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 3m75_1_A DATA FIRST_RESID 8 DATA SEQUENCE PLPTGYFGIP LGLAALSLAW FHLENLFPAA RMVSDVLGIV ASAVWILFIL DATA SEQUENCE MYAYKLRYYF EEVRAEYHSP VRFSFIALIP ITTMLVGDIL YRWNPLIAEV DATA SEQUENCE LIWIGTIGQL LFSTLRVSEL WQGGVFEQKS THPSFYLPAV AANFTSASSL DATA SEQUENCE ALLGYHDLGY LFFGAGMIAW IIFEPVLLQH LRISSLEPQF RATMGIVLAP DATA SEQUENCE AFVCVSAYLS INHGEVDTLA KILWGYGFLQ LFFLLRLFPW IVEKGLNIGL DATA SEQUENCE WAFSVGLASM ANSATAFYHG NVLQGVSIFA FVFSNVMIGL LVLMTIYKLT DATA SEQUENCE KGQFFL 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.059 177.300 -0.402 0.000 1.155 8 P CA 0.000 62.648 63.100 -0.753 0.000 0.800 8 P CB 0.000 31.203 31.700 -0.829 0.000 0.726 9 L N 4.897 125.935 121.223 -0.309 0.000 2.513 9 L HA 0.347 4.688 4.340 0.001 0.000 0.272 9 L C -2.256 174.463 176.870 -0.253 0.000 1.187 9 L CA -0.575 54.088 54.840 -0.295 0.000 0.895 9 L CB -0.095 41.830 42.059 -0.224 0.000 1.147 9 L HN 0.193 nan 8.230 nan 0.000 0.483 10 P HA 0.191 nan 4.420 nan 0.000 0.276 10 P C 0.325 177.577 177.300 -0.080 0.000 1.235 10 P CA -0.187 62.769 63.100 -0.239 0.000 0.772 10 P CB 0.797 32.312 31.700 -0.309 0.000 0.871 11 T N 1.813 116.411 114.554 0.073 0.000 2.833 11 T HA -0.098 4.253 4.350 0.001 0.000 0.269 11 T C 2.023 176.870 174.700 0.245 0.000 1.054 11 T CA 1.746 63.991 62.100 0.242 0.000 1.135 11 T CB -0.697 68.323 68.868 0.254 0.000 0.869 11 T HN 0.608 nan 8.240 nan 0.000 0.466 12 G N -0.116 108.717 108.800 0.054 0.000 2.498 12 G HA2 -0.193 3.768 3.960 0.001 0.000 0.219 12 G HA3 -0.193 3.768 3.960 0.001 0.000 0.219 12 G C 1.060 176.060 174.900 0.168 0.000 1.119 12 G CA 0.215 45.340 45.100 0.042 0.000 0.766 12 G HN 0.449 nan 8.290 nan 0.000 0.552 13 Y N -0.209 120.014 120.300 -0.129 0.000 2.483 13 Y HA 0.058 4.609 4.550 0.001 0.000 0.291 13 Y C 2.063 177.939 175.900 -0.040 0.000 1.143 13 Y CA -0.194 57.761 58.100 -0.241 0.000 1.289 13 Y CB -0.448 37.635 38.460 -0.628 0.000 0.983 13 Y HN 0.246 nan 8.280 nan 0.000 0.556 14 F N -0.792 119.273 119.950 0.191 0.000 2.494 14 F HA -0.096 4.432 4.527 0.002 0.000 0.298 14 F C 2.384 178.286 175.800 0.171 0.000 1.106 14 F CA 1.099 59.260 58.000 0.269 0.000 1.452 14 F CB -0.678 38.432 39.000 0.184 0.000 1.085 14 F HN 0.023 nan 8.300 nan 0.000 0.569 15 G N 0.129 109.078 108.800 0.249 0.000 2.470 15 G HA2 -0.188 3.773 3.960 0.001 0.000 0.220 15 G HA3 -0.188 3.773 3.960 0.001 0.000 0.220 15 G C 1.724 176.637 174.900 0.022 0.000 1.121 15 G CA 0.693 45.904 45.100 0.184 0.000 0.766 15 G HN 0.365 nan 8.290 nan 0.000 0.553 16 I N 1.563 121.972 120.570 -0.268 0.000 2.133 16 I HA -0.084 4.086 4.170 0.001 0.000 0.238 16 I C 0.078 175.984 176.117 -0.351 0.000 1.074 16 I CA 1.016 61.828 61.300 -0.812 0.000 1.342 16 I CB -0.875 36.607 38.000 -0.864 0.000 1.053 16 I HN 0.106 nan 8.210 nan 0.000 0.404 17 P HA -0.166 nan 4.420 nan 0.000 0.220 17 P C 2.019 179.358 177.300 0.066 0.000 1.148 17 P CA 1.375 64.468 63.100 -0.013 0.000 0.803 17 P CB 0.003 31.755 31.700 0.086 0.000 0.782 18 L N 0.089 121.385 121.223 0.122 0.000 1.970 18 L HA -0.109 4.231 4.340 0.001 0.000 0.212 18 L C 2.550 179.502 176.870 0.136 0.000 1.071 18 L CA 2.409 57.327 54.840 0.130 0.000 0.751 18 L CB -1.356 40.803 42.059 0.167 0.000 0.889 18 L HN -0.003 nan 8.230 nan 0.000 0.432 19 G N -0.251 108.672 108.800 0.205 0.000 2.418 19 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 19 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 19 G C 1.545 176.587 174.900 0.237 0.000 1.158 19 G CA 0.990 46.265 45.100 0.293 0.000 0.771 19 G HN 0.391 nan 8.290 nan 0.000 0.545 20 L N 0.507 121.851 121.223 0.202 0.000 2.056 20 L HA -0.013 4.327 4.340 0.001 0.000 0.207 20 L C 3.400 180.325 176.870 0.091 0.000 1.078 20 L CA 0.957 55.884 54.840 0.145 0.000 0.749 20 L CB -0.401 41.710 42.059 0.087 0.000 0.901 20 L HN 0.313 nan 8.230 nan 0.000 0.433 21 A N 0.113 122.968 122.820 0.059 0.000 1.873 21 A HA -0.129 4.191 4.320 0.001 0.000 0.215 21 A C 2.543 180.143 177.584 0.027 0.000 1.186 21 A CA 1.601 53.648 52.037 0.016 0.000 0.616 21 A CB -0.719 18.263 19.000 -0.029 0.000 0.823 21 A HN 0.374 nan 8.150 nan 0.000 0.442 22 A N -0.631 122.222 122.820 0.054 0.000 1.940 22 A HA -0.069 4.252 4.320 0.001 0.000 0.219 22 A C 2.132 179.773 177.584 0.095 0.000 1.176 22 A CA 1.782 53.858 52.037 0.065 0.000 0.631 22 A CB -0.580 18.468 19.000 0.081 0.000 0.814 22 A HN 0.630 nan 8.150 nan 0.000 0.446 23 L N -0.325 120.970 121.223 0.121 0.000 2.093 23 L HA -0.071 4.270 4.340 0.001 0.000 0.208 23 L C 2.623 179.656 176.870 0.271 0.000 1.085 23 L CA 2.281 57.227 54.840 0.177 0.000 0.755 23 L CB -0.655 41.504 42.059 0.167 0.000 0.904 23 L HN 0.374 nan 8.230 nan 0.000 0.435 24 S N -0.748 115.056 115.700 0.172 0.000 2.365 24 S HA -0.218 4.253 4.470 0.001 0.000 0.225 24 S C 2.031 176.719 174.600 0.147 0.000 1.039 24 S CA 1.893 60.185 58.200 0.153 0.000 1.033 24 S CB -0.413 62.816 63.200 0.049 0.000 0.887 24 S HN 0.502 nan 8.310 nan 0.000 0.447 25 L N 0.890 122.137 121.223 0.040 0.000 2.141 25 L HA -0.010 4.331 4.340 0.001 0.000 0.209 25 L C 2.960 179.775 176.870 -0.091 0.000 1.094 25 L CA 0.991 55.769 54.840 -0.102 0.000 0.763 25 L CB -0.731 41.262 42.059 -0.111 0.000 0.908 25 L HN 0.420 nan 8.230 nan 0.000 0.437 26 A N -0.209 122.689 122.820 0.131 0.000 1.865 26 A HA -0.244 4.077 4.320 0.001 0.000 0.217 26 A C 1.915 179.655 177.584 0.261 0.000 1.191 26 A CA 1.672 53.849 52.037 0.234 0.000 0.623 26 A CB -1.057 18.073 19.000 0.215 0.000 0.826 26 A HN 0.499 nan 8.150 nan 0.000 0.444 27 W N -1.520 119.924 121.300 0.240 0.000 2.374 27 W HA -0.086 4.574 4.660 0.001 0.000 0.288 27 W C 1.965 178.560 176.519 0.126 0.000 1.218 27 W CA 1.023 58.516 57.345 0.247 0.000 1.245 27 W CB -0.522 29.066 29.460 0.213 0.000 1.126 27 W HN 0.427 nan 8.180 nan 0.000 0.545 28 F N 0.158 120.174 119.950 0.109 0.000 2.161 28 F HA -0.272 4.256 4.527 0.001 0.000 0.300 28 F C 2.315 178.098 175.800 -0.027 0.000 1.089 28 F CA 1.819 59.788 58.000 -0.052 0.000 1.282 28 F CB -0.516 38.334 39.000 -0.250 0.000 1.010 28 F HN -0.067 nan 8.300 nan 0.000 0.485 29 H N -0.188 118.981 119.070 0.164 0.000 2.556 29 H HA 0.136 4.693 4.556 0.001 0.000 0.268 29 H C 1.889 177.187 175.328 -0.050 0.000 0.996 29 H CA 0.709 56.779 56.048 0.037 0.000 1.157 29 H CB -0.250 29.561 29.762 0.081 0.000 1.355 29 H HN 0.351 nan 8.280 nan 0.000 0.597 30 L N -0.178 121.071 121.223 0.043 0.000 2.640 30 L HA 0.065 4.406 4.340 0.001 0.000 0.230 30 L C 2.227 179.103 176.870 0.010 0.000 1.123 30 L CA 0.135 54.968 54.840 -0.012 0.000 0.900 30 L CB 0.209 42.214 42.059 -0.091 0.000 1.146 30 L HN 0.160 nan 8.230 nan 0.000 0.484 31 E N 1.651 121.805 120.200 -0.078 0.000 2.130 31 E HA -0.262 4.089 4.350 0.001 0.000 0.196 31 E C 1.569 178.125 176.600 -0.073 0.000 0.998 31 E CA 1.862 58.188 56.400 -0.123 0.000 0.806 31 E CB 0.170 29.692 29.700 -0.297 0.000 0.738 31 E HN 0.591 nan 8.360 nan 0.000 0.459 32 N N 0.197 118.859 118.700 -0.064 0.000 2.453 32 N HA -0.154 4.587 4.740 0.001 0.000 0.183 32 N C 1.582 177.115 175.510 0.038 0.000 1.041 32 N CA 1.004 54.041 53.050 -0.021 0.000 0.900 32 N CB -0.241 38.234 38.487 -0.020 0.000 0.961 32 N HN 0.330 nan 8.380 nan 0.000 0.443 33 L N -2.595 118.668 121.223 0.068 0.000 2.547 33 L HA 0.338 4.679 4.340 0.001 0.000 0.218 33 L C -0.381 176.601 176.870 0.186 0.000 1.048 33 L CA 0.037 54.947 54.840 0.115 0.000 0.859 33 L CB 0.357 42.479 42.059 0.105 0.000 1.128 33 L HN 0.033 nan 8.230 nan 0.000 0.483 34 F N 1.189 121.127 119.950 -0.020 0.000 2.949 34 F HA 0.440 4.966 4.527 -0.001 0.000 0.376 34 F C -2.379 173.432 175.800 0.018 0.000 1.205 34 F CA -2.816 55.184 58.000 0.000 0.000 1.155 34 F CB 1.133 40.126 39.000 -0.011 0.000 1.495 34 F HN -0.236 nan 8.300 nan 0.000 0.551 35 P HA -0.195 nan 4.420 nan 0.000 0.216 35 P C 1.526 178.591 177.300 -0.392 0.000 1.150 35 P CA 2.330 65.287 63.100 -0.239 0.000 0.843 35 P CB 0.165 31.775 31.700 -0.149 0.000 0.787 36 A N -0.162 122.198 122.820 -0.766 0.000 2.076 36 A HA -0.109 4.212 4.320 0.001 0.000 0.220 36 A C 2.264 179.578 177.584 -0.451 0.000 1.160 36 A CA 1.771 53.403 52.037 -0.675 0.000 0.653 36 A CB -1.467 17.013 19.000 -0.867 0.000 0.801 36 A HN 0.211 nan 8.150 nan 0.000 0.455 37 A N 0.036 122.619 122.820 -0.395 0.000 1.978 37 A HA -0.167 4.154 4.320 0.001 0.000 0.220 37 A C 2.133 179.785 177.584 0.113 0.000 1.170 37 A CA 2.039 54.201 52.037 0.208 0.000 0.636 37 A CB -0.412 18.843 19.000 0.424 0.000 0.810 37 A HN 0.471 nan 8.150 nan 0.000 0.448 38 R N -0.305 120.178 120.500 -0.029 0.000 2.081 38 R HA -0.107 4.233 4.340 0.001 0.000 0.235 38 R C 2.093 178.407 176.300 0.023 0.000 1.131 38 R CA 2.039 58.135 56.100 -0.007 0.000 0.960 38 R CB -0.622 29.641 30.300 -0.062 0.000 0.856 38 R HN 0.517 nan 8.270 nan 0.000 0.436 39 M N -0.043 119.537 119.600 -0.034 0.000 2.117 39 M HA -0.117 4.364 4.480 0.001 0.000 0.262 39 M C 1.668 177.927 176.300 -0.069 0.000 1.065 39 M CA 1.749 57.030 55.300 -0.031 0.000 1.114 39 M CB -0.294 32.269 32.600 -0.062 0.000 1.361 39 M HN 0.112 nan 8.290 nan 0.000 0.408 40 V N -0.005 119.813 119.914 -0.159 0.000 2.295 40 V HA -0.238 3.883 4.120 0.001 0.000 0.246 40 V C 2.644 178.588 176.094 -0.251 0.000 1.049 40 V CA 2.055 64.139 62.300 -0.361 0.000 1.024 40 V CB -1.172 30.125 31.823 -0.876 0.000 0.648 40 V HN 0.621 nan 8.190 nan 0.000 0.447 41 S N -0.241 115.434 115.700 -0.042 0.000 2.359 41 S HA -0.253 4.217 4.470 0.001 0.000 0.224 41 S C 1.776 176.429 174.600 0.088 0.000 1.035 41 S CA 2.016 60.282 58.200 0.110 0.000 1.018 41 S CB -0.459 62.907 63.200 0.276 0.000 0.876 41 S HN 0.649 nan 8.310 nan 0.000 0.448 42 D N 0.567 121.037 120.400 0.117 0.000 2.117 42 D HA -0.050 4.591 4.640 0.001 0.000 0.197 42 D C 2.115 178.517 176.300 0.170 0.000 0.987 42 D CA 1.110 55.244 54.000 0.223 0.000 0.829 42 D CB -0.639 40.339 40.800 0.296 0.000 0.961 42 D HN 0.301 nan 8.370 nan 0.000 0.460 43 V N 1.001 120.950 119.914 0.058 0.000 2.261 43 V HA -0.222 3.899 4.120 0.001 0.000 0.246 43 V C 2.673 178.772 176.094 0.009 0.000 1.047 43 V CA 1.200 63.508 62.300 0.013 0.000 1.015 43 V CB -0.523 31.273 31.823 -0.046 0.000 0.642 43 V HN 0.199 nan 8.190 nan 0.000 0.446 44 L N 0.341 121.552 121.223 -0.021 0.000 2.042 44 L HA -0.136 4.205 4.340 0.001 0.000 0.210 44 L C 2.607 179.499 176.870 0.037 0.000 1.076 44 L CA 1.827 56.664 54.840 -0.004 0.000 0.749 44 L CB -1.094 40.956 42.059 -0.016 0.000 0.893 44 L HN 0.492 nan 8.230 nan 0.000 0.432 45 G N -0.067 108.773 108.800 0.067 0.000 2.408 45 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 45 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 45 G C 1.585 176.563 174.900 0.129 0.000 1.150 45 G CA 0.542 45.694 45.100 0.086 0.000 0.776 45 G HN 0.279 nan 8.290 nan 0.000 