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 3out_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDNRPIGVFD SGIGGLTIVK NLXSILPNED IIYFGDIARI PYGTKSRATI DATA SEQUENCE QKFAAQTAKF LIDQEVKAII IACNTISAIA KDIVQEIAKA IPVIDVITAG DATA SEQUENCE VSLVDNLNTV GVIATPATIN SNAYALQIHK KNPNIEVYSN PCGLFVSXIE DATA SEQUENCE EGFVSGHIVE LVAKEYLSYF HDKNIQALIL GCTHYPIIKE SIAKILDVKL DATA SEQUENCE IDPSLQASKX LYSLLFENKL LNTTKSNPEY RFYVTDIPLK FRSVGEXFLQ DATA SEQUENCE TEXQHLEIVS LDSY 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.863 176.870 -0.013 0.000 1.165 2 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 2 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 3 D N 0.719 121.110 120.400 -0.015 0.000 2.172 3 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 3 D C 0.894 177.188 176.300 -0.010 0.000 0.999 3 D CA 1.674 55.666 54.000 -0.014 0.000 0.856 3 D CB -0.038 40.752 40.800 -0.017 0.000 0.934 3 D HN 0.379 nan 8.370 nan 0.000 0.453 4 N N 0.563 119.256 118.700 -0.012 0.000 2.235 4 N HA 0.023 4.763 4.740 -0.000 0.000 0.209 4 N C 0.076 175.577 175.510 -0.016 0.000 1.122 4 N CA -0.041 53.001 53.050 -0.014 0.000 0.845 4 N CB 0.511 38.988 38.487 -0.017 0.000 1.004 4 N HN 0.027 nan 8.380 nan 0.000 0.499 5 R N 1.375 121.869 120.500 -0.010 0.000 2.615 5 R HA 0.338 4.677 4.340 -0.000 0.000 0.270 5 R C -2.060 174.238 176.300 -0.003 0.000 1.081 5 R CA -1.735 54.361 56.100 -0.008 0.000 1.154 5 R CB -0.496 29.802 30.300 -0.003 0.000 1.063 5 R HN 0.086 nan 8.270 nan 0.000 0.519 6 P HA 0.271 nan 4.420 nan 0.000 0.279 6 P C -0.168 177.151 177.300 0.031 0.000 1.252 6 P CA -0.345 62.761 63.100 0.009 0.000 0.811 6 P CB 0.659 32.362 31.700 0.007 0.000 1.035 7 I N 0.532 121.131 120.570 0.048 0.000 2.428 7 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 7 I C 1.240 177.406 176.117 0.082 0.000 1.019 7 I CA -0.143 61.198 61.300 0.068 0.000 1.351 7 I CB 0.829 38.881 38.000 0.086 0.000 1.412 7 I HN 0.336 nan 8.210 nan 0.000 0.513 8 G N 5.717 114.572 108.800 0.092 0.000 2.319 8 G HA2 0.504 4.464 3.960 -0.000 0.000 0.308 8 G HA3 0.504 4.464 3.960 -0.000 0.000 0.308 8 G C -0.678 174.304 174.900 0.137 0.000 1.117 8 G CA -0.284 44.882 45.100 0.109 0.000 0.903 8 G HN 0.366 nan 8.290 nan 0.000 0.436 9 V N 3.875 123.877 119.914 0.146 0.000 2.328 9 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 9 V C -0.782 175.398 176.094 0.144 0.000 1.021 9 V CA -0.788 61.620 62.300 0.180 0.000 0.838 9 V CB 0.970 32.944 31.823 0.252 0.000 0.999 9 V HN 0.614 nan 8.190 nan 0.000 0.447 10 F N 5.126 125.076 119.950 0.000 0.000 2.334 10 F HA 0.639 5.166 4.527 -0.000 0.000 0.367 10 F C -0.164 175.602 175.800 -0.056 0.000 1.115 10 F CA -1.062 56.914 58.000 -0.041 0.000 1.116 10 F CB 0.828 39.813 39.000 -0.024 0.000 1.230 10 F HN 0.518 nan 8.300 nan 0.000 0.484 11 D N 1.965 122.507 120.400 0.235 0.000 2.423 11 D HA 0.325 4.965 4.640 -0.000 0.000 0.235 11 D C 0.688 177.010 176.300 0.036 0.000 1.011 11 D CA -0.178 53.888 54.000 0.108 0.000 0.963 11 D CB 2.302 43.139 40.800 0.061 0.000 1.349 11 D HN 0.403 nan 8.370 nan 0.000 0.508 12 S N 0.647 116.246 115.700 -0.170 0.000 2.335 12 S HA 0.375 4.845 4.470 -0.000 0.000 0.217 12 S C 1.016 175.453 174.600 -0.271 0.000 1.032 12 S CA 0.591 58.427 58.200 -0.608 0.000 0.985 12 S CB -0.225 62.427 63.200 -0.913 0.000 0.896 12 S HN 0.755 nan 8.310 nan 0.000 0.445 13 G N -1.005 107.752 108.800 -0.072 0.000 2.429 13 G HA2 0.499 4.459 3.960 -0.000 0.000 0.300 13 G HA3 0.499 4.459 3.960 -0.000 0.000 0.300 13 G C -0.031 174.964 174.900 0.158 0.000 1.598 13 G CA -0.356 44.802 45.100 0.098 0.000 0.863 13 G HN 0.522 nan 8.290 nan 0.000 0.614 14 I N -0.940 119.778 120.570 0.247 0.000 4.519 14 I HA -0.339 3.831 4.170 -0.000 0.000 0.056 14 I C 2.329 178.154 176.117 -0.487 0.000 0.610 14 I CA 2.126 63.440 61.300 0.023 0.000 0.951 14 I CB -1.252 36.786 38.000 0.063 0.000 0.858 14 I HN 0.973 nan 8.210 nan 0.000 0.164 15 G N 0.140 108.571 108.800 -0.615 0.000 2.464 15 G HA2 0.117 4.077 3.960 -0.000 0.000 0.217 15 G HA3 0.117 4.077 3.960 -0.000 0.000 0.217 15 G C 1.327 175.969 174.900 -0.430 0.000 1.138 15 G CA 0.949 45.369 45.100 -1.133 0.000 0.793 15 G HN 0.677 nan 8.290 nan 0.000 0.539 16 G N 0.787 109.538 108.800 -0.083 0.000 2.625 16 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.214 16 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.214 16 G C 1.604 176.597 174.900 0.154 0.000 1.132 16 G CA 0.164 45.335 45.100 0.119 0.000 0.782 16 G HN 0.434 nan 8.290 nan 0.000 0.538 17 L N 1.168 122.380 121.223 -0.018 0.000 2.265 17 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 17 L C 3.303 180.182 176.870 0.014 0.000 1.117 17 L CA 1.507 56.280 54.840 -0.111 0.000 0.782 17 L CB -0.645 41.269 42.059 -0.242 0.000 0.914 17 L HN 0.416 nan 8.230 nan 0.000 0.441 18 T N -1.889 112.701 114.554 0.060 0.000 2.803 18 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 18 T C 1.834 176.576 174.700 0.071 0.000 1.052 18 T CA 0.985 63.139 62.100 0.090 0.000 1.136 18 T CB -0.266 68.684 68.868 0.135 0.000 0.864 18 T HN 0.150 nan 8.240 nan 0.000 0.467 19 I N 1.114 121.737 120.570 0.088 0.000 2.315 19 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 19 I C 2.706 178.879 176.117 0.094 0.000 1.117 19 I CA 0.787 62.145 61.300 0.097 0.000 1.404 19 I CB -0.972 37.102 38.000 0.122 0.000 1.071 19 I HN 0.234 nan 8.210 nan 0.000 0.419 20 V N 1.284 121.260 119.914 0.103 0.000 2.295 20 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 20 V C 2.639 178.743 176.094 0.017 0.000 1.049 20 V CA 1.954 64.301 62.300 0.078 0.000 1.024 20 V CB -0.803 31.081 31.823 0.102 0.000 0.648 20 V HN 0.428 nan 8.190 nan 0.000 0.447 21 K N 0.280 120.684 120.400 0.007 0.000 2.044 21 K HA -0.262 4.057 4.320 -0.000 0.000 0.210 21 K C 2.043 178.641 176.600 -0.003 0.000 1.049 21 K CA 2.098 58.373 56.287 -0.019 0.000 0.927 21 K CB -0.252 32.240 32.500 -0.014 0.000 0.713 21 K HN 0.451 nan 8.250 nan 0.000 0.443 22 N N 0.977 119.690 118.700 0.021 0.000 2.084 22 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 22 N C 1.108 176.637 175.510 0.033 0.000 1.030 22 N CA 0.740 53.805 53.050 0.025 0.000 0.849 22 N CB -0.369 38.141 38.487 0.039 0.000 1.012 22 N HN 0.143 nan 8.380 nan 0.000 0.423 26 I N -1.145 119.424 120.570 -0.002 0.000 4.187 26 I HA 0.580 4.750 4.170 -0.000 0.000 0.326 26 I C 0.009 176.142 176.117 0.027 0.000 1.302 26 I CA -0.155 61.116 61.300 -0.047 0.000 1.196 26 I CB 0.524 38.458 38.000 -0.111 0.000 1.095 26 I HN 0.142 nan 8.210 nan 0.000 0.411 27 L N 3.464 124.747 121.223 0.099 0.000 2.625 27 L HA 0.423 4.763 4.340 -0.000 0.000 0.255 27 L C -1.835 175.120 176.870 0.143 0.000 1.493 27 L CA -0.925 54.010 54.840 0.158 0.000 0.796 27 L CB 1.186 43.364 42.059 0.199 0.000 1.064 27 L HN -0.088 nan 8.230 nan 0.000 0.516 28 P HA -0.033 nan 4.420 nan 0.000 0.230 28 P C 0.428 177.811 177.300 0.138 0.000 1.158 28 P CA 0.889 64.071 63.100 0.136 0.000 0.769 28 P CB 0.332 32.089 31.700 0.095 0.000 0.807 29 N N -0.363 118.400 118.700 0.105 0.000 2.280 29 N HA 0.031 4.771 4.740 -0.000 0.000 0.192 29 N C 0.413 175.946 175.510 0.039 0.000 1.109 29 N CA 0.368 53.456 53.050 0.063 0.000 0.855 29 N CB 0.227 38.748 38.487 0.055 0.000 0.974 29 N HN 0.239 nan 8.380 nan 0.000 0.482 30 E N 1.373 121.617 120.200 0.072 0.000 2.283 30 E HA 0.124 4.474 4.350 -0.000 0.000 0.278 30 E C -0.397 176.195 176.600 -0.014 0.000 1.027 30 E CA -0.237 56.191 56.400 0.047 0.000 0.843 30 E CB 1.096 30.853 29.700 0.094 0.000 1.062 30 E HN 0.060 nan 8.360 nan 0.000 0.401 31 D N 1.985 122.343 120.400 -0.069 0.000 2.345 31 D HA 0.297 4.937 4.640 -0.000 0.000 0.247 31 D C 0.161 176.445 176.300 -0.026 0.000 1.108 31 D CA 0.152 54.068 54.000 -0.141 0.000 0.894 31 D CB 0.860 41.588 40.800 -0.120 0.000 1.203 31 D HN 0.256 nan 8.370 nan 0.000 0.430 32 I N 1.825 122.393 120.570 -0.003 0.000 2.582 32 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 32 I C -0.309 175.799 176.117 -0.015 0.000 1.066 32 I CA -0.763 60.581 61.300 0.073 0.000 1.053 32 I CB 2.034 40.153 38.000 0.198 0.000 1.241 32 I HN 0.056 nan 8.210 nan 0.000 0.421 33 I N 5.721 126.299 120.570 0.013 0.000 2.355 33 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 33 I C -0.969 175.190 176.117 0.069 0.000 0.999 33 I CA -0.714 60.590 61.300 0.006 0.000 1.163 33 I CB 1.274 39.354 38.000 0.133 0.000 1.316 33 I HN 0.482 nan 8.210 nan 0.000 0.454 34 Y N 7.691 127.907 120.300 -0.139 0.000 2.313 34 Y HA 0.437 4.987 4.550 -0.000 0.000 0.332 34 Y C -1.391 174.570 175.900 0.102 0.000 1.071 34 Y CA -0.540 57.556 58.100 -0.007 0.000 1.169 34 Y CB 1.025 39.464 38.460 -0.035 0.000 1.192 34 Y HN 0.427 nan 8.280 nan 0.000 0.487 35 F N 5.185 124.711 119.950 -0.706 0.000 2.467 35 F HA 0.687 5.214 4.527 -0.000 0.000 0.336 35 F C -0.108 175.152 175.800 -0.899 0.000 1.123 35 F CA -0.644 56.986 58.000 -0.616 0.000 0.964 35 F CB 1.448 