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 1fdz_1_A DATA FIRST_RESID 4 DATA SEQUENCE NLRGVMAALL TPFDQQQALD KASLRRLVQF NIQQGIDGLY VGGSTGEAFV DATA SEQUENCE QSLSEREQVL EIVAEEGKGK IKLIAHVGCV TTAESQQLAA SAKRYGFDAV DATA SEQUENCE SAVTPFYYPF SFEEHCDHYR AIIDSADGLP MVVYNIPALS GVKLTLDQIN DATA SEQUENCE TLVTLPGVGA LKQTSGDLYQ MEQIRREHPD LVLYNGYDEI FASGLLAGAD DATA SEQUENCE GGIGSTYNIM GWRYQGIVKA LKEGDIQTAQ KLQTECNKVI DLLIKTGVFR DATA SEQUENCE GLKTVLHYMD VVSVPLCRKP FGPVDEKYLP ELKALAQQLM QE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.554 175.510 0.073 0.000 1.280 4 N CA 0.000 53.078 53.050 0.047 0.000 0.885 4 N CB 0.000 38.513 38.487 0.042 0.000 1.341 5 L N 0.494 121.766 121.223 0.083 0.000 2.567 5 L HA 0.279 4.620 4.340 0.000 0.000 0.225 5 L C 1.142 178.120 176.870 0.181 0.000 1.119 5 L CA -0.134 54.798 54.840 0.154 0.000 0.871 5 L CB 0.051 42.217 42.059 0.178 0.000 1.036 5 L HN 0.077 nan 8.230 nan 0.000 0.459 6 R N 1.260 121.801 120.500 0.068 0.000 2.491 6 R HA 0.412 4.752 4.340 0.000 0.000 0.283 6 R C -0.040 176.343 176.300 0.138 0.000 1.072 6 R CA 0.982 57.100 56.100 0.029 0.000 1.048 6 R CB 0.657 30.950 30.300 -0.013 0.000 0.983 6 R HN 0.198 nan 8.270 nan 0.000 0.450 7 G N 1.311 110.237 108.800 0.211 0.000 2.362 7 G HA2 0.007 3.967 3.960 0.000 0.000 0.288 7 G HA3 0.007 3.967 3.960 0.000 0.000 0.288 7 G C -1.776 173.298 174.900 0.289 0.000 1.305 7 G CA -0.748 44.482 45.100 0.217 0.000 0.910 7 G HN 0.465 nan 8.290 nan 0.000 0.518 8 V N 1.336 121.377 119.914 0.213 0.000 2.333 8 V HA 0.667 4.787 4.120 0.000 0.000 0.274 8 V C 0.314 176.512 176.094 0.172 0.000 1.028 8 V CA 0.112 62.528 62.300 0.194 0.000 0.851 8 V CB 0.783 32.628 31.823 0.036 0.000 1.000 8 V HN 0.598 nan 8.190 nan 0.000 0.456 9 M N 4.327 124.037 119.600 0.183 0.000 2.263 9 M HA 0.643 5.123 4.480 0.000 0.000 0.295 9 M C -0.126 176.163 176.300 -0.018 0.000 1.028 9 M CA -0.469 54.872 55.300 0.068 0.000 0.921 9 M CB 2.219 34.802 32.600 -0.028 0.000 1.601 9 M HN 0.585 nan 8.290 nan 0.000 0.440 10 A N 2.314 125.153 122.820 0.031 0.000 2.409 10 A HA 0.681 5.001 4.320 0.000 0.000 0.262 10 A C 0.318 177.814 177.584 -0.147 0.000 1.113 10 A CA -0.484 51.505 52.037 -0.080 0.000 0.790 10 A CB 0.214 19.246 19.000 0.053 0.000 1.046 10 A HN 0.910 nan 8.150 nan 0.000 0.496 11 A N 3.206 125.863 122.820 -0.272 0.000 2.539 11 A HA 0.469 4.789 4.320 0.000 0.000 0.306 11 A C 0.115 177.632 177.584 -0.112 0.000 1.392 11 A CA -0.322 51.626 52.037 -0.148 0.000 1.060 11 A CB -0.610 18.248 19.000 -0.235 0.000 1.134 11 A HN 0.970 nan 8.150 nan 0.000 0.542 12 L N 3.143 124.328 121.223 -0.063 0.000 2.490 12 L HA 0.098 4.438 4.340 0.000 0.000 0.274 12 L C -0.051 176.722 176.870 -0.160 0.000 1.201 12 L CA 0.238 55.029 54.840 -0.082 0.000 0.869 12 L CB 0.262 42.292 42.059 -0.049 0.000 1.123 12 L HN 0.504 nan 8.230 nan 0.000 0.484 13 L N 3.334 124.449 121.223 -0.180 0.000 2.399 13 L HA 0.384 4.724 4.340 0.000 0.000 0.266 13 L C 0.454 177.155 176.870 -0.282 0.000 1.114 13 L CA -0.056 54.621 54.840 -0.272 0.000 0.804 13 L CB 1.119 43.041 42.059 -0.229 0.000 1.146 13 L HN 0.723 nan 8.230 nan 0.000 0.451 14 T N 2.361 116.677 114.554 -0.397 0.000 2.809 14 T HA 0.565 4.915 4.350 0.000 0.000 0.296 14 T C -2.629 171.564 174.700 -0.845 0.000 1.015 14 T CA -1.815 59.978 62.100 -0.511 0.000 0.954 14 T CB 1.245 69.851 68.868 -0.437 0.000 0.950 14 T HN 0.217 nan 8.240 nan 0.000 0.450 15 P HA 0.390 nan 4.420 nan 0.000 0.271 15 P C -1.009 175.955 177.300 -0.559 0.000 1.216 15 P CA -0.234 62.588 63.100 -0.462 0.000 0.776 15 P CB 0.223 31.786 31.700 -0.228 0.000 0.881 16 F N 0.576 120.503 119.950 -0.038 0.000 2.611 16 F HA 0.378 4.905 4.527 0.000 0.000 0.324 16 F C 0.754 176.538 175.800 -0.026 0.000 1.061 16 F CA -0.705 57.280 58.000 -0.026 0.000 0.954 16 F CB 0.742 39.733 39.000 -0.016 0.000 1.301 16 F HN 0.262 nan 8.300 nan 0.000 0.482 17 D N -0.632 119.881 120.400 0.189 0.000 2.511 17 D HA 0.153 4.793 4.640 0.000 0.000 0.276 17 D C 0.740 177.081 176.300 0.068 0.000 1.220 17 D CA -0.377 53.676 54.000 0.089 0.000 1.077 17 D CB 0.351 41.188 40.800 0.062 0.000 1.126 17 D HN 0.282 nan 8.370 nan 0.000 0.583 18 Q N -1.114 118.706 119.800 0.034 0.000 2.234 18 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 18 Q C 1.040 177.050 176.000 0.016 0.000 0.980 18 Q CA 1.424 57.238 55.803 0.018 0.000 0.869 18 Q CB -0.200 28.544 28.738 0.010 0.000 0.912 18 Q HN 0.534 nan 8.270 nan 0.000 0.436 19 Q N -0.261 119.550 119.800 0.018 0.000 2.222 19 Q HA 0.125 4.465 4.340 0.000 0.000 0.206 19 Q C -0.339 175.652 176.000 -0.015 0.000 0.877 19 Q CA -0.055 55.750 55.803 0.003 0.000 0.958 19 Q CB 0.575 29.316 28.738 0.005 0.000 1.075 19 Q HN 0.189 nan 8.270 nan 0.000 0.483 20 Q N -1.967 117.824 119.800 -0.014 0.000 2.489 20 Q HA -0.228 4.112 4.340 0.000 0.000 0.259 20 Q C -0.536 175.392 176.000 -0.120 0.000 0.934 20 Q CA 0.605 56.341 55.803 -0.112 0.000 1.131 20 Q CB -1.795 26.832 28.738 -0.184 0.000 1.472 20 Q HN 0.471 nan 8.270 nan 0.000 0.560 21 A N 0.549 123.395 122.820 0.043 0.000 2.295 21 A HA 0.658 4.978 4.320 0.000 0.000 0.318 21 A C -0.004 177.745 177.584 0.274 0.000 1.134 21 A CA -0.561 51.538 52.037 0.103 0.000 0.827 21 A CB 0.747 19.784 19.000 0.062 0.000 1.136 21 A HN 0.293 nan 8.150 nan 0.000 0.493 22 L N 0.764 122.162 121.223 0.291 0.000 2.543 22 L HA 0.150 4.491 4.340 0.000 0.000 0.285 22 L C -0.121 176.805 176.870 0.093 0.000 1.236 22 L CA 0.634 55.605 54.840 0.218 0.000 0.871 22 L CB 0.304 42.430 42.059 0.111 0.000 1.121 22 L HN 0.650 nan 8.230 nan 0.000 0.501 23 D N 3.469 123.880 120.400 0.018 0.000 2.479 23 D HA 0.170 4.810 4.640 0.000 0.000 0.247 23 D C 0.707 176.988 176.300 -0.032 0.000 1.119 23 D CA -0.298 53.701 54.000 -0.001 0.000 0.922 23 D CB 0.649 41.441 40.800 -0.013 0.000 1.014 23 D HN 0.650 nan 8.370 nan 0.000 0.510 24 K N 1.550 121.939 120.400 -0.018 0.000 2.074 24 K HA -0.176 4.144 4.320 0.000 0.000 0.209 24 K C 1.925 178.507 176.600 -0.030 0.000 1.048 24 K CA 1.500 57.770 56.287 -0.028 0.000 0.926 24 K CB 0.009 32.497 32.500 -0.020 0.000 0.713 24 K HN 0.374 nan 8.250 nan 0.000 0.444 25 A N 1.359 124.167 122.820 -0.021 0.000 1.865 25 A HA -0.202 4.118 4.320 0.000 0.000 0.217 25 A C 2.259 179.826 177.584 -0.027 0.000 1.191 25 A CA 2.150 54.175 52.037 -0.019 0.000 0.623 25 A CB -0.719 18.274 19.000 -0.012 0.000 0.826 25 A HN 0.226 nan 8.150 nan 0.000 0.444 26 S N -0.508 115.171 115.700 -0.036 0.000 2.423 26 S HA -0.022 4.448 4.470 0.000 0.000 0.231 26 S C 1.780 176.342 174.600 -0.063 0.000 1.014 26 S CA 0.880 59.049 58.200 -0.051 0.000 0.965 26 S CB -0.350 62.815 63.200 -0.059 0.000 0.785 26 S HN 0.501 nan 8.310 nan 0.000 0.495 27 L N 1.574 122.756 121.223 -0.068 0.000 1.994 27 L HA -0.130 4.210 4.340 0.000 0.000 0.208 27 L C 2.546 179.392 176.870 -0.039 0.000 1.071 27 L CA 1.557 56.353 54.840 -0.073 0.000 0.745 27 L CB -0.288 41.725 42.059 -0.076 0.000 0.892 27 L HN 0.284 nan 8.230 nan 0.000 0.431 28 R N -0.709 119.773 120.500 -0.030 0.000 2.081 28 R HA -0.205 4.135 4.340 0.000 0.000 0.235 28 R C 2.368 178.671 176.300 0.004 0.000 1.131 28 R CA 1.402 57.493 56.100 -0.015 0.000 0.960 28 R CB -0.386 29.904 30.300 -0.017 0.000 0.856 28 R HN 0.362 nan 8.270 nan 0.000 0.436 29 R N 0.624 121.122 120.500 -0.002 0.000 2.081 29 R HA -0.142 4.198 4.340 0.000 0.000 0.235 29 R C 2.225 178.551 176.300 0.043 0.000 1.131 29 R CA 1.181 57.288 56.100 0.011 0.000 0.960 29 R CB -0.257 30.030 30.300 -0.021 0.000 0.856 29 R HN 0.095 nan 8.270 nan 0.000 0.436 30 L N 0.379 121.612 121.223 0.017 0.000 2.093 30 L HA -0.100 4.240 4.340 0.000 0.000 0.208 30 L C 1.946 178.889 176.870 0.122 0.000 1.085 30 L CA 1.399 56.276 54.840 0.060 0.000 0.755 30 L CB -0.306 41.748 42.059 -0.008 0.000 0.904 30 L HN -0.055 nan 8.230 nan 0.000 0.435 31 V N -0.359 119.592 119.914 0.062 0.000 2.223 31 V HA -0.302 3.818 4.120 0.000 0.000 0.244 31 V C 2.674 178.811 176.094 0.072 0.000 1.045 31 V CA 1.850 64.180 62.300 0.051 0.000 1.000 31 V CB -0.752 31.079 31.823 0.013 0.000 0.635 31 V HN 0.477 nan 8.190 nan 0.000 0.445 32 Q N -0.832 119.011 119.800 0.071 0.000 2.112 32 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 32 Q C 2.066 178.135 176.000 0.115 0.000 0.987 32 Q CA 2.091 57.937 55.803 0.072 0.000 0.858 32 Q CB -0.763 28.013 28.738 0.063 0.000 0.905 32 Q HN 0.686 nan 8.270 nan 0.000 0.420 33 F N 2.158 122.115 119.950 0.011 0.000 2.102 33 F HA -0.174 4.353 4.527 0.000 0.000 0.298 33 F C 1.917 177.746 175.800 0.048 0.000 1.105 33 F CA 1.321 59.337 58.000 0.027 0.000 1.239 33 F CB -0.345 38.672 39.000 0.029 0.000 0.991 33 F HN 0.082 nan 8.300 nan 0.000 0.474 34 N N 0.954 119.706 118.700 0.087 0.000 2.069 34 N HA -0.206 4.534 4.740 0.000 0.000 0.191 34 N C 2.125 177.604 175.510 -0.051 0.000 1.031 34 N CA 1.995 55.037 53.050 -0.012 0.000 0.852 34 N CB -0.368 38.167 38.487 0.079 0.000 1.018 34 N HN 0.369 nan 8.380 nan 0.000 0.423 35 I N 1.691 122.253 120.570 -0.014 0.000 2.127 35 I HA -0.291 3.879 4.170 0.000 0.000 0.241 35 I C 2.101 178.191 176.117 -0.044 0.000 1.075 35 I CA 1.302 62.591 61.300 -0.017 0.000 1.334 35 I CB -0.370 37.628 38.000 -0.004 0.000 1.040 35 I HN 0.162 nan 8.210 nan 0.000 0.405 36 Q N -0.002 119.758 119.800 -0.067 0.000 2.439 36 Q HA -0.241 4.099 4.340 0.000 0.000 0.211 36 Q C 1.820 177.739 176.000 -0.136 0.000 0.978 36 Q CA 0.822 56.573 55.803 -0.088 0.000 0.897 36 Q CB -0.108 28.587 28.738 -0.073 0.000 0.956 36 Q HN 0.539 nan 8.270 nan 0.000 0.483 37 Q N -0.375 119.324 119.800 -0.168 0.000 2.320 37 Q HA 0.079 4.420 4.340 0.000 0.000 0.201 37 Q C 0.318 176.313 176.000 -0.009 0.000 0.910 37 Q CA 0.254 55.985 55.803 -0.120 0.000 0.946 37 Q CB 0.350 28.981 28.738 -0.179 0.000 1.062 37 Q HN 0.444 nan 8.270 nan 0.000 0.503 38 G N 1.856 110.644 108.800 -0.020 0.000 2.273 38 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 38 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 38 G C -0.123 174.793 174.900 0.027 0.000 1.047 38 G CA 0.392 45.497 45.100 0.008 0.000 0.869 38 G HN 0.400 nan 8.290 nan 0.000 0.502 39 I N -0.153 120.431 120.570 0.023 0.000 2.662 39 I HA 0.382 4.552 4.170 0.000 0.000 0.291 39 I C 1.176 177.320 176.117 0.044 0.000 1.046 39 I CA -0.819 60.504 61.300 0.039 0.000 1.361 39 I