0.542 46 I N 0.301 120.961 120.570 0.151 0.000 2.252 46 I HA -0.127 4.044 4.170 0.001 0.000 0.245 46 I C 2.753 178.896 176.117 0.042 0.000 1.102 46 I CA 0.393 61.752 61.300 0.097 0.000 1.385 46 I CB -0.143 37.887 38.000 0.049 0.000 1.064 46 I HN 0.018 nan 8.210 nan 0.000 0.414 47 V N 1.019 120.947 119.914 0.022 0.000 2.295 47 V HA -0.299 3.822 4.120 0.001 0.000 0.246 47 V C 2.718 178.803 176.094 -0.015 0.000 1.049 47 V CA 2.038 64.332 62.300 -0.009 0.000 1.024 47 V CB -1.055 30.759 31.823 -0.016 0.000 0.648 47 V HN 0.492 nan 8.190 nan 0.000 0.447 48 A N -0.366 122.457 122.820 0.006 0.000 1.902 48 A HA -0.215 4.106 4.320 0.001 0.000 0.217 48 A C 2.485 180.095 177.584 0.043 0.000 1.181 48 A CA 2.322 54.360 52.037 0.002 0.000 0.623 48 A CB -0.721 18.286 19.000 0.011 0.000 0.818 48 A HN 0.512 nan 8.150 nan 0.000 0.443 49 S N -0.168 115.572 115.700 0.067 0.000 2.368 49 S HA -0.023 4.448 4.470 0.001 0.000 0.225 49 S C 2.309 177.020 174.600 0.185 0.000 1.030 49 S CA 1.154 59.440 58.200 0.143 0.000 0.999 49 S CB -0.464 62.809 63.200 0.122 0.000 0.844 49 S HN 0.799 nan 8.310 nan 0.000 0.459 50 A N 1.199 124.061 122.820 0.070 0.000 1.877 50 A HA -0.046 4.275 4.320 0.001 0.000 0.216 50 A C 2.342 179.892 177.584 -0.057 0.000 1.186 50 A CA 1.529 53.576 52.037 0.017 0.000 0.620 50 A CB -0.933 18.054 19.000 -0.022 0.000 0.822 50 A HN 0.339 nan 8.150 nan 0.000 0.443 51 V N -2.004 117.827 119.914 -0.140 0.000 2.343 51 V HA -0.268 3.853 4.120 0.001 0.000 0.247 51 V C 2.188 178.003 176.094 -0.465 0.000 1.051 51 V CA 1.921 63.971 62.300 -0.416 0.000 1.036 51 V CB -1.027 30.500 31.823 -0.493 0.000 0.654 51 V HN 0.862 nan 8.190 nan 0.000 0.451 52 W N 0.730 121.851 121.300 -0.298 0.000 2.335 52 W HA -0.213 4.447 4.660 0.000 0.000 0.311 52 W C 2.202 178.726 176.519 0.008 0.000 1.213 52 W CA 1.969 59.257 57.345 -0.094 0.000 1.274 52 W CB -0.325 29.152 29.460 0.028 0.000 1.148 52 W HN 0.188 nan 8.180 nan 0.000 0.498 53 I N 0.245 120.814 120.570 -0.001 0.000 2.151 53 I HA -0.343 3.828 4.170 0.001 0.000 0.243 53 I C 2.458 178.472 176.117 -0.171 0.000 1.080 53 I CA 1.618 62.809 61.300 -0.182 0.000 1.339 53 I CB -0.988 37.024 38.000 0.020 0.000 1.039 53 I HN 0.107 nan 8.210 nan 0.000 0.409 54 L N 0.308 121.465 121.223 -0.110 0.000 2.012 54 L HA -0.225 4.116 4.340 0.001 0.000 0.210 54 L C 2.226 179.162 176.870 0.111 0.000 1.073 54 L CA 2.043 56.872 54.840 -0.018 0.000 0.748 54 L CB -0.681 41.367 42.059 -0.018 0.000 0.891 54 L HN 0.041 nan 8.230 nan 0.000 0.431 55 F N -0.568 119.267 119.950 -0.192 0.000 2.259 55 F HA -0.115 4.413 4.527 0.001 0.000 0.298 55 F C 2.500 178.239 175.800 -0.102 0.000 1.088 55 F CA 0.413 58.225 58.000 -0.312 0.000 1.358 55 F CB -0.916 37.566 39.000 -0.863 0.000 1.040 55 F HN 0.061 nan 8.300 nan 0.000 0.505 56 I N -0.125 120.461 120.570 0.027 0.000 2.179 56 I HA -0.275 3.896 4.170 0.001 0.000 0.242 56 I C 2.480 178.646 176.117 0.081 0.000 1.088 56 I CA 1.258 62.569 61.300 0.018 0.000 1.357 56 I CB -1.228 36.474 38.000 -0.497 0.000 1.051 56 I HN 0.131 nan 8.210 nan 0.000 0.409 57 L N -0.413 120.820 121.223 0.017 0.000 2.046 57 L HA -0.223 4.118 4.340 0.001 0.000 0.208 57 L C 2.688 179.634 176.870 0.126 0.000 1.077 57 L CA 1.314 56.190 54.840 0.061 0.000 0.747 57 L CB -0.431 41.642 42.059 0.025 0.000 0.896 57 L HN 0.205 nan 8.230 nan 0.000 0.432 58 M N -1.945 117.724 119.600 0.115 0.000 2.175 58 M HA -0.235 4.246 4.480 0.001 0.000 0.264 58 M C 2.292 178.698 176.300 0.177 0.000 1.063 58 M CA 1.790 57.142 55.300 0.086 0.000 1.119 58 M CB -0.410 32.184 32.600 -0.010 0.000 1.377 58 M HN 0.146 nan 8.290 nan 0.000 0.415 59 Y N 0.656 121.042 120.300 0.144 0.000 2.314 59 Y HA -0.070 4.481 4.550 0.001 0.000 0.293 59 Y C 2.421 178.414 175.900 0.154 0.000 1.129 59 Y CA 1.243 59.447 58.100 0.173 0.000 1.201 59 Y CB -0.141 38.480 38.460 0.267 0.000 0.999 59 Y HN 0.166 nan 8.280 nan 0.000 0.541 60 A N -0.764 122.202 122.820 0.243 0.000 1.933 60 A HA -0.263 4.057 4.320 0.001 0.000 0.218 60 A C 2.043 179.695 177.584 0.114 0.000 1.175 60 A CA 1.707 53.833 52.037 0.149 0.000 0.628 60 A CB -1.420 17.654 19.000 0.124 0.000 0.814 60 A HN 0.686 nan 8.150 nan 0.000 0.444 61 Y N 0.372 120.709 120.300 0.061 0.000 2.181 61 Y HA -0.211 4.340 4.550 0.002 0.000 0.288 61 Y C 2.435 178.432 175.900 0.162 0.000 1.146 61 Y CA 2.323 60.507 58.100 0.140 0.000 1.164 61 Y CB -0.106 38.453 38.460 0.165 0.000 0.982 61 Y HN 0.298 nan 8.280 nan 0.000 0.515 62 K N 0.124 120.660 120.400 0.228 0.000 2.057 62 K HA -0.191 4.130 4.320 0.001 0.000 0.207 62 K C 1.967 178.573 176.600 0.010 0.000 1.049 62 K CA 1.732 58.075 56.287 0.094 0.000 0.931 62 K CB -0.352 31.972 32.500 -0.293 0.000 0.714 62 K HN 0.399 nan 8.250 nan 0.000 0.440 63 L N 0.341 121.512 121.223 -0.086 0.000 2.141 63 L HA -0.149 4.191 4.340 0.001 0.000 0.209 63 L C 2.649 179.540 176.870 0.034 0.000 1.094 63 L CA 0.886 55.754 54.840 0.047 0.000 0.763 63 L CB -0.227 41.877 42.059 0.075 0.000 0.908 63 L HN 0.125 nan 8.230 nan 0.000 0.437 64 R N -0.616 119.780 120.500 -0.172 0.000 2.075 64 R HA -0.112 4.229 4.340 0.001 0.000 0.226 64 R C 1.499 177.448 176.300 -0.585 0.000 1.114 64 R CA 1.732 57.542 56.100 -0.484 0.000 0.972 64 R CB -0.257 29.553 30.300 -0.816 0.000 0.869 64 R HN 0.278 nan 8.270 nan 0.000 0.437 65 Y N -2.543 117.637 120.300 -0.200 0.000 2.430 65 Y HA 0.277 4.828 4.550 0.001 0.000 0.248 65 Y C -0.070 175.623 175.900 -0.346 0.000 1.108 65 Y CA -0.215 57.687 58.100 -0.329 0.000 1.264 65 Y CB 0.561 38.670 38.460 -0.586 0.000 1.172 65 Y HN -0.041 nan 8.280 nan 0.000 0.520 66 Y N -1.786 118.555 120.300 0.067 0.000 2.629 66 Y HA 0.155 4.706 4.550 0.001 0.000 0.282 66 Y C 1.041 176.963 175.900 0.037 0.000 0.994 66 Y CA -1.080 57.052 58.100 0.054 0.000 1.126 66 Y CB -0.364 38.113 38.460 0.028 0.000 1.187 66 Y HN 0.028 nan 8.280 nan 0.000 0.600 67 F N 1.349 121.319 119.950 0.034 0.000 2.161 67 F HA -0.186 4.342 4.527 0.001 0.000 0.300 67 F C 1.926 177.754 175.800 0.047 0.000 1.089 67 F CA 1.839 59.843 58.000 0.007 0.000 1.282 67 F CB 0.339 39.319 39.000 -0.033 0.000 1.010 67 F HN 0.104 nan 8.300 nan 0.000 0.485 68 E N 0.269 120.519 120.200 0.084 0.000 2.204 68 E HA -0.251 4.100 4.350 0.001 0.000 0.195 68 E C 2.092 178.678 176.600 -0.022 0.000 0.990 68 E CA 1.210 57.622 56.400 0.020 0.000 0.821 68 E CB -0.471 29.286 29.700 0.095 0.000 0.750 68 E HN 0.664 nan 8.360 nan 0.000 0.477 69 E N 0.651 120.861 120.200 0.017 0.000 2.072 69 E HA -0.124 4.227 4.350 0.001 0.000 0.191 69 E C 2.056 178.632 176.600 -0.041 0.000 0.985 69 E CA 0.938 57.349 56.400 0.017 0.000 0.801 69 E CB 0.243 29.972 29.700 0.047 0.000 0.750 69 E HN -0.003 nan 8.360 nan 0.000 0.452 70 V N 1.292 121.115 119.914 -0.152 0.000 2.295 70 V HA -0.243 3.878 4.120 0.001 0.000 0.246 70 V C 2.622 178.604 176.094 -0.186 0.000 1.049 70 V CA 2.050 64.246 62.300 -0.174 0.000 1.024 70 V CB -0.661 30.974 31.823 -0.314 0.000 0.648 70 V HN 0.296 nan 8.190 nan 0.000 0.447 71 R N 0.148 120.410 120.500 -0.398 0.000 2.096 71 R HA -0.219 4.121 4.340 0.001 0.000 0.240 71 R C 2.307 178.667 176.300 0.099 0.000 1.139 71 R CA 1.882 57.869 56.100 -0.188 0.000 0.952 71 R CB -0.459 29.749 30.300 -0.154 0.000 0.854 71 R HN 0.511 nan 8.270 nan 0.000 0.436 72 A N 1.552 124.422 122.820 0.083 0.000 1.898 72 A HA -0.215 4.105 4.320 0.001 0.000 0.216 72 A C 1.954 179.631 177.584 0.156 0.000 1.181 72 A CA 1.723 53.844 52.037 0.140 0.000 0.620 72 A CB -0.524 18.534 19.000 0.097 0.000 0.819 72 A HN 0.706 nan 8.150 nan 0.000 0.442 73 E N -1.749 118.537 120.200 0.142 0.000 2.106 73 E HA -0.256 4.095 4.350 0.001 0.000 0.192 73 E C 1.938 178.678 176.600 0.234 0.000 0.984 73 E CA 1.414 57.927 56.400 0.190 0.000 0.806 73 E CB -0.620 29.197 29.700 0.195 0.000 0.750 73 E HN 0.677 nan 8.360 nan 0.000 0.458 74 Y N 1.654 122.001 120.300 0.078 0.000 2.145 74 Y HA -0.215 4.335 4.550 0.001 0.000 0.286 74 Y C 2.107 177.978 175.900 -0.049 0.000 1.145 74 Y CA 2.116 60.234 58.100 0.030 0.000 1.148 74 Y CB -0.131 38.233 38.460 -0.160 0.000 0.981 74 Y HN 0.122 nan 8.280 nan 0.000 0.507 75 H N -0.909 118.204 119.070 0.072 0.000 2.535 75 H HA 0.093 4.650 4.556 0.001 0.000 0.273 75 H C 1.005 176.310 175.328 -0.038 0.000 0.983 75 H CA 0.817 56.837 56.048 -0.047 0.000 1.238 75 H CB -0.265 29.537 29.762 0.066 0.000 1.412 75 H HN 0.151 nan 8.280 nan 0.000 0.562 76 S N 3.057 118.843 115.700 0.144 0.000 2.537 76 S HA 0.015 4.486 4.470 0.001 0.000 0.286 76 S C -1.256 173.452 174.600 0.179 0.000 1.299 76 S CA -1.227 57.057 58.200 0.140 0.000 1.067 76 S CB 1.068 64.364 63.200 0.161 0.000 0.864 76 S HN 0.137 nan 8.310 nan 0.000 0.494 77 P HA 0.027 nan 4.420 nan 0.000 0.237 77 P C 0.924 178.414 177.300 0.316 0.000 1.178 77 P CA 0.376 63.605 63.100 0.215 0.000 0.766 77 P CB 0.154 31.926 31.700 0.120 0.000 0.876 78 V N 0.015 120.005 119.914 0.127 0.000 2.854 78 V HA 0.130 4.250 4.120 0.001 0.000 0.236 78 V C 2.533 178.644 176.094 0.028 0.000 1.157 78 V CA 0.736 63.007 62.300 -0.049 0.000 1.187 78 V CB -0.523 31.115 31.823 -0.308 0.000 0.949 78 V HN -0.047 nan 8.190 nan 0.000 0.488 79 R N 0.528 121.129 120.500 0.169 0.000 2.235 79 R HA -0.054 4.287 4.340 0.001 0.000 0.213 79 R C 2.235 178.679 176.300 0.241 0.000 1.059 79 R CA 1.435 57.710 56.100 0.293 0.000 0.997 79 R CB -0.397 30.075 30.300 0.287 0.000 0.884 79 R HN 0.715 nan 8.270 nan 0.000 0.462 80 F N 0.187 120.197 119.950 0.101 0.000 2.202 80 F HA -0.090 4.438 4.527 0.002 0.000 0.301 80 F C 1.899 177.813 175.800 0.190 0.000 1.082 80 F CA 0.882 58.955 58.000 0.121 0.000 1.313 80 F CB -0.569 38.382 39.000 -0.082 0.000 1.024 80 F HN -0.226 nan 8.300 nan 0.000 0.495 81 S N 0.800 115.858 115.700 -1.070 0.000 2.383 81 S HA -0.152 4.319 4.470 0.001 0.000 0.229 81 S C 1.564 175.842 174.600 -0.537 0.000 1.030 81 S CA 1.557 59.141 58.200 -1.026 0.000 1.002 81 S CB -0.781 61.745 63.200 -1.124 0.000 0.829 81 S HN 0.448 nan 8.310 nan 0.000 0.467 82 F N 1.327 121.182 119.950 -0.158 0.000 2.365 82 F HA 0.095 4.622 4.527 0.001 0.000 0.300 82 F C 1.847 177.552 175.800 -0.158 0.000 1.090 82 F CA 0.189 58.139 58.000 -0.084 0.000 1.408 82 F CB -0.712 38.294 39.000 0.009 0.000 1.060 82 F HN 0.168 nan 8.300 nan 0.000 0.534 83 I N -0.016 120.517 120.570 -0.063 0.000 2.454 83 I HA -0.299 3.871 4.170 0.001 0.000 0.254 83 I C 2.548 178.307 176.117 -0.596 0.000 1.156 83 I CA 1.032 62.131 61.300 -0.334 0.000 1.433 83 I CB -0.674 37.159 38.000 -0.279 0.000 1.082 83 I HN 0.115 nan 8.210 nan 0.000 0.432 84 A N 0.834 123.324 122.820 -0.551 0.000 2.070 84 A HA -0.127 4.194 4.320 0.001 0.000 0.220 84 A C 2.239 179.656 177.584 -0.278 0.000 1.159 84 A CA 1.117 52.886 52.037 -0.447 0.000 0.656 84 A CB -0.720 18.140 19.000 -0.233 0.000 0.800 84 A HN 0.431 nan 8.150 nan 