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_C DATA FIRST_RESID 6 DATA SEQUENCE ELAVGIDLGT TYSCVGVFQQ GRVEILANDQ GNRTTPSYVA FTDTERLVGD DATA SEQUENCE AAKSQAALNP HNTVFDAKRL IGRKFADTTV QSDMKHWPFR VVSEGGKPKV DATA SEQUENCE RVCYRGEDKT FYPEEISSMV LSKMKETAEA YLGQPVKHAV ITVPAYFNDS DATA SEQUENCE QRQATKDAGA IAGLNVLRII NEPTAAAIAY GLDRRGAGER NVLIFDLGGG DATA SEQUENCE TFDVSVLSID AGVFEVKATA GDTHLGGEDF DNRLVNHFME EFRRKHGKDL DATA SEQUENCE SGNKRALRRL RTACERAKRT LSSSTQATLE IDSLFEGVDF YTSITRARFE DATA SEQUENCE ELCSDLFRST LEPVEKALRD AKLDKAQIHD VVLVGGSTRI PKVQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAVLMG 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.645 176.600 0.076 0.000 1.382 6 E CA 0.000 56.466 56.400 0.110 0.000 0.976 6 E CB 0.000 29.817 29.700 0.195 0.000 0.812 7 L N 1.877 123.153 121.223 0.088 0.000 2.325 7 L HA 0.843 5.183 4.340 0.000 0.000 0.281 7 L C 0.563 177.491 176.870 0.097 0.000 1.004 7 L CA -1.019 53.866 54.840 0.075 0.000 0.823 7 L CB 1.679 43.779 42.059 0.067 0.000 1.236 7 L HN 0.967 nan 8.230 nan 0.000 0.415 8 A N 4.056 126.926 122.820 0.083 0.000 2.340 8 A HA 0.613 4.933 4.320 0.000 0.000 0.268 8 A C -0.245 177.383 177.584 0.073 0.000 1.100 8 A CA -0.412 51.684 52.037 0.099 0.000 0.803 8 A CB 0.996 20.033 19.000 0.062 0.000 1.043 8 A HN 0.539 nan 8.150 nan 0.000 0.488 9 V N -0.310 119.642 119.914 0.064 0.000 2.975 9 V HA 0.928 5.048 4.120 0.000 0.000 0.318 9 V C 0.424 176.531 176.094 0.022 0.000 1.077 9 V CA -0.229 62.094 62.300 0.038 0.000 1.000 9 V CB 1.419 33.259 31.823 0.029 0.000 1.066 9 V HN 1.257 nan 8.190 nan 0.000 0.452 10 G N 1.736 110.539 108.800 0.006 0.000 2.372 10 G HA2 0.713 4.673 3.960 0.000 0.000 0.323 10 G HA3 0.713 4.673 3.960 0.000 0.000 0.323 10 G C -0.955 173.943 174.900 -0.004 0.000 1.152 10 G CA -0.689 44.409 45.100 -0.003 0.000 0.906 10 G HN 0.781 nan 8.290 nan 0.000 0.460 11 I N 1.942 122.509 120.570 -0.005 0.000 2.439 11 I HA 0.176 4.346 4.170 0.000 0.000 0.285 11 I C -1.133 174.978 176.117 -0.010 0.000 1.021 11 I CA -0.838 60.459 61.300 -0.004 0.000 1.091 11 I CB 2.318 40.316 38.000 -0.003 0.000 1.242 11 I HN 0.377 nan 8.210 nan 0.000 0.439 12 D N 7.087 127.485 120.400 -0.003 0.000 2.365 12 D HA 0.208 4.848 4.640 0.000 0.000 0.237 12 D C -0.865 175.434 176.300 -0.001 0.000 1.190 12 D CA -0.272 53.724 54.000 -0.007 0.000 0.867 12 D CB 1.083 41.889 40.800 0.009 0.000 1.050 12 D HN 0.247 nan 8.370 nan 0.000 0.491 13 L N 5.019 126.233 121.223 -0.015 0.000 2.288 13 L HA 0.599 4.939 4.340 0.000 0.000 0.283 13 L C 0.258 177.124 176.870 -0.006 0.000 1.072 13 L CA -0.252 54.585 54.840 -0.006 0.000 0.862 13 L CB 0.705 42.761 42.059 -0.005 0.000 1.245 13 L HN 0.409 nan 8.230 nan 0.000 0.432 14 G N 2.122 110.935 108.800 0.021 0.000 2.437 14 G HA2 0.379 4.340 3.960 0.000 0.000 0.319 14 G HA3 0.379 4.340 3.960 0.000 0.000 0.319 14 G C 0.552 175.484 174.900 0.055 0.000 1.158 14 G CA -0.001 45.122 45.100 0.039 0.000 0.899 14 G HN 0.574 nan 8.290 nan 0.000 0.502 15 T N 0.033 114.630 114.554 0.072 0.000 2.684 15 T HA -0.178 4.172 4.350 0.000 0.000 0.267 15 T C 2.577 177.343 174.700 0.109 0.000 1.036 15 T CA 2.549 64.709 62.100 0.099 0.000 1.148 15 T CB -0.217 68.722 68.868 0.119 0.000 0.863 15 T HN 0.750 nan 8.240 nan 0.000 0.436 16 T N -2.335 112.303 114.554 0.140 0.000 3.056 16 T HA 0.250 4.600 4.350 0.000 0.000 0.243 16 T C 0.007 174.712 174.700 0.009 0.000 0.995 16 T CA -0.301 61.882 62.100 0.138 0.000 1.091 16 T CB 0.064 69.087 68.868 0.258 0.000 0.990 16 T HN 0.246 nan 8.240 nan 0.000 0.464 17 Y N 1.095 121.438 120.300 0.072 0.000 2.477 17 Y HA 0.742 5.293 4.550 0.000 0.000 0.347 17 Y C -0.066 175.853 175.900 0.031 0.000 0.981 17 Y CA -1.045 57.086 58.100 0.051 0.000 1.033 17 Y CB 2.630 41.111 38.460 0.036 0.000 1.245 17 Y HN 0.089 nan 8.280 nan 0.000 0.455 18 S N 0.877 116.667 115.700 0.150 0.000 2.664 18 S HA 0.761 5.231 4.470 0.000 0.000 0.304 18 S C -1.304 173.345 174.600 0.083 0.000 1.099 18 S CA -0.641 57.610 58.200 0.085 0.000 1.003 18 S CB 1.998 65.219 63.200 0.036 0.000 1.092 18 S HN 0.745 nan 8.310 nan 0.000 0.525 19 C N 1.474 120.802 119.300 0.047 0.000 3.082 19 C HA 0.804 5.264 4.460 0.000 0.000 0.324 19 C C -1.179 173.817 174.990 0.011 0.000 1.210 19 C CA -0.313 58.724 59.018 0.032 0.000 1.366 19 C CB 0.836 28.599 27.740 0.039 0.000 1.756 19 C HN 0.740 nan 8.230 nan 0.000 0.485 20 V N 4.566 124.476 119.914 -0.007 0.000 2.638 20 V HA 0.959 5.079 4.120 0.000 0.000 0.306 20 V C 0.069 176.136 176.094 -0.044 0.000 1.052 20 V CA 0.794 63.082 62.300 -0.019 0.000 0.885 20 V CB 1.731 33.542 31.823 -0.020 0.000 0.999 20 V HN 1.338 nan 8.190 nan 0.000 0.424 21 G N 3.568 112.341 108.800 -0.044 0.000 2.533 21 G HA2 0.701 4.662 3.960 0.000 0.000 0.304 21 G HA3 0.701 4.662 3.960 0.000 0.000 0.304 21 G C -1.741 173.123 174.900 -0.060 0.000 1.263 21 G CA -0.602 44.449 45.100 -0.081 0.000 0.964 21 G HN 1.172 nan 8.290 nan 0.000 0.479 22 V N 1.342 121.211 119.914 -0.074 0.000 2.760 22 V HA 0.688 4.808 4.120 0.000 0.000 0.309 22 V C -1.527 174.562 176.094 -0.008 0.000 1.077 22 V CA -1.070 61.227 62.300 -0.005 0.000 0.910 22 V CB 1.663 33.510 31.823 0.040 0.000 1.008 22 V HN 0.709 nan 8.190 nan 0.000 0.424 23 F N 7.004 126.896 119.950 -0.097 0.000 2.420 23 F HA 0.674 5.201 4.527 0.000 0.000 0.352 23 F C 0.035 175.808 175.800 -0.045 0.000 1.108 23 F CA 0.389 58.328 58.000 -0.102 0.000 1.162 23 F CB 0.782 39.723 39.000 -0.099 0.000 1.118 23 F HN 0.688 nan 8.300 nan 0.000 0.510 24 Q N 5.133 124.601 119.800 -0.553 0.000 2.438 24 Q HA 0.254 4.594 4.340 0.000 0.000 0.272 24 Q C -1.304 174.467 176.000 -0.382 0.000 0.994 24 Q CA -0.948 54.674 55.803 -0.301 0.000 0.887 24 Q CB 1.470 30.153 28.738 -0.091 0.000 1.432 24 Q HN 0.777 nan 8.270 nan 0.000 0.392 25 Q N 1.213 120.873 119.800 -0.232 0.000 2.431 25 Q HA -0.278 4.062 4.340 0.000 0.000 0.344 25 Q C 0.586 176.421 176.000 -0.275 0.000 1.384 25 Q CA 1.137 56.832 55.803 -0.180 0.000 0.984 25 Q CB -2.000 26.666 28.738 -0.119 0.000 1.204 25 Q HN 1.370 nan 8.270 nan 0.000 0.392 26 G N 0.246 108.800 108.800 -0.409 0.000 2.187 26 G HA2 -0.374 3.586 3.960 0.000 0.000 0.261 26 G HA3 -0.374 3.586 3.960 0.000 0.000 0.261 26 G C 0.079 174.715 174.900 -0.439 0.000 1.000 26 G CA 0.964 45.876 45.100 -0.312 0.000 0.718 26 G HN 0.703 nan 8.290 nan 0.000 0.519 27 R N -2.321 117.706 120.500 -0.787 0.000 2.710 27 R HA 0.701 5.041 4.340 0.000 0.000 0.270 27 R C -0.905 175.059 176.300 -0.560 0.000 1.021 27 R CA -1.104 54.712 56.100 -0.474 0.000 0.889 27 R CB 1.267 31.449 30.300 -0.196 0.000 1.243 27 R HN 0.220 nan 8.270 nan 0.000 0.464 28 V N 1.406 121.099 119.914 -0.367 0.000 2.498 28 V HA 0.243 4.364 4.120 0.000 0.000 0.279 28 V C -0.170 175.733 176.094 -0.319 0.000 1.048 28 V CA -0.245 61.785 62.300 -0.449 0.000 0.967 28 V CB 1.151 32.358 31.823 -1.026 0.000 0.988 28 V HN 0.726 nan 8.190 nan 0.000 0.473 29 E N 4.150 124.207 120.200 -0.239 0.000 2.133 29 E HA 0.457 4.808 4.350 0.000 0.000 0.274 29 E C -0.882 175.591 176.600 -0.213 0.000 0.930 29 E CA -0.466 55.817 56.400 -0.196 0.000 0.770 29 E CB 1.004 30.588 29.700 -0.192 0.000 1.104 29 E HN 0.425 nan 8.360 nan 0.000 0.403 30 I N 5.532 126.008 120.570 -0.156 0.000 2.342 30 I HA 0.215 4.385 4.170 0.000 0.000 0.291 30 I C -0.069 175.937 176.117 -0.184 0.000 1.010 30 I CA -0.506 60.719 61.300 -0.123 0.000 1.308 30 I CB 0.547 38.528 38.000 -0.032 0.000 1.400 30 I HN 0.501 nan 8.210 nan 0.000 0.488 31 L N 5.463 126.566 121.223 -0.200 0.000 2.312 31 L HA 0.538 4.879 4.340 0.000 0.000 0.281 31 L C 0.682 177.472 176.870 -0.132 0.000 1.070 31 L CA -0.597 54.090 54.840 -0.254 0.000 0.805 31 L CB 1.259 43.165 42.059 -0.255 0.000 1.174 31 L HN 0.643 nan 8.230 nan 0.000 0.434 32 A N 2.794 125.544 122.820 -0.116 0.000 2.322 32 A HA 0.453 4.773 4.320 0.000 0.000 0.269 32 A C -0.090 177.474 177.584 -0.033 0.000 1.094 32 A CA -0.559 51.445 52.037 -0.054 0.000 0.807 32 A CB 0.415 19.393 19.000 -0.037 0.000 1.047 32 A HN 0.866 nan 8.150 nan 0.000 0.487 33 N N 0.136 118.827 118.700 -0.016 0.000 2.717 33 N HA 0.127 4.867 4.740 0.000 0.000 0.314 33 N C 0.525 176.033 175.510 -0.005 0.000 1.324 33 N CA -0.006 53.038 53.050 -0.009 0.000 0.902 33 N CB -0.046 38.437 38.487 -0.006 0.000 1.126 33 N HN 0.577 nan 8.380 nan 0.000 0.579 34 D N -1.347 119.049 120.400 -0.007 0.000 2.221 34 D HA -0.237 4.403 4.640 0.000 0.000 0.204 34 D C 0.380 176.675 176.300 -0.008 0.000 0.982 34 D CA 1.462 55.458 54.000 -0.007 0.000 0.857 34 D CB -0.227 40.565 40.800 -0.013 0.000 0.934 34 D HN 0.676 nan 8.370 nan 0.000 0.475 35 Q N -0.590 119.205 119.800 -0.009 0.000 2.175 35 Q HA 0.351 4.692 4.340 0.000 0.000 0.225 35 Q C 0.661 176.657 176.000 -0.006 0.000 0.837 35 Q CA 0.166 55.963 55.803 -0.009 0.000 1.032 35 Q CB 1.053 29.782 28.738 -0.014 0.000 1.137 35 Q HN 0.438 nan 8.270 nan 0.000 0.483 36 G N 1.567 110.364 108.800 -0.005 0.000 2.143 36 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 36 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 36 G C -0.203 174.693 174.900 -0.008 0.000 0.991 36 G CA -0.114 44.983 45.100 -0.006 0.000 0.689 36 G HN 0.297 nan 8.290 nan 0.000 0.522 37 N N -0.279 118.419 118.700 -0.003 0.000 2.456 37 N HA 0.408 5.149 4.740 0.000 0.000 0.288 37 N C 1.232 176.743 175.510 0.001 0.000 1.059 37 N CA -0.557 52.494 53.050 0.003 0.000 0.946 37 N CB 1.032 39.533 38.487 0.023 0.000 1.150 37 N HN 0.256 nan 8.380 nan 0.000 0.479 38 R N -0.375 120.121 120.500 -0.006 0.000 2.275 38 R HA 0.015 4.355 4.340 0.000 0.000 0.199 38 R C 0.518 176.824 176.300 0.010 0.000 0.989 38 R CA 0.630 56.723 56.100 -0.012 0.000 1.016 38 R CB 0.121 30.410 30.300 -0.020 0.000 0.918 38 R HN 0.665 nan 8.270 nan 0.000 0.473 39 T N -2.574 112.002 114.554 0.037 0.000 2.924 39 T HA 0.449 4.799 4.350 0.000 0.000 0.291 39 T C -0.296 174.513 174.700 0.181 0.000 1.045 39 T CA -0.690 61.471 62.100 0.103 0.000 1.015 39 T CB 2.761 71.685 68.868 0.093 0.000 1.103 39 T HN -0.239 nan 8.240 nan 0.000 0.496 40 T N 3.448 118.123 114.554 0.201 0.000 2.881 40 T HA 0.539 4.889 4.350 0.000 0.000 0.291 40 T C -2.867 171.832 174.700 -0.002 0.000 0.990 40 T CA -1.097 61.064 62.100 0.102 0.000 0.976 40 T CB 1.548 70.433 68.868 0.029 0.000 0.970 40 T HN 0.453 nan 8.240 nan 0.000 0.438 41 P HA 0.124 nan 4.420 nan 0.000 0.265 41 P C -0.238 176.986 177.300 -0.126 0.000 1.193 41 P CA -0.142 62.648 63.100 -0.515 0.000 0.765 41 P CB 0.318 31.688 31.700 -0.550 0.000 0.823 42 S N 2.491 118.161 115.700 -0.049 0.000 4.183 42 S HA 0.193 4.663 4.470 0.000 0.000 0.195 42 S C -0.509 174.094 174.600 0.005 0.000 1.421 42 S CA 0.177 58.374 58.200 -0.006 0.000 0.920 42 S CB -1.258 61.932 63.200 -0.017 0.000 1.525 42 S HN 0.326 nan 8.310 nan 0.000 0.447 43 Y N 0.021 120.227 120.300 -0.157 0.000 2.442 43 Y HA 0.546 5.096 4.550 0.000 0.000 0.344 43 Y C -0.276 175.497 175.900 -0.211 0.000 0.976 43 Y CA -0.937 57.078 58.100 -0.143 0.000 1.040 43 Y CB 1.701 40.072 38.460 -0.148 0.000 1.228 43 Y HN 0.053 nan 8.280 nan 0.000 0.451 44 V N 2.908 122.721 119.914 -0.167 0.000 2.577 44 V HA 0.829 4.949 4.120 0.000 0.000 0.303 44 V C -0.772 175.047 176.094 -0.459 0.000 1.042 44 V CA -0.926 61.140 62.300 -0.391 0.000 0.872 44 V CB 1.622 33.099 31.823 -0.577 0.000 0.998 44 V HN 0.832 nan 8.190 nan 0.000 0.423 45 A N 4.746 127.277 122.820 -0.482 0.000 2.318 45 A HA 0.901 5.222 4.320 0.000 0.000 0.317 45 A C -1.133 176.150 177.584 -0.502 0.000 1.159 45 A CA -0.333 51.507 52.037 -0.328 0.000 0.799 45 A CB 0.587 19.523 19.000 -0.106 0.000 1.194 45 A HN 0.616 nan 8.150 nan 0.000 0.479 46 F N 2.062 121.942 119.950 -0.116 0.000 2.404 46 F HA 0.547 5.074 4.527 0.000 0.000 0.354 46 F C 1.203 177.066 175.800 0.105 0.000 1.122 46 F CA 0.052 57.980 58.000 -0.121 0.000 1.080 46 F CB 2.101 40.978 39.000 -0.205 0.000 1.131 46 F HN 0.677 nan 8.300 nan 0.000 0.471 47 T N -2.090 112.674 114.554 0.350 0.000 2.762 47 T HA 0.312 4.662 4.350 0.000 0.000 0.272 47 T C 0.707 175.581 174.700 0.291 0.000 0.982 47 T CA -0.733 61.525 62.100 0.264 0.000 1.013 47 T CB 1.272 70.232 68.868 0.154 0.000 1.309 47 T HN 0.318 nan 8.240 nan 0.000 0.572 48 D N 1.056 121.556 120.400 0.166 0.000 2.104 48 D HA -0.071 4.569 4.640 0.000 0.000 0.194 48 D C 2.165 178.505 176.300 0.067 0.000 0.994 48 D CA 2.403 56.461 54.000 0.097 0.000 0.830 48 D CB -0.547 40.292 40.800 0.064 0.000 0.959 48 D HN 0.839 nan 8.370 nan 0.000 0.452 49 T N -2.704 111.904 114.554 0.091 0.000 2.990 49 T HA 0.094 4.444 4.350 0.000 0.000 0.249 49 T C 0.570 175.335 174.700 0.107 0.000 1.039 49 T CA -0.209 61.931 62.100 0.066 0.000 1.036 49 T CB 0.581 69.478 68.868 0.049 0.000 0.994 49 T HN 0.315 nan 8.240 nan 0.000 0.489 50 E N 0.015 120.322 120.200 0.179 0.000 2.433 50 E HA 0.458 4.808 4.350 0.000 0.000 0.278 50 E C -1.445 175.292 176.600 0.228 0.000 0.976 50 E CA -1.228 55.281 56.400 0.182 0.000 0.793 50 E CB 1.729 31.478 29.700 0.081 0.000 1.311 50 E HN 0.050 nan 8.360 nan 0.000 0.460 51 R N 2.029 122.596 120.500 0.112 0.000 2.247 51 R HA 0.377 4.718 4.340 0.000 0.000 0.329 51 R C -0.785 175.401 176.300 -0.189 0.000 1.014 51 R CA -0.391 55.617 56.100 -0.153 0.000 0.907 51 R CB 0.418 30.596 30.300 -0.202 0.000 1.146 51 R HN 0.478 nan 8.270 nan 0.000 0.499 52 L N 3.875 124.967 121.223 -0.217 0.000 2.379 52 L HA 0.568 4.908 4.340 0.000 0.000 0.269 52 L C -0.467 176.276 176.870 -0.211 0.000 1.084 52 L CA -0.966 53.777 54.840 -0.161 0.000 0.802 52 L CB 1.802 43.797 42.059 -0.106 0.000 1.175 52 L HN 0.241 nan 8.230 nan 0.000 0.448 53 V N 1.046 120.871 119.914 -0.148 0.000 2.733 53 V HA 0.810 4.930 4.120 0.000 0.000 0.306 53 V C 0.409 176.447 176.094 -0.093 0.000 1.084 53 V CA 0.065 62.282 62.300 -0.138 0.000 0.905 53 V CB 0.965 32.703 31.823 -0.142 0.000 1.010 53 V HN 1.073 nan 8.190 nan 0.000 0.424 54 G N 3.813 112.567 108.800 -0.076 0.000 2.520 54 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 54 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 54 G C 0.418 175.237 174.900 -0.134 0.000 1.161 54 G CA 0.508 45.556 45.100 -0.086 0.000 0.946 54 G HN 0.583 nan 8.290 nan 0.000 0.565 55 D N 0.868 121.199 120.400 -0.114 0.000 2.123 55 D HA -0.001 4.639 4.640 0.000 0.000 0.196 55 D C 2.799 179.020 176.300 -0.133 0.000 0.992 55 D CA 2.192 56.115 54.000 -0.128 0.000 0.833 55 D CB -0.592 40.168 40.800 -0.067 0.000 0.954 55 D HN 0.792 nan 8.370 nan 0.000 0.455 56 A N 0.996 123.758 122.820 -0.097 0.000 1.969 56 A HA 0.015 4.335 4.320 0.000 0.000 0.218 56 A C 2.291 179.820 177.584 -0.091 0.000 1.169 56 A CA 1.844 53.832 52.037 -0.081 0.000 0.635 56 A CB -0.379 18.586 19.000 -0.058 0.000 0.810 56 A HN 0.242 nan 8.150 nan 0.000 0.445 57 A N -0.260 122.497 122.820 -0.105 0.000 1.897 57 A HA -0.072 4.248 4.320 0.000 0.000 0.215 57 A C 2.112 179.631 177.584 -0.109 0.000 1.181 57 A CA 1.750 53.743 52.037 -0.073 0.000 0.620 57 A CB -0.381 18.595 19.000 -0.041 0.000 0.821 57 A HN 0.503 nan 8.150 nan 0.000 0.443 58 K N -0.198 120.008 120.400 -0.323 0.000 2.026 58 K HA -0.102 4.219 4.320 0.000 0.000 0.208 58 K C 2.276 178.681 176.600 -0.325 0.000 1.048 58 K CA 1.442 57.340 56.287 -0.648 0.000 0.929 58 K CB -0.218 31.723 32.500 -0.932 0.000 0.713 58 K HN 0.381 nan 8.250 nan 0.000 0.439 59 S N 0.995 116.568 115.700 -0.211 0.000 2.380 59 S HA -0.214 4.256 4.470 0.000 0.000 0.229 59 S C 1.578 176.133 174.600 -0.076 0.000 1.043 59 S CA 2.034 60.161 58.200 -0.123 0.000 1.038 59 S CB -0.234 62.913 63.200 -0.088 0.000 0.872 59 S HN 0.519 nan 8.310 nan 0.000 0.456 60 Q N 0.493 120.261 119.800 -0.054 0.000 2.280 60 Q HA 0.553 4.893 4.340 0.000 0.000 0.201 60 Q C 1.384 177.392 176.000 0.013 0.000 0.890 60 Q CA 0.689 56.484 55.803 -0.014 0.000 0.947 60 Q CB -0.434 28.304 28.738 -0.001 0.000 1.081 60 Q HN 0.304 nan 8.270 nan 0.000 0.502 61 A N 1.308 124.134 122.820 0.011 0.000 1.940 61 A HA -0.036 4.284 4.320 0.000 0.000 0.219 61 A C 2.366 179.978 177.584 0.047 0.000 1.176 61 A CA 1.739 53.816 52.037 0.067 0.000 0.631 61 A CB -1.013 18.048 19.000 0.102 0.000 0.814 61 A HN 0.591 nan 8.150 nan 0.000 0.446 62 A N -0.391 122.438 122.820 0.015 0.000 1.940 62 A HA -0.053 4.267 4.320 0.000 0.000 0.219 62 A C 2.040 179.639 177.584 0.025 0.000 1.176 62 A CA 1.620 53.666 52.037 0.015 0.000 0.631 62 A CB -0.486 18.515 19.000 0.001 0.000 0.814 62 A HN 0.499 nan 8.150 nan 0.000 0.446 63 L N -1.566 119.674 121.223 0.030 0.000 2.529 63 L HA 0.128 4.468 4.340 0.000 0.000 0.223 63 L C 0.971 177.875 176.870 0.058 0.000 1.113 63 L CA 0.456 55.321 54.840 0.042 0.000 0.861 63 L CB -0.011 42.070 42.059 0.038 0.000 1.012 63 L HN 0.374 nan 8.230 nan 0.000 0.461 64 N N -0.360 118.376 118.700 0.060 0.000 2.646 64 N HA 0.134 4.874 4.740 0.000 0.000 0.303 64 N C -1.879 173.680 175.510 0.082 0.000 1.921 64 N CA -1.442 51.660 53.050 0.088 0.000 0.872 64 N CB 0.612 39.158 38.487 0.099 0.000 1.327 64 N HN -0.132 nan 8.380 nan 0.000 0.492 65 P HA -0.090 nan 4.420 nan 0.000 0.221 65 P C 0.723 177.997 177.300 -0.044 0.000 1.150 65 P CA 1.172 64.242 63.100 -0.050 0.000 0.800 65 P CB 0.245 31.824 31.700 -0.202 0.000 0.787 66 H N -0.460 118.731 119.070 0.202 0.000 2.470 66 H HA 0.125 4.682 4.556 0.000 0.000 0.289 66 H C 0.994 176.458 175.328 0.226 0.000 1.033 66 H CA 0.787 56.959 56.048 0.206 0.000 1.331 66 H CB -0.233 29.619 29.762 0.149 0.000 1.414 66 H HN 0.236 nan 8.280 nan 0.000 0.545 67 N N 0.831 119.702 118.700 0.285 0.000 2.234 67 N HA 0.039 4.780 4.740 0.000 0.000 0.227 67 N C -0.330 175.338 175.510 0.263 0.000 1.151 67 N CA 0.141 53.358 53.050 0.277 0.000 0.865 67 N CB 1.137 39.787 38.487 0.273 0.000 1.066 67 N HN 0.011 nan 8.380 nan 0.000 0.515 68 T N 1.162 115.844 114.554 0.212 0.000 2.788 68 T HA 0.370 4.721 4.350 0.000 0.000 0.296 68 T C 0.163 174.911 174.700 0.081 0.000 1.009 68 T CA -0.339 61.855 62.100 0.157 0.000 0.949 68 T CB 2.059 71.059 68.868 0.221 0.000 0.946 68 T HN -0.254 nan 8.240 nan 0.000 0.453 69 V N 5.811 125.608 119.914 -0.195 0.000 2.532 69 V HA 0.795 4.915 4.120 0.000 0.000 0.295 69 V C -0.338 175.392 176.094 -0.606 0.000 1.041 69 V CA -0.660 61.208 62.300 -0.721 0.000 0.926 69 V CB 0.629 32.023 31.823 -0.715 0.000 0.992 69 V HN 0.869 nan 8.190 nan 0.000 0.457 70 F N 0.115 119.547 119.950 -0.863 0.000 2.789 70 F HA 0.711 5.238 4.527 0.000 0.000 0.319 70 F C 0.049 175.521 175.800 -0.546 0.000 1.168 70 F CA -1.332 56.185 58.000 -0.806 0.000 0.934 70 F CB 0.848 39.072 39.000 -1.293 0.000 1.375 70 F HN 0.398 nan 8.300 nan 0.000 0.480 71 D N -0.327 119.986 120.400 -0.144 0.000 3.012 71 D HA -0.197 4.444 4.640 0.000 0.000 0.222 71 D C 1.300 177.468 176.300 -0.219 0.000 1.167 71 D CA 1.061 55.017 54.000 -0.075 0.000 0.854 71 D CB -1.163 39.679 40.800 0.071 0.000 1.107 71 D HN 0.932 nan 8.370 nan 0.000 0.421 72 A N 0.090 122.752 122.820 -0.262 0.000 1.972 72 A HA -0.200 4.120 4.320 0.000 0.000 0.219 72 A C 2.042 179.606 177.584 -0.034 0.000 1.169 72 A CA 1.994 53.907 52.037 -0.208 0.000 0.635 72 A CB -0.249 18.629 19.000 -0.204 0.000 0.810 72 A HN 0.318 nan 8.150 nan 0.000 0.446 73 K N -0.251 120.171 120.400 0.037 0.000 2.280 73 K HA -0.102 4.219 4.320 0.000 0.000 0.202 73 K C 1.942 178.671 176.600 0.214 0.000 1.047 73 K CA 1.083 57.463 56.287 0.155 0.000 0.942 73 K CB -0.118 32.486 32.500 0.172 0.000 0.739 73 K HN 0.472 nan 8.250 nan 0.000 0.457 74 R N -0.193 120.430 120.500 0.206 0.000 2.236 74 R HA 0.024 4.364 4.340 0.000 0.000 0.208 74 R C 1.665 178.121 176.300 0.259 0.000 1.036 74 R CA 0.584 56.855 56.100 0.285 0.000 1.001 74 R CB 0.130 30.701 30.300 0.452 0.000 0.896 74 R HN 0.229 nan 8.270 nan 0.000 0.464 75 L N -0.062 121.268 121.223 0.178 0.000 2.515 75 L HA 0.236 4.577 4.340 0.000 0.000 0.223 75 L C 0.947 177.867 176.870 0.083 0.000 1.079 75 L CA -0.260 54.672 54.840 0.153 0.000 0.857 75 L CB 0.400 42.532 42.059 0.122 0.000 1.050 75 L HN 0.102 nan 8.230 nan 0.000 0.476 76 I N 1.148 121.748 120.570 0.050 0.000 2.598 76 I HA 0.082 4.252 4.170 0.000 0.000 0.284 76 I C 1.259 177.324 176.117 -0.087 0.000 1.140 76 I CA 0.877 62.182 61.300 0.007 0.000 1.420 76 I CB 0.611 38.635 38.000 0.040 0.000 1.387 76 I HN 0.381 nan 8.210 nan 0.000 0.553 77 G N 5.790 114.554 108.800 -0.060 0.000 2.153 77 G HA2 -0.287 3.674 3.960 0.000 0.000 0.252 77 G HA3 -0.287 3.674 3.960 0.000 0.000 0.252 77 G C 0.310 175.170 174.900 -0.067 0.000 0.994 77 G CA 0.042 45.085 45.100 -0.094 0.000 0.698 77 G HN 0.642 nan 8.290 nan 0.000 0.521 78 R N -0.528 119.966 120.500 -0.011 0.000 2.828 78 R HA 0.597 4.937 4.340 0.000 0.000 0.264 78 R C 0.175 176.515 176.300 0.066 0.000 1.022 78 R CA -0.907 55.205 56.100 0.020 0.000 1.021 78 R CB 1.086 31.412 30.300 0.042 0.000 1.163 78 R HN 0.157 nan 8.270 nan 0.000 0.494 79 K N 0.970 121.410 120.400 0.067 0.000 2.185 79 K HA 0.070 4.390 4.320 0.000 0.000 0.271 79 K C 0.547 177.234 176.600 0.145 0.000 1.013 79 K CA -0.162 56.188 56.287 0.105 0.000 0.943 79 K CB 0.533 33.079 32.500 0.076 0.000 0.998 79 K HN 0.422 nan 8.250 nan 0.000 0.468 80 F N 2.540 122.526 119.950 0.060 0.000 2.216 80 F HA -0.223 4.304 4.527 0.000 0.000 0.300 80 F C 1.897 177.726 175.800 0.049 0.000 1.085 80 F CA 1.808 59.847 58.000 0.066 0.000 1.326 80 F CB -0.061 38.975 39.000 0.061 0.000 1.027 80 F HN 0.701 nan 8.300 nan 0.000 0.497 81 A N -0.274 122.620 122.820 0.123 0.000 1.908 81 A HA -0.185 4.136 4.320 0.000 0.000 0.218 81 A C 0.849 178.399 177.584 -0.057 0.000 1.181 81 A CA 1.286 53.343 52.037 0.033 0.000 0.627 81 A CB -1.080 17.965 19.000 0.074 0.000 0.818 81 A HN 0.344 nan 8.150 nan 0.000 0.445 82 D N 0.156 120.537 120.400 -0.032 0.000 2.730 82 D HA 0.001 4.641 4.640 0.000 0.000 0.225 82 D C 1.712 177.968 176.300 -0.073 0.000 1.107 82 D CA 1.164 55.144 54.000 -0.034 0.000 0.837 82 D CB 0.666 41.461 40.800 -0.007 0.000 1.171 82 D HN 0.517 nan 8.370 nan 0.000 0.498 83 T N -0.982 113.539 114.554 -0.054 0.000 2.821 83 T HA -0.216 4.134 4.350 0.000 0.000 0.267 83 T C 1.856 176.514 174.700 -0.070 0.000 1.046 83 T CA 1.834 63.893 62.100 -0.068 0.000 1.139 83 T CB -0.432 68.406 68.868 -0.049 0.000 0.871 83 T HN 0.491 nan 8.240 nan 0.000 0.454 84 T N 0.454 114.986 114.554 -0.036 0.000 2.788 84 T HA -0.078 4.272 4.350 0.000 0.000 0.268 84 T C 1.995 176.676 174.700 -0.031 0.000 1.044 84 T CA 1.328 63.422 62.100 -0.011 0.000 1.139 84 T CB -1.144 67.753 68.868 0.049 0.000 0.867 84 T HN 0.276 nan 8.240 nan 0.000 0.454 85 V N 1.800 121.694 119.914 -0.035 0.000 2.295 85 V HA -0.145 3.975 4.120 0.000 0.000 0.246 85 V C 3.114 179.108 176.094 -0.168 0.000 1.049 85 V CA 1.737 64.011 62.300 -0.042 0.000 1.024 85 V CB -0.729 31.077 31.823 -0.028 0.000 0.648 85 V HN 0.461 nan 8.190 nan 0.000 0.447 86 Q N -0.460 119.205 119.800 -0.224 0.000 2.167 86 Q HA -0.147 4.194 4.340 0.000 0.000 0.202 86 Q C 2.544 178.409 176.000 -0.225 0.000 0.970 86 Q CA 1.798 57.445 55.803 -0.260 0.000 0.855 86 Q CB -0.580 28.012 28.738 -0.244 0.000 0.911 86 Q HN 0.630 nan 8.270 nan 0.000 0.438 87 S N 0.975 116.563 115.700 -0.187 0.000 2.355 87 S HA -0.138 4.332 4.470 0.000 0.000 0.222 87 S C 1.375 175.843 174.600 -0.219 0.000 1.031 87 S CA 1.241 59.337 58.200 -0.173 0.000 0.993 87 S CB -0.015 63.110 63.200 -0.126 0.000 0.859 87 S HN 0.240 nan 8.310 nan 0.000 0.453 88 D N 1.035 121.248 120.400 -0.312 0.000 2.144 88 D HA -0.076 4.564 4.640 0.000 0.000 0.199 88 D C 1.916 177.532 176.300 -1.140 0.000 0.984 88 D CA 1.079 54.684 54.000 -0.659 0.000 0.834 88 D CB -0.382 39.932 40.800 -0.810 0.000 0.955 88 D HN 0.445 nan 8.370 nan 0.000 0.465 89 M N 0.235 119.365 119.600 -0.783 0.000 2.267 89 M HA -0.157 4.323 4.480 0.000 0.000 0.263 89 M C 1.798 177.863 176.300 -0.392 0.000 1.063 89 M CA 1.258 56.283 55.300 -0.458 0.000 1.090 89 M CB -0.037 32.473 32.600 -0.151 0.000 1.392 89 M HN -0.102 nan 8.290 nan 0.000 0.422 90 K N -1.043 119.084 120.400 -0.454 0.000 2.362 90 K HA -0.123 4.197 4.320 0.000 0.000 0.200 90 K C 0.854 177.100 176.600 -0.590 0.000 1.046 90 K CA 0.904 56.897 56.287 -0.490 0.000 0.952 90 K CB -0.104 32.049 32.500 -0.578 0.000 0.753 90 K HN 0.526 nan 8.250 nan 0.000 0.466 91 H N -2.096 116.749 119.070 -0.376 0.000 2.652 91 H HA 0.101 4.657 4.556 0.000 0.000 0.274 91 H C -0.322 174.917 175.328 -0.148 0.000 1.021 91 H CA -0.400 55.491 56.048 -0.262 0.000 1.187 91 H CB 0.390 29.979 29.762 -0.289 0.000 1.505 91 H HN 0.045 nan 8.280 nan 0.000 0.530 92 W N 2.207 123.406 121.300 -0.168 0.000 2.469 92 W HA 0.259 4.919 4.660 0.000 0.000 0.320 92 W C -1.712 174.587 176.519 -0.366 0.000 1.086 92 W CA -2.952 54.114 57.345 -0.465 0.000 1.211 92 W CB 0.747 29.449 29.460 -1.262 0.000 1.298 92 W HN 0.013 nan 8.180 nan 0.000 0.525 93 P HA -0.010 nan 4.420 nan 0.000 0.245 93 P C -0.069 177.359 177.300 0.213 0.000 1.206 93 P CA 0.494 63.672 63.100 0.130 0.000 0.781 93 P CB 0.027 31.809 31.700 0.137 0.000 0.994 94 F N -0.614 119.447 119.950 0.184 0.000 2.399 94 F HA 0.582 5.109 4.527 0.000 0.000 0.328 94 F C 0.582 176.470 175.800 0.146 0.000 1.084 94 F CA -1.890 56.192 58.000 0.137 0.000 1.053 94 F CB 0.562 39.556 39.000 -0.011 0.000 1.209 94 F HN -0.425 nan 8.300 nan 0.000 0.502 95 R N 1.490 122.181 120.500 0.319 0.000 2.390 95 R HA 0.590 4.931 4.340 0.000 0.000 0.291 95 R C -1.219 175.252 176.300 0.286 0.000 1.070 95 R CA -0.693 55.538 56.100 0.218 0.000 1.014 95 R CB 1.474 31.859 30.300 0.141 0.000 1.007 95 R HN 0.598 nan 8.270 nan 0.000 0.466 96 V N 3.857 123.933 119.914 0.270 0.000 2.604 96 V HA 0.476 4.596 4.120 0.000 0.000 0.305 96 V C -0.129 176.157 176.094 0.319 0.000 1.043 96 V CA -0.753 61.739 62.300 0.321 0.000 0.888 96 V CB 1.867 33.948 31.823 0.429 0.000 0.995 96 V HN 0.632 nan 8.190 nan 0.000 0.429 97 V N 1.015 121.026 119.914 0.163 0.000 3.078 97 V HA 0.784 4.904 4.120 0.000 0.000 0.311 97 V C -0.325 175.478 176.094 -0.485 0.000 1.138 97 V CA -0.633 61.579 62.300 -0.147 0.000 1.007 97 V CB 2.115 33.861 31.823 -0.127 0.000 1.045 97 V HN 0.718 nan 8.190 nan 0.000 0.432 98 S N 0.856 115.987 115.700 -0.949 0.000 2.525 98 S HA 0.571 5.041 4.470 0.000 0.000 0.278 98 S C -0.396 174.013 174.600 -0.319 0.000 1.234 98 S CA -0.162 57.559 58.200 -0.799 0.000 1.058 98 S CB 0.770 63.389 63.200 -0.968 0.000 0.983 98 S HN 1.035 nan 8.310 nan 0.000 0.495 99 E N 2.685 122.800 120.200 -0.142 0.000 2.518 99 E HA 0.495 4.845 4.350 0.000 0.000 0.240 99 E C 0.215 176.827 176.600 0.020 0.000 0.996 99 E CA 0.025 56.396 56.400 -0.048 0.000 0.768 99 E CB 0.283 29.983 29.700 0.000 0.000 1.329 99 E HN 0.867 nan 8.360 nan 0.000 0.408 100 G N 2.966 111.758 108.800 -0.012 0.000 2.366 100 G HA2 -0.149 3.811 3.960 0.000 0.000 0.299 100 G HA3 -0.149 3.811 3.960 0.000 0.000 0.299 100 G C 0.963 175.881 174.900 0.031 0.000 1.020 100 G CA 0.555 45.661 45.100 0.010 