CB 0.897 38.927 38.000 0.049 0.000 1.429 39 I HN 0.108 nan 8.210 nan 0.000 0.558 40 D N 3.823 124.261 120.400 0.062 0.000 2.224 40 D HA 0.173 4.813 4.640 0.000 0.000 0.205 40 D C 0.610 176.947 176.300 0.062 0.000 0.965 40 D CA 1.212 55.253 54.000 0.067 0.000 0.852 40 D CB -0.007 40.850 40.800 0.095 0.000 0.947 40 D HN 0.671 nan 8.370 nan 0.000 0.494 41 G N -1.321 107.515 108.800 0.060 0.000 2.430 41 G HA2 0.508 4.468 3.960 0.000 0.000 0.300 41 G HA3 0.508 4.468 3.960 0.000 0.000 0.300 41 G C -1.936 172.993 174.900 0.048 0.000 1.330 41 G CA -0.872 44.258 45.100 0.051 0.000 0.813 41 G HN 0.030 nan 8.290 nan 0.000 0.487 42 L N -0.161 121.095 121.223 0.055 0.000 2.370 42 L HA 0.571 4.911 4.340 0.000 0.000 0.266 42 L C -1.432 175.511 176.870 0.121 0.000 1.002 42 L CA -1.030 53.848 54.840 0.064 0.000 0.818 42 L CB 2.580 44.671 42.059 0.053 0.000 1.325 42 L HN 0.634 nan 8.230 nan 0.000 0.418 43 Y N 3.007 123.260 120.300 -0.079 0.000 2.334 43 Y HA 0.593 5.143 4.550 0.000 0.000 0.336 43 Y C -0.643 175.215 175.900 -0.069 0.000 0.960 43 Y CA -0.773 57.268 58.100 -0.099 0.000 1.164 43 Y CB 1.638 39.958 38.460 -0.235 0.000 1.155 43 Y HN 0.263 nan 8.280 nan 0.000 0.478 44 V N 4.671 124.463 119.914 -0.203 0.000 2.715 44 V HA 0.858 4.978 4.120 0.000 0.000 0.310 44 V C 0.395 176.320 176.094 -0.282 0.000 1.054 44 V CA -0.004 62.195 62.300 -0.169 0.000 0.928 44 V CB 1.308 33.131 31.823 0.000 0.000 1.007 44 V HN 1.301 nan 8.190 nan 0.000 0.437 45 G N 2.920 111.599 108.800 -0.202 0.000 2.148 45 G HA2 -0.108 3.852 3.960 0.000 0.000 0.254 45 G HA3 -0.108 3.852 3.960 0.000 0.000 0.254 45 G C 0.678 175.505 174.900 -0.123 0.000 0.981 45 G CA 0.446 45.451 45.100 -0.158 0.000 0.670 45 G HN 1.837 nan 8.290 nan 0.000 0.528 46 G N -0.465 108.186 108.800 -0.249 0.000 2.508 46 G HA2 0.527 4.487 3.960 0.000 0.000 0.278 46 G HA3 0.527 4.487 3.960 0.000 0.000 0.278 46 G C 1.318 176.091 174.900 -0.212 0.000 1.389 46 G CA 0.938 45.848 45.100 -0.317 0.000 1.050 46 G HN 0.638 nan 8.290 nan 0.000 0.522 47 S N -0.780 114.928 115.700 0.014 0.000 2.370 47 S HA -0.161 4.309 4.470 0.000 0.000 0.226 47 S C 2.533 177.158 174.600 0.041 0.000 1.033 47 S CA 1.978 60.313 58.200 0.224 0.000 1.011 47 S CB -0.501 62.957 63.200 0.430 0.000 0.852 47 S HN 0.617 nan 8.310 nan 0.000 0.457 48 T N 1.424 115.887 114.554 -0.152 0.000 2.788 48 T HA -0.044 4.306 4.350 0.000 0.000 0.268 48 T C 1.816 176.028 174.700 -0.815 0.000 1.044 48 T CA 1.281 62.954 62.100 -0.711 0.000 1.139 48 T CB -0.579 68.090 68.868 -0.332 0.000 0.867 48 T HN 0.555 nan 8.240 nan 0.000 0.454 49 G N 0.384 108.937 108.800 -0.411 0.000 3.061 49 G HA2 0.098 4.058 3.960 0.000 0.000 0.208 49 G HA3 0.098 4.058 3.960 0.000 0.000 0.208 49 G C 0.248 175.011 174.900 -0.228 0.000 1.175 49 G CA -0.044 44.862 45.100 -0.324 0.000 0.812 49 G HN 0.598 nan 8.290 nan 0.000 0.523 50 E N -1.775 118.304 120.200 -0.201 0.000 2.722 50 E HA -0.329 4.021 4.350 0.000 0.000 0.265 50 E C 1.836 178.474 176.600 0.063 0.000 1.081 50 E CA 0.095 56.546 56.400 0.085 0.000 0.781 50 E CB -1.331 28.522 29.700 0.254 0.000 1.372 50 E HN 0.532 nan 8.360 nan 0.000 0.423 51 A N -0.034 122.692 122.820 -0.157 0.000 1.917 51 A HA -0.190 4.130 4.320 0.000 0.000 0.219 51 A C 1.489 178.939 177.584 -0.224 0.000 1.182 51 A CA 1.822 53.696 52.037 -0.272 0.000 0.633 51 A CB -0.523 18.180 19.000 -0.495 0.000 0.819 51 A HN 0.321 nan 8.150 nan 0.000 0.448 52 F N -1.338 118.743 119.950 0.218 0.000 2.771 52 F HA 0.106 4.633 4.527 0.000 0.000 0.299 52 F C 1.672 177.571 175.800 0.165 0.000 1.177 52 F CA 0.360 58.491 58.000 0.219 0.000 1.450 52 F CB -0.210 38.938 39.000 0.246 0.000 1.114 52 F HN 0.068 nan 8.300 nan 0.000 0.587 53 V N -0.959 119.092 119.914 0.229 0.000 3.427 53 V HA 0.175 4.295 4.120 0.000 0.000 0.305 53 V C 0.404 176.558 176.094 0.099 0.000 1.412 53 V CA 0.243 62.646 62.300 0.171 0.000 1.086 53 V CB -0.090 31.866 31.823 0.223 0.000 0.964 53 V HN 0.185 nan 8.190 nan 0.000 0.439 54 Q N -0.136 119.723 119.800 0.099 0.000 2.418 54 Q HA 0.590 4.930 4.340 0.000 0.000 0.276 54 Q C -0.165 175.872 176.000 0.062 0.000 1.081 54 Q CA -0.350 55.498 55.803 0.074 0.000 0.864 54 Q CB 2.194 30.982 28.738 0.083 0.000 1.384 54 Q HN 0.433 nan 8.270 nan 0.000 0.467 55 S N -0.651 115.077 115.700 0.047 0.000 2.681 55 S HA 0.392 4.863 4.470 0.000 0.000 0.299 55 S C 1.007 175.625 174.600 0.030 0.000 1.113 55 S CA -0.746 57.477 58.200 0.038 0.000 1.013 55 S CB 0.598 63.815 63.200 0.028 0.000 1.076 55 S HN 0.674 nan 8.310 nan 0.000 0.534 56 L N 1.480 122.717 121.223 0.023 0.000 1.990 56 L HA -0.175 4.165 4.340 0.000 0.000 0.213 56 L C 2.969 179.848 176.870 0.014 0.000 1.072 56 L CA 2.004 56.850 54.840 0.010 0.000 0.755 56 L CB -1.219 40.841 42.059 0.002 0.000 0.889 56 L HN 0.940 nan 8.230 nan 0.000 0.432 57 S N -0.805 114.907 115.700 0.020 0.000 2.399 57 S HA -0.188 4.282 4.470 0.000 0.000 0.231 57 S C 1.680 176.298 174.600 0.030 0.000 1.022 57 S CA 1.125 59.342 58.200 0.028 0.000 0.983 57 S CB -0.357 62.858 63.200 0.025 0.000 0.803 57 S HN 0.469 nan 8.310 nan 0.000 0.480 58 E N 1.352 121.570 120.200 0.031 0.000 2.072 58 E HA -0.051 4.299 4.350 0.000 0.000 0.191 58 E C 2.452 179.070 176.600 0.030 0.000 0.985 58 E CA 0.795 57.220 56.400 0.040 0.000 0.801 58 E CB -0.096 29.639 29.700 0.059 0.000 0.750 58 E HN 0.515 nan 8.360 nan 0.000 0.452 59 R N 0.737 121.247 120.500 0.016 0.000 2.092 59 R HA -0.107 4.233 4.340 0.000 0.000 0.231 59 R C 2.174 178.471 176.300 -0.006 0.000 1.119 59 R CA 1.062 57.155 56.100 -0.012 0.000 0.970 59 R CB -0.097 30.182 30.300 -0.034 0.000 0.864 59 R HN 0.212 nan 8.270 nan 0.000 0.440 60 E N 0.677 120.895 120.200 0.031 0.000 2.072 60 E HA -0.245 4.106 4.350 0.000 0.000 0.191 60 E C 2.080 178.710 176.600 0.050 0.000 0.985 60 E CA 0.974 57.441 56.400 0.112 0.000 0.801 60 E CB 0.022 29.809 29.700 0.146 0.000 0.750 60 E HN 0.325 nan 8.360 nan 0.000 0.452 61 Q N 0.794 120.600 119.800 0.009 0.000 2.030 61 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 61 Q C 2.274 178.237 176.000 -0.062 0.000 0.986 61 Q CA 1.808 57.589 55.803 -0.037 0.000 0.843 61 Q CB 0.000 28.733 28.738 -0.009 0.000 0.904 61 Q HN 0.116 nan 8.270 nan 0.000 0.420 62 V N 1.220 121.114 119.914 -0.034 0.000 2.252 62 V HA -0.332 3.788 4.120 0.000 0.000 0.249 62 V C 2.452 178.538 176.094 -0.013 0.000 1.056 62 V CA 1.996 64.274 62.300 -0.037 0.000 1.022 62 V CB -0.682 31.115 31.823 -0.044 0.000 0.641 62 V HN 0.426 nan 8.190 nan 0.000 0.445 63 L N -0.247 120.975 121.223 -0.001 0.000 2.013 63 L HA -0.288 4.052 4.340 0.000 0.000 0.212 63 L C 2.640 179.592 176.870 0.136 0.000 1.073 63 L CA 2.411 57.315 54.840 0.106 0.000 0.753 63 L CB -0.650 41.423 42.059 0.023 0.000 0.890 63 L HN 0.477 nan 8.230 nan 0.000 0.432 64 E N 0.596 120.612 120.200 -0.306 0.000 2.110 64 E HA -0.218 4.132 4.350 0.000 0.000 0.193 64 E C 2.281 178.726 176.600 -0.257 0.000 0.988 64 E CA 1.134 57.152 56.400 -0.638 0.000 0.804 64 E CB -0.021 29.131 29.700 -0.913 0.000 0.745 64 E HN 0.486 nan 8.360 nan 0.000 0.458 65 I N 0.709 121.191 120.570 -0.147 0.000 2.315 65 I HA -0.193 3.977 4.170 0.000 0.000 0.248 65 I C 2.612 178.692 176.117 -0.061 0.000 1.117 65 I CA 0.838 62.083 61.300 -0.091 0.000 1.404 65 I CB -0.173 37.787 38.000 -0.067 0.000 1.071 65 I HN 0.172 nan 8.210 nan 0.000 0.419 66 V N 0.517 120.420 119.914 -0.018 0.000 2.667 66 V HA -0.098 4.022 4.120 0.000 0.000 0.252 66 V C 2.510 178.543 176.094 -0.101 0.000 1.065 66 V CA 1.639 63.929 62.300 -0.018 0.000 1.083 66 V CB -0.286 31.557 31.823 0.034 0.000 0.692 66 V HN 0.320 nan 8.190 nan 0.000 0.468 67 A N 0.352 123.090 122.820 -0.136 0.000 1.877 67 A HA -0.229 4.092 4.320 0.000 0.000 0.216 67 A C 2.005 179.483 177.584 -0.176 0.000 1.186 67 A CA 2.047 53.892 52.037 -0.320 0.000 0.620 67 A CB -0.704 18.176 19.000 -0.200 0.000 0.822 67 A HN 0.711 nan 8.150 nan 0.000 0.443 68 E N -0.346 119.785 120.200 -0.115 0.000 2.021 68 E HA -0.222 4.128 4.350 0.000 0.000 0.200 68 E C 2.083 178.639 176.600 -0.072 0.000 1.015 68 E CA 1.365 57.716 56.400 -0.082 0.000 0.824 68 E CB -0.247 29.411 29.700 -0.071 0.000 0.762 68 E HN 0.508 nan 8.360 nan 0.000 0.454 69 E N 0.066 120.226 120.200 -0.066 0.000 2.085 69 E HA -0.155 4.195 4.350 0.000 0.000 0.194 69 E C 2.209 178.775 176.600 -0.057 0.000 0.994 69 E CA 1.283 57.654 56.400 -0.049 0.000 0.801 69 E CB -0.601 29.078 29.700 -0.036 0.000 0.743 69 E HN 0.395 nan 8.360 nan 0.000 0.453 70 G N 1.303 110.051 108.800 -0.087 0.000 2.559 70 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 70 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 70 G C 0.908 175.751 174.900 -0.096 0.000 1.126 70 G CA -0.099 44.942 45.100 -0.100 0.000 0.778 70 G HN 0.108 nan 8.290 nan 0.000 0.543 71 K N 1.123 121.470 120.400 -0.089 0.000 4.444 71 K HA -0.203 4.117 4.320 0.000 0.000 0.268 71 K C 1.361 177.927 176.600 -0.058 0.000 0.708 71 K CA 0.748 56.994 56.287 -0.068 0.000 0.558 71 K CB -1.472 31.001 32.500 -0.045 0.000 2.122 71 K HN 0.648 nan 8.250 nan 0.000 0.395 72 G N 1.285 110.041 108.800 -0.073 0.000 2.379 72 G HA2 -0.335 3.625 3.960 0.000 0.000 0.297 72 G HA3 -0.335 3.625 3.960 0.000 0.000 0.297 72 G C 0.744 175.624 174.900 -0.033 0.000 1.004 72 G CA 1.150 46.220 45.100 -0.051 0.000 0.921 72 G HN 0.660 nan 8.290 nan 0.000 0.511 73 K N -0.812 119.566 120.400 -0.036 0.000 2.242 73 K HA 0.377 4.698 4.320 0.000 0.000 0.200 73 K C 1.489 178.080 176.600 -0.016 0.000 1.050 73 K CA 1.234 57.507 56.287 -0.023 0.000 0.981 73 K CB 0.337 32.822 32.500 -0.024 0.000 0.795 73 K HN 0.773 nan 8.250 nan 0.000 0.477 74 I N -3.025 117.532 120.570 -0.022 0.000 3.264 74 I HA 0.433 4.603 4.170 0.000 0.000 0.315 74 I C -1.048 175.063 176.117 -0.009 0.000 1.154 74 I CA -1.488 59.808 61.300 -0.006 0.000 0.962 74 I CB 1.462 39.462 38.000 0.001 0.000 1.265 74 I HN -0.371 nan 8.210 nan 0.000 0.463 75 K N 1.902 122.313 120.400 0.018 0.000 2.270 75 K HA 0.506 4.826 4.320 0.000 0.000 0.276 75 K C -1.110 175.508 176.600 0.031 0.000 1.023 75 K CA -0.348 55.959 56.287 0.034 0.000 0.955 75 K CB 0.982 33.526 32.500 0.073 0.000 0.975 75 K HN 0.398 nan 8.250 nan 0.000 0.471 76 L N 4.706 125.946 121.223 0.028 0.000 2.349 76 L HA 0.496 4.836 4.340 0.000 0.000 0.278 76 L C -0.492 