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 1ufq_1_D DATA FIRST_RESID 19 DATA SEQUENCE EPFLIGVSGG TASGKSSVCA KIVQLLGQNE VDYRQKQVVI LSQDSFYRVL DATA SEQUENCE TSEQKAKALK GQFNFDHPDA FDNELILKTL KEITEGKTVQ IPVYDFVSHS DATA SEQUENCE RKEETVTVYP ADVVLFEGIL AFYSQEVRDL FQMKLFVDTD ADTRLSRRVL DATA SEQUENCE RDISXXGRDL EQILSQYITF VKPAFEEFCL PTKKYADVII PRGADNLVAI DATA SEQUENCE NLIVQHIQDI LN 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.652 176.600 0.086 0.000 1.382 19 E CA 0.000 56.432 56.400 0.053 0.000 0.976 19 E CB 0.000 29.721 29.700 0.035 0.000 0.812 20 P HA 0.494 nan 4.420 nan 0.000 0.271 20 P C -0.840 176.558 177.300 0.163 0.000 1.218 20 P CA -0.366 62.806 63.100 0.121 0.000 0.780 20 P CB 0.142 31.896 31.700 0.091 0.000 0.901 21 F N 3.191 123.182 119.950 0.069 0.000 2.413 21 F HA 0.279 4.806 4.527 -0.000 0.000 0.359 21 F C -0.462 175.410 175.800 0.119 0.000 1.122 21 F CA -0.457 57.597 58.000 0.090 0.000 1.160 21 F CB 0.145 39.203 39.000 0.096 0.000 1.146 21 F HN 0.079 nan 8.300 nan 0.000 0.514 22 L N 7.588 128.688 121.223 -0.204 0.000 2.260 22 L HA 0.378 4.718 4.340 -0.000 0.000 0.289 22 L C -0.418 176.451 176.870 -0.002 0.000 1.057 22 L CA 0.127 54.966 54.840 -0.001 0.000 0.811 22 L CB 0.892 42.982 42.059 0.051 0.000 1.184 22 L HN 0.442 nan 8.230 nan 0.000 0.429 23 I N 3.465 124.114 120.570 0.132 0.000 2.354 23 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 23 I C 0.715 176.790 176.117 -0.070 0.000 1.007 23 I CA -0.465 60.879 61.300 0.073 0.000 1.167 23 I CB 1.432 39.524 38.000 0.154 0.000 1.320 23 I HN 0.652 nan 8.210 nan 0.000 0.458 24 G N 5.991 114.512 108.800 -0.466 0.000 2.370 24 G HA2 0.508 4.468 3.960 -0.000 0.000 0.272 24 G HA3 0.508 4.468 3.960 -0.000 0.000 0.272 24 G C -0.550 174.160 174.900 -0.317 0.000 1.208 24 G CA -0.161 44.281 45.100 -1.098 0.000 0.856 24 G HN 0.356 nan 8.290 nan 0.000 0.500 25 V N 1.574 121.270 119.914 -0.363 0.000 2.531 25 V HA 0.701 4.820 4.120 -0.000 0.000 0.301 25 V C 0.111 175.907 176.094 -0.497 0.000 1.034 25 V CA -0.645 61.494 62.300 -0.267 0.000 0.865 25 V CB 1.381 33.099 31.823 -0.175 0.000 0.995 25 V HN 0.837 nan 8.190 nan 0.000 0.424 26 S N 2.151 117.522 115.700 -0.548 0.000 2.811 26 S HA 1.028 5.498 4.470 -0.000 0.000 0.311 26 S C -0.213 173.962 174.600 -0.707 0.000 1.152 26 S CA 0.232 58.048 58.200 -0.639 0.000 0.864 26 S CB 2.035 64.712 63.200 -0.872 0.000 1.226 26 S HN 1.781 nan 8.310 nan 0.000 0.541 27 G N -0.544 107.825 108.800 -0.717 0.000 2.368 27 G HA2 0.414 4.374 3.960 -0.000 0.000 0.302 27 G HA3 0.414 4.374 3.960 -0.000 0.000 0.302 27 G C -0.241 174.567 174.900 -0.153 0.000 1.329 27 G CA -0.200 44.401 45.100 -0.831 0.000 0.935 27 G HN 1.063 nan 8.290 nan 0.000 0.590 28 G N -1.019 107.829 108.800 0.080 0.000 2.580 28 G HA2 0.578 4.538 3.960 -0.000 0.000 0.278 28 G HA3 0.578 4.538 3.960 -0.000 0.000 0.278 28 G C 0.410 175.323 174.900 0.022 0.000 1.212 28 G CA 0.556 45.766 45.100 0.184 0.000 0.939 28 G HN 1.029 nan 8.290 nan 0.000 0.513 29 T N 0.380 114.965 114.554 0.052 0.000 2.930 29 T HA 0.371 4.720 4.350 -0.000 0.000 0.306 29 T C 1.286 175.980 174.700 -0.010 0.000 1.045 29 T CA 1.234 63.355 62.100 0.035 0.000 1.134 29 T CB 1.036 69.957 68.868 0.088 0.000 0.961 29 T HN 1.836 nan 8.240 nan 0.000 0.545 30 A N 2.015 124.823 122.820 -0.019 0.000 2.847 30 A HA -0.221 4.099 4.320 -0.000 0.000 0.263 30 A C 1.774 179.328 177.584 -0.050 0.000 1.391 30 A CA 1.253 53.269 52.037 -0.034 0.000 0.866 30 A CB -2.510 16.470 19.000 -0.032 0.000 1.057 30 A HN 1.252 nan 8.150 nan 0.000 0.673 31 S N -2.304 113.359 115.700 -0.062 0.000 2.496 31 S HA 0.406 4.876 4.470 -0.000 0.000 0.224 31 S C 2.154 176.716 174.600 -0.063 0.000 0.996 31 S CA 1.438 59.597 58.200 -0.068 0.000 0.927 31 S CB 0.239 63.383 63.200 -0.095 0.000 0.774 31 S HN 2.535 nan 8.310 nan 0.000 0.524 32 G N 2.285 111.046 108.800 -0.065 0.000 2.211 32 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.201 32 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.201 32 G C 0.797 175.655 174.900 -0.071 0.000 0.997 32 G CA 0.228 45.295 45.100 -0.056 0.000 0.652 32 G HN 0.670 nan 8.290 nan 0.000 0.500 33 K N 0.681 121.018 120.400 -0.106 0.000 2.218 33 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 33 K C 2.135 178.674 176.600 -0.102 0.000 1.046 33 K CA 2.098 58.307 56.287 -0.129 0.000 0.933 33 K CB -0.281 32.102 32.500 -0.197 0.000 0.728 33 K HN 0.293 nan 8.250 nan 0.000 0.454 34 S N 1.126 116.778 115.700 -0.081 0.000 2.356 34 S HA -0.085 4.385 4.470 -0.000 0.000 0.219 34 S C 2.136 176.711 174.600 -0.041 0.000 1.036 34 S CA 1.002 59.165 58.200 -0.062 0.000 0.965 34 S CB -0.096 63.075 63.200 -0.049 0.000 0.864 34 S HN 0.622 nan 8.310 nan 0.000 0.471 35 S N 1.584 117.263 115.700 -0.035 0.000 2.399 35 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 35 S C 1.838 176.426 174.600 -0.020 0.000 1.022 35 S CA 0.924 59.110 58.200 -0.023 0.000 0.983 35 S CB -0.728 62.460 63.200 -0.021 0.000 0.803 35 S HN 0.242 nan 8.310 nan 0.000 0.480 36 V N 1.152 121.050 119.914 -0.027 0.000 2.358 36 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 36 V C 2.816 178.901 176.094 -0.013 0.000 1.047 36 V CA 1.687 63.975 62.300 -0.020 0.000 1.035 36 V CB -0.946 30.861 31.823 -0.027 0.000 0.658 36 V HN 0.675 nan 8.190 nan 0.000 0.452 37 C N -0.103 119.183 119.300 -0.024 0.000 2.466 37 C HA -0.002 4.458 4.460 -0.000 0.000 0.278 37 C C 3.071 178.060 174.990 -0.001 0.000 1.288 37 C CA 0.601 59.611 59.018 -0.013 0.000 1.722 37 C CB -1.209 26.512 27.740 -0.031 0.000 2.017 37 C HN 0.629 nan 8.230 nan 0.000 0.488 38 A N 0.322 123.138 122.820 -0.007 0.000 1.908 38 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 38 A C 2.219 179.806 177.584 0.005 0.000 1.181 38 A CA 2.015 54.052 52.037 0.000 0.000 0.627 38 A CB -0.557 18.441 19.000 -0.005 0.000 0.818 38 A HN 0.675 nan 8.150 nan 0.000 0.445 39 K N -0.610 119.791 120.400 0.003 0.000 2.217 39 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 39 K C 1.770 178.377 176.600 0.012 0.000 1.051 39 K CA 0.779 57.070 56.287 0.006 0.000 0.952 39 K CB -0.223 32.279 32.500 0.003 0.000 0.736 39 K HN 0.533 nan 8.250 nan 0.000 0.453 40 I N 0.902 121.481 120.570 0.016 0.000 2.142 40 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 40 I C 2.241 178.375 176.117 0.028 0.000 1.078 40 I CA 1.271 62.586 61.300 0.025 0.000 1.343 40 I CB -0.254 37.764 38.000 0.032 0.000 1.046 40 I HN 0.070 nan 8.210 nan 0.000 0.405 41 V N -1.368 118.563 119.914 0.028 0.000 2.515 41 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 41 V C 2.337 178.445 176.094 0.024 0.000 1.058 41 V CA 1.598 63.916 62.300 0.031 0.000 1.064 41 V CB -0.880 30.963 31.823 0.033 0.000 0.675 41 V HN 0.485 nan 8.190 nan 0.000 0.461 42 Q N 0.784 120.595 119.800 0.019 0.000 2.016 42 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 42 Q C 2.219 178.228 176.000 0.015 0.000 0.978 42 Q CA 2.338 58.150 55.803 0.015 0.000 0.833 42 Q CB -0.402 28.343 28.738 0.011 0.000 0.895 42 Q HN 0.736 nan 8.270 nan 0.000 0.427 43 L N 0.580 121.812 121.223 0.015 0.000 2.261 43 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 43 L C 2.063 178.942 176.870 0.015 0.000 1.114 43 L CA 0.501 55.350 54.840 0.014 0.000 0.777 43 L CB -0.161 41.908 42.059 0.015 0.000 0.910 43 L HN 0.181 nan 8.230 nan 0.000 0.440 44 L N -0.478 120.756 121.223 0.019 0.000 2.629 44 L HA 0.179 4.519 4.340 -0.000 0.000 0.230 44 L C 1.390 178.270 