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 1kho_1_B DATA FIRST_RESID 1 DATA SEQUENCE WDGKADGTGT HAMIATQGVT ILENDLSSNE PEVIRNNLEI LKQNMHDLQL DATA SEQUENCE GSTYPDYDKN AYDLYQDHFW DPDTDNNFTK DSKWYLSYSI PDTAESQIRK DATA SEQUENCE FSALARYEWK RGNYKQATFY LGEAMHYFGD ADTPYHAANV TAVDSPGHVK DATA SEQUENCE FETFAEDRKD QYKINTTGSK TNDAFYSNIL TNEDFNSWSK EFARSFAKTA DATA SEQUENCE KDLYYSHANM SCSWDEWDYA AKVALANSQK GTSGYIYRFL HDVSDGKDSS DATA SEQUENCE ANKNVNELVA YITTGGEKYA GTDDYMYFGI KTKDGQTQEW TMDNPGNDFM DATA SEQUENCE TGSQDTYTFK LKDKNLKIDD IQNMWIRKSK YTEFGDDYKP ANIKVIANGN DATA SEQUENCE VVLNKDINEW ISGNSTYNIK 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 1 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.401 176.519 -0.197 0.000 1.175 1 W CA 0.000 57.077 57.345 -0.446 0.000 1.226 1 W CB 0.000 28.934 29.460 -0.876 0.000 1.126 2 D N 0.677 121.175 120.400 0.164 0.000 2.357 2 D HA 0.576 5.217 4.640 0.002 0.000 0.242 2 D C 0.350 176.787 176.300 0.228 0.000 1.153 2 D CA 0.710 54.804 54.000 0.157 0.000 0.918 2 D CB 1.316 42.179 40.800 0.105 0.000 1.181 2 D HN 0.593 nan 8.370 nan 0.000 0.435 3 G N 0.026 108.981 108.800 0.259 0.000 2.601 3 G HA2 0.514 4.475 3.960 0.002 0.000 0.291 3 G HA3 0.514 4.475 3.960 0.002 0.000 0.291 3 G C -1.331 173.756 174.900 0.312 0.000 1.456 3 G CA -0.743 44.529 45.100 0.288 0.000 0.804 3 G HN 0.261 nan 8.290 nan 0.000 0.499 4 K N 0.042 120.568 120.400 0.210 0.000 2.375 4 K HA 0.600 4.922 4.320 0.002 0.000 0.249 4 K C 1.017 177.546 176.600 -0.118 0.000 0.942 4 K CA -0.349 55.982 56.287 0.073 0.000 0.806 4 K CB 2.521 35.037 32.500 0.026 0.000 1.227 4 K HN 0.518 nan 8.250 nan 0.000 0.430 5 A N 1.683 124.155 122.820 -0.580 0.000 1.986 5 A HA -0.209 4.113 4.320 0.002 0.000 0.220 5 A C 1.258 178.756 177.584 -0.143 0.000 1.171 5 A CA 2.266 54.006 52.037 -0.495 0.000 0.640 5 A CB -0.608 17.976 19.000 -0.695 0.000 0.811 5 A HN 0.877 nan 8.150 nan 0.000 0.451 6 D N -1.699 118.643 120.400 -0.097 0.000 2.352 6 D HA 0.269 4.910 4.640 0.002 0.000 0.232 6 D C 1.051 177.368 176.300 0.028 0.000 1.055 6 D CA 0.756 54.751 54.000 -0.008 0.000 0.891 6 D CB -0.934 39.869 40.800 0.005 0.000 0.897 6 D HN 0.882 nan 8.370 nan 0.000 0.529 7 G N -0.133 108.672 108.800 0.008 0.000 2.149 7 G HA2 -0.216 3.746 3.960 0.002 0.000 0.235 7 G HA3 -0.216 3.746 3.960 0.002 0.000 0.235 7 G C 0.299 175.220 174.900 0.035 0.000 1.018 7 G CA 0.530 45.639 45.100 0.014 0.000 0.728 7 G HN 0.858 nan 8.290 nan 0.000 0.508 8 T N -2.831 111.745 114.554 