176.526 176.870 0.246 0.000 0.996 76 L CA -0.246 54.625 54.840 0.052 0.000 0.825 76 L CB 1.245 43.147 42.059 -0.261 0.000 1.243 76 L HN 0.462 nan 8.230 nan 0.000 0.412 77 I N 3.040 123.786 120.570 0.294 0.000 2.436 77 I HA 0.645 4.815 4.170 0.000 0.000 0.289 77 I C -0.122 176.054 176.117 0.098 0.000 1.010 77 I CA -0.771 60.675 61.300 0.243 0.000 1.098 77 I CB 2.076 40.225 38.000 0.249 0.000 1.266 77 I HN 0.654 nan 8.210 nan 0.000 0.434 78 A N 4.375 127.153 122.820 -0.069 0.000 2.253 78 A HA 0.367 4.687 4.320 0.000 0.000 0.316 78 A C -0.586 176.783 177.584 -0.359 0.000 1.327 78 A CA -0.367 51.426 52.037 -0.407 0.000 0.917 78 A CB -0.166 18.372 19.000 -0.770 0.000 1.162 78 A HN 0.796 nan 8.150 nan 0.000 0.535 79 H N 2.711 121.448 119.070 -0.555 0.000 3.015 79 H HA 0.348 4.904 4.556 0.000 0.000 0.268 79 H C 0.246 175.443 175.328 -0.218 0.000 1.113 79 H CA 0.242 56.047 56.048 -0.406 0.000 1.479 79 H CB 0.838 30.282 29.762 -0.531 0.000 1.493 79 H HN 0.218 nan 8.280 nan 0.000 0.486 80 V N 4.242 123.811 119.914 -0.575 0.000 3.644 80 V HA 0.218 4.338 4.120 0.000 0.000 0.267 80 V C 1.476 177.337 176.094 -0.389 0.000 1.277 80 V CA 0.763 62.821 62.300 -0.404 0.000 1.096 80 V CB -0.020 31.645 31.823 -0.264 0.000 0.828 80 V HN 0.987 nan 8.190 nan 0.000 0.446 81 G N -0.497 107.942 108.800 -0.601 0.000 2.441 81 G HA2 0.336 4.296 3.960 0.000 0.000 0.243 81 G HA3 0.336 4.296 3.960 0.000 0.000 0.243 81 G C -0.392 174.621 174.900 0.188 0.000 1.281 81 G CA 0.223 45.246 45.100 -0.128 0.000 0.854 81 G HN 0.410 nan 8.290 nan 0.000 0.560 82 C N 0.509 119.929 119.300 0.201 0.000 3.318 82 C HA 0.385 4.845 4.460 0.000 0.000 0.329 82 C C 1.680 176.680 174.990 0.015 0.000 1.449 82 C CA -0.543 58.607 59.018 0.220 0.000 1.397 82 C CB 1.317 29.126 27.740 0.115 0.000 1.810 82 C HN 0.528 nan 8.230 nan 0.000 0.449 83 V N 0.826 120.634 119.914 -0.177 0.000 2.427 83 V HA -0.079 4.041 4.120 0.000 0.000 0.248 83 V C 1.150 177.159 176.094 -0.140 0.000 1.051 83 V CA 1.815 63.932 62.300 -0.306 0.000 1.048 83 V CB -0.774 30.855 31.823 -0.325 0.000 0.666 83 V HN 0.974 nan 8.190 nan 0.000 0.456 84 T N 0.462 114.990 114.554 -0.044 0.000 2.870 84 T HA 0.121 4.471 4.350 0.000 0.000 0.300 84 T C 1.288 175.995 174.700 0.012 0.000 0.989 84 T CA 0.302 62.388 62.100 -0.023 0.000 1.139 84 T CB 1.382 70.241 68.868 -0.016 0.000 0.920 84 T HN 0.354 nan 8.240 nan 0.000 0.537 85 T N 2.878 117.423 114.554 -0.016 0.000 2.737 85 T HA -0.070 4.280 4.350 0.000 0.000 0.265 85 T C 2.453 177.062 174.700 -0.151 0.000 1.038 85 T CA 1.072 63.093 62.100 -0.131 0.000 1.144 85 T CB -0.418 68.360 68.868 -0.150 0.000 0.866 85 T HN 0.723 nan 8.240 nan 0.000 0.434 86 A N 1.778 124.538 122.820 -0.100 0.000 1.917 86 A HA -0.208 4.112 4.320 0.000 0.000 0.219 86 A C 2.204 179.740 177.584 -0.080 0.000 1.182 86 A CA 1.827 53.811 52.037 -0.088 0.000 0.633 86 A CB -0.603 18.359 19.000 -0.064 0.000 0.819 86 A HN 0.596 nan 8.150 nan 0.000 0.448 87 E N -0.276 119.887 120.200 -0.061 0.000 2.072 87 E HA -0.103 4.247 4.350 0.000 0.000 0.191 87 E C 2.300 178.856 176.600 -0.073 0.000 0.985 87 E CA 1.229 57.600 56.400 -0.048 0.000 0.801 87 E CB -0.157 29.534 29.700 -0.016 0.000 0.750 87 E HN 0.606 nan 8.360 nan 0.000 0.452 88 S N 1.148 116.790 115.700 -0.096 0.000 2.382 88 S HA -0.180 4.290 4.470 0.000 0.000 0.228 88 S C 1.931 176.430 174.600 -0.168 0.000 1.027 88 S CA 0.975 59.088 58.200 -0.144 0.000 0.991 88 S CB -0.149 62.925 63.200 -0.211 0.000 0.823 88 S HN 0.278 nan 8.310 nan 0.000 0.469 89 Q N 0.988 120.689 119.800 -0.165 0.000 2.020 89 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 89 Q C 2.436 178.361 176.000 -0.125 0.000 0.982 89 Q CA 1.257 56.972 55.803 -0.148 0.000 0.838 89 Q CB -0.317 28.340 28.738 -0.135 0.000 0.899 89 Q HN 0.590 nan 8.270 nan 0.000 0.423 90 Q N 0.386 120.122 119.800 -0.107 0.000 2.077 90 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 90 Q C 2.034 177.964 176.000 -0.117 0.000 0.989 90 Q CA 1.163 56.908 55.803 -0.097 0.000 0.853 90 Q CB 0.033 28.728 28.738 -0.072 0.000 0.907 90 Q HN 0.226 nan 8.270 nan 0.000 0.418 91 L N 0.331 121.482 121.223 -0.120 0.000 2.046 91 L HA -0.108 4.232 4.340 0.000 0.000 0.208 91 L C 2.397 179.156 176.870 -0.184 0.000 1.077 91 L CA 2.033 56.787 54.840 -0.144 0.000 0.747 91 L CB -1.352 40.621 42.059 -0.144 0.000 0.896 91 L HN 0.301 nan 8.230 nan 0.000 0.432 92 A N -0.866 121.852 122.820 -0.170 0.000 1.902 92 A HA -0.160 4.160 4.320 0.000 0.000 0.217 92 A C 2.441 179.931 177.584 -0.157 0.000 1.181 92 A CA 1.826 53.768 52.037 -0.159 0.000 0.623 92 A CB -0.865 18.056 19.000 -0.131 0.000 0.818 92 A HN 0.414 nan 8.150 nan 0.000 0.443 93 A N -0.967 121.762 122.820 -0.151 0.000 1.969 93 A HA -0.005 4.315 4.320 0.000 0.000 0.218 93 A C 2.402 179.851 177.584 -0.226 0.000 1.169 93 A CA 1.911 53.858 52.037 -0.150 0.000 0.635 93 A CB -0.620 18.306 19.000 -0.122 0.000 0.810 93 A HN 0.434 nan 8.150 nan 0.000 0.445 94 S N -0.378 115.145 115.700 -0.295 0.000 2.371 94 S HA 0.072 4.542 4.470 0.000 0.000 0.224 94 S C 2.333 176.467 174.600 -0.776 0.000 1.029 94 S CA 0.911 58.772 58.200 -0.564 0.000 0.978 94 S CB -0.360 62.590 63.200 -0.417 0.000 0.833 94 S HN 0.770 nan 8.310 nan 0.000 0.466 95 A N 1.912 124.484 122.820 -0.414 0.000 1.908 95 A HA -0.183 4.137 4.320 0.000 0.000 0.218 95 A C 2.020 179.584 177.584 -0.033 0.000 1.181 95 A CA 1.861 53.739 52.037 -0.264 0.000 0.627 95 A CB -0.515 18.282 19.000 -0.337 0.000 0.818 95 A HN 0.464 nan 8.150 nan 0.000 0.445 96 K N -0.571 119.773 120.400 -0.094 0.000 2.025 96 K HA -0.157 4.163 4.320 0.000 0.000 0.207 96 K C 2.329 178.908 176.600 -0.035 0.000 1.049 96 K CA 1.331 57.606 56.287 -0.020 0.000 0.933 96 K CB -0.271 32.202 32.500 -0.045 0.000 0.714 96 K HN 0.399 nan 8.250 nan 0.000 0.438 97 R N -0.474 119.925 120.500 -0.167 0.000 2.133 97 R HA -0.193 4.147 4.340 0.000 0.000 0.247 97 R C 1.833 178.119 176.300 -0.024 0.000 1.151 97 R CA 1.896 57.896 56.100 -0.167 0.000 0.971 97 R CB -0.220 29.880 30.300 -0.333 0.000 0.866 97 R HN 0.311 nan 8.270 nan 0.000 0.447 98 Y N -1.175 119.202 120.300 0.129 0.000 2.544 98 Y HA 0.232 4.782 4.550 0.000 0.000 0.286 98 Y C 1.507 177.481 175.900 0.124 0.000 1.141 98 Y CA 0.513 58.713 58.100 0.168 0.000 1.299 98 Y CB 0.015 38.674 38.460 0.332 0.000 1.030 98 Y HN 0.331 nan 8.280 nan 0.000 0.543 99 G N -0.468 108.481 108.800 0.249 0.000 2.203 99 G HA2 -0.260 3.700 3.960 0.000 0.000 0.231 99 G HA3 -0.260 3.700 3.960 0.000 0.000 0.231 99 G C -0.205 174.734 174.900 0.066 0.000 1.058 99 G CA -0.564 44.608 45.100 0.120 0.000 0.781 99 G HN 0.120 nan 8.290 nan 0.000 0.496 100 F N 0.470 120.453 119.950 0.054 0.000 2.403 100 F HA 0.347 4.874 4.527 0.000 0.000 0.320 100 F C 1.683 177.503 175.800 0.033 0.000 1.176 100 F CA 0.037 58.064 58.000 0.044 0.000 1.206 100 F CB 0.606 39.628 39.000 0.037 0.000 1.235 100 F HN 0.081 nan 8.300 nan 0.000 0.565 101 D N 0.655 121.158 120.400 0.171 0.000 2.289 101 D HA 0.196 4.836 4.640 0.000 0.000 0.207 101 D C 0.270 176.652 176.300 0.137 0.000 0.966 101 D CA 0.793 54.864 54.000 0.119 0.000 0.868 101 D CB 0.407 41.258 40.800 0.086 0.000 0.943 101 D HN 0.394 nan 8.370 nan 0.000 0.514 102 A N 0.003 122.930 122.820 0.177 0.000 2.599 102 A HA 0.552 4.872 4.320 0.000 0.000 0.290 102 A C -1.490 176.169 177.584 0.124 0.000 1.101 102 A CA -0.505 51.619 52.037 0.144 0.000 0.674 102 A CB 1.894 20.988 19.000 0.157 0.000 1.277 102 A HN -0.060 nan 8.150 nan 0.000 0.419 103 V N -0.144 119.823 119.914 0.088 0.000 2.864 103 V HA 0.877 4.997 4.120 0.000 0.000 0.314 103 V C 0.043 176.192 176.094 0.092 0.000 1.073 103 V CA 0.143 62.461 62.300 0.030 0.000 0.956 103 V CB 2.211 34.031 31.823 -0.005 0.000 1.023 103 V HN 1.362 nan 8.190 nan 0.000 0.435 104 S N 2.282 118.024 115.700 0.071 0.000 2.685 104 S HA 0.982 5.452 4.470 0.000 0.000 0.282 104 S C -1.176 173.560 174.600 0.227 0.000 1.159 104 S CA 0.130 58.472 58.200 0.236 0.000 0.833 104 S CB 1.935 65.364 63.200 0.382 0.000 1.151 104 S HN 1.832 nan 8.310 nan 0.000 0.485 105 A N 1.207 124.325 122.820 0.497 0.000 2.573 105 A HA 0.562 4.882 4.320 0.000 0.000 0.299 105 A C -0.798 177.226 177.584 0.733 0.000 1.060 105 A CA -0.468 51.850 52.037 0.469 0.000 0.736 105 A CB 0.272 19.402 19.000 0.217 0.000 1.280 105 A HN 1.334 nan 8.150 nan 0.000 0.401 106 V N 0.272 120.645 119.914 0.765 0.000 3.133 106 V HA 0.674 4.795 4.120 0.000 0.000 0.305 106 V C 1.059 177.373 176.094 0.368 0.000 1.084 106 V CA 0.008 62.558 62.300 0.416 0.000 1.089 106 V CB 0.902 32.892 31.823 0.277 0.000 1.073 106 V HN 1.367 nan 8.190 nan 0.000 0.477 107 T N 0.212 114.945 114.554 0.298 0.000 2.799 107 T HA 0.292 4.642 4.350 0.000 0.000 0.296 107 T C -2.420 172.441 174.700 0.267 0.000 0.947 107 T CA -1.270 61.031 62.100 0.336 0.000 1.141 107 T CB 0.232 69.249 68.868 0.247 0.000 0.891 107 T HN 0.675 nan 8.240 nan 0.000 0.533 108 P HA 0.103 nan 4.420 nan 0.000 0.261 108 P C -0.312 177.098 177.300 0.183 0.000 1.173 108 P CA -0.021 62.983 63.100 -0.160 0.000 0.760 108 P CB 0.035 31.329 31.700 -0.676 0.000 0.783 109 F N 2.431 122.467 119.950 0.142 0.000 2.561 109 F HA 0.541 5.068 4.527 0.000 0.000 0.384 109 F C 1.524 177.404 175.800 0.134 0.000 1.131 109 F CA -1.121 56.946 58.000 0.111 0.000 1.133 109 F CB -0.416 38.567 39.000 -0.028 0.000 1.506 109 F HN 0.380 nan 8.300 nan 0.000 0.499 110 Y N -1.087 119.311 120.300 0.162 0.000 2.728 110 Y HA -0.393 4.157 4.550 0.000 0.000 0.481 110 Y C -0.440 175.297 175.900 -0.272 0.000 1.108 110 Y CA 1.664 59.697 58.100 -0.112 0.000 2.921 110 Y CB -1.740 36.555 38.460 -0.275 0.000 1.016 110 Y HN 0.513 nan 8.280 nan 0.000 0.580 111 Y N 4.544 124.803 120.300 -0.068 0.000 2.335 111 Y HA 0.375 4.925 4.550 0.000 0.000 0.331 111 Y C -1.930 173.487 175.900 -0.806 0.000 1.094 111 Y CA -2.334 55.494 58.100 -0.453 0.000 1.253 111 Y CB 0.036 38.132 38.460 -0.607 0.000 1.203 111 Y HN 0.019 nan 8.280 nan 0.000 0.508 112 P HA 0.147 nan 4.420 nan 0.000 0.276 112 P C -1.089 175.929 177.300 -0.470 0.000 1.235 112 P CA 0.222 63.142 63.100 -0.301 0.000 0.772 112 P CB 0.523 32.140 31.700 -0.139 0.000 0.871 113 F N 0.266 120.267 119.950 0.086 0.000 2.579 113 F HA 0.361 4.888 4.527 0.000 0.000 0.324 113 F C 1.272 177.153 175.800 0.135 0.000 1.058 