176.870 0.017 0.000 1.151 44 L CA 0.192 55.044 54.840 0.019 0.000 0.924 44 L CB -0.300 41.774 42.059 0.025 0.000 1.137 44 L HN 0.391 nan 8.230 nan 0.000 0.457 45 G N 0.087 108.897 108.800 0.015 0.000 2.258 45 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.274 45 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.274 45 G C 0.920 175.830 174.900 0.017 0.000 1.021 45 G CA 0.248 45.356 45.100 0.014 0.000 0.798 45 G HN 0.364 nan 8.290 nan 0.000 0.507 46 Q N -0.382 119.430 119.800 0.020 0.000 2.436 46 Q HA 0.037 4.377 4.340 -0.000 0.000 0.209 46 Q C 2.153 178.166 176.000 0.021 0.000 0.965 46 Q CA 0.707 56.524 55.803 0.023 0.000 0.910 46 Q CB -0.148 28.608 28.738 0.030 0.000 0.980 46 Q HN 0.679 nan 8.270 nan 0.000 0.491 47 N N 0.849 119.559 118.700 0.018 0.000 2.409 47 N HA -0.090 4.650 4.740 -0.000 0.000 0.179 47 N C 1.400 176.919 175.510 0.014 0.000 1.032 47 N CA 1.138 54.198 53.050 0.016 0.000 0.898 47 N CB 0.195 38.690 38.487 0.014 0.000 0.971 47 N HN 0.514 nan 8.380 nan 0.000 0.441 48 E N 0.488 120.697 120.200 0.013 0.000 2.445 48 E HA 0.222 4.572 4.350 -0.000 0.000 0.189 48 E C 0.220 176.828 176.600 0.013 0.000 1.069 48 E CA 0.001 56.408 56.400 0.012 0.000 0.871 48 E CB -0.217 29.489 29.700 0.010 0.000 0.991 48 E HN -0.010 nan 8.360 nan 0.000 0.481 49 V N 0.960 120.883 119.914 0.016 0.000 2.495 49 V HA 0.544 4.663 4.120 -0.000 0.000 0.298 49 V C 0.239 176.344 176.094 0.018 0.000 1.031 49 V CA -0.723 61.587 62.300 0.017 0.000 0.871 49 V CB 1.173 33.008 31.823 0.020 0.000 0.988 49 V HN 0.522 nan 8.190 nan 0.000 0.432 50 D N 1.493 121.903 120.400 0.017 0.000 2.458 50 D HA 0.360 5.000 4.640 -0.000 0.000 0.243 50 D C 1.132 177.445 176.300 0.021 0.000 1.146 50 D CA 0.567 54.578 54.000 0.017 0.000 0.877 50 D CB 0.273 41.082 40.800 0.015 0.000 1.176 50 D HN 1.150 nan 8.370 nan 0.000 0.461 51 Y N -0.593 119.720 120.300 0.022 0.000 2.617 51 Y HA 0.118 4.668 4.550 -0.000 0.000 0.284 51 Y C 2.786 178.702 175.900 0.028 0.000 1.162 51 Y CA 2.645 60.761 58.100 0.026 0.000 1.399 51 Y CB -1.294 37.182 38.460 0.025 0.000 0.962 51 Y HN 0.959 nan 8.280 nan 0.000 0.576 52 R N -1.009 119.505 120.500 0.024 0.000 2.223 52 R HA 0.292 4.632 4.340 -0.000 0.000 0.198 52 R C 1.905 178.219 176.300 0.025 0.000 0.984 52 R CA 1.599 57.713 56.100 0.024 0.000 1.018 52 R CB -1.105 29.206 30.300 0.019 0.000 0.945 52 R HN 0.998 nan 8.270 nan 0.000 0.479 53 Q N 0.708 120.522 119.800 0.024 0.000 2.246 53 Q HA 0.325 4.665 4.340 -0.000 0.000 0.222 53 Q C 0.834 176.851 176.000 0.028 0.000 0.851 53 Q CA 0.079 55.896 55.803 0.024 0.000 0.945 53 Q CB -0.099 28.651 28.738 0.020 0.000 1.122 53 Q HN 0.673 nan 8.270 nan 0.000 0.508 54 K N 1.147 121.566 120.400 0.031 0.000 2.511 54 K HA -0.072 4.248 4.320 -0.000 0.000 0.277 54 K C 0.616 177.241 176.600 0.041 0.000 1.025 54 K CA 0.463 56.771 56.287 0.035 0.000 1.112 54 K CB 0.412 32.936 32.500 0.039 0.000 0.859 54 K HN 0.515 nan 8.250 nan 0.000 0.485 55 Q N 0.921 120.745 119.800 0.041 0.000 2.297 55 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 55 Q C -0.096 175.941 176.000 0.061 0.000 0.931 55 Q CA 0.488 56.319 55.803 0.047 0.000 0.885 55 Q CB 0.709 29.469 28.738 0.037 0.000 0.991 55 Q HN 0.310 nan 8.270 nan 0.000 0.498 56 V N 1.889 121.839 119.914 0.061 0.000 2.448 56 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 56 V C -0.446 175.692 176.094 0.073 0.000 1.025 56 V CA -0.752 61.593 62.300 0.075 0.000 0.859 56 V CB 1.610 33.474 31.823 0.069 0.000 0.988 56 V HN 0.050 nan 8.190 nan 0.000 0.431 57 V N 3.408 123.376 119.914 0.089 0.000 2.914 57 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 57 V C -0.629 175.524 176.094 0.097 0.000 1.084 57 V CA -0.850 61.502 62.300 0.087 0.000 0.963 57 V CB 2.217 34.095 31.823 0.092 0.000 1.025 57 V HN 0.640 nan 8.190 nan 0.000 0.432 58 I N 3.735 124.354 120.570 0.081 0.000 2.354 58 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 58 I C -0.957 175.214 176.117 0.089 0.000 0.989 58 I CA -0.573 60.769 61.300 0.070 0.000 1.188 58 I CB 1.710 39.731 38.000 0.034 0.000 1.342 58 I HN 0.439 nan 8.210 nan 0.000 0.457 59 L N 5.424 126.713 121.223 0.109 0.000 2.362 59 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 59 L C -0.338 176.515 176.870 -0.028 0.000 0.998 59 L CA 0.062 55.004 54.840 0.171 0.000 0.820 59 L CB 1.958 44.256 42.059 0.399 0.000 1.270 59 L HN 0.473 nan 8.230 nan 0.000 0.415 60 S N 2.356 118.057 115.700 0.001 0.000 2.475 60 S HA 0.290 4.760 4.470 -0.000 0.000 0.298 60 S C 0.675 175.239 174.600 -0.061 0.000 1.119 60 S CA -0.421 57.690 58.200 -0.148 0.000 1.085 60 S CB 1.751 64.920 63.200 -0.052 0.000 1.028 60 S HN 0.722 nan 8.310 nan 0.000 0.489 61 Q N 1.610 121.218 119.800 -0.321 0.000 2.167 61 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 61 Q C 0.592 176.702 176.000 0.184 0.000 0.970 61 Q CA 1.318 57.117 55.803 -0.006 0.000 0.855 61 Q CB 0.018 28.613 28.738 -0.239 0.000 0.911 61 Q HN 0.647 nan 8.270 nan 0.000 0.438 62 D N -0.268 120.141 120.400 0.016 0.000 2.228 62 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 62 D C 1.662 177.849 176.300 -0.188 0.000 0.988 62 D CA 1.182 55.088 54.000 -0.157 0.000 0.864 62 D CB -0.048 40.783 40.800 0.050 0.000 0.928 62 D HN 0.160 nan 8.370 nan 0.000 0.469 63 S N -0.413 115.271 115.700 -0.026 0.000 2.481 63 S HA -0.040 4.429 4.470 -0.000 0.000 0.231 63 S C 0.943 175.347 174.600 -0.327 0.000 0.996 63 S CA 0.174 58.286 58.200 -0.148 0.000 0.942 63 S CB -0.086 62.985 63.200 -0.216 0.000 0.768 63 S HN 0.214 nan 8.310 nan 0.000 0.520 64 F N 0.995 120.917 119.950 -0.046 0.000 2.898 64 F HA 0.362 4.889 4.527 -0.000 0.000 0.290 64 F C -0.030 175.714 175.800 -0.092 0.000 1.195 64 F CA -1.168 56.838 58.000 0.010 0.000 1.387 64 F CB -0.532 38.556 39.000 0.145 0.000 0.976 64 F HN 0.035 nan 8.300 nan 0.000 0.510 65 Y N 1.157 121.305 120.300 -0.253 0.000 2.511 65 Y HA 0.136 4.686 4.550 -0.000 0.000 0.332 65 Y C 1.216 176.921 175.900 -0.325 0.000 1.177 65 Y CA -0.570 57.190 58.100 -0.567 0.000 1.422 65 Y CB 0.324 37.974 38.460 -1.350 0.000 1.271 65 Y HN 0.049 nan 8.280 nan 0.000 0.550 66 R N 1.664 122.209 120.500 0.075 0.000 2.570 66 R HA 0.158 4.498 4.340 -0.000 0.000 0.277 66 R C -0.828 175.594 176.300 0.203 0.000 1.039 66 R CA -0.388 55.794 56.100 0.136 0.000 1.065 66 R CB 0.398 30.778 30.300 0.133 0.000 0.964 66 R HN 0.364 nan 8.270 nan 0.000 0.428 67 V N 6.274 126.306 119.914 0.197 0.000 2.421 67 V HA 0.014 4.134 4.120 -0.000 0.000 0.271 67 V C 0.834 176.979 176.094 0.084 0.000 1.031 67 V CA 0.124 62.534 62.300 0.184 0.000 1.032 67 V CB 0.122 32.007 31.823 0.103 0.000 1.009 67 V HN 0.545 nan 8.190 nan 0.000 0.477 68 L N 5.215 126.468 121.223 0.050 0.000 2.483 68 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 68 L C 1.210 178.020 176.870 -0.099 0.000 1.220 68 L CA 0.153 54.929 54.840 -0.108 0.000 0.833 68 L CB 0.479 42.363 42.059 -0.292 0.000 1.102 68 L HN 0.793 nan 8.230 nan 0.000 0.490 69 T N -1.608 112.870 114.554 -0.125 0.000 2.810 69 T HA 0.373 4.723 4.350 -0.000 0.000 0.277 69 T C 1.291 175.923 174.700 -0.114 0.000 0.973 69 T CA -0.172 61.875 62.100 -0.089 0.000 0.949 69 T CB 1.169 69.998 68.868 -0.065 0.000 1.075 69 T HN 0.720 nan 8.240 nan 0.000 0.537 70 S N 0.274 115.926 115.700 -0.080 0.000 2.359 70 S HA -0.054 4.416 4.470 -0.000 0.000 0.223 70 S C 2.359 176.901 174.600 -0.096 0.000 1.039 70 S CA 2.366 60.520 58.200 -0.078 0.000 1.042 70 S CB -1.765 61.405 