0.038 0.000 2.910 8 T HA 1.031 5.382 4.350 0.002 0.000 0.287 8 T C 0.708 175.436 174.700 0.047 0.000 1.050 8 T CA 0.339 62.460 62.100 0.035 0.000 1.011 8 T CB 2.572 71.456 68.868 0.026 0.000 1.195 8 T HN 2.348 nan 8.240 nan 0.000 0.540 9 G N 0.039 108.854 108.800 0.026 0.000 2.498 9 G HA2 -0.028 3.933 3.960 0.002 0.000 0.651 9 G HA3 -0.028 3.933 3.960 0.002 0.000 0.651 9 G C 0.528 175.417 174.900 -0.019 0.000 1.284 9 G CA 0.106 45.219 45.100 0.021 0.000 0.950 9 G HN 1.034 nan 8.290 nan 0.000 0.511 10 T N 0.268 114.781 114.554 -0.069 0.000 2.624 10 T HA -0.215 4.136 4.350 0.002 0.000 0.268 10 T C 1.914 176.472 174.700 -0.236 0.000 1.041 10 T CA 2.284 64.252 62.100 -0.221 0.000 1.159 10 T CB -0.427 68.240 68.868 -0.335 0.000 0.863 10 T HN 0.568 nan 8.240 nan 0.000 0.434 11 H N 0.654 119.670 119.070 -0.090 0.000 2.387 11 H HA 0.045 4.603 4.556 0.002 0.000 0.299 11 H C 2.587 177.875 175.328 -0.067 0.000 1.099 11 H CA 1.465 57.465 56.048 -0.080 0.000 1.315 11 H CB -0.474 29.282 29.762 -0.011 0.000 1.380 11 H HN 0.427 nan 8.280 nan 0.000 0.513 12 A N 1.344 124.210 122.820 0.077 0.000 1.898 12 A HA -0.137 4.185 4.320 0.002 0.000 0.216 12 A C 2.540 180.120 177.584 -0.008 0.000 1.181 12 A CA 1.364 53.419 52.037 0.030 0.000 0.620 12 A CB -0.499 18.519 19.000 0.029 0.000 0.819 12 A HN 0.261 nan 8.150 nan 0.000 0.442 13 M N 0.233 119.806 119.600 -0.045 0.000 2.065 13 M HA -0.142 4.339 4.480 0.002 0.000 0.259 13 M C 2.015 178.270 176.300 -0.075 0.000 1.069 13 M CA 1.958 57.215 55.300 -0.071 0.000 1.110 13 M CB -0.851 31.679 32.600 -0.117 0.000 1.328 13 M HN 0.420 nan 8.290 nan 0.000 0.405 14 I N 0.734 121.235 120.570 -0.115 0.000 2.163 14 I HA -0.283 3.888 4.170 0.002 0.000 0.243 14 I C 2.663 178.776 176.117 -0.007 0.000 1.085 14 I CA 1.471 62.716 61.300 -0.092 0.000 1.347 14 I CB -0.779 37.133 38.000 -0.146 0.000 1.044 14 I HN 0.371 nan 8.210 nan 0.000 0.408 15 A N 0.212 123.039 122.820 0.011 0.000 1.898 15 A HA -0.184 4.137 4.320 0.002 0.000 0.216 15 A C 2.401 180.001 177.584 0.027 0.000 1.181 15 A CA 2.392 54.446 52.037 0.028 0.000 0.620 15 A CB -1.086 17.921 19.000 0.012 0.000 0.819 15 A HN 0.391 nan 8.150 nan 0.000 0.442 16 T N -0.041 114.522 114.554 0.015 0.000 2.708 16 T HA -0.140 4.211 4.350 0.002 0.000 0.266 16 T C 2.059 176.773 174.700 0.023 0.000 1.037 16 T CA 1.495 63.607 62.100 0.020 0.000 1.146 16 T CB -0.261 68.614 68.868 0.012 0.000 0.865 16 T HN 0.407 nan 8.240 nan 0.000 0.435 17 Q N 0.574 120.380 119.800 0.011 