113 F CA -0.549 57.447 58.000 -0.006 0.000 0.944 113 F CB 1.388 40.196 39.000 -0.320 0.000 1.245 113 F HN 0.241 nan 8.300 nan 0.000 0.477 114 S N 0.677 116.564 115.700 0.313 0.000 2.645 114 S HA 0.214 4.684 4.470 0.000 0.000 0.266 114 S C 0.701 175.567 174.600 0.444 0.000 1.258 114 S CA -0.402 57.979 58.200 0.302 0.000 0.990 114 S CB 0.456 63.770 63.200 0.190 0.000 0.967 114 S HN 0.573 nan 8.310 nan 0.000 0.556 115 F N 0.996 121.092 119.950 0.243 0.000 2.186 115 F HA 0.006 4.533 4.527 0.000 0.000 0.299 115 F C 2.381 178.307 175.800 0.211 0.000 1.090 115 F CA 1.802 59.940 58.000 0.230 0.000 1.307 115 F CB -0.589 38.481 39.000 0.116 0.000 1.019 115 F HN 0.936 nan 8.300 nan 0.000 0.489 116 E N 0.072 120.291 120.200 0.031 0.000 2.072 116 E HA -0.230 4.120 4.350 0.000 0.000 0.191 116 E C 2.032 178.584 176.600 -0.079 0.000 0.985 116 E CA 1.517 57.867 56.400 -0.083 0.000 0.801 116 E CB -0.192 29.515 29.700 0.012 0.000 0.750 116 E HN 0.561 nan 8.360 nan 0.000 0.452 117 E N -0.841 119.348 120.200 -0.018 0.000 2.153 117 E HA -0.200 4.150 4.350 0.000 0.000 0.194 117 E C 1.898 178.387 176.600 -0.184 0.000 0.988 117 E CA 1.230 57.571 56.400 -0.100 0.000 0.811 117 E CB -0.079 29.574 29.700 -0.078 0.000 0.746 117 E HN 0.448 nan 8.360 nan 0.000 0.466 118 H N -1.075 117.937 119.070 -0.097 0.000 2.395 118 H HA -0.047 4.509 4.556 0.000 0.000 0.299 118 H C 2.094 177.429 175.328 0.011 0.000 1.070 118 H CA 1.287 57.301 56.048 -0.058 0.000 1.356 118 H CB 0.031 29.835 29.762 0.070 0.000 1.401 118 H HN 0.176 nan 8.280 nan 0.000 0.524 119 C N 0.401 119.648 119.300 -0.089 0.000 2.446 119 C HA -0.100 4.360 4.460 0.000 0.000 0.277 119 C C 2.197 177.188 174.990 0.002 0.000 1.275 119 C CA 0.778 59.736 59.018 -0.101 0.000 1.727 119 C CB -0.290 27.253 27.740 -0.329 0.000 2.010 119 C HN 0.631 nan 8.230 nan 0.000 0.486 120 D N -0.405 119.971 120.400 -0.039 0.000 2.117 120 D HA -0.138 4.502 4.640 0.000 0.000 0.197 120 D C 1.713 177.993 176.300 -0.033 0.000 0.987 120 D CA 1.531 55.509 54.000 -0.037 0.000 0.829 120 D CB -0.692 40.074 40.800 -0.057 0.000 0.961 120 D HN 0.640 nan 8.370 nan 0.000 0.460 121 H N -0.285 118.684 119.070 -0.168 0.000 2.265 121 H HA -0.211 4.345 4.556 0.000 0.000 0.295 121 H C 1.844 177.039 175.328 -0.221 0.000 1.084 121 H CA 1.905 57.797 56.048 -0.260 0.000 1.261 121 H CB -0.400 29.115 29.762 -0.411 0.000 1.360 121 H HN 0.128 nan 8.280 nan 0.000 0.487 122 Y N 0.502 120.814 120.300 0.021 0.000 2.181 122 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 122 Y C 2.821 178.680 175.900 -0.068 0.000 1.146 122 Y CA 1.656 59.745 58.100 -0.019 0.000 1.164 122 Y CB -0.225 38.268 38.460 0.055 0.000 0.982 122 Y HN 0.175 nan 8.280 nan 0.000 0.515 123 R N -0.309 120.243 120.500 0.087 0.000 2.082 123 R HA -0.187 4.153 4.340 0.000 0.000 0.234 123 R C 2.580 178.859 176.300 -0.035 0.000 1.136 123 R CA 1.322 57.437 56.100 0.025 0.000 0.935 123 R CB -0.883 29.421 30.300 0.006 0.000 0.842 123 R HN 0.320 nan 8.270 nan 0.000 0.430 124 A N 1.496 124.264 122.820 -0.087 0.000 1.892 124 A HA -0.205 4.115 4.320 0.000 0.000 0.218 124 A C 2.232 179.735 177.584 -0.136 0.000 1.188 124 A CA 1.652 53.618 52.037 -0.118 0.000 0.631 124 A CB -0.716 18.188 19.000 -0.160 0.000 0.822 124 A HN 0.238 nan 8.150 nan 0.000 0.447 125 I N -0.498 119.954 120.570 -0.197 0.000 2.163 125 I HA -0.271 3.899 4.170 0.000 0.000 0.243 125 I C 2.362 178.429 176.117 -0.083 0.000 1.085 125 I CA 1.426 62.618 61.300 -0.181 0.000 1.347 125 I CB -0.415 37.438 38.000 -0.245 0.000 1.044 125 I HN 0.307 nan 8.210 nan 0.000 0.408 126 I N 0.920 121.473 120.570 -0.029 0.000 2.264 126 I HA -0.344 3.826 4.170 0.000 0.000 0.248 126 I C 2.271 178.378 176.117 -0.017 0.000 1.111 126 I CA 1.864 63.168 61.300 0.006 0.000 1.382 126 I CB -0.419 37.603 38.000 0.037 0.000 1.060 126 I HN 0.338 nan 8.210 nan 0.000 0.418 127 D N 0.304 120.684 120.400 -0.033 0.000 2.117 127 D HA -0.162 4.478 4.640 0.000 0.000 0.197 127 D C 2.158 178.431 176.300 -0.046 0.000 0.987 127 D CA 1.528 55.506 54.000 -0.036 0.000 0.829 127 D CB 0.136 40.909 40.800 -0.045 0.000 0.961 127 D HN 0.108 nan 8.370 nan 0.000 0.460 128 S N -0.621 115.041 115.700 -0.064 0.000 2.436 128 S HA 0.073 4.543 4.470 0.000 0.000 0.228 128 S C 2.003 176.564 174.600 -0.066 0.000 1.014 128 S CA 0.611 58.768 58.200 -0.072 0.000 0.950 128 S CB -0.134 63.009 63.200 -0.095 0.000 0.784 128 S HN 0.455 nan 8.310 nan 0.000 0.504 129 A N 1.385 124.172 122.820 -0.055 0.000 2.070 129 A HA -0.068 4.252 4.320 0.000 0.000 0.220 129 A C 0.981 178.549 177.584 -0.027 0.000 1.159 129 A CA 1.240 53.252 52.037 -0.041 0.000 0.656 129 A CB -0.557 18.433 19.000 -0.017 0.000 0.800 129 A HN 0.414 nan 8.150 nan 0.000 0.453 130 D N -3.143 117.242 120.400 -0.024 0.000 2.697 130 D HA -0.097 4.543 4.640 0.000 0.000 0.238 130 D C 0.907 177.204 176.300 -0.004 0.000 1.152 130 D CA 1.927 55.917 54.000 -0.017 0.000 0.666 130 D CB -1.441 39.344 40.800 -0.025 0.000 1.037 130 D HN 1.364 nan 8.370 nan 0.000 0.423 131 G N -1.375 107.428 108.800 0.004 0.000 2.278 131 G HA2 -0.238 3.722 3.960 0.000 0.000 0.210 131 G HA3 -0.238 3.722 3.960 0.000 0.000 0.210 131 G C 0.047 174.962 174.900 0.026 0.000 1.000 131 G CA -0.047 45.061 45.100 0.014 0.000 0.635 131 G HN 0.463 nan 8.290 nan 0.000 0.495 132 L N 4.054 125.294 121.223 0.029 0.000 2.361 132 L HA 0.426 4.766 4.340 0.000 0.000 0.278 132 L C -1.216 175.685 176.870 0.052 0.000 1.113 132 L CA -1.750 53.119 54.840 0.048 0.000 0.849 132 L CB 0.312 42.403 42.059 0.052 0.000 1.155 132 L HN 0.072 nan 8.230 nan 0.000 0.452 133 P HA 0.097 nan 4.420 nan 0.000 0.272 133 P C -0.679 176.673 177.300 0.086 0.000 1.230 133 P CA -0.604 62.536 63.100 0.066 0.000 0.788 133 P CB 0.693 32.432 31.700 0.066 0.000 0.949 134 M N 2.425 122.078 119.600 0.087 0.000 2.238 134 M HA 0.265 4.745 4.480 0.000 0.000 0.350 134 M C -1.304 175.073 176.300 0.128 0.000 1.138 134 M CA -0.456 54.916 55.300 0.120 0.000 1.040 134 M CB 0.821 33.498 32.600 0.128 0.000 1.639 134 M HN -0.016 nan 8.290 nan 0.000 0.451 135 V N 6.538 126.567 119.914 0.193 0.000 2.277 135 V HA 0.305 4.425 4.120 0.000 0.000 0.269 135 V C -0.220 176.023 176.094 0.247 0.000 1.036 135 V CA -0.940 61.497 62.300 0.228 0.000 0.821 135 V CB 0.563 32.577 31.823 0.317 0.000 1.052 135 V HN 0.723 nan 8.190 nan 0.000 0.462 136 V N 5.230 125.215 119.914 0.118 0.000 2.694 136 V HA -0.013 4.107 4.120 0.000 0.000 0.306 136 V C -0.145 176.120 176.094 0.285 0.000 1.054 136 V CA 0.226 62.562 62.300 0.060 0.000 1.161 136 V CB 0.282 31.984 31.823 -0.201 0.000 0.916 136 V HN 0.719 nan 8.190 nan 0.000 0.490 137 Y N 6.220 126.674 120.300 0.256 0.000 2.356 137 Y HA 0.369 4.919 4.550 0.000 0.000 0.334 137 Y C 0.052 176.073 175.900 0.202 0.000 0.958 137 Y CA -1.819 56.425 58.100 0.241 0.000 1.196 137 Y CB 0.992 39.671 38.460 0.366 0.000 1.137 137 Y HN 0.748 nan 8.280 nan 0.000 0.485 138 N N 7.598 126.457 118.700 0.265 0.000 2.476 138 N HA 0.357 5.097 4.740 0.000 0.000 0.257 138 N C -1.536 173.970 175.510 -0.007 0.000 0.970 138 N CA -0.228 52.860 53.050 0.064 0.000 0.938 138 N CB 0.719 39.248 38.487 0.070 0.000 1.144 138 N HN 0.814 nan 8.380 nan 0.000 0.500 139 I N 5.991 126.480 120.570 -0.136 0.000 2.796 139 I HA 0.338 4.508 4.170 0.000 0.000 0.277 139 I C -2.154 173.929 176.117 -0.056 0.000 1.331 139 I CA -2.250 58.987 61.300 -0.105 0.000 0.983 139 I CB 1.567 39.460 38.000 -0.178 0.000 1.410 139 I HN 0.409 nan 8.210 nan 0.000 0.561 140 P HA -0.226 nan 4.420 nan 0.000 0.216 140 P C 1.608 178.917 177.300 0.017 0.000 1.157 140 P CA 2.000 65.108 63.100 0.012 0.000 0.880 140 P CB 0.185 31.906 31.700 0.034 0.000 0.791 141 A N -1.519 121.336 122.820 0.059 0.000 1.948 141 A HA -0.204 4.116 4.320 0.000 0.000 0.220 141 A C 2.102 179.693 177.584 0.011 0.000 1.177 141 A CA 1.784 53.858 52.037 0.062 0.000 0.636 141 A CB -1.408 17.683 19.000 0.152 0.000 0.815 141 A HN 0.122 nan 8.150 nan 0.000 0.449 142 L N -0.578 120.633 121.223 -0.020 0.000 2.262 142 L HA 0.035 4.375 4.340 0.000 0.000 0.197 142 L C 2.858 179.622 176.870 -0.177 0.000 1.073 142 L CA 2.149 56.931 54.840 -0.096 0.000 0.800 142 L CB -0.688 41.313 42.059 -0.097 0.000 0.987 142 L HN 0.515 nan 8.230 nan 0.000 0.470 143 S N -0.743 114.862 115.700 -0.158 0.000 2.453 143 S HA 0.051 4.521 4.470 0.000 0.000 0.231 143 S C 1.679 176.280 174.600 0.002 0.000 1.005 143 S CA 0.718 58.858 58.200 -0.100 0.000 0.949 143 S CB -0.461 62.742 63.200 0.005 0.000 0.774 143 S HN 0.595 nan 8.310 nan 0.000 0.510 144 G N 0.171 108.961 108.800 -0.017 0.000 2.168 144 G HA2 -0.235 3.725 3.960 0.000 0.000 0.263 144 G HA3 -0.235 3.725 3.960 0.000 0.000 0.263 144 G C 0.029 174.941 174.900 0.021 0.000 0.977 144 G CA 0.207 45.305 45.100 -0.004 0.000 0.659 144 G HN 0.791 nan 8.290 nan 0.000 0.533 145 V N 0.934 120.871 119.914 0.039 0.000 2.364 145 V HA 0.358 4.478 4.120 0.000 0.000 0.272 145 V C 0.597 176.694 176.094 0.005 0.000 1.036 145 V CA -0.252 62.074 62.300 0.043 0.000 0.880 145 V CB 1.426 33.291 31.823 0.069 0.000 0.991 145 V HN 0.302 nan 8.190 nan 0.000 0.460 146 K N 6.333 126.732 120.400 -0.002 0.000 2.265 146 K HA 0.450 4.770 4.320 0.000 0.000 0.242 146 K C -0.563 176.014 176.600 -0.040 0.000 1.137 146 K CA -0.216 56.062 56.287 -0.015 0.000 1.082 146 K CB 0.457 32.950 32.500 -0.011 0.000 1.731 146 K HN 0.547 nan 8.250 nan 0.000 0.392 147 L N 1.722 122.914 121.223 -0.051 0.000 2.439 147 L HA 0.135 4.475 4.340 0.000 0.000 0.269 147 L C 1.143 177.952 176.870 -0.101 0.000 1.179 147 L CA -0.137 54.649 54.840 -0.089 0.000 0.828 147 L CB 0.561 42.581 42.059 -0.064 0.000 1.106 147 L HN 0.524 nan 8.230 nan 0.000 0.467 148 T N -1.203 113.255 114.554 -0.160 0.000 2.927 148 T HA 0.246 4.596 4.350 0.000 0.000 0.281 148 T C 1.119 175.734 174.700 -0.141 0.000 0.998 148 T CA -0.854 61.161 62.100 -0.142 0.000 1.019 148 T CB 1.430 70.202 68.868 -0.160 0.000 1.061 148 T HN 0.564 nan 8.240 nan 0.000 0.518 149 L N 0.178 121.332 121.223 -0.115 0.000 2.042 149 L HA -0.150 4.190 4.340 0.000 0.000 0.210 149 L C 1.939 178.759 176.870 -0.083 0.000 1.076 149 L CA 2.105 56.890 54.840 -0.091 0.000 0.749 149 L CB -0.595 41.403 42.059 -0.102 0.000 0.893 149 L HN 0.782 nan 8.230 nan 0.000 0.432 150 D N -0.940 119.393 120.400 -0.112 0.000 