63.200 -0.050 0.000 0.915 70 S HN 1.109 nan 8.310 nan 0.000 0.439 71 E N 0.897 121.046 120.200 -0.085 0.000 2.077 71 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 71 E C 1.981 178.503 176.600 -0.130 0.000 0.989 71 E CA 1.607 57.958 56.400 -0.082 0.000 0.800 71 E CB -1.024 28.644 29.700 -0.054 0.000 0.746 71 E HN 0.905 nan 8.360 nan 0.000 0.452 72 Q N -0.343 119.338 119.800 -0.199 0.000 2.084 72 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 72 Q C 2.449 178.139 176.000 -0.516 0.000 0.978 72 Q CA 1.590 57.164 55.803 -0.383 0.000 0.844 72 Q CB -0.128 28.291 28.738 -0.532 0.000 0.898 72 Q HN 0.450 nan 8.270 nan 0.000 0.426 73 K N 0.281 120.432 120.400 -0.415 0.000 2.362 73 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 73 K C 1.889 178.350 176.600 -0.231 0.000 1.046 73 K CA 0.798 56.848 56.287 -0.396 0.000 0.952 73 K CB 0.018 32.359 32.500 -0.264 0.000 0.753 73 K HN 0.139 nan 8.250 nan 0.000 0.466 74 A N 1.591 124.312 122.820 -0.164 0.000 2.016 74 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 74 A C 2.260 179.806 177.584 -0.064 0.000 1.162 74 A CA 1.793 53.777 52.037 -0.087 0.000 0.662 74 A CB -0.417 18.545 19.000 -0.063 0.000 0.812 74 A HN 0.301 nan 8.150 nan 0.000 0.450 75 K N -0.577 119.772 120.400 -0.084 0.000 2.186 75 K HA 0.442 4.762 4.320 -0.000 0.000 0.202 75 K C 2.248 178.849 176.600 0.001 0.000 1.052 75 K CA 1.386 57.665 56.287 -0.014 0.000 0.965 75 K CB -1.077 31.446 32.500 0.039 0.000 0.746 75 K HN 0.731 nan 8.250 nan 0.000 0.457 76 A N 0.992 123.756 122.820 -0.093 0.000 1.968 76 A HA 0.318 4.638 4.320 -0.000 0.000 0.217 76 A C 2.792 180.393 177.584 0.029 0.000 1.169 76 A CA 1.879 53.901 52.037 -0.026 0.000 0.638 76 A CB -0.886 17.953 19.000 -0.268 0.000 0.812 76 A HN 0.948 nan 8.150 nan 0.000 0.446 77 L N -0.362 120.849 121.223 -0.019 0.000 1.970 77 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 77 L C 2.943 179.838 176.870 0.042 0.000 1.071 77 L CA 3.445 58.297 54.840 0.020 0.000 0.751 77 L CB -2.283 39.773 42.059 -0.004 0.000 0.889 77 L HN 0.659 nan 8.230 nan 0.000 0.432 78 K N -1.034 119.387 120.400 0.035 0.000 2.074 78 K HA 0.141 4.461 4.320 -0.000 0.000 0.209 78 K C 2.544 179.193 176.600 0.081 0.000 1.048 78 K CA 2.504 58.824 56.287 0.054 0.000 0.926 78 K CB -1.336 31.195 32.500 0.052 0.000 0.713 78 K HN 2.486 nan 8.250 nan 0.000 0.444 79 G N -1.854 106.999 108.800 0.089 0.000 2.205 79 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.180 79 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.180 79 G C 0.525 175.476 174.900 0.085 0.000 1.004 79 G CA 0.321 45.487 45.100 0.110 0.000 0.670 79 G HN 0.382 nan 8.290 nan 0.000 0.496 80 Q N -0.339 119.517 119.800 0.093 0.000 2.225 80 Q HA 0.324 4.664 4.340 -0.000 0.000 0.222 80 Q C -0.310 175.641 176.000 -0.081 0.000 0.887 80 Q CA -0.240 55.626 55.803 0.104 0.000 0.958 80 Q CB 0.174 29.032 28.738 0.200 0.000 1.058 80 Q HN 0.525 nan 8.270 nan 0.000 0.459 81 F N 2.053 121.799 119.950 -0.340 0.000 2.361 81 F HA 0.291 4.818 4.527 0.000 0.000 0.364 81 F C 0.049 175.443 175.800 -0.676 0.000 1.120 81 F CA -1.231 56.476 58.000 -0.488 0.000 1.102 81 F CB 0.631 39.285 39.000 -0.576 0.000 1.183 81 F HN -0.148 nan 8.300 nan 0.000 0.476 82 N N 5.840 123.871 118.700 -1.116 0.000 2.399 82 N HA 0.022 4.762 4.740 -0.000 0.000 0.259 82 N C 0.233 175.240 175.510 -0.838 0.000 1.160 82 N CA 0.197 52.777 53.050 -0.783 0.000 0.946 82 N CB 0.112 38.411 38.487 -0.314 0.000 1.156 82 N HN 0.574 nan 8.380 nan 0.000 0.489 83 F N 0.762 120.511 119.950 -0.334 0.000 2.811 83 F HA 0.107 4.634 4.527 -0.000 0.000 0.301 83 F C 1.425 177.275 175.800 0.082 0.000 1.151 83 F CA 0.051 57.968 58.000 -0.139 0.000 1.412 83 F CB 0.395 39.346 39.000 -0.081 0.000 1.113 83 F HN 0.364 nan 8.300 nan 0.000 0.579 84 D N -1.949 118.580 120.400 0.215 0.000 2.360 84 D HA -0.024 4.616 4.640 -0.000 0.000 0.210 84 D C 0.500 176.920 176.300 0.199 0.000 1.047 84 D CA 0.242 54.428 54.000 0.310 0.000 0.854 84 D CB -0.267 40.694 40.800 0.268 0.000 0.936 84 D HN 0.281 nan 8.370 nan 0.000 0.514 85 H N 1.756 120.790 119.070 -0.060 0.000 2.707 85 H HA 0.051 4.607 4.556 -0.000 0.000 0.359 85 H C -1.277 173.884 175.328 -0.278 0.000 1.113 85 H CA -0.973 54.894 56.048 -0.302 0.000 1.422 85 H CB 1.437 30.986 29.762 -0.355 0.000 1.443 85 H HN -0.195 nan 8.280 nan 0.000 0.591 86 P HA -0.157 nan 4.420 nan 0.000 0.223 86 P C 0.380 177.730 177.300 0.083 0.000 1.144 86 P CA 1.062 63.897 63.100 -0.443 0.000 0.783 86 P CB 0.420 31.493 31.700 -1.046 0.000 0.771 87 D N 0.214 120.793 120.400 0.299 0.000 2.224 87 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 87 D C 2.023 178.428 176.300 0.175 0.000 0.965 87 D CA 0.993 55.120 54.000 0.213 0.000 0.852 87 D CB -0.594 40.250 40.800 0.073 0.000 0.947 87 D HN 0.120 nan 8.370 nan 0.000 0.494 88 A N -0.227 122.671 122.820 0.129 0.000 2.172 88 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 88 A C 0.440 178.020 177.584 -0.007 0.000 1.154 88 A CA 0.367 52.458 52.037 0.090 0.000 0.701 88 A CB -0.380 18.585 19.000 -0.059 0.000 0.789 88 A HN 0.045 nan 8.150 nan 0.000 0.465 89 F N -0.495 119.561 119.950 0.177 0.000 2.422 89 F HA 0.304 4.831 4.527 -0.000 0.000 0.333 89 F C 0.468 176.342 175.800 0.122 0.000 1.095 89 F CA -1.244 56.834 58.000 0.129 0.000 1.038 89 F CB 1.004 40.037 39.000 0.055 0.000 1.156 89 F HN -0.043 nan 8.300 nan 0.000 0.483 90 D N 3.032 123.612 120.400 0.300 0.000 2.600 90 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 90 D C 1.363 177.772 176.300 0.182 0.000 1.119 90 D CA 0.291 54.425 54.000 0.223 0.000 1.051 90 D CB -0.308 40.632 40.800 0.234 0.000 1.106 90 D HN 0.664 nan 8.370 nan 0.000 0.491 91 N N 1.671 120.467 118.700 0.160 0.000 2.096 91 N HA -0.274 4.466 4.740 -0.000 0.000 0.195 91 N C 0.787 176.309 175.510 0.019 0.000 1.017 91 N CA 1.433 54.534 53.050 0.085 0.000 0.870 91 N CB 0.397 38.940 38.487 0.094 0.000 1.024 91 N HN 0.245 nan 8.380 nan 0.000 0.434 92 E N 0.578 120.801 120.200 0.038 0.000 2.072 92 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 92 E C 1.835 178.439 176.600 0.006 0.000 0.982 92 E CA 0.427 56.833 56.400 0.010 0.000 0.803 92 E CB -0.406 29.309 29.700 0.026 0.000 0.755 92 E HN 0.290 nan 8.360 nan 0.000 0.453 93 L N 0.715 121.976 121.223 0.064 0.000 2.083 93 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 93 L C 1.844 178.722 176.870 0.014 0.000 1.083 93 L CA 1.529 56.434 54.840 0.110 0.000 0.752 93 L CB -0.311 41.895 42.059 0.245 0.000 0.899 93 L HN 0.154 nan 8.230 nan 0.000 0.433 94 I N -1.387 119.105 120.570 -0.131 0.000 2.179 94 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 94 I C 2.352 178.229 176.117 -0.399 0.000 1.088 94 I CA 1.114 62.117 61.300 -0.495 0.000 1.357 94 I CB -0.444 37.279 38.000 -0.461 0.000 1.051 94 I HN 0.315 nan 8.210 nan 0.000 0.409 95 L N 1.341 122.409 121.223 -0.258 0.000 2.012 95 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 95 L C 2.527 179.285 176.870 -0.187 0.000 1.073 95 L CA 1.945 56.641 54.840 -0.241 0.000 0.748 95 L CB -0.796 41.164 42.059 -0.166 0.000 0.891 95 L HN 0.137 nan 8.230 nan 0.000 0.431 96 K N -1.258 119.074 120.400 -0.113 0.000 2.001 96 K HA -0.214 4.105 4.320 -0.000 0.000 0.214 96 K C 1.875 178.437 176.600 -0.063 0.000 1.050 96 K CA 2.359 58.608 56.287 -0.064 0.000 0.934 96 K CB -0.458 32.034 32.500 -0.012 0.000 0.718 96 K HN 0.422 nan 8.250 nan 0.000 0.443 97 T N 2.269 116.794 114.554 -0.049 