0.000 2.226 17 Q HA -0.005 4.337 4.340 0.002 0.000 0.204 17 Q C 2.653 178.680 176.000 0.045 0.000 0.975 17 Q CA 1.406 57.219 55.803 0.016 0.000 0.866 17 Q CB -0.985 27.748 28.738 -0.007 0.000 0.915 17 Q HN 0.632 nan 8.270 nan 0.000 0.440 18 G N 0.170 109.005 108.800 0.059 0.000 2.422 18 G HA2 -0.173 3.788 3.960 0.002 0.000 0.218 18 G HA3 -0.173 3.788 3.960 0.002 0.000 0.218 18 G C 1.585 176.550 174.900 0.108 0.000 1.146 18 G CA 0.993 46.153 45.100 0.099 0.000 0.769 18 G HN 0.294 nan 8.290 nan 0.000 0.547 19 V N 0.688 120.652 119.914 0.083 0.000 2.379 19 V HA -0.125 3.996 4.120 0.002 0.000 0.245 19 V C 3.082 179.220 176.094 0.072 0.000 1.044 19 V CA 2.173 64.522 62.300 0.082 0.000 1.036 19 V CB -0.906 30.958 31.823 0.068 0.000 0.664 19 V HN 0.345 nan 8.190 nan 0.000 0.453 20 T N 0.612 115.200 114.554 0.058 0.000 2.684 20 T HA -0.163 4.188 4.350 0.002 0.000 0.267 20 T C 1.857 176.590 174.700 0.055 0.000 1.036 20 T CA 1.947 64.075 62.100 0.046 0.000 1.148 20 T CB -0.309 68.578 68.868 0.033 0.000 0.863 20 T HN 0.318 nan 8.240 nan 0.000 0.436 21 I N 0.923 121.536 120.570 0.072 0.000 2.127 21 I HA -0.144 4.027 4.170 0.002 0.000 0.241 21 I C 2.422 178.606 176.117 0.112 0.000 1.075 21 I CA 1.012 62.369 61.300 0.094 0.000 1.334 21 I CB -0.347 37.724 38.000 0.119 0.000 1.040 21 I HN 0.207 nan 8.210 nan 0.000 0.405 22 L N 0.831 122.131 121.223 0.129 0.000 2.201 22 L HA -0.210 4.132 4.340 0.002 0.000 0.212 22 L C 2.297 179.188 176.870 0.036 0.000 1.105 22 L CA 1.890 56.791 54.840 0.102 0.000 0.775 22 L CB -0.720 41.431 42.059 0.154 0.000 0.913 22 L HN 0.386 nan 8.230 nan 0.000 0.440 23 E N 0.035 120.264 120.200 0.048 0.000 2.047 23 E HA -0.217 4.134 4.350 0.002 0.000 0.191 23 E C 1.800 178.408 176.600 0.012 0.000 0.987 23 E CA 1.552 57.970 56.400 0.029 0.000 0.799 23 E CB 0.045 29.766 29.700 0.035 0.000 0.752 23 E HN 0.619 nan 8.360 nan 0.000 0.449 24 N N 0.177 118.890 118.700 0.020 0.000 2.188 24 N HA -0.124 4.617 4.740 0.002 0.000 0.184 24 N C 1.016 176.526 175.510 0.000 0.000 1.018 24 N CA 1.129 54.188 53.050 0.015 0.000 0.858 24 N CB 0.071 38.573 38.487 0.026 0.000 0.989 24 N HN 0.119 nan 8.380 nan 0.000 0.426 25 D N 0.399 120.793 120.400 -0.010 0.000 2.347 25 D HA 0.005 4.647 4.640 0.002 0.000 0.213 25 D C 0.036 176.225 176.300 -0.184 0.000 0.985 25 D CA 0.138 54.100 54.000 -0.064 0.000 0.879 25 D CB -0.107 40.680 40.800 -0.022 0.000 0.919 25 D HN 0.085 nan 8.370 nan 0.000 0.526 26 L N 1.560 122.697 121.223 -0.142 0.000 2.562 