2.178 150 D HA -0.212 4.428 4.640 0.000 0.000 0.201 150 D C 2.253 178.448 176.300 -0.175 0.000 0.980 150 D CA 0.961 54.897 54.000 -0.106 0.000 0.842 150 D CB 0.095 40.833 40.800 -0.104 0.000 0.948 150 D HN 0.426 nan 8.370 nan 0.000 0.472 151 Q N -0.250 119.348 119.800 -0.337 0.000 2.123 151 Q HA -0.020 4.320 4.340 0.000 0.000 0.199 151 Q C 2.165 178.074 176.000 -0.152 0.000 0.966 151 Q CA 0.654 56.066 55.803 -0.652 0.000 0.845 151 Q CB 0.098 28.282 28.738 -0.925 0.000 0.907 151 Q HN 0.373 nan 8.270 nan 0.000 0.439 152 I N 1.077 121.592 120.570 -0.091 0.000 2.286 152 I HA -0.275 3.895 4.170 0.000 0.000 0.248 152 I C 1.746 177.855 176.117 -0.013 0.000 1.115 152 I CA 0.672 61.958 61.300 -0.023 0.000 1.392 152 I CB -0.272 37.705 38.000 -0.038 0.000 1.065 152 I HN 0.221 nan 8.210 nan 0.000 0.418 153 N N 0.508 119.218 118.700 0.018 0.000 2.084 153 N HA -0.142 4.598 4.740 0.000 0.000 0.190 153 N C 1.880 177.445 175.510 0.091 0.000 1.030 153 N CA 1.877 54.980 53.050 0.089 0.000 0.849 153 N CB -0.692 37.889 38.487 0.157 0.000 1.012 153 N HN 0.278 nan 8.380 nan 0.000 0.423 154 T N 2.174 116.806 114.554 0.130 0.000 2.684 154 T HA -0.041 4.309 4.350 0.000 0.000 0.267 154 T C 2.131 176.931 174.700 0.166 0.000 1.036 154 T CA 0.761 62.983 62.100 0.202 0.000 1.148 154 T CB -0.344 68.760 68.868 0.393 0.000 0.863 154 T HN 0.132 nan 8.240 nan 0.000 0.436 155 L N 0.518 121.859 121.223 0.197 0.000 2.017 155 L HA -0.075 4.265 4.340 0.000 0.000 0.208 155 L C 2.708 179.543 176.870 -0.058 0.000 1.073 155 L CA 1.021 55.886 54.840 0.042 0.000 0.745 155 L CB -0.732 41.326 42.059 -0.001 0.000 0.894 155 L HN 0.131 nan 8.230 nan 0.000 0.432 156 V N 0.159 120.020 119.914 -0.088 0.000 2.688 156 V HA -0.242 3.878 4.120 0.000 0.000 0.256 156 V C 2.411 178.435 176.094 -0.118 0.000 1.084 156 V CA 2.341 64.540 62.300 -0.168 0.000 1.103 156 V CB -0.408 31.206 31.823 -0.347 0.000 0.688 156 V HN 0.730 nan 8.190 nan 0.000 0.480 157 T N -2.968 111.564 114.554 -0.037 0.000 3.044 157 T HA 0.193 4.543 4.350 0.000 0.000 0.250 157 T C 0.553 175.265 174.700 0.020 0.000 1.081 157 T CA -0.343 61.769 62.100 0.019 0.000 1.040 157 T CB -0.095 68.820 68.868 0.079 0.000 0.962 157 T HN 0.163 nan 8.240 nan 0.000 0.506 158 L N 4.683 125.912 121.223 0.009 0.000 2.601 158 L HA 0.221 4.561 4.340 0.000 0.000 0.277 158 L C -1.941 174.935 176.870 0.010 0.000 1.219 158 L CA -1.854 52.993 54.840 0.012 0.000 0.915 158 L CB -0.061 41.997 42.059 -0.002 0.000 1.160 158 L HN 0.091 nan 8.230 nan 0.000 0.494 159 P HA 0.088 nan 4.420 nan 0.000 0.260 159 P C 0.699 178.010 177.300 0.018 0.000 1.185 159 P CA 1.010 64.120 63.100 0.016 0.000 0.763 159 P CB 0.664 32.374 31.700 0.016 0.000 0.776 160 G N 2.146 110.957 108.800 0.019 0.000 2.307 160 G HA2 -0.210 3.750 3.960 0.000 0.000 0.210 160 G HA3 -0.210 3.750 3.960 0.000 0.000 0.210 160 G C -0.060 174.856 174.900 0.028 0.000 1.005 160 G CA -0.213 44.902 45.100 0.025 0.000 0.634 160 G HN 0.519 nan 8.290 nan 0.000 0.496 161 V N 2.309 122.230 119.914 0.012 0.000 2.446 161 V HA 0.502 4.622 4.120 0.000 0.000 0.276 161 V C 1.565 177.659 176.094 0.000 0.000 1.030 161 V CA 1.288 63.586 62.300 -0.002 0.000 1.033 161 V CB 1.100 32.893 31.823 -0.050 0.000 0.993 161 V HN 0.760 nan 8.190 nan 0.000 0.477 162 G N 3.286 112.099 108.800 0.022 0.000 3.062 162 G HA2 0.620 4.580 3.960 0.000 0.000 0.228 162 G HA3 0.620 4.580 3.960 0.000 0.000 0.228 162 G C 0.231 175.134 174.900 0.004 0.000 1.094 162 G CA 0.707 45.818 45.100 0.018 0.000 0.782 162 G HN 1.011 nan 8.290 nan 0.000 0.541 163 A N -0.650 122.180 122.820 0.017 0.000 2.601 163 A HA 0.701 5.021 4.320 0.000 0.000 0.291 163 A C -2.334 175.272 177.584 0.036 0.000 1.075 163 A CA -0.581 51.454 52.037 -0.004 0.000 0.671 163 A CB 1.449 20.494 19.000 0.074 0.000 1.277 163 A HN 0.651 nan 8.150 nan 0.000 0.417 164 L N 0.422 121.656 121.223 0.018 0.000 2.409 164 L HA 0.650 4.990 4.340 0.000 0.000 0.272 164 L C -0.354 176.622 176.870 0.176 0.000 0.980 164 L CA -0.241 54.637 54.840 0.063 0.000 0.826 164 L CB 1.719 43.766 42.059 -0.020 0.000 1.268 164 L HN 0.673 nan 8.230 nan 0.000 0.407 165 K N 4.163 124.697 120.400 0.223 0.000 2.300 165 K HA 0.283 4.603 4.320 0.000 0.000 0.264 165 K C -0.620 176.064 176.600 0.141 0.000 1.083 165 K CA -0.483 55.916 56.287 0.186 0.000 0.958 165 K CB 0.612 33.105 32.500 -0.011 0.000 1.318 165 K HN 0.574 nan 8.250 nan 0.000 0.448 166 Q N 2.788 122.643 119.800 0.092 0.000 2.664 166 Q HA 0.053 4.393 4.340 0.000 0.000 0.223 166 Q C -0.697 175.284 176.000 -0.032 0.000 1.298 166 Q CA 0.292 56.122 55.803 0.046 0.000 0.965 166 Q CB 0.667 29.431 28.738 0.043 0.000 1.510 166 Q HN 0.467 nan 8.270 nan 0.000 0.567 167 T N 0.996 115.509 114.554 -0.069 0.000 3.855 167 T HA 0.213 4.563 4.350 0.000 0.000 0.306 167 T C -0.033 174.474 174.700 -0.322 0.000 1.575 167 T CA 0.104 61.986 62.100 -0.364 0.000 1.214 167 T CB -0.019 68.670 68.868 -0.298 0.000 1.262 167 T HN 0.168 nan 8.240 nan 0.000 0.883 168 S N 0.086 115.734 115.700 -0.085 0.000 2.536 168 S HA 0.590 5.060 4.470 0.000 0.000 0.271 168 S C 1.155 175.956 174.600 0.334 0.000 1.134 168 S CA -0.560 57.761 58.200 0.201 0.000 0.897 168 S CB 1.449 64.714 63.200 0.108 0.000 1.094 168 S HN 0.468 nan 8.310 nan 0.000 0.473 169 G N 1.407 110.430 108.800 0.372 0.000 2.985 169 G HA2 0.072 4.032 3.960 0.000 0.000 0.209 169 G HA3 0.072 4.032 3.960 0.000 0.000 0.209 169 G C 0.206 175.193 174.900 0.145 0.000 1.165 169 G CA -0.066 45.178 45.100 0.240 0.000 0.776 169 G HN 0.680 nan 8.290 nan 0.000 0.541 170 D N 1.081 121.560 120.400 0.132 0.000 2.348 170 D HA 0.093 4.733 4.640 0.000 0.000 0.259 170 D C 1.400 177.768 176.300 0.113 0.000 1.296 170 D CA -0.150 53.916 54.000 0.110 0.000 0.931 170 D CB 0.398 41.250 40.800 0.086 0.000 1.067 170 D HN 0.098 nan 8.370 nan 0.000 0.503 171 L N 3.847 125.142 121.223 0.120 0.000 2.591 171 L HA -0.069 4.271 4.340 0.000 0.000 0.228 171 L C 1.532 178.501 176.870 0.165 0.000 1.133 171 L CA 0.000 54.908 54.840 0.113 0.000 0.880 171 L CB -0.267 41.842 42.059 0.084 0.000 1.033 171 L HN 0.445 nan 8.230 nan 0.000 0.450 172 Y N 1.352 121.665 120.300 0.020 0.000 2.201 172 Y HA -0.205 4.346 4.550 0.000 0.000 0.292 172 Y C 2.565 178.474 175.900 0.015 0.000 1.119 172 Y CA 1.503 59.611 58.100 0.014 0.000 1.127 172 Y CB -0.466 38.000 38.460 0.011 0.000 1.019 172 Y HN 0.197 nan 8.280 nan 0.000 0.514 173 Q N -0.345 119.459 119.800 0.007 0.000 2.135 173 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 173 Q C 2.261 178.253 176.000 -0.015 0.000 0.981 173 Q CA 2.137 57.880 55.803 -0.099 0.000 0.856 173 Q CB -0.232 28.466 28.738 -0.067 0.000 0.902 173 Q HN 0.513 nan 8.270 nan 0.000 0.425 174 M N 0.652 120.276 119.600 0.040 0.000 2.117 174 M HA -0.171 4.309 4.480 0.000 0.000 0.262 174 M C 1.904 178.230 176.300 0.044 0.000 1.065 174 M CA 1.693 57.018 55.300 0.041 0.000 1.114 174 M CB -0.208 32.423 32.600 0.051 0.000 1.361 174 M HN 0.198 nan 8.290 nan 0.000 0.408 175 E N 0.082 120.325 120.200 0.072 0.000 2.047 175 E HA -0.227 4.123 4.350 0.000 0.000 0.191 175 E C 1.871 178.506 176.600 0.058 0.000 0.987 175 E CA 1.784 58.231 56.400 0.079 0.000 0.799 175 E CB -0.295 29.487 29.700 0.137 0.000 0.752 175 E HN 0.753 nan 8.360 nan 0.000 0.449 176 Q N -0.060 119.759 119.800 0.031 0.000 2.124 176 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 176 Q C 2.474 178.478 176.000 0.008 0.000 0.977 176 Q CA 1.388 57.181 55.803 -0.018 0.000 0.850 176 Q CB -0.122 28.533 28.738 -0.138 0.000 0.901 176 Q HN 0.341 nan 8.270 nan 0.000 0.429 177 I N 0.444 121.035 120.570 0.035 0.000 2.252 177 I HA -0.243 3.927 4.170 0.000 0.000 0.245 177 I C 2.547 178.755 176.117 0.153 0.000 1.102 177 I CA 0.895 62.268 61.300 0.121 0.000 1.385 177 I CB -0.123 37.919 38.000 0.070 0.000 1.064 177 I HN 0.072 nan 8.210 nan 0.000 0.414 178 R N 1.476 122.020 120.500 0.072 0.000 2.081 178 R HA -0.175 4.165 4.340 0.000 0.000 0.235 178 R C 2.261 178.579 176.300 0.030 0.000 1.131 178 R CA 1.626 57.758 56.100 0.053 0.000 0.960 178 R CB -0.537 29.778 30.300 0.025 0.000 0.856 178 R HN 0.177 nan 8.270 nan 0.000 0.436 179 R N 0.329 120.836 120.500 0.013 0.000 2.082 179 R HA -0.109 4.231 4.340 0.000 0.000 0.234 179 R C 2.056 178.309 176.300 -0.079 0.000 1.136 179 R CA 1.903 57.992 56.100 -0.018 0.000 0.935 179 R CB -0.386 29.910 30.300 -0.008 0.000 0.842 179 R HN 0.197 nan 8.270 nan 0.000 0.430 180 E N 0.049 120.174 120.200 -0.125 0.000 2.160 180 E HA -0.138 4.212 4.350 0.000 0.000 0.195 180 E C -0.141 176.037 176.600 -0.704 0.000 0.991 180 E CA 1.207 57.374 56.400 -0.389 0.000 0.810 180 E CB 0.080 29.539 29.700 -0.402 0.000 0.742 180 E HN 0.537 nan 8.360 nan 0.000 0.466 181 H N -0.946 118.113 119.070 -0.017 0.000 2.488 181 H HA 0.162 4.718 4.556 0.000 0.000 0.237 181 H C -1.812 173.503 175.328 -0.021 0.000 1.395 181 H CA -1.438 54.600 56.048 -0.018 0.000 1.491 181 H CB 1.188 30.937 29.762 -0.021 0.000 1.567 181 H HN -0.017 nan 8.280 nan 0.000 0.508 182 P HA -0.219 nan 4.420 nan 0.000 0.217 182 P C 0.223 177.534 177.300 0.020 0.000 1.148 182 P CA 1.437 64.547 63.100 0.016 0.000 0.834 182 P CB 0.588 32.286 31.700 -0.003 0.000 0.783 183 D N -1.036 119.382 120.400 0.031 0.000 2.402 183 D HA 0.102 4.742 4.640 0.000 0.000 0.216 183 D C 0.640 176.943 176.300 0.004 0.000 1.128 183 D CA -0.350 53.658 54.000 0.015 0.000 0.833 183 D CB 0.298 41.107 40.800 0.015 0.000 0.971 183 D HN 0.147 nan 8.370 nan 0.000 0.503 184 L N 1.841 123.074 121.223 0.017 0.000 2.410 184 L HA 0.076 4.416 4.340 0.000 0.000 0.273 184 L C -0.219 176.593 176.870 -0.096 0.000 1.152 184 L CA -0.159 54.663 54.840 -0.030 0.000 0.855 184 L CB 1.250 43.296 42.059 -0.022 0.000 1.129 184 L HN -0.294 nan 8.230 nan 0.000 0.463 185 V N 7.493 127.314 119.914 -0.155 0.000 2.403 185 V HA 0.099 4.219 4.120 0.000 0.000 0.265 185 V C 0.392 176.251 176.094 -0.393 0.000 1.034 185 V CA 0.049 62.165 62.300 -0.307 0.000 1.036 185 V CB 0.217 31.813 31.823 -0.380 0.000 1.032 185 V HN 0.570 nan 8.190 nan 0.000 0.478 186 L N 6.731 127.759 121.223 -0.325 0.000 2.294 186 L HA 0.511 4.851 4.340 0.000 0.000 0.283 186 L C -1.085 175.685 176.870 -0.167 0.000 1.015 186 L CA -0.560 54.161 54.840 -0.198 0.000 0.831 186 L CB 1.124 43.132 42.059 -0.085 0.000 1.217 