0.000 2.720 97 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 97 T C 1.883 176.535 174.700 -0.080 0.000 1.037 97 T CA 1.582 63.678 62.100 -0.007 0.000 1.144 97 T CB -0.164 68.762 68.868 0.097 0.000 0.864 97 T HN 0.193 nan 8.240 nan 0.000 0.444 98 L N 0.281 121.379 121.223 -0.208 0.000 2.056 98 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 98 L C 2.734 179.501 176.870 -0.171 0.000 1.078 98 L CA 1.338 56.034 54.840 -0.240 0.000 0.749 98 L CB -0.463 41.334 42.059 -0.436 0.000 0.901 98 L HN 0.227 nan 8.230 nan 0.000 0.433 99 K N 0.174 120.478 120.400 -0.160 0.000 2.063 99 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 99 K C 1.981 178.538 176.600 -0.071 0.000 1.048 99 K CA 1.524 57.740 56.287 -0.118 0.000 0.928 99 K CB -0.126 32.311 32.500 -0.105 0.000 0.713 99 K HN 0.352 nan 8.250 nan 0.000 0.442 100 E N 0.685 120.855 120.200 -0.049 0.000 2.110 100 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 100 E C 1.971 178.566 176.600 -0.009 0.000 0.988 100 E CA 0.951 57.339 56.400 -0.019 0.000 0.804 100 E CB -0.058 29.642 29.700 0.001 0.000 0.745 100 E HN 0.292 nan 8.360 nan 0.000 0.458 101 I N 0.755 121.318 120.570 -0.011 0.000 2.493 101 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 101 I C 2.156 178.272 176.117 -0.000 0.000 1.160 101 I CA 0.867 62.172 61.300 0.008 0.000 1.445 101 I CB -0.255 37.758 38.000 0.021 0.000 1.086 101 I HN 0.116 nan 8.210 nan 0.000 0.433 102 T N 0.480 115.017 114.554 -0.028 0.000 2.737 102 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 102 T C 2.128 176.821 174.700 -0.013 0.000 1.038 102 T CA 1.676 63.758 62.100 -0.030 0.000 1.144 102 T CB -0.459 68.371 68.868 -0.063 0.000 0.866 102 T HN 0.581 nan 8.240 nan 0.000 0.434 103 E N 0.719 120.909 120.200 -0.016 0.000 2.510 103 E HA 0.238 4.588 4.350 -0.000 0.000 0.202 103 E C 1.755 178.357 176.600 0.005 0.000 1.072 103 E CA 1.008 57.404 56.400 -0.007 0.000 0.883 103 E CB -1.521 28.172 29.700 -0.010 0.000 0.818 103 E HN 0.720 nan 8.360 nan 0.000 0.548 104 G N -0.179 108.628 108.800 0.011 0.000 2.179 104 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 104 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 104 G C 0.673 175.586 174.900 0.022 0.000 0.977 104 G CA 0.603 45.715 45.100 0.021 0.000 0.641 104 G HN 0.618 nan 8.290 nan 0.000 0.533 105 K N 0.224 120.635 120.400 0.018 0.000 2.136 105 K HA 0.499 4.819 4.320 -0.000 0.000 0.237 105 K C 0.451 177.069 176.600 0.029 0.000 1.048 105 K CA 0.358 56.657 56.287 0.020 0.000 0.880 105 K CB 0.255 32.764 32.500 0.016 0.000 1.105 105 K HN 0.101 nan 8.250 nan 0.000 0.507 106 T N 0.318 114.890 114.554 0.031 0.000 2.867 106 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 106 T C -0.269 174.457 174.700 0.044 0.000 1.000 106 T CA -0.708 61.415 62.100 0.038 0.000 1.042 106 T CB 1.269 70.157 68.868 0.034 0.000 0.973 106 T HN 0.453 nan 8.240 nan 0.000 0.465 107 V N 1.803 121.751 119.914 0.058 0.000 3.046 107 V HA 0.848 4.968 4.120 -0.000 0.000 0.316 107 V C -0.597 175.541 176.094 0.073 0.000 1.104 107 V CA -1.287 61.056 62.300 0.073 0.000 1.006 107 V CB 2.036 33.919 31.823 0.100 0.000 1.058 107 V HN 0.640 nan 8.190 nan 0.000 0.440 108 Q N 1.986 121.831 119.800 0.074 0.000 2.425 108 Q HA 0.657 4.997 4.340 -0.000 0.000 0.254 108 Q C -1.253 174.772 176.000 0.041 0.000 1.032 108 Q CA -0.308 55.525 55.803 0.051 0.000 0.798 108 Q CB 0.987 29.746 28.738 0.036 0.000 1.210 108 Q HN 0.675 nan 8.270 nan 0.000 0.491 109 I N 6.946 127.527 120.570 0.019 0.000 2.337 109 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 109 I C -1.989 174.047 176.117 -0.135 0.000 1.046 109 I CA -2.153 59.099 61.300 -0.080 0.000 1.324 109 I CB 0.701 38.685 38.000 -0.027 0.000 1.409 109 I HN 0.461 nan 8.210 nan 0.000 0.494 110 P HA 0.098 nan 4.420 nan 0.000 0.272 110 P C -0.789 176.446 177.300 -0.108 0.000 1.223 110 P CA -0.139 62.877 63.100 -0.140 0.000 0.784 110 P CB 1.090 32.707 31.700 -0.138 0.000 0.923 111 V N 3.703 123.596 119.914 -0.035 0.000 2.357 111 V HA 0.155 4.275 4.120 -0.000 0.000 0.284 111 V C -0.102 176.017 176.094 0.042 0.000 1.018 111 V CA -0.668 61.636 62.300 0.007 0.000 0.841 111 V CB 0.518 32.342 31.823 0.002 0.000 0.991 111 V HN 0.438 nan 8.190 nan 0.000 0.437 112 Y N 2.515 122.759 120.300 -0.093 0.000 2.377 112 Y HA 0.396 4.946 4.550 -0.000 0.000 0.330 112 Y C 0.743 176.539 175.900 -0.174 0.000 1.108 112 Y CA -0.054 57.939 58.100 -0.178 0.000 1.308 112 Y CB 0.883 39.167 38.460 -0.293 0.000 1.216 112 Y HN 0.799 nan 8.280 nan 0.000 0.518 113 D N 5.883 125.892 120.400 -0.651 0.000 2.499 113 D HA 0.197 4.837 4.640 -0.000 0.000 0.225 113 D C 0.552 176.426 176.300 -0.709 0.000 1.124 113 D CA -0.473 53.247 54.000 -0.468 0.000 0.938 113 D CB -0.656 39.935 40.800 -0.348 0.000 1.014 113 D HN 0.660 nan 8.370 nan 0.000 0.517 114 F N 1.521 121.186 119.950 -0.475 0.000 2.307 114 F HA -0.050 4.477 4.527 -0.000 0.000 0.301 114 F C 2.929 178.335 175.800 -0.657 0.000 1.076 114 F CA 1.630 59.294 58.000 -0.560 0.000 1.383 114 F CB -0.217 38.584 39.000 -0.332 0.000 1.055 114 F HN 0.487 nan 8.300 nan 0.000 0.526 115 V N -0.800 118.962 119.914 -0.254 0.000 2.270 115 V HA -0.213 3.906 4.120 -0.000 0.000 0.245 115 V C 2.315 178.292 176.094 -0.196 0.000 1.043 115 V CA 2.835 65.023 62.300 -0.186 0.000 1.014 115 V CB -1.320 30.437 31.823 -0.110 0.000 0.645 115 V HN 0.293 nan 8.190 nan 0.000 0.447 116 S N -2.465 113.101 115.700 -0.224 0.000 2.528 116 S HA 0.093 4.563 4.470 -0.000 0.000 0.219 116 S C 0.967 175.507 174.600 -0.099 0.000 0.985 116 S CA 0.472 58.594 58.200 -0.131 0.000 0.914 116 S CB -0.235 62.887 63.200 -0.131 0.000 0.776 116 S HN 0.802 nan 8.310 nan 0.000 0.526 117 H N -0.302 118.569 119.070 -0.331 0.000 2.886 117 H HA -0.136 4.420 4.556 -0.000 0.000 0.294 117 H C 0.536 175.634 175.328 -0.384 0.000 1.246 117 H CA 0.764 56.587 56.048 -0.375 0.000 1.142 117 H CB -1.897 27.793 29.762 -0.119 0.000 1.358 117 H HN 0.780 nan 8.280 nan 0.000 0.406 118 S N 0.261 115.662 115.700 -0.498 0.000 2.806 118 S HA 0.809 5.279 4.470 -0.000 0.000 0.306 118 S C 0.267 174.616 174.600 -0.419 0.000 1.167 118 S CA -1.035 56.993 58.200 -0.286 0.000 0.847 118 S CB 1.903 65.008 63.200 -0.158 0.000 1.216 118 S HN 0.234 nan 8.310 nan 0.000 0.532 119 R N 1.328 121.733 120.500 -0.159 0.000 2.294 119 R HA 0.366 4.706 4.340 -0.000 0.000 0.319 119 R C -0.678 175.562 176.300 -0.099 0.000 0.984 119 R CA -0.682 55.358 56.100 -0.101 0.000 0.861 119 R CB 1.391 31.699 30.300 0.015 0.000 1.104 119 R HN 0.566 nan 8.270 nan 0.000 0.451 120 K N 1.697 122.034 120.400 -0.105 0.000 2.336 120 K HA -0.045 4.275 4.320 -0.000 0.000 0.262 120 K C 1.632 178.205 176.600 -0.046 0.000 0.992 120 K CA 0.556 56.797 56.287 -0.076 0.000 0.927 120 K CB 0.455 32.917 32.500 -0.063 0.000 0.956 120 K HN 0.743 nan 8.250 nan 0.000 0.495 121 E N 1.612 121.790 120.200 -0.037 0.000 2.204 121 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 121 E C 0.934 177.523 176.600 -0.018 0.000 0.990 121 E CA 1.711 58.096 56.400 -0.024 0.000 0.821 121 E CB -0.772 28.916 29.700 -0.021 0.000 0.750 121 E HN 0.730 nan 8.360 nan 0.000 0.477 122 E N 1.016 121.204 120.200 -0.020 0.000 2.351 122 E HA 0.413 4.763 4.350 -0.000 0.000 0.266 122 E C 0.481 177.073 176.600 -0.014 0.000 1.031 122 E CA 0.145 56.537 56.400 -0.014 0.000 0.911 122 E CB -0.336 29.356 29.700 -0.013 0.000 0.986 122 E HN 0.681 nan 8.360 nan 0.000 0.446 123 T N -2.052 112.496 114.554 -0.009 0.000 2.919 123 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 123 T C -0.183 174.514 174.700 -0.005 0.000 1.020 123 T CA -0.582 61.511 62.100 -0.012 0.000 0.994 123 T CB 1.547 70.411 68.868 -0.007 0.000 1.180 123 T HN 0.499 nan 8.240 nan 0.000 0.566 124 V N 1.290 121.201 119.914 -0.005 0.000 2.487 124 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 124 V C 0.087 176.194 176.094 0.022 0.000 1.028 124 V CA -0.766 61.539 62.300 0.008 0.000 0.860 124 V CB 1.717 33.544 31.823 0.008 0.000 0.991 124 V HN 1.132 nan 8.190 nan 0.000 0.427 125 T N 4.431 119.001 114.554 0.026 0.000 2.806 125 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 125 T C -0.190 174.536 174.700 0.045 0.000 0.966 125 T CA -0.236 61.885 62.100 0.035 0.000 1.060 125 T CB 1.330 70.215 68.868 0.028 0.000 0.927 125 T HN 0.369 nan 8.240 nan 0.000 0.485 126 V N 3.547 123.495 119.914 0.057 0.000 2.305 126 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 126 V C 0.490 176.620 176.094 0.060 0.000 1.020 126 V CA -1.132 61.208 62.300 0.066 0.000 0.811 126 V CB -0.283 31.595 31.823 0.092 0.000 1.031 126 V HN 1.059 nan 8.190 nan 0.000 0.439 127 Y N 3.848 124.178 120.300 0.050 0.000 2.597 127 Y HA 0.413 4.963 4.550 -0.000 0.000 0.336 127 Y C -1.880 174.050 175.900 0.050 0.000 1.216 127 Y CA -2.553 55.574 58.100 0.044 0.000 1.463 127 Y CB -0.611 37.871 38.460 0.037 0.000 1.303 127 Y HN 0.629 nan 8.280 nan 0.000 0.576 128 P HA 0.298 nan 4.420 nan 0.000 0.259 128 P C -0.336 176.996 177.300 0.053 0.000 1.163 128 P CA 1.274 64.403 63.100 0.049 0.000 0.760 128 P CB 0.508 32.231 31.700 0.040 0.000 0.762 129 A N 3.201 126.060 122.820 0.065 0.000 2.346 129 A HA 0.395 4.715 4.320 -0.000 0.000 0.313 129 A C 0.901 178.533 177.584 0.081 0.000 1.140 129 A CA -0.498 51.582 52.037 0.071 0.000 0.826 129 A CB 0.874 19.923 19.000 0.082 0.000 1.332 129 A HN 0.425 nan 8.150 nan 0.000 0.457 130 D N -0.682 119.768 120.400 0.082 0.000 2.162 130 D HA 0.087 4.727 4.640 -0.000 0.000 0.203 130 D C 0.028 176.415 176.300 0.145 0.000 0.967 130 D CA 1.597 55.653 54.000 0.093 0.000 0.840 130 D CB 0.352 41.192 40.800 0.066 0.000 0.972 130 D HN 0.185 nan 8.370 nan 0.000 0.482 131 V N 1.146 121.150 119.914 0.150 0.000 2.709 131 V HA 0.319 4.439 4.120 -0.000 0.000 0.308 131 V C -0.361 175.842 176.094 0.182 0.000 1.062 131 V CA -0.775 61.654 62.300 0.215 0.000 0.901 131 V CB 2.901 34.848 31.823 0.206 0.000 1.003 131 V HN -0.266 nan 8.190 nan 0.000 0.425 132 V N 5.756 125.790 119.914 0.200 0.000 2.444 132 V HA 0.490 4.610 4.120 -0.000 0.000 0.294 132 V C -0.431 175.785 176.094 0.204 0.000 1.022 132 V CA -0.493 61.916 62.300 0.183 0.000 0.850 132 V CB 1.826 33.753 31.823 0.173 0.000 0.992 132 V HN 0.655 nan 8.190 nan 0.000 0.426 133 L N 5.464 126.792 121.223 0.174 0.000 2.262 133 L HA 0.503 4.843 4.340 -0.000 0.000 0.288 133 L C -0.804 176.164 176.870 0.163 0.000 1.035 133 L CA -0.194 54.730 54.840 0.140 0.000 0.820 133 L CB 0.935 43.042 42.059 0.081 0.000 1.204 133 L HN 0.594 nan 8.230 nan 0.000 0.424 134 F N 4.252 124.222 119.950 0.035 0.000 2.388 134 F HA 0.419 4.946 4.527 -0.000 0.000 0.358 134 F C 0.064 175.800 175.800 -0.106 0.000 1.122 134 F CA -0.566 57.458 58.000 0.040 0.000 1.056 134 F CB 1.011 40.144 39.000 0.221 0.000 1.155 134 F HN 0.482 nan 8.300 nan 0.000 0.461 135 E N 4.314 124.137 120.200 -0.628 0.000 2.238 135 E HA 0.877 5.227 4.350 -0.000 0.000 0.267 135 E C -0.773 175.435 176.600 -0.653 0.000 0.887 135 E CA -1.005 55.075 56.400 -0.533 0.000 0.769 135 E CB 1.861 31.377 29.700 -0.307 0.000 1.187 135 E HN 0.833 nan 8.360 nan 0.000 0.416 136 G N 1.314 109.808 108.800 -0.510 0.000 2.579 136 G HA2 0.298 4.258 3.960 -0.000 0.000 0.292 136 G HA3 0.298 4.258 3.960 -0.000 0.000 0.292 136 G C 0.330 175.029 174.900 -0.335 0.000 1.484 136 G CA -0.473 44.384 45.100 -0.405 0.000 0.813 136 G HN 0.865 nan 8.290 nan 0.000 0.515 137 I N -1.691 118.734 120.570 -0.240 0.000 2.700 137 I HA 0.182 4.352 4.170 -0.000 0.000 0.261 137 I C 0.728 176.738 176.117 -0.178 0.000 1.219 137 I CA 1.190 62.402 61.300 -0.146 0.000 1.463 137 I CB -0.133 37.868 38.000 0.002 0.000 1.092 137 I HN 0.202 nan 8.210 nan 0.000 0.452 138 L N 0.835 121.871 121.223 -0.312 0.000 3.289 138 L HA 0.464 4.804 4.340 -0.000 0.000 0.291 138 L C 2.099 178.910 176.870 -0.099 0.000 1.279 138 L CA -0.020 54.689 54.840 -0.218 0.000 1.025 138 L CB 0.581 42.389 42.059 -0.418 0.000 1.413 138 L HN 0.118 nan 8.230 nan 0.000 0.593 139 A N 0.323 123.045 122.820 -0.163 0.000 1.940 139 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 139 A C 1.599 179.321 177.584 0.229 0.000 1.176 139 A CA 1.772 53.822 52.037 0.023 0.000 0.631 139 A CB -0.367 18.449 19.000 -0.306 0.000 0.814 139 A HN 0.384 nan 8.150 nan 0.000 0.446 140 F N -2.714 117.369 119.950 0.220 0.000 2.765 140 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 140 F C 1.647 177.529 175.800 0.136 0.000 1.111 140 F CA -0.941 57.177 58.000 0.196 0.000 1.359 140 F CB -1.128 38.032 39.000 0.266 0.000 1.097 140 F HN 0.375 nan 8.300 nan 0.000 0.577 141 Y N 0.929 121.342 120.300 0.188 0.000 2.128 141 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 141 Y C 1.706 177.627 175.900 0.036 0.000 1.154 141 Y CA 1.147 59.314 58.100 0.110 0.000 1.149 141 Y CB -0.457 38.024 38.460 0.035 0.000 0.976 141 Y HN -0.045 nan 8.280 nan 0.000 0.505 142 S N 0.191 115.897 115.700 0.010 0.000 2.523 142 S HA 0.068 4.538 4.470 -0.000 0.000 0.275 142 S C 0.964 175.466 174.600 -0.163 0.000 1.281 142 S CA -0.338 57.788 58.200 -0.123 0.000 1.050 142 S CB 1.265 64.438 63.200 -0.044 0.000 0.937 142 S HN 0.584 nan 8.310 nan 0.000 0.492 143 Q N 3.032 122.707 119.800 -0.208 0.000 2.079 143 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 143 Q C 1.501 177.388 176.000 -0.189 0.000 0.974 143 Q CA 1.902 57.572 55.803 -0.221 0.000 0.840 143 Q CB -0.060 28.561 28.738 -0.194 0.000 0.898 143 Q HN 0.904 nan 8.270 nan 0.000 0.430 144 E N -0.699 119.400 120.200 -0.168 0.000 2.110 144 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 144 E C 1.956 178.408 176.600 -0.248 0.000 0.988 144 E CA 1.382 57.674 56.400 -0.180 0.000 0.804 144 E CB 0.128 29.738 29.700 -0.151 0.000 0.745 144 E HN 0.174 nan 8.360 nan 0.000 0.458 145 V N 1.016 120.778 119.914 -0.253 0.000 2.379 145 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 145 V C 2.383 178.183 176.094 -0.491 0.000 1.044 145 V CA 1.720 63.782 62.300 -0.396 0.000 1.036 145 V CB -0.437 31.221 31.823 -0.274 0.000 0.664 145 V HN 0.210 nan 8.190 nan 0.000 0.453 146 R N 0.179 120.575 120.500 -0.174 0.000 2.120 146 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 146 R C 1.732 177.970 176.300 -0.104 0.000 1.123 146 R CA 1.749 57.860 56.100 0.018 0.000 0.975 146 R CB -0.266 29.979 30.300 -0.091 0.000 0.866 146 R HN 0.480 nan 8.270 nan 0.000 0.446 147 D N 0.506 120.784 120.400 -0.204 0.000 2.317 147 D HA -0.073 4.567 4.640 -0.000 0.000 0.211 147 D C 1.744 177.917 176.300 -0.212 0.000 0.966 147 D CA 0.614 54.510 54.000 -0.174 0.000 0.876 147 D CB 0.134 40.839 40.800 -0.158 0.000 0.927 147 D HN 0.318 nan 8.370 nan 0.000 0.519 148 L N -0.327 120.674 121.223 -0.370 0.000 2.313 148 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 148 L C 0.350 177.012 176.870 -0.348 0.000 1.119 148 L CA 0.149 54.744 54.840 -0.408 0.000 0.809 148 L CB -0.078 41.642 42.059 -0.565 0.000 0.933 148 L HN -0.139 nan 8.230 nan 0.000 0.449 149 F N 0.036 