26 L HA 0.014 4.356 4.340 0.002 0.000 0.271 26 L C 0.270 177.094 176.870 -0.077 0.000 1.167 26 L CA 0.153 54.917 54.840 -0.125 0.000 0.917 26 L CB 0.061 42.096 42.059 -0.039 0.000 1.187 26 L HN -0.236 nan 8.230 nan 0.000 0.482 27 S N 2.099 117.750 115.700 -0.082 0.000 2.572 27 S HA 0.030 4.501 4.470 0.002 0.000 0.279 27 S C 1.450 176.044 174.600 -0.010 0.000 1.341 27 S CA 0.129 58.306 58.200 -0.038 0.000 1.043 27 S CB 0.955 64.137 63.200 -0.031 0.000 0.887 27 S HN 0.854 nan 8.310 nan 0.000 0.516 28 S N 2.247 117.945 115.700 -0.005 0.000 2.400 28 S HA -0.178 4.293 4.470 0.002 0.000 0.232 28 S C 1.217 175.820 174.600 0.006 0.000 1.025 28 S CA 1.236 59.437 58.200 0.001 0.000 0.993 28 S CB -0.505 62.696 63.200 0.002 0.000 0.808 28 S HN 0.855 nan 8.310 nan 0.000 0.478 29 N N 0.950 119.656 118.700 0.010 0.000 2.370 29 N HA 0.106 4.848 4.740 0.002 0.000 0.198 29 N C -0.118 175.408 175.510 0.026 0.000 1.156 29 N CA -0.011 53.048 53.050 0.015 0.000 0.839 29 N CB -0.178 38.318 38.487 0.015 0.000 0.989 29 N HN 0.414 nan 8.380 nan 0.000 0.468 30 E N 2.249 122.468 120.200 0.032 0.000 2.344 30 E HA 0.276 4.627 4.350 0.002 0.000 0.270 30 E C -2.260 174.353 176.600 0.022 0.000 1.021 30 E CA -1.840 54.592 56.400 0.054 0.000 0.887 30 E CB 0.626 30.369 29.700 0.072 0.000 0.997 30 E HN 0.133 nan 8.360 nan 0.000 0.429 31 P HA -0.061 nan 4.420 nan 0.000 0.266 31 P C 0.137 177.415 177.300 -0.037 0.000 1.193 31 P CA 0.199 63.286 63.100 -0.022 0.000 0.770 31 P CB 0.598 32.271 31.700 -0.045 0.000 0.836 32 E N 1.746 121.928 120.200 -0.029 0.000 2.118 32 E HA -0.198 4.154 4.350 0.002 0.000 0.195 32 E C 1.643 178.219 176.600 -0.040 0.000 0.992 32 E CA 0.981 57.364 56.400 -0.027 0.000 0.804 32 E CB -0.160 29.528 29.700 -0.019 0.000 0.741 32 E HN 0.202 nan 8.360 nan 0.000 0.458 33 V N 0.557 120.437 119.914 -0.057 0.000 2.324 33 V HA -0.274 3.847 4.120 0.002 0.000 0.250 33 V C 2.071 178.109 176.094 -0.094 0.000 1.060 33 V CA 1.876 64.135 62.300 -0.068 0.000 1.042 33 V CB -0.277 31.496 31.823 -0.083 0.000 0.650 33 V HN 0.291 nan 8.190 nan 0.000 0.450 34 I N 0.061 120.545 120.570 -0.143 0.000 2.226 34 I HA -0.191 3.980 4.170 0.002 0.000 0.245 34 I C 2.641 178.718 176.117 -0.067 0.000 1.100 34 I CA 1.779 62.978 61.300 -0.168 0.000 1.374 34 I CB -0.572 37.301 38.000 -0.212 0.000 1.057 34 I HN 0.243 nan 8.210 nan 0.000 0.413 35 R N -0.031 120.447 120.500 -0.036 0.000 2.115 35 R HA -0.081 4.261 4.340 0.002 0.000 0.226 35 R C 2.012 178.313 176.300 0.001 0.000 