0.000 1.026 100 G HN 1.575 nan 8.290 nan 0.000 0.512 101 G N -1.434 107.384 108.800 0.031 0.000 2.199 101 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 101 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 101 G C 0.416 175.399 174.900 0.139 0.000 0.982 101 G CA 1.055 46.207 45.100 0.087 0.000 0.632 101 G HN 0.981 nan 8.290 nan 0.000 0.529 102 K N 1.770 122.246 120.400 0.128 0.000 2.185 102 K HA 0.455 4.775 4.320 0.000 0.000 0.269 102 K C -2.399 174.332 176.600 0.217 0.000 0.987 102 K CA -2.016 54.384 56.287 0.188 0.000 0.865 102 K CB 2.073 34.708 32.500 0.224 0.000 1.090 102 K HN 0.041 nan 8.250 nan 0.000 0.450 103 P HA 0.057 nan 4.420 nan 0.000 0.268 103 P C -1.180 176.237 177.300 0.196 0.000 1.205 103 P CA 0.055 63.353 63.100 0.330 0.000 0.771 103 P CB 0.702 32.616 31.700 0.357 0.000 0.858 104 K N 1.189 121.642 120.400 0.088 0.000 2.464 104 K HA 0.414 4.735 4.320 0.000 0.000 0.253 104 K C -0.394 176.215 176.600 0.016 0.000 0.933 104 K CA -1.166 55.091 56.287 -0.050 0.000 0.801 104 K CB 2.566 34.895 32.500 -0.285 0.000 1.271 104 K HN 0.288 nan 8.250 nan 0.000 0.430 105 V N -0.127 119.796 119.914 0.015 0.000 2.834 105 V HA 0.539 4.659 4.120 0.000 0.000 0.301 105 V C -0.228 175.872 176.094 0.010 0.000 1.066 105 V CA -0.579 61.754 62.300 0.055 0.000 1.052 105 V CB 1.248 33.030 31.823 -0.068 0.000 1.021 105 V HN 0.842 nan 8.190 nan 0.000 0.480 106 R N 2.820 123.347 120.500 0.045 0.000 2.513 106 R HA 0.804 5.144 4.340 0.000 0.000 0.301 106 R C -1.204 175.109 176.300 0.022 0.000 0.968 106 R CA -0.340 55.750 56.100 -0.018 0.000 0.872 106 R CB 2.060 32.348 30.300 -0.020 0.000 1.177 106 R HN 1.187 nan 8.270 nan 0.000 0.444 107 V N 0.126 120.017 119.914 -0.038 0.000 3.206 107 V HA 0.586 4.707 4.120 0.000 0.000 0.305 107 V C -1.067 175.022 176.094 -0.007 0.000 1.257 107 V CA -1.251 61.048 62.300 -0.000 0.000 1.057 107 V CB 1.589 33.367 31.823 -0.075 0.000 1.075 107 V HN 0.893 nan 8.190 nan 0.000 0.443 108 C N 3.013 122.355 119.300 0.070 0.000 2.307 108 C HA 0.804 5.264 4.460 0.000 0.000 0.340 108 C C -0.984 174.128 174.990 0.204 0.000 1.275 108 C CA -0.155 58.921 59.018 0.097 0.000 1.811 108 C CB -0.326 27.474 27.740 0.100 0.000 2.372 108 C HN 1.007 nan 8.230 nan 0.000 0.531 109 Y N 5.063 125.372 120.300 0.014 0.000 2.331 109 Y HA 0.561 5.111 4.550 0.000 0.000 0.326 109 Y C 0.427 176.369 175.900 0.070 0.000 1.020 109 Y CA 0.011 58.157 58.100 0.078 0.000 1.136 109 Y CB 0.733 39.219 38.460 0.043 0.000 1.157 109 Y HN 1.058 nan 8.280 nan 0.000 0.444 110 R N 2.535 122.982 120.500 -0.087 0.000 3.525 110 R HA -0.082 4.259 4.340 0.000 0.000 0.276 110 R C 1.509 177.767 176.300 -0.070 0.000 1.116 110 R CA 1.710 57.704 56.100 -0.176 0.000 0.745 110 R CB -2.891 27.170 30.300 -0.400 0.000 1.185 110 R HN 2.569 nan 8.270 nan 0.000 0.454 111 G N -4.184 104.619 108.800 0.005 0.000 2.196 111 G HA2 0.194 4.155 3.960 0.000 0.000 0.268 111 G HA3 0.194 4.155 3.960 0.000 0.000 0.268 111 G C 0.401 175.297 174.900 -0.006 0.000 0.975 111 G CA 1.643 46.748 45.100 0.008 0.000 0.648 111 G HN 2.541 nan 8.290 nan 0.000 0.538 112 E N 0.504 120.692 120.200 -0.019 0.000 2.204 112 E HA 0.565 4.915 4.350 0.000 0.000 0.276 112 E C -0.345 176.247 176.600 -0.013 0.000 0.974 112 E CA -0.180 56.203 56.400 -0.029 0.000 0.815 112 E CB 0.972 30.638 29.700 -0.056 0.000 1.119 112 E HN 0.321 nan 8.360 nan 0.000 0.393 113 D N 1.218 121.596 120.400 -0.037 0.000 2.393 113 D HA 0.436 5.076 4.640 0.000 0.000 0.232 113 D C -0.335 175.898 176.300 -0.113 0.000 1.192 113 D CA 0.219 54.186 54.000 -0.055 0.000 0.882 113 D CB 0.211 40.980 40.800 -0.052 0.000 1.038 113 D HN 0.593 nan 8.370 nan 0.000 0.499 114 K N 1.735 122.039 120.400 -0.160 0.000 2.281 114 K HA 0.618 4.938 4.320 0.000 0.000 0.242 114 K C -0.457 175.856 176.600 -0.478 0.000 0.971 114 K CA -0.788 55.297 56.287 -0.335 0.000 0.834 114 K CB 2.030 34.316 32.500 -0.356 0.000 1.181 114 K HN 0.365 nan 8.250 nan 0.000 0.435 115 T N 0.867 115.005 114.554 -0.693 0.000 2.893 115 T HA 0.833 5.184 4.350 0.000 0.000 0.291 115 T C -1.653 172.485 174.700 -0.937 0.000 1.028 115 T CA -0.372 61.355 62.100 -0.621 0.000 0.995 115 T CB 0.177 68.806 68.868 -0.399 0.000 1.051 115 T HN 0.395 nan 8.240 nan 0.000 0.470 116 F N 2.340 122.112 119.950 -0.296 0.000 2.581 116 F HA 0.514 5.041 4.527 0.000 0.000 0.311 116 F C -0.761 174.882 175.800 -0.262 0.000 1.113 116 F CA -1.117 56.734 58.000 -0.249 0.000 0.935 116 F CB 1.333 40.245 39.000 -0.146 0.000 1.232 116 F HN 0.481 nan 8.300 nan 0.000 0.445 117 Y N 2.651 123.035 120.300 0.141 0.000 2.379 117 Y HA 0.194 4.744 4.550 0.000 0.000 0.337 117 Y C -1.463 174.471 175.900 0.057 0.000 1.238 117 Y CA -1.566 56.579 58.100 0.076 0.000 1.405 117 Y CB 0.084 38.575 38.460 0.051 0.000 1.310 117 Y HN 0.376 nan 8.280 nan 0.000 0.569 118 P HA -0.243 nan 4.420 nan 0.000 0.216 118 P C 1.198 178.538 177.300 0.065 0.000 1.154 118 P CA 2.177 65.320 63.100 0.072 0.000 0.865 118 P CB 0.196 31.937 31.700 0.069 0.000 0.789 119 E N 0.461 120.720 120.200 0.100 0.000 2.160 119 E HA -0.225 4.125 4.350 0.000 0.000 0.195 119 E C 1.664 178.307 176.600 0.072 0.000 0.991 119 E CA 1.345 57.785 56.400 0.067 0.000 0.810 119 E CB -0.986 28.739 29.700 0.042 0.000 0.742 119 E HN 0.416 nan 8.360 nan 0.000 0.466 120 E N 0.538 120.816 120.200 0.130 0.000 2.046 120 E HA -0.082 4.268 4.350 0.000 0.000 0.190 120 E C 2.271 178.875 176.600 0.006 0.000 0.982 120 E CA 0.689 57.161 56.400 0.120 0.000 0.800 120 E CB 0.003 29.861 29.700 0.265 0.000 0.756 120 E HN 0.192 nan 8.360 nan 0.000 0.449 121 I N 1.198 121.748 120.570 -0.033 0.000 2.142 121 I HA -0.225 3.945 4.170 0.000 0.000 0.240 121 I C 2.303 178.349 176.117 -0.118 0.000 1.078 121 I CA 1.282 62.495 61.300 -0.144 0.000 1.343 121 I CB -1.158 36.733 38.000 -0.181 0.000 1.046 121 I HN -0.008 nan 8.210 nan 0.000 0.405 122 S N 1.039 116.699 115.700 -0.067 0.000 2.419 122 S HA -0.141 4.329 4.470 0.000 0.000 0.233 122 S C 2.122 176.700 174.600 -0.037 0.000 1.016 122 S CA 1.511 59.683 58.200 -0.047 0.000 0.974 122 S CB -0.306 62.889 63.200 -0.009 0.000 0.786 122 S HN 0.663 nan 8.310 nan 0.000 0.492 123 S N 1.555 117.239 115.700 -0.027 0.000 2.402 123 S HA -0.017 4.453 4.470 0.000 0.000 0.229 123 S C 1.798 176.373 174.600 -0.041 0.000 1.021 123 S CA 0.836 59.024 58.200 -0.019 0.000 0.974 123 S CB -0.473 62.730 63.200 0.005 0.000 0.800 123 S HN 0.437 nan 8.310 nan 0.000 0.484 124 M N 1.095 120.649 119.600 -0.077 0.000 2.175 124 M HA -0.014 4.466 4.480 0.000 0.000 0.264 124 M C 2.222 178.463 176.300 -0.098 0.000 1.063 124 M CA 1.214 56.450 55.300 -0.108 0.000 1.119 124 M CB -0.603 31.883 32.600 -0.189 0.000 1.377 124 M HN 0.223 nan 8.290 nan 0.000 0.415 125 V N 0.722 120.581 119.914 -0.093 0.000 2.343 125 V HA -0.243 3.877 4.120 0.000 0.000 0.247 125 V C 2.262 178.329 176.094 -0.044 0.000 1.051 125 V CA 1.622 63.880 62.300 -0.069 0.000 1.036 125 V CB -0.737 31.050 31.823 -0.060 0.000 0.654 125 V HN 0.460 nan 8.190 nan 0.000 0.451 126 L N -0.252 120.951 121.223 -0.035 0.000 2.093 126 L HA -0.121 4.219 4.340 0.000 0.000 0.208 126 L C 2.655 179.512 176.870 -0.021 0.000 1.085 126 L CA 1.414 56.241 54.840 -0.021 0.000 0.755 126 L CB -0.629 41.422 42.059 -0.014 0.000 0.904 126 L HN 0.281 nan 8.230 nan 0.000 0.435 127 S N -0.106 115.578 115.700 -0.027 0.000 2.370 127 S HA -0.262 4.208 4.470 0.000 0.000 0.226 127 S C 1.965 176.551 174.600 -0.023 0.000 1.033 127 S CA 1.700 59.886 58.200 -0.023 0.000 1.011 127 S CB -0.202 62.982 63.200 -0.025 0.000 0.852 127 S HN 0.340 nan 8.310 nan 0.000 0.457 128 K N 0.578 120.958 120.400 -0.033 0.000 2.057 128 K HA -0.093 4.227 4.320 0.000 0.000 0.207 128 K C 2.057 178.647 176.600 -0.018 0.000 1.049 128 K CA 1.341 57.611 56.287 -0.030 0.000 0.931 128 K CB -0.145 32.330 32.500 -0.042 0.000 0.714 128 K HN 0.172 nan 8.250 nan 0.000 0.440 129 M N 1.366 120.956 119.600 -0.017 0.000 2.132 129 M HA -0.129 4.351 4.480 0.000 0.000 0.263 129 M C 2.137 178.435 176.300 -0.003 0.000 1.065 129 M CA 1.581 56.876 55.300 -0.010 0.000 1.122 129 M CB -0.963 31.631 32.600 -0.009 0.000 1.365 129 M HN 0.198 nan 8.290 nan 0.000 0.411 130 K N 0.765 121.163 120.400 -0.004 0.000 2.009 130 K HA -0.193 4.127 4.320 0.000 0.000 0.210 130 K C 1.770 178.375 176.600 0.009 0.000 1.049 130 K CA 1.707 57.995 56.287 0.002 0.000 0.929 130 K CB -0.051 32.446 32.500 -0.005 0.000 0.714 130 K HN 0.391 nan 8.250 nan 0.000 0.440 131 E N -0.342 119.860 120.200 0.004 0.000 2.150 131 E HA -0.123 4.228 4.350 0.000 0.000 0.193 131 E C 1.900 178.512 176.600 0.020 0.000 0.985 131 E CA 1.534 57.939 56.400 0.009 0.000 0.814 131 E CB 0.009 29.710 29.700 0.001 0.000 0.752 131 E HN 0.412 nan 8.360 nan 0.000 0.466 132 T N 0.967 115.530 114.554 0.016 0.000 2.708 132 T HA -0.171 4.179 4.350 0.000 0.000 0.266 132 T C 2.032 176.763 174.700 0.052 0.000 1.037 132 T CA 1.280 63.394 62.100 0.023 0.000 1.146 132 T CB -0.208 68.661 68.868 0.002 0.000 0.865 132 T HN 0.248 nan 8.240 nan 0.000 0.435 133 A N 1.600 124.447 122.820 0.045 0.000 1.902 133 A HA -0.129 4.191 4.320 0.000 0.000 0.217 133 A C 2.204 179.855 177.584 0.111 0.000 1.181 133 A CA 1.603 53.689 52.037 0.082 0.000 0.623 133 A CB -0.548 18.484 19.000 0.054 0.000 0.818 133 A HN 0.575 nan 8.150 nan 0.000 0.443 134 E N -0.226 120.013 120.200 0.066 0.000 2.110 134 E HA -0.113 4.237 4.350 0.000 0.000 0.193 134 E C 2.269 178.898 176.600 0.048 0.000 0.988 134 E CA 0.952 57.380 56.400 0.048 0.000 0.804 134 E CB -0.284 29.431 29.700 0.026 0.000 0.745 134 E HN 0.626 nan 8.360 nan 0.000 0.458 135 A N 0.606 123.462 122.820 0.060 0.000 1.930 135 A HA -0.200 4.120 4.320 0.000 0.000 0.217 135 A C 2.002 179.631 177.584 0.074 0.000 1.175 135 A CA 1.242 53.311 52.037 0.054 0.000 0.627 135 A CB -0.591 18.442 19.000 0.054 0.000 0.815 135 A HN 0.404 nan 8.150 nan 0.000 0.443 136 Y N 0.158 120.452 120.300 -0.011 0.000 2.220 136 Y HA 0.013 4.563 4.550 0.000 0.000 0.291 136 Y C 1.818 177.709 175.900 -0.015 0.000 1.129 136 Y CA 1.633 59.725 58.100 -0.014 0.000 1.161 136 Y CB -0.135 38.315 38.460 -0.016 0.000 0.997 136 Y HN 0.181 nan 8.280 nan 0.000 0.522 137 L N -0.741 120.456 121.223 -0.043 0.000 2.270 137 L HA 0.150 4.490 4.340 0.000 0.000 0.210 137 L C 1.731 178.535 176.870 -0.110 0.000 1.104 137 L CA 0.821 55.591 54.840 -0.116 0.000 0.804 137 L CB -0.663 41.410 42.059 0.024 0.000 0.937 137 L HN 0.447 nan 8.230 nan 0.000 0.450 138 G N 0.871 109.633 108.800 -0.063 0.000 2.176 138 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 138 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 138 G C 0.012 174.895 174.900 -0.028 0.000 1.024 138 G CA 0.536 45.607 45.100 -0.049 0.000 0.755 138 G HN 0.533 nan 8.290 nan 0.000 0.507 139 Q N -2.019 117.775 119.800 -0.011 0.000 2.575 139 Q HA 0.626 4.966 4.340 0.000 0.000 0.290 139 Q C -3.308 172.698 176.000 0.011 0.000 0.963 139 Q CA -2.121 53.682 55.803 -0.001 0.000 0.783 139 Q CB 1.143 29.880 28.738 -0.001 0.000 1.467 139 Q HN 0.073 nan 8.270 nan 0.000 0.402 140 P HA 0.073 nan 4.420 nan 0.000 0.265 140 P C -0.958 176.354 177.300 0.020 0.000 1.187 140 P CA -0.113 62.993 63.100 0.010 0.000 0.766 140 P CB 0.538 32.242 31.700 0.006 0.000 0.820 141 V N 3.864 123.786 119.914 0.014 0.000 2.407 141 V HA 0.156 4.277 4.120 0.000 0.000 0.291 141 V C 0.816 176.899 176.094 -0.019 0.000 1.018 141 V CA -0.127 62.186 62.300 0.022 0.000 0.842 141 V CB 1.618 33.459 31.823 0.030 0.000 0.996 141 V HN 0.381 nan 8.190 nan 0.000 0.426 142 K N 1.783 122.150 120.400 -0.055 0.000 2.391 142 K HA 0.313 4.633 4.320 0.000 0.000 0.197 142 K C 0.354 176.747 176.600 -0.345 0.000 1.087 142 K CA 0.097 56.248 56.287 -0.225 0.000 1.012 142 K CB 0.360 32.650 32.500 -0.350 0.000 0.925 142 K HN 0.773 nan 8.250 nan 0.000 0.547 143 H N -0.237 118.838 119.070 0.007 0.000 2.495 143 H HA 0.756 5.313 4.556 0.000 0.000 0.348 143 H C -0.783 174.547 175.328 0.003 0.000 1.113 143 H CA -0.441 55.610 56.048 0.005 0.000 1.195 143 H CB 1.895 31.660 29.762 0.005 0.000 1.521 143 H HN 0.300 nan 8.280 nan 0.000 0.509 144 A N 2.794 125.681 122.820 0.111 0.000 2.520 144 A HA 0.490 4.810 4.320 0.000 0.000 0.298 144 A C -0.953 176.656 177.584 0.041 0.000 1.051 144 A CA -0.612 51.460 52.037 0.058 0.000 0.690 144 A CB 1.432 20.449 19.000 0.027 0.000 1.281 144 A HN 0.388 nan 8.150 nan 0.000 0.402 145 V N 2.757 122.683 119.914 0.021 0.000 2.439 145 V HA 0.458 4.578 4.120 0.000 0.000 0.282 145 V C -0.133 175.958 176.094 -0.006 0.000 1.039 145 V CA -0.025 62.276 62.300 0.002 0.000 0.913 145 V CB 1.070 32.885 31.823 -0.014 0.000 0.983 145 V HN 0.679 nan 8.190 nan 0.000 0.460 146 I N 3.722 124.285 120.570 -0.011 0.000 2.646 146 I HA 0.529 4.699 4.170 0.000 0.000 0.299 146 I C 0.271 176.366 176.117 -0.038 0.000 1.036 146 I CA -0.421 60.869 61.300 -0.018 0.000 1.074 146 I CB 2.574 40.571 38.000 -0.006 0.000 1.258 146 I HN 0.702 nan 8.210 nan 0.000 0.430 147 T N 2.537 117.056 114.554 -0.057 0.000 2.925 147 T HA 0.812 5.162 4.350 0.000 0.000 0.285 147 T C -0.373 174.235 174.700 -0.154 0.000 1.021 147 T CA -0.686 61.354 62.100 -0.099 0.000 1.042 147 T CB 1.902 70.712 68.868 -0.097 0.000 1.037 147 T HN 0.514 nan 8.240 nan 0.000 0.481 148 V N -2.176 117.596 119.914 -0.236 0.000 3.159 148 V HA 0.813 4.934 4.120 0.000 0.000 0.308 148 V C -3.246 172.505 176.094 -0.571 0.000 1.190 148 V CA -3.248 58.768 62.300 -0.474 0.000 1.037 148 V CB 1.533 33.137 31.823 -0.366 0.000 1.060 148 V HN 0.716 nan 8.190 nan 0.000 0.437 149 P HA 0.315 nan 4.420 nan 0.000 0.269 149 P C 0.639 177.551 177.300 -0.647 0.000 1.215 149 P CA 0.462 63.063 63.100 -0.831 0.000 0.780 149 P CB 0.995 31.897 31.700 -1.330 0.000 0.898 150 A N 2.514 125.104 122.820 -0.383 0.000 2.015 150 A HA -0.191 4.129 4.320 0.000 0.000 0.219 150 A C 1.526 179.071 177.584 -0.065 0.000 1.163 150 A CA 1.474 53.417 52.037 -0.157 0.000 0.646 150 A CB -1.576 17.398 19.000 -0.044 0.000 0.806 150 A HN 0.739 nan 8.150 nan 0.000 0.448 151 Y N -3.999 116.332 120.300 0.053 0.000 2.511 151 Y HA 0.474 5.025 4.550 0.000 0.000 0.279 151 Y C 0.253 176.283 175.900 0.217 0.000 1.157 151 Y CA -1.835 56.327 58.100 0.104 0.000 1.300 151 Y CB -0.703 37.804 38.460 0.078 0.000 1.052 151 Y HN 0.050 nan 8.280 nan 0.000 0.529 152 F N 4.301 124.095 119.950 -0.260 0.000 2.607 152 F HA 0.061 4.588 4.527 0.000 0.000 0.374 152 F C 0.755 176.548 175.800 -0.012 0.000 1.104 152 F CA -0.909 57.025 58.000 -0.111 0.000 1.296 152 F CB -0.034 38.863 39.000 -0.171 0.000 1.085 152 F HN 0.344 nan 8.300 nan 0.000 0.584 153 N N 1.505 120.244 118.700 0.064 0.000 2.405 153 N HA 0.103 4.843 4.740 0.000 0.000 0.269 153 N C 0.550 176.063 175.510 0.004 0.000 1.249 153 N CA -0.392 52.678 53.050 0.033 0.000 0.974 153 N CB 0.254 38.747 38.487 0.010 0.000 1.204 153 N HN 0.392 nan 8.380 nan 0.000 0.565 154 D N -0.721 119.682 120.400 0.006 0.000 2.104 154 D HA -0.194 4.446 4.640 0.000 0.000 0.194 154 D C 1.552 177.839 176.300 -0.022 0.000 0.994 154 D CA 1.461 55.462 54.000 0.002 0.000 0.830 154 D CB -0.485 40.317 40.800 0.004 0.000 0.959 154 D HN 0.586 nan 8.370 nan 0.000 0.452 155 S N 0.014 115.688 115.700 -0.043 0.000 2.382 155 S HA -0.185 4.285 4.470 0.000 0.000 0.228 155 S C 1.846 176.380 174.600 -0.111 0.000 1.027 155 S CA 1.239 59.401 58.200 -0.062 0.000 0.991 155 S CB -0.004 63.163 63.200 -0.056 0.000 0.823 155 S HN 0.251 nan 8.310 nan 0.000 0.469 156 Q N -0.114 119.566 119.800 -0.200 0.000 2.137 156 Q HA 0.064 4.405 4.340 0.000 0.000 0.198 156 Q C 2.515 178.434 176.000 -0.136 0.000 0.960 156 Q CA 0.933 56.495 55.803 -0.401 0.000 0.847 156 Q CB -0.076 28.007 28.738 -1.092 0.000 0.915 156 Q HN 0.496 nan 8.270 nan 0.000 0.448 157 R N 0.303 120.809 120.500 0.010 0.000 2.073 157 R HA -0.181 4.159 4.340 0.000 0.000 0.234 157 R C 2.314 178.643 176.300 0.050 0.000 1.134 157 R CA 1.453 57.616 56.100 0.106 0.000 0.952 157 R CB -0.158 30.195 30.300 0.087 0.000 0.850 157 R HN 0.124 nan 8.270 nan 0.000 0.433 158 Q N 0.896 120.703 119.800 0.011 0.000 2.050 158 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 158 Q C 1.924 177.921 176.000 -0.004 0.000 0.980 158 Q CA 2.162 57.965 55.803 -0.000 0.000 0.840 158 Q CB -0.333 28.396 28.738 -0.014 0.000 0.898 158 Q HN 0.335 nan 8.270 nan 0.000 0.424 159 A N -0.877 121.932 122.820 -0.017 0.000 2.019 159 A HA -0.153 4.167 4.320 0.000 0.000 0.219 159 A C 2.216 179.811 177.584 0.018 0.000 1.164 159 A CA 1.886 53.914 52.037 -0.014 0.000 0.644 159 A CB -0.805 18.175 19.000 -0.032 0.000 0.805 159 A HN 0.504 nan 8.150 nan 0.000 0.449 160 T N -0.756 113.828 114.554 0.049 0.000 2.851 160 T HA -0.092 4.258 4.350 0.000 0.000 0.262 160 T C 2.073 176.798 174.700 0.042 0.000 1.043 160 T CA 1.466 63.610 62.100 0.074 0.000 1.140 160 T CB -0.147 68.805 68.868 0.140 0.000 0.872 160 T HN 0.467 nan 8.240 nan 0.000 0.446 161 K N 1.486 121.906 120.400 0.033 0.000 2.044 161 K HA -0.173 4.148 4.320 0.000 0.000 0.210 161 K C 1.974 178.580 176.600 0.010 0.000 1.049 161 K CA 1.786 58.084 56.287 0.019 0.000 0.927 161 K CB -0.979 31.531 32.500 0.015 0.000 0.713 161 K HN 0.464 nan 8.250 nan 0.000 0.443 162 D N -0.231 120.172 120.400 0.005 0.000 2.117 162 D HA -0.058 4.582 4.640 0.000 0.000 0.197 162 D C 1.967 178.270 176.300 0.006 0.000 0.987 162 D CA 1.582 55.581 54.000 -0.002 0.000 0.829 162 D CB -0.610 40.180 40.800 -0.016 0.000 0.961 162 D HN 0.459 nan 8.370 nan 0.000 0.460 163 A N 0.871 123.698 122.820 0.013 0.000 1.908 163 A HA -0.069 4.251 4.320 0.000 0.000 0.218 163 A C 2.413 180.002 177.584 0.008 0.000 1.181 163 A CA 2.216 54.262 52.037 0.015 0.000 0.627 163 A CB -1.141 17.872 19.000 0.020 0.000 0.818 163 A HN 0.317 nan 8.150 nan 0.000 0.445 164 G N -0.802 108.002 108.800 0.007 0.000 2.408 164 G HA2 0.050 4.010 3.960 0.000 0.000 0.217 164 G HA3 0.050 4.010 3.960 0.000 0.000 0.217 164 G C 1.690 176.587 174.900 -0.004 0.000 1.150 164 G CA 1.361 46.462 45.100 0.001 0.000 0.776 164 G HN 0.790 nan 8.290 nan 0.000 0.542 165 A N 0.844 123.663 122.820 -0.002 0.000 1.898 165 A HA 0.097 4.418 4.320 0.000 0.000 0.216 165 A C 2.356 179.938 177.584 -0.003 0.000 1.181 165 A CA 1.126 53.159 52.037 -0.006 0.000 0.620 165 A CB -0.337 18.660 19.000 -0.004 0.000 0.819 165 A HN 0.353 nan 8.150 nan 0.000 0.442 166 I N -0.092 120.481 120.570 0.005 0.000 2.335 166 I HA -0.271 3.899 4.170 0.000 0.000 0.251 166 I C 2.592 178.714 176.117 0.008 0.000 1.129 166 I CA 1.146 62.454 61.300 0.013 0.000 1.402 166 I CB -0.140 37.876 38.000 0.027 0.000 1.069 166 I HN 0.338 nan 8.210 nan 0.000 0.424 167 A N 0.131 122.951 122.820 0.000 0.000 2.238 167 A HA 0.338 4.658 4.320 0.000 0.000 0.208 167 A C 1.753 179.330 177.584 -0.012 0.000 1.177 167 A CA 0.747 52.781 52.037 -0.006 0.000 0.804 167 A CB -0.518 18.476 19.000 -0.010 0.000 0.823 167 A HN 0.580 nan 8.150 nan 0.000 0.482 168 G N -1.438 107.352 108.800 -0.016 0.000 2.131 168 G HA2 -0.167 3.793 3.960 0.000 0.000 0.223 168 G HA3 -0.167 3.793 3.960 0.000 0.000 0.223 168 G C -0.114 174.756 174.900 -0.051 0.000 0.990 168 G CA 0.155 45.238 45.100 -0.029 0.000 0.671 168 G HN 0.407 nan 8.290 nan 0.000 0.521 169 L N 0.179 121.375 121.223 -0.046 0.000 2.325 169 L HA 0.528 4.868 4.340 0.000 0.000 0.278 169 L C 0.368 177.196 176.870 -0.070 0.000 1.023 169 L CA -1.215 53.586 54.840 -0.065 0.000 0.811 169 L CB 1.612 43.651 42.059 -0.033 0.000 1.249 169 L HN 0.152 nan 8.230 nan 0.000 0.431 170 N N 1.556 120.184 118.700 -0.120 0.000 2.406 170 N HA 0.197 4.937 4.740 0.000 0.000 0.251 170 N C -0.964 174.561 175.510 0.025 0.000 1.069 170 N CA -0.346 52.670 53.050 -0.058 0.000 0.947 170 N CB 1.036 39.455 38.487 -0.113 0.000 1.111 170 N HN 0.270 nan 8.380 nan 0.000 0.497 171 V N 6.259 126.189 119.914 0.028 0.000 2.387 171 V HA 0.054 4.175 4.120 0.000 0.000 0.260 171 V C 1.688 177.812 176.094 0.050 0.000 1.054 171 V CA -0.219 62.102 62.300 0.035 0.000 0.967 171 V CB 0.238 32.072 31.823 0.019 0.000 1.036 171 V HN 0.737 nan 8.190 nan 0.000 0.481 172 L N 3.721 124.983 121.223 0.065 0.000 2.083 172 L HA 0.046 4.386 4.340 0.000 0.000 0.209 172 L C 1.284 178.168 176.870 0.023 0.000 1.083 172 L CA 1.407 56.277 54.840 0.051 0.000 0.752 172 L CB -0.144 41.937 42.059 0.037 0.000 0.899 172 L HN 0.629 nan 8.230 nan 0.000 0.433 173 R N -0.659 119.849 120.500 0.014 0.000 2.725 173 R HA 0.274 4.614 4.340 0.000 0.000 0.254 173 R C -1.793 174.504 176.300 -0.005 0.000 1.076 173 R CA -0.645 55.456 56.100 0.002 0.000 0.940 173 R CB 1.338 31.634 30.300 -0.007 0.000 1.260 173 R HN -0.205 nan 8.270 nan 0.000 0.466 174 I N 6.327 126.894 120.570 -0.005 0.000 2.304 174 I HA 0.341 4.511 4.170 0.000 0.000 0.291 174 I C 0.581 176.678 176.117 -0.033 0.000 1.018 174 I CA -0.409 60.884 61.300 -0.013 0.000 1.260 174 I CB 0.740 38.745 38.000 0.007 0.000 1.390 174 I HN 0.526 nan 8.210 nan 0.000 0.475 175 I N 4.083 124.617 120.570 -0.059 0.000 2.797 175 I HA 0.578 4.748 4.170 0.000 0.000 0.307 175 I C -0.053 175.992 176.117 -0.121 0.000 1.033 175 I CA -0.933 60.312 61.300 -0.091 0.000 1.071 175 I CB 1.862 39.792 38.000 -0.116 0.000 1.255 175 I HN 0.266 nan 8.210 nan 0.000 0.445 176 N N 3.371 121.987 118.700 -0.140 0.000 2.492 176 N HA 0.045 4.785 4.740 0.000 0.000 0.262 176 N C 0.587 175.999 175.510 -0.164 0.000 1.202 176 N CA 0.101 53.057 53.050 -0.157 0.000 0.926 176 N CB 1.107 39.514 38.487 -0.133 0.000 1.078 176 N HN 0.704 nan 8.380 nan 0.000 0.454 177 E N 2.523 122.621 120.200 -0.169 0.000 2.049 177 E HA -0.185 4.166 4.350 0.000 0.000 0.198 177 E C -0.776 175.768 176.600 -0.094 0.000 1.007 177 E CA 1.335 57.657 56.400 -0.130 0.000 0.809 177 E CB -0.624 28.991 29.700 -0.143 0.000 0.749 177 E HN 0.584 nan 8.360 nan 0.000 0.450 178 P HA -0.165 nan 4.420 nan 0.000 0.216 178 P C 1.242 178.500 177.300 -0.070 0.000 1.150 178 P CA 1.541 64.616 63.100 -0.041 0.000 0.837 178 P CB -0.100 31.589 31.700 -0.019 0.000 0.786 179 T N 0.076 114.524 114.554 -0.177 0.000 2.746 179 T HA -0.073 4.278 4.350 0.000 0.000 0.267 179 T C 2.062 176.538 174.700 -0.372 0.000 1.039 179 T CA 1.690 63.523 62.100 -0.445 0.000 1.142 179 T CB -0.828 67.658 68.868 -0.636 0.000 0.866 179 T HN 0.088 nan 8.240 nan 0.000 0.444 180 A N 1.593 124.284 122.820 -0.216 0.000 1.883 180 A HA 0.058 4.378 4.320 0.000 0.000 0.217 180 A C 2.659 180.229 177.584 -0.023 0.000 1.186 180 A CA 2.009 53.978 52.037 -0.115 0.000 0.624 180 A CB -1.200 17.756 19.000 -0.074 0.000 0.822 180 A HN 0.513 nan 8.150 nan 0.000 0.444 181 A N -0.262 122.561 122.820 0.006 0.000 1.908 181 A HA 0.116 4.436 4.320 0.000 0.000 0.218 181 A C 2.510 180.196 177.584 0.170 0.000 1.181 181 A CA 2.295 54.387 52.037 0.092 0.000 0.627 181 A CB -1.013 18.043 19.000 0.092 0.000 0.818 181 A HN 1.102 nan 8.150 nan 0.000 0.445 182 A N -0.184 122.718 122.820 0.136 0.000 1.898 182 A HA -0.036 4.284 4.320 0.000 0.000 0.216 182 A C 2.097 179.834 177.584 0.255 0.000 1.181 182 A CA 1.417 53.594 52.037 0.234 0.000 0.620 182 A CB -0.598 18.614 19.000 0.354 0.000 0.819 182 A HN 0.488 nan 8.150 nan 0.000 0.442 183 I N -0.032 120.640 120.570 0.169 0.000 2.264 183 I HA -0.308 3.862 4.170 0.000 0.000 0.248 183 I C 2.926 179.131 176.117 0.147 0.000 1.111 183 I CA 0.996 62.395 61.300 0.166 0.000 1.382 183 I CB -0.296 37.736 38.000 0.053 0.000 1.060 183 I HN 0.363 nan 8.210 nan 0.000 0.418 184 A N 0.071 122.963 122.820 0.120 0.000 1.940 184 A HA -0.234 4.086 4.320 0.000 0.000 0.219 184 A C 1.931 179.416 177.584 -0.165 0.000 1.176 184 A CA 1.634 53.694 52.037 0.038 0.000 0.631 184 A CB -0.891 18.026 19.000 -0.139 0.000 0.814 184 A HN 0.482 nan 8.150 nan 0.000 0.446 185 Y N -0.671 119.626 120.300 -0.004 0.000 2.490 185 Y HA 0.334 4.884 4.550 0.000 0.000 0.281 185 Y C 1.762 177.681 175.900 0.032 0.000 1.174 185 Y CA 0.230 58.320 58.100 -0.016 0.000 1.295 185 Y CB -0.107 38.339 38.460 -0.024 0.000 1.062 185 Y HN 0.458 nan 8.280 nan 0.000 0.522 186 G N 0.397 109.299 108.800 0.170 0.000 2.176 186 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 186 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 186 G C 0.876 175.846 174.900 0.117 0.000 1.024 186 G CA 0.562 45.741 45.100 0.131 0.000 0.755 186 G HN 0.472 nan 8.290 nan 0.000 0.507 187 L N 0.335 121.649 121.223 0.151 0.000 2.291 187 L HA 0.055 4.395 4.340 0.000 0.000 0.214 187 L C 2.404 179.285 176.870 0.019 0.000 1.120 187 L CA 1.325 56.220 54.840 0.093 0.000 0.799 187 L CB -0.274 41.858 42.059 0.121 0.000 0.925 187 L HN 0.443 nan 8.230 nan 0.000 0.446 188 D N -0.024 120.402 120.400 0.044 0.000 2.363 188 D HA -0.138 4.502 4.640 0.000 0.000 0.226 188 D C 1.213 177.485 176.300 -0.047 0.000 1.020 188 D CA 0.444 54.398 54.000 -0.076 0.000 0.892 188 D CB -0.070 40.715 40.800 -0.024 0.000 0.900 188 D HN 0.274 nan 8.370 nan 0.000 0.531 189 R N 0.105 120.599 120.500 -0.009 0.000 2.700 189 R HA 0.314 4.655 4.340 0.000 0.000 0.399 189 R C 0.679 176.969 176.300 -0.016 0.000 1.115 189 R CA -0.345 55.750 56.100 -0.008 0.000 1.058 189 R CB 0.720 31.031 30.300 0.018 0.000 1.389 189 R HN -0.071 nan 8.270 nan 0.000 0.582 190 R N 0.419 120.894 120.500 -0.041 0.000 2.432 190 R HA 0.272 4.613 4.340 0.000 0.000 0.260 190 R C 0.488 176.749 176.300 -0.064 0.000 0.935 190 R CA 0.299 56.371 56.100 -0.047 0.000 1.080 190 R CB 1.561 31.823 30.300 -0.063 0.000 1.155 190 R HN 0.389 nan 8.270 nan 0.000 0.531 191 G N -0.635 108.126 108.800 -0.065 0.000 2.334 191 G HA2 0.006 3.966 3.960 0.000 0.000 0.315 191 G HA3 0.006 3.966 3.960 0.000 0.000 0.315 191 G C 0.050 174.909 174.900 -0.068 0.000 1.284 191 G CA -0.383 44.682 45.100 -0.059 0.000 0.985 191 G HN -0.002 nan 8.290 nan 0.000 0.504 192 A N -0.587 122.200 122.820 -0.056 0.000 1.970 192 A HA 0.560 4.880 4.320 0.000 0.000 0.216 192 A C 1.871 179.418 177.584 -0.061 0.000 1.170 192 A CA 2.265 54.271 52.037 -0.052 0.000 0.645 192 A CB -0.785 18.194 19.000 -0.036 0.000 0.816 192 A HN 2.269 nan 8.150 nan 0.000 0.447 193 G N -0.273 108.485 108.800 -0.069 0.000 2.636 193 G HA2 0.359 4.319 3.960 0.000 0.000 0.246 193 G HA3 0.359 4.319 3.960 0.000 0.000 0.246 193 G C -0.158 174.683 174.900 -0.098 0.000 1.216 193 G CA -0.194 44.865 45.100 -0.069 0.000 0.854 193 G HN 0.520 nan 8.290 nan 0.000 0.572 194 E N -0.502 119.659 120.200 -0.065 0.000 2.384 194 E HA 0.236 4.586 4.350 0.000 0.000 0.266 194 E C 0.084 176.618 176.600 -0.110 0.000 1.012 194 E CA -0.352 56.011 56.400 -0.063 0.000 0.901 194 E CB 0.490 30.187 29.700 -0.005 0.000 0.967 194 E HN 0.313 nan 8.360 nan 0.000 0.435 195 R N 3.527 123.946 120.500 -0.134 0.000 2.295 195 R HA 0.287 4.628 4.340 0.000 0.000 0.324 195 R C -1.248 175.088 176.300 0.060 0.000 0.968 195 R CA -0.561 55.432 56.100 -0.178 0.000 0.837 195 R CB 0.703 30.885 30.300 -0.198 0.000 1.133 195 R HN 0.482 nan 8.270 nan 