0.000 0.453 85 L N -0.672 120.425 121.223 -0.209 0.000 2.191 85 L HA -0.192 4.148 4.340 0.001 0.000 0.212 85 L C 2.290 179.018 176.870 -0.237 0.000 1.103 85 L CA 0.921 55.699 54.840 -0.103 0.000 0.769 85 L CB -0.542 41.560 42.059 0.073 0.000 0.908 85 L HN 0.421 nan 8.230 nan 0.000 0.438 86 I N 0.200 120.458 120.570 -0.520 0.000 2.133 86 I HA -0.159 4.011 4.170 0.001 0.000 0.238 86 I C -0.195 175.790 176.117 -0.220 0.000 1.074 86 I CA 1.241 62.152 61.300 -0.648 0.000 1.342 86 I CB -1.558 35.919 38.000 -0.872 0.000 1.053 86 I HN 0.198 nan 8.210 nan 0.000 0.404 87 P HA -0.115 nan 4.420 nan 0.000 0.221 87 P C 1.900 179.154 177.300 -0.077 0.000 1.150 87 P CA 1.544 64.586 63.100 -0.097 0.000 0.800 87 P CB -0.032 31.603 31.700 -0.108 0.000 0.787 88 I N 0.678 121.197 120.570 -0.086 0.000 2.142 88 I HA -0.227 3.944 4.170 0.001 0.000 0.240 88 I C 2.609 178.698 176.117 -0.047 0.000 1.078 88 I CA 2.424 63.690 61.300 -0.057 0.000 1.343 88 I CB -1.272 36.711 38.000 -0.028 0.000 1.046 88 I HN 0.098 nan 8.210 nan 0.000 0.405 89 T N -2.757 111.805 114.554 0.013 0.000 2.867 89 T HA -0.124 4.227 4.350 0.001 0.000 0.268 89 T C 1.794 176.337 174.700 -0.263 0.000 1.057 89 T CA 1.644 63.749 62.100 0.008 0.000 1.136 89 T CB -0.795 68.266 68.868 0.322 0.000 0.874 89 T HN 0.221 nan 8.240 nan 0.000 0.466 90 T N 2.280 116.776 114.554 -0.095 0.000 2.684 90 T HA 0.002 4.353 4.350 0.001 0.000 0.267 90 T C 2.006 176.518 174.700 -0.312 0.000 1.036 90 T CA 1.686 63.657 62.100 -0.215 0.000 1.148 90 T CB -0.436 68.516 68.868 0.140 0.000 0.863 90 T HN 0.374 nan 8.240 nan 0.000 0.436 91 M N 0.338 119.817 119.600 -0.202 0.000 2.117 91 M HA 0.008 4.489 4.480 0.001 0.000 0.262 91 M C 2.248 178.407 176.300 -0.234 0.000 1.065 91 M CA 1.484 56.657 55.300 -0.211 0.000 1.114 91 M CB -0.569 31.919 32.600 -0.188 0.000 1.361 91 M HN 0.197 nan 8.290 nan 0.000 0.408 92 L N -0.724 120.366 121.223 -0.221 0.000 2.093 92 L HA -0.163 4.178 4.340 0.001 0.000 0.208 92 L C 2.407 179.125 176.870 -0.254 0.000 1.085 92 L CA 0.755 55.477 54.840 -0.196 0.000 0.755 92 L CB -0.629 41.353 42.059 -0.129 0.000 0.904 92 L HN 0.116 nan 8.230 nan 0.000 0.435 93 V N 0.174 119.850 119.914 -0.397 0.000 2.427 93 V HA -0.190 3.931 4.120 0.001 0.000 0.248 93 V C 2.646 178.555 176.094 -0.309 0.000 1.051 93 V CA 1.891 63.929 62.300 -0.437 0.000 1.048 93 V CB -1.227 30.068 31.823 -0.880 0.000 0.666 93 V HN 0.567 nan 8.190 nan 0.000 0.456 94 G N -0.010 108.607 108.800 -0.305 0.000 2.476 94 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 94 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 94 G C 1.232 176.048 174.900 -0.141 0.000 1.164 94 G CA 1.202 46.197 45.100 -0.176 0.000 0.768 94 G HN 0.507 nan 8.290 nan 0.000 0.560 95 D N 0.533 120.815 120.400 -0.197 0.000 2.117 95 D HA -0.074 4.567 4.640 0.001 0.000 0.197 95 D C 2.538 178.689 176.300 -0.249 0.000 0.987 95 D CA 0.506 54.372 54.000 -0.222 0.000 0.829 95 D CB -0.201 40.462 40.800 -0.229 0.000 0.961 95 D HN 0.397 nan 8.370 nan 0.000 0.460 96 I N 0.545 120.970 120.570 -0.242 0.000 2.142 96 I HA -0.231 3.940 4.170 0.001 0.000 0.240 96 I C 2.320 178.261 176.117 -0.294 0.000 1.078 96 I CA 0.804 61.927 61.300 -0.295 0.000 1.343 96 I CB -0.157 37.742 38.000 -0.169 0.000 1.046 96 I HN -0.036 nan 8.210 nan 0.000 0.405 97 L N -0.764 120.403 121.223 -0.093 0.000 2.275 97 L HA -0.219 4.122 4.340 0.001 0.000 0.215 97 L C 2.528 179.398 176.870 0.000 0.000 1.119 97 L CA 0.869 55.751 54.840 0.069 0.000 0.790 97 L CB -0.723 41.405 42.059 0.116 0.000 0.919 97 L HN 0.273 nan 8.230 nan 0.000 0.443 98 Y N 1.987 122.173 120.300 -0.191 0.000 2.241 98 Y HA -0.319 4.232 4.550 0.001 0.000 0.286 98 Y C 2.786 178.557 175.900 -0.216 0.000 1.166 98 Y CA 1.862 59.857 58.100 -0.174 0.000 1.203 98 Y CB -0.168 38.168 38.460 -0.207 0.000 0.977 98 Y HN 0.213 nan 8.280 nan 0.000 0.529 99 R N -1.574 118.721 120.500 -0.342 0.000 2.237 99 R HA -0.149 4.192 4.340 0.001 0.000 0.219 99 R C 1.252 177.309 176.300 -0.405 0.000 1.080 99 R CA 1.521 57.342 56.100 -0.466 0.000 0.995 99 R CB -0.687 29.143 30.300 -0.783 0.000 0.875 99 R HN 0.382 nan 8.270 nan 0.000 0.462 100 W N -0.127 121.124 121.300 -0.081 0.000 2.866 100 W HA 0.326 4.986 4.660 -0.000 0.000 0.258 100 W C 0.302 176.766 176.519 -0.091 0.000 1.183 100 W CA -0.447 56.859 57.345 -0.065 0.000 1.451 100 W CB 0.170 29.607 29.460 -0.038 0.000 0.959 100 W HN 0.018 nan 8.180 nan 0.000 0.622 101 N N 0.361 119.115 118.700 0.090 0.000 2.732 101 N HA 0.158 4.899 4.740 0.001 0.000 0.247 101 N C -2.489 172.974 175.510 -0.078 0.000 1.305 101 N CA -1.167 51.893 53.050 0.016 0.000 0.762 101 N CB 1.699 40.232 38.487 0.077 0.000 1.361 101 N HN -0.336 nan 8.380 nan 0.000 0.545 102 P HA -0.017 nan 4.420 nan 0.000 0.220 102 P C 1.608 178.904 177.300 -0.007 0.000 1.148 102 P CA 0.746 63.659 63.100 -0.312 0.000 0.803 102 P CB 0.643 32.028 31.700 -0.525 0.000 0.782 103 L N -1.422 119.808 121.223 0.012 0.000 2.027 103 L HA -0.128 4.212 4.340 0.001 0.000 0.206 103 L C 2.404 179.327 176.870 0.089 0.000 1.074 103 L CA 1.407 56.288 54.840 0.069 0.000 0.745 103 L CB -0.779 41.313 42.059 0.054 0.000 0.898 103 L HN -0.075 nan 8.230 nan 0.000 0.433 104 I N -0.052 120.561 120.570 0.072 0.000 2.252 104 I HA -0.264 3.907 4.170 0.001 0.000 0.245 104 I C 2.836 179.003 176.117 0.083 0.000 1.102 104 I CA 1.037 62.387 61.300 0.082 0.000 1.385 104 I CB -0.465 37.583 38.000 0.079 0.000 1.064 104 I HN 0.199 nan 8.210 nan 0.000 0.414 105 A N 0.594 123.463 122.820 0.081 0.000 1.883 105 A HA -0.306 4.015 4.320 0.001 0.000 0.217 105 A C 2.298 179.925 177.584 0.071 0.000 1.186 105 A CA 2.266 54.352 52.037 0.081 0.000 0.624 105 A CB -0.711 18.395 19.000 0.176 0.000 0.822 105 A HN 0.525 nan 8.150 nan 0.000 0.444 106 E N -0.383 119.895 120.200 0.130 0.000 2.106 106 E HA -0.110 4.241 4.350 0.001 0.000 0.192 106 E C 1.810 178.522 176.600 0.186 0.000 0.984 106 E CA 1.242 57.722 56.400 0.133 0.000 0.806 106 E CB -0.138 29.714 29.700 0.253 0.000 0.750 106 E HN 0.310 nan 8.360 nan 0.000 0.458 107 V N 1.263 121.290 119.914 0.188 0.000 2.295 107 V HA -0.280 3.841 4.120 0.001 0.000 0.246 107 V C 2.442 178.627 176.094 0.150 0.000 1.049 107 V CA 1.642 64.061 62.300 0.198 0.000 1.024 107 V CB -0.475 31.435 31.823 0.145 0.000 0.648 107 V HN 0.363 nan 8.190 nan 0.000 0.447 108 L N -0.817 120.454 121.223 0.081 0.000 2.083 108 L HA -0.171 4.170 4.340 0.001 0.000 0.209 108 L C 2.369 179.221 176.870 -0.030 0.000 1.083 108 L CA 1.590 56.450 54.840 0.034 0.000 0.752 108 L CB -0.491 41.544 42.059 -0.040 0.000 0.899 108 L HN 0.271 nan 8.230 nan 0.000 0.433 109 I N -1.423 119.083 120.570 -0.106 0.000 2.226 109 I HA -0.296 3.874 4.170 0.001 0.000 0.245 109 I C 2.280 178.241 176.117 -0.260 0.000 1.100 109 I CA 1.787 62.931 61.300 -0.259 0.000 1.374 109 I CB -0.276 37.482 38.000 -0.404 0.000 1.057 109 I HN 0.303 nan 8.210 nan 0.000 0.413 110 W N 0.763 122.024 121.300 -0.064 0.000 2.381 110 W HA -0.109 4.552 4.660 0.002 0.000 0.301 110 W C 2.447 178.940 176.519 -0.043 0.000 1.205 110 W CA 0.477 57.781 57.345 -0.069 0.000 1.285 110 W CB -0.275 29.156 29.460 -0.049 0.000 1.133 110 W HN 0.006 nan 8.180 nan 0.000 0.521 111 I N 0.212 120.905 120.570 0.205 0.000 2.163 111 I HA -0.255 3.916 4.170 0.001 0.000 0.243 111 I C 2.655 178.820 176.117 0.080 0.000 1.085 111 I CA 1.720 63.101 61.300 0.134 0.000 1.347 111 I CB -1.161 36.914 38.000 0.125 0.000 1.044 111 I HN 0.097 nan 8.210 nan 0.000 0.408 112 G N -0.392 108.424 108.800 0.026 0.000 2.422 112 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 112 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 112 G C 1.649 176.521 174.900 -0.047 0.000 1.140 112 G CA 1.148 46.234 45.100 -0.023 0.000 0.775 112 G HN 0.271 nan 8.290 nan 0.000 0.545 113 T N 1.321 115.830 114.554 -0.075 0.000 2.701 113 T HA -0.014 4.336 4.350 0.001 0.000 0.263 113 T C 2.408 177.134 174.700 0.044 0.000 1.040 113 T CA 0.876 62.904 62.100 -0.121 0.000 1.147 113 T CB -0.156 68.556 68.868 -0.260 0.000 0.865 113 T HN 0.224 nan 8.240 nan 0.000 0.426 114 I N 1.187 121.834 120.570 0.128 0.000 2.226 114 I HA -0.118 4.053 4.170 0.001 0.000 0.245 114 I C 2.858 179.045 176.117 0.115 0.000 1.100 114 I CA 1.293 62.681 61.300 0.146 0.000 1.374 114 I CB -0.731 37.352 38.000 0.139 0.000 1.057 114 I HN 0.314 nan 8.210 nan 0.000 0.413 115 G N 1.029 109.882 108.800 0.088 0.000 2.421 115 G HA2 -0.319 3.642 3.960 0.001 0.000 0.216 115 G HA3 -0.319 3.642 3.960 0.001 0.000 0.216 115 G C 1.523 176.487 174.900 0.106 0.000 1.171 115 G CA 1.126 46.275 45.100 0.081 0.000 0.775 115 G HN 0.523 nan 8.290 nan 0.000 0.543 116 Q N 0.007 119.851 119.800 0.073 0.000 2.119 116 Q HA 0.068 4.409 4.340 0.001 0.000 0.201 116 Q C 2.272 178.380 176.000 0.179 0.000 0.972 116 Q CA 1.416 57.283 55.803 0.106 0.000 0.847 116 Q CB -0.678 28.077 28.738 0.029 0.000 0.903 116 Q HN 0.372 nan 8.270 nan 0.000 0.433 117 L N -0.060 121.266 121.223 0.171 0.000 2.056 117 L HA 0.036 4.377 4.340 0.001 0.000 0.207 117 L C 2.069 179.015 176.870 0.128 0.000 1.078 117 L CA 1.546 56.494 54.840 0.180 0.000 0.749 117 L CB -0.468 41.745 42.059 0.257 0.000 0.901 117 L HN 0.378 nan 8.230 nan 0.000 0.433 118 L N -1.718 119.586 121.223 0.135 0.000 2.046 118 L HA -0.230 4.111 4.340 0.001 0.000 0.208 118 L C 2.443 179.391 176.870 0.130 0.000 1.077 118 L CA 1.457 56.362 54.840 0.109 0.000 0.747 118 L CB -0.666 41.458 42.059 0.108 0.000 0.896 118 L HN 0.302 nan 8.230 nan 0.000 0.432 119 F N 0.344 120.321 119.950 0.046 0.000 2.069 119 F HA -0.276 4.252 4.527 0.002 0.000 0.298 119 F C 2.666 178.489 175.800 0.038 0.000 1.113 119 F CA 1.963 60.006 58.000 0.073 0.000 1.214 119 F CB -0.281 38.762 39.000 0.072 0.000 0.978 119 F HN -0.083 nan 8.300 nan 0.000 0.474 120 S N -0.750 114.966 115.700 0.027 0.000 2.368 120 S HA -0.161 4.310 4.470 0.001 0.000 0.224 120 S C 1.953 176.426 174.600 -0.211 0.000 1.029 120 S CA 1.609 59.727 58.200 -0.136 0.000 0.988 120 S CB -0.532 62.644 63.200 -0.040 0.000 0.838 120 S HN 0.479 nan 8.310 nan 0.000 0.462 121 T N 2.603 117.082 114.554 -0.125 0.000 2.759 121 T HA -0.003 4.348 4.350 0.001 0.000 0.269 121 T C 1.657 176.245 174.700 -0.185 0.000 1.042 121 T CA 0.995 63.007 62.100 -0.147 0.000 1.140 121 T CB -0.285 68.540 68.868 -0.071 0.000 0.864 121 T HN 0.256 nan 8.240 nan 0.000 0.455 122 L N -0.324 120.800 121.223 -0.165 0.000 2.068 122 L HA 0.103 4.443 4.340 0.001 0.000 0.204 122 L C 2.764 179.475 176.870 -0.266 0.000 1.076 122 L CA 1.024 55.777 54.840 -0.145 0.000 0.753 122 L CB -0.185 41.855 42.059 -0.030 0.000 0.910 122 L HN 0.046 nan 8.230 nan 0.000 0.439 123 R N -0.671 119.552 120.500 -0.463 0.000 2.123 123 R HA 0.038 4.378 4.340 0.001 0.000 0.209 123 R C 1.972 177.842 176.300 -0.718 0.000 1.078 123 