L CA -0.749 53.993 54.840 -0.163 0.000 0.804 361 L CB 0.625 42.600 42.059 -0.140 0.000 1.174 361 L HN 0.352 nan 8.230 nan 0.000 0.438 362 N N 3.922 122.448 118.700 -0.289 0.000 2.399 362 N HA 0.056 4.796 4.740 0.000 0.000 0.259 362 N C 0.157 175.479 175.510 -0.314 0.000 1.160 362 N CA 0.104 52.874 53.050 -0.467 0.000 0.946 362 N CB 0.742 38.651 38.487 -0.964 0.000 1.156 362 N HN 0.620 nan 8.380 nan 0.000 0.489 363 K N -0.702 119.646 120.400 -0.087 0.000 2.684 363 K HA 0.063 4.383 4.320 0.000 0.000 0.189 363 K C 0.638 177.301 176.600 0.105 0.000 1.154 363 K CA -0.285 56.028 56.287 0.044 0.000 1.109 363 K CB -0.196 32.300 32.500 -0.007 0.000 0.826 363 K HN 0.231 nan 8.250 nan 0.000 0.501 364 S N 0.501 116.305 115.700 0.173 0.000 2.461 364 S HA 0.111 4.581 4.470 0.000 0.000 0.228 364 S C 0.921 175.544 174.600 0.038 0.000 1.005 364 S CA -0.126 58.137 58.200 0.105 0.000 0.942 364 S CB -0.553 62.714 63.200 0.111 0.000 0.776 364 S HN 0.343 nan 8.310 nan 0.000 0.514 365 I N 3.117 123.694 120.570 0.012 0.000 2.342 365 I HA 0.195 4.365 4.170 0.000 0.000 0.291 365 I C -0.392 175.704 176.117 -0.034 0.000 1.010 365 I CA -0.793 60.407 61.300 -0.167 0.000 1.308 365 I CB 0.441 38.099 38.000 -0.570 0.000 1.400 365 I HN 0.040 nan 8.210 nan 0.000 0.488 366 N N 8.577 127.262 118.700 -0.026 0.000 2.223 366 N HA -0.067 4.673 4.740 0.000 0.000 0.271 366 N C -1.702 173.816 175.510 0.014 0.000 1.315 366 N CA -0.673 52.378 53.050 0.002 0.000 0.835 366 N CB 0.342 38.831 38.487 0.002 0.000 1.066 366 N HN 0.360 nan 8.380 nan 0.000 0.486 367 P HA -0.100 nan 4.420 nan 0.000 0.218 367 P C 0.530 177.858 177.300 0.046 0.000 1.149 367 P CA 1.023 64.158 63.100 0.059 0.000 0.817 367 P CB 0.199 31.944 31.700 0.075 0.000 0.785 368 D N -0.628 119.786 120.400 0.023 0.000 2.363 368 D HA -0.109 4.532 4.640 0.000 0.000 0.226 368 D C 1.011 177.325 176.300 0.024 0.000 1.020 368 D CA 0.681 54.688 54.000 0.013 0.000 0.892 368 D CB -0.650 40.128 40.800 -0.036 0.000 0.900 368 D HN 0.289 nan 8.370 nan 0.000 0.531 369 E N -0.446 119.772 120.200 0.030 0.000 2.539 369 E HA 0.316 4.667 4.350 0.000 0.000 0.215 369 E C 1.660 178.301 176.600 0.067 0.000 0.965 369 E CA 0.177 56.607 56.400 0.050 0.000 1.019 369 E CB 0.655 30.389 29.700 0.056 0.000 1.059 369 E HN 0.252 nan 8.360 nan 0.000 0.496 370 A N 1.107 123.946 122.820 0.031 0.000 1.930 370 A HA -0.093 4.227 4.320 0.000 0.000 0.217 370 A C 2.361 179.973 177.584 0.047 0.000 1.175 370 A CA 0.900 52.932 52.037 -0.007 0.000 0.627 370 A CB -0.458 18.555 19.000 0.022 0.000 0.815 370 A HN 0.093 nan 8.150 nan 0.000 0.443 371 V N -0.021 119.920 119.914 0.046 0.000 2.261 371 V HA -0.265 3.855 4.120 0.000 0.000 0.246 371 V C 3.072 179.192 176.094 0.043 0.000 1.047 371 V CA 2.016 64.333 62.300 0.029 0.000 1.015 371 V CB -1.275 30.550 31.823 0.004 0.000 0.642 371 V HN 0.600 nan 8.190 nan 0.000 0.446 372 A N -1.171 121.683 122.820 0.056 0.000 1.933 372 A HA -0.275 4.046 4.320 0.000 0.000 0.218 372 A C 2.160 179.792 177.584 0.081 0.000 1.175 372 A CA 2.108 54.175 52.037 0.051 0.000 0.628 372 A CB -0.768 18.258 19.000 0.044 0.000 0.814 372 A HN 0.625 nan 8.150 nan 0.000 0.444 373 Y N 0.713 120.993 120.300 -0.032 0.000 2.114 373 Y HA -0.073 4.477 4.550 0.000 0.000 0.284 373 Y C 2.545 178.419 175.900 -0.043 0.000 1.143 373 Y CA 1.509 59.587 58.100 -0.038 0.000 1.135 373 Y CB -0.864 37.554 38.460 -0.069 0.000 0.980 373 Y HN 0.236 nan 8.280 nan 