0.000 0.450 196 N N 3.253 122.165 118.700 0.353 0.000 2.419 196 N HA 0.338 5.078 4.740 0.000 0.000 0.277 196 N C -1.231 174.389 175.510 0.184 0.000 1.006 196 N CA -0.372 52.816 53.050 0.231 0.000 0.923 196 N CB 2.109 40.704 38.487 0.180 0.000 1.140 196 N HN 0.182 nan 8.380 nan 0.000 0.488 197 V N 2.398 122.384 119.914 0.120 0.000 2.656 197 V HA 0.446 4.566 4.120 0.000 0.000 0.307 197 V C -0.209 175.935 176.094 0.084 0.000 1.051 197 V CA -0.900 61.452 62.300 0.087 0.000 0.893 197 V CB 2.415 34.298 31.823 0.100 0.000 0.999 197 V HN 0.488 nan 8.190 nan 0.000 0.426 198 L N 5.446 126.699 121.223 0.051 0.000 2.305 198 L HA 0.627 4.967 4.340 0.000 0.000 0.284 198 L C -0.987 175.928 176.870 0.075 0.000 1.013 198 L CA -0.399 54.496 54.840 0.091 0.000 0.819 198 L CB 1.070 43.226 42.059 0.161 0.000 1.227 198 L HN 0.454 nan 8.230 nan 0.000 0.417 199 I N 5.376 126.005 120.570 0.099 0.000 2.321 199 I HA 0.220 4.390 4.170 0.000 0.000 0.291 199 I C -0.600 175.615 176.117 0.164 0.000 0.998 199 I CA -0.191 61.171 61.300 0.104 0.000 1.227 199 I CB 0.938 38.977 38.000 0.064 0.000 1.368 199 I HN 0.511 nan 8.210 nan 0.000 0.466 200 F N 6.364 126.344 119.950 0.051 0.000 2.347 200 F HA 0.372 4.900 4.527 0.000 0.000 0.366 200 F C -0.232 175.660 175.800 0.154 0.000 1.107 200 F CA -0.432 57.644 58.000 0.126 0.000 1.058 200 F CB 0.646 39.732 39.000 0.143 0.000 1.236 200 F HN 0.385 nan 8.300 nan 0.000 0.456 201 D N 6.975 127.332 120.400 -0.073 0.000 2.446 201 D HA 0.200 4.841 4.640 0.000 0.000 0.251 201 D C -1.701 174.644 176.300 0.074 0.000 1.137 201 D CA -0.323 53.689 54.000 0.019 0.000 0.890 201 D CB 1.124 41.923 40.800 -0.001 0.000 1.071 201 D HN 0.481 nan 8.370 nan 0.000 0.528 202 L N 4.225 125.510 121.223 0.104 0.000 2.283 202 L HA 0.702 5.043 4.340 0.000 0.000 0.281 202 L C 0.422 177.371 176.870 0.133 0.000 1.033 202 L CA -0.195 54.727 54.840 0.137 0.000 0.848 202 L CB 1.136 43.218 42.059 0.038 0.000 1.226 202 L HN 0.358 nan 8.230 nan 0.000 0.429 203 G N 2.358 111.229 108.800 0.118 0.000 2.782 203 G HA2 0.427 4.388 3.960 0.000 0.000 0.201 203 G HA3 0.427 4.388 3.960 0.000 0.000 0.201 203 G C 0.646 175.598 174.900 0.086 0.000 1.374 203 G CA -0.051 45.108 45.100 0.098 0.000 1.039 203 G HN 0.669 nan 8.290 nan 0.000 0.576 204 G N -1.305 107.560 108.800 0.108 0.000 2.453 204 G HA2 0.319 4.279 3.960 0.000 0.000 0.215 204 G HA3 0.319 4.279 3.960 0.000 0.000 0.215 204 G C 1.173 176.116 174.900 0.071 0.000 1.147 204 G CA 1.475 46.648 45.100 0.122 0.000 0.802 204 G HN 1.052 nan 8.290 nan 0.000 0.535 205 G N -0.901 107.943 108.800 0.074 0.000 2.695 205 G HA2 0.357 4.317 3.960 0.000 0.000 0.205 205 G HA3 0.357 4.317 3.960 0.000 0.000 0.205 205 G C 0.457 175.367 174.900 0.016 0.000 1.068 205 G CA 0.975 46.105 45.100 0.050 0.000 0.842 205 G HN 0.692 nan 8.290 nan 0.000 0.628 206 T N -1.986 112.597 114.554 0.048 0.000 2.906 206 T HA 0.676 5.026 4.350 0.000 0.000 0.295 206 T C -1.687 173.097 174.700 0.139 0.000 1.061 206 T CA -0.908 61.229 62.100 0.062 0.000 1.000 206 T CB 2.673 71.584 68.868 0.071 0.000 1.103 206 T HN 0.133 nan 8.240 nan 0.000 0.486 207 F N 1.923 121.839 119.950 -0.057 0.000 2.460 207 F HA 0.598 5.125 4.527 0.000 0.000 0.341 207 F C -1.442 174.303 175.800 -0.092 0.000 1.130 207 F CA -1.554 56.386 58.000 -0.101 0.000 0.962 207 F CB 1.286 40.222 39.000 -0.105 0.000 1.171 207 F HN 0.629 nan 8.300 nan 0.000 0.436 208 D N 5.953 126.082 120.400 -0.452 0.000 2.629 208 D HA 0.409 5.049 4.640 0.000 0.000 0.250 208 D C -1.093 174.868 176.300 -0.565 0.000 1.126 208 D CA -0.195 53.536 54.000 -0.449 0.000 0.852 208 D CB 2.933 43.660 40.800 -0.121 0.000 1.335 208 D HN 0.231 nan 8.370 nan 0.000 0.518 209 V N 1.697 121.285 119.914 -0.544 0.000 2.417 209 V HA 0.451 4.571 4.120 0.000 0.000 0.291 209 V C -0.018 176.010 176.094 -0.110 0.000 1.024 209 V CA -0.368 61.760 62.300 -0.286 0.000 0.861 209 V CB 1.749 33.429 31.823 -0.238 0.000 0.985 209 V HN 0.478 nan 8.190 nan 0.000 0.436 210 S N 3.289 118.977 115.700 -0.021 0.000 2.521 210 S HA 0.680 5.150 4.470 0.000 0.000 0.295 210 S C -0.615 174.022 174.600 0.062 0.000 1.098 210 S CA -0.595 57.617 58.200 0.019 0.000 0.999 210 S CB 2.039 65.249 63.200 0.017 0.000 1.034 210 S HN 0.424 nan 8.310 nan 0.000 0.483 211 V N 4.304 124.261 119.914 0.071 0.000 2.398 211 V HA 0.524 4.644 4.120 0.000 0.000 0.286 211 V C -0.532 175.618 176.094 0.094 0.000 1.026 211 V CA -0.543 61.812 62.300 0.092 0.000 0.868 211 V CB 0.954 32.834 31.823 0.094 0.000 0.982 211 V HN 0.713 nan 8.190 nan 0.000 0.443 212 L N 3.284 124.574 121.223 0.111 0.000 2.362 212 L HA 0.642 4.983 4.340 0.000 0.000 0.271 212 L C 0.013 176.945 176.870 0.104 0.000 1.002 212 L CA -0.369 54.551 54.840 0.133 0.000 0.818 212 L CB 2.231 44.416 42.059 0.210 0.000 1.298 212 L HN 0.510 nan 8.230 nan 0.000 0.420 213 S N 2.612 118.359 115.700 0.078 0.000 2.451 213 S HA 0.652 5.122 4.470 0.000 0.000 0.301 213 S C -0.368 174.197 174.600 -0.059 0.000 1.116 213 S CA -0.468 57.748 58.200 0.026 0.000 1.093 213 S CB 1.113 64.330 63.200 0.027 0.000 1.017 213 S HN 0.344 nan 8.310 nan 0.000 0.482 214 I N 3.105 123.584 120.570 -0.151 0.000 2.354 214 I HA 0.372 4.542 4.170 0.000 0.000 0.286 214 I C -0.775 175.204 176.117 -0.229 0.000 1.007 214 I CA -0.520 60.568 61.300 -0.353 0.000 1.167 214 I CB 1.204 38.894 38.000 -0.517 0.000 1.320 214 I HN 0.391 nan 8.210 nan 0.000 0.458 215 D N 7.203 127.486 120.400 -0.195 0.000 2.453 215 D HA 0.357 4.997 4.640 0.000 0.000 0.238 215 D C 0.437 176.667 176.300 -0.118 0.000 1.088 215 D CA -0.113 53.814 54.000 -0.122 0.000 0.854 215 D CB 2.107 42.866 40.800 -0.069 0.000 1.076 215 D HN 0.769 nan 8.370 nan 0.000 0.533 216 A N 2.437 125.191 122.820 -0.109 0.000 2.610 216 A HA -0.058 4.262 4.320 0.000 0.000 0.299 216 A C 1.532 179.060 177.584 -0.093 0.000 1.487 216 A CA 1.291 53.277 52.037 -0.084 0.000 0.743 216 A CB -1.934 17.034 19.000 -0.052 0.000 1.070 216 A HN 1.298 nan 8.150 nan 0.000 0.439 217 G N -3.230 105.480 108.800 -0.151 0.000 2.189 217 G HA2 -0.081 3.879 3.960 0.000 0.000 0.267 217 G HA3 -0.081 3.879 3.960 0.000 0.000 0.267 217 G C 0.457 175.273 174.900 -0.140 0.000 0.975 217 G CA 0.662 45.677 45.100 -0.142 0.000 0.644 217 G HN 1.909 nan 8.290 nan 0.000 0.537 218 V N 1.140 120.965 119.914 -0.149 0.000 2.439 218 V HA 0.662 4.782 4.120 0.000 0.000 0.282 218 V C 0.100 176.112 176.094 -0.137 0.000 1.039 218 V CA -0.574 61.700 62.300 -0.043 0.000 0.913 218 V CB 1.165 32.982 31.823 -0.009 0.000 0.983 218 V HN 0.193 nan 8.190 nan 0.000 0.460 219 F N 3.106 123.060 119.950 0.008 0.000 2.420 219 F HA 0.544 5.071 4.527 0.000 0.000 0.342 219 F C 0.352 176.161 175.800 0.014 0.000 1.113 219 F CA -0.406 57.601 58.000 0.012 0.000 1.059 219 F CB 1.514 40.520 39.000 0.011 0.000 1.128 219 F HN 0.534 nan 8.300 nan 0.000 0.475 220 E N 2.459 122.765 120.200 0.175 0.000 2.224 220 E HA 0.514 4.864 4.350 0.000 0.000 0.265 220 E C -1.753 174.921 176.600 0.123 0.000 0.878 220 E CA -0.760 55.713 56.400 0.121 0.000 0.759 220 E CB 1.617 31.358 29.700 0.069 0.000 1.164 220 E HN 0.388 nan 8.360 nan 0.000 0.414 221 V N 6.585 126.562 119.914 0.104 0.000 2.405 221 V HA 0.086 4.206 4.120 0.000 0.000 0.264 221 V C 1.005 177.142 176.094 0.071 0.000 1.048 221 V CA -0.141 62.211 62.300 0.086 0.000 0.966 221 V CB 0.749 32.612 31.823 0.067 0.000 1.015 221 V HN 0.755 nan 8.190 nan 0.000 0.477 222 K N 3.261 123.704 120.400 0.070 0.000 2.262 222 K HA 0.417 4.738 4.320 0.000 0.000 0.200 222 K C 0.541 177.173 176.600 0.054 0.000 1.049 222 K CA 0.860 57.183 56.287 0.060 0.000 0.979 222 K CB 0.772 33.308 32.500 0.061 0.000 0.773 222 K HN 0.740 nan 8.250 nan 0.000 0.474 223 A N 0.984 123.837 122.820 0.055 0.000 2.605 223 A HA 0.468 4.788 4.320 0.000 0.000 0.294 223 A C -0.964 176.644 177.584 0.039 0.000 1.062 223 A CA -0.658 51.406 52.037 0.046 0.000 0.682 223 A CB 1.358 20.385 19.000 0.045 0.000 1.278 223 A HN 0.084 nan 8.150 nan 0.000 0.410 224 T N -1.046 113.525 114.554 0.028 0.000 2.912 224 T HA 0.961 5.311 4.350 0.000 0.000 0.299 224 T C -0.311 174.374 174.700 -0.024 0.000 1.052 224 T CA 0.084 62.190 62.100 0.010 0.000 0.996 224 T CB 1.582 70.481 68.868 0.051 0.000 1.070 224 T HN 2.405 nan 8.240 nan 0.000 0.465 225 A N 1.019 123.790 122.820 -0.082 0.000 2.567 225 A HA 1.104 5.424 4.320 0.000 0.000 0.289 225 A C 0.245 177.677 177.584 -0.254 0.000 1.177 225 A CA -0.297 51.669 52.037 -0.119 0.000 0.694 225 A CB 1.107 20.061 19.000 -0.077 0.000 1.292 225 A HN 2.364 nan 8.150 nan 0.000 0.425 226 G N -0.861 107.791 108.800 -0.248 0.000 2.278 226 G HA2 0.457 4.418 3.960 0.000 0.000 0.265 226 G HA3 0.457 4.418 3.960 0.000 0.000 0.265 226 G C -2.159 172.685 174.900 -0.093 0.000 1.329 226 G CA 0.239 45.121 45.100 -0.362 0.000 1.017 226 G HN 1.359 nan 8.290 nan 0.000 0.472 227 D N -0.652 119.740 120.400 -0.014 0.000 2.764 227 D HA 0.487 5.128 4.640 0.000 0.000 0.227 227 D C 1.348 177.663 176.300 0.025 0.000 1.347 227 D CA 0.485 54.517 54.000 0.054 0.000 0.953 227 D CB 1.323 42.219 40.800 0.161 0.000 1.476 227 D HN 0.795 nan 8.370 nan 0.000 0.585 228 T N 0.444 114.967 114.554 -0.051 0.000 3.163 228 T HA -0.011 4.339 4.350 0.000 0.000 0.260 228 T C 0.595 175.080 174.700 -0.358 0.000 1.156 228 T CA 0.866 62.871 62.100 -0.158 0.000 1.072 228 T CB -0.317 68.426 68.868 -0.210 0.000 0.937 228 T HN 0.423 nan 8.240 nan 0.000 0.528 229 H N -0.217 118.860 119.070 0.012 0.000 2.562 229 H HA 0.607 5.163 4.556 0.000 0.000 0.249 229 H C -1.025 174.292 175.328 -0.018 0.000 1.195 229 H CA -0.643 55.398 56.048 -0.011 0.000 0.938 229 H CB 0.498 30.231 29.762 -0.048 0.000 1.891 229 H HN 0.181 nan 8.280 nan 0.000 0.595 230 L N 0.677 121.932 121.223 0.054 0.000 2.441 230 L HA 0.759 5.099 4.340 0.000 0.000 0.270 230 L C -0.175 176.667 176.870 -0.046 0.000 0.973 230 L CA -0.081 54.762 54.840 0.005 0.000 0.842 230 L CB 1.270 43.369 42.059 0.067 0.000 1.239 230 L HN 0.302 nan 8.230 nan 0.000 0.406 231 G N 1.912 110.580 108.800 -0.220 0.000 2.561 231 G HA2 0.401 4.361 3.960 0.000 0.000 0.310 231 G HA3 0.401 4.361 3.960 0.000 0.000 0.310 231 G C 0.309 174.800 174.900 -0.683 0.000 1.292 231 G CA -0.075 44.857 45.100 -0.279 0.000 0.811 231 G HN 0.774 nan 8.290 nan 0.000 0.482 232 G N -0.084 108.494 108.800 -0.370 0.000 2.450 232 G HA2 -0.120 3.841 3.960 0.000 0.000 0.220 232 G HA3 -0.120 3.841 3.960 0.000 0.000 0.220 232 G C 1.359 176.150 174.900 -0.181 0.000 1.130 232 G CA 1.783 46.735 45.100 -0.246 0.000 0.760 232 G HN 0.892 nan 8.290 nan 0.000 0.557 233 E N 0.460 120.589 120.200 -0.118 0.000 2.204 233 E HA -0.124 4.226 4.350 0.000 0.000 0.195 233 E C 1.319 177.879 176.600 -0.066 0.000 0.990 233 E CA 1.218 57.602 56.400 -0.028 0.000 0.821 233 E CB -0.264 29.451 29.700 0.026 0.000 0.750 233 E HN 0.317 nan 8.360 nan 0.000 0.477 234 D N 0.427 120.694 120.400 -0.223 0.000 2.183 234 D HA -0.082 4.558 4.640 0.000 0.000 0.203 234 D C 1.645 177.920 176.300 -0.041 0.000 0.969 234 D CA 0.782 54.679 54.000 -0.171 0.000 0.842 234 D CB -0.142 40.520 40.800 -0.230 0.000 0.957 234 D HN 0.265 nan 8.370 nan 0.000 0.484 235 F N 1.871 121.891 119.950 0.116 0.000 2.206 235 F HA -0.040 4.488 4.527 0.000 0.000 0.298 235 F C 2.093 178.020 175.800 0.213 0.000 1.090 235 F CA 0.323 58.424 58.000 0.168 0.000 1.323 235 F CB -0.970 38.230 39.000 0.333 0.000 1.028 235 F HN -0.169 nan 8.300 nan 0.000 0.492 236 D N 0.265 120.842 120.400 0.296 0.000 2.123 236 D HA -0.167 4.473 4.640 0.000 0.000 0.196 236 D C 1.881 178.292 176.300 0.185 0.000 0.992 236 D CA 1.130 55.262 54.000 0.220 0.000 0.833 236 D CB -0.551 40.333 40.800 0.140 0.000 0.954 236 D HN 0.163 nan 8.370 nan 0.000 0.455 237 N N 0.525 119.306 118.700 0.135 0.000 2.120 237 N HA -0.090 4.650 4.740 0.000 0.000 0.188 237 N C 1.736 177.318 175.510 0.121 0.000 1.024 237 N CA 0.601 53.715 53.050 0.107 0.000 0.852 237 N CB -0.058 38.467 38.487 0.064 0.000 1.003 237 N HN 0.122 nan 8.380 nan 0.000 0.424 238 R N 0.672 121.253 120.500 0.135 0.000 2.096 238 R HA -0.001 4.339 4.340 0.000 0.000 0.235 238 R C 2.254 178.637 176.300 0.140 0.000 1.127 238 R CA 0.556 56.721 56.100 0.110 0.000 0.968 238 R CB -0.915 29.432 30.300 0.078 0.000 0.861 238 R HN 0.329 nan 8.270 nan 0.000 0.440 239 L N 0.090 121.442 121.223 0.216 0.000 2.056 239 L HA -0.125 4.215 4.340 0.000 0.000 0.207 239 L C 2.496 179.576 176.870 0.349 0.000 1.078 239 L CA 0.771 55.770 54.840 0.264 0.000 0.749 239 L CB -0.469 41.814 42.059 0.373 0.000 0.901 239 L HN -0.083 nan 8.230 nan 0.000 0.433 240 V N 0.267 120.350 119.914 0.281 0.000 2.332 240 V HA -0.301 3.819 4.120 0.000 0.000 0.248 240 V C 2.239 178.450 176.094 0.196 0.000 1.055 240 V CA 1.889 64.337 62.300 0.246 0.000 1.038 240 V CB -0.634 31.275 31.823 0.144 0.000 0.651 240 V HN 0.503 nan 8.190 nan 0.000 0.450 241 N N -0.522 118.263 118.700 0.142 0.000 2.142 241 N HA -0.168 4.572 4.740 0.000 0.000 0.186 241 N C 1.807 177.371 175.510 0.089 0.000 1.023 241 N CA 1.765 54.870 53.050 0.092 0.000 0.852 241 N CB -0.510 38.016 38.487 0.066 0.000 0.998 241 N HN 0.759 nan 8.380 nan 0.000 0.424 242 H N -0.116 118.942 119.070 -0.020 0.000 2.290 242 H HA -0.057 4.499 4.556 0.000 0.000 0.298 242 H C 1.518 176.798 175.328 -0.079 0.000 1.087 242 H CA 1.807 57.780 56.048 -0.124 0.000 1.291 242 H CB -0.326 29.258 29.762 -0.297 0.000 1.369 242 H HN 0.066 nan 8.280 nan 0.000 