R CA 0.766 56.437 56.100 -0.716 0.000 1.028 123 R CB -0.418 29.179 30.300 -1.172 0.000 0.939 123 R HN -0.018 nan 8.270 nan 0.000 0.463 124 V N 1.112 120.685 119.914 -0.569 0.000 2.343 124 V HA -0.237 3.884 4.120 0.001 0.000 0.247 124 V C 2.235 178.002 176.094 -0.545 0.000 1.051 124 V CA 2.118 64.165 62.300 -0.421 0.000 1.036 124 V CB -0.665 30.995 31.823 -0.272 0.000 0.654 124 V HN 0.590 nan 8.190 nan 0.000 0.451 125 S N 0.107 115.422 115.700 -0.640 0.000 2.382 125 S HA -0.303 4.167 4.470 0.001 0.000 0.228 125 S C 1.946 176.175 174.600 -0.618 0.000 1.027 125 S CA 1.819 59.477 58.200 -0.903 0.000 0.991 125 S CB -0.571 62.236 63.200 -0.656 0.000 0.823 125 S HN 0.724 nan 8.310 nan 0.000 0.469 126 E N 1.227 121.183 120.200 -0.408 0.000 2.160 126 E HA -0.117 4.234 4.350 0.001 0.000 0.195 126 E C 1.922 178.412 176.600 -0.183 0.000 0.991 126 E CA 1.141 57.390 56.400 -0.251 0.000 0.810 126 E CB -0.375 29.183 29.700 -0.237 0.000 0.742 126 E HN 0.658 nan 8.360 nan 0.000 0.466 127 L N -0.291 120.791 121.223 -0.236 0.000 2.127 127 L HA -0.178 4.163 4.340 0.001 0.000 0.211 127 L C 1.887 178.799 176.870 0.069 0.000 1.089 127 L CA 0.700 55.481 54.840 -0.099 0.000 0.757 127 L CB -0.503 41.471 42.059 -0.141 0.000 0.899 127 L HN 0.341 nan 8.230 nan 0.000 0.434 128 W N 0.584 121.806 121.300 -0.130 0.000 2.721 128 W HA -0.075 4.585 4.660 0.001 0.000 0.245 128 W C 2.314 178.790 176.519 -0.072 0.000 1.276 128 W CA 0.133 57.415 57.345 -0.104 0.000 1.342 128 W CB -0.987 28.422 29.460 -0.085 0.000 1.135 128 W HN 0.359 nan 8.180 nan 0.000 0.654 129 Q N -0.004 119.873 119.800 0.128 0.000 2.369 129 Q HA 0.206 4.547 4.340 0.001 0.000 0.206 129 Q C 1.331 177.363 176.000 0.054 0.000 0.963 129 Q CA 0.896 56.741 55.803 0.070 0.000 0.894 129 Q CB -0.213 28.542 28.738 0.027 0.000 0.965 129 Q HN 0.143 nan 8.270 nan 0.000 0.475 130 G N -0.924 107.912 108.800 0.061 0.000 2.758 130 G HA2 -0.036 3.925 3.960 0.001 0.000 0.686 130 G HA3 -0.036 3.925 3.960 0.001 0.000 0.686 130 G C 0.480 175.411 174.900 0.052 0.000 1.389 130 G CA -0.392 44.740 45.100 0.055 0.000 0.845 130 G HN 0.650 nan 8.290 nan 0.000 0.572 131 G N -2.299 106.538 108.800 0.061 0.000 2.176 131 G HA2 -0.058 3.903 3.960 0.001 0.000 0.253 131 G HA3 -0.058 3.903 3.960 0.001 0.000 0.253 131 G C 1.163 176.091 174.900 0.047 0.000 0.979 131 G CA 1.505 46.633 45.100 0.046 0.000 0.641 131 G HN 1.928 nan 8.290 nan 0.000 0.530 132 V N -0.473 119.483 119.914 0.071 0.000 3.001 132 V HA 0.460 4.580 4.120 0.001 0.000 0.228 132 V C 1.262 177.412 176.094 0.092 0.000 1.204 132 V CA 0.680 63.017 62.300 0.062 0.000 1.247 132 V CB -0.455 31.395 31.823 0.044 0.000 1.093 132 V HN 0.340 nan 8.190 nan 0.000 0.504 133 F N 2.161 122.094 119.950 -0.028 0.000 2.572 133 F HA 0.206 4.733 4.527 0.001 0.000 0.370 133 F C 0.589 176.368 175.800 -0.035 0.000 1.103 133 F CA 0.536 58.516 58.000 -0.033 0.000 1.286 133 F CB 0.272 39.257 39.000 -0.026 0.000 1.105 133 F HN 0.219 nan 8.300 nan 0.000 0.583 134 E N 2.853 122.873 120.200 -0.299 0.000 2.355 134 E HA 0.088 4.439 4.350 0.001 0.000 0.261 134 E C 0.164 176.589 176.600 -0.292 0.000 0.943 134 E CA -0.855 55.447 56.400 -0.163 0.000 0.806 134 E CB 1.575 31.191 29.700 -0.141 0.000 1.286 134 E HN 0.594 nan 8.360 nan 0.000 0.424 135 Q N 1.617 121.352 119.800 -0.110 0.000 2.112 135 Q HA -0.222 4.119 4.340 0.001 0.000 0.206 135 Q C 1.669 177.468 176.000 -0.336 0.000 0.987 135 Q CA 2.189 57.916 55.803 -0.128 0.000 0.858 135 Q CB -0.117 28.624 28.738 0.005 0.000 0.905 135 Q HN 0.478 nan 8.270 nan 0.000 0.420 136 K N -1.186 119.093 120.400 -0.201 0.000 2.504 136 K HA 0.055 4.375 4.320 0.001 0.000 0.195 136 K C 1.267 177.676 176.600 -0.318 0.000 1.036 136 K CA 1.211 57.432 56.287 -0.109 0.000 0.984 136 K CB 0.053 32.567 32.500 0.022 0.000 0.788 136 K HN -0.020 nan 8.250 nan 0.000 0.488 137 S N 0.932 116.235 115.700 -0.662 0.000 2.603 137 S HA -0.006 4.465 4.470 0.001 0.000 0.220 137 S C 0.120 174.269 174.600 -0.751 0.000 0.967 137 S CA 0.236 57.865 58.200 -0.953 0.000 0.920 137 S CB 0.149 62.455 63.200 -1.491 0.000 0.773 137 S HN 0.308 nan 8.310 nan 0.000 0.529 138 T N 3.286 117.554 114.554 -0.477 0.000 3.474 138 T HA 0.171 4.522 4.350 0.001 0.000 0.270 138 T C -0.195 174.636 174.700 0.217 0.000 1.079 138 T CA 0.187 62.245 62.100 -0.069 0.000 1.110 138 T CB -0.362 68.327 68.868 -0.298 0.000 1.087 138 T HN 0.425 nan 8.240 nan 0.000 0.784 139 H N 2.131 121.257 119.070 0.093 0.000 2.621 139 H HA 0.198 4.755 4.556 0.001 0.000 0.360 139 H C -1.724 173.695 175.328 0.152 0.000 1.163 139 H CA -2.801 53.297 56.048 0.083 0.000 1.194 139 H CB 2.311 32.045 29.762 -0.047 0.000 1.649 139 H HN 0.125 nan 8.280 nan 0.000 0.532 140 P HA -0.194 nan 4.420 nan 0.000 0.219 140 P C 1.428 178.807 177.300 0.133 0.000 1.146 140 P CA 1.466 64.679 63.100 0.189 0.000 0.808 140 P CB 0.171 32.017 31.700 0.244 0.000 0.779 141 S N -1.336 114.404 115.700 0.067 0.000 2.440 141 S HA -0.216 4.255 4.470 0.001 0.000 0.238 141 S C 1.771 176.214 174.600 -0.262 0.000 1.010 141 S CA 0.722 58.809 58.200 -0.188 0.000 0.972 141 S CB -1.864 61.002 63.200 -0.557 0.000 0.774 141 S HN 0.099 nan 8.310 nan 0.000 0.501 142 F N 1.829 121.571 119.950 -0.348 0.000 2.250 142 F HA -0.104 4.423 4.527 0.001 0.000 0.301 142 F C 1.771 177.328 175.800 -0.406 0.000 1.077 142 F CA 0.960 58.662 58.000 -0.496 0.000 1.348 142 F CB -0.430 38.127 39.000 -0.738 0.000 1.040 142 F HN 0.100 nan 8.300 nan 0.000 0.509 143 Y N 0.218 120.462 120.300 -0.095 0.000 2.403 143 Y HA -0.206 4.345 4.550 0.001 0.000 0.291 143 Y C 2.141 177.927 175.900 -0.190 0.000 1.143 143 Y CA 1.067 59.121 58.100 -0.076 0.000 1.257 143 Y CB -0.965 37.542 38.460 0.078 0.000 0.984 143 Y HN 0.116 nan 8.280 nan 0.000 0.550 144 L N 0.280 121.443 121.223 -0.101 0.000 1.988 144 L HA -0.156 4.184 4.340 0.001 0.000 0.207 144 L C -0.137 176.632 176.870 -0.168 0.000 1.071 144 L CA 1.357 56.121 54.840 -0.127 0.000 0.744 144 L CB -1.872 40.077 42.059 -0.183 0.000 0.893 144 L HN 0.126 nan 8.230 nan 0.000 0.433 145 P HA -0.067 nan 4.420 nan 0.000 0.220 145 P C 1.210 178.392 177.300 -0.198 0.000 1.152 145 P CA 1.596 64.614 63.100 -0.137 0.000 0.812 145 P CB 0.166 31.846 31.700 -0.034 0.000 0.792 146 A N -0.722 121.871 122.820 -0.379 0.000 1.975 146 A HA 0.084 4.405 4.320 0.001 0.000 0.215 146 A C 2.117 179.591 177.584 -0.184 0.000 1.170 146 A CA 1.441 53.270 52.037 -0.346 0.000 0.656 146 A CB -0.746 17.881 19.000 -0.622 0.000 0.821 146 A HN 0.084 nan 8.150 nan 0.000 0.449 147 V N -2.103 117.713 119.914 -0.164 0.000 3.278 147 V HA 0.198 4.319 4.120 0.001 0.000 0.215 147 V C 2.667 178.562 176.094 -0.331 0.000 1.287 147 V CA 0.674 62.814 62.300 -0.266 0.000 1.302 147 V CB -0.781 31.017 31.823 -0.042 0.000 1.228 147 V HN 0.401 nan 8.190 nan 0.000 0.523 148 A N 0.579 123.342 122.820 -0.094 0.000 1.908 148 A HA -0.131 4.190 4.320 0.001 0.000 0.218 148 A C 2.279 179.869 177.584 0.009 0.000 1.181 148 A CA 2.513 54.568 52.037 0.030 0.000 0.627 148 A CB -0.815 18.214 19.000 0.048 0.000 0.818 148 A HN 0.670 nan 8.150 nan 0.000 0.445 149 A N 0.120 122.912 122.820 -0.045 0.000 1.933 149 A HA -0.191 4.129 4.320 0.001 0.000 0.218 149 A C 1.951 179.525 177.584 -0.016 0.000 1.175 149 A CA 1.686 53.704 52.037 -0.032 0.000 0.628 149 A CB -0.572 18.410 19.000 -0.029 0.000 0.814 149 A HN 0.582 nan 8.150 nan 0.000 0.444 150 N N -0.737 117.937 118.700 -0.043 0.000 2.216 150 N HA -0.086 4.655 4.740 0.001 0.000 0.183 150 N C 1.343 176.922 175.510 0.115 0.000 1.017 150 N CA 1.239 54.319 53.050 0.048 0.000 0.861 150 N CB -0.483 37.984 38.487 -0.033 0.000 0.986 150 N HN 0.437 nan 8.380 nan 0.000 0.428 151 F N 1.737 121.735 119.950 0.081 0.000 2.171 151 F HA -0.048 4.480 4.527 0.001 0.000 0.300 151 F C 2.530 178.355 175.800 0.043 0.000 1.090 151 F CA 0.768 58.829 58.000 0.103 0.000 1.293 151 F CB -1.197 37.850 39.000 0.080 0.000 1.013 151 F HN -0.008 nan 8.300 nan 0.000 0.486 152 T N -1.157 113.498 114.554 0.168 0.000 2.777 152 T HA -0.138 4.213 4.350 0.001 0.000 0.266 152 T C 2.321 176.967 174.700 -0.090 0.000 1.040 152 T CA 1.565 63.682 62.100 0.029 0.000 1.141 152 T CB -0.431 68.431 68.868 -0.009 0.000 0.868 152 T HN 0.141 nan 8.240 nan 0.000 0.444 153 S N 1.393 116.992 115.700 -0.167 0.000 2.370 153 S HA -0.097 4.374 4.470 0.001 0.000 0.226 153 S C 2.563 176.970 174.600 -0.323 0.000 1.033 153 S CA 1.056 59.006 58.200 -0.418 0.000 1.011 153 S CB -0.591 62.094 63.200 -0.858 0.000 0.852 153 S HN 0.595 nan 8.310 nan 0.000 0.457 154 A N 1.242 124.034 122.820 -0.047 0.000 1.865 154 A HA -0.116 4.204 4.320 0.001 0.000 0.217 154 A C 2.377 179.920 177.584 -0.069 0.000 1.191 154 A CA 2.079 54.161 52.037 0.074 0.000 0.623 154 A CB -1.051 18.154 19.000 0.342 0.000 0.826 154 A HN 0.456 nan 8.150 nan 0.000 0.444 155 S N -0.022 115.646 115.700 -0.054 0.000 2.368 155 S HA -0.111 4.359 4.470 0.001 0.000 0.225 155 S C 2.318 176.793 174.600 -0.208 0.000 1.030 155 S CA 1.493 59.620 58.200 -0.122 0.000 0.999 155 S CB -0.306 62.858 63.200 -0.060 0.000 0.844 155 S HN 0.641 nan 8.310 nan 0.000 0.459 156 S N 1.647 117.207 115.700 -0.233 0.000 2.368 156 S HA 0.076 4.547 4.470 0.001 0.000 0.224 156 S C 1.799 176.174 174.600 -0.375 0.000 1.029 156 S CA 0.820 58.833 58.200 -0.311 0.000 0.988 156 S CB -0.371 62.634 63.200 -0.326 0.000 0.838 156 S HN 0.353 nan 8.310 nan 0.000 0.462 157 L N 1.081 122.076 121.223 -0.380 0.000 2.093 157 L HA -0.081 4.259 4.340 0.001 0.000 0.208 157 L C 2.767 179.480 176.870 -0.263 0.000 1.085 157 L CA 1.050 55.686 54.840 -0.340 0.000 0.755 157 L CB -0.671 41.205 42.059 -0.305 0.000 0.904 157 L HN 0.319 nan 8.230 nan 0.000 0.435 158 A N 0.095 122.702 122.820 -0.356 0.000 1.933 158 A HA -0.226 4.094 4.320 0.001 0.000 0.218 158 A C 2.210 179.475 177.584 -0.532 0.000 1.175 158 A CA 1.534 53.214 52.037 -0.595 0.000 0.628 158 A CB -0.636 18.055 19.000 -0.514 0.000 0.814 158 A HN 0.330 nan 8.150 nan 0.000 0.444 159 L N -0.278 120.703 121.223 -0.403 0.000 2.079 159 L HA -0.082 4.259 4.340 0.001 0.000 0.210 159 L C 1.965 178.560 176.870 -0.459 0.000 1.081 159 L CA 1.674 56.248 54.840 -0.443 0.000 0.752 159 L CB -0.344 41.407 42.059 -0.513 0.000 0.896 159 L HN 0.400 nan 8.230 nan 0.000 0.433 160 L N -0.803 120.223 121.223 -0.328 0.000 2.599 160 L HA 0.197 4.537 4.340 0.001 0.000 0.230 160 L C 1.556 178.329 176.870 -0.162 0.000 1.141 160 L CA 0.606 55.367 54.840 -0.131 0.000 0.877 160 L CB -0.674 41.429 42.059 0.073 0.000 1.009 160 L HN 0.576 nan 8.230 nan 0.000 0.447 161 G N -1.020 107.620 108.800 -0.266 0.000 2.159 161 G HA2 -0.312 3.649 3.960 0.001 0.000 0.227 161 G HA3 -0.312 3.649 3.960 0.001 0.000 0.227 161 G C -0.034 174.690 174.900 -0.293 0.000 0.986 161 G CA -0.449 44.498 45.100 -0.255 0.000 0.651 161 