0.000 0.499 374 G N -0.412 108.527 108.800 0.231 0.000 2.440 374 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 374 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 374 G C 1.852 176.764 174.900 0.020 0.000 1.154 374 G CA 1.105 46.270 45.100 0.108 0.000 0.767 374 G HN 0.606 nan 8.290 nan 0.000 0.552 375 A N 1.181 124.007 122.820 0.010 0.000 1.908 375 A HA 0.207 4.528 4.320 0.000 0.000 0.218 375 A C 2.820 180.389 177.584 -0.026 0.000 1.181 375 A CA 2.386 54.412 52.037 -0.017 0.000 0.627 375 A CB -0.794 18.199 19.000 -0.012 0.000 0.818 375 A HN 0.819 nan 8.150 nan 0.000 0.445 376 A N -0.668 122.135 122.820 -0.028 0.000 1.902 376 A HA 0.020 4.341 4.320 0.000 0.000 0.217 376 A C 2.236 179.772 177.584 -0.081 0.000 1.181 376 A CA 1.737 53.750 52.037 -0.040 0.000 0.623 376 A CB -0.909 18.052 19.000 -0.064 0.000 0.818 376 A HN 0.385 nan 8.150 nan 0.000 0.443 377 V N -0.278 119.556 119.914 -0.135 0.000 2.295 377 V HA -0.279 3.841 4.120 0.000 0.000 0.246 377 V C 2.751 178.705 176.094 -0.234 0.000 1.049 377 V CA 2.390 64.518 62.300 -0.285 0.000 1.024 377 V CB -0.716 30.986 31.823 -0.201 0.000 0.648 377 V HN 0.675 nan 8.190 nan 0.000 0.447 378 Q N 0.153 119.878 119.800 -0.123 0.000 2.119 378 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 378 Q C 2.149 178.102 176.000 -0.079 0.000 0.972 378 Q CA 1.836 57.584 55.803 -0.092 0.000 0.847 378 Q CB -0.614 28.087 28.738 -0.061 0.000 0.903 378 Q HN 0.600 nan 8.270 nan 0.000 0.433 379 A N 0.368 123.152 122.820 -0.060 0.000 1.892 379 A HA -0.196 4.124 4.320 0.000 0.000 0.218 379 A C 2.288 179.841 177.584 -0.052 0.000 1.188 379 A CA 2.233 54.252 52.037 -0.030 0.000 0.631 379 A CB -1.306 17.695 19.000 0.001 0.000 0.822 379 A HN 0.513 nan 8.150 nan 0.000 0.447 380 A N -0.776 121.991 122.820 -0.089 0.000 1.902 380 A HA 0.020 4.340 4.320 0.000 0.000 0.217 380 A C 2.248 179.754 177.584 -0.129 0.000 1.181 380 A CA 1.768 53.747 52.037 -0.096 0.000 0.623 380 A CB -1.014 17.902 19.000 -0.140 0.000 0.818 380 A HN 0.428 nan 8.150 nan 0.000 0.443 381 V N 0.200 120.015 119.914 -0.165 0.000 2.252 381 V HA -0.296 3.825 4.120 0.000 0.000 0.249 381 V C 2.539 178.588 176.094 -0.076 0.000 1.056 381 V CA 2.177 64.405 62.300 -0.120 0.000 1.022 381 V CB -0.800 30.959 31.823 -0.107 0.000 0.641 381 V HN 0.585 nan 8.190 nan 0.000 0.445 382 L N -1.146 120.041 121.223 -0.060 0.000 2.275 382 L HA -0.120 4.220 4.340 0.000 0.000 0.215 382 L C 2.356 179.197 176.870 -0.047 0.000 1.119 382 L CA 1.010 55.828 54.840 -0.036 0.000 0.790 382 L CB -0.367 41.684 42.059 -0.014 0.000 0.919 382 L HN 0.321 nan 8.230 nan 0.000 0.443 383 M N -0.722 118.831 119.600 -0.080 0.000 2.541 383 M HA 0.128 4.608 4.480 0.000 0.000 0.252 383 M C 1.297 177.503 176.300 -0.157 0.000 1.125 383 M CA 0.285 55.500 55.300 -0.141 0.000 1.091 383 M CB -0.618 31.878 32.600 -0.173 0.000 1.420 383 M HN 0.163 nan 8.290 nan 0.000 0.486 384 G N 0.182 108.918 108.800 -0.107 0.000 2.535 384 G HA2 0.256 4.216 3.960 0.000 0.000 0.282 384 G HA3 0.256 4.216 3.960 0.000 0.000 0.282 384 G C -0.298 174.557 174.900 -0.075 0.000 1.350 384 G CA -0.503 44.541 45.100 -0.094 0.000 1.039 384 G HN 0.173 nan 8.290 nan 0.000 0.509 385 D N 0.000 120.365 120.400 -0.058 0.000 6.856 385 D HA 0.000 4.640 4.640 0.000 0.000 0.175 385 D CA 0.000 53.976 54.000 -0.041 0.000 0.868 385 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 385 D HN 0.000 nan 8.370 nan 0.000 0.683