40.159 39.000 -0.482 0.000 1.136 35 F HN 0.682 nan 8.300 nan 0.000 0.447 36 G N 3.704 112.030 108.800 -0.791 0.000 2.609 36 G HA2 0.219 4.179 3.960 -0.000 0.000 0.308 36 G HA3 0.219 4.179 3.960 -0.000 0.000 0.308 36 G C -1.474 173.229 174.900 -0.328 0.000 1.369 36 G CA -0.557 44.348 45.100 -0.324 0.000 0.958 36 G HN 0.538 nan 8.290 nan 0.000 0.499 37 D N 3.230 123.596 120.400 -0.057 0.000 2.801 37 D HA 0.046 4.686 4.640 -0.000 0.000 0.232 37 D C 1.822 178.085 176.300 -0.061 0.000 1.128 37 D CA -0.684 53.318 54.000 0.002 0.000 1.003 37 D CB 0.001 40.905 40.800 0.174 0.000 1.110 37 D HN 0.169 nan 8.370 nan 0.000 0.477 38 I N 0.759 121.230 120.570 -0.164 0.000 2.423 38 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 38 I C 2.260 178.318 176.117 -0.097 0.000 1.151 38 I CA 0.648 61.852 61.300 -0.160 0.000 1.421 38 I CB -1.510 36.258 38.000 -0.388 0.000 1.079 38 I HN 0.252 nan 8.210 nan 0.000 0.431 39 A N 0.830 123.584 122.820 -0.111 0.000 2.019 39 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 39 A C 2.296 179.854 177.584 -0.044 0.000 1.164 39 A CA 1.317 53.306 52.037 -0.079 0.000 0.644 39 A CB -0.318 18.624 19.000 -0.097 0.000 0.805 39 A HN 0.467 nan 8.150 nan 0.000 0.449 40 R N -0.711 119.771 120.500 -0.031 0.000 2.509 40 R HA 0.282 4.622 4.340 -0.000 0.000 0.297 40 R C 0.225 176.645 176.300 0.201 0.000 0.951 40 R CA -0.073 56.028 56.100 0.000 0.000 1.103 40 R CB -0.083 30.015 30.300 -0.337 0.000 1.283 40 R HN 0.683 nan 8.270 nan 0.000 0.534 41 I N 1.089 121.785 120.570 0.210 0.000 2.892 41 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 41 I C -1.963 174.268 176.117 0.190 0.000 1.205 41 I CA -1.728 59.720 61.300 0.247 0.000 1.409 41 I CB -0.085 37.994 38.000 0.131 0.000 1.367 41 I HN -0.196 nan 8.210 nan 0.000 0.597 42 P HA 0.165 nan 4.420 nan 0.000 0.281 42 P C -0.625 176.900 177.300 0.374 0.000 1.249 42 P CA -0.144 63.086 63.100 0.217 0.000 0.810 42 P CB 0.780 32.558 31.700 0.129 0.000 1.008 43 Y N 0.299 120.660 120.300 0.102 0.000 2.517 43 Y HA 0.124 4.674 4.550 -0.000 0.000 0.281 43 Y C 2.599 178.532 175.900 0.055 0.000 1.125 43 Y CA 0.937 59.106 58.100 0.115 0.000 1.283 43 Y CB -1.151 37.387 38.460 0.130 0.000 1.042 43 Y HN 0.487 nan 8.280 nan 0.000 0.547 44 G N -0.720 108.192 108.800 0.187 0.000 2.498 44 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 44 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 44 G C 1.327 176.266 174.900 0.065 0.000 1.119 44 G CA 1.592 46.749 45.100 0.095 0.000 0.766 44 G HN 0.435 nan 8.290 nan 0.000 0.552 45 T N -2.760 111.838 114.554 0.072 0.000 3.129 45 T HA 0.404 4.753 4.350 -0.000 0.000 0.267 45 T C 0.564 175.280 174.700 0.026 0.000 1.018 45 T CA -0.518 61.607 62.100 0.043 0.000 0.903 45 T CB 0.612 69.508 68.868 0.048 0.000 1.067 45 T HN -0.102 nan 8.240 nan 0.000 0.549 46 K N 2.312 122.723 120.400 0.019 0.000 2.168 46 K HA 0.581 4.901 4.320 -0.000 0.000 0.239 46 K C 0.548 177.105 176.600 -0.071 0.000 0.999 46 K CA -0.492 55.771 56.287 -0.041 0.000 0.900 46 K CB 1.451 33.897 32.500 -0.091 0.000 1.111 46 K HN 0.394 nan 8.250 nan 0.000 0.452 47 S N -0.003 115.631 115.700 -0.111 0.000 2.600 47 S HA 0.184 4.654 4.470 -0.000 0.000 0.265 47 S C 1.109 175.633 174.600 -0.126 0.000 1.325 47 S CA -0.338 57.800 58.200 -0.104 0.000 1.002 47 S CB 0.965 64.101 63.200 -0.107 0.000 0.921 47 S HN 0.509 nan 8.310 nan 0.000 0.554 48 R N 1.040 121.485 120.500 -0.092 0.000 2.091 48 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 48 R C 2.610 178.838 176.300 -0.120 0.000 1.136 48 R CA 1.503 57.550 56.100 -0.088 0.000 0.959 48 R CB -1.023 29.241 30.300 -0.060 0.000 0.856 48 R HN 0.839 nan 8.270 nan 0.000 0.437 49 A N 0.135 122.880 122.820 -0.125 0.000 1.902 49 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 49 A C 2.144 179.597 177.584 -0.218 0.000 1.181 49 A CA 1.870 53.827 52.037 -0.134 0.000 0.623 49 A CB -0.660 18.275 19.000 -0.107 0.000 0.818 49 A HN 0.260 nan 8.150 nan 0.000 0.443 50 T N 0.045 114.412 114.554 -0.312 0.000 2.857 50 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 50 T C 1.767 175.984 174.700 -0.805 0.000 1.048 50 T CA 1.268 63.014 62.100 -0.590 0.000 1.139 50 T CB -0.352 68.142 68.868 -0.623 0.000 0.874 50 T HN 0.413 nan 8.240 nan 0.000 0.455 51 I N 1.171 121.438 120.570 -0.504 0.000 2.226 51 I HA -0.224 3.945 4.170 -0.000 0.000 0.245 51 I C 2.779 178.798 176.117 -0.163 0.000 1.100 51 I CA 1.352 62.441 61.300 -0.352 0.000 1.374 51 I CB -0.388 37.534 38.000 -0.130 0.000 1.057 51 I HN 0.290 nan 8.210 nan 0.000 0.413 52 Q N 0.565 120.286 119.800 -0.133 0.000 2.084 52 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 52 Q C 2.264 178.251 176.000 -0.022 0.000 0.978 52 Q CA 1.513 57.285 55.803 -0.051 0.000 0.844 52 Q CB -0.224 28.483 28.738 -0.052 0.000 0.898 52 Q HN 0.431 nan 8.270 nan 0.000 0.426 53 K N 0.277 120.621 120.400 -0.093 0.000 2.032 53 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 53 K C 1.867 178.555 176.600 0.147 0.000 1.048 53 K CA 1.344 57.620 56.287 -0.019 0.000 0.927 53 K CB -0.055 32.385 32.500 -0.100 0.000 0.712 53 K HN 0.049 nan 8.250 nan 0.000 0.441 54 F N 0.874 120.797 119.950 -0.046 0.000 2.134 54 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 54 F C 2.558 178.417 175.800 0.100 0.000 1.097 54 F CA 0.853 58.843 58.000 -0.017 0.000 1.264 54 F CB -1.305 37.583 39.000 -0.188 0.000 1.001 54 F HN 0.147 nan 8.300 nan 0.000 0.479 55 A N -0.053 122.981 122.820 0.357 0.000 1.969 55 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 55 A C 2.459 180.231 177.584 0.313 0.000 1.169 55 A CA 1.591 53.877 52.037 0.416 0.000 0.635 55 A CB -1.129 18.035 19.000 0.274 0.000 0.810 55 A HN 0.271 nan 8.150 nan 0.000 0.445 56 A N -0.528 122.403 122.820 0.184 0.000 1.933 56 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 56 A C 2.118 179.761 177.584 0.099 0.000 1.175 56 A CA 1.635 53.750 52.037 0.130 0.000 0.628 56 A CB -0.510 18.546 19.000 0.092 0.000 0.814 56 A HN 0.669 nan 8.150 nan 0.000 0.444 57 Q N -1.034 118.820 119.800 0.091 0.000 2.046 57 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 57 Q C 2.197 178.081 176.000 -0.194 0.000 0.975 57 Q CA 1.889 57.715 55.803 0.038 0.000 0.836 57 Q CB -0.452 28.324 28.738 0.064 0.000 0.896 57 Q HN 0.641 nan 8.270 nan 0.000 0.428 58 T N 1.134 115.484 114.554 -0.340 0.000 2.746 58 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 58 T C 1.940 176.200 174.700 -0.735 0.000 1.039 58 T CA 1.199 62.757 62.100 -0.903 0.000 1.142 58 T CB -0.316 67.860 68.868 -1.152 0.000 0.866 58 T HN 0.398 nan 8.240 nan 0.000 0.444 59 A N 1.890 124.529 122.820 -0.302 0.000 1.883 59 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 59 A C 2.254 179.792 177.584 -0.076 0.000 1.186 59 A CA 1.783 53.792 52.037 -0.047 0.000 0.624 59 A CB -0.470 18.656 19.000 0.209 0.000 0.822 59 A HN 0.486 nan 8.150 nan 0.000 0.444 60 K N -1.651 118.724 120.400 -0.041 0.000 2.057 60 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 60 K C 1.784 178.342 176.600 -0.069 0.000 1.049 60 K CA 1.492 57.805 56.287 0.043 0.000 0.931 60 K CB -0.353 32.281 32.500 0.223 0.000 0.714 60 K HN 0.491 nan 8.250 nan 0.000 0.440 61 F N 1.852 121.447 119.950 -0.592 0.000 2.095 61 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 61 F C 1.742 177.298 175.800 -0.406 0.000 1.104 61 F CA 1.395 58.894 58.000 -0.835 0.000 1.232 61 F CB -0.139 38.190 39.000 -1.118 0.000 0.987 61 F HN -0.103 nan 8.300 nan 0.000 0.475 62 L N -0.327 120.808 121.223 -0.146 0.000 2.093 62 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 62 L C 2.396 179.212 176.870 -0.091 0.000 1.085 62 L CA 0.521 55.316 54.840 -0.075 0.000 0.755 62 L CB -0.610 41.397 42.059 -0.087 0.000 0.904 62 L HN 0.165 nan 8.230 nan 0.000 0.435 63 I N -0.108 120.416 120.570 -0.076 0.000 2.361 63 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 63 I C 1.899 177.979 176.117 -0.063 0.000 1.133 63 I CA 1.403 62.679 61.300 -0.040 0.000 1.413 63 I CB -1.030 36.966 38.000 -0.007 0.000 1.073 63 I HN 0.249 nan 8.210 nan 0.000 0.424 64 D N 0.487 120.824 120.400 -0.104 0.000 2.264 64 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 64 D C 1.965 178.166 176.300 -0.165 0.000 0.966 64 D CA 0.711 54.640 54.000 -0.118 0.000 0.864 64 D CB 0.016 40.750 40.800 -0.110 0.000 0.933 64 D HN 0.318 nan 8.370 nan 0.000 0.499 65 Q N 0.167 119.848 119.800 -0.198 0.000 2.403 65 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 65 Q C -0.126 175.842 176.000 -0.054 0.000 0.932 65 Q CA 0.046 55.771 55.803 -0.129 0.000 0.945 65 Q CB 0.074 28.758 28.738 -0.090 0.000 1.045 65 Q HN 0.403 nan 8.270 nan 0.000 0.511 66 E N 0.202 120.373 120.200 -0.048 0.000 2.320 66 E HA -0.151 4.198 4.350 -0.000 0.000 0.234 66 E C -0.063 176.532 176.600 -0.008 0.000 1.183 66 E CA 0.375 56.761 56.400 -0.024 0.000 0.713 66 E CB -1.965 27.721 29.700 -0.024 0.000 1.226 66 E HN 