186 L HN 0.529 nan 8.230 nan 0.000 0.420 187 Y N 2.498 122.795 120.300 -0.006 0.000 2.330 187 Y HA 0.224 4.774 4.550 0.000 0.000 0.336 187 Y C 0.482 176.379 175.900 -0.005 0.000 1.036 187 Y CA -0.738 57.361 58.100 -0.002 0.000 1.125 187 Y CB 1.013 39.437 38.460 -0.060 0.000 1.194 187 Y HN 0.539 nan 8.280 nan 0.000 0.469 188 N N 1.142 119.971 118.700 0.215 0.000 2.470 188 N HA 0.223 4.963 4.740 0.000 0.000 0.268 188 N C 0.922 176.491 175.510 0.099 0.000 1.136 188 N CA 0.281 53.423 53.050 0.153 0.000 0.961 188 N CB 1.016 39.615 38.487 0.186 0.000 1.067 188 N HN 0.875 nan 8.380 nan 0.000 0.468 189 G N 2.165 110.947 108.800 -0.030 0.000 2.595 189 G HA2 -0.050 3.910 3.960 0.000 0.000 0.213 189 G HA3 -0.050 3.910 3.960 0.000 0.000 0.213 189 G C -0.377 174.395 174.900 -0.213 0.000 1.141 189 G CA 0.253 45.233 45.100 -0.199 0.000 0.806 189 G HN 0.539 nan 8.290 nan 0.000 0.530 190 Y N 2.185 122.537 120.300 0.087 0.000 2.504 190 Y HA 0.285 4.835 4.550 0.000 0.000 0.339 190 Y C 0.694 176.685 175.900 0.151 0.000 0.974 190 Y CA -1.929 56.227 58.100 0.093 0.000 1.232 190 Y CB 1.157 39.671 38.460 0.089 0.000 1.108 190 Y HN 0.020 nan 8.280 nan 0.000 0.509 191 D N 1.702 122.278 120.400 0.293 0.000 2.158 191 D HA -0.205 4.435 4.640 0.000 0.000 0.197 191 D C 1.355 177.883 176.300 0.380 0.000 0.995 191 D CA 1.529 55.714 54.000 0.309 0.000 0.846 191 D CB 0.088 41.024 40.800 0.227 0.000 0.941 191 D HN 0.624 nan 8.370 nan 0.000 0.456 192 E N 0.068 120.433 120.200 0.277 0.000 2.331 192 E HA -0.106 4.244 4.350 0.000 0.000 0.199 192 E C 1.657 178.368 176.600 0.185 0.000 1.008 192 E CA 0.646 57.160 56.400 0.189 0.000 0.843 192 E CB -0.276 29.478 29.700 0.090 0.000 0.761 192 E HN 0.612 nan 8.360 nan 0.000 0.507 193 I N -4.119 116.595 120.570 0.241 0.000 3.966 193 I HA 0.296 4.466 4.170 0.000 0.000 0.324 193 I C 1.037 177.299 176.117 0.241 0.000 1.517 193 I CA -0.553 60.866 61.300 0.198 0.000 1.117 193 I CB 0.123 38.219 38.000 0.160 0.000 1.190 193 I HN -0.179 nan 8.210 nan 0.000 0.466 194 F N 3.140 123.200 119.950 0.183 0.000 2.045 194 F HA -0.322 4.205 4.527 0.000 0.000 0.297 194 F C 2.495 178.373 175.800 0.131 0.000 1.114 194 F CA 2.498 60.610 58.000 0.186 0.000 1.207 194 F CB -0.275 38.907 39.000 0.303 0.000 0.964 194 F HN 0.240 nan 8.300 nan 0.000 0.486 195 A N -0.676 122.214 122.820 0.116 0.000 1.865 195 A HA -0.223 4.097 4.320 0.000 0.000 0.217 195 A C 2.377 179.925 177.584 -0.060 0.000 1.191 195 A CA 2.355 54.382 52.037 -0.017 0.000 0.623 195 A CB -1.423 17.618 19.000 0.069 0.000 0.826 195 A HN 0.464 nan 8.150 nan 0.000 0.444 196 S N -0.664 115.037 115.700 0.003 0.000 2.399 196 S HA -0.037 4.433 4.470 0.000 0.000 0.231 196 S C 1.979 176.570 174.600 -0.016 0.000 1.022 196 S CA 1.045 59.247 58.200 0.003 0.000 0.983 196 S CB -0.492 62.729 63.200 0.035 0.000 0.803 196 S HN 0.791 nan 8.310 nan 0.000 0.480 197 G N 1.159 109.942 108.800 -0.028 0.000 2.421 197 G HA2 -0.026 3.934 3.960 0.000 0.000 0.217 197 G HA3 -0.026 3.934 3.960 0.000 0.000 0.217 197 G C 1.318 176.155 174.900 -0.106 0.000 1.143 197 G CA 0.230 45.311 45.100 -0.032 0.000 0.784 197 G HN 0.395 nan 8.290 nan 0.000 0.541 198 L N -0.428 120.658 121.223 -0.229 0.000 2.005 198 L HA 0.006 4.346 4.340 0.000 0.000 0.207 198 L C 2.690 179.488 176.870 -0.121 0.000 1.072 198 L CA 0.513 55.209 54.840 -0.242 0.000 0.744 198 L CB -0.436 41.386 42.059 -0.396 0.000 0.895 198 L HN 0.203 nan 8.230 nan 0.000 0.433 199 L N 0.458 121.624 121.223 -0.094 0.000 2.081 199 L HA -0.216 4.124 4.340 0.000 0.000 0.212 199 L C 2.528 179.381 176.870 -0.028 0.000 1.080 199 L CA 2.094 56.905 54.840 -0.049 0.000 0.754 199 L CB -0.689 41.351 42.059 -0.032 0.000 0.893 199 L HN 0.188 nan 8.230 nan 0.000 0.433 200 A N -1.859 120.949 122.820 -0.021 0.000 2.119 200 A HA 0.313 4.633 4.320 0.000 0.000 0.217 200 A C 1.841 179.427 177.584 0.003 0.000 1.153 200 A CA 1.176 53.216 52.037 0.005 0.000 0.692 200 A CB -0.551 18.464 19.000 0.026 0.000 0.799 200 A HN 0.755 nan 8.150 nan 0.000 0.458 201 G N -2.956 105.833 108.800 -0.018 0.000 2.613 201 G HA2 0.280 4.240 3.960 0.000 0.000 0.199 201 G HA3 0.280 4.240 3.960 0.000 0.000 0.199 201 G C 0.347 175.229 174.900 -0.029 0.000 0.991 201 G CA 0.001 45.092 45.100 -0.015 0.000 0.756 201 G HN 1.288 nan 8.290 nan 0.000 0.515 202 A N 1.250 124.045 122.820 -0.042 0.000 2.477 202 A HA 0.502 4.822 4.320 0.000 0.000 0.246 202 A C 1.011 178.557 177.584 -0.063 0.000 1.078 202 A CA 0.940 52.950 52.037 -0.046 0.000 0.770 202 A CB 0.258 19.233 19.000 -0.042 0.000 1.011 202 A HN 0.632 nan 8.150 nan 0.000 0.494 203 D N 0.814 121.179 120.400 -0.057 0.000 2.388 203 D HA 0.427 5.067 4.640 0.000 0.000 0.221 203 D C 0.502 176.813 176.300 0.017 0.000 1.133 203 D CA 0.607 54.582 54.000 -0.042 0.000 0.831 203 D CB 0.012 40.779 40.800 -0.055 0.000 0.962 203 D HN 0.889 nan 8.370 nan 0.000 0.502 204 G N -1.818 107.030 108.800 0.080 0.000 2.360 204 G HA2 0.530 4.490 3.960 0.000 0.000 0.276 204 G HA3 0.530 4.490 3.960 0.000 0.000 0.276 204 G C -1.078 174.105 174.900 0.471 0.000 1.256 204 G CA -0.351 44.920 45.100 0.285 0.000 0.890 204 G HN 0.591 nan 8.290 nan 0.000 0.486 205 G N -1.248 107.912 108.800 0.599 0.000 2.646 205 G HA2 0.636 4.596 3.960 0.000 0.000 0.291 205 G HA3 0.636 4.596 3.960 0.000 0.000 0.291 205 G C -1.778 173.217 174.900 0.157 0.000 1.445 205 G CA -0.588 44.814 45.100 0.504 0.000 0.814 205 G HN 0.834 nan 8.290 nan 0.000 0.495 206 I N 0.918 121.346 120.570 -0.237 0.000 2.468 206 I HA 0.641 4.811 4.170 0.000 0.000 0.285 206 I C 0.261 175.824 176.117 -0.923 0.000 1.039 206 I CA -0.565 60.330 61.300 -0.675 0.000 1.074 206 I CB 2.151 39.606 38.000 -0.909 0.000 1.228 206 I HN 0.763 nan 8.210 nan 0.000 0.436 207 G N 2.253 110.087 108.800 -1.610 0.000 2.696 207 G HA2 0.372 4.332 3.960 0.000 0.000 0.295 207 G HA3 0.372 4.332 3.960 0.000 0.000 0.295 207 G C 0.411 174.796 174.900 -0.859 0.000 1.398 207 G CA -0.074 44.264 45.100 -1.271 0.000 0.920 207 G HN 0.577 nan 8.290 nan 0.000 0.492 208 S N -0.443 115.035 115.700 -0.371 0.000 2.368 208 S HA -0.170 4.300 4.470 0.000 0.000 0.224 208 S C 2.307 176.878 174.600 -0.048 0.000 1.029 208 S CA 2.310 60.418 58.200 -0.153 0.000 0.988 208 S CB -0.765 62.447 63.200 0.021 0.000 0.838 208 S HN 1.229 nan 8.310 nan 0.000 0.462 209 T N -1.857 112.710 114.554 0.021 0.000 3.051 209 T HA 0.003 4.353 4.350 0.000 0.000 0.269 209 T C 1.378 176.219 174.700 0.235 0.000 1.127 209 T CA 0.484 62.670 62.100 0.144 0.000 1.107 209 T CB -0.787 68.208 68.868 0.211 0.000 0.898 209 T HN 0.385 nan 8.240 nan 0.000 0.517 210 Y N 2.430 122.653 120.300 -0.129 0.000 2.403 210 Y HA 0.012 4.562 4.550 0.000 0.000 0.291 210 Y C 2.428 178.309 175.900 -0.030 0.000 1.143 210 Y CA -0.448 57.575 58.100 -0.128 0.000 1.257 210 Y CB -1.112 37.207 38.460 -0.236 0.000 0.984 210 Y HN 0.335 nan 8.280 nan 0.000 0.550 211 N N 0.692 119.490 118.700 0.163 0.000 2.149 211 N HA -0.165 4.575 4.740 0.000 0.000 0.188 211 N C 1.708 177.393 175.510 0.293 0.000 1.019 211 N CA 2.000 55.163 53.050 0.187 0.000 0.857 211 N CB -0.229 38.333 38.487 0.125 0.000 0.997 211 N HN 0.574 nan 8.380 nan 0.000 0.426 212 I N -2.429 118.268 120.570 0.211 0.000 4.057 212 I HA 0.243 4.413 4.170 0.000 0.000 0.334 212 I C 0.874 177.009 176.117 0.031 0.000 1.308 212 I CA 0.150 61.600 61.300 0.250 0.000 1.125 212 I CB 0.225 38.339 38.000 0.190 0.000 1.034 212 I HN -0.084 nan 8.210 nan 0.000 0.401 213 M N -0.539 118.891 119.600 -0.284 0.000 5.002 213 M HA 0.498 4.978 4.480 0.000 0.000 0.592 213 M C 0.585 176.343 176.300 -0.904 0.000 2.251 213 M CA -0.162 54.418 55.300 -1.199 0.000 0.437 213 M CB -0.098 31.935 32.600 -0.945 0.000 1.452 213 M HN -0.064 nan 8.290 nan 0.000 0.641 214 G N 1.472 110.049 108.800 -0.372 0.000 2.450 214 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 214 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 214 G C 0.869 175.654 174.900 -0.192 0.000 1.130 214 G CA 1.303 46.297 45.100 -0.178 0.000 0.760 214 G HN 0.964 nan 8.290 nan 0.000 0.557 215 W N 0.788 122.037 121.300 -0.085 0.000 2.421 215 W HA 0.126 4.786 4.660 0.000 0.000 0.270 215 W C 2.196 178.642 176.519 -0.122 0.000 1.233 215 W CA 0.443 57.732 57.345 -0.093 0.000 1.226 215 W CB -0.175 29.236 29.460 -0.082 0.000 1.121 215 W HN 0.021 nan 8.180 nan 0.000 0.579 216 R N -0.517 119.517 120.500 -0.777 0.000 2.090 216 R HA -0.108 4.232 4.340 0.000 0.000 0.228 216 R C 1.963 177.962 176.300 -0.502 0.000 1.110 216 R CA 1.667 57.395 56.100 -0.619 0.000 0.973 216 R CB -0.809 28.972 30.300 -0.866 0.000 0.869 216 R HN 0.288 nan 8.270 nan 0.000 0.440 217 Y N 0.731 120.734 120.300 -0.495 0.000 2.395 217 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 217 Y C 2.492 178.226 175.900 -0.277 0.000 1.123 217 Y CA 0.691 58.422 58.100 -0.615 0.000 1.227 217 Y CB -0.011 37.662 38.460 -1.311 0.000 1.012 217 Y HN -0.035 nan 8.280 nan 0.000 0.552 218 Q N -0.504 119.257 119.800 -0.065 0.000 2.172 218 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 218 Q C 2.487 178.529 176.000 0.071 0.000 0.964 218 Q CA 1.216 57.040 55.803 0.035 0.000 0.855 218 Q CB -0.572 28.193 28.738 0.044 0.000 0.918 218 Q HN 0.598 nan 8.270 nan 0.000 0.444 219 G N 0.656 109.479 108.800 0.039 0.000 2.421 219 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 219 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 219 G C 1.539 176.478 174.900 0.064 0.000 1.143 219 G CA 0.137 45.267 45.100 0.050 0.000 0.784 219 G HN 0.247 nan 8.290 nan 0.000 0.541 220 I N 0.413 121.039 120.570 0.092 0.000 2.315 220 I HA -0.122 4.048 4.170 0.000 0.000 0.248 220 I C 2.723 178.937 176.117 0.161 0.000 1.117 220 I CA 0.311 61.699 61.300 0.147 0.000 1.404 220 I CB -0.137 38.035 38.000 0.288 0.000 1.071 220 I HN 0.004 nan 8.210 nan 0.000 0.419 221 V N 1.146 121.198 119.914 0.230 0.000 2.287 221 V HA -0.337 3.783 4.120 0.000 0.000 0.248 221 V C 2.537 178.686 176.094 0.092 0.000 1.053 221 V CA 2.133 64.536 62.300 0.170 0.000 1.027 221 V CB -0.672 31.279 31.823 0.212 0.000 0.646 221 V HN 0.425 nan 8.190 nan 0.000 0.447 222 K N 0.041 120.491 120.400 0.083 0.000 2.057 222 K HA -0.133 4.187 4.320 0.000 0.000 0.206 222 K C 2.211 178.837 176.600 0.043 0.000 1.050 222 K CA 1.396 57.717 56.287 0.056 0.000 0.935 222 