0.492 243 F N 0.533 120.555 119.950 0.120 0.000 2.367 243 F HA -0.079 4.448 4.527 0.000 0.000 0.298 243 F C 2.650 178.499 175.800 0.082 0.000 1.094 243 F CA 1.141 59.238 58.000 0.162 0.000 1.409 243 F CB -0.457 38.760 39.000 0.361 0.000 1.064 243 F HN 0.393 nan 8.300 nan 0.000 0.528 244 M N -0.583 119.124 119.600 0.178 0.000 2.229 244 M HA -0.110 4.371 4.480 0.000 0.000 0.264 244 M C 1.930 178.263 176.300 0.054 0.000 1.063 244 M CA 1.908 57.236 55.300 0.047 0.000 1.114 244 M CB -0.467 32.127 32.600 -0.010 0.000 1.387 244 M HN 0.010 nan 8.290 nan 0.000 0.420 245 E N 1.246 121.458 120.200 0.019 0.000 2.072 245 E HA -0.210 4.141 4.350 0.000 0.000 0.191 245 E C 1.896 178.489 176.600 -0.011 0.000 0.985 245 E CA 2.015 58.408 56.400 -0.011 0.000 0.801 245 E CB -0.309 29.364 29.700 -0.045 0.000 0.750 245 E HN 0.751 nan 8.360 nan 0.000 0.452 246 E N -0.930 119.259 120.200 -0.018 0.000 2.077 246 E HA -0.211 4.139 4.350 0.000 0.000 0.193 246 E C 1.967 178.633 176.600 0.111 0.000 0.989 246 E CA 1.146 57.584 56.400 0.063 0.000 0.800 246 E CB -0.395 29.399 29.700 0.156 0.000 0.746 246 E HN 0.399 nan 8.360 nan 0.000 0.452 247 F N 1.496 121.362 119.950 -0.141 0.000 2.126 247 F HA -0.173 4.354 4.527 0.000 0.000 0.299 247 F C 2.560 178.290 175.800 -0.116 0.000 1.096 247 F CA 1.753 59.539 58.000 -0.357 0.000 1.255 247 F CB -0.056 38.537 39.000 -0.679 0.000 0.997 247 F HN -0.101 nan 8.300 nan 0.000 0.479 248 R N 0.297 120.799 120.500 0.003 0.000 2.075 248 R HA -0.124 4.217 4.340 0.000 0.000 0.232 248 R C 2.445 178.683 176.300 -0.103 0.000 1.126 248 R CA 1.504 57.580 56.100 -0.041 0.000 0.963 248 R CB -0.182 30.132 30.300 0.023 0.000 0.858 248 R HN 0.275 nan 8.270 nan 0.000 0.435 249 R N 0.106 120.558 120.500 -0.079 0.000 2.092 249 R HA -0.125 4.215 4.340 0.000 0.000 0.231 249 R C 2.343 178.559 176.300 -0.140 0.000 1.119 249 R CA 1.366 57.417 56.100 -0.081 0.000 0.970 249 R CB -0.183 30.088 30.300 -0.047 0.000 0.864 249 R HN 0.167 nan 8.270 nan 0.000 0.440 250 K N -0.254 120.018 120.400 -0.213 0.000 2.116 250 K HA -0.093 4.227 4.320 0.000 0.000 0.203 250 K C 1.178 177.429 176.600 -0.582 0.000 1.052 250 K CA 1.101 57.167 56.287 -0.368 0.000 0.952 250 K CB 0.268 32.547 32.500 -0.368 0.000 0.729 250 K HN 0.287 nan 8.250 nan 0.000 0.446 251 H N -1.834 117.018 119.070 -0.362 0.000 2.893 251 H HA 0.187 4.743 4.556 0.000 0.000 0.270 251 H C 0.619 175.780 175.328 -0.279 0.000 1.095 251 H CA 0.622 56.437 56.048 -0.387 0.000 1.186 251 H CB 1.420 30.745 29.762 -0.727 0.000 1.562 251 H HN 0.454 nan 8.280 nan 0.000 0.536 252 G N 1.860 110.571 108.800 -0.148 0.000 2.198 252 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 252 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 252 G C 0.038 174.938 174.900 -0.001 0.000 1.025 252 G CA 0.491 45.556 45.100 -0.058 0.000 0.769 252 G HN 0.329 nan 8.290 nan 0.000 0.507 253 K N -0.489 119.910 120.400 -0.002 0.000 2.426 253 K HA 0.483 4.804 4.320 0.000 0.000 0.251 253 K C -1.589 175.151 176.600 0.234 0.000 0.941 253 K CA -0.978 55.427 56.287 0.198 0.000 0.808 253 K CB 1.747 34.489 32.500 0.403 0.000 1.265 253 K HN 0.058 nan 8.250 nan 0.000 0.432 254 D N 2.739 123.251 120.400 0.187 0.000 2.414 254 D HA 0.175 4.816 4.640 0.000 0.000 0.232 254 D C 0.094 176.222 176.300 -0.287 0.000 1.070 254 D CA -0.637 53.374 54.000 0.019 0.000 0.839 254 D CB 1.076 41.892 40.800 0.026 0.000 1.079 254 D HN 0.366 nan 8.370 nan 0.000 0.521 255 L N 2.019 122.918 121.223 -0.540 0.000 2.607 255 L HA 0.280 4.620 4.340 0.000 0.000 0.228 255 L C 1.545 178.085 176.870 -0.550 0.000 1.123 255 L CA 0.241 54.392 54.840 -1.149 0.000 0.890 255 L CB -0.848 40.482 42.059 -1.215 0.000 1.103 255 L HN 0.292 nan 8.230 nan 0.000 0.468 256 S N -0.823 114.704 115.700 -0.288 0.000 2.555 256 S HA 0.111 4.581 4.470 0.000 0.000 0.230 256 S C 1.541 176.085 174.600 -0.094 0.000 0.978 256 S CA 0.426 58.537 58.200 -0.149 0.000 0.934 256 S CB -0.616 62.534 63.200 -0.083 0.000 0.766 256 S HN 0.508 nan 8.310 nan 0.000 0.533 257 G N 0.977 109.722 108.800 -0.091 0.000 3.393 257 G HA2 0.210 4.170 3.960 0.000 0.000 0.255 257 G HA3 0.210 4.170 3.960 0.000 0.000 0.255 257 G C -0.020 174.886 174.900 0.011 0.000 1.097 257 G CA -0.565 44.524 45.100 -0.018 0.000 0.780 257 G HN 0.440 nan 8.290 nan 0.000 0.540 258 N N 0.713 119.391 118.700 -0.036 0.000 2.518 258 N HA 0.226 4.966 4.740 0.000 0.000 0.254 258 N C 0.775 176.288 175.510 0.005 0.000 0.979 258 N CA -0.338 52.737 53.050 0.042 0.000 0.930 258 N CB 1.389 39.968 38.487 0.152 0.000 1.152 258 N HN -0.025 nan 8.380 nan 0.000 0.505 259 K N 1.936 122.358 120.400 0.036 0.000 2.097 259 K HA -0.057 4.263 4.320 0.000 0.000 0.205 259 K C 1.835 178.450 176.600 0.025 0.000 1.050 259 K CA 0.740 57.044 56.287 0.029 0.000 0.938 259 K CB 0.283 32.811 32.500 0.046 0.000 0.718 259 K HN 0.464 nan 8.250 nan 0.000 0.442 260 R N 0.961 121.487 120.500 0.042 0.000 2.070 260 R HA -0.153 4.188 4.340 0.000 0.000 0.233 260 R C 2.196 178.506 176.300 0.017 0.000 1.137 260 R CA 1.598 57.721 56.100 0.037 0.000 0.945 260 R CB -0.299 30.035 30.300 0.056 0.000 0.845 260 R HN 0.163 nan 8.270 nan 0.000 0.430 261 A N 1.304 124.136 122.820 0.020 0.000 1.908 261 A HA -0.159 4.161 4.320 0.000 0.000 0.218 261 A C 2.298 179.828 177.584 -0.090 0.000 1.181 261 A CA 1.435 53.446 52.037 -0.044 0.000 0.627 261 A CB -0.623 18.316 19.000 -0.102 0.000 0.818 261 A HN 0.375 nan 8.150 nan 0.000 0.445 262 L N -1.290 119.885 121.223 -0.079 0.000 2.083 262 L HA -0.180 4.160 4.340 0.000 0.000 0.209 262 L C 2.874 179.731 176.870 -0.023 0.000 1.083 262 L CA 1.428 56.233 54.840 -0.058 0.000 0.752 262 L CB -0.415 41.622 42.059 -0.037 0.000 0.899 262 L HN 0.358 nan 8.230 nan 0.000 0.433 263 R N -0.637 119.856 120.500 -0.012 0.000 2.090 263 R HA -0.051 4.290 4.340 0.000 0.000 0.228 263 R C 2.423 178.711 176.300 -0.020 0.000 1.110 263 R CA 0.724 56.820 56.100 -0.006 0.000 0.973 263 R CB -0.163 30.139 30.300 0.004 0.000 0.869 263 R HN 0.294 nan 8.270 nan 0.000 0.440 264 R N 0.459 120.944 120.500 -0.025 0.000 2.092 264 R HA -0.094 4.247 4.340 0.000 0.000 0.231 264 R C 2.191 178.467 176.300 -0.039 0.000 1.119 264 R CA 0.837 56.917 56.100 -0.034 0.000 0.970 264 R CB -0.396 29.886 30.300 -0.029 0.000 0.864 264 R HN 0.122 nan 8.270 nan 0.000 0.440 265 L N 1.307 122.507 121.223 -0.037 0.000 2.046 265 L HA -0.136 4.204 4.340 0.000 0.000 0.208 265 L C 2.472 179.347 176.870 0.008 0.000 1.077 265 L CA 1.689 56.519 54.840 -0.017 0.000 0.747 265 L CB -0.554 41.497 42.059 -0.013 0.000 0.896 265 L HN -0.008 nan 8.230 nan 0.000 0.432 266 R N -1.321 119.188 120.500 0.014 0.000 2.083 266 R HA -0.175 4.166 4.340 0.000 0.000 0.237 266 R C 2.066 178.370 176.300 0.007 0.000 1.137 266 R CA 2.120 58.238 56.100 0.030 0.000 0.951 266 R CB -0.435 29.879 30.300 0.023 0.000 0.851 266 R HN 0.405 nan 8.270 nan 0.000 0.434 267 T N 0.428 114.968 114.554 -0.024 0.000 2.684 267 T HA -0.183 4.167 4.350 0.000 0.000 0.267 267 T C 1.778 176.451 174.700 -0.045 0.000 1.036 267 T CA 1.579 63.654 62.100 -0.042 0.000 1.148 267 T CB -0.344 68.487 68.868 -0.061 0.000 0.863 267 T HN 0.489 nan 8.240 nan 0.000 0.436 268 A N 0.300 123.083 122.820 -0.061 0.000 1.969 268 A HA -0.078 4.242 4.320 0.000 0.000 0.218 268 A C 2.693 180.224 177.584 -0.088 0.000 1.169 268 A CA 1.280 53.257 52.037 -0.100 0.000 0.635 268 A CB -1.206 17.703 19.000 -0.151 0.000 0.810 268 A HN 0.637 nan 8.150 nan 0.000 0.445 269 C N -0.878 118.406 119.300 -0.025 0.000 2.429 269 C HA -0.091 4.370 4.460 0.000 0.000 0.277 269 C C 2.617 177.625 174.990 0.031 0.000 1.262 269 C CA 1.197 60.245 59.018 0.050 0.000 1.733 269 C CB -1.111 26.725 27.740 0.160 0.000 2.010 269 C HN 0.758 nan 8.230 nan 0.000 0.483 270 E N 0.634 120.849 120.200 0.025 0.000 2.085 270 E HA -0.255 4.095 4.350 0.000 0.000 0.194 270 E C 2.438 179.028 176.600 -0.017 0.000 0.994 270 E CA 1.114 57.529 56.400 0.026 0.000 0.801 270 E CB -0.188 29.535 29.700 0.038 0.000 0.743 270 E HN 0.541 nan 8.360 nan 0.000 0.453 271 R N 0.000 120.478 120.500 -0.038 0.000 2.073 271 R HA -0.152 4.189 4.340 0.000 0.000 0.234 271 R C 2.294 178.546 176.300 -0.079 0.000 1.134 271 R CA 1.415 57.480 56.100 -0.058 0.000 0.952 271 R CB -0.327 29.932 30.300 -0.068 0.000 0.850 271 R HN 0.187 nan 8.270 nan 0.000 0.433 272 A N 1.465 124.231 122.820 -0.089 0.000 1.883 272 A HA -0.252 4.068 4.320 0.000 0.000 0.217 272 A C 2.101 179.589 177.584 -0.160 0.000 1.186 272 A CA 1.856 53.832 52.037 -0.103 0.000 0.624 272 A CB -0.639 18.315 19.000 -0.076 0.000 0.822 272 A HN 0.446 nan 8.150 nan 0.000 0.444 273 K N -0.411 119.871 120.400 -0.197 0.000 2.044 273 K HA -0.225 4.096 4.320 0.000 0.000 0.210 273 K C 2.291 178.747 176.600 -0.240 0.000 1.049 273 K CA 1.781 57.844 56.287 -0.373 0.000 0.927 273 K CB -0.233 32.139 32.500 -0.212 0.000 0.713 273 K HN 0.480 nan 8.250 nan 0.000 0.443 274 R N -0.243 120.185 120.500 -0.121 0.000 2.081 274 R HA -0.080 4.260 4.340 0.000 0.000 0.235 274 R C 2.405 178.656 176.300 -0.082 0.000 1.131 274 R CA 1.901 57.953 56.100 -0.080 0.000 0.960 274 R CB -0.546 29.716 30.300 -0.063 0.000 0.856 274 R HN 0.290 nan 8.270 nan 0.000 0.436 275 T N 1.868 116.370 114.554 -0.087 0.000 2.737 275 T HA -0.120 4.230 4.350 0.000 0.000 0.269 275 T C 1.743 176.402 174.700 -0.068 0.000 1.040 275 T CA 1.084 63.142 62.100 -0.069 0.000 1.142 275 T CB -0.144 68.685 68.868 -0.066 0.000 0.861 275 T HN 0.172 nan 8.240 nan 0.000 0.456 276 L N 1.038 122.197 121.223 -0.107 0.000 2.549 276 L HA -0.010 4.330 4.340 0.000 0.000 0.229 276 L C 2.425 179.273 176.870 -0.036 0.000 1.158 276 L CA 0.481 55.269 54.840 -0.086 0.000 0.842 276 L CB -0.422 41.527 42.059 -0.183 0.000 0.952 276 L HN 0.227 nan 8.230 nan 0.000 0.452 277 S N -1.225 114.450 115.700 -0.041 0.000 2.489 277 S HA -0.050 4.420 4.470 0.000 0.000 0.228 277 S C 1.921 176.513 174.600 -0.014 0.000 0.995 277 S CA 0.949 59.140 58.200 -0.015 0.000 0.934 277 S CB 0.191 63.382 63.200 -0.015 0.000 0.771 277 S HN 0.386 nan 8.310 nan 0.000 0.522 278 S N 0.257 115.945 115.700 -0.019 0.000 2.520 278 S HA 0.311 4.781 4.470 0.000 0.000 0.219 278 S C 0.487 175.081 174.600 -0.010 0.000 1.028 278 S CA -0.368 57.823 58.200 -0.015 0.000 0.921 278 S CB 0.632 63.822 63.200 -0.017 0.000 0.844 278 S HN 0.264 nan 8.310 nan 0.000 0.495 279 S N 0.965 116.659 115.700 -0.011 0.000 2.634 279 S HA 0.375 4.845 4.470 0.000 0.000 0.296 279 S C 0.898 175.500 174.600 0.003 0.000 1.104 279 S CA -0.596 57.601 58.200 -0.005 0.000 0.920 279 S CB 1.661 64.856 63.200 -0.008 0.000 1.111 279 S HN 0.387 nan 8.310 nan 0.000 0.493 280 T N -1.373 113.187 114.554 0.010 0.000 3.129 280 T HA 0.114 4.464 4.350 0.000 0.000 0.251 280 T C 0.284 174.999 174.700 0.025 0.000 1.117 280 T CA 0.123 62.235 62.100 0.020 0.000 1.034 280 T CB -0.276 68.603 68.868 0.019 0.000 0.968 280 T HN 0.633 nan 8.240 nan 0.000 0.526 281 Q N 0.305 120.115 119.800 0.017 0.000 2.482 281 Q HA 0.751 5.092 4.340 0.000 0.000 0.286 281 Q C -2.007 173.997 176.000 0.007 0.000 1.007 281 Q CA -1.257 54.559 55.803 0.022 0.000 0.801 281 Q CB 1.747 30.502 28.738 0.028 0.000 1.455 281 Q HN 0.223 nan 8.270 nan 0.000 0.398 282 A N 0.836 123.662 122.820 0.010 0.000 2.515 282 A HA 0.777 5.097 4.320 0.000 0.000 0.298 282 A C -0.350 177.227 177.584 -0.012 0.000 1.059 282 A CA -0.138 51.891 52.037 -0.014 0.000 0.698 282 A CB 1.666 20.641 19.000 -0.042 0.000 1.289 282 A HN 0.927 nan 8.150 nan 0.000 0.404 283 T N -0.750 113.776 114.554 -0.046 0.000 2.902 283 T HA 0.688 5.038 4.350 0.000 0.000 0.280 283 T C -0.389 174.209 174.700 -0.171 0.000 0.992 283 T CA -0.513 61.538 62.100 -0.082 0.000 1.015 283 T CB 1.110 69.941 68.868 -0.062 0.000 1.044 283 T HN 1.250 nan 8.240 nan 0.000 0.520 284 L N 0.648 121.697 121.223 -0.291 0.000 2.476 284 L HA 0.574 4.914 4.340 0.000 0.000 0.269 284 L C -1.366 175.172 176.870 -0.555 0.000 0.965 284 L CA -0.396 54.178 54.840 -0.443 0.000 0.845 284 L CB 1.737 43.371 42.059 -0.707 0.000 1.259 284 L HN 0.882 nan 8.230 nan 0.000 0.403 285 E N 6.796 126.666 120.200 -0.549 0.000 2.302 285 E HA 0.515 4.865 4.350 0.000 0.000 0.263 285 E C -1.435 174.762 176.600 -0.671 0.000 0.897 285 E CA -0.362 55.493 56.400 -0.908 0.000 0.809 285 E CB 2.373 31.609 29.700 -0.773 0.000 1.270 285 E HN 0.457 nan 8.360 nan 0.000 0.410 286 I N 2.176 122.384 120.570 -0.604 0.000 2.478 286 I HA 0.257 4.428 4.170 0.000 0.000 0.287 286 I C -0.638 175.454 176.117 -0.042 0.000 1.042 286 I CA -0.971 60.197 61.300 -0.220 0.000 1.067 286 I CB 1.893 39.850 38.000 -0.072 0.000 1.233 286 I HN 0.317 nan 8.210 nan 0.000 0.431 287 D N 4.310 124.737 120.400 0.045 0.000 2.304 287 D HA 0.098 4.738 4.640 0.000 0.000 0.250 287 D C 0.532 176.889 176.300 0.095 0.000 1.107 287 D CA 0.296 54.383 54.000 0.146 0.000 0.885 287 D CB 1.620 42.499 40.800 0.132 0.000 1.192 287 D HN 0.576 nan 8.370 nan 0.000 0.436 288 S N 0.751 116.517 115.700 0.110 0.000 3.706 288 S HA -0.199 4.271 4.470 0.000 0.000 0.363 288 S C 1.061 175.702 174.600 0.068 0.000 0.999 288 S CA -0.191 58.054 58.200 0.075 0.000 1.143 288 S CB -0.842 62.387 63.200 0.048 0.000 0.902 288 S HN 0.495 nan 8.310 nan 0.000 0.476 289 L N 0.353 121.624 121.223 0.080 0.000 1.989 289 L HA 0.328 4.668 4.340 0.000 0.000 0.211 289 L C 0.404 177.325 176.870 0.084 0.000 1.071 289 L CA 2.276 57.127 54.840 0.018 0.000 0.749 289 L