0.286 nan 8.360 nan 0.000 0.382 67 V N -1.249 118.666 119.914 0.002 0.000 2.999 67 V HA 0.024 4.144 4.120 -0.000 0.000 0.307 67 V C 1.524 177.628 176.094 0.017 0.000 1.084 67 V CA 0.744 63.055 62.300 0.019 0.000 1.155 67 V CB 1.353 33.199 31.823 0.038 0.000 0.975 67 V HN 0.435 nan 8.190 nan 0.000 0.490 68 K N 2.192 122.604 120.400 0.019 0.000 2.361 68 K HA 0.621 4.940 4.320 -0.000 0.000 0.196 68 K C 0.436 177.049 176.600 0.022 0.000 1.039 68 K CA 0.650 56.946 56.287 0.015 0.000 1.001 68 K CB 0.369 32.874 32.500 0.009 0.000 0.795 68 K HN 1.195 nan 8.250 nan 0.000 0.495 69 A N 0.974 123.815 122.820 0.036 0.000 2.605 69 A HA 0.610 4.930 4.320 -0.000 0.000 0.294 69 A C -1.668 175.955 177.584 0.066 0.000 1.062 69 A CA -0.898 51.166 52.037 0.045 0.000 0.682 69 A CB 1.088 20.113 19.000 0.042 0.000 1.278 69 A HN 0.178 nan 8.150 nan 0.000 0.410 70 I N 1.554 122.170 120.570 0.076 0.000 2.509 70 I HA 0.525 4.695 4.170 -0.000 0.000 0.293 70 I C -0.656 175.517 176.117 0.094 0.000 1.020 70 I CA -0.575 60.792 61.300 0.111 0.000 1.088 70 I CB 1.950 40.038 38.000 0.147 0.000 1.267 70 I HN 0.668 nan 8.210 nan 0.000 0.430 71 I N 7.072 127.709 120.570 0.112 0.000 2.389 71 I HA 0.446 4.616 4.170 -0.000 0.000 0.288 71 I C -0.663 175.509 176.117 0.091 0.000 0.999 71 I CA -0.499 60.852 61.300 0.086 0.000 1.129 71 I CB 0.987 39.041 38.000 0.090 0.000 1.288 71 I HN 0.445 nan 8.210 nan 0.000 0.444 72 I N 8.521 129.094 120.570 0.005 0.000 2.308 72 I HA 0.212 4.382 4.170 -0.000 0.000 0.293 72 I C 1.312 177.417 176.117 -0.020 0.000 1.078 72 I CA -0.058 61.194 61.300 -0.080 0.000 1.292 72 I CB 1.380 39.229 38.000 -0.252 0.000 1.423 72 I HN 0.772 nan 8.210 nan 0.000 0.493 73 A N 5.124 127.970 122.820 0.043 0.000 2.067 73 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 73 A C 1.156 178.757 177.584 0.028 0.000 1.156 73 A CA 0.336 52.410 52.037 0.062 0.000 0.683 73 A CB -0.120 18.956 19.000 0.126 0.000 0.808 73 A HN 0.721 nan 8.150 nan 0.000 0.455 74 C N 0.926 120.223 119.300 -0.005 0.000 2.347 74 C HA 0.345 4.804 4.460 -0.000 0.000 0.353 74 C C 1.461 176.428 174.990 -0.039 0.000 1.273 74 C CA -0.806 58.197 59.018 -0.024 0.000 1.861 74 C CB -0.817 26.893 27.740 -0.050 0.000 2.420 74 C HN 0.580 nan 8.230 nan 0.000 0.542 75 N N 2.624 121.313 118.700 -0.018 0.000 2.244 75 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 75 N C 1.501 177.002 175.510 -0.015 0.000 1.016 75 N CA 1.646 54.693 53.050 -0.006 0.000 0.866 75 N CB 0.075 38.601 38.487 0.065 0.000 0.980 75 N HN 0.760 nan 8.380 nan 0.000 0.430 76 T N 1.907 116.461 114.554 0.001 0.000 2.770 76 T HA 0.040 4.390 4.350 -0.000 0.000 0.263 76 T C 2.168 176.888 174.700 0.034 0.000 1.039 76 T CA 0.572 62.693 62.100 0.035 0.000 1.142 76 T CB -0.066 68.852 68.868 0.083 0.000 0.868 76 T HN 0.150 nan 8.240 nan 0.000 0.435 77 I N 1.255 121.840 120.570 0.025 0.000 2.226 77 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 77 I C 2.692 178.743 176.117 -0.110 0.000 1.100 77 I CA 0.927 62.215 61.300 -0.021 0.000 1.374 77 I CB -0.415 37.523 38.000 -0.104 0.000 1.057 77 I HN 0.175 nan 8.210 nan 0.000 0.413 78 S N 0.831 116.454 115.700 -0.129 0.000 2.370 78 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 78 S C 2.263 176.785 174.600 -0.132 0.000 1.033 78 S CA 1.389 59.501 58.200 -0.146 0.000 1.011 78 S CB -0.383 62.729 63.200 -0.146 0.000 0.852 78 S HN 0.558 nan 8.310 nan 0.000 0.457 79 A N 0.633 123.387 122.820 -0.110 0.000 1.933 79 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 79 A C 1.978 179.521 177.584 -0.069 0.000 1.175 79 A CA 1.252 53.229 52.037 -0.100 0.000 0.628 79 A CB -0.360 18.607 19.000 -0.056 0.000 0.814 79 A HN 0.522 nan 8.150 nan 0.000 0.444 80 I N -2.832 117.707 120.570 -0.052 0.000 4.032 80 I HA 0.184 4.354 4.170 -0.000 0.000 0.313 80 I C 1.738 177.829 176.117 -0.043 0.000 1.272 80 I CA 0.826 62.102 61.300 -0.039 0.000 1.307 80 I CB 0.579 38.566 38.000 -0.022 0.000 1.155 80 I HN 0.242 nan 8.210 nan 0.000 0.431 81 A N -0.143 122.644 122.820 -0.054 0.000 2.603 81 A HA 0.172 4.492 4.320 -0.000 0.000 0.277 81 A C 1.740 179.273 177.584 -0.085 0.000 1.158 81 A CA -0.296 51.709 52.037 -0.054 0.000 0.962 81 A CB -0.041 18.944 19.000 -0.024 0.000 1.189 81 A HN 0.098 nan 8.150 nan 0.000 0.552 82 K N 0.595 120.936 120.400 -0.099 0.000 2.063 82 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 82 K C 0.911 177.470 176.600 -0.069 0.000 1.048 82 K CA 2.051 58.273 56.287 -0.108 0.000 0.928 82 K CB -0.053 32.387 32.500 -0.101 0.000 0.713 82 K HN 0.352 nan 8.250 nan 0.000 0.442 83 D N 0.697 121.068 120.400 -0.049 0.000 2.144 83 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 83 D C 1.928 178.219 176.300 -0.016 0.000 0.978 83 D CA 0.702 54.684 54.000 -0.030 0.000 0.833 83 D CB -0.054 40.730 40.800 -0.026 0.000 0.961 83 D HN 0.188 nan 8.370 nan 0.000 0.470 84 I N 0.797 121.358 120.570 -0.014 0.000 2.163 84 I HA -0.215 3.954 4.170 -0.000 0.000 0.243 84 I C 2.420 178.551 176.117 0.024 0.000 1.085 84 I CA 0.839 62.143 61.300 0.007 0.000 1.347 84 I CB -0.899 37.109 38.000 0.013 0.000 1.044 84 I HN -0.058 nan 8.210 nan 0.000 0.408 85 V N 0.377 120.297 119.914 0.010 0.000 2.307 85 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 85 V C 2.527 178.643 176.094 0.037 0.000 1.045 85 V CA 1.722 64.048 62.300 0.044 0.000 1.024 85 V CB -0.732 31.068 31.823 -0.038 0.000 0.651 85 V HN 0.359 nan 8.190 nan 0.000 0.449 86 Q N 0.405 120.208 119.800 0.005 0.000 2.170 86 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 86 Q C 2.046 178.054 176.000 0.014 0.000 0.976 86 Q CA 2.028 57.836 55.803 0.008 0.000 0.858 86 Q CB -0.312 28.422 28.738 -0.007 0.000 0.907 86 Q HN 0.659 nan 8.270 nan 0.000 0.433 87 E N -0.248 119.959 120.200 0.013 0.000 2.077 87 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 87 E C 1.652 178.265 176.600 0.021 0.000 0.989 87 E CA 1.398 57.806 56.400 0.014 0.000 0.800 87 E CB -0.244 29.462 29.700 0.011 0.000 0.746 87 E HN 0.539 nan 8.360 nan 0.000 0.452 88 I N 0.089 120.679 120.570 0.033 0.000 2.315 88 I HA -0.198 3.971 4.170 -0.000 0.000 0.248 88 I C 2.250 178.389 176.117 0.037 0.000 1.117 88 I CA 0.994 62.318 61.300 0.040 0.000 1.404 88 I CB -0.273 37.763 38.000 0.060 0.000 1.071 88 I HN 0.157 nan 8.210 nan 0.000 0.419 89 A N 0.003 122.848 122.820 0.042 0.000 2.067 89 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 89 A C 1.540 179.138 177.584 0.023 0.000 1.158 89 A CA 1.069 53.129 52.037 0.037 0.000 0.661 89 A CB -0.182 18.846 19.000 0.047 0.000 0.801 89 A HN 0.396 nan 8.150 nan 0.000 0.452 90 K N -2.839 117.572 120.400 0.018 0.000 2.081 90 K HA -0.344 3.976 4.320 -0.000 0.000 0.150 90 K C 1.346 177.951 176.600 0.009 0.000 0.905 90 K CA 1.522 57.815 56.287 0.011 0.000 0.333 90 K CB -1.634 30.871 32.500 0.008 0.000 0.733 90 K HN 0.700 nan 8.250 nan 0.000 0.766 91 A N 1.053 123.877 122.820 0.006 0.000 2.206 91 A HA 0.133 4.453 4.320 -0.000 0.000 0.211 91 A C 0.557 178.145 177.584 0.006 0.000 1.158 91 A CA 0.366 52.405 52.037 0.004 0.000 0.761 91 A CB -0.226 18.774 19.000 0.000 0.000 0.801 91 A HN 0.282 nan 8.150 nan 0.000 0.473 92 I N 2.133 122.709 120.570 0.011 0.000 2.471 92 I HA 0.178 4.348 4.170 -0.000 0.000 0.286 92 I C -2.252 173.876 176.117 0.019 0.000 1.079 92 I CA -2.595 58.714 61.300 0.016 0.000 1.398 92 I CB 0.383 38.397 38.000 0.022 0.000 1.403 92 I HN 0.077 nan 8.210 nan 0.000 0.530 93 P HA 0.192 nan 4.420 nan 0.000 0.275 93 P C -0.705 176.610 177.300 0.026 0.000 1.228 93 P CA -0.187 62.923 63.100 0.018 0.000 0.786 93 P CB 1.318 33.027 31.700 0.015 0.000 0.927 94 V N 4.460 124.385 119.914 0.019 0.000 2.444 94 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 94 V C 0.320 176.417 176.094 0.006 0.000 1.022 94 V CA -0.646 61.664 62.300 0.017 0.000 0.850 94 V CB 1.608 33.432 31.823 0.003 0.000 0.992 94 V HN 0.405 nan 8.190 nan 0.000 0.426 95 I N 5.091 125.669 120.570 0.013 0.000 2.437 95 I HA 0.566 4.736 4.170 -0.000 0.000 0.298 95 I C -0.219 175.893 176.117 -0.009 0.000 0.984 95 I CA -0.221 61.085 61.300 0.010 0.000 1.214 95 I CB 1.987 40.006 38.000 0.032 0.000 1.365 95 I HN 0.819 nan 8.210 nan 0.000 0.469 96 D N 4.477 124.863 120.400 -0.023 0.000 2.601 96 D HA 0.209 4.849 4.640 -0.000 0.000 0.230 96 D C 0.612 176.892 176.300 -0.035 0.000 1.106 96 D CA -0.506 53.465 54.000 -0.049 0.000 0.873 96 D CB 2.594 43.340 40.800 -0.089 0.000 1.515 96 D HN 0.260 nan 8.370 nan 0.000 0.468 97 V N -0.300 119.595 119.914 -0.032 0.000 2.667 97 V HA -0.102 4.018 4.120 -0.000 0.000 0.252 97 V C 2.246 178.334 176.094 -0.009 0.000 1.065 97 V CA 0.768 63.069 62.300 0.003 0.000 1.083 97 V CB -0.907 30.933 31.823 0.028 0.000 0.692 97 V HN 0.607 nan 8.190 nan 0.000 0.468 98 I N 1.071 121.568 120.570 -0.122 0.000 2.286 98 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 98 I C 2.744 178.767 176.117 -0.156 0.000 1.104 98 I CA 1.893 63.011 