K CB -0.329 32.202 32.500 0.052 0.000 0.715 222 K HN 0.405 nan 8.250 nan 0.000 0.439 223 A N 1.521 124.369 122.820 0.046 0.000 1.865 223 A HA -0.157 4.164 4.320 0.000 0.000 0.217 223 A C 2.131 179.730 177.584 0.026 0.000 1.191 223 A CA 1.489 53.546 52.037 0.034 0.000 0.623 223 A CB -0.750 18.271 19.000 0.034 0.000 0.826 223 A HN 0.333 nan 8.150 nan 0.000 0.444 224 L N -0.766 120.473 121.223 0.026 0.000 2.083 224 L HA -0.201 4.139 4.340 0.000 0.000 0.209 224 L C 2.635 179.511 176.870 0.010 0.000 1.083 224 L CA 1.850 56.697 54.840 0.011 0.000 0.752 224 L CB -0.452 41.605 42.059 -0.004 0.000 0.899 224 L HN 0.493 nan 8.230 nan 0.000 0.433 225 K N 0.863 121.274 120.400 0.018 0.000 2.032 225 K HA -0.212 4.108 4.320 0.000 0.000 0.209 225 K C 1.386 177.994 176.600 0.013 0.000 1.048 225 K CA 1.683 57.980 56.287 0.016 0.000 0.927 225 K CB 0.050 32.565 32.500 0.024 0.000 0.712 225 K HN 0.311 nan 8.250 nan 0.000 0.441 226 E N -0.794 119.415 120.200 0.016 0.000 2.403 226 E HA 0.087 4.437 4.350 0.000 0.000 0.187 226 E C 0.340 176.947 176.600 0.010 0.000 1.073 226 E CA 0.273 56.680 56.400 0.013 0.000 0.888 226 E CB 0.444 30.153 29.700 0.015 0.000 1.035 226 E HN 0.574 nan 8.360 nan 0.000 0.471 227 G N 2.461 111.267 108.800 0.009 0.000 2.258 227 G HA2 -0.298 3.662 3.960 0.000 0.000 0.274 227 G HA3 -0.298 3.662 3.960 0.000 0.000 0.274 227 G C -0.061 174.843 174.900 0.008 0.000 1.021 227 G CA 0.569 45.673 45.100 0.006 0.000 0.798 227 G HN 0.328 nan 8.290 nan 0.000 0.507 228 D N 0.922 121.329 120.400 0.011 0.000 2.563 228 D HA 0.210 4.850 4.640 0.000 0.000 0.222 228 D C 2.019 178.326 176.300 0.012 0.000 1.145 228 D CA -0.471 53.535 54.000 0.011 0.000 1.001 228 D CB -0.367 40.442 40.800 0.014 0.000 1.049 228 D HN 0.328 nan 8.370 nan 0.000 0.515 229 I N 0.624 121.199 120.570 0.009 0.000 2.493 229 I HA -0.166 4.004 4.170 0.000 0.000 0.254 229 I C 1.495 177.618 176.117 0.010 0.000 1.160 229 I CA 1.142 62.447 61.300 0.009 0.000 1.445 229 I CB -0.446 37.557 38.000 0.005 0.000 1.086 229 I HN 0.172 nan 8.210 nan 0.000 0.433 230 Q N 2.036 121.841 119.800 0.009 0.000 2.030 230 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 230 Q C 2.386 178.391 176.000 0.009 0.000 0.986 230 Q CA 3.541 59.349 55.803 0.008 0.000 0.843 230 Q CB -0.646 28.096 28.738 0.007 0.000 0.904 230 Q HN 0.761 nan 8.270 nan 0.000 0.420 231 T N -2.680 111.881 114.554 0.011 0.000 2.985 231 T HA 0.106 4.456 4.350 0.000 0.000 0.266 231 T C 1.843 176.550 174.700 0.012 0.000 1.076 231 T CA 0.885 62.992 62.100 0.012 0.000 1.135 231 T CB -0.448 68.429 68.868 0.015 0.000 0.890 231 T HN 0.274 nan 8.240 nan 0.000 0.480 232 A N 1.950 124.780 122.820 0.017 0.000 1.908 232 A HA -0.177 4.143 4.320 0.000 0.000 0.218 232 A C 2.473 180.069 177.584 0.021 0.000 1.181 232 A CA 1.805 53.857 52.037 0.025 0.000 0.627 232 A CB -0.837 18.178 19.000 0.025 0.000 0.818 232 A HN 0.675 nan 8.150 nan 0.000 0.445 233 Q N -1.022 118.787 119.800 0.015 0.000 2.123 233 Q HA -0.118 4.222 4.340 0.000 0.000 0.199 233 Q C 2.174 178.177 176.000 0.004 0.000 0.966 233 Q CA 1.136 56.946 55.803 0.013 0.000 0.845 233 Q CB -0.164 28.580 28.738 0.011 0.000 0.907 233 Q HN 0.452 nan 8.270 nan 0.000 0.439 234 K N 1.335 121.736 120.400 0.001 0.000 2.026 234 K HA -0.107 4.213 4.320 0.000 0.000 0.208 234 K C 2.012 178.599 176.600 -0.022 0.000 1.048 234 K CA 1.018 57.303 56.287 -0.005 0.000 0.929 234 K CB -0.331 32.170 32.500 0.000 0.000 0.713 234 K HN 0.225 nan 8.250 nan 0.000 0.439 235 L N 0.740 121.945 121.223 -0.031 0.000 2.042 235 L HA -0.240 4.100 4.340 0.000 0.000 0.210 235 L C 2.735 179.537 176.870 -0.113 0.000 1.076 235 L CA 1.474 56.266 54.840 -0.081 0.000 0.749 235 L CB -0.374 41.639 42.059 -0.077 0.000 0.893 235 L HN 0.243 nan 8.230 nan 0.000 0.432 236 Q N -0.294 119.477 119.800 -0.047 0.000 2.119 236 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 236 Q C 2.206 178.194 176.000 -0.019 0.000 0.972 236 Q CA 2.240 58.032 55.803 -0.018 0.000 0.847 236 Q CB -0.228 28.538 28.738 0.047 0.000 0.903 236 Q HN 0.526 nan 8.270 nan 0.000 0.433 237 T N -1.910 112.635 114.554 -0.015 0.000 2.985 237 T HA -0.043 4.307 4.350 0.000 0.000 0.266 237 T C 1.360 176.046 174.700 -0.023 0.000 1.076 237 T CA 0.939 63.033 62.100 -0.009 0.000 1.135 237 T CB -0.129 68.738 68.868 -0.001 0.000 0.890 237 T HN 0.144 nan 8.240 nan 0.000 0.480 238 E N 0.639 120.812 120.200 -0.044 0.000 2.106 238 E HA -0.003 4.347 4.350 0.000 0.000 0.192 238 E C 2.505 179.056 176.600 -0.082 0.000 0.984 238 E CA 0.813 57.181 56.400 -0.053 0.000 0.806 238 E CB -0.964 28.702 29.700 -0.057 0.000 0.750 238 E HN 0.597 nan 8.360 nan 0.000 0.458 239 C N 1.104 120.322 119.300 -0.137 0.000 2.446 239 C HA -0.043 4.417 4.460 0.000 0.000 0.277 239 C C 2.403 177.373 174.990 -0.033 0.000 1.275 239 C CA 0.422 59.344 59.018 -0.159 0.000 1.727 239 C CB -1.154 26.410 27.740 -0.292 0.000 2.010 239 C HN 0.501 nan 8.230 nan 0.000 0.486 240 N N 0.418 119.113 118.700 -0.008 0.000 2.244 240 N HA -0.117 4.623 4.740 0.000 0.000 0.183 240 N C 1.707 177.224 175.510 0.010 0.000 1.016 240 N CA 0.910 53.972 53.050 0.020 0.000 0.866 240 N CB -0.123 38.379 38.487 0.025 0.000 0.980 240 N HN 0.609 nan 8.380 nan 0.000 0.430 241 K N 0.742 121.142 120.400 0.001 0.000 2.057 241 K HA -0.077 4.243 4.320 0.000 0.000 0.207 241 K C 2.084 178.688 176.600 0.007 0.000 1.049 241 K CA 0.866 57.156 56.287 0.004 0.000 0.931 241 K CB -0.069 32.433 32.500 0.004 0.000 0.714 241 K HN -0.010 nan 8.250 nan 0.000 0.440 242 V N 1.823 121.739 119.914 0.004 0.000 2.261 242 V HA -0.244 3.876 4.120 0.000 0.000 0.246 242 V C 2.183 178.286 176.094 0.016 0.000 1.047 242 V CA 1.685 63.992 62.300 0.011 0.000 1.015 242 V CB -0.391 31.433 31.823 0.002 0.000 0.642 242 V HN 0.273 nan 8.190 nan 0.000 0.446 243 I N 0.174 120.760 120.570 0.027 0.000 2.286 243 I HA -0.240 3.930 4.170 0.000 0.000 0.248 243 I C 2.226 178.345 176.117 0.004 0.000 1.115 243 I CA 1.521 62.840 61.300 0.032 0.000 1.392 243 I CB -0.556 37.479 38.000 0.060 0.000 1.065 243 I HN 0.320 nan 8.210 nan 0.000 0.418 244 D N 0.826 121.227 120.400 0.001 0.000 2.116 244 D HA -0.208 4.433 4.640 0.000 0.000 0.193 244 D C 1.947 178.227 176.300 -0.033 0.000 0.998 244 D CA 1.212 55.205 54.000 -0.012 0.000 0.836 244 D CB -0.268 40.531 40.800 -0.003 0.000 0.951 244 D HN 0.169 nan 8.370 nan 0.000 0.449 245 L N 0.359 121.564 121.223 -0.030 0.000 2.005 245 L HA -0.074 4.266 4.340 0.000 0.000 0.207 245 L C 2.053 178.857 176.870 -0.111 0.000 1.072 245 L CA 1.456 56.258 54.840 -0.063 0.000 0.744 245 L CB -0.616 41.430 42.059 -0.021 0.000 0.895 245 L HN 0.062 nan 8.230 nan 0.000 0.433 246 L N -0.867 120.320 121.223 -0.061 0.000 2.079 246 L HA -0.260 4.080 4.340 0.000 0.000 0.210 246 L C 2.579 179.392 176.870 -0.094 0.000 1.081 246 L CA 1.574 56.376 54.840 -0.064 0.000 0.752 246 L CB -0.626 41.428 42.059 -0.010 0.000 0.896 246 L HN 0.299 nan 8.230 nan 0.000 0.433 247 I N -0.352 120.172 120.570 -0.077 0.000 2.286 247 I HA -0.282 3.888 4.170 0.000 0.000 0.248 247 I C 2.692 178.739 176.117 -0.117 0.000 1.115 247 I CA 1.248 62.501 61.300 -0.080 0.000 1.392 247 I CB -0.234 37.734 38.000 -0.054 0.000 1.065 247 I HN 0.225 nan 8.210 nan 0.000 0.418 248 K N 0.253 120.555 120.400 -0.163 0.000 2.057 248 K HA -0.204 4.116 4.320 0.000 0.000 0.207 248 K C 2.178 178.505 176.600 -0.455 0.000 1.049 248 K CA 2.169 58.302 56.287 -0.257 0.000 0.931 248 K CB -0.113 32.209 32.500 -0.297 0.000 0.714 248 K HN 0.468 nan 8.250 nan 0.000 0.440 249 T N -3.166 111.084 114.554 -0.506 0.000 3.009 249 T HA 0.166 4.516 4.350 0.000 0.000 0.258 249 T C 0.689 175.298 174.700 -0.151 0.000 1.063 249 T CA 0.504 62.338 62.100 -0.443 0.000 1.139 249 T CB 0.486 69.155 68.868 -0.331 0.000 0.890 249 T HN 0.262 nan 8.240 nan 0.000 0.471 250 G N 0.136 108.857 108.800 -0.131 0.000 3.313 250 G HA2 0.123 4.083 3.960 0.000 0.000 0.659 250 G HA3 0.123 4.083 3.960 0.000 0.000 0.659 250 G C 0.156 174.986 174.900 -0.116 0.000 1.286 250 G CA -0.436 44.604 45.100 -0.100 0.000 1.077 250 G HN 0.185 nan 8.290 nan 0.000 0.551 251 V N 3.399 123.220 119.914 -0.155 0.000 2.220 251 V HA -0.151 3.969 4.120 0.000 0.000 0.246 251 V C 2.713 178.833 176.094 0.043 0.000 1.049 251 V CA 2.701 64.957 62.300 -0.074 0.000 1.003 251 V CB -0.865 30.923 31.823 -0.059 0.000 0.634 251 V HN 0.711 nan 8.190 nan 0.000 0.444 252 F N 1.518 121.388 119.950 -0.132 0.000 2.065 252 F HA -0.210 4.317 4.527 0.000 0.000 0.298 252 F C 2.691 178.388 175.800 -0.172 0.000 1.112 252 F CA 2.010 59.897 58.000 -0.188 0.000 1.212 252 F CB -1.478 37.311 39.000 -0.352 0.000 0.975 252 F HN 0.269 nan 8.300 nan 0.000 0.476 253 R N 0.246 120.748 120.500 0.003 0.000 2.096 253 R HA -0.017 4.323 4.340 0.000 0.000 0.235 253 R C 2.447 178.741 176.300 -0.009 0.000 1.127 253 R CA 1.472 57.560 56.100 -0.021 0.000 0.968 253 R CB -1.560 28.722 30.300 -0.029 0.000 0.861 253 R HN 0.266 nan 8.270 nan 0.000 0.440 254 G N 1.860 110.657 108.800 -0.005 0.000 2.418 254 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 254 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 254 G C 1.533 176.447 174.900 0.023 0.000 1.158 254 G CA 0.726 45.829 45.100 0.006 0.000 0.771 254 G HN 0.167 nan 8.290 nan 0.000 0.545 255 L N -0.069 121.175 121.223 0.035 0.000 1.976 255 L HA -0.079 4.261 4.340 0.000 0.000 0.209 255 L C 2.994 179.867 176.870 0.005 0.000 1.071 255 L CA 1.547 56.411 54.840 0.040 0.000 0.746 255 L CB -0.391 41.702 42.059 0.057 0.000 0.890 255 L HN 0.162 nan 8.230 nan 0.000 0.432 256 K N -0.658 119.730 120.400 -0.020 0.000 2.113 256 K HA -0.171 4.149 4.320 0.000 0.000 0.208 256 K C 2.042 178.599 176.600 -0.071 0.000 1.047 256 K CA 1.913 58.166 56.287 -0.056 0.000 0.928 256 K CB -0.298 32.161 32.500 -0.068 0.000 0.716 256 K HN 0.315 nan 8.250 nan 0.000 0.446 257 T N 0.793 115.299 114.554 -0.081 0.000 2.746 257 T HA -0.109 4.241 4.350 0.000 0.000 0.267 257 T C 1.982 176.576 174.700 -0.177 0.000 1.039 257 T CA 1.242 63.239 62.100 -0.172 0.000 1.142 257 T CB -0.135 68.678 68.868 -0.092 0.000 0.866 257 T HN -0.041 nan 8.240 nan 0.000 0.444 258 V N 1.411 121.326 119.914 0.002 0.000 2.307 258 V HA -0.082 4.038 4.120 0.000 0.000 0.245 258 V C 2.488 178.601 176.094 0.032 0.000 1.045 258 V CA 1.393 63.755 