1.100 35 R CA 1.033 57.129 56.100 -0.007 0.000 0.980 35 R CB -0.427 29.870 30.300 -0.004 0.000 0.875 35 R HN 0.371 nan 8.270 nan 0.000 0.445 36 N N 0.881 119.577 118.700 -0.006 0.000 2.084 36 N HA -0.128 4.614 4.740 0.002 0.000 0.190 36 N C 1.348 176.877 175.510 0.032 0.000 1.030 36 N CA 1.190 54.241 53.050 0.002 0.000 0.849 36 N CB -0.442 38.041 38.487 -0.006 0.000 1.012 36 N HN 0.186 nan 8.380 nan 0.000 0.423 37 N N 0.806 119.543 118.700 0.062 0.000 2.223 37 N HA -0.102 4.640 4.740 0.002 0.000 0.185 37 N C 1.736 177.349 175.510 0.170 0.000 1.016 37 N CA 0.307 53.468 53.050 0.185 0.000 0.863 37 N CB -0.326 38.244 38.487 0.139 0.000 0.983 37 N HN 0.199 nan 8.380 nan 0.000 0.429 38 L N 1.616 122.886 121.223 0.077 0.000 2.093 38 L HA -0.074 4.268 4.340 0.002 0.000 0.208 38 L C 2.099 179.023 176.870 0.089 0.000 1.085 38 L CA 1.699 56.588 54.840 0.083 0.000 0.755 38 L CB -0.506 41.586 42.059 0.055 0.000 0.904 38 L HN -0.075 nan 8.230 nan 0.000 0.435 39 E N 0.049 120.285 120.200 0.060 0.000 2.077 39 E HA -0.185 4.166 4.350 0.002 0.000 0.193 39 E C 2.104 178.726 176.600 0.035 0.000 0.989 39 E CA 1.790 58.212 56.400 0.036 0.000 0.800 39 E CB -0.327 29.378 29.700 0.009 0.000 0.746 39 E HN 0.622 nan 8.360 nan 0.000 0.452 40 I N -0.025 120.565 120.570 0.034 0.000 2.226 40 I HA -0.241 3.930 4.170 0.002 0.000 0.245 40 I C 2.259 178.442 176.117 0.111 0.000 1.100 40 I CA 0.621 61.898 61.300 -0.039 0.000 1.374 40 I CB -0.292 37.550 38.000 -0.263 0.000 1.057 40 I HN 0.197 nan 8.210 nan 0.000 0.413 41 L N 1.193 122.588 121.223 0.287 0.000 2.042 41 L HA -0.228 4.113 4.340 0.002 0.000 0.210 41 L C 2.364 179.328 176.870 0.156 0.000 1.076 41 L CA 1.948 56.964 54.840 0.293 0.000 0.749 41 L CB -0.625 41.586 42.059 0.253 0.000 0.893 41 L HN 0.070 nan 8.230 nan 0.000 0.432 42 K N -0.959 119.506 120.400 0.109 0.000 2.147 42 K HA -0.197 4.124 4.320 0.002 0.000 0.205 42 K C 2.080 178.719 176.600 0.064 0.000 1.049 42 K CA 1.700 58.032 56.287 0.075 0.000 0.936 42 K CB -0.155 32.378 32.500 0.055 0.000 0.722 42 K HN 0.510 nan 8.250 nan 0.000 0.446 43 Q N 0.164 119.997 119.800 0.055 0.000 2.297 43 Q HA -0.021 4.320 4.340 0.002 0.000 0.204 43 Q C 0.768 176.807 176.000 0.065 0.000 0.962 43 Q CA 0.725 56.552 55.803 0.040 0.000 0.879 43 Q CB 0.217 28.960 28.738 0.008 0.000 0.947 43 Q HN 0.255 nan 8.270 nan 0.000 0.462 44 N N -0.071 118.685 118.700 0.093 0.000 2.279 44 N HA 0.038 4.779 4.740 0.002 0.000 0.226 44 N C 0.799 176.380 175.510 0.118 0.000 1.126 