61.300 -0.304 0.000 1.397 98 I CB -0.795 36.849 38.000 -0.593 0.000 1.072 98 I HN 0.285 nan 8.210 nan 0.000 0.417 99 T N 1.102 115.594 114.554 -0.103 0.000 2.699 99 T HA -0.219 4.130 4.350 -0.000 0.000 0.268 99 T C 2.069 176.770 174.700 0.003 0.000 1.036 99 T CA 1.595 63.668 62.100 -0.045 0.000 1.147 99 T CB -0.347 68.500 68.868 -0.035 0.000 0.862 99 T HN 0.492 nan 8.240 nan 0.000 0.446 100 A N 1.438 124.268 122.820 0.017 0.000 1.877 100 A HA 0.092 4.411 4.320 -0.000 0.000 0.216 100 A C 2.674 180.302 177.584 0.073 0.000 1.186 100 A CA 1.941 54.005 52.037 0.045 0.000 0.620 100 A CB -1.449 17.580 19.000 0.048 0.000 0.822 100 A HN 0.515 nan 8.150 nan 0.000 0.443 101 G N -0.583 108.290 108.800 0.120 0.000 2.440 101 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 101 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 101 G C 1.520 176.518 174.900 0.163 0.000 1.154 101 G CA 1.308 46.521 45.100 0.189 0.000 0.767 101 G HN 0.334 nan 8.290 nan 0.000 0.552 102 V N 1.888 121.890 119.914 0.147 0.000 2.343 102 V HA -0.213 3.906 4.120 -0.000 0.000 0.247 102 V C 3.249 179.382 176.094 0.066 0.000 1.051 102 V CA 2.357 64.719 62.300 0.103 0.000 1.036 102 V CB -0.573 31.281 31.823 0.051 0.000 0.654 102 V HN 0.636 nan 8.190 nan 0.000 0.451 103 S N -0.108 115.624 115.700 0.054 0.000 2.442 103 S HA -0.096 4.374 4.470 -0.000 0.000 0.236 103 S C 1.700 176.325 174.600 0.042 0.000 1.007 103 S CA 1.380 59.606 58.200 0.042 0.000 0.965 103 S CB -0.538 62.684 63.200 0.037 0.000 0.773 103 S HN 0.575 nan 8.310 nan 0.000 0.504 104 L N 1.193 122.445 121.223 0.049 0.000 2.592 104 L HA 0.254 4.594 4.340 -0.000 0.000 0.227 104 L C 1.609 178.500 176.870 0.035 0.000 1.127 104 L CA 0.264 55.128 54.840 0.040 0.000 0.884 104 L CB 0.407 42.491 42.059 0.041 0.000 1.065 104 L HN 0.481 nan 8.230 nan 0.000 0.457 105 V N -5.521 114.417 119.914 0.041 0.000 3.382 105 V HA 0.143 4.263 4.120 -0.000 0.000 0.296 105 V C 1.063 177.180 176.094 0.038 0.000 1.529 105 V CA 0.171 62.492 62.300 0.035 0.000 1.048 105 V CB 0.199 32.042 31.823 0.033 0.000 0.878 105 V HN 0.287 nan 8.190 nan 0.000 0.442 106 D N 0.091 120.514 120.400 0.039 0.000 2.349 106 D HA -0.024 4.616 4.640 -0.000 0.000 0.224 106 D C 1.099 177.422 176.300 0.038 0.000 1.029 106 D CA 0.442 54.466 54.000 0.040 0.000 0.879 106 D CB -0.571 40.253 40.800 0.040 0.000 0.906 106 D HN 0.474 nan 8.370 nan 0.000 0.528 107 N N -0.002 118.719 118.700 0.034 0.000 2.230 107 N HA 0.160 4.900 4.740 -0.000 0.000 0.202 107 N C 0.203 175.733 175.510 0.033 0.000 1.119 107 N CA -0.068 53.001 53.050 0.032 0.000 0.851 107 N CB 1.108 39.612 38.487 0.027 0.000 0.990 107 N HN 0.284 nan 8.380 nan 0.000 0.497 108 L N 0.243 121.488 121.223 0.037 0.000 2.431 108 L HA 0.263 4.602 4.340 -0.000 0.000 0.260 108 L C 1.078 177.976 176.870 0.048 0.000 1.098 108 L CA -0.346 54.517 54.840 0.039 0.000 0.800 108 L CB 0.695 42.777 42.059 0.038 0.000 1.210 108 L HN -0.072 nan 8.230 nan 0.000 0.465 109 N N -1.469 117.262 118.700 0.052 0.000 2.432 109 N HA 0.044 4.784 4.740 -0.000 0.000 0.174 109 N C -0.668 174.889 175.510 0.079 0.000 1.037 109 N CA 0.382 53.468 53.050 0.060 0.000 0.892 109 N CB 0.561 39.081 38.487 0.055 0.000 1.049 109 N HN 0.524 nan 8.380 nan 0.000 0.442 110 T N 0.860 115.468 114.554 0.090 0.000 3.031 110 T HA 0.469 4.819 4.350 -0.000 0.000 0.305 110 T C -1.164 173.613 174.700 0.128 0.000 0.985 110 T CA -0.519 61.663 62.100 0.136 0.000 1.008 110 T CB 2.348 71.317 68.868 0.167 0.000 1.005 110 T HN -0.302 nan 8.240 nan 0.000 0.444 111 V N 2.144 122.143 119.914 0.142 0.000 2.656 111 V HA 0.858 4.978 4.120 -0.000 0.000 0.307 111 V C 0.549 176.740 176.094 0.162 0.000 1.051 111 V CA -0.779 61.578 62.300 0.096 0.000 0.893 111 V CB 2.222 34.072 31.823 0.045 0.000 0.999 111 V HN 1.012 nan 8.190 nan 0.000 0.426 112 G N 2.338 111.183 108.800 0.074 0.000 2.410 112 G HA2 0.667 4.626 3.960 -0.000 0.000 0.330 112 G HA3 0.667 4.626 3.960 -0.000 0.000 0.330 112 G C -1.234 173.639 174.900 -0.045 0.000 1.142 112 G CA -0.524 44.620 45.100 0.074 0.000 0.902 112 G HN 0.595 nan 8.290 nan 0.000 0.491 113 V N 2.106 122.067 119.914 0.078 0.000 2.638 113 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 113 V C -0.108 176.054 176.094 0.113 0.000 1.052 113 V CA -0.635 61.638 62.300 -0.046 0.000 0.885 113 V CB 1.488 33.230 31.823 -0.134 0.000 0.999 113 V HN 0.823 nan 8.190 nan 0.000 0.424 114 I N 1.872 122.481 120.570 0.066 0.000 2.569 114 I HA 1.079 5.248 4.170 -0.000 0.000 0.296 114 I C -0.188 176.075 176.117 0.244 0.000 1.028 114 I CA -0.610 60.803 61.300 0.188 0.000 1.082 114 I CB 2.057 40.187 38.000 0.218 0.000 1.264 114 I HN 0.768 nan 8.210 nan 0.000 0.429 115 A N 2.839 125.810 122.820 0.251 0.000 2.467 115 A HA 0.681 5.001 4.320 -0.000 0.000 0.301 115 A C -0.265 177.404 177.584 0.142 0.000 1.126 115 A CA -0.190 51.955 52.037 0.180 0.000 0.632 115 A CB 0.651 19.710 19.000 0.099 0.000 1.331 115 A HN 0.960 nan 8.150 nan 0.000 0.482 116 T N -0.999 113.595 114.554 0.067 0.000 2.855 116 T HA 0.391 4.741 4.350 -0.000 0.000 0.314 116 T C -1.750 172.954 174.700 0.008 0.000 1.077 116 T CA -0.146 61.978 62.100 0.041 0.000 1.095 116 T CB 0.308 69.191 68.868 0.024 0.000 0.987 116 T HN 0.250 nan 8.240 nan 0.000 0.546 117 P HA -0.110 nan 4.420 nan 0.000 0.216 117 P C 1.750 179.047 177.300 -0.005 0.000 1.153 117 P CA 1.777 64.862 63.100 -0.026 0.000 0.858 117 P CB -0.351 31.332 31.700 -0.028 0.000 0.789 118 A N -1.085 121.741 122.820 0.010 0.000 1.908 118 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 118 A C 2.269 179.865 177.584 0.020 0.000 1.181 118 A CA 2.571 54.617 52.037 0.014 0.000 0.627 118 A CB -1.899 17.117 19.000 0.027 0.000 0.818 118 A HN 0.167 nan 8.150 nan 0.000 0.445 119 T N 0.334 114.909 114.554 0.035 0.000 2.708 119 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 119 T C 1.810 176.549 174.700 0.065 0.000 1.037 119 T CA 1.442 63.576 62.100 0.056 0.000 1.146 119 T CB -0.257 68.666 68.868 0.090 0.000 0.865 119 T HN 0.298 nan 8.240 nan 0.000 0.435 120 I N 2.131 122.732 120.570 0.052 0.000 2.252 120 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 120 I C 2.075 178.206 176.117 0.023 0.000 1.102 120 I CA 1.167 62.494 61.300 0.045 0.000 1.385 120 I CB -1.254 36.752 38.000 0.010 0.000 1.064 120 I HN 0.219 nan 8.210 nan 0.000 0.414 121 N N 0.987 119.690 118.700 0.005 0.000 2.289 121 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 121 N C 1.986 177.497 175.510 0.002 0.000 1.016 121 N CA 1.451 54.499 53.050 -0.003 0.000 0.872 121 N CB -0.320 38.160 38.487 -0.012 0.000 0.973 121 N HN 0.434 nan 8.380 nan 0.000 0.433 122 S N 0.394 116.099 115.700 0.007 0.000 2.481 122 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 122 S C 1.001 175.606 174.600 0.007 0.000 0.996 122 S CA 0.852 59.053 58.200 0.001 0.000 0.942 122 S CB -0.276 62.921 63.200 -0.004 0.000 0.768 122 S HN 0.315 nan 8.310 nan 0.000 0.520 123 N N 0.063 118.777 118.700 0.023 0.000 2.828 123 N HA -0.228 4.511 4.740 -0.000 0.000 0.248 123 N C 0.781 176.309 175.510 0.029 0.000 1.044 123 N CA 1.026 54.097 53.050 0.034 0.000 0.851 123 N CB -1.689 36.816 38.487 0.030 0.000 1.136 123 N HN 0.620 nan 8.380 nan 0.000 0.572 124 A N -0.909 121.918 122.820 0.011 0.000 1.902 124 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 124 A C 1.858 179.409 177.584 -0.055 0.000 1.181 124 A CA 1.719 53.728 52.037 -0.046 0.000 0.623 124 A CB -0.710 18.226 19.000 -0.107 0.000 0.818 124 A HN 0.498 nan 8.150 nan 0.000 0.443 125 Y N -0.192 120.089 120.300 -0.031 0.000 2.163 125 Y HA -0.066 4.483 4.550 -0.000 0.000 0.288 125 Y C 2.944 178.786 175.900 -0.096 0.000 1.136 125 Y CA 1.111 59.185 58.100 -0.044 0.000 1.147 125 Y CB -0.513 37.934 38.460 -0.021 0.000 0.987 125 Y HN 0.327 nan 8.280 nan 0.000 0.509 126 A N -0.388 122.464 122.820 0.055 0.000 1.902 126 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 126 A C 2.191 179.648 177.584 -0.213 0.000 1.181 126 A CA 1.755 53.694 52.037 -0.165 0.000 0.623 126 A CB -1.172 17.783 19.000 -0.075 0.000 0.818 126 A HN 0.452 nan 8.150 nan 0.000 0.443 127 L N -0.573 120.632 121.223 -0.031 0.000 2.012 127 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 127 L C 2.470 179.342 176.870 0.004 0.000 1.073 127 L CA 2.192 57.047 54.840 0.025 0.000 0.748 127 L CB -0.466 41.606 42.059 0.021 0.000 0.891 127 L HN 0.371 nan 8.230 nan 0.000 0.431 128 Q N -0.554 119.225 119.800 -0.036 0.000 2.123 128 Q HA -0.076 4.264 4.340 -0.000 0.000 0.199 128 Q C 2.384 178.374 176.000 -0.016 0.000 0.966 128 Q CA 1.702 57.484 55.803 -0.035 0.000 0.845 128 Q CB -0.189 28.497 28.738 -0.085 0.000 0.907 128 Q HN 0.604 nan 8.270 nan 0.000 0.439 129 I N -0.052 120.491 120.570 -0.044 0.000 2.226 129 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 129 I C 1.950 178.067 176.117 -0.000 0.000 1.100 129 I CA 1.272 62.545 61.300 -0.046 0.000 1.374 129 I