G HN 0.329 nan 8.290 nan 0.000 0.523 162 Y N 1.410 121.611 120.300 -0.164 0.000 2.812 162 Y HA 0.491 5.041 4.550 0.001 0.000 0.354 162 Y C 1.730 177.581 175.900 -0.082 0.000 1.276 162 Y CA -0.278 57.808 58.100 -0.023 0.000 1.639 162 Y CB -0.134 38.352 38.460 0.044 0.000 1.741 162 Y HN 0.353 nan 8.280 nan 0.000 0.479 163 H N -0.815 118.307 119.070 0.088 0.000 2.357 163 H HA -0.145 4.411 4.556 0.001 0.000 0.301 163 H C 1.386 176.794 175.328 0.133 0.000 1.082 163 H CA 2.041 58.095 56.048 0.009 0.000 1.342 163 H CB 0.309 30.059 29.762 -0.019 0.000 1.389 163 H HN 0.422 nan 8.280 nan 0.000 0.511 164 D N 0.014 120.628 120.400 0.356 0.000 2.144 164 D HA -0.105 4.536 4.640 0.001 0.000 0.200 164 D C 2.150 178.651 176.300 0.336 0.000 0.978 164 D CA 0.469 54.696 54.000 0.379 0.000 0.833 164 D CB -0.316 40.654 40.800 0.283 0.000 0.961 164 D HN 0.168 nan 8.370 nan 0.000 0.470 165 L N 0.899 122.307 121.223 0.309 0.000 2.046 165 L HA -0.041 4.299 4.340 0.001 0.000 0.208 165 L C 2.324 179.413 176.870 0.366 0.000 1.077 165 L CA 1.739 56.771 54.840 0.319 0.000 0.747 165 L CB -0.790 41.469 42.059 0.333 0.000 0.896 165 L HN 0.064 nan 8.230 nan 0.000 0.432 166 G N -1.901 107.046 108.800 0.245 0.000 2.440 166 G HA2 -0.331 3.629 3.960 0.001 0.000 0.218 166 G HA3 -0.331 3.629 3.960 0.001 0.000 0.218 166 G C 1.485 176.535 174.900 0.250 0.000 1.154 166 G CA 1.023 46.222 45.100 0.166 0.000 0.767 166 G HN 0.453 nan 8.290 nan 0.000 0.552 167 Y N 0.442 120.898 120.300 0.261 0.000 2.274 167 Y HA -0.009 4.542 4.550 0.001 0.000 0.290 167 Y C 2.802 178.894 175.900 0.319 0.000 1.145 167 Y CA 0.517 58.798 58.100 0.301 0.000 1.203 167 Y CB -0.047 38.544 38.460 0.217 0.000 0.984 167 Y HN 0.084 nan 8.280 nan 0.000 0.533 168 L N -1.704 119.739 121.223 0.368 0.000 2.017 168 L HA -0.251 4.090 4.340 0.001 0.000 0.208 168 L C 2.042 178.974 176.870 0.103 0.000 1.073 168 L CA 1.427 56.366 54.840 0.165 0.000 0.745 168 L CB -0.742 41.321 42.059 0.008 0.000 0.894 168 L HN 0.186 nan 8.230 nan 0.000 0.432 169 F N -0.821 119.241 119.950 0.187 0.000 2.186 169 F HA -0.236 4.292 4.527 0.001 0.000 0.299 169 F C 2.358 178.271 175.800 0.188 0.000 1.090 169 F CA 1.409 59.491 58.000 0.137 0.000 1.307 169 F CB -0.571 38.489 39.000 0.100 0.000 1.019 169 F HN -0.052 nan 8.300 nan 0.000 0.489 170 F N 0.831 121.002 119.950 0.368 0.000 2.095 170 F HA -0.087 4.440 4.527 0.001 0.000 0.298 170 F C 2.386 178.419 175.800 0.388 0.000 1.104 170 F CA 1.758 60.021 58.000 0.439 0.000 1.232 170 F CB -1.014 38.226 39.000 0.400 0.000 0.987 170 F HN -0.065 nan 8.300 nan 0.000 0.475 171 G N -0.359 108.604 108.800 0.271 0.000 2.418 171 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 171 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 171 G C 1.838 176.739 174.900 0.002 0.000 1.158 171 G CA 0.855 46.026 45.100 0.118 0.000 0.771 171 G HN 0.637 nan 8.290 nan 0.000 0.545 172 A N 0.909 123.728 122.820 -0.001 0.000 1.883 172 A HA 0.103 4.424 4.320 0.001 0.000 0.217 172 A C 2.710 180.223 177.584 -0.117 0.000 1.186 172 A CA 2.261 54.269 52.037 -0.047 0.000 0.624 172 A CB -1.120 17.839 19.000 -0.067 0.000 0.822 172 A HN 0.542 nan 8.150 nan 0.000 0.444 173 G N -1.045 107.595 108.800 -0.266 0.000 2.402 173 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 173 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 173 G C 1.674 176.304 174.900 -0.451 0.000 1.162 173 G CA 1.152 45.849 45.100 -0.671 0.000 0.777 173 G HN 0.491 nan 8.290 nan 0.000 0.539 174 M N -0.039 119.454 119.600 -0.178 0.000 2.099 174 M HA 0.070 4.551 4.480 0.001 0.000 0.262 174 M C 2.463 178.850 176.300 0.145 0.000 1.067 174 M CA 1.416 56.826 55.300 0.184 0.000 1.124 174 M CB -0.168 32.396 32.600 -0.060 0.000 1.353 174 M HN 0.221 nan 8.290 nan 0.000 0.410 175 I N 0.261 120.852 120.570 0.035 0.000 2.315 175 I HA -0.203 3.968 4.170 0.001 0.000 0.248 175 I C 2.618 178.782 176.117 0.077 0.000 1.117 175 I CA 1.016 62.334 61.300 0.029 0.000 1.404 175 I CB -0.671 37.340 38.000 0.018 0.000 1.071 175 I HN 0.368 nan 8.210 nan 0.000 0.419 176 A N 0.591 123.467 122.820 0.094 0.000 1.940 176 A HA -0.268 4.053 4.320 0.001 0.000 0.219 176 A C 2.090 179.872 177.584 0.331 0.000 1.176 176 A CA 1.645 53.785 52.037 0.172 0.000 0.631 176 A CB -1.066 17.993 19.000 0.100 0.000 0.814 176 A HN 0.694 nan 8.150 nan 0.000 0.446 177 W N 1.755 123.132 121.300 0.129 0.000 2.353 177 W HA -0.199 4.462 4.660 0.002 0.000 0.319 177 W C 1.854 178.522 176.519 0.249 0.000 1.207 177 W CA 1.914 59.407 57.345 0.247 0.000 1.291 177 W CB -0.765 28.788 29.460 0.155 0.000 1.159 177 W HN 0.468 nan 8.180 nan 0.000 0.478 178 I N -1.158 119.278 120.570 -0.224 0.000 3.001 178 I HA -0.060 4.110 4.170 0.001 0.000 0.268 178 I C 1.967 178.007 176.117 -0.128 0.000 1.267 178 I CA 1.295 62.328 61.300 -0.445 0.000 1.472 178 I CB -0.660 37.018 38.000 -0.537 0.000 1.089 178 I HN 0.035 nan 8.210 nan 0.000 0.468 179 I N -0.053 120.539 120.570 0.036 0.000 2.716 179 I HA -0.111 4.060 4.170 0.001 0.000 0.259 179 I C 2.127 178.346 176.117 0.171 0.000 1.172 179 I CA 0.917 62.266 61.300 0.081 0.000 1.478 179 I CB -0.019 38.036 38.000 0.093 0.000 1.104 179 I HN 0.266 nan 8.210 nan 0.000 0.439 180 F N 1.249 121.286 119.950 0.146 0.000 2.317 180 F HA -0.022 4.505 4.527 0.001 0.000 0.290 180 F C 2.358 178.248 175.800 0.150 0.000 1.075 180 F CA 1.154 59.241 58.000 0.144 0.000 1.380 180 F CB -0.145 39.025 39.000 0.284 0.000 1.093 180 F HN -0.042 nan 8.300 nan 0.000 0.524 181 E N 0.515 120.838 120.200 0.205 0.000 2.130 181 E HA -0.206 4.145 4.350 0.001 0.000 0.196 181 E C -0.723 175.850 176.600 -0.045 0.000 0.998 181 E CA 1.614 58.110 56.400 0.159 0.000 0.806 181 E CB -0.969 28.998 29.700 0.444 0.000 0.738 181 E HN 0.264 nan 8.360 nan 0.000 0.459 182 P HA -0.188 nan 4.420 nan 0.000 0.215 182 P C 1.621 178.860 177.300 -0.102 0.000 1.153 182 P CA 1.995 65.056 63.100 -0.065 0.000 0.853 182 P CB -0.170 31.488 31.700 -0.070 0.000 0.788 183 V N -3.118 116.675 119.914 -0.200 0.000 2.719 183 V HA -0.115 4.006 4.120 0.001 0.000 0.252 183 V C 2.146 178.104 176.094 -0.226 0.000 1.065 183 V CA 1.110 63.292 62.300 -0.196 0.000 1.086 183 V CB -1.741 29.968 31.823 -0.191 0.000 0.700 183 V HN -0.049 nan 8.190 nan 0.000 0.467 184 L N 0.354 121.310 121.223 -0.445 0.000 1.994 184 L HA -0.033 4.308 4.340 0.001 0.000 0.208 184 L C 2.354 179.220 176.870 -0.006 0.000 1.071 184 L CA 2.118 56.789 54.840 -0.282 0.000 0.745 184 L CB -0.621 41.187 42.059 -0.420 0.000 0.892 184 L HN 0.300 nan 8.230 nan 0.000 0.431 185 L N -1.011 120.224 121.223 0.020 0.000 2.141 185 L HA -0.175 4.166 4.340 0.001 0.000 0.209 185 L C 2.593 179.496 176.870 0.055 0.000 1.094 185 L CA 1.219 56.109 54.840 0.084 0.000 0.763 185 L CB -0.646 41.490 42.059 0.128 0.000 0.908 185 L HN 0.399 nan 8.230 nan 0.000 0.437 186 Q N -0.006 119.816 119.800 0.035 0.000 2.084 186 Q HA -0.265 4.075 4.340 0.001 0.000 0.202 186 Q C 2.163 178.196 176.000 0.055 0.000 0.978 186 Q CA 1.850 57.672 55.803 0.033 0.000 0.844 186 Q CB -0.205 28.545 28.738 0.020 0.000 0.898 186 Q HN 0.487 nan 8.270 nan 0.000 0.426 187 H N -0.432 118.630 119.070 -0.013 0.000 2.321 187 H HA -0.058 4.498 4.556 0.001 0.000 0.300 187 H C 1.632 176.978 175.328 0.030 0.000 1.087 187 H CA 2.013 58.067 56.048 0.009 0.000 1.319 187 H CB -0.200 29.568 29.762 0.010 0.000 1.379 187 H HN 0.304 nan 8.280 nan 0.000 0.501 188 L N -0.218 120.995 121.223 -0.018 0.000 2.046 188 L HA -0.169 4.171 4.340 0.001 0.000 0.208 188 L C 2.765 179.584 176.870 -0.084 0.000 1.077 188 L CA 1.443 56.255 54.840 -0.047 0.000 0.747 188 L CB -0.401 41.695 42.059 0.062 0.000 0.896 188 L HN 0.279 nan 8.230 nan 0.000 0.432 189 R N 0.003 120.468 120.500 -0.057 0.000 2.081 189 R HA -0.130 4.211 4.340 0.001 0.000 0.235 189 R C 2.235 178.486 176.300 -0.081 0.000 1.131 189 R CA 1.433 57.492 56.100 -0.069 0.000 0.960 189 R CB -0.262 30.014 30.300 -0.040 0.000 0.856 189 R HN 0.373 nan 8.270 nan 0.000 0.436 190 I N -0.910 119.607 120.570 -0.088 0.000 2.339 190 I HA -0.122 4.049 4.170 0.001 0.000 0.245 190 I C 1.626 177.682 176.117 -0.102 0.000 1.096 190 I CA 1.104 62.359 61.300 -0.075 0.000 1.408 190 I CB 0.166 38.142 38.000 -0.040 0.000 1.092 190 I HN 0.015 nan 8.210 nan 0.000 0.423 191 S N -1.428 114.146 115.700 -0.211 0.000 2.554 191 S HA 0.164 4.634 4.470 0.001 0.000 0.227 191 S C 0.619 175.127 174.600 -0.152 0.000 1.050 191 S CA 0.210 58.292 58.200 -0.196 0.000 0.927 191 S CB 0.564 63.593 63.200 -0.285 0.000 0.859 191 S HN 0.408 nan 8.310 nan 0.000 0.494 192 S N 0.122 115.700 115.700 -0.204 0.000 3.251 192 S HA -0.210 4.261 4.470 0.001 0.000 0.633 192 S C -1.053 173.580 174.600 0.054 0.000 2.788 192 S CA 0.598 58.794 58.200 -0.005 0.000 3.086 192 S CB -1.003 62.291 63.200 0.156 0.000 0.327 192 S HN 0.243 nan 8.310 nan 0.000 1.718 193 L N 1.780 123.122 121.223 0.198 0.000 2.346 193 L HA 0.573 4.914 4.340 0.001 0.000 0.274 193 L C 0.236 177.214 176.870 0.181 0.000 1.007 193 L CA -0.090 54.857 54.840 0.179 0.000 0.818 193 L CB 1.195 43.327 42.059 0.121 0.000 1.284 193 L HN 0.743 nan 8.230 nan 0.000 0.424 194 E N 3.629 123.964 120.200 0.225 0.000 2.437 194 E HA 0.002 4.353 4.350 0.001 0.000 0.263 194 E C -1.568 174.998 176.600 -0.055 0.000 1.030 194 E CA -0.862 55.595 56.400 0.095 0.000 0.934 194 E CB 0.351 30.120 29.700 0.116 0.000 0.943 194 E HN 0.379 nan 8.360 nan 0.000 0.444 195 P HA -0.267 nan 4.420 nan 0.000 0.217 195 P C 1.129 178.286 177.300 -0.239 0.000 1.148 195 P CA 1.244 64.209 63.100 -0.224 0.000 0.828 195 P CB 0.083 31.664 31.700 -0.198 0.000 0.783 196 Q N -1.276 118.322 119.800 -0.337 0.000 2.364 196 Q HA -0.113 4.227 4.340 0.001 0.000 0.207 196 Q C 0.841 176.572 176.000 -0.448 0.000 0.970 196 Q CA 1.534 57.070 55.803 -0.445 0.000 0.888 196 Q CB -0.826 27.551 28.738 -0.601 0.000 0.951 196 Q HN 0.274 nan 8.270 nan 0.000 0.469 197 F N 0.065 119.994 119.950 -0.035 0.000 2.678 197 F HA 0.386 4.914 4.527 0.001 0.000 0.305 197 F C 2.176 177.938 175.800 -0.064 0.000 1.090 197 F CA -0.660 57.326 58.000 -0.023 0.000 1.272 197 F CB 0.091 39.051 39.000 -0.066 0.000 1.060 197 F HN -0.047 nan 8.300 nan 0.000 0.576 198 R N 0.721 121.218 120.500 -0.005 0.000 2.148 198 R HA -0.057 4.284 4.340 0.001 0.000 0.227 198 R C 2.288 178.565 176.300 -0.039 0.000 1.103 198 R CA 1.028 57.063 56.100 -0.109 0.000 0.983 198 R CB -0.196 29.873 30.300 -0.385 0.000 0.874 198 R HN 0.235 nan 8.270 nan 0.000 0.451 199 A N 0.152 122.974 122.820 0.003 0.000 2.019 199 A HA -0.161 4.160 4.320 0.001 0.000 0.219 199 A C 2.023 179.651 177.584 0.075 0.000 1.164 199 A CA 1.919 54.000 52.037 0.072 0.000 0.644 199 A CB -0.774 18.280 19.000 0.091 0.000 0.805 199 A HN 0.558 nan 8.150 nan 0.000 0.449 200 T N -3.078 111.541 114.554 0.107 0.000 3.051 200 