119.912 119.950 -0.124 0.000 2.443 149 F HA 0.112 4.639 4.527 0.000 0.000 0.353 149 F C 1.369 177.058 175.800 -0.185 0.000 1.101 149 F CA -0.245 57.679 58.000 -0.126 0.000 1.226 149 F CB 0.536 39.529 39.000 -0.011 0.000 1.140 149 F HN -0.101 nan 8.300 nan 0.000 0.557 150 Q N 2.061 121.783 119.800 -0.131 0.000 2.282 150 Q HA 0.256 4.596 4.340 -0.000 0.000 0.206 150 Q C -0.168 175.733 176.000 -0.165 0.000 0.878 150 Q CA 0.175 55.822 55.803 -0.261 0.000 0.944 150 Q CB 0.757 29.144 28.738 -0.586 0.000 1.100 150 Q HN 0.678 nan 8.270 nan 0.000 0.509 151 M N 0.632 120.178 119.600 -0.091 0.000 2.284 151 M HA 0.344 4.824 4.480 -0.000 0.000 0.281 151 M C -2.079 174.231 176.300 0.017 0.000 1.083 151 M CA -0.380 54.929 55.300 0.016 0.000 0.965 151 M CB 1.796 34.472 32.600 0.128 0.000 1.717 151 M HN -0.278 nan 8.290 nan 0.000 0.479 152 K N 5.410 125.804 120.400 -0.009 0.000 2.425 152 K HA 0.655 4.975 4.320 -0.000 0.000 0.259 152 K C -1.599 175.059 176.600 0.096 0.000 0.978 152 K CA -0.360 55.906 56.287 -0.035 0.000 0.883 152 K CB 1.566 33.827 32.500 -0.398 0.000 1.110 152 K HN 0.640 nan 8.250 nan 0.000 0.436 153 L N 3.888 125.279 121.223 0.280 0.000 2.322 153 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 153 L C -0.842 176.257 176.870 0.382 0.000 1.014 153 L CA -0.987 54.001 54.840 0.248 0.000 0.815 153 L CB 0.943 43.072 42.059 0.116 0.000 1.247 153 L HN 0.490 nan 8.230 nan 0.000 0.421 154 F N 3.451 123.530 119.950 0.214 0.000 2.427 154 F HA 0.492 5.019 4.527 -0.000 0.000 0.348 154 F C -0.362 175.501 175.800 0.106 0.000 1.125 154 F CA -0.737 57.385 58.000 0.203 0.000 0.989 154 F CB 1.462 40.617 39.000 0.258 0.000 1.165 154 F HN 0.044 nan 8.300 nan 0.000 0.442 155 V N 5.474 125.187 119.914 -0.335 0.000 2.356 155 V HA 0.102 4.222 4.120 -0.000 0.000 0.258 155 V C -0.389 175.642 176.094 -0.104 0.000 1.065 155 V CA -0.322 61.889 62.300 -0.149 0.000 0.935 155 V CB 0.508 32.229 31.823 -0.171 0.000 1.061 155 V HN 0.601 nan 8.190 nan 0.000 0.484 156 D N 4.208 124.752 120.400 0.240 0.000 2.313 156 D HA 0.426 5.066 4.640 -0.000 0.000 0.239 156 D C -0.248 176.164 176.300 0.188 0.000 1.142 156 D CA 0.101 54.333 54.000 0.387 0.000 0.847 156 D CB 1.027 42.077 40.800 0.417 0.000 1.082 156 D HN 0.556 nan 8.370 nan 0.000 0.480 157 T N 3.118 117.765 114.554 0.155 0.000 2.921 157 T HA 0.221 4.571 4.350 -0.000 0.000 0.297 157 T C -0.810 173.922 174.700 0.053 0.000 1.013 157 T CA -0.984 61.157 62.100 0.068 0.000 0.990 157 T CB 1.228 70.103 68.868 0.012 0.000 1.023 157 T HN 0.194 nan 8.240 nan 0.000 0.447 158 D N 1.853 122.276 120.400 0.039 0.000 2.571 158 D HA 0.135 4.775 4.640 -0.000 0.000 0.231 158 D C 1.345 177.626 176.300 -0.031 0.000 1.133 158 D CA 0.031 54.044 54.000 0.022 0.000 0.862 158 D CB 0.716 41.525 40.800 0.016 0.000 1.179 158 D HN 0.668 nan 8.370 nan 0.000 0.474 159 A N 2.915 125.709 122.820 -0.044 0.000 2.076 159 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 159 A C 1.749 179.288 177.584 -0.075 0.000 1.160 159 A CA 1.305 53.286 52.037 -0.092 0.000 0.653 159 A CB -0.148 18.832 19.000 -0.032 0.000 0.801 159 A HN 0.517 nan 8.150 nan 0.000 0.455 160 D N -0.163 120.210 120.400 -0.045 0.000 2.157 160 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 160 D C 2.118 178.373 176.300 -0.075 0.000 0.995 160 D CA 2.247 56.216 54.000 -0.051 0.000 0.860 160 D CB -0.575 40.210 40.800 -0.025 0.000 1.016 160 D HN 0.363 nan 8.370 nan 0.000 0.452 161 T N 0.695 115.216 114.554 -0.056 0.000 2.665 161 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 161 T C 2.085 176.738 174.700 -0.078 0.000 1.035 161 T CA 1.420 63.486 62.100 -0.056 0.000 1.151 161 T CB -0.227 68.620 68.868 -0.034 0.000 0.862 161 T HN 0.152 nan 8.240 nan 0.000 0.438 162 R N 0.432 120.879 120.500 -0.089 0.000 2.094 162 R HA -0.032 4.308 4.340 -0.000 0.000 0.239 162 R C 2.537 178.752 176.300 -0.142 0.000 1.137 162 R CA 1.264 57.302 56.100 -0.104 0.000 0.943 162 R CB -0.700 29.526 30.300 -0.123 0.000 0.850 162 R HN 0.295 nan 8.270 nan 0.000 0.433 163 L N 0.442 121.533 121.223 -0.220 0.000 2.012 163 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 163 L C 2.463 179.195 176.870 -0.229 0.000 1.073 163 L CA 1.961 56.581 54.840 -0.366 0.000 0.748 163 L CB -0.534 41.212 42.059 -0.523 0.000 0.891 163 L HN 0.296 nan 8.230 nan 0.000 0.431 164 S N -0.224 115.381 115.700 -0.159 0.000 2.359 164 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 164 S C 2.008 176.556 174.600 -0.086 0.000 1.035 164 S CA 1.437 59.572 58.200 -0.107 0.000 1.018 164 S CB -0.165 62.987 63.200 -0.080 0.000 0.876 164 S HN 0.473 nan 8.310 nan 0.000 0.448 165 R N 0.378 120.830 120.500 -0.080 0.000 2.081 165 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 165 R C 2.819 179.084 176.300 -0.058 0.000 1.131 165 R CA 1.382 57.446 56.100 -0.060 0.000 0.960 165 R CB -0.413 29.856 30.300 -0.052 0.000 0.856 165 R HN 0.405 nan 8.270 nan 0.000 0.436 166 R N 0.812 121.268 120.500 -0.074 0.000 2.083 166 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 166 R C 2.142 178.411 176.300 -0.052 0.000 1.137 166 R CA 1.648 57.714 56.100 -0.056 0.000 0.951 166 R CB -0.251 30.010 30.300 -0.066 0.000 0.851 166 R HN 0.077 nan 8.270 nan 0.000 0.434 167 V N 1.198 121.066 119.914 -0.076 0.000 2.261 167 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 167 V C 2.345 178.414 176.094 -0.041 0.000 1.047 167 V CA 1.395 63.661 62.300 -0.058 0.000 1.015 167 V CB -0.470 31.309 31.823 -0.073 0.000 0.642 167 V HN 0.285 nan 8.190 nan 0.000 0.446 168 L N 0.406 121.603 121.223 -0.043 0.000 2.081 168 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 168 L C 2.893 179.747 176.870 -0.027 0.000 1.080 168 L CA 2.633 57.453 54.840 -0.033 0.000 0.754 168 L CB -1.709 40.331 42.059 -0.033 0.000 0.893 168 L HN 0.475 nan 8.230 nan 0.000 0.433 169 R N -0.241 120.242 120.500 -0.028 0.000 2.061 169 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 169 R C 2.009 178.296 176.300 -0.022 0.000 1.140 169 R CA 1.771 57.857 56.100 -0.024 0.000 0.940 169 R CB -1.597 28.689 30.300 -0.023 0.000 0.839 169 R HN 0.367 nan 8.270 nan 0.000 0.429 170 D N 0.630 121.018 120.400 -0.020 0.000 2.116 170 D HA -0.098 4.542 4.640 -0.000 0.000 0.193 170 D C 1.827 178.117 176.300 -0.017 0.000 0.998 170 D CA 1.534 55.524 54.000 -0.018 0.000 0.836 170 D CB -0.167 40.628 40.800 -0.008 0.000 0.951 170 D HN 0.485 nan 8.370 nan 0.000 0.449 171 I N -0.384 120.176 120.570 -0.016 0.000 2.546 171 I HA -0.074 4.096 4.170 -0.000 0.000 0.255 171 I C 1.463 177.570 176.117 -0.015 0.000 1.163 171 I CA 0.476 61.767 61.300 -0.014 0.000 1.457 171 I CB -0.159 37.832 38.000 -0.015 0.000 1.092 171 I HN -0.004 nan 8.210 nan 0.000 0.434 176 R N 0.406 120.898 120.500 -0.013 0.000 2.577 176 R HA 0.336 4.676 4.340 -0.000 0.000 0.269 176 R C -0.722 175.578 176.300 0.000 0.000 1.084 176 R CA -0.674 55.422 56.100 -0.006 0.000 1.163 176 R CB 1.065 31.363 30.300 -0.003 0.000 1.100 176 R HN 0.222 nan 8.270 nan 0.000 0.547 177 D N 1.707 122.112 120.400 0.008 0.000 2.304 177 D HA -0.008 4.632 4.640 -0.000 0.000 0.250 177 D C 1.222 177.530 176.300 0.014 0.000 1.107 177 D CA -0.020 53.987 54.000 0.010 0.000 0.885 177 D CB 1.255 42.064 40.800 0.015 0.000 1.192 177 D HN 0.368 nan 8.370 nan 0.000 0.436 178 L N 3.745 124.973 121.223 0.009 0.000 1.990 178 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 178 L C 2.054 178.935 176.870 0.018 0.000 1.072 178 L CA 1.658 56.503 