CB -0.329 37.606 38.000 -0.108 0.000 1.057 129 I HN 0.293 nan 8.210 nan 0.000 0.413 130 H N 0.439 119.526 119.070 0.028 0.000 2.491 130 H HA -0.083 4.473 4.556 -0.000 0.000 0.290 130 H C 2.050 177.384 175.328 0.010 0.000 1.050 130 H CA 0.602 56.659 56.048 0.015 0.000 1.309 130 H CB 0.118 29.885 29.762 0.009 0.000 1.392 130 H HN 0.242 nan 8.280 nan 0.000 0.554 131 K N 0.540 121.009 120.400 0.115 0.000 2.147 131 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 131 K C 1.813 178.444 176.600 0.052 0.000 1.049 131 K CA 0.847 57.172 56.287 0.063 0.000 0.936 131 K CB 0.215 32.735 32.500 0.033 0.000 0.722 131 K HN 0.172 nan 8.250 nan 0.000 0.446 132 K N 0.226 120.659 120.400 0.055 0.000 2.044 132 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 132 K C 0.684 177.318 176.600 0.056 0.000 1.049 132 K CA 0.703 57.018 56.287 0.047 0.000 0.945 132 K CB -0.063 32.462 32.500 0.042 0.000 0.724 132 K HN 0.039 nan 8.250 nan 0.000 0.440 133 N N -0.281 118.469 118.700 0.084 0.000 2.616 133 N HA 0.112 4.852 4.740 -0.000 0.000 0.281 133 N C -2.604 172.986 175.510 0.132 0.000 1.145 133 N CA -1.341 51.759 53.050 0.084 0.000 0.919 133 N CB 1.833 40.363 38.487 0.070 0.000 1.509 133 N HN -0.229 nan 8.380 nan 0.000 0.537 134 P HA 0.058 nan 4.420 nan 0.000 0.233 134 P C 0.157 177.391 177.300 -0.111 0.000 1.167 134 P CA 0.649 63.724 63.100 -0.041 0.000 0.770 134 P CB 0.508 32.162 31.700 -0.078 0.000 0.837 135 N N -0.237 118.462 118.700 -0.003 0.000 2.280 135 N HA 0.123 4.863 4.740 -0.000 0.000 0.192 135 N C 0.746 176.287 175.510 0.051 0.000 1.109 135 N CA -0.079 52.968 53.050 -0.006 0.000 0.855 135 N CB 0.246 38.733 38.487 -0.000 0.000 0.974 135 N HN 0.265 nan 8.380 nan 0.000 0.482 136 I N 1.840 122.486 120.570 0.127 0.000 2.618 136 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 136 I C 0.482 176.704 176.117 0.176 0.000 1.146 136 I CA 0.249 61.632 61.300 0.137 0.000 1.425 136 I CB 0.462 38.539 38.000 0.129 0.000 1.383 136 I HN -0.170 nan 8.210 nan 0.000 0.562 137 E N 5.584 125.837 120.200 0.089 0.000 2.223 137 E HA 0.304 4.654 4.350 -0.000 0.000 0.282 137 E C -1.059 175.515 176.600 -0.044 0.000 1.046 137 E CA -0.376 56.024 56.400 -0.001 0.000 0.857 137 E CB 1.401 31.102 29.700 0.001 0.000 1.055 137 E HN 0.287 nan 8.360 nan 0.000 0.409 138 V N 4.783 124.626 119.914 -0.118 0.000 2.378 138 V HA 0.236 4.356 4.120 -0.000 0.000 0.288 138 V C -1.050 174.943 176.094 -0.169 0.000 1.016 138 V CA -0.830 61.417 62.300 -0.089 0.000 0.840 138 V CB 0.320 32.073 31.823 -0.116 0.000 0.994 138 V HN 0.567 nan 8.190 nan 0.000 0.431 139 Y N 2.118 122.543 120.300 0.208 0.000 2.331 139 Y HA 0.628 5.178 4.550 -0.000 0.000 0.338 139 Y C 0.664 176.817 175.900 0.421 0.000 0.992 139 Y CA -0.286 58.006 58.100 0.320 0.000 1.121 139 Y CB 2.118 40.780 38.460 0.337 0.000 1.184 139 Y HN 0.574 nan 8.280 nan 0.000 0.469 140 S N 2.834 118.794 115.700 0.434 0.000 2.513 140 S HA 0.515 4.985 4.470 -0.000 0.000 0.299 140 S C -1.231 173.402 174.600 0.056 0.000 1.087 140 S CA -0.930 57.430 58.200 0.268 0.000 1.012 140 S CB 1.401 64.680 63.200 0.132 0.000 1.044 140 S HN 0.620 nan 8.310 nan 0.000 0.485 141 N N 2.312 121.053 118.700 0.069 0.000 2.425 141 N HA 0.504 5.244 4.740 -0.000 0.000 0.289 141 N C -3.075 172.369 175.510 -0.111 0.000 1.074 141 N CA -1.491 51.450 53.050 -0.181 0.000 0.905 141 N CB 2.093 40.375 38.487 -0.341 0.000 1.586 141 N HN 0.210 nan 8.380 nan 0.000 0.490 142 P HA 0.214 nan 4.420 nan 0.000 0.275 142 P C -0.502 176.454 177.300 -0.573 0.000 1.228 142 P CA -0.247 62.712 63.100 -0.234 0.000 0.786 142 P CB 0.757 32.350 31.700 -0.178 0.000 0.927 143 C N 2.387 121.253 119.300 -0.724 0.000 3.276 143 C HA 0.317 4.777 4.460 -0.000 0.000 0.226 143 C C 2.111 176.489 174.990 -1.020 0.000 1.502 143 C CA 0.050 58.059 59.018 -1.681 0.000 1.488 143 C CB -0.584 26.183 27.740 -1.623 0.000 2.014 143 C HN 0.735 nan 8.230 nan 0.000 0.492 144 G N 1.221 109.634 108.800 -0.646 0.000 2.505 144 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 144 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 144 G C 1.423 176.325 174.900 0.004 0.000 1.145 144 G CA 0.960 45.965 45.100 -0.159 0.000 0.761 144 G HN 0.562 nan 8.290 nan 0.000 0.571 145 L N -0.327 120.970 121.223 0.124 0.000 2.376 145 L HA 0.270 4.609 4.340 -0.000 0.000 0.219 145 L C 2.243 179.298 176.870 0.309 0.000 1.133 145 L CA 0.588 55.556 54.840 0.212 0.000 0.816 145 L CB -0.529 41.667 42.059 0.228 0.000 0.933 145 L HN 0.107 nan 8.230 nan 0.000 0.449 146 F N -0.982 119.039 119.950 0.118 0.000 2.126 146 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 146 F C 2.523 178.439 175.800 0.194 0.000 1.096 146 F CA 1.264 59.328 58.000 0.105 0.000 1.255 146 F CB -1.282 37.653 39.000 -0.108 0.000 0.997 146 F HN -0.085 nan 8.300 nan 0.000 0.479 147 V N -0.659 119.473 119.914 0.363 0.000 2.255 147 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 147 V C 1.727 177.959 176.094 0.229 0.000 1.051 147 V CA 1.549 63.951 62.300 0.170 0.000 1.018 147 V CB -0.913 30.861 31.823 -0.082 0.000 0.641 147 V HN 0.299 nan 8.190 nan 0.000 0.445 151 E N 1.815 122.218 120.200 0.339 0.000 2.204 151 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 151 E C 1.011 177.735 176.600 0.207 0.000 0.989 151 E CA 0.877 57.449 56.400 0.288 0.000 0.824 151 E CB 0.167 30.050 29.700 0.306 0.000 0.756 151 E HN 0.352 nan 8.360 nan 0.000 0.477 152 E N -0.483 119.860 120.200 0.239 0.000 2.502 152 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 152 E C 1.128 177.782 176.600 0.090 0.000 1.062 152 E CA 0.567 57.099 56.400 0.220 0.000 0.867 152 E CB 0.807 30.732 29.700 0.375 0.000 0.888 152 E HN 0.392 nan 8.360 nan 0.000 0.510 153 G N 1.129 109.974 108.800 0.075 0.000 2.159 153 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.227 153 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.227 153 G C -0.038 174.778 174.900 -0.140 0.000 0.986 153 G CA -0.334 44.718 45.100 -0.080 0.000 0.651 153 G HN 0.192 nan 8.290 nan 0.000 0.523 154 F N 1.264 121.228 119.950 0.023 0.000 2.423 154 F HA 0.472 4.999 4.527 -0.000 0.000 0.356 154 F C 1.470 177.265 175.800 -0.009 0.000 1.170 154 F CA 0.219 58.227 58.000 0.013 0.000 1.163 154 F CB 1.301 40.319 39.000 0.031 0.000 1.318 154 F HN 0.211 nan 8.300 nan 0.000 0.569 155 V N -0.865 119.097 119.914 0.081 0.000 3.432 155 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 155 V C 0.228 176.317 176.094 -0.009 0.000 1.464 155 V CA 0.388 62.693 62.300 0.008 0.000 1.046 155 V CB -0.364 31.429 31.823 -0.050 0.000 0.887 155 V HN 0.537 nan 8.190 nan 0.000 0.441 156 S N -1.501 114.213 115.700 0.023 0.000 2.636 156 S HA 0.839 5.308 4.470 -0.000 0.000 0.266 156 S C -0.046 174.592 174.600 0.062 0.000 1.147 156 S CA 0.263 58.476 58.200 0.022 0.000 0.815 156 S CB 1.212 64.411 63.200 -0.002 0.000 1.119 156 S HN 2.179 nan 8.310 nan 0.000 0.470 157 G N 0.484 109.324 108.800 0.066 0.000 2.610 157 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.304 157 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.304 157 G C 0.205 175.199 174.900 0.156 0.000 1.309 157 G CA 0.230 45.392 45.100 0.105 0.000 0.906 157 G HN 1.310 nan 8.290 nan 0.000 0.521 158 H N -0.360 118.741 119.070 0.052 0.000 2.395 158 H HA 0.051 4.607 4.556 -0.000 0.000 0.299 158 H C 2.793 178.146 175.328 0.042 0.000 1.070 158 H CA 1.462 57.534 56.048 0.041 0.000 1.356 158 H CB 0.013 29.795 29.762 0.035 0.000 1.401 158 H HN 0.410 nan 8.280 nan 0.000 0.524 159 I N 0.251 120.838 120.570 0.030 0.000 2.179 159 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 159 I C 2.537 178.630 176.117 -0.040 0.000 1.088 159 I CA 0.939 62.198 61.300 -0.069 0.000 1.357 159 I CB -0.183 37.792 38.000 -0.042 0.000 1.051 159 I HN 0.116 nan 8.210 nan 0.000 0.409 160 V N 0.726 120.664 119.914 0.041 0.000 2.287 160 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 160 V C 2.356 178.475 176.094 0.042 0.000 1.053 160 V CA 2.004 64.329 62.300 0.041 0.000 1.027 160 V CB -0.731 31.113 31.823 0.036 0.000 0.646 160 V HN 0.449 nan 8.190 nan 0.000 0.447 161 E N -0.054 120.173 120.200 0.045 0.000 2.077 161 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 161 E C 2.236 178.852 176.600 0.028 0.000 0.989 161 E CA 1.294 57.730 56.400 0.060 0.000 0.800 161 E CB -0.210 29.552 29.700 0.103 0.000 0.746 161 E HN 0.506 nan 8.360 nan 0.000 0.452 162 L N 0.433 121.619 121.223 -0.061 0.000 2.056 162 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 162 L C 2.458 179.274 176.870 -0.091 0.000 1.078 162 L CA 0.593 55.370 54.840 -0.106 0.000 0.749 162 L CB -0.278 41.641 42.059 -0.233 0.000 0.901 162 L HN 0.049 nan 8.230 nan 0.000 0.433 163 V N 0.117 119.992 119.914 -0.065 0.000 2.343 163 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 163 V C 2.760 178.850 176.094 -0.006 0.000 1.051 163 V CA 1.821 64.069 62.300 -0.087 0.000 1.036 163 V CB -0.944 30.915 31.823 