62.300 0.103 0.000 1.024 258 V CB -0.667 31.229 31.823 0.121 0.000 0.651 258 V HN 0.420 nan 8.190 nan 0.000 0.449 259 L N -0.352 120.852 121.223 -0.032 0.000 2.127 259 L HA -0.233 4.107 4.340 0.000 0.000 0.211 259 L C 2.593 179.378 176.870 -0.141 0.000 1.089 259 L CA 1.904 56.663 54.840 -0.133 0.000 0.757 259 L CB -0.790 41.188 42.059 -0.136 0.000 0.899 259 L HN 0.530 nan 8.230 nan 0.000 0.434 260 H N -0.783 118.162 119.070 -0.207 0.000 2.333 260 H HA -0.192 4.364 4.556 0.000 0.000 0.302 260 H C 2.148 177.399 175.328 -0.129 0.000 1.075 260 H CA 1.718 57.632 56.048 -0.223 0.000 1.348 260 H CB 0.046 29.606 29.762 -0.337 0.000 1.393 260 H HN 0.229 nan 8.280 nan 0.000 0.509 261 Y N 0.677 120.888 120.300 -0.149 0.000 2.403 261 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 261 Y C 2.470 178.274 175.900 -0.159 0.000 1.143 261 Y CA 0.783 58.783 58.100 -0.167 0.000 1.257 261 Y CB -0.338 38.109 38.460 -0.021 0.000 0.984 261 Y HN 0.246 nan 8.280 nan 0.000 0.550 262 M N -0.302 119.287 119.600 -0.018 0.000 2.568 262 M HA 0.004 4.484 4.480 0.000 0.000 0.226 262 M C -0.257 175.957 176.300 -0.142 0.000 1.148 262 M CA 0.552 55.811 55.300 -0.068 0.000 1.007 262 M CB 0.017 32.545 32.600 -0.121 0.000 1.651 262 M HN 0.071 nan 8.290 nan 0.000 0.488 263 D N -0.783 119.512 120.400 -0.175 0.000 2.911 263 D HA -0.152 4.488 4.640 0.000 0.000 0.227 263 D C 0.829 177.031 176.300 -0.164 0.000 1.164 263 D CA 0.486 54.385 54.000 -0.169 0.000 0.782 263 D CB -1.532 39.206 40.800 -0.103 0.000 1.094 263 D HN 0.258 nan 8.370 nan 0.000 0.425 264 V N -0.849 118.927 119.914 -0.231 0.000 2.436 264 V HA -0.009 4.111 4.120 0.000 0.000 0.240 264 V C 1.318 177.318 176.094 -0.155 0.000 1.040 264 V CA 0.686 62.829 62.300 -0.262 0.000 1.052 264 V CB 0.478 31.975 31.823 -0.543 0.000 0.707 264 V HN 0.086 nan 8.190 nan 0.000 0.469 265 V N 0.844 120.685 119.914 -0.123 0.000 2.370 265 V HA 0.260 4.380 4.120 0.000 0.000 0.279 265 V C 1.169 177.313 176.094 0.084 0.000 1.029 265 V CA 0.201 62.475 62.300 -0.044 0.000 0.870 265 V CB 1.383 33.171 31.823 -0.058 0.000 0.984 265 V HN 0.372 nan 8.190 nan 0.000 0.451 266 S N 3.724 119.464 115.700 0.067 0.000 2.368 266 S HA -0.015 4.455 4.470 0.000 0.000 0.224 266 S C 0.551 175.219 174.600 0.113 0.000 1.029 266 S CA 0.862 59.142 58.200 0.135 0.000 0.988 266 S CB 0.141 63.373 63.200 0.052 0.000 0.838 266 S HN 0.532 nan 8.310 nan 0.000 0.462 267 V N 3.437 123.338 119.914 -0.021 0.000 2.443 267 V HA 0.305 4.425 4.120 0.000 0.000 0.293 267 V C -2.294 173.711 176.094 -0.148 0.000 1.021 267 V CA -1.674 60.543 62.300 -0.138 0.000 0.848 267 V CB 1.887 33.682 31.823 -0.046 0.000 0.998 267 V HN 0.112 nan 8.190 nan 0.000 0.424 268 P HA 0.160 nan 4.420 nan 0.000 0.254 268 P C -0.377 176.873 177.300 -0.083 0.000 1.631 268 P CA -0.110 62.882 63.100 -0.180 0.000 0.861 268 P CB 0.287 31.818 31.700 -0.282 0.000 1.663 269 L N 0.184 121.396 121.223 -0.018 0.000 2.360 269 L HA 0.338 4.678 4.340 0.000 0.000 0.271 269 L C 0.428 177.401 176.870 0.171 0.000 1.057 269 L CA -0.516 54.360 54.840 0.060 0.000 0.803 269 L CB 1.087 43.187 42.059 0.068 0.000 1.207 269 L HN 0.070 nan 8.230 nan 0.000 0.445 270 C N 1.990 121.384 119.300 0.157 0.000 2.435 270 C HA 0.561 5.021 4.460 0.000 0.000 0.333 270 C C 0.221 175.337 174.990 0.209 0.000 1.202 270 C CA -1.114 58.033 59.018 0.215 0.000 1.830 270 C CB 1.601 29.317 27.740 -0.041 0.000 2.326 270 C HN 0.642 nan 8.230 nan 0.000 0.507 271 R N 2.333 122.911 120.500 0.130 0.000 2.543 271 R HA 0.180 4.520 4.340 0.000 0.000 0.277 271 R C 0.019 176.411 176.300 0.154 0.000 1.074 271 R CA -0.220 55.843 56.100 -0.062 0.000 1.076 271 R CB 0.364 30.494 30.300 -0.283 0.000 0.993 271 R HN 0.579 nan 8.270 nan 0.000 0.459 272 K N 2.936 123.370 120.400 0.057 0.000 2.336 272 K HA 0.023 4.343 4.320 0.000 0.000 0.262 272 K C -1.233 175.367 176.600 0.001 0.000 0.992 272 K CA -1.070 55.248 56.287 0.053 0.000 0.927 272 K CB 0.189 32.696 32.500 0.011 0.000 0.956 272 K HN 0.443 nan 8.250 nan 0.000 0.495 273 P HA -0.018 nan 4.420 nan 0.000 0.247 273 P C -0.271 176.992 177.300 -0.061 0.000 1.225 273 P CA 0.219 63.267 63.100 -0.088 0.000 0.768 273 P CB 0.077 31.701 31.700 -0.126 0.000 1.020 274 F N 1.352 121.325 119.950 0.038 0.000 2.504 274 F HA 0.360 4.887 4.527 0.000 0.000 0.369 274 F C 1.789 177.611 175.800 0.037 0.000 1.082 274 F CA 0.265 58.293 58.000 0.047 0.000 1.216 274 F CB 0.243 39.297 39.000 0.090 0.000 1.108 274 F HN -0.091 nan 8.300 nan 0.000 0.554 275 G N 3.835 112.773 108.800 0.229 0.000 2.535 275 G HA2 0.594 4.554 3.960 0.000 0.000 0.303 275 G HA3 0.594 4.554 3.960 0.000 0.000 0.303 275 G C -2.622 172.354 174.900 0.128 0.000 1.237 275 G CA -1.343 43.840 45.100 0.137 0.000 0.986 275 G HN 0.401 nan 8.290 nan 0.000 0.494 276 P HA 0.280 nan 4.420 nan 0.000 0.276 276 P C -0.231 177.121 177.300 0.086 0.000 1.261 276 P CA -0.411 62.732 63.100 0.071 0.000 0.800 276 P CB 1.183 32.913 31.700 0.049 0.000 1.066 277 V N 1.345 121.309 119.914 0.083 0.000 2.637 277 V HA 0.013 4.133 4.120 0.000 0.000 0.296 277 V C 1.094 177.281 176.094 0.155 0.000 1.046 277 V CA 0.030 62.410 62.300 0.132 0.000 1.066 277 V CB -0.094 31.804 31.823 0.125 0.000 0.968 277 V HN 0.589 nan 8.190 nan 0.000 0.483 278 D N 3.625 124.164 120.400 0.232 0.000 2.493 278 D HA -0.034 4.606 4.640 0.000 0.000 0.240 278 D C 1.258 177.593 176.300 0.057 0.000 1.142 278 D CA 0.056 54.126 54.000 0.116 0.000 0.872 278 D CB 0.970 41.805 40.800 0.058 0.000 1.173 278 D HN 0.600 nan 8.370 nan 0.000 0.467 279 E N 3.396 123.598 120.200 0.005 0.000 2.160 279 E HA -0.238 4.112 4.350 0.000 0.000 0.195 279 E C 1.789 178.368 176.600 -0.036 0.000 0.991 279 E CA 0.912 57.318 56.400 0.011 0.000 0.810 279 E CB -0.073 29.627 29.700 0.000 0.000 0.742 279 E HN 0.658 nan 8.360 nan 0.000 0.466 280 K N 0.173 120.469 120.400 -0.173 0.000 2.280 280 K HA -0.145 4.175 4.320 0.000 0.000 0.202 280 K C 1.338 177.806 176.600 -0.221 0.000 1.047 280 K CA 1.170 57.305 56.287 -0.254 0.000 0.942 280 K CB -0.269 31.993 32.500 -0.397 0.000 0.739 280 K HN 0.107 nan 8.250 nan 0.000 0.457 281 Y N 1.500 121.830 120.300 0.049 0.000 2.523 281 Y HA 0.181 4.731 4.550 0.000 0.000 0.279 281 Y C 1.869 177.817 175.900 0.081 0.000 1.139 281 Y CA -0.236 57.898 58.100 0.058 0.000 1.296 281 Y CB -0.138 38.356 38.460 0.057 0.000 1.045 281 Y HN -0.078 nan 8.280 nan 0.000 0.538 282 L N 0.198 121.544 121.223 0.206 0.000 2.042 282 L HA -0.164 4.176 4.340 0.000 0.000 0.210 282 L C -0.398 176.552 176.870 0.133 0.000 1.076 282 L CA 1.272 56.239 54.840 0.212 0.000 0.749 282 L CB -1.792 40.385 42.059 0.195 0.000 0.893 282 L HN 0.134 nan 8.230 nan 0.000 0.432 283 P HA -0.183 nan 4.420 nan 0.000 0.216 283 P C 1.373 178.707 177.300 0.056 0.000 1.150 283 P CA 1.386 64.509 63.100 0.038 0.000 0.843 283 P CB 0.088 31.807 31.700 0.032 0.000 0.787 284 E N -0.956 119.306 120.200 0.104 0.000 2.072 284 E HA -0.085 4.265 4.350 0.000 0.000 0.190 284 E C 1.951 178.617 176.600 0.110 0.000 0.982 284 E CA 0.787 57.250 56.400 0.105 0.000 0.803 284 E CB -0.498 29.281 29.700 0.132 0.000 0.755 284 E HN 0.219 nan 8.360 nan 0.000 0.453 285 L N 0.869 122.187 121.223 0.159 0.000 2.109 285 L HA -0.148 4.192 4.340 0.000 0.000 0.207 285 L C 2.399 179.397 176.870 0.213 0.000 1.086 285 L CA 0.783 55.748 54.840 0.209 0.000 0.760 285 L CB -0.250 41.981 42.059 0.287 0.000 0.910 285 L HN -0.010 nan 8.230 nan 0.000 0.437 286 K N 0.306 120.745 120.400 0.066 0.000 2.026 286 K HA -0.115 4.205 4.320 0.000 0.000 0.208 286 K C 2.215 178.769 176.600 -0.076 0.000 1.048 286 K CA 1.574 57.730 56.287 -0.218 0.000 0.929 286 K CB -0.373 31.943 32.500 -0.307 0.000 0.713 286 K HN 0.278 nan 8.250 nan 0.000 0.439 287 A N 1.487 124.298 122.820 -0.015 0.000 1.873 287 A HA -0.143 4.177 4.320 0.000 0.000 0.215 287 A C 2.190 179.801 177.584 0.044 0.000 1.186 287 A CA 1.128 53.170 52.037 0.009 0.000 0.616 287 A CB -0.594 18.417 19.000 0.019 0.000 0.823 287 A HN 0.228 nan 8.150 nan 0.000 0.442 288 L N 0.045 121.311 121.223 0.071 0.000 2.042 288 L HA -0.130 4.210 4.340 0.000 0.000 0.210 288 L C 2.617 179.556 176.870 0.116 0.000 1.076 288 L CA 2.363 57.258 54.840 0.092 0.000 0.749 288 L CB -0.859 41.260 42.059 0.101 0.000 0.893 288 L HN 0.347 nan 8.230 nan 0.000 0.432 289 A N -1.452 121.447 122.820 0.132 0.000 1.972 289 A HA -0.204 4.116 4.320 0.000 0.000 0.219 289 A C 2.191 179.841 177.584 0.109 0.000 1.169 289 A CA 1.500 53.628 52.037 0.151 0.000 0.635 289 A CB -0.484 18.639 19.000 0.205 0.000 0.810 289 A HN 0.597 nan 8.150 nan 0.000 0.446 290 Q N -0.160 119.680 119.800 0.066 0.000 1.990 290 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 290 Q C 2.412 178.447 176.000 0.059 0.000 0.980 290 Q CA 2.158 57.987 55.803 0.042 0.000 0.832 290 Q CB -0.567 28.179 28.738 0.012 0.000 0.897 290 Q HN 0.996 nan 8.270 nan 0.000 0.427 291 Q N -0.019 119.822 119.800 0.068 0.000 2.124 291 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 291 Q C 2.140 178.211 176.000 0.118 0.000 0.977 291 Q CA 1.312 57.161 55.803 0.076 0.000 0.850 291 Q CB -0.567 28.213 28.738 0.070 0.000 0.901 291 Q HN 0.250 nan 8.270 nan 0.000 0.429 292 L N -0.265 121.060 121.223 0.170 0.000 2.046 292 L HA -0.142 4.198 4.340 0.000 0.000 0.208 292 L C 2.715 179.700 176.870 0.192 0.000 1.077 292 L CA 1.364 56.379 54.840 0.291 0.000 0.747 292 L CB -0.470 41.810 42.059 0.370 0.000 0.896 292 L HN 0.369 nan 8.230 nan 0.000 0.432 293 M N -0.803 118.879 119.600 0.136 0.000 2.067 293 M HA -0.273 4.207 4.480 0.000 0.000 0.260 293 M C 2.399 178.703 176.300 0.006 0.000 1.069 293 M CA 1.810 57.153 55.300 0.071 0.000 1.117 293 M CB -0.364 32.278 32.600 0.069 0.000 1.334 293 M HN 0.183 nan 8.290 nan 0.000 0.407 294 Q N 0.871 120.682 119.800 0.019 0.000 2.112 294 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 294 Q C 0.855 176.838 176.000 -0.029 0.000 0.987 294 Q CA 1.434 57.236 55.803 -0.003 0.000 0.858 294 Q CB -0.025 28.721 28.738 0.013 0.000 0.905 294 Q HN 0.416 nan 8.270 nan 0.000 0.420 295 E N 0.000 120.190 120.200 -0.016 0.000 2.725 295 E HA 0.000 4.350 4.350 0.000 0.000 0.291 295 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 295 E CB 0.000 29.746 29.700 0.077 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440