T HA -0.057 4.294 4.350 0.001 0.000 0.269 200 T C 1.648 176.383 174.700 0.058 0.000 1.127 200 T CA 1.093 63.270 62.100 0.128 0.000 1.107 200 T CB -0.435 68.572 68.868 0.232 0.000 0.898 200 T HN 0.259 nan 8.240 nan 0.000 0.517 201 M N 1.486 121.112 119.600 0.044 0.000 2.260 201 M HA 0.022 4.503 4.480 0.001 0.000 0.261 201 M C 2.590 178.793 176.300 -0.162 0.000 1.066 201 M CA 1.393 56.730 55.300 0.061 0.000 1.082 201 M CB -1.679 31.036 32.600 0.191 0.000 1.388 201 M HN 0.573 nan 8.290 nan 0.000 0.419 202 G N 0.430 108.875 108.800 -0.592 0.000 2.462 202 G HA2 -0.165 3.796 3.960 0.001 0.000 0.220 202 G HA3 -0.165 3.796 3.960 0.001 0.000 0.220 202 G C 1.573 176.172 174.900 -0.501 0.000 1.121 202 G CA 0.403 44.628 45.100 -1.458 0.000 0.758 202 G HN 0.508 nan 8.290 nan 0.000 0.559 203 I N 0.701 121.186 120.570 -0.142 0.000 2.614 203 I HA -0.125 4.046 4.170 0.001 0.000 0.258 203 I C 2.466 178.654 176.117 0.118 0.000 1.189 203 I CA 0.191 61.527 61.300 0.060 0.000 1.462 203 I CB -0.156 37.960 38.000 0.193 0.000 1.092 203 I HN -0.002 nan 8.210 nan 0.000 0.442 204 V N 0.942 120.945 119.914 0.149 0.000 2.594 204 V HA -0.248 3.872 4.120 0.001 0.000 0.253 204 V C 2.361 178.505 176.094 0.083 0.000 1.069 204 V CA 1.333 63.761 62.300 0.213 0.000 1.082 204 V CB -0.518 31.464 31.823 0.266 0.000 0.680 204 V HN 0.391 nan 8.190 nan 0.000 0.469 205 L N 0.765 122.022 121.223 0.058 0.000 2.201 205 L HA -0.013 4.327 4.340 0.001 0.000 0.212 205 L C 2.398 179.312 176.870 0.072 0.000 1.105 205 L CA 2.013 56.914 54.840 0.102 0.000 0.775 205 L CB -0.754 41.418 42.059 0.189 0.000 0.913 205 L HN 0.215 nan 8.230 nan 0.000 0.440 206 A N 0.024 122.836 122.820 -0.014 0.000 1.873 206 A HA -0.040 4.281 4.320 0.001 0.000 0.215 206 A C 0.042 177.496 177.584 -0.217 0.000 1.186 206 A CA 1.510 53.521 52.037 -0.044 0.000 0.616 206 A CB -1.905 17.072 19.000 -0.038 0.000 0.823 206 A HN 0.388 nan 8.150 nan 0.000 0.442 207 P HA -0.210 nan 4.420 nan 0.000 0.214 207 P C 1.804 178.505 177.300 -0.999 0.000 1.169 207 P CA 2.337 64.867 63.100 -0.949 0.000 0.908 207 P CB -0.167 30.471 31.700 -1.769 0.000 0.791 208 A N -1.848 120.445 122.820 -0.877 0.000 1.933 208 A HA -0.181 4.140 4.320 0.001 0.000 0.218 208 A C 1.961 179.284 177.584 -0.435 0.000 1.175 208 A CA 1.542 53.208 52.037 -0.619 0.000 0.628 208 A CB -1.727 17.088 19.000 -0.308 0.000 0.814 208 A HN 0.077 nan 8.150 nan 0.000 0.444 209 F N 0.007 119.844 119.950 -0.189 0.000 2.163 209 F HA -0.099 4.430 4.527 0.002 0.000 0.297 209 F C 2.567 178.312 175.800 -0.092 0.000 1.094 209 F CA 1.426 59.378 58.000 -0.079 0.000 1.290 209 F CB -0.813 38.127 39.000 -0.101 0.000 1.017 209 F HN 0.151 nan 8.300 nan 0.000 0.483 210 V N -2.378 117.533 119.914 -0.004 0.000 2.407 210 V HA -0.274 3.846 4.120 0.001 0.000 0.248 210 V C 2.392 178.229 176.094 -0.428 0.000 1.055 210 V CA 1.646 63.899 62.300 -0.078 0.000 1.049 210 V CB -1.685 30.167 31.823 0.048 0.000 0.662 210 V HN 0.541 nan 8.190 nan 0.000 0.455 211 C N -0.193 118.664 119.300 -0.738 0.000 2.413 211 C HA -0.125 4.335 4.460 0.001 0.000 0.277 211 C C 2.799 177.669 174.990 -0.201 0.000 1.228 211 C CA 1.642 60.036 59.018 -1.040 0.000 1.731 211 C CB -0.882 26.512 27.740 -0.577 0.000 2.042 211 C HN 0.501 nan 8.230 nan 0.000 0.468 212 V N 0.313 120.219 119.914 -0.013 0.000 2.515 212 V HA -0.102 4.019 4.120 0.001 0.000 0.250 212 V C 2.721 178.909 176.094 0.156 0.000 1.058 212 V CA 2.606 65.010 62.300 0.173 0.000 1.064 212 V CB -0.619 31.359 31.823 0.258 0.000 0.675 212 V HN 0.759 nan 8.190 nan 0.000 0.461 213 S N -0.266 115.500 115.700 0.110 0.000 2.356 213 S HA -0.158 4.312 4.470 0.001 0.000 0.223 213 S C 2.156 176.766 174.600 0.017 0.000 1.032 213 S CA 1.809 60.062 58.200 0.089 0.000 1.005 213 S CB -0.450 62.815 63.200 0.109 0.000 0.867 213 S HN 0.805 nan 8.310 nan 0.000 0.449 214 A N 0.121 122.939 122.820 -0.002 0.000 1.902 214 A HA -0.055 4.265 4.320 0.001 0.000 0.217 214 A C 2.044 179.576 177.584 -0.088 0.000 1.181 214 A CA 1.739 53.788 52.037 0.021 0.000 0.623 214 A CB -1.215 17.889 19.000 0.172 0.000 0.818 214 A HN 0.741 nan 8.150 nan 0.000 0.443 215 Y N 0.554 120.698 120.300 -0.259 0.000 2.128 215 Y HA -0.165 4.386 4.550 0.001 0.000 0.284 215 Y C 1.923 177.624 175.900 -0.333 0.000 1.154 215 Y CA 1.864 59.633 58.100 -0.551 0.000 1.149 215 Y CB -0.431 37.809 38.460 -0.368 0.000 0.976 215 Y HN 0.211 nan 8.280 nan 0.000 0.505 216 L N -0.977 120.091 121.223 -0.259 0.000 2.201 216 L HA -0.196 4.145 4.340 0.001 0.000 0.212 216 L C 2.438 179.114 176.870 -0.324 0.000 1.105 216 L CA 1.275 55.923 54.840 -0.320 0.000 0.775 216 L CB -0.555 41.410 42.059 -0.158 0.000 0.913 216 L HN 0.121 nan 8.230 nan 0.000 0.440 217 S N -0.022 115.514 115.700 -0.273 0.000 2.383 217 S HA -0.043 4.427 4.470 0.001 0.000 0.227 217 S C 1.893 176.289 174.600 -0.340 0.000 1.026 217 S CA 1.092 59.134 58.200 -0.264 0.000 0.981 217 S CB -0.089 62.998 63.200 -0.187 0.000 0.818 217 S HN 0.326 nan 8.310 nan 0.000 0.472 218 I N 2.305 122.612 120.570 -0.438 0.000 2.584 218 I HA -0.040 4.131 4.170 0.001 0.000 0.255 218 I C 1.537 177.321 176.117 -0.555 0.000 1.145 218 I CA 0.630 61.623 61.300 -0.513 0.000 1.462 218 I CB -0.245 37.259 38.000 -0.828 0.000 1.102 218 I HN 0.279 nan 8.210 nan 0.000 0.433 219 N N 0.100 118.449 118.700 -0.586 0.000 2.295 219 N HA -0.119 4.622 4.740 0.001 0.000 0.221 219 N C 0.141 175.499 175.510 -0.253 0.000 1.129 219 N CA -0.003 52.791 53.050 -0.426 0.000 0.836 219 N CB -0.442 37.688 38.487 -0.597 0.000 1.040 219 N HN 0.338 nan 8.380 nan 0.000 0.494 220 H N -0.983 117.960 119.070 -0.212 0.000 2.969 220 H HA -0.115 4.441 4.556 0.001 0.000 0.269 220 H C 1.143 176.365 175.328 -0.178 0.000 1.230 220 H CA 0.828 56.775 56.048 -0.169 0.000 1.123 220 H CB -1.690 27.982 29.762 -0.150 0.000 1.289 220 H HN 0.620 nan 8.280 nan 0.000 0.364 221 G N 0.666 109.367 108.800 -0.166 0.000 2.153 221 G HA2 -0.345 3.616 3.960 0.001 0.000 0.252 221 G HA3 -0.345 3.616 3.960 0.001 0.000 0.252 221 G C 0.072 174.891 174.900 -0.136 0.000 0.994 221 G CA 0.691 45.692 45.100 -0.165 0.000 0.698 221 G HN 0.714 nan 8.290 nan 0.000 0.521 222 E N 0.513 120.620 120.200 -0.156 0.000 2.166 222 E HA 0.369 4.720 4.350 0.001 0.000 0.279 222 E C 0.382 176.869 176.600 -0.187 0.000 1.095 222 E CA -0.555 55.763 56.400 -0.137 0.000 0.888 222 E CB 0.508 30.149 29.700 -0.097 0.000 1.041 222 E HN 0.118 nan 8.360 nan 0.000 0.414 223 V N 6.959 126.725 119.914 -0.247 0.000 2.352 223 V HA 0.045 4.166 4.120 0.001 0.000 0.253 223 V C 0.209 176.172 176.094 -0.218 0.000 1.083 223 V CA -0.122 61.945 62.300 -0.389 0.000 0.993 223 V CB -0.033 31.373 31.823 -0.695 0.000 1.111 223 V HN 0.688 nan 8.190 nan 0.000 0.490 224 D N 2.617 122.964 120.400 -0.088 0.000 2.666 224 D HA 0.268 4.909 4.640 0.001 0.000 0.252 224 D C 1.151 177.471 176.300 0.033 0.000 1.143 224 D CA -0.469 53.530 54.000 -0.002 0.000 1.096 224 D CB 0.641 41.482 40.800 0.067 0.000 1.260 224 D HN 0.120 nan 8.370 nan 0.000 0.633 225 T N -0.285 114.299 114.554 0.050 0.000 2.708 225 T HA -0.127 4.223 4.350 0.001 0.000 0.266 225 T C 1.701 176.442 174.700 0.068 0.000 1.037 225 T CA 1.365 63.501 62.100 0.059 0.000 1.146 225 T CB -0.370 68.526 68.868 0.046 0.000 0.865 225 T HN 0.321 nan 8.240 nan 0.000 0.435 226 L N 1.573 122.822 121.223 0.044 0.000 2.012 226 L HA -0.003 4.338 4.340 0.001 0.000 0.210 226 L C 2.603 179.494 176.870 0.036 0.000 1.073 226 L CA 2.033 56.862 54.840 -0.019 0.000 0.748 226 L CB -1.139 40.792 42.059 -0.213 0.000 0.891 226 L HN 0.228 nan 8.230 nan 0.000 0.431 227 A N -0.544 122.339 122.820 0.104 0.000 1.883 227 A HA -0.262 4.058 4.320 0.001 0.000 0.217 227 A C 2.324 180.102 177.584 0.324 0.000 1.186 227 A CA 2.165 54.315 52.037 0.188 0.000 0.624 227 A CB -0.557 18.480 19.000 0.061 0.000 0.822 227 A HN 0.549 nan 8.150 nan 0.000 0.444 228 K N -0.523 120.046 120.400 0.281 0.000 2.057 228 K HA -0.033 4.288 4.320 0.001 0.000 0.207 228 K C 1.814 178.612 176.600 0.330 0.000 1.049 228 K CA 1.463 57.985 56.287 0.392 0.000 0.931 228 K CB -0.365 32.300 32.500 0.276 0.000 0.714 228 K HN 0.521 nan 8.250 nan 0.000 0.440 229 I N 1.190 121.891 120.570 0.218 0.000 2.163 229 I HA -0.315 3.856 4.170 0.001 0.000 0.243 229 I C 2.173 178.416 176.117 0.210 0.000 1.085 229 I CA 1.315 62.721 61.300 0.177 0.000 1.347 229 I CB -0.222 37.842 38.000 0.105 0.000 1.044 229 I HN 0.133 nan 8.210 nan 0.000 0.408 230 L N -1.127 120.229 121.223 0.221 0.000 2.046 230 L HA -0.229 4.112 4.340 0.001 0.000 0.208 230 L C 2.427 179.418 176.870 0.201 0.000 1.077 230 L CA 1.310 56.284 54.840 0.223 0.000 0.747 230 L CB -0.675 41.505 42.059 0.202 0.000 0.896 230 L HN 0.355 nan 8.230 nan 0.000 0.432 231 W N 0.861 122.181 121.300 0.033 0.000 2.342 231 W HA -0.120 4.541 4.660 0.001 0.000 0.297 231 W C 2.453 178.989 176.519 0.029 0.000 1.213 231 W CA 1.442 58.758 57.345 -0.047 0.000 1.251 231 W CB -1.050 28.433 29.460 0.037 0.000 1.136 231 W HN 0.133 nan 8.180 nan 0.000 0.526 232 G N -1.578 107.400 108.800 0.297 0.000 2.421 232 G HA2 -0.357 3.604 3.960 0.001 0.000 0.216 232 G HA3 -0.357 3.604 3.960 0.001 0.000 0.216 232 G C 1.400 176.344 174.900 0.073 0.000 1.171 232 G CA 1.147 46.365 45.100 0.197 0.000 0.775 232 G HN 0.310 nan 8.290 nan 0.000 0.543 233 Y N 2.040 122.317 120.300 -0.037 0.000 2.242 233 Y HA 0.018 4.568 4.550 0.002 0.000 0.291 233 Y C 2.774 178.521 175.900 -0.256 0.000 1.137 233 Y CA 1.285 59.328 58.100 -0.094 0.000 1.181 233 Y CB -0.461 38.010 38.460 0.018 0.000 0.989 233 Y HN 0.138 nan 8.280 nan 0.000 0.527 234 G N -0.582 107.965 108.800 -0.422 0.000 2.446 234 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 234 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 234 G C 1.465 175.918 174.900 -0.745 0.000 1.168 234 G CA 1.116 45.598 45.100 -1.030 0.000 0.771 234 G HN 0.408 nan 8.290 nan 0.000 0.551 235 F N 0.045 119.700 119.950 -0.492 0.000 2.206 235 F HA 0.127 4.654 4.527 0.000 0.000 0.298 235 F C 2.400 177.602 175.800 -0.997 0.000 1.090 235 F CA 0.548 58.146 58.000 -0.669 0.000 1.323 235 F CB -0.571 38.035 39.000 -0.658 0.000 1.028 235 F HN 0.106 nan 8.300 nan 0.000 0.492 236 L N 0.077 120.958 121.223 -0.570 0.000 2.012 236 L HA -0.241 4.100 4.340 0.001 0.000 0.210 236 L C 2.409 178.776 176.870 -0.837 0.000 1.073 236 L CA 1.851 56.292 54.840 -0.665 0.000 0.748 236 L CB -0.745 40.917 42.059 -0.661 0.000 0.891 236 L HN 0.069 nan 8.230 nan 0.000 0.431 237 Q N -0.756 118.604 119.800 -0.734 0.000 2.124 237 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 237 Q C 2.280 178.202 176.000 -0.130 0.000 0.977 237 Q CA 1.702 57.239 55.803 -0.443 0.000 0.850 237 Q CB -0.737 27.799 28.738 -0.336 0.000 0.901 237 Q HN 0.511 nan 8.270 nan 0.000 0.429 238 L N 0.255 121.375 121.223 -0.172 