54.840 0.008 0.000 0.755 178 L CB -0.113 41.947 42.059 0.001 0.000 0.889 178 L HN 0.574 nan 8.230 nan 0.000 0.432 179 E N -0.738 119.475 120.200 0.021 0.000 2.085 179 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 179 E C 2.261 178.887 176.600 0.044 0.000 0.994 179 E CA 1.430 57.847 56.400 0.028 0.000 0.801 179 E CB -0.427 29.288 29.700 0.025 0.000 0.743 179 E HN 0.687 nan 8.360 nan 0.000 0.453 180 Q N 1.661 121.488 119.800 0.046 0.000 2.050 180 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 180 Q C 2.139 178.189 176.000 0.083 0.000 0.980 180 Q CA 1.780 57.622 55.803 0.064 0.000 0.840 180 Q CB -1.128 27.643 28.738 0.054 0.000 0.898 180 Q HN 0.383 nan 8.270 nan 0.000 0.424 181 I N 0.238 120.848 120.570 0.067 0.000 2.118 181 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 181 I C 2.565 178.753 176.117 0.118 0.000 1.070 181 I CA 1.560 62.909 61.300 0.081 0.000 1.327 181 I CB -0.293 37.732 38.000 0.041 0.000 1.034 181 I HN 0.316 nan 8.210 nan 0.000 0.405 182 L N -0.451 120.823 121.223 0.086 0.000 2.201 182 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 182 L C 2.672 179.631 176.870 0.148 0.000 1.105 182 L CA 0.901 55.806 54.840 0.108 0.000 0.775 182 L CB -0.488 41.601 42.059 0.050 0.000 0.913 182 L HN 0.225 nan 8.230 nan 0.000 0.440 183 S N -0.587 115.179 115.700 0.110 0.000 2.371 183 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 183 S C 1.974 176.638 174.600 0.108 0.000 1.029 183 S CA 1.181 59.433 58.200 0.086 0.000 0.978 183 S CB -0.007 63.233 63.200 0.068 0.000 0.833 183 S HN 0.436 nan 8.310 nan 0.000 0.466 184 Q N -0.946 118.963 119.800 0.182 0.000 2.079 184 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 184 Q C 1.912 178.059 176.000 0.245 0.000 0.974 184 Q CA 1.667 57.643 55.803 0.289 0.000 0.840 184 Q CB -0.339 28.572 28.738 0.288 0.000 0.898 184 Q HN 0.748 nan 8.270 nan 0.000 0.430 185 Y N 0.954 121.326 120.300 0.120 0.000 2.070 185 Y HA -0.284 4.266 4.550 -0.000 0.000 0.280 185 Y C 1.980 177.919 175.900 0.065 0.000 1.148 185 Y CA 1.856 60.013 58.100 0.094 0.000 1.125 185 Y CB -0.247 38.243 38.460 0.050 0.000 0.975 185 Y HN 0.140 nan 8.280 nan 0.000 0.492 186 I N -0.322 120.302 120.570 0.090 0.000 2.286 186 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 186 I C 2.190 178.225 176.117 -0.137 0.000 1.115 186 I CA 1.936 63.229 61.300 -0.011 0.000 1.392 186 I CB -1.792 36.251 38.000 0.071 0.000 1.065 186 I HN 0.311 nan 8.210 nan 0.000 0.418 187 T N 0.640 115.084 114.554 -0.184 0.000 2.809 187 T HA -0.041 4.309 4.350 -0.000 0.000 0.260 187 T C 1.607 175.997 174.700 -0.517 0.000 1.039 187 T CA 1.450 63.295 62.100 -0.425 0.000 1.141 187 T CB -0.120 68.347 68.868 -0.668 0.000 0.869 187 T HN 0.119 nan 8.240 nan 0.000 0.437 188 F N -0.197 119.735 119.950 -0.030 0.000 2.537 188 F HA 0.295 4.822 4.527 0.000 0.000 0.277 188 F C 2.254 178.030 175.800 -0.040 0.000 1.013 188 F CA -0.252 57.741 58.000 -0.012 0.000 1.332 188 F CB -0.780 38.239 39.000 0.031 0.000 1.108 188 F HN -0.137 nan 8.300 nan 0.000 0.679 189 V N 1.148 121.104 119.914 0.069 0.000 2.223 189 V HA -0.305 3.815 4.120 -0.000 0.000 0.244 189 V C 2.468 178.464 176.094 -0.163 0.000 1.045 189 V CA 2.298 64.571 62.300 -0.046 0.000 1.000 189 V CB -0.753 31.004 31.823 -0.111 0.000 0.635 189 V HN 0.268 nan 8.190 nan 0.000 0.445 190 K N 0.639 120.692 120.400 -0.579 0.000 2.015 190 K HA -0.247 4.073 4.320 -0.000 0.000 0.216 190 K C -0.045 176.541 176.600 -0.023 0.000 1.052 190 K CA 2.562 58.648 56.287 -0.334 0.000 0.937 190 K CB -1.366 30.889 32.500 -0.410 0.000 0.719 190 K HN 0.383 nan 8.250 nan 0.000 0.446 191 P HA -0.138 nan 4.420 nan 0.000 0.215 191 P C 0.898 178.223 177.300 0.041 0.000 1.153 191 P CA 2.028 65.130 63.100 0.004 0.000 0.853 191 P CB -0.063 31.636 31.700 -0.001 0.000 0.788 192 A N -1.410 121.498 122.820 0.146 0.000 1.929 192 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 192 A C 2.082 179.803 177.584 0.228 0.000 1.176 192 A CA 1.090 53.290 52.037 0.273 0.000 0.628 192 A CB -1.764 17.431 19.000 0.326 0.000 0.816 192 A HN 0.178 nan 8.150 nan 0.000 0.444 193 F N 1.048 121.042 119.950 0.074 0.000 2.146 193 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 193 F C 2.090 177.913 175.800 0.039 0.000 1.096 193 F CA 2.113 60.160 58.000 0.080 0.000 1.275 193 F CB -0.168 38.879 39.000 0.077 0.000 1.008 193 F HN 0.328 nan 8.300 nan 0.000 0.480 194 E N -0.229 119.994 120.200 0.040 0.000 2.150 194 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 194 E C 1.986 178.436 176.600 -0.251 0.000 0.985 194 E CA 1.239 57.581 56.400 -0.096 0.000 0.814 194 E CB -0.190 29.536 29.700 0.044 0.000 0.752 194 E HN 0.632 nan 8.360 nan 0.000 0.466 195 E N -0.500 119.481 120.200 -0.365 0.000 2.190 195 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 195 E C 1.071 177.214 176.600 -0.761 0.000 0.978 195 E CA 0.626 56.630 56.400 -0.658 0.000 0.839 195 E CB 0.254 29.356 29.700 -0.997 0.000 0.787 195 E HN 0.163 nan 8.360 nan 0.000 0.473 196 F N -1.096 118.768 119.950 -0.143 0.000 2.619 196 F HA 0.157 4.684 4.527 0.000 0.000 0.281 196 F C 2.190 177.925 175.800 -0.108 0.000 1.065 196 F CA -0.257 57.655 58.000 -0.147 0.000 1.304 196 F CB -0.631 38.126 39.000 -0.404 0.000 1.059 196 F HN 0.172 nan 8.300 nan 0.000 0.648 197 C N 1.034 120.312 119.300 -0.036 0.000 2.587 197 C HA 0.007 4.467 4.460 -0.000 0.000 0.282 197 C C 2.694 177.576 174.990 -0.180 0.000 1.277 197 C CA 0.605 59.567 59.018 -0.093 0.000 1.702 197 C CB -1.080 26.570 27.740 -0.149 0.000 2.113 197 C HN 0.519 nan 8.230 nan 0.000 0.490 198 L N 1.140 121.980 121.223 -0.638 0.000 2.051 198 L HA -0.127 4.213 4.340 -0.000 0.000 0.214 198 L C -0.545 176.181 176.870 -0.241 0.000 1.076 198 L CA 2.247 56.802 54.840 -0.475 0.000 0.758 198 L CB -1.618 40.121 42.059 -0.534 0.000 0.890 198 L HN 0.314 nan 8.230 nan 0.000 0.433 199 P HA -0.132 nan 4.420 nan 0.000 0.222 199 P C 1.409 178.652 177.300 -0.096 0.000 1.147 199 P CA 1.623 64.654 63.100 -0.115 0.000 0.790 199 P CB -0.161 31.509 31.700 -0.050 0.000 0.780 200 T N -3.424 111.166 114.554 0.061 0.000 3.085 200 T HA -0.030 4.320 4.350 -0.000 0.000 0.263 200 T C 1.719 176.477 174.700 0.096 0.000 1.127 200 T CA 0.468 62.719 62.100 0.251 0.000 1.103 200 T CB -0.582 68.639 68.868 0.589 0.000 0.921 200 T HN 0.085 nan 8.240 nan 0.000 0.510 201 K N 2.388 122.656 120.400 -0.220 0.000 2.218 201 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 201 K C 2.215 178.604 176.600 -0.352 0.000 1.046 201 K CA 1.545 57.475 56.287 -0.595 0.000 0.933 201 K CB -0.232 31.649 32.500 -1.032 0.000 0.728 201 K HN 0.650 nan 8.250 nan 0.000 0.454 202 K N -0.902 119.270 120.400 -0.380 0.000 2.515 202 K HA -0.147 4.173 4.320 -0.000 0.000 0.196 202 K C 0.794 177.155 176.600 -0.399 0.000 1.038 202 K CA 1.017 57.069 56.287 -0.392 0.000 0.967 202 K CB -0.074 32.156 32.500 -0.451 0.000 0.780 202 K HN 0.175 nan 8.250 nan 0.000 0.483 203 Y N 1.567 121.778 120.300 -0.149 0.000 2.490 203 Y HA 0.271 4.821 4.550 0.000 0.000 0.285 203 Y C 1.292 176.978 175.900 -0.358 0.000 1.117 203 Y CA -0.503 57.448 58.100 -0.248 0.000 1.262 203 Y CB -0.202 38.076 38.460 -0.303 0.000 1.043 203 Y HN 0.097 nan 8.280 nan 0.000 0.553 204 A N 0.857 123.575 122.820 -0.170 0.000 2.540 204 A HA 0.010 4.330 4.320 -0.000 0.000 0.239 204 A C 0.933 178.478 177.584 -0.065 0.000 1.061 204 A CA 0.224 52.190 52.037 -0.118 0.000 0.758 204 A CB 0.093 19.166 19.000 0.123 0.000 