44 N CA 0.002 53.121 53.050 0.116 0.000 0.846 44 N CB 0.421 38.994 38.487 0.143 0.000 1.050 44 N HN 0.194 nan 8.380 nan 0.000 0.502 45 M N 0.494 120.158 119.600 0.106 0.000 2.192 45 M HA -0.218 4.263 4.480 0.002 0.000 0.259 45 M C 1.900 178.270 176.300 0.117 0.000 1.071 45 M CA 1.746 57.102 55.300 0.095 0.000 1.082 45 M CB -0.525 32.124 32.600 0.082 0.000 1.373 45 M HN 0.229 nan 8.290 nan 0.000 0.408 46 H N -0.666 118.427 119.070 0.039 0.000 2.357 46 H HA -0.051 4.507 4.556 0.002 0.000 0.301 46 H C 1.367 176.729 175.328 0.058 0.000 1.082 46 H CA 2.410 58.481 56.048 0.038 0.000 1.342 46 H CB -0.365 29.416 29.762 0.033 0.000 1.389 46 H HN 0.509 nan 8.280 nan 0.000 0.511 47 D N -0.705 119.698 120.400 0.006 0.000 2.183 47 D HA -0.082 4.559 4.640 0.002 0.000 0.203 47 D C 2.069 178.340 176.300 -0.049 0.000 0.969 47 D CA 0.792 54.803 54.000 0.017 0.000 0.842 47 D CB 0.010 40.886 40.800 0.127 0.000 0.957 47 D HN 0.268 nan 8.370 nan 0.000 0.484 48 L N 0.592 121.793 121.223 -0.036 0.000 2.056 48 L HA -0.180 4.162 4.340 0.002 0.000 0.207 48 L C 1.947 178.742 176.870 -0.126 0.000 1.078 48 L CA 1.676 56.467 54.840 -0.082 0.000 0.749 48 L CB -0.242 41.807 42.059 -0.016 0.000 0.901 48 L HN 0.004 nan 8.230 nan 0.000 0.433 49 Q N -0.741 119.010 119.800 -0.082 0.000 2.050 49 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 49 Q C 2.295 178.220 176.000 -0.126 0.000 0.980 49 Q CA 1.976 57.737 55.803 -0.070 0.000 0.840 49 Q CB -0.341 28.393 28.738 -0.006 0.000 0.898 49 Q HN 0.498 nan 8.270 nan 0.000 0.424 50 L N -0.020 121.090 121.223 -0.187 0.000 2.013 50 L HA -0.194 4.147 4.340 0.002 0.000 0.212 50 L C 2.426 179.118 176.870 -0.296 0.000 1.073 50 L CA 1.348 56.105 54.840 -0.138 0.000 0.753 50 L CB -0.897 41.140 42.059 -0.036 0.000 0.890 50 L HN 0.392 nan 8.230 nan 0.000 0.432 51 G N -0.775 107.564 108.800 -0.768 0.000 2.432 51 G HA2 -0.276 3.686 3.960 0.002 0.000 0.219 51 G HA3 -0.276 3.686 3.960 0.002 0.000 0.219 51 G C 1.755 176.331 174.900 -0.540 0.000 1.135 51 G CA 0.950 45.307 45.100 -1.238 0.000 0.767 51 G HN 0.510 nan 8.290 nan 0.000 0.550 52 S N 0.356 115.876 115.700 -0.301 0.000 2.474 52 S HA -0.081 4.390 4.470 0.002 0.000 0.235 52 S C 2.098 176.661 174.600 -0.063 0.000 0.997 52 S CA 1.920 60.037 58.200 -0.138 0.000 0.949 52 S CB -0.377 62.797 63.200 -0.042 0.000 0.766 52 S HN 0.506 nan 8.310 nan 0.000 0.517 53 T N -3.541 110.979 114.554 -0.056 0.000 2.971 53 T HA 0.198 4.550 4.350 0.002 0.000 0.252 53 T C 1.400 176.122 