0.000 2.012 238 L HA -0.171 4.170 4.340 0.001 0.000 0.210 238 L C 2.044 179.003 176.870 0.149 0.000 1.073 238 L CA 1.727 56.564 54.840 -0.005 0.000 0.748 238 L CB -0.705 41.292 42.059 -0.102 0.000 0.891 238 L HN -0.009 nan 8.230 nan 0.000 0.431 239 F N -0.866 119.128 119.950 0.073 0.000 2.134 239 F HA -0.190 4.337 4.527 0.001 0.000 0.299 239 F C 2.357 178.332 175.800 0.291 0.000 1.097 239 F CA 0.823 58.898 58.000 0.125 0.000 1.264 239 F CB -1.460 37.587 39.000 0.079 0.000 1.001 239 F HN 0.049 nan 8.300 nan 0.000 0.479 240 F N 0.201 120.288 119.950 0.228 0.000 2.095 240 F HA -0.167 4.361 4.527 0.001 0.000 0.298 240 F C 2.399 178.320 175.800 0.201 0.000 1.104 240 F CA 0.864 58.962 58.000 0.162 0.000 1.232 240 F CB -1.551 37.508 39.000 0.098 0.000 0.987 240 F HN -0.043 nan 8.300 nan 0.000 0.475 241 L N -0.991 120.496 121.223 0.441 0.000 2.156 241 L HA -0.171 4.170 4.340 0.001 0.000 0.208 241 L C 2.421 179.566 176.870 0.458 0.000 1.095 241 L CA 0.552 55.669 54.840 0.461 0.000 0.770 241 L CB -0.614 41.757 42.059 0.519 0.000 0.914 241 L HN 0.103 nan 8.230 nan 0.000 0.439 242 L N -0.558 120.889 121.223 0.375 0.000 2.017 242 L HA -0.207 4.134 4.340 0.001 0.000 0.208 242 L C 2.904 179.948 176.870 0.289 0.000 1.073 242 L CA 1.078 56.096 54.840 0.296 0.000 0.745 242 L CB -0.548 41.658 42.059 0.246 0.000 0.894 242 L HN 0.263 nan 8.230 nan 0.000 0.432 243 R N 0.835 121.494 120.500 0.264 0.000 2.096 243 R HA -0.138 4.203 4.340 0.001 0.000 0.235 243 R C 2.023 178.451 176.300 0.214 0.000 1.127 243 R CA 1.474 57.690 56.100 0.193 0.000 0.968 243 R CB -0.383 30.000 30.300 0.137 0.000 0.861 243 R HN 0.380 nan 8.270 nan 0.000 0.440 244 L N 0.026 121.413 121.223 0.275 0.000 2.554 244 L HA -0.034 4.306 4.340 0.001 0.000 0.226 244 L C 2.024 179.154 176.870 0.434 0.000 1.137 244 L CA 0.003 55.037 54.840 0.323 0.000 0.863 244 L CB -0.343 41.921 42.059 0.340 0.000 0.985 244 L HN 0.079 nan 8.230 nan 0.000 0.451 245 F N 2.084 122.188 119.950 0.258 0.000 2.134 245 F HA -0.111 4.417 4.527 0.001 0.000 0.299 245 F C -0.475 175.430 175.800 0.174 0.000 1.097 245 F CA 1.423 59.549 58.000 0.210 0.000 1.264 245 F CB -1.089 37.972 39.000 0.102 0.000 1.001 245 F HN 0.073 nan 8.300 nan 0.000 0.479 246 P HA -0.219 nan 4.420 nan 0.000 0.216 246 P C 1.145 178.494 177.300 0.082 0.000 1.150 246 P CA 1.951 65.124 63.100 0.122 0.000 0.837 246 P CB -0.439 31.360 31.700 0.166 0.000 0.786 247 W N 0.358 121.644 121.300 -0.023 0.000 2.381 247 W HA -0.109 4.551 4.660 0.001 0.000 0.301 247 W C 1.894 178.373 176.519 -0.067 0.000 1.205 247 W CA 1.138 58.466 57.345 -0.029 0.000 1.285 247 W CB -0.808 28.655 29.460 0.005 0.000 1.133 247 W HN -0.214 nan 8.180 nan 0.000 0.521 248 I N 0.973 121.476 120.570 -0.111 0.000 2.208 248 I HA -0.259 3.912 4.170 0.001 0.000 0.245 248 I C 1.862 177.713 176.117 -0.445 0.000 1.097 248 I CA 1.747 62.822 61.300 -0.375 0.000 1.363 248 I CB -0.745 37.191 38.000 -0.106 0.000 1.051 248 I HN 0.016 nan 8.210 nan 0.000 0.413 249 V N -2.294 117.344 119.914 -0.459 0.000 3.170 249 V HA 0.134 4.255 4.120 0.001 0.000 0.354 249 V C 1.649 177.606 176.094 -0.228 0.000 1.350 249 V CA 0.026 62.109 62.300 -0.362 0.000 1.244 249 V CB -0.317 31.244 31.823 -0.437 0.000 1.222 249 V HN 0.392 nan 8.190 nan 0.000 0.478 250 E N 1.366 121.424 120.200 -0.237 0.000 2.086 250 E HA -0.259 4.092 4.350 0.001 0.000 0.200 250 E C 1.401 177.929 176.600 -0.119 0.000 1.012 250 E CA 1.615 57.924 56.400 -0.151 0.000 0.812 250 E CB 0.131 29.719 29.700 -0.186 0.000 0.743 250 E HN 0.531 nan 8.360 nan 0.000 0.453 251 K N 0.039 120.352 120.400 -0.146 0.000 2.417 251 K HA 0.194 4.514 4.320 0.001 0.000 0.196 251 K C 0.322 176.873 176.600 -0.081 0.000 1.023 251 K CA 0.728 56.952 56.287 -0.105 0.000 1.122 251 K CB 0.812 33.241 32.500 -0.118 0.000 0.850 251 K HN 0.311 nan 8.250 nan 0.000 0.521 252 G N 0.645 109.393 108.800 -0.087 0.000 2.459 252 G HA2 -0.129 3.831 3.960 0.001 0.000 0.685 252 G HA3 -0.129 3.831 3.960 0.001 0.000 0.685 252 G C -1.084 173.780 174.900 -0.059 0.000 1.303 252 G CA -1.118 43.949 45.100 -0.056 0.000 0.907 252 G HN 0.057 nan 8.290 nan 0.000 0.632 253 L N 1.431 122.638 121.223 -0.027 0.000 2.416 253 L HA 0.480 4.821 4.340 0.001 0.000 0.272 253 L C 0.673 177.549 176.870 0.011 0.000 1.161 253 L CA -0.391 54.445 54.840 -0.008 0.000 0.845 253 L CB 0.760 42.830 42.059 0.018 0.000 1.119 253 L HN 0.907 nan 8.230 nan 0.000 0.464 254 N N 1.414 120.124 118.700 0.017 0.000 2.647 254 N HA 0.244 4.984 4.740 0.001 0.000 0.266 254 N C 0.153 175.698 175.510 0.058 0.000 1.373 254 N CA -0.888 52.181 53.050 0.033 0.000 0.807 254 N CB 0.948 39.439 38.487 0.007 0.000 1.513 254 N HN 0.386 nan 8.380 nan 0.000 0.505 255 I N 0.292 120.899 120.570 0.061 0.000 2.567 255 I HA 0.076 4.247 4.170 0.001 0.000 0.257 255 I C 1.858 178.052 176.117 0.128 0.000 1.184 255 I CA 1.437 62.794 61.300 0.095 0.000 1.451 255 I CB -0.696 37.262 38.000 -0.070 0.000 1.089 255 I HN 0.864 nan 8.210 nan 0.000 0.441 256 G N 0.207 109.052 108.800 0.074 0.000 2.501 256 G HA2 -0.212 3.748 3.960 0.001 0.000 0.220 256 G HA3 -0.212 3.748 3.960 0.001 0.000 0.220 256 G C 1.583 176.597 174.900 0.190 0.000 1.114 256 G CA 0.610 45.773 45.100 0.106 0.000 0.757 256 G HN 0.476 nan 8.290 nan 0.000 0.559 257 L N -1.325 120.010 121.223 0.187 0.000 2.450 257 L HA -0.029 4.312 4.340 0.001 0.000 0.224 257 L C 2.356 179.378 176.870 0.252 0.000 1.149 257 L CA 0.240 55.240 54.840 0.268 0.000 0.816 257 L CB -0.302 41.862 42.059 0.174 0.000 0.932 257 L HN 0.311 nan 8.230 nan 0.000 0.449 258 W N -0.020 121.360 121.300 0.134 0.000 2.424 258 W HA -0.199 4.461 4.660 0.001 0.000 0.264 258 W C 2.539 179.149 176.519 0.153 0.000 1.229 258 W CA 0.879 58.295 57.345 0.118 0.000 1.208 258 W CB -0.257 29.228 29.460 0.041 0.000 1.127 258 W HN 0.167 nan 8.180 nan 0.000 0.588 259 A N -0.263 122.761 122.820 0.340 0.000 1.958 259 A HA -0.261 4.060 4.320 0.001 0.000 0.221 259 A C 1.630 179.299 177.584 0.142 0.000 1.178 259 A CA 1.664 53.828 52.037 0.212 0.000 0.642 259 A CB -1.219 17.846 19.000 0.109 0.000 0.816 259 A HN 0.331 nan 8.150 nan 0.000 0.453 260 F N 0.908 120.947 119.950 0.149 0.000 2.451 260 F HA -0.119 4.410 4.527 0.002 0.000 0.299 260 F C 2.788 178.625 175.800 0.063 0.000 1.101 260 F CA 1.318 59.380 58.000 0.102 0.000 1.436 260 F CB -0.139 38.898 39.000 0.063 0.000 1.074 260 F HN 0.373 nan 8.300 nan 0.000 0.553 261 S N -0.799 115.057 115.700 0.260 0.000 2.447 261 S HA -0.115 4.355 4.470 0.001 0.000 0.233 261 S C 1.979 176.685 174.600 0.176 0.000 1.006 261 S CA 1.143 59.460 58.200 0.195 0.000 0.957 261 S CB -1.008 62.398 63.200 0.343 0.000 0.773 261 S HN 0.144 nan 8.310 nan 0.000 0.507 262 V N 2.348 122.369 119.914 0.179 0.000 2.237 262 V HA -0.037 4.084 4.120 0.001 0.000 0.245 262 V C 2.987 179.141 176.094 0.101 0.000 1.046 262 V CA 1.966 64.349 62.300 0.137 0.000 1.007 262 V CB -1.714 30.185 31.823 0.127 0.000 0.638 262 V HN 0.630 nan 8.190 nan 0.000 0.445 263 G N -0.379 108.481 108.800 0.100 0.000 2.418 263 G HA2 -0.182 3.779 3.960 0.001 0.000 0.217 263 G HA3 -0.182 3.779 3.960 0.001 0.000 0.217 263 G C 1.623 176.504 174.900 -0.032 0.000 1.158 263 G CA 0.910 46.062 45.100 0.088 0.000 0.771 263 G HN 0.439 nan 8.290 nan 0.000 0.545 264 L N 0.680 121.902 121.223 -0.002 0.000 2.017 264 L HA -0.082 4.259 4.340 0.001 0.000 0.208 264 L C 3.404 180.206 176.870 -0.112 0.000 1.073 264 L CA 1.197 55.982 54.840 -0.092 0.000 0.745 264 L CB -0.398 41.616 42.059 -0.076 0.000 0.894 264 L HN 0.302 nan 8.230 nan 0.000 0.432 265 A N -1.084 121.721 122.820 -0.025 0.000 1.969 265 A HA -0.159 4.162 4.320 0.001 0.000 0.218 265 A C 2.468 180.062 177.584 0.017 0.000 1.169 265 A CA 1.931 53.968 52.037 0.001 0.000 0.635 265 A CB -0.459 18.582 19.000 0.067 0.000 0.810 265 A HN 0.375 nan 8.150 nan 0.000 0.445 266 S N -0.678 115.037 115.700 0.026 0.000 2.406 266 S HA -0.049 4.422 4.470 0.001 0.000 0.228 266 S C 1.944 176.577 174.600 0.055 0.000 1.020 266 S CA 1.291 59.539 58.200 0.081 0.000 0.965 266 S CB -0.334 62.944 63.200 0.129 0.000 0.798 266 S HN 0.577 nan 8.310 nan 0.000 0.488 267 M N 1.321 120.776 119.600 -0.242 0.000 2.065 267 M HA -0.175 4.305 4.480 0.001 0.000 0.259 267 M C 2.524 178.804 176.300 -0.033 0.000 1.069 267 M CA 1.736 56.751 55.300 -0.475 0.000 1.110 267 M CB -0.594 31.503 32.600 -0.838 0.000 1.328 267 M HN 0.412 nan 8.290 nan 0.000 0.405 268 A N 0.359 123.147 122.820 -0.053 0.000 1.883 268 A HA -0.219 4.102 4.320 0.001 0.000 0.217 268 A C 1.934 179.677 177.584 0.265 0.000 1.186 268 A CA 2.208 54.269 52.037 0.039 0.000 0.624 268 A CB -0.976 17.873 19.000 -0.252 0.000 0.822 268 A HN 0.512 nan 8.150 nan 0.000 0.444 269 N N 0.388 119.215 118.700 0.211 0.000 2.084 269 N HA -0.152 4.589 4.740 0.001 0.000 0.190 269 N C 2.085 177.771 175.510 0.293 0.000 1.030 269 N CA 2.262 55.478 53.050 0.277 0.000 0.849 269 N CB -0.367 38.265 38.487 0.242 0.000 1.012 269 N HN 0.543 nan 8.380 nan 0.000 0.423 270 S N -0.041 115.854 115.700 0.325 0.000 2.382 270 S HA -0.017 4.454 4.470 0.001 0.000 0.228 270 S C 2.178 177.058 174.600 0.467 0.000 1.027 270 S CA 1.181 59.614 58.200 0.388 0.000 0.991 270 S CB -0.649 62.872 63.200 0.535 0.000 0.823 270 S HN 0.399 nan 8.310 nan 0.000 0.469 271 A N 2.390 125.553 122.820 0.572 0.000 1.940 271 A HA -0.094 4.226 4.320 0.001 0.000 0.219 271 A C 2.589 180.406 177.584 0.388 0.000 1.176 271 A CA 2.384 54.786 52.037 0.609 0.000 0.631 271 A CB -1.856 17.486 19.000 0.570 0.000 0.814 271 A HN 0.829 nan 8.150 nan 0.000 0.446 272 T N -2.232 112.484 114.554 0.269 0.000 2.788 272 T HA 0.033 4.384 4.350 0.001 0.000 0.268 272 T C 1.874 176.686 174.700 0.188 0.000 1.044 272 T CA 1.769 63.952 62.100 0.138 0.000 1.139 272 T CB -0.523 68.402 68.868 0.095 0.000 0.867 272 T HN 0.575 nan 8.240 nan 0.000 0.454 273 A N 0.500 123.419 122.820 0.165 0.000 1.897 273 A HA 0.244 4.565 4.320 0.001 0.000 0.215 273 A C 1.999 179.616 177.584 0.055 0.000 1.181 273 A CA 0.829 52.910 52.037 0.073 0.000 0.620 273 A CB -1.018 17.962 19.000 -0.033 0.000 0.821 273 A HN 0.467 nan 8.150 nan 0.000 0.443 274 F N -1.626 118.276 119.950 -0.080 0.000 2.126 274 F HA -0.167 4.361 4.527 0.001 0.000 0.299 274 F C 2.208 178.010 175.800 0.003 0.000 1.096 274 F CA 1.819 59.732 58.000 -0.144 0.000 1.255 274 F CB -0.757 38.008 39.000 -0.393 0.000 0.997 274 F HN 0.407 nan 8.300 nan 0.000 0.479 275 Y N -0.212 120.194 120.300 0.176 0.000 2.114 275 Y HA -0.322 4.229 4.550 0.002 0.000 0.284 275 Y C 2.875 178.804 175.900 0.048 0.000 1.143 275 Y CA 2.257 60.417 58.100 0.100 0.000 1.135 275 Y CB -0.795 37.701 38.460 0.060 0.000 0.980 275 Y HN 0.191 nan 8.280 nan 0.000 0.499 276 H N -0.921 118.225 119.070 0.127 0.000 2.422 276 H HA -0.087 4.470 4.556 0.001 0.000 0.298 276 