0.060 0.000 0.654 163 V HN 0.480 nan 8.190 nan 0.000 0.451 164 A N -0.172 122.790 122.820 0.237 0.000 1.902 164 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 164 A C 2.289 179.966 177.584 0.154 0.000 1.181 164 A CA 1.998 54.246 52.037 0.352 0.000 0.623 164 A CB -0.452 18.728 19.000 0.300 0.000 0.818 164 A HN 0.556 nan 8.150 nan 0.000 0.443 165 K N -0.659 119.786 120.400 0.075 0.000 2.063 165 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 165 K C 2.077 178.673 176.600 -0.006 0.000 1.048 165 K CA 1.592 57.914 56.287 0.058 0.000 0.928 165 K CB -0.121 32.412 32.500 0.055 0.000 0.713 165 K HN 0.558 nan 8.250 nan 0.000 0.442 166 E N 0.357 120.483 120.200 -0.123 0.000 2.085 166 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 166 E C 1.508 177.996 176.600 -0.185 0.000 0.994 166 E CA 1.577 57.839 56.400 -0.230 0.000 0.801 166 E CB -0.089 29.344 29.700 -0.445 0.000 0.743 166 E HN 0.323 nan 8.360 nan 0.000 0.453 167 Y N -0.504 119.747 120.300 -0.081 0.000 2.397 167 Y HA 0.186 4.736 4.550 -0.000 0.000 0.292 167 Y C 1.839 177.737 175.900 -0.002 0.000 1.115 167 Y CA 0.560 58.587 58.100 -0.122 0.000 1.208 167 Y CB 0.063 38.341 38.460 -0.304 0.000 1.046 167 Y HN 0.041 nan 8.280 nan 0.000 0.552 168 L N -1.661 119.684 121.223 0.202 0.000 2.529 168 L HA 0.021 4.361 4.340 -0.000 0.000 0.223 168 L C 2.063 178.930 176.870 -0.006 0.000 1.113 168 L CA 0.233 55.222 54.840 0.248 0.000 0.861 168 L CB -0.265 41.907 42.059 0.188 0.000 1.012 168 L HN -0.010 nan 8.230 nan 0.000 0.461 169 S N -0.183 115.475 115.700 -0.069 0.000 2.400 169 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 169 S C 1.853 176.379 174.600 -0.124 0.000 1.025 169 S CA 1.263 59.381 58.200 -0.137 0.000 0.993 169 S CB -0.384 62.847 63.200 0.051 0.000 0.808 169 S HN 0.493 nan 8.310 nan 0.000 0.478 170 Y N 1.416 121.569 120.300 -0.245 0.000 2.228 170 Y HA -0.229 4.321 4.550 -0.000 0.000 0.285 170 Y C 1.323 176.942 175.900 -0.467 0.000 1.178 170 Y CA 1.361 59.234 58.100 -0.378 0.000 1.202 170 Y CB -0.472 37.664 38.460 -0.539 0.000 0.974 170 Y HN 0.264 nan 8.280 nan 0.000 0.527 171 F N -1.622 118.160 119.950 -0.280 0.000 2.789 171 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 171 F C 2.085 177.719 175.800 -0.275 0.000 1.132 171 F CA 0.713 58.498 58.000 -0.358 0.000 1.404 171 F CB -0.590 38.297 39.000 -0.188 0.000 1.114 171 F HN 0.142 nan 8.300 nan 0.000 0.584 172 H N -0.047 119.015 119.070 -0.014 0.000 2.387 172 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 172 H C 1.545 176.829 175.328 -0.074 0.000 1.090 172 H CA 1.388 57.426 56.048 -0.018 0.000 1.332 172 H CB 0.022 29.780 29.762 -0.007 0.000 1.386 172 H HN 0.235 nan 8.280 nan 0.000 0.516 173 D N -0.213 120.170 120.400 -0.028 0.000 2.328 173 D HA -0.047 4.593 4.640 -0.000 0.000 0.221 173 D C 1.046 177.243 176.300 -0.172 0.000 1.072 173 D CA 0.186 54.135 54.000 -0.084 0.000 0.850 173 D CB 0.139 40.884 40.800 -0.091 0.000 0.922 173 D HN 0.143 nan 8.370 nan 0.000 0.516 174 K N 0.444 120.690 120.400 -0.256 0.000 2.367 174 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 174 K C 0.182 176.673 176.600 -0.180 0.000 1.027 174 K CA -0.151 55.873 56.287 -0.438 0.000 1.075 174 K CB -0.220 31.743 32.500 -0.895 0.000 0.845 174 K HN 0.049 nan 8.250 nan 0.000 0.529 175 N N 1.918 120.578 118.700 -0.067 0.000 2.725 175 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 175 N C 0.119 175.650 175.510 0.035 0.000 1.031 175 N CA 0.732 53.782 53.050 0.000 0.000 0.720 175 N CB -1.935 36.561 38.487 0.014 0.000 0.930 175 N HN 0.513 nan 8.380 nan 0.000 0.543 176 I N -2.476 118.114 120.570 0.034 0.000 2.696 176 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 176 I C 1.291 177.427 176.117 0.032 0.000 1.129 176 I CA -0.164 61.173 61.300 0.063 0.000 1.410 176 I CB 0.687 38.717 38.000 0.050 0.000 1.399 176 I HN 0.031 nan 8.210 nan 0.000 0.579 177 Q N 4.292 124.115 119.800 0.038 0.000 2.354 177 Q HA 0.371 4.711 4.340 -0.000 0.000 0.203 177 Q C 0.203 176.205 176.000 0.004 0.000 0.933 177 Q CA 0.563 56.379 55.803 0.023 0.000 0.901 177 Q CB 0.508 29.265 28.738 0.032 0.000 1.007 177 Q HN 0.884 nan 8.270 nan 0.000 0.495 178 A N 0.429 123.243 122.820 -0.010 0.000 2.608 178 A HA 0.586 4.906 4.320 -0.000 0.000 0.292 178 A C -2.188 175.348 177.584 -0.080 0.000 1.066 178 A CA -0.685 51.332 52.037 -0.034 0.000 0.676 178 A CB 1.259 20.249 19.000 -0.017 0.000 1.277 178 A HN 0.090 nan 8.150 nan 0.000 0.413 179 L N 1.789 122.946 121.223 -0.110 0.000 2.343 179 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 179 L C -0.965 175.833 176.870 -0.119 0.000 0.996 179 L CA -0.312 54.418 54.840 -0.182 0.000 0.831 179 L CB 0.989 42.900 42.059 -0.248 0.000 1.232 179 L HN 0.592 nan 8.230 nan 0.000 0.413 180 I N 6.061 126.546 120.570 -0.142 0.000 2.452 180 I HA 0.105 4.275 4.170 -0.000 0.000 0.287 180 I C 0.049 176.107 176.117 -0.097 0.000 1.079 180 I CA -0.104 61.107 61.300 -0.149 0.000 1.387 180 I CB 0.610 38.422 38.000 -0.314 0.000 1.404 180 I HN 0.471 nan 8.210 nan 0.000 0.522 181 L N 7.305 128.524 121.223 -0.007 0.000 2.384 181 L HA 0.176 4.516 4.340 -0.000 0.000 0.258 181 L C 1.353 178.238 176.870 0.025 0.000 1.266 181 L CA -0.147 54.759 54.840 0.110 0.000 1.162 181 L CB -0.210 41.934 42.059 0.142 0.000 1.375 181 L HN 0.791 nan 8.230 nan 0.000 0.420 182 G N 0.976 109.751 108.800 -0.042 0.000 3.424 182 G HA2 0.153 4.113 3.960 -0.000 0.000 0.263 182 G HA3 0.153 4.113 3.960 -0.000 0.000 0.263 182 G C -0.085 174.753 174.900 -0.104 0.000 1.310 182 G CA -0.073 44.984 45.100 -0.072 0.000 1.089 182 G HN 0.575 nan 8.290 nan 0.000 0.534 183 C N 0.030 119.118 119.300 -0.354 0.000 2.782 183 C HA 0.524 4.984 4.460 -0.000 0.000 0.328 183 C C 1.980 176.792 174.990 -0.298 0.000 1.145 183 C CA 0.207 58.914 59.018 -0.519 0.000 1.358 183 C CB 0.880 27.841 27.740 -1.297 0.000 1.841 183 C HN 0.481 nan 8.230 nan 0.000 0.477 184 T N 0.975 115.486 114.554 -0.073 0.000 2.778 184 T HA -0.220 4.129 4.350 -0.000 0.000 0.269 184 T C 1.146 175.946 174.700 0.167 0.000 1.050 184 T CA 2.184 64.312 62.100 0.047 0.000 1.137 184 T CB -0.471 68.407 68.868 0.018 0.000 0.860 184 T HN 0.903 nan 8.240 nan 0.000 0.468 185 H N -0.108 118.972 119.070 0.016 0.000 2.502 185 H HA 0.173 4.729 4.556 -0.000 0.000 0.283 185 H C 1.700 177.276 175.328 0.414 0.000 1.015 185 H CA 0.690 56.935 56.048 0.328 0.000 1.298 185 H CB -0.417 29.549 29.762 0.339 0.000 1.411 185 H HN 0.410 nan 8.280 nan 0.000 0.556 186 Y N -0.189 120.268 120.300 0.262 0.000 2.314 186 Y HA 0.017 4.567 4.550 -0.000 0.000 0.293 186 Y C -0.606 175.329 175.900 0.059 0.000 1.129 186 Y CA -0.426 57.749 58.100 0.125 0.000 1.201 186 Y CB -1.644 36.905 38.460 0.148 0.000 0.999 186 Y HN 0.262 nan 8.280 nan 0.000 0.541 187 P HA -0.158 nan 4.420 nan 0.000 0.219 187 P C 1.709 179.041 177.300 0.054 0.000 1.146 187 P CA 1.249 64.421 63.100 0.119 0.000 0.808 187 P CB -0.050 31.715 31.700 0.107 0.000 0.779 188 I N -0.366 120.233 120.570 0.047 0.000 2.248 188 I HA -0.191 3.978 4.170 -0.000 0.000 0.248 188 I C 1.894 177.975 176.117 -0.061 0.000 1.107 188 I CA 1.847 63.108 61.300 -0.064 0.000 1.373 188 I CB -1.000 36.923 38.000 -0.129 0.000 1.055 188 I HN 0.096 nan 8.210 nan 0.000 0.418 189 I N -1.408 119.131 120.570 -0.051 0.000 3.914 189 I HA 0.073 4.243 4.170 -0.000 0.000 0.333 189 I C 1.912 177.987 176.117 -0.071 0.000 1.449 189 I CA -0.201 61.040 61.300 -0.098 0.000 1.135 189 I CB -0.339 37.530 38.000 -0.218 0.000 1.073 189 I HN 0.064 nan 8.210 nan 0.000 0.401 190 K N 1.403 121.786 120.400 -0.028 0.000 2.103 190 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 190 K C 1.303 177.896 176.600 -0.011 0.000 1.048 190 K CA 1.797 58.079 56.287 -0.008 0.000 0.930 190 K CB -0.385 32.120 32.500 0.009 0.000 0.716 190 K HN 0.515 nan 8.250 nan 0.000 0.444 191 E N 1.018 121.207 120.200 -0.018 0.000 2.110 191 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 191 E C 2.099 178.697 176.600 -0.004 0.000 0.988 191 E CA 1.440 57.833 56.400 -0.011 0.000 0.804 191 E CB -0.001 29.689 29.700 -0.015 0.000 0.745 191 E HN 0.376 nan 8.360 nan 0.000 0.458 192 S N 0.873 116.565 115.700 -0.014 0.000 2.368 192 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 192 S C 2.056 176.665 174.600 0.015 0.000 1.029 192 S CA 0.678 58.877 58.200 -0.001 0.000 0.988 192 S CB -0.131 63.058 63.200 -0.019 0.000 0.838 192 S HN 0.193 nan 8.310 nan 0.000 0.462 193 I N 1.898 122.468 120.570 0.000 0.000 2.179 193 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 193 I C 2.720 178.859 176.117 0.038 0.000 1.088 193 I CA 1.179 62.497 61.300 0.031 0.000 1.357 193 I CB -0.522 37.491 38.000 0.021 0.000 1.051 193 I HN 0.268 nan 8.210 nan 0.000 0.409 194 A N 0.589 123.422 122.820 0.022 0.000 1.978 194 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 194 A C 2.287 179.892 177.584 0.034 0.000 1.170 194 A CA 1.612 53.663 52.037 