CB -0.071 41.934 42.059 -0.091 0.000 0.890 289 L HN 0.622 nan 8.230 nan 0.000 0.431 290 F N -0.100 119.799 119.950 -0.084 0.000 2.605 290 F HA 0.305 4.832 4.527 0.000 0.000 0.320 290 F C -0.040 175.794 175.800 0.056 0.000 1.159 290 F CA -1.104 56.871 58.000 -0.043 0.000 0.999 290 F CB 0.715 39.637 39.000 -0.130 0.000 1.258 290 F HN 0.265 nan 8.300 nan 0.000 0.464 291 E N 3.907 123.801 120.200 -0.511 0.000 2.360 291 E HA -0.229 4.121 4.350 0.000 0.000 0.238 291 E C 1.068 177.580 176.600 -0.147 0.000 1.186 291 E CA 0.935 57.083 56.400 -0.420 0.000 0.719 291 E CB -1.417 27.920 29.700 -0.605 0.000 1.236 291 E HN 1.428 nan 8.360 nan 0.000 0.386 292 G N -1.296 107.463 108.800 -0.069 0.000 2.189 292 G HA2 -0.372 3.588 3.960 0.000 0.000 0.267 292 G HA3 -0.372 3.588 3.960 0.000 0.000 0.267 292 G C 0.384 175.297 174.900 0.023 0.000 0.975 292 G CA 0.335 45.427 45.100 -0.014 0.000 0.644 292 G HN 0.382 nan 8.290 nan 0.000 0.537 293 V N 1.861 121.808 119.914 0.055 0.000 2.432 293 V HA 0.383 4.503 4.120 0.000 0.000 0.275 293 V C 0.226 176.394 176.094 0.123 0.000 1.043 293 V CA -0.980 61.352 62.300 0.053 0.000 0.925 293 V CB 1.454 33.283 31.823 0.009 0.000 0.985 293 V HN 0.247 nan 8.190 nan 0.000 0.466 294 D N 3.384 123.863 120.400 0.130 0.000 2.362 294 D HA 0.263 4.903 4.640 0.000 0.000 0.242 294 D C -0.597 175.951 176.300 0.414 0.000 1.132 294 D CA 0.171 54.337 54.000 0.278 0.000 0.907 294 D CB 1.018 42.017 40.800 0.332 0.000 1.195 294 D HN 0.344 nan 8.370 nan 0.000 0.429 295 F N 2.305 122.413 119.950 0.262 0.000 2.577 295 F HA 0.301 4.829 4.527 0.000 0.000 0.344 295 F C -1.757 174.124 175.800 0.136 0.000 1.145 295 F CA -1.035 57.141 58.000 0.294 0.000 0.996 295 F CB 0.469 39.608 39.000 0.232 0.000 1.248 295 F HN 0.118 nan 8.300 nan 0.000 0.447 296 Y N 3.857 124.095 120.300 -0.104 0.000 2.326 296 Y HA 0.595 5.145 4.550 0.000 0.000 0.329 296 Y C 0.364 176.085 175.900 -0.298 0.000 0.973 296 Y CA -0.507 57.462 58.100 -0.220 0.000 1.162 296 Y CB 2.104 40.535 38.460 -0.049 0.000 1.147 296 Y HN 0.655 nan 8.280 nan 0.000 0.456 297 T N 1.060 115.423 114.554 -0.318 0.000 2.648 297 T HA 0.784 5.134 4.350 0.000 0.000 0.304 297 T C -1.233 173.398 174.700 -0.115 0.000 1.312 297 T CA -0.235 61.747 62.100 -0.197 0.000 1.023 297 T CB 1.013 69.711 68.868 -0.284 0.000 1.612 297 T HN 0.636 nan 8.240 nan 0.000 0.487 298 S N 0.124 115.848 115.700 0.039 0.000 2.656 298 S HA 0.857 5.327 4.470 0.000 0.000 0.273 298 S C -1.554 173.189 174.600 0.239 0.000 1.168 298 S CA -0.775 57.479 58.200 0.089 0.000 0.817 298 S CB 1.496 64.730 63.200 0.056 0.000 1.146 298 S HN 1.060 nan 8.310 nan 0.000 0.475 299 I N 1.302 121.995 120.570 0.204 0.000 2.775 299 I HA 0.535 4.705 4.170 0.000 0.000 0.295 299 I C -0.510 175.669 176.117 0.103 0.000 1.287 299 I CA -0.331 61.087 61.300 0.196 0.000 1.029 299 I CB 2.319 40.491 38.000 0.286 0.000 1.282 299 I HN 1.097 nan 8.210 nan 0.000 0.426 300 T N 2.680 117.280 114.554 0.076 0.000 2.899 300 T HA 0.332 4.682 4.350 0.000 0.000 0.284 300 T C 1.065 175.815 174.700 0.083 0.000 1.004 300 T CA -0.437 61.701 62.100 0.062 0.000 1.043 300 T CB 1.610 70.508 68.868 0.049 0.000 1.013 300 T HN 0.815 nan 8.240 nan 0.000 0.518 301 R N 0.684 121.235 120.500 0.085 0.000 2.091 301 R HA -0.112 4.229 4.340 0.000 0.000 0.238 301 R C 2.481 178.870 176.300 0.148 0.000 1.136 301 R CA 1.587 57.771 56.100 0.141 0.000 0.959 301 R CB -1.049 29.311 30.300 0.100 0.000 0.856 301 R HN 0.842 nan 8.270 nan 0.000 0.437 302 A N 1.007 123.873 122.820 0.078 0.000 1.908 302 A HA -0.229 4.091 4.320 0.000 0.000 0.218 302 A C 2.181 179.779 177.584 0.022 0.000 1.181 302 A CA 1.754 53.817 52.037 0.044 0.000 0.627 302 A CB -0.535 18.480 19.000 0.024 0.000 0.818 302 A HN 0.354 nan 8.150 nan 0.000 0.445 303 R N -1.206 119.308 120.500 0.022 0.000 2.075 303 R HA -0.093 4.247 4.340 0.000 0.000 0.232 303 R C 1.787 178.058 176.300 -0.049 0.000 1.126 303 R CA 1.733 57.811 56.100 -0.037 0.000 0.963 303 R CB -0.825 29.436 30.300 -0.064 0.000 0.858 303 R HN 0.491 nan 8.270 nan 0.000 0.435 304 F N 1.643 121.520 119.950 -0.121 0.000 2.095 304 F HA -0.154 4.373 4.527 0.000 0.000 0.298 304 F C 1.584 177.322 175.800 -0.103 0.000 1.104 304 F CA 2.059 59.993 58.000 -0.110 0.000 1.232 304 F CB -0.370 38.616 39.000 -0.024 0.000 0.987 304 F HN 0.144 nan 8.300 nan 0.000 0.475 305 E N 0.044 120.125 120.200 -0.198 0.000 2.085 305 E HA -0.234 4.116 4.350 0.000 0.000 0.194 305 E C 2.086 178.505 176.600 -0.301 0.000 0.994 305 E CA 1.713 57.973 56.400 -0.234 0.000 0.801 305 E CB -0.289 29.410 29.700 -0.000 0.000 0.743 305 E HN 0.602 nan 8.360 nan 0.000 0.453 306 E N 0.661 120.742 120.200 -0.198 0.000 2.077 306 E HA -0.156 4.195 4.350 0.000 0.000 0.193 306 E C 2.107 178.559 176.600 -0.246 0.000 0.989 306 E CA 0.735 57.026 56.400 -0.181 0.000 0.800 306 E CB -0.086 29.546 29.700 -0.113 0.000 0.746 306 E HN 0.240 nan 8.360 nan 0.000 0.452 307 L N -0.053 121.001 121.223 -0.281 0.000 2.362 307 L HA -0.122 4.218 4.340 0.000 0.000 0.219 307 L C 1.549 178.203 176.870 -0.360 0.000 1.134 307 L CA 0.387 55.071 54.840 -0.261 0.000 0.807 307 L CB 0.090 42.019 42.059 -0.216 0.000 0.927 307 L HN 0.270 nan 8.230 nan 0.000 0.447 308 C N -1.728 117.185 119.300 -0.645 0.000 3.385 308 C HA 0.100 4.561 4.460 0.000 0.000 0.288 308 C C 2.580 176.973 174.990 -0.996 0.000 1.429 308 C CA 0.039 58.501 59.018 -0.927 0.000 1.778 308 C CB -0.583 26.133 27.740 -1.706 0.000 2.503 308 C HN 0.582 nan 8.230 nan 0.000 0.646 309 S N 2.670 118.016 115.700 -0.591 0.000 2.370 309 S HA -0.230 4.240 4.470 0.000 0.000 0.226 309 S C 1.560 176.030 174.600 -0.216 0.000 1.033 309 S CA 2.203 60.194 58.200 -0.348 0.000 1.011 309 S CB -0.480 62.612 63.200 -0.181 0.000 0.852 309 S HN 0.753 nan 8.310 nan 0.000 0.457 310 D N 2.519 122.807 120.400 -0.186 0.000 2.123 310 D HA -0.145 4.495 4.640 0.000 0.000 0.196 310 D C 2.059 178.314 176.300 -0.075 0.000 0.992 310 D CA 1.110 55.051 54.000 -0.097 0.000 0.833 310 D CB -0.753 40.000 40.800 -0.077 0.000 0.954 310 D HN 0.498 nan 8.370 nan 0.000 0.455 311 L N -0.985 120.158 121.223 -0.133 0.000 2.093 311 L HA -0.086 4.254 4.340 0.000 0.000 0.208 311 L C 2.637 179.564 176.870 0.095 0.000 1.085 311 L CA 0.678 55.516 54.840 -0.003 0.000 0.755 311 L CB -0.416 41.707 42.059 0.107 0.000 0.904 311 L HN -0.113 nan 8.230 nan 0.000 0.435 312 F N 0.397 120.278 119.950 -0.114 0.000 2.113 312 F HA -0.099 4.429 4.527 0.000 0.000 0.297 312 F C 2.751 178.499 175.800 -0.086 0.000 1.103 312 F CA 0.967 58.875 58.000 -0.152 0.000 1.248 312 F CB -0.939 37.922 39.000 -0.232 0.000 0.999 312 F HN -0.070 nan 8.300 nan 0.000 0.475 313 R N 0.297 120.875 120.500 0.129 0.000 2.105 313 R HA -0.152 4.188 4.340 0.000 0.000 0.239 313 R C 2.380 178.712 176.300 0.054 0.000 1.135 313 R CA 1.608 57.748 56.100 0.067 0.000 0.967 313 R CB -0.539 29.782 30.300 0.036 0.000 0.861 313 R HN 0.368 nan 8.270 nan 0.000 0.442 314 S N -0.099 115.630 115.700 0.048 0.000 2.469 314 S HA -0.126 4.344 4.470 0.000 0.000 0.238 314 S C 1.904 176.543 174.600 0.065 0.000 0.998 314 S CA 1.501 59.732 58.200 0.050 0.000 0.957 314 S CB -0.427 62.800 63.200 0.046 0.000 0.764 314 S HN 0.466 nan 8.310 nan 0.000 0.514 315 T N 0.255 114.821 114.554 0.021 0.000 3.035 315 T HA 0.177 4.527 4.350 0.000 0.000 0.268 315 T C 1.674 176.526 174.700 0.254 0.000 1.109 315 T CA 0.641 62.737 62.100 -0.006 0.000 1.119 315 T CB -0.648 68.080 68.868 -0.234 0.000 0.900 315 T HN 0.432 nan 8.240 nan 0.000 0.503 316 L N 0.205 121.487 121.223 0.097 0.000 2.156 316 L HA 0.050 4.390 4.340 0.000 0.000 0.208 316 L C 2.849 179.680 176.870 -0.066 0.000 1.095 316 L CA 1.186 55.983 54.840 -0.071 0.000 0.770 316 L CB -0.500 41.483 42.059 -0.126 0.000 0.914 316 L HN 0.299 nan 8.230 nan 0.000 0.439 317 E N 0.331 120.556 120.200 0.041 0.000 2.038 317 E HA -0.216 4.135 4.350 0.000 0.000 0.195 317 E C -0.586 176.048 176.600 0.056 0.000 1.000 317 E CA 1.572 58.002 56.400 0.049 0.000 0.803 317 E CB -0.913 28.827 29.700 0.068 0.000 0.750 317 E HN 0.389 nan 8.360 nan 0.000 0.448 318 P HA -0.129 nan 4.420 nan 0.000 0.220 318 P C 1.172 178.492 177.300 0.033 0.000 1.148 318 P CA 0.881 64.017 63.100 0.061 0.000 0.803 318 P CB 0.144 31.873 31.700 0.049 0.000 0.782 319 V N 0.128 120.070 119.914 0.046 0.000 2.261 319 V HA -0.261 3.859 4.120 0.000 0.000 0.246 319 V C 2.261 178.349 176.094 -0.009 0.000 1.047 319 V CA 1.890 64.189 62.300 -0.002 0.000 1.015 319 V CB -1.188 30.514 31.823 -0.201 0.000 0.642 319 V HN 0.163 nan 8.190 nan 0.000 0.446 320 E N -0.180 119.995 120.200 -0.040 0.000 2.085 320 E HA -0.264 4.086 4.350 0.000 0.000 0.194 320 E C 2.368 179.013 176.600 0.075 0.000 0.994 320 E CA 1.411 57.867 56.400 0.093 0.000 0.801 320 E CB -0.173 29.591 29.700 0.107 0.000 0.743 320 E HN 0.428 nan 8.360 nan 0.000 0.453 321 K N 0.386 120.815 120.400 0.048 0.000 2.025 321 K HA -0.102 4.218 4.320 0.000 0.000 0.207 321 K C 2.104 178.728 176.600 0.040 0.000 1.049 321 K CA 1.131 57.441 56.287 0.039 0.000 0.933 321 K CB -0.079 32.437 32.500 0.026 0.000 0.714 321 K HN 0.087 nan 8.250 nan 0.000 0.438 322 A N 1.346 124.189 122.820 0.040 0.000 1.930 322 A HA -0.085 4.236 4.320 0.000 0.000 0.217 322 A C 2.179 179.805 177.584 0.070 0.000 1.175 322 A CA 0.989 53.053 52.037 0.045 0.000 0.627 322 A CB -0.440 18.582 19.000 0.037 0.000 0.815 322 A HN 0.282 nan 8.150 nan 0.000 0.443 323 L N -1.413 119.867 121.223 0.094 0.000 2.056 323 L HA -0.140 4.200 4.340 0.000 0.000 0.207 323 L C 2.792 179.707 176.870 0.075 0.000 1.078 323 L CA 1.578 56.481 54.840 0.106 0.000 0.749 323 L CB -0.395 41.748 42.059 0.140 0.000 0.901 323 L HN 0.387 nan 8.230 nan 0.000 0.433 324 R N 0.136 120.675 120.500 0.065 0.000 2.073 324 R HA -0.171 4.169 4.340 0.000 0.000 0.234 324 R C 1.925 178.250 176.300 0.041 0.000 1.134 324 R CA 1.805 57.934 56.100 0.048 0.000 0.952 324 R CB -0.086 30.240 30.300 0.044 0.000 0.850 324 R HN 0.293 nan 8.270 nan 0.000 0.433 325 D N 0.025 120.449 120.400 0.041 0.000 2.144 325 D HA -0.127 4.513 4.640 0.000 0.000 0.199 325 D C 1.507 177.831 176.300 0.040 0.000 0.984 325 D CA 1.477 55.499 54.000 0.036 0.000 0.834 325 D CB -0.210 40.610 40.800 0.032 0.000 0.955 325 D HN 0.361 nan 8.370 nan 0.000 0.465 326 A N 0.577 123.426 122.820 0.049 0.000 2.168 326 A HA -0.098 4.222 4.320 0.000 0.000 0.215 326 A C 0.633 178.245 177.584 0.046 0.000 1.152 326 A CA 0.527 52.595 52.037 0.052 0.000 0.716 326 A CB -0.163 18.877 19.000 0.066 0.000 0.794 326 A HN 0.057 nan 8.150 nan 0.000 0.465 327 K N -1.738 118.687 120.400 0.041 0.000 3.117 327 K HA -0.175 4.146 4.320 0.000 0.000 0.269 327 K C -0.638 175.983 176.600 0.035 0.000 1.098 327 K CA 0.846 57.153 56.287 0.034 0.000 0.785 327 K CB -2.606 29.912 32.500 0.029 0.000 1.242 327 K HN 0.542 nan 8.250 nan 0.000 0.491 328 L N 0.344 121.594 121.223 0.044 0.000 2.362 328 L HA 0.371 4.711 4.340 0.000 0.000 0.271 328 L C 0.730 177.625 176.870 0.042 0.000 1.002 328 L CA -0.869 53.997 54.840 0.043 0.000 0.818 328 L CB 1.854 43.948 42.059 0.059 0.000 1.298 328 L HN 0.032 nan 8.230 nan 0.000 0.420 329 D N 1.879 122.293 120.400 0.022 0.000 2.362 329 D HA 0.018 4.658 4.640 0.000 0.000 0.242 329 D C 0.783 177.099 176.300 0.026 0.000 1.132 329 D CA -0.215 53.788 54.000 0.004 0.000 0.907 329 D CB 1.496 42.285 40.800 -0.018 0.000 1.195 329 D HN 0.626 nan 8.370 nan 0.000 0.429 330 K N 1.877 122.272 120.400 -0.009 0.000 2.152 330 K HA -0.143 4.177 4.320 0.000 0.000 0.206 330 K C 1.508 178.190 176.600 0.136 0.000 1.048 330 K CA 1.313 57.631 56.287 0.051 0.000 0.933 330 K CB -0.137 32.156 32.500 -0.344 0.000 0.721 330 K HN 0.258 nan 8.250 nan 0.000 0.447 331 A N 1.330 124.161 122.820 0.019 0.000 2.168 331 A HA -0.072 4.248 4.320 0.000 0.000 0.215 331 A C 1.690 179.249 177.584 -0.043 0.000 1.152 331 A CA 0.733 52.772 52.037 0.003 0.000 0.716 331 A CB -0.245 18.737 19.000 -0.030 0.000 0.794 331 A HN 0.470 nan 8.150 nan 0.000 0.465 332 Q N -0.458 119.317 119.800 -0.043 0.000 2.392 332 Q HA 0.169 4.509 4.340 0.000 0.000 0.203 332 Q C -0.304 175.571 176.000 -0.209 0.000 0.917 332 Q CA -0.098 55.633 55.803 -0.119 0.000 0.939 332 Q CB 0.315 29.023 28.738 -0.049 0.000 1.063 332 Q HN 0.456 nan 8.270 nan 0.000 0.516 333 I N 1.344 121.867 120.570 -0.079 0.000 2.452 333 I HA -0.005 4.165 4.170 0.000 0.000 0.287 333 I C 0.794 176.804 176.117 -0.178 0.000 1.079 333 I CA 0.420 61.686 61.300 -0.056 0.000 1.387 333 I CB 0.630 38.698 38.000 0.113 0.000 1.404 333 I HN 0.174 nan 8.210 nan 0.000 0.522 334 H N 3.459 122.525 119.070 -0.005 0.000 2.372 334 H HA 0.089 4.645 4.556 0.000 0.000 0.301 334 H C -0.240 175.044 175.328 -0.073 0.000 1.065 334 H CA 0.943 56.973 56.048 -0.030 0.000 1.364 334 H CB 0.328 30.076 29.762 -0.023 0.000 1.406 334 H HN 0.514 nan 8.280 nan 0.000 0.521 335 D N 0.414 120.833 120.400 0.031 0.000 2.787 335 D HA 0.298 4.938 4.640 0.000 0.000 0.246 335 D C -0.938 175.262 176.300 -0.167 0.000 1.150 335 D CA -0.371 53.581 54.000 -0.081 0.000 0.864 335 D CB 3.294 44.060 40.800 -0.057 0.000 1.481 335 D HN -0.129 nan 8.370 nan 0.000 0.509 336 V N 1.773 121.520 119.914 -0.279 0.000 2.417 336 V HA 0.379 4.499 4.120 0.000 0.000 0.291 336 V C 0.004 175.941 176.094 -0.260 0.000 1.024 336 V CA -0.721 61.379 62.300 -0.333 0.000 0.861 336 V CB 1.927 33.379 31.823 -0.617 0.000 0.985 336 V HN 0.319 nan 8.190 nan 