H C 2.084 177.364 175.328 -0.080 0.000 1.098 276 H CA 1.762 57.822 56.048 0.021 0.000 1.315 276 H CB -0.636 29.137 29.762 0.017 0.000 1.382 276 H HN 0.369 nan 8.280 nan 0.000 0.523 277 G N -0.597 108.086 108.800 -0.195 0.000 2.920 277 G HA2 -0.178 3.783 3.960 0.001 0.000 0.208 277 G HA3 -0.178 3.783 3.960 0.001 0.000 0.208 277 G C 0.283 175.034 174.900 -0.248 0.000 1.159 277 G CA 0.335 45.266 45.100 -0.281 0.000 0.784 277 G HN 0.624 nan 8.290 nan 0.000 0.535 278 N N -0.954 117.594 118.700 -0.253 0.000 2.725 278 N HA -0.187 4.554 4.740 0.001 0.000 0.251 278 N C -0.707 174.730 175.510 -0.121 0.000 1.031 278 N CA 0.640 53.552 53.050 -0.230 0.000 0.720 278 N CB -1.292 37.064 38.487 -0.218 0.000 0.930 278 N HN 0.104 nan 8.380 nan 0.000 0.543 279 V N 1.931 121.812 119.914 -0.054 0.000 2.444 279 V HA 0.413 4.534 4.120 0.001 0.000 0.294 279 V C 1.071 177.297 176.094 0.220 0.000 1.022 279 V CA -0.716 61.621 62.300 0.061 0.000 0.850 279 V CB 1.528 33.359 31.823 0.013 0.000 0.992 279 V HN 0.352 nan 8.190 nan 0.000 0.426 280 L N 4.530 125.869 121.223 0.193 0.000 3.762 280 L HA -0.279 4.062 4.340 0.001 0.000 0.460 280 L C 1.787 178.815 176.870 0.263 0.000 1.255 280 L CA 0.395 55.379 54.840 0.240 0.000 0.783 280 L CB -1.095 41.183 42.059 0.366 0.000 1.600 280 L HN 0.779 nan 8.230 nan 0.000 0.862 281 Q N 0.213 120.108 119.800 0.157 0.000 2.170 281 Q HA -0.157 4.183 4.340 0.001 0.000 0.203 281 Q C 2.147 178.315 176.000 0.279 0.000 0.976 281 Q CA 1.667 57.587 55.803 0.195 0.000 0.858 281 Q CB 0.009 28.718 28.738 -0.048 0.000 0.907 281 Q HN 0.841 nan 8.270 nan 0.000 0.433 282 G N 0.393 109.301 108.800 0.181 0.000 2.421 282 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 282 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 282 G C 1.519 176.522 174.900 0.172 0.000 1.171 282 G CA 0.834 46.026 45.100 0.154 0.000 0.775 282 G HN 0.211 nan 8.290 nan 0.000 0.543 283 V N 2.007 122.008 119.914 0.144 0.000 2.332 283 V HA -0.234 3.887 4.120 0.001 0.000 0.248 283 V C 3.296 179.557 176.094 0.279 0.000 1.055 283 V CA 2.442 64.796 62.300 0.089 0.000 1.038 283 V CB -0.658 31.150 31.823 -0.026 0.000 0.651 283 V HN 0.633 nan 8.190 nan 0.000 0.450 284 S N 0.078 116.038 115.700 0.434 0.000 2.368 284 S HA -0.144 4.327 4.470 0.001 0.000 0.224 284 S C 1.968 176.781 174.600 0.356 0.000 1.029 284 S CA 1.610 60.135 58.200 0.542 0.000 0.988 284 S CB -0.638 62.923 63.200 0.603 0.000 0.838 284 S HN 0.523 nan 8.310 nan 0.000 0.462 285 I N 0.834 121.572 120.570 0.280 0.000 2.179 285 I HA -0.100 4.071 4.170 0.001 0.000 0.242 285 I C 2.402 178.635 176.117 0.193 0.000 1.088 285 I CA 1.801 63.197 61.300 0.161 0.000 1.357 285 I CB -0.494 37.581 38.000 0.125 0.000 1.051 285 I HN 0.337 nan 8.210 nan 0.000 0.409 286 F N 1.950 121.954 119.950 0.091 0.000 2.095 286 F HA -0.281 4.247 4.527 0.001 0.000 0.298 286 F C 2.444 178.308 175.800 0.106 0.000 1.104 286 F CA 1.634 59.673 58.000 0.065 0.000 1.232 286 F CB -0.446 38.544 39.000 -0.017 0.000 0.987 286 F HN 0.002 nan 8.300 nan 0.000 0.475 287 A N 0.025 122.889 122.820 0.073 0.000 1.902 287 A HA -0.196 4.125 4.320 0.001 0.000 0.217 287 A C 2.189 179.732 177.584 -0.070 0.000 1.181 287 A CA 1.648 53.653 52.037 -0.052 0.000 0.623 287 A CB -1.657 17.448 19.000 0.174 0.000 0.818 287 A HN 0.574 nan 8.150 nan 0.000 0.443 288 F N 0.419 120.316 119.950 -0.089 0.000 2.113 288 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 288 F C 2.287 177.987 175.800 -0.167 0.000 1.103 288 F CA 1.894 59.812 58.000 -0.137 0.000 1.248 288 F CB -0.141 38.758 39.000 -0.169 0.000 0.999 288 F HN 0.034 nan 8.300 nan 0.000 0.475 289 V N -0.011 119.896 119.914 -0.012 0.000 2.307 289 V HA -0.291 3.830 4.120 0.001 0.000 0.245 289 V C 2.170 178.146 176.094 -0.197 0.000 1.045 289 V CA 2.027 64.283 62.300 -0.074 0.000 1.024 289 V CB -1.005 30.816 31.823 -0.003 0.000 0.651 289 V HN 0.449 nan 8.190 nan 0.000 0.449 290 F N 1.393 121.052 119.950 -0.485 0.000 2.095 290 F HA -0.235 4.293 4.527 0.002 0.000 0.298 290 F C 2.596 178.159 175.800 -0.394 0.000 1.104 290 F CA 2.150 59.830 58.000 -0.532 0.000 1.232 290 F CB -0.407 38.011 39.000 -0.971 0.000 0.987 290 F HN 0.082 nan 8.300 nan 0.000 0.475 291 S N 0.613 116.113 115.700 -0.332 0.000 2.368 291 S HA -0.208 4.263 4.470 0.001 0.000 0.225 291 S C 1.833 176.199 174.600 -0.391 0.000 1.030 291 S CA 1.348 59.322 58.200 -0.377 0.000 0.999 291 S CB -0.573 62.448 63.200 -0.298 0.000 0.844 291 S HN 0.498 nan 8.310 nan 0.000 0.459 292 N N 1.020 119.491 118.700 -0.383 0.000 2.120 292 N HA -0.070 4.671 4.740 0.001 0.000 0.188 292 N C 1.810 177.186 175.510 -0.224 0.000 1.024 292 N CA 1.174 54.073 53.050 -0.252 0.000 0.852 292 N CB -0.367 38.012 38.487 -0.180 0.000 1.003 292 N HN 0.194 nan 8.380 nan 0.000 0.424 293 V N 2.046 121.796 119.914 -0.273 0.000 2.287 293 V HA -0.231 3.890 4.120 0.001 0.000 0.248 293 V C 2.490 178.370 176.094 -0.357 0.000 1.053 293 V CA 1.322 63.459 62.300 -0.270 0.000 1.027 293 V CB -0.352 31.312 31.823 -0.266 0.000 0.646 293 V HN 0.281 nan 8.190 nan 0.000 0.447 294 M N -0.841 118.441 119.600 -0.529 0.000 2.132 294 M HA -0.078 4.402 4.480 0.001 0.000 0.263 294 M C 2.199 178.246 176.300 -0.422 0.000 1.065 294 M CA 1.850 56.821 55.300 -0.549 0.000 1.122 294 M CB -1.018 31.133 32.600 -0.749 0.000 1.365 294 M HN 0.286 nan 8.290 nan 0.000 0.411 295 I N -0.283 120.074 120.570 -0.356 0.000 2.315 295 I HA -0.169 4.002 4.170 0.001 0.000 0.248 295 I C 2.548 178.514 176.117 -0.252 0.000 1.117 295 I CA 1.146 62.257 61.300 -0.314 0.000 1.404 295 I CB -0.965 36.934 38.000 -0.168 0.000 1.071 295 I HN 0.320 nan 8.210 nan 0.000 0.419 296 G N 1.353 110.039 108.800 -0.190 0.000 2.440 296 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 296 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 296 G C 1.708 176.517 174.900 -0.152 0.000 1.154 296 G CA 0.590 45.612 45.100 -0.131 0.000 0.767 296 G HN 0.276 nan 8.290 nan 0.000 0.552 297 L N -0.151 120.944 121.223 -0.213 0.000 2.093 297 L HA 0.013 4.353 4.340 0.001 0.000 0.208 297 L C 2.912 179.647 176.870 -0.225 0.000 1.085 297 L CA 0.414 55.132 54.840 -0.205 0.000 0.755 297 L CB -0.395 41.522 42.059 -0.237 0.000 0.904 297 L HN 0.185 nan 8.230 nan 0.000 0.435 298 L N -0.930 120.073 121.223 -0.367 0.000 2.042 298 L HA -0.226 4.115 4.340 0.001 0.000 0.210 298 L C 2.543 179.281 176.870 -0.219 0.000 1.076 298 L CA 1.021 55.530 54.840 -0.552 0.000 0.749 298 L CB -0.564 40.717 42.059 -1.297 0.000 0.893 298 L HN 0.071 nan 8.230 nan 0.000 0.432 299 V N 0.041 119.905 119.914 -0.084 0.000 2.343 299 V HA -0.284 3.837 4.120 0.001 0.000 0.247 299 V C 2.381 178.535 176.094 0.100 0.000 1.051 299 V CA 1.631 64.027 62.300 0.161 0.000 1.036 299 V CB -0.347 31.551 31.823 0.124 0.000 0.654 299 V HN 0.341 nan 8.190 nan 0.000 0.451 300 L N -1.179 120.054 121.223 0.018 0.000 2.046 300 L HA -0.217 4.124 4.340 0.001 0.000 0.208 300 L C 2.543 179.451 176.870 0.064 0.000 1.077 300 L CA 1.732 56.585 54.840 0.021 0.000 0.747 300 L CB -0.489 41.552 42.059 -0.030 0.000 0.896 300 L HN 0.311 nan 8.230 nan 0.000 0.432 301 M N -1.019 118.606 119.600 0.041 0.000 2.213 301 M HA -0.162 4.319 4.480 0.001 0.000 0.263 301 M C 2.201 178.630 176.300 0.214 0.000 1.062 301 M CA 1.702 57.062 55.300 0.101 0.000 1.105 301 M CB -0.555 32.063 32.600 0.030 0.000 1.385 301 M HN 0.242 nan 8.290 nan 0.000 0.417 302 T N 0.893 115.587 114.554 0.233 0.000 2.812 302 T HA -0.013 4.338 4.350 0.001 0.000 0.264 302 T C 1.752 176.551 174.700 0.163 0.000 1.042 302 T CA 1.055 63.335 62.100 0.301 0.000 1.140 302 T CB -0.221 68.916 68.868 0.448 0.000 0.870 302 T HN 0.300 nan 8.240 nan 0.000 0.445 303 I N 0.132 120.773 120.570 0.118 0.000 2.226 303 I HA -0.194 3.977 4.170 0.001 0.000 0.245 303 I C 2.261 178.436 176.117 0.096 0.000 1.100 303 I CA 1.413 62.745 61.300 0.053 0.000 1.374 303 I CB -0.378 37.650 38.000 0.047 0.000 1.057 303 I HN 0.204 nan 8.210 nan 0.000 0.413 304 Y N 2.155 122.468 120.300 0.022 0.000 2.097 304 Y HA -0.302 4.249 4.550 0.001 0.000 0.282 304 Y C 2.511 178.435 175.900 0.041 0.000 1.152 304 Y CA 1.712 59.827 58.100 0.024 0.000 1.136 304 Y CB -0.170 38.304 38.460 0.024 0.000 0.975 304 Y HN -0.061 nan 8.280 nan 0.000 0.498 305 K N 0.291 120.738 120.400 0.080 0.000 2.103 305 K HA -0.157 4.164 4.320 0.001 0.000 0.207 305 K C 2.249 178.856 176.600 0.013 0.000 1.048 305 K CA 1.423 57.726 56.287 0.027 0.000 0.930 305 K CB -0.804 31.808 32.500 0.187 0.000 0.716 305 K HN 0.428 nan 8.250 nan 0.000 0.444 306 L N 0.475 121.701 121.223 0.005 0.000 2.141 306 L HA -0.111 4.229 4.340 0.001 0.000 0.209 306 L C 1.958 178.786 176.870 -0.070 0.000 1.094 306 L CA 1.032 55.827 54.840 -0.075 0.000 0.763 306 L CB -0.309 41.615 42.059 -0.225 0.000 0.908 306 L HN 0.065 nan 8.230 nan 0.000 0.437 307 T N -0.788 113.709 114.554 -0.094 0.000 3.160 307 T HA -0.039 4.312 4.350 0.001 0.000 0.257 307 T C 1.292 175.906 174.700 -0.143 0.000 1.147 307 T CA 0.875 62.914 62.100 -0.102 0.000 1.064 307 T CB -0.053 68.765 68.868 -0.085 0.000 0.949 307 T HN 0.285 nan 8.240 nan 0.000 0.526 308 K N -0.702 119.605 120.400 -0.155 0.000 2.554 308 K HA 0.322 4.642 4.320 0.001 0.000 0.211 308 K C 0.960 177.521 176.600 -0.064 0.000 1.226 308 K CA 0.140 56.340 56.287 -0.145 0.000 1.025 308 K CB 1.456 33.797 32.500 -0.264 0.000 1.021 308 K HN 0.127 nan 8.250 nan 0.000 0.600 309 G N 2.568 111.355 108.800 -0.021 0.000 2.182 309 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 309 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 309 G C 0.179 175.110 174.900 0.052 0.000 1.042 309 G CA 0.168 45.289 45.100 0.035 0.000 0.775 309 G HN 0.396 nan 8.290 nan 0.000 0.501 310 Q N -1.574 118.256 119.800 0.050 0.000 2.198 310 Q HA 0.452 4.793 4.340 0.001 0.000 0.209 310 Q C 1.489 177.552 176.000 0.105 0.000 0.848 310 Q CA -0.430 55.405 55.803 0.054 0.000 0.974 310 Q CB 0.388 29.136 28.738 0.017 0.000 1.115 310 Q HN 0.584 nan 8.270 nan 0.000 0.494 311 F N 0.113 120.033 119.950 -0.050 0.000 2.204 311 F HA 0.150 4.678 4.527 0.002 0.000 0.276 311 F C 0.253 175.977 175.800 -0.126 0.000 1.085 311 F CA 0.102 58.038 58.000 -0.106 0.000 1.160 311 F CB 0.446 39.260 39.000 -0.309 0.000 1.091 311 F HN -0.121 nan 8.300 nan 0.000 0.522 312 F N 2.284 122.332 119.950 0.163 0.000 2.471 312 F HA 0.224 4.752 4.527 0.002 0.000 0.353 312 F C 0.578 176.297 175.800 -0.135 0.000 1.113 312 F CA -0.663 57.274 58.000 -0.106 0.000 1.262 312 F CB 0.003 38.995 39.000 -0.013 0.000 1.146 312 F HN -0.108 nan 8.300 nan 0.000 0.578 313 L N 0.000 121.202 121.223 -0.035 0.000 2.949 313 L HA 0.000 4.341 4.340 0.001 0.000 0.249 313 L CA 0.000 54.804 54.840 -0.059 0.000 0.813 313 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 313 L HN 0.000 nan 8.230 nan 0.000 0.502