0.991 204 A HN 0.382 nan 8.150 nan 0.000 0.502 205 D N 0.555 120.926 120.400 -0.049 0.000 2.240 205 D HA 0.099 4.739 4.640 -0.000 0.000 0.206 205 D C -0.028 176.276 176.300 0.006 0.000 0.963 205 D CA 1.210 55.197 54.000 -0.022 0.000 0.863 205 D CB 0.299 41.089 40.800 -0.016 0.000 0.973 205 D HN 0.253 nan 8.370 nan 0.000 0.501 206 V N 1.588 121.523 119.914 0.034 0.000 2.686 206 V HA 0.351 4.471 4.120 -0.000 0.000 0.306 206 V C -0.403 175.754 176.094 0.104 0.000 1.065 206 V CA -0.713 61.618 62.300 0.051 0.000 0.894 206 V CB 2.827 34.670 31.823 0.034 0.000 1.004 206 V HN -0.099 nan 8.190 nan 0.000 0.424 207 I N 5.188 125.819 120.570 0.101 0.000 2.339 207 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 207 I C -0.600 175.591 176.117 0.123 0.000 0.994 207 I CA -0.355 61.039 61.300 0.158 0.000 1.191 207 I CB 1.660 39.744 38.000 0.140 0.000 1.343 207 I HN 0.440 nan 8.210 nan 0.000 0.458 208 I N 9.003 129.652 120.570 0.132 0.000 2.330 208 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 208 I C -2.147 174.023 176.117 0.087 0.000 1.025 208 I CA -1.806 59.544 61.300 0.083 0.000 1.197 208 I CB 1.234 39.266 38.000 0.053 0.000 1.358 208 I HN 0.267 nan 8.210 nan 0.000 0.467 209 P HA 0.332 nan 4.420 nan 0.000 0.278 209 P C 0.046 177.372 177.300 0.043 0.000 1.258 209 P CA -0.110 63.033 63.100 0.073 0.000 0.811 209 P CB 1.353 33.092 31.700 0.065 0.000 1.063 210 R N -0.540 119.982 120.500 0.037 0.000 3.075 210 R HA -0.272 4.068 4.340 -0.000 0.000 0.235 210 R C 1.173 177.474 176.300 0.003 0.000 0.799 210 R CA 2.015 58.125 56.100 0.017 0.000 1.783 210 R CB -2.311 27.997 30.300 0.014 0.000 1.344 210 R HN 0.984 nan 8.270 nan 0.000 0.587 211 G N -2.221 106.580 108.800 0.003 0.000 2.418 211 G HA2 0.056 4.016 3.960 -0.000 0.000 0.206 211 G HA3 0.056 4.016 3.960 -0.000 0.000 0.206 211 G C 0.587 175.482 174.900 -0.007 0.000 1.202 211 G CA 0.706 45.799 45.100 -0.011 0.000 1.061 211 G HN 0.896 nan 8.290 nan 0.000 0.563 212 A N -0.726 122.086 122.820 -0.013 0.000 1.969 212 A HA -0.186 4.134 4.320 -0.000 0.000 0.223 212 A C 1.872 179.454 177.584 -0.004 0.000 1.218 212 A CA 3.183 55.215 52.037 -0.009 0.000 0.667 212 A CB -0.761 18.232 19.000 -0.012 0.000 0.826 212 A HN 0.822 nan 8.150 nan 0.000 0.472 213 D N -0.590 119.808 120.400 -0.003 0.000 2.348 213 D HA -0.031 4.609 4.640 -0.000 0.000 0.216 213 D C 0.709 177.011 176.300 0.004 0.000 0.970 213 D CA 0.296 54.296 54.000 -0.000 0.000 0.889 213 D CB -0.267 40.532 40.800 -0.002 0.000 0.912 213 D HN 0.377 nan 8.370 nan 0.000 0.524 214 N N 1.337 120.041 118.700 0.006 0.000 2.819 214 N HA 0.011 4.751 4.740 -0.000 0.000 0.284 214 N C 1.084 176.601 175.510 0.011 0.000 1.196 214 N CA 0.007 53.063 53.050 0.011 0.000 1.114 214 N CB -0.105 38.391 38.487 0.015 0.000 1.437 214 N HN 0.199 nan 8.380 nan 0.000 0.518 215 L N 1.235 122.464 121.223 0.010 0.000 2.012 215 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 215 L C 2.064 178.942 176.870 0.014 0.000 1.073 215 L CA 0.998 55.844 54.840 0.011 0.000 0.748 215 L CB -0.406 41.658 42.059 0.009 0.000 0.891 215 L HN 0.253 nan 8.230 nan 0.000 0.431 216 V N 0.238 120.161 119.914 0.014 0.000 2.324 216 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 216 V C 2.764 178.869 176.094 0.020 0.000 1.060 216 V CA 1.985 64.294 62.300 0.016 0.000 1.042 216 V CB -1.011 30.822 31.823 0.016 0.000 0.650 216 V HN 0.514 nan 8.190 nan 0.000 0.450 217 A N 0.142 122.974 122.820 0.020 0.000 1.855 217 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 217 A C 2.161 179.759 177.584 0.024 0.000 1.191 217 A CA 1.762 53.813 52.037 0.023 0.000 0.613 217 A CB -0.495 18.520 19.000 0.025 0.000 0.829 217 A HN 0.383 nan 8.150 nan 0.000 0.442 218 I N 0.959 121.541 120.570 0.020 0.000 2.091 218 I HA -0.291 3.879 4.170 -0.000 0.000 0.239 218 I C 2.021 178.154 176.117 0.026 0.000 1.061 218 I CA 1.706 63.018 61.300 0.021 0.000 1.317 218 I CB -1.737 36.273 38.000 0.016 0.000 1.031 218 I HN 0.380 nan 8.210 nan 0.000 0.401 219 N N 0.945 119.660 118.700 0.024 0.000 2.149 219 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 219 N C 1.921 177.452 175.510 0.035 0.000 1.019 219 N CA 1.003 54.069 53.050 0.026 0.000 0.857 219 N CB -0.488 38.011 38.487 0.021 0.000 0.997 219 N HN 0.267 nan 8.380 nan 0.000 0.426 220 L N 1.140 122.384 121.223 0.035 0.000 2.012 220 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 220 L C 1.795 178.703 176.870 0.064 0.000 1.073 220 L CA 1.461 56.328 54.840 0.045 0.000 0.748 220 L CB -0.581 41.499 42.059 0.035 0.000 0.891 220 L HN -0.038 nan 8.230 nan 0.000 0.431 221 I N -0.825 119.777 120.570 0.053 0.000 2.353 221 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 221 I C 2.472 178.643 176.117 0.090 0.000 1.119 221 I CA 1.376 62.717 61.300 0.068 0.000 1.417 221 I CB -0.811 37.216 38.000 0.046 0.000 1.078 221 I HN 0.307 nan 8.210 nan 0.000 0.421 222 V N -1.177 118.774 119.914 0.063 0.000 2.427 222 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 222 V C 2.247 178.371 176.094 0.049 0.000 1.051 222 V CA 1.824 64.156 62.300 0.053 0.000 1.048 222 V CB -1.293 30.551 31.823 0.035 0.000 0.666 222 V HN 0.521 nan 8.190 nan 0.000 0.456 223 Q N -0.563 119.269 119.800 0.053 0.000 2.119 223 Q HA -0.249 4.091 4.340 -0.000 0.000 0.201 223 Q C 2.450 178.469 176.000 0.033 0.000 0.972 223 Q CA 1.688 57.512 55.803 0.035 0.000 0.847 223 Q CB -0.387 28.372 28.738 0.035 0.000 0.903 223 Q HN 0.865 nan 8.270 nan 0.000 0.433 224 H N 0.216 119.270 119.070 -0.026 0.000 2.389 224 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 224 H C 1.877 177.146 175.328 -0.100 0.000 1.081 224 H CA 1.626 57.640 56.048 -0.056 0.000 1.345 224 H CB 0.111 29.852 29.762 -0.034 0.000 1.393 224 H HN 0.338 nan 8.280 nan 0.000 0.520 225 I N 0.470 121.074 120.570 0.056 0.000 2.286 225 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 225 I C 2.794 178.874 176.117 -0.060 0.000 1.104 225 I CA 0.663 61.960 61.300 -0.006 0.000 1.397 225 I CB -0.276 37.760 38.000 0.061 0.000 1.072 225 I HN 0.200 nan 8.210 nan 0.000 0.417 226 Q N 1.038 120.817 119.800 -0.036 0.000 2.045 226 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 226 Q C 1.828 177.781 176.000 -0.079 0.000 0.991 226 Q CA 1.938 57.716 55.803 -0.041 0.000 0.851 226 Q CB -0.524 28.200 28.738 -0.023 0.000 0.911 226 Q HN 0.467 nan 8.270 nan 0.000 0.418 227 D N 0.012 120.342 120.400 -0.118 0.000 2.133 227 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 227 D C 2.014 178.211 176.300 -0.173 0.000 0.997 227 D CA 1.012 54.923 54.000 -0.149 0.000 0.840 227 D CB -0.330 40.347 40.800 -0.206 0.000 0.947 227 D HN 0.335 nan 8.370 nan 0.000 0.452 228 I N 0.121 120.549 120.570 -0.236 0.000 2.361 228 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 228 I C 1.735 177.781 176.117 -0.118 0.000 1.133 228 I CA 0.365 61.527 61.300 -0.230 0.000 1.413 228 I CB -0.033 37.764 38.000 -0.338 0.000 1.073 228 I HN -0.021 nan 8.210 nan 0.000 0.424 229 L N 0.419 121.592 121.223 -0.084 0.000 2.610 229 L HA 0.053 4.393 4.340 -0.000 0.000 0.232 229 L C 0.517 177.366 176.870 -0.035 0.000 1.149 229 L CA 1.014 55.830 54.840 -0.040 0.000 0.872 229 L CB -1.254 40.792 42.059 -0.022 0.000 0.992 229 L HN 0.260 nan 8.230 nan 0.000 0.447 230 N N 0.000 118.670 118.700 -0.050 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 230 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 230 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667