0.023 0.000 0.636 194 A CB -0.459 18.549 19.000 0.012 0.000 0.810 194 A HN 0.350 nan 8.150 nan 0.000 0.448 195 K N -0.700 119.722 120.400 0.038 0.000 2.148 195 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 195 K C 1.540 178.182 176.600 0.071 0.000 1.050 195 K CA 1.191 57.505 56.287 0.046 0.000 0.942 195 K CB -0.143 32.383 32.500 0.044 0.000 0.724 195 K HN 0.425 nan 8.250 nan 0.000 0.446 196 I N 0.041 120.667 120.570 0.095 0.000 2.585 196 I HA -0.012 4.158 4.170 -0.000 0.000 0.254 196 I C 0.538 176.784 176.117 0.215 0.000 1.129 196 I CA 0.511 61.904 61.300 0.154 0.000 1.455 196 I CB -0.402 37.690 38.000 0.153 0.000 1.111 196 I HN 0.029 nan 8.210 nan 0.000 0.433 197 L N 1.468 122.772 121.223 0.134 0.000 2.442 197 L HA 0.357 4.697 4.340 -0.000 0.000 0.261 197 L C -0.613 176.293 176.870 0.060 0.000 1.000 197 L CA -0.334 54.576 54.840 0.117 0.000 0.882 197 L CB 0.877 42.962 42.059 0.043 0.000 1.207 197 L HN -0.088 nan 8.230 nan 0.000 0.443 198 D N 3.692 124.130 120.400 0.065 0.000 2.608 198 D HA 0.345 4.985 4.640 -0.000 0.000 0.224 198 D C -0.419 175.893 176.300 0.020 0.000 1.123 198 D CA 0.241 54.262 54.000 0.035 0.000 1.030 198 D CB 0.050 40.870 40.800 0.033 0.000 1.093 198 D HN 0.278 nan 8.370 nan 0.000 0.497 199 V N -0.647 119.270 119.914 0.004 0.000 3.160 199 V HA 0.524 4.644 4.120 -0.000 0.000 0.310 199 V C -0.115 175.971 176.094 -0.014 0.000 1.181 199 V CA -1.510 60.785 62.300 -0.009 0.000 1.047 199 V CB 1.550 33.357 31.823 -0.027 0.000 1.068 199 V HN 0.104 nan 8.190 nan 0.000 0.441 200 K N 1.694 122.086 120.400 -0.013 0.000 2.472 200 K HA 0.327 4.647 4.320 -0.000 0.000 0.280 200 K C -0.843 175.744 176.600 -0.020 0.000 1.028 200 K CA -0.120 56.160 56.287 -0.011 0.000 1.045 200 K CB 0.000 32.497 32.500 -0.005 0.000 0.902 200 K HN 0.695 nan 8.250 nan 0.000 0.478 201 L N 5.955 127.171 121.223 -0.013 0.000 2.275 201 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 201 L C -0.159 176.710 176.870 -0.001 0.000 1.046 201 L CA -1.000 53.833 54.840 -0.012 0.000 0.805 201 L CB 1.140 43.200 42.059 0.001 0.000 1.193 201 L HN 0.522 nan 8.230 nan 0.000 0.426 202 I N 2.683 123.250 120.570 -0.005 0.000 2.330 202 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 202 I C -0.385 175.745 176.117 0.022 0.000 1.001 202 I CA -0.153 61.151 61.300 0.006 0.000 1.193 202 I CB 1.383 39.382 38.000 -0.002 0.000 1.345 202 I HN 0.535 nan 8.210 nan 0.000 0.461 203 D N 9.474 129.894 120.400 0.033 0.000 2.441 203 D HA 0.381 5.020 4.640 -0.000 0.000 0.231 203 D C -1.735 174.595 176.300 0.051 0.000 1.073 203 D CA -1.832 52.196 54.000 0.048 0.000 0.850 203 D CB 2.174 43.004 40.800 0.048 0.000 1.062 203 D HN 0.249 nan 8.370 nan 0.000 0.524 204 P HA -0.016 nan 4.420 nan 0.000 0.249 204 P C 1.000 178.338 177.300 0.062 0.000 1.229 204 P CA 0.151 63.293 63.100 0.070 0.000 0.788 204 P CB 0.297 32.058 31.700 0.102 0.000 1.072 205 S N 0.718 116.455 115.700 0.061 0.000 2.359 205 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 205 S C 1.940 176.572 174.600 0.054 0.000 1.035 205 S CA 1.015 59.251 58.200 0.060 0.000 1.018 205 S CB -1.540 61.699 63.200 0.064 0.000 0.876 205 S HN 0.073 nan 8.310 nan 0.000 0.448 206 L N 1.712 122.962 121.223 0.044 0.000 2.056 206 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 206 L C 2.737 179.630 176.870 0.038 0.000 1.078 206 L CA 2.049 56.910 54.840 0.035 0.000 0.749 206 L CB -1.174 40.897 42.059 0.021 0.000 0.901 206 L HN 0.384 nan 8.230 nan 0.000 0.433 207 Q N -0.099 119.725 119.800 0.039 0.000 2.096 207 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 207 Q C 2.157 178.188 176.000 0.051 0.000 0.982 207 Q CA 2.340 58.168 55.803 0.042 0.000 0.850 207 Q CB -0.518 28.245 28.738 0.043 0.000 0.901 207 Q HN 0.582 nan 8.270 nan 0.000 0.422 208 A N -0.525 122.327 122.820 0.053 0.000 1.908 208 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 208 A C 2.328 179.953 177.584 0.068 0.000 1.181 208 A CA 1.942 54.012 52.037 0.055 0.000 0.627 208 A CB -0.877 18.154 19.000 0.051 0.000 0.818 208 A HN 0.463 nan 8.150 nan 0.000 0.445 209 S N 0.049 115.792 115.700 0.071 0.000 2.368 209 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 209 S C 1.202 175.869 174.600 0.111 0.000 1.030 209 S CA 1.008 59.261 58.200 0.087 0.000 0.999 209 S CB -0.219 63.025 63.200 0.074 0.000 0.844 209 S HN 0.606 nan 8.310 nan 0.000 0.459 213 Y N 1.265 121.601 120.300 0.060 0.000 2.114 213 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 213 Y C 2.343 178.304 175.900 0.101 0.000 1.165 213 Y CA 2.717 60.858 58.100 0.069 0.000 1.148 213 Y CB -0.396 38.084 38.460 0.034 0.000 0.972 213 Y HN 0.271 nan 8.280 nan 0.000 0.504 214 S N 0.598 116.359 115.700 0.101 0.000 2.368 214 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 214 S C 2.018 176.630 174.600 0.020 0.000 1.030 214 S CA 1.360 59.597 58.200 0.062 0.000 0.999 214 S CB -0.720 62.561 63.200 0.136 0.000 0.844 214 S HN 0.587 nan 8.310 nan 0.000 0.459 215 L N 1.329 122.560 121.223 0.014 0.000 2.017 215 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 215 L C 2.044 178.893 176.870 -0.035 0.000 1.073 215 L CA 1.376 56.218 54.840 0.003 0.000 0.745 215 L CB -0.276 41.791 42.059 0.014 0.000 0.894 215 L HN 0.294 nan 8.230 nan 0.000 0.432 216 L N -1.251 119.932 121.223 -0.066 0.000 2.046 216 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 216 L C 2.491 179.291 176.870 -0.118 0.000 1.077 216 L CA 1.440 56.230 54.840 -0.083 0.000 0.747 216 L CB -0.681 41.336 42.059 -0.071 0.000 0.896 216 L HN 0.311 nan 8.230 nan 0.000 0.432 217 F N 1.116 120.842 119.950 -0.375 0.000 2.075 217 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 217 F C 2.594 178.294 175.800 -0.167 0.000 1.113 217 F CA 1.593 59.389 58.000 -0.340 0.000 1.218 217 F CB -0.093 38.567 39.000 -0.567 0.000 0.984 217 F HN -0.011 nan 8.300 nan 0.000 0.472 218 E N 0.226 120.372 120.200 -0.090 0.000 2.150 218 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 218 E C 1.347 177.837 176.600 -0.183 0.000 0.985 218 E CA 0.834 57.149 56.400 -0.142 0.000 0.814 218 E CB -0.522 29.200 29.700 0.037 0.000 0.752 218 E HN 0.521 nan 8.360 nan 0.000 0.466 219 N N 0.899 119.516 118.700 -0.139 0.000 2.322 219 N HA 0.006 4.745 4.740 -0.000 0.000 0.194 219 N C -0.347 175.084 175.510 -0.130 0.000 1.126 219 N CA 0.067 53.051 53.050 -0.110 0.000 0.845 219 N CB 0.388 38.837 38.487 -0.064 0.000 0.976 219 N HN 0.104 nan 8.380 nan 0.000 0.475 220 K N 0.430 120.711 120.400 -0.198 0.000 3.077 220 K HA -0.160 4.160 4.320 -0.000 0.000 0.264 220 K C -0.379 176.159 176.600 -0.104 0.000 1.008 220 K CA 0.367 56.547 56.287 -0.179 0.000 0.740 220 K CB -1.687 30.720 32.500 -0.155 0.000 1.273 220 K HN 0.260 nan 8.250 nan 0.000 0.477 221 L N 1.404 122.574 121.223 -0.087 0.000 3.047 221 L HA 0.315 4.654 4.340 -0.000 0.000 0.242 221 L C -0.116 176.736 176.870 -0.030 0.000 1.315 221 L CA -0.380 54.430 54.840 -0.049 0.000 1.042 221 L CB 0.192 42.227 42.059 -0.039 0.000 1.420 221 L HN 0.139 nan 8.230 nan 0.000 0.517 222 L N 0.153 121.361 121.223 -0.024 0.000 2.322 222 L HA 0.381 4.721 4.340 -0.000 0.000 0.279 222 L C 0.505 177.382 176.870 0.011 0.000 1.036 222 L CA -0.585 54.260 54.840 0.007 0.000 0.807 222 L CB 1.362 43.439 42.059 0.030 0.000 1.226 222 L HN 0.200 nan 8.230 nan 0.000 0.433 223 N N 1.384 120.097 118.700 0.021 0.000 2.452 223 N HA -0.003 4.736 4.740 -0.000 0.000 0.266 223 N C 0.315 175.834 175.510 0.015 0.000 1.209 223 N CA 0.182 53.239 53.050 0.012 0.000 0.929 223 N CB 1.090 39.582 38.487 0.009 0.000 1.063 223 N HN 0.744 nan 8.380 nan 0.000 0.472 224 T N -1.086 113.471 114.554 0.005 0.000 3.228 224 T HA 0.093 4.442 4.350 -0.000 0.000 0.278 224 T C 0.740 175.441 174.700 0.001 0.000 1.014 224 T CA -0.591 61.513 62.100 0.007 0.000 0.904 224 T CB -0.514 68.356 68.868 0.004 0.000 1.110 224 T HN 0.464 nan 8.240 nan 0.000 0.541 225 T N 0.020 114.571 114.554 -0.004 0.000 2.828 225 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 225 T C 0.705 175.402 174.700 -0.006 0.000 1.019 225 T CA -0.772 61.322 62.100 -0.010 0.000 1.031 225 T CB 1.120 69.976 68.868 -0.020 0.000 1.001 225 T HN -0.037 nan 8.240 nan 0.000 0.531 226 K N 0.691 121.087 120.400 -0.007 0.000 2.358 226 K HA 0.210 4.530 4.320 -0.000 0.000 0.200 226 K C 0.872 177.469 176.600 -0.006 0.000 1.030 226 K CA -0.132 56.154 56.287 -0.002 0.000 1.097 226 K CB 0.250 32.750 32.500 0.001 0.000 0.862 226 K HN 0.787 nan 8.250 nan 0.000 0.534 227 S N 0.872 116.562 115.700 -0.017 0.000 2.652 227 S HA 0.309 4.778 4.470 -0.000 0.000 0.270 227 S C 0.214 174.794 174.600 -0.032 0.000 1.243 227 S CA -0.846 57.340 58.200 -0.023 0.000 0.999 227 S CB 0.690 63.870 63.200 -0.033 0.000 0.973 227 S HN 0.007 nan 8.310 nan 0.000 0.544 228 N N 2.644 121.326 118.700 -0.031 0.000 2.356 228 N HA 0.228 4.968 4.740 -0.000 0.000 0.252 228 N C -2.512 172.934 175.510 -0.108 0.000 1.241 228 N