0.000 0.436 337 V N 6.277 126.094 119.914 -0.162 0.000 2.444 337 V HA 0.460 4.580 4.120 0.000 0.000 0.294 337 V C -0.214 175.879 176.094 -0.001 0.000 1.022 337 V CA -0.561 61.641 62.300 -0.165 0.000 0.850 337 V CB 1.806 33.546 31.823 -0.137 0.000 0.992 337 V HN 0.653 nan 8.190 nan 0.000 0.426 338 L N 5.537 126.762 121.223 0.003 0.000 2.290 338 L HA 0.638 4.978 4.340 0.000 0.000 0.284 338 L C -0.441 176.512 176.870 0.138 0.000 1.078 338 L CA -0.326 54.588 54.840 0.123 0.000 0.815 338 L CB 1.368 43.476 42.059 0.082 0.000 1.162 338 L HN 0.371 nan 8.230 nan 0.000 0.435 339 V N 1.617 121.629 119.914 0.164 0.000 2.914 339 V HA 0.900 5.020 4.120 0.000 0.000 0.314 339 V C 0.225 176.389 176.094 0.117 0.000 1.084 339 V CA -0.466 61.907 62.300 0.123 0.000 0.963 339 V CB 1.799 33.680 31.823 0.097 0.000 1.025 339 V HN 0.984 nan 8.190 nan 0.000 0.432 340 G N 2.239 111.090 108.800 0.085 0.000 2.721 340 G HA2 0.166 4.126 3.960 0.000 0.000 0.686 340 G HA3 0.166 4.126 3.960 0.000 0.000 0.686 340 G C 0.677 175.618 174.900 0.070 0.000 1.236 340 G CA -0.076 45.070 45.100 0.076 0.000 0.786 340 G HN 1.479 nan 8.290 nan 0.000 0.616 341 G N -0.075 108.746 108.800 0.034 0.000 2.443 341 G HA2 0.092 4.052 3.960 0.000 0.000 0.219 341 G HA3 0.092 4.052 3.960 0.000 0.000 0.219 341 G C 1.962 176.895 174.900 0.056 0.000 1.131 341 G CA 1.854 46.955 45.100 0.002 0.000 0.775 341 G HN 1.317 nan 8.290 nan 0.000 0.547 342 S N 0.488 116.259 115.700 0.118 0.000 2.474 342 S HA -0.104 4.366 4.470 0.000 0.000 0.235 342 S C 2.530 177.211 174.600 0.134 0.000 0.997 342 S CA 1.518 59.836 58.200 0.197 0.000 0.949 342 S CB -0.278 63.137 63.200 0.357 0.000 0.766 342 S HN 0.700 nan 8.310 nan 0.000 0.517 343 T N 0.167 114.798 114.554 0.129 0.000 3.118 343 T HA 0.098 4.448 4.350 0.000 0.000 0.260 343 T C 1.456 176.181 174.700 0.041 0.000 1.139 343 T CA 0.235 62.406 62.100 0.118 0.000 1.085 343 T CB -0.219 68.766 68.868 0.196 0.000 0.934 343 T HN 0.276 nan 8.240 nan 0.000 0.518 344 R N 0.488 121.008 120.500 0.032 0.000 2.280 344 R HA 0.220 4.561 4.340 0.000 0.000 0.207 344 R C 0.459 176.749 176.300 -0.016 0.000 1.043 344 R CA 0.281 56.384 56.100 0.005 0.000 1.006 344 R CB -0.437 29.866 30.300 0.004 0.000 0.885 344 R HN 0.483 nan 8.270 nan 0.000 0.467 345 I N 2.845 123.396 120.570 -0.032 0.000 2.581 345 I HA -0.005 4.165 4.170 0.000 0.000 0.285 345 I C -1.443 174.596 176.117 -0.130 0.000 1.129 345 I CA -1.547 59.709 61.300 -0.073 0.000 1.397 345 I CB 0.945 38.842 38.000 -0.171 0.000 1.399 345 I HN -0.210 nan 8.210 nan 0.000 0.537 346 P HA -0.210 nan 4.420 nan 0.000 0.216 346 P C 1.498 178.722 177.300 -0.126 0.000 1.150 346 P CA 1.098 64.151 63.100 -0.078 0.000 0.843 346 P CB 0.197 31.877 31.700 -0.033 0.000 0.787 347 K N -0.138 120.155 120.400 -0.179 0.000 2.147 347 K HA -0.086 4.234 4.320 0.000 0.000 0.205 347 K C 1.734 178.135 176.600 -0.331 0.000 1.049 347 K CA 1.241 57.392 56.287 -0.227 0.000 0.936 347 K CB -1.135 31.236 32.500 -0.214 0.000 0.722 347 K HN -0.078 nan 8.250 nan 0.000 0.446 348 V N 1.076 120.710 119.914 -0.467 0.000 2.379 348 V HA -0.224 3.896 4.120 0.000 0.000 0.245 348 V C 2.274 178.222 176.094 -0.244 0.000 1.044 348 V CA 1.797 63.860 62.300 -0.394 0.000 1.036 348 V CB -0.476 31.126 31.823 -0.368 0.000 0.664 348 V HN 0.404 nan 8.190 nan 0.000 0.453 349 Q N 0.087 119.773 119.800 -0.190 0.000 2.061 349 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 349 Q C 2.365 178.290 176.000 -0.125 0.000 0.984 349 Q CA 1.920 57.634 55.803 -0.149 0.000 0.846 349 Q CB -0.295 28.383 28.738 -0.099 0.000 0.902 349 Q HN 0.572 nan 8.270 nan 0.000 0.421 350 K N 1.072 121.408 120.400 -0.107 0.000 2.057 350 K HA -0.153 4.167 4.320 0.000 0.000 0.207 350 K C 2.104 178.672 176.600 -0.054 0.000 1.049 350 K CA 0.902 57.149 56.287 -0.067 0.000 0.931 350 K CB -0.102 32.364 32.500 -0.056 0.000 0.714 350 K HN 0.122 nan 8.250 nan 0.000 0.440 351 L N 0.805 121.980 121.223 -0.080 0.000 2.043 351 L HA -0.236 4.104 4.340 0.000 0.000 0.212 351 L C 2.521 179.375 176.870 -0.026 0.000 1.075 351 L CA 0.842 55.653 54.840 -0.048 0.000 0.752 351 L CB -0.415 41.604 42.059 -0.067 0.000 0.891 351 L HN 0.271 nan 8.230 nan 0.000 0.432 352 L N -0.508 120.645 121.223 -0.117 0.000 2.072 352 L HA -0.201 4.140 4.340 0.000 0.000 0.205 352 L C 2.575 179.523 176.870 0.130 0.000 1.079 352 L CA 1.643 56.423 54.840 -0.101 0.000 0.752 352 L CB -0.527 41.263 42.059 -0.448 0.000 0.906 352 L HN 0.266 nan 8.230 nan 0.000 0.436 353 Q N -0.831 118.994 119.800 0.042 0.000 2.084 353 Q HA -0.230 4.111 4.340 0.000 0.000 0.202 353 Q C 1.657 177.723 176.000 0.109 0.000 0.978 353 Q CA 2.004 57.855 55.803 0.080 0.000 0.844 353 Q CB -0.066 28.675 28.738 0.006 0.000 0.898 353 Q HN 0.510 nan 8.270 nan 0.000 0.426 354 D N -0.008 120.435 120.400 0.071 0.000 2.117 354 D HA -0.175 4.466 4.640 0.000 0.000 0.197 354 D C 1.506 177.843 176.300 0.062 0.000 0.987 354 D CA 1.007 55.038 54.000 0.051 0.000 0.829 354 D CB -0.421 40.400 40.800 0.034 0.000 0.961 354 D HN 0.325 nan 8.370 nan 0.000 0.460 355 F N 0.125 120.050 119.950 -0.042 0.000 2.202 355 F HA -0.145 4.382 4.527 0.000 0.000 0.301 355 F C 1.464 177.129 175.800 -0.224 0.000 1.082 355 F CA 1.071 58.993 58.000 -0.131 0.000 1.313 355 F CB -0.160 38.746 39.000 -0.157 0.000 1.024 355 F HN -0.169 nan 8.300 nan 0.000 0.495 356 F N 1.496 121.458 119.950 0.020 0.000 2.664 356 F HA 0.189 4.716 4.527 0.000 0.000 0.301 356 F C 0.587 176.329 175.800 -0.096 0.000 1.126 356 F CA -0.123 57.838 58.000 -0.065 0.000 1.373 356 F CB -0.763 38.255 39.000 0.029 0.000 1.042 356 F HN -0.025 nan 8.300 nan 0.000 0.535 357 N N 0.737 119.429 118.700 -0.012 0.000 2.735 357 N HA -0.210 4.530 4.740 0.000 0.000 0.248 357 N C 1.244 176.762 175.510 0.013 0.000 1.083 357 N CA 1.028 54.061 53.050 -0.028 0.000 0.703 357 N CB -1.446 36.999 38.487 -0.069 0.000 1.005 357 N HN 0.617 nan 8.380 nan 0.000 0.550 358 G N -0.749 108.073 108.800 0.036 0.000 2.176 358 G HA2 -0.370 3.590 3.960 0.000 0.000 0.253 358 G HA3 -0.370 3.590 3.960 0.000 0.000 0.253 358 G C 0.056 174.967 174.900 0.020 0.000 0.979 358 G CA 0.603 45.715 45.100 0.021 0.000 0.641 358 G HN 0.648 nan 8.290 nan 0.000 0.530 359 K N 1.543 121.969 120.400 0.044 0.000 2.524 359 K HA 0.453 4.773 4.320 0.000 0.000 0.279 359 K C 0.835 177.414 176.600 -0.036 0.000 0.993 359 K CA 0.780 57.071 56.287 0.006 0.000 1.030 359 K CB 0.076 32.583 32.500 0.010 0.000 0.891 359 K HN 0.629 nan 8.250 nan 0.000 0.488 360 E N 4.695 124.864 120.200 -0.053 0.000 2.376 360 E HA 0.127 4.477 4.350 0.000 0.000 0.266 360 E C -0.189 176.342 176.600 -0.115 0.000 1.009 360 E CA 0.007 56.367 56.400 -0.067 0.000 0.902 360 E CB 0.045 29.713 29.700 -0.054 0.000 0.972 360 E HN 0.513 nan 8.360 nan 0.000 0.439 361 L N 2.609 123.760 121.223 -0.119 0.000 2.334 361 L HA 0.311 4.652 4.340 0.000 0.000 0.277 361 L C 0.473 177.240 176.870 -0.172 0.000 1.075 361 L CA -1.053 53.688 54.840 -0.166 0.000 0.804 361 L CB 1.349 43.322 42.059 -0.144 0.000 1.174 361 L HN 0.586 nan 8.230 nan 0.000 0.438 362 N N 3.508 122.048 118.700 -0.268 0.000 2.405 362 N HA 0.081 4.821 4.740 0.000 0.000 0.260 362 N C 0.094 175.450 175.510 -0.256 0.000 1.152 362 N CA 0.063 52.869 53.050 -0.407 0.000 0.948 362 N CB 0.833 38.781 38.487 -0.899 0.000 1.111 362 N HN 0.623 nan 8.380 nan 0.000 0.485 363 K N -1.275 119.104 120.400 -0.034 0.000 2.637 363 K HA 0.073 4.393 4.320 0.000 0.000 0.184 363 K C 0.705 177.379 176.600 0.124 0.000 1.200 363 K CA -0.319 56.016 56.287 0.081 0.000 1.122 363 K CB -0.193 32.315 32.500 0.014 0.000 0.926 363 K HN 0.216 nan 8.250 nan 0.000 0.535 364 S N 0.525 116.334 115.700 0.183 0.000 2.489 364 S HA 0.120 4.590 4.470 0.000 0.000 0.228 364 S C 0.853 175.462 174.600 0.014 0.000 0.995 364 S CA -0.133 58.122 58.200 0.092 0.000 0.934 364 S CB -0.538 62.718 63.200 0.093 0.000 0.771 364 S HN 0.346 nan 8.310 nan 0.000 0.522 365 I N 3.056 123.614 120.570 -0.019 0.000 2.342 365 I HA 0.213 4.383 4.170 0.000 0.000 0.291 365 I C -0.439 175.657 176.117 -0.035 0.000 1.010 365 I CA -0.790 60.403 61.300 -0.179 0.000 1.308 365 I CB 0.508 38.155 38.000 -0.588 0.000 1.400 365 I HN 0.010 nan 8.210 nan 0.000 0.488 366 N N 8.848 127.532 118.700 -0.026 0.000 2.236 366 N HA -0.068 4.672 4.740 0.000 0.000 0.274 366 N C -1.668 173.853 175.510 0.017 0.000 1.339 366 N CA -0.739 52.312 53.050 0.002 0.000 0.845 366 N CB 0.368 38.854 38.487 -0.003 0.000 1.091 366 N HN 0.350 nan 8.380 nan 0.000 0.489 367 P HA -0.127 nan 4.420 nan 0.000 0.219 367 P C 0.550 177.879 177.300 0.047 0.000 1.146 367 P CA 1.068 64.206 63.100 0.063 0.000 0.808 367 P CB 0.190 31.935 31.700 0.075 0.000 0.779 368 D N -0.798 119.615 120.400 0.021 0.000 2.363 368 D HA -0.110 4.530 4.640 0.000 0.000 0.226 368 D C 1.126 177.438 176.300 0.020 0.000 1.020 368 D CA 0.746 54.751 54.000 0.009 0.000 0.892 368 D CB -0.632 40.143 40.800 -0.043 0.000 0.900 368 D HN 0.276 nan 8.370 nan 0.000 0.531 369 E N -0.247 119.970 120.200 0.027 0.000 2.490 369 E HA 0.292 4.642 4.350 0.000 0.000 0.209 369 E C 1.888 178.529 176.600 0.069 0.000 0.971 369 E CA 0.271 56.699 56.400 0.047 0.000 0.988 369 E CB 0.458 30.189 29.700 0.051 0.000 1.029 369 E HN 0.255 nan 8.360 nan 0.000 0.496 370 A N 1.180 124.022 122.820 0.037 0.000 1.940 370 A HA -0.151 4.169 4.320 0.000 0.000 0.219 370 A C 2.384 180.007 177.584 0.066 0.000 1.176 370 A CA 1.191 53.237 52.037 0.015 0.000 0.631 370 A CB -0.582 18.452 19.000 0.056 0.000 0.814 370 A HN 0.107 nan 8.150 nan 0.000 0.446 371 V N -0.273 119.675 119.914 0.056 0.000 2.270 371 V HA -0.222 3.898 4.120 0.000 0.000 0.245 371 V C 3.075 179.195 176.094 0.044 0.000 1.043 371 V CA 1.916 64.236 62.300 0.034 0.000 1.014 371 V CB -1.283 30.544 31.823 0.007 0.000 0.645 371 V HN 0.615 nan 8.190 nan 0.000 0.447 372 A N -0.979 121.872 122.820 0.052 0.000 1.908 372 A HA -0.298 4.022 4.320 0.000 0.000 0.218 372 A C 2.165 179.792 177.584 0.072 0.000 1.181 372 A CA 2.224 54.287 52.037 0.045 0.000 0.627 372 A CB -0.869 18.151 19.000 0.033 0.000 0.818 372 A HN 0.616 nan 8.150 nan 0.000 0.445 373 Y N 0.719 121.002 120.300 -0.029 0.000 2.114 373 Y HA -0.166 4.384 4.550 0.000 0.000 0.282 373 Y C 2.545 178.432 175.900 -0.022 0.000 1.165 373 Y CA 1.683 59.764 58.100 -0.031 0.000 1.148 373 Y CB -0.770 37.649 38.460 -0.068 0.000 0.972 373 Y HN 0.246 nan 8.280 nan 0.000 0.504 374 G N -0.823 108.119 108.800 0.237 0.000 2.402 374 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 374 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 374 G C 1.839 176.759 174.900 0.033 0.000 1.162 374 G CA 0.863 46.040 45.100 0.128 0.000 0.777 374 G HN 0.592 nan 8.290 nan 0.000 0.539 375 A N 1.181 124.008 122.820 0.012 0.000 1.940 375 A HA 0.217 4.537 4.320 0.000 0.000 0.219 375 A C 2.782 180.354 177.584 -0.019 0.000 1.176 375 A CA 2.312 54.339 52.037 -0.016 0.000 0.631 375 A CB -0.700 18.291 19.000 -0.015 0.000 0.814 375 A HN 0.751 nan 8.150 nan 0.000 0.446 376 A N -0.698 122.112 122.820 -0.018 0.000 1.898 376 A HA 0.066 4.386 4.320 0.000 0.000 0.216 376 A C 2.219 179.783 177.584 -0.034 0.000 1.181 376 A CA 1.585 53.608 52.037 -0.022 0.000 0.620 376 A CB -0.860 18.107 19.000 -0.055 0.000 0.819 376 A HN 0.361 nan 8.150 nan 0.000 0.442 377 V N -0.002 119.878 119.914 -0.057 0.000 2.287 377 V HA -0.304 3.816 4.120 0.000 0.000 0.248 377 V C 2.777 178.773 176.094 -0.162 0.000 1.053 377 V CA 2.452 64.661 62.300 -0.153 0.000 1.027 377 V CB -0.756 31.029 31.823 -0.063 0.000 0.646 377 V HN 0.724 nan 8.190 nan 0.000 0.447 378 Q N 0.367 120.117 119.800 -0.083 0.000 2.119 378 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 378 Q C 2.085 178.041 176.000 -0.073 0.000 0.972 378 Q CA 2.013 57.772 55.803 -0.073 0.000 0.847 378 Q CB -0.564 28.140 28.738 -0.056 0.000 0.903 378 Q HN 0.596 nan 8.270 nan 0.000 0.433 379 A N 0.313 123.098 122.820 -0.058 0.000 1.902 379 A HA -0.082 4.238 4.320 0.000 0.000 0.217 379 A C 2.296 179.845 177.584 -0.060 0.000 1.181 379 A CA 1.925 53.939 52.037 -0.038 0.000 0.623 379 A CB -1.208 17.789 19.000 -0.006 0.000 0.818 379 A HN 0.531 nan 8.150 nan 0.000 0.443 380 A N -0.622 122.140 122.820 -0.096 0.000 1.898 380 A HA 0.020 4.340 4.320 0.000 0.000 0.216 380 A C 2.233 179.721 177.584 -0.160 0.000 1.181 380 A CA 1.714 53.671 52.037 -0.133 0.000 0.620 380 A CB -0.973 17.854 19.000 -0.289 0.000 0.819 380 A HN 0.387 nan 8.150 nan 0.000 0.442 381 V N 0.222 120.025 119.914 -0.184 0.000 2.287 381 V HA -0.280 3.840 4.120 0.000 0.000 0.248 381 V C 2.517 178.560 176.094 -0.085 0.000 1.053 381 V CA 2.103 64.323 62.300 -0.133 0.000 1.027 381 V CB -0.751 31.006 31.823 -0.109 0.000 0.646 381 V HN 0.581 nan 8.190 nan 0.000 0.447 382 L N -0.947 120.232 121.223 -0.073 0.000 2.275 382 L HA -0.095 4.245 4.340 0.000 0.000 0.215 382 L C 2.254 179.080 176.870 -0.073 0.000 1.119 382 L CA 0.829 55.634 54.840 -0.059 0.000 0.790 382 L CB -0.368 41.664 42.059 -0.045 0.000 0.919 382 L HN 0.324 nan 8.230 nan 0.000 0.443 383 M N -0.218 119.331 119.600 -0.084 0.000 2.618 383 M HA 0.190 4.670 4.480 0.000 0.000 0.240 383 M C 1.175 177.431 176.300 -0.072 0.000 1.123 383 M CA 0.574 55.815 55.300 -0.099 0.000 1.060 383 M CB -1.020 31.524 32.600 -0.093 0.000 1.535 383 M HN 0.277 nan 8.290 nan 0.000 0.507 384 G N 0.000 108.762 108.800 -0.063 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925