CA -0.869 52.159 53.050 -0.038 0.000 0.861 228 N CB -0.459 38.020 38.487 -0.014 0.000 1.075 228 N HN 0.468 nan 8.380 nan 0.000 0.461 229 P HA 0.092 nan 4.420 nan 0.000 0.271 229 P C -0.521 176.450 177.300 -0.550 0.000 1.218 229 P CA 0.085 62.970 63.100 -0.360 0.000 0.780 229 P CB 0.600 32.038 31.700 -0.438 0.000 0.901 230 E N 2.008 121.890 120.200 -0.530 0.000 2.134 230 E HA 0.240 4.590 4.350 -0.000 0.000 0.278 230 E C -0.856 175.416 176.600 -0.546 0.000 0.959 230 E CA -0.333 55.801 56.400 -0.443 0.000 0.783 230 E CB 0.511 30.047 29.700 -0.274 0.000 1.095 230 E HN 0.349 nan 8.360 nan 0.000 0.399 231 Y N 1.877 122.144 120.300 -0.055 0.000 2.356 231 Y HA 0.387 4.936 4.550 -0.000 0.000 0.334 231 Y C 0.603 176.367 175.900 -0.226 0.000 0.958 231 Y CA -0.593 57.424 58.100 -0.139 0.000 1.196 231 Y CB 1.124 39.581 38.460 -0.004 0.000 1.137 231 Y HN 0.075 nan 8.280 nan 0.000 0.485 232 R N 3.204 123.513 120.500 -0.318 0.000 2.494 232 R HA 0.554 4.894 4.340 -0.000 0.000 0.305 232 R C -1.695 174.252 176.300 -0.588 0.000 0.959 232 R CA -0.814 55.054 56.100 -0.387 0.000 0.864 232 R CB 1.421 31.401 30.300 -0.533 0.000 1.159 232 R HN 0.459 nan 8.270 nan 0.000 0.446 233 F N 3.210 123.095 119.950 -0.109 0.000 2.366 233 F HA 0.328 4.854 4.527 -0.000 0.000 0.366 233 F C -0.600 175.195 175.800 -0.009 0.000 1.096 233 F CA -0.744 57.300 58.000 0.074 0.000 1.060 233 F CB 0.771 39.849 39.000 0.130 0.000 1.282 233 F HN 0.332 nan 8.300 nan 0.000 0.450 234 Y N 2.872 123.230 120.300 0.096 0.000 2.335 234 Y HA 0.609 5.159 4.550 -0.000 0.000 0.339 234 Y C 0.046 175.595 175.900 -0.585 0.000 0.987 234 Y CA -1.526 56.458 58.100 -0.194 0.000 1.140 234 Y CB 1.480 39.815 38.460 -0.209 0.000 1.173 234 Y HN 0.364 nan 8.280 nan 0.000 0.486 235 V N -0.454 119.264 119.914 -0.328 0.000 3.007 235 V HA 0.565 4.685 4.120 -0.000 0.000 0.311 235 V C 0.344 176.170 176.094 -0.447 0.000 1.120 235 V CA -0.663 61.329 62.300 -0.513 0.000 0.980 235 V CB 1.685 33.268 31.823 -0.400 0.000 1.033 235 V HN 0.721 nan 8.190 nan 0.000 0.429 236 T N -2.054 112.242 114.554 -0.430 0.000 3.107 236 T HA 0.270 4.620 4.350 -0.000 0.000 0.249 236 T C 0.144 174.726 174.700 -0.196 0.000 1.096 236 T CA 0.955 62.901 62.100 -0.255 0.000 1.012 236 T CB -0.359 68.404 68.868 -0.175 0.000 0.977 236 T HN 0.900 nan 8.240 nan 0.000 0.527 237 D N -0.316 119.933 120.400 -0.251 0.000 2.655 237 D HA 0.478 5.117 4.640 -0.000 0.000 0.229 237 D C -1.648 174.478 176.300 -0.291 0.000 1.229 237 D CA -0.799 53.079 54.000 -0.202 0.000 0.807 237 D CB 1.658 42.367 40.800 -0.151 0.000 1.514 237 D HN 0.178 nan 8.370 nan 0.000 0.444 238 I N 3.133 123.602 120.570 -0.170 0.000 2.698 238 I HA 0.284 4.453 4.170 -0.000 0.000 0.276 238 I C -2.080 174.028 176.117 -0.014 0.000 1.166 238 I CA -1.392 59.836 61.300 -0.120 0.000 1.101 238 I CB 1.341 39.324 38.000 -0.028 0.000 1.305 238 I HN 0.138 nan 8.210 nan 0.000 0.526 239 P HA 0.159 nan 4.420 nan 0.000 0.276 239 P C 0.769 178.130 177.300 0.102 0.000 1.261 239 P CA -0.603 62.530 63.100 0.055 0.000 0.800 239 P CB 1.796 33.531 31.700 0.059 0.000 1.066 240 L N 1.061 122.329 121.223 0.074 0.000 2.079 240 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 240 L C 2.042 178.957 176.870 0.074 0.000 1.081 240 L CA 1.939 56.818 54.840 0.065 0.000 0.752 240 L CB -0.791 41.294 42.059 0.043 0.000 0.896 240 L HN 0.356 nan 8.230 nan 0.000 0.433 241 K N -1.784 118.671 120.400 0.092 0.000 2.487 241 K HA -0.089 4.231 4.320 -0.000 0.000 0.192 241 K C 1.807 178.469 176.600 0.103 0.000 1.027 241 K CA 0.315 56.650 56.287 0.080 0.000 1.054 241 K CB -0.100 32.448 32.500 0.080 0.000 0.824 241 K HN 0.234 nan 8.250 nan 0.000 0.510 242 F N 2.307 122.258 119.950 0.001 0.000 2.102 242 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 242 F C 2.368 178.146 175.800 -0.036 0.000 1.105 242 F CA 1.382 59.378 58.000 -0.007 0.000 1.239 242 F CB -0.053 38.942 39.000 -0.009 0.000 0.991 242 F HN -0.117 nan 8.300 nan 0.000 0.474 243 R N 0.929 121.302 120.500 -0.213 0.000 2.094 243 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 243 R C 2.529 178.640 176.300 -0.316 0.000 1.137 243 R CA 2.214 58.121 56.100 -0.323 0.000 0.943 243 R CB -1.198 29.020 30.300 -0.137 0.000 0.850 243 R HN 0.524 nan 8.270 nan 0.000 0.433 244 S N -0.611 114.978 115.700 -0.186 0.000 2.368 244 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 244 S C 2.241 176.747 174.600 -0.157 0.000 1.029 244 S CA 1.375 59.483 58.200 -0.153 0.000 0.988 244 S CB -0.612 62.531 63.200 -0.094 0.000 0.838 244 S HN 0.123 nan 8.310 nan 0.000 0.462 245 V N 2.273 122.112 119.914 -0.125 0.000 2.379 245 V HA 0.055 4.175 4.120 -0.000 0.000 0.245 245 V C 2.937 178.998 176.094 -0.055 0.000 1.044 245 V CA 1.616 63.889 62.300 -0.045 0.000 1.036 245 V CB -1.648 30.215 31.823 0.067 0.000 0.664 245 V HN 0.641 nan 8.190 nan 0.000 0.453 246 G N -0.298 108.322 108.800 -0.300 0.000 2.418 246 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 246 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 246 G C 0.794 175.535 174.900 -0.265 0.000 1.158 246 G CA 0.288 45.160 45.100 -0.381 0.000 0.771 246 G HN 0.545 nan 8.290 nan 0.000 0.545 250 L N 0.613 121.823 121.223 -0.022 0.000 2.109 250 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 250 L C 1.475 178.285 176.870 -0.099 0.000 1.086 250 L CA 2.178 56.965 54.840 -0.088 0.000 0.760 250 L CB -0.314 41.627 42.059 -0.197 0.000 0.910 250 L HN 0.352 nan 8.230 nan 0.000 0.437 251 Q N -0.680 119.046 119.800 -0.123 0.000 2.311 251 Q HA -0.170 4.170 4.340 -0.000 0.000 0.178 251 Q C 0.533 176.462 176.000 -0.118 0.000 0.596 251 Q CA 1.446 57.178 55.803 -0.119 0.000 1.377 251 Q CB -2.479 26.202 28.738 -0.095 0.000 1.372 251 Q HN 0.698 nan 8.270 nan 0.000 0.896 252 T N -3.422 111.051 114.554 -0.135 0.000 2.858 252 T HA 0.666 5.015 4.350 -0.000 0.000 0.285 252 T C 0.198 174.790 174.700 -0.180 0.000 1.052 252 T CA -0.539 61.481 62.100 -0.133 0.000 1.009 252 T CB 2.845 71.645 68.868 -0.113 0.000 1.241 252 T HN 0.212 nan 8.240 nan 0.000 0.542 256 H N 1.033 120.226 119.070 0.205 0.000 2.661 256 H HA 0.609 5.165 4.556 -0.000 0.000 0.290 256 H C -1.315 174.145 175.328 0.220 0.000 1.082 256 H CA -0.482 55.666 56.048 0.167 0.000 1.234 256 H CB 1.312 31.143 29.762 0.115 0.000 1.387 256 H HN 0.134 nan 8.280 nan 0.000 0.476 257 L N 2.582 123.937 121.223 0.220 0.000 2.362 257 L HA 0.480 4.819 4.340 -0.000 0.000 0.275 257 L C -0.710 176.266 176.870 0.176 0.000 0.998 257 L CA -0.513 54.453 54.840 0.210 0.000 0.820 257 L CB 1.714 43.860 42.059 0.145 0.000 1.270 257 L HN 0.710 nan 8.230 nan 0.000 0.415 258 E N 4.122 124.442 120.200 0.200 0.000 2.290 258 E HA 0.364 4.714 4.350 -0.000 0.000 0.274 258 E C -1.449 175.255 176.600 0.173 0.000 0.889 258 E CA -0.880 55.653 56.400 0.222 0.000 0.760 258 E CB 2.067 31.976 29.700 0.348 0.000 1.206 258 E HN 0.654 nan 8.360 nan 0.000 0.419 259 I N 5.580 126.202 120.570 0.086 0.000 2.452 259 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 259 I C -0.649 175.472 176.117 0.007 0.000 1.079 259 I CA 0.070 61.374 61.300 0.007 0.000 1.387 259 I CB 0.645 38.640 38.000 -0.008 0.000 1.404 259 I HN 0.377 nan 8.210 nan 0.000 0.522 260 V N 3.724 123.594 119.914 -0.072 0.000 3.126 260 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 260 V C -0.465 175.586 176.094 -0.072 0.000 1.138 260 V CA -0.610 61.644 62.300 -0.077 0.000 1.034 260 V CB 1.615 33.315 31.823 -0.205 0.000 1.075 260 V HN 0.744 nan 8.190 nan 0.000 0.442 261 S N 0.187 115.892 115.700 0.009 0.000 2.526 261 S HA 0.666 5.136 4.470 -0.000 0.000 0.293 261 S C -0.020 174.654 174.600 0.124 0.000 1.092 261 S CA -0.778 57.448 58.200 0.043 0.000 0.980 261 S CB 1.531 64.769 63.200 0.064 0.000 1.048 261 S HN 0.793 nan 8.310 nan 0.000 0.483 262 L N 3.151 124.434 121.223 0.100 0.000 2.653 262 L HA 0.228 4.568 4.340 -0.000 0.000 0.231 262 L C 0.949 177.950 176.870 0.218 0.000 1.153 262 L CA -0.053 54.895 54.840 0.179 0.000 0.933 262 L CB -0.133 41.949 42.059 0.039 0.000 1.175 262 L HN 0.598 nan 8.230 nan 0.000 0.473 263 D N 0.164 120.653 120.400 0.147 0.000 2.158 263 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 263 D C 1.855 178.195 176.300 0.068 0.000 0.995 263 D CA 1.356 55.410 54.000 0.088 0.000 0.846 263 D CB 0.134 40.967 40.800 0.055 0.000 0.941 263 D HN 0.149 nan 8.370 nan 0.000 0.456 264 S N -0.792 114.942 115.700 0.058 0.000 2.605 264 S HA 0.093 4.563 4.470 -0.000 0.000 0.217 264 S C 0.093 174.511 174.600 -0.303 0.000 0.958 264 S CA -0.216 57.900 58.200 -0.140 0.000 0.919 264 S CB 0.156 63.203 63.200 -0.254 0.000 0.780 264 S HN 0.198 nan 8.310 nan 0.000 0.507 265 Y N 0.000 120.315 120.300 0.025 0.000 2.660 265 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 265 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 265 Y CB 0.000 38.478 38.460 0.031 0.000 1.050 265 Y HN 0.000 nan 8.280 nan 0.000 0.758