174.700 0.035 0.000 1.022 53 T CA 0.021 62.147 62.100 0.043 0.000 0.980 53 T CB -0.740 68.207 68.868 0.133 0.000 1.044 53 T HN 0.273 nan 8.240 nan 0.000 0.501 54 Y N 3.700 123.925 120.300 -0.125 0.000 2.151 54 Y HA 0.026 4.577 4.550 0.002 0.000 0.284 54 Y C -1.066 174.810 175.900 -0.040 0.000 1.166 54 Y CA 1.209 59.315 58.100 0.011 0.000 1.163 54 Y CB -1.264 37.253 38.460 0.096 0.000 0.974 54 Y HN 0.226 nan 8.280 nan 0.000 0.511 55 P HA -0.148 nan 4.420 nan 0.000 0.218 55 P C 0.921 178.071 177.300 -0.250 0.000 1.146 55 P CA 2.182 65.005 63.100 -0.462 0.000 0.813 55 P CB -0.029 31.079 31.700 -0.987 0.000 0.778 56 D N -2.972 117.202 120.400 -0.376 0.000 2.363 56 D HA -0.046 4.596 4.640 0.002 0.000 0.220 56 D C 0.780 176.693 176.300 -0.645 0.000 0.994 56 D CA 0.941 54.702 54.000 -0.397 0.000 0.890 56 D CB -0.197 40.307 40.800 -0.493 0.000 0.906 56 D HN 0.351 nan 8.370 nan 0.000 0.530 57 Y N -0.501 119.702 120.300 -0.161 0.000 2.527 57 Y HA 0.133 4.684 4.550 0.002 0.000 0.247 57 Y C 0.466 176.198 175.900 -0.279 0.000 1.138 57 Y CA -0.770 57.241 58.100 -0.148 0.000 1.228 57 Y CB 0.717 39.120 38.460 -0.094 0.000 1.252 57 Y HN -0.249 nan 8.280 nan 0.000 0.531 58 D N 2.070 122.235 120.400 -0.391 0.000 2.344 58 D HA 0.073 4.715 4.640 0.002 0.000 0.253 58 D C -0.691 175.582 176.300 -0.045 0.000 1.255 58 D CA -0.027 53.771 54.000 -0.337 0.000 0.894 58 D CB 0.533 41.135 40.800 -0.329 0.000 1.067 58 D HN -0.085 nan 8.370 nan 0.000 0.492 59 K N 3.500 123.907 120.400 0.012 0.000 2.310 59 K HA 0.273 4.595 4.320 0.002 0.000 0.290 59 K C 0.444 177.064 176.600 0.034 0.000 1.077 59 K CA -0.231 56.066 56.287 0.016 0.000 0.922 59 K CB 0.268 32.782 32.500 0.025 0.000 1.057 59 K HN 0.581 nan 8.250 nan 0.000 0.479 60 N N -0.314 118.399 118.700 0.023 0.000 3.621 60 N HA 0.353 5.094 4.740 0.002 0.000 0.345 60 N C 0.044 175.520 175.510 -0.058 0.000 1.646 60 N CA -0.917 52.137 53.050 0.008 0.000 0.731 60 N CB 0.430 38.951 38.487 0.057 0.000 2.435 60 N HN 0.167 nan 8.380 nan 0.000 0.613 61 A N -0.902 121.834 122.820 -0.140 0.000 2.239 61 A HA 0.133 4.454 4.320 0.002 0.000 0.209 61 A C -0.535 176.802 177.584 -0.412 0.000 1.171 61 A CA 0.408 52.276 52.037 -0.283 0.000 0.768 61 A CB -1.059 17.707 19.000 -0.389 0.000 0.790 61 A HN 0.499 nan 8.150 nan 0.000 0.478 62 Y N 1.056 121.306 120.300 -0.084 0.000 2.595 62 Y HA 0.186 4.738 4.550 0.002 0.000 0.336 62 Y C 0.901 176.706 175.900 -0.159 0.000 0.996 62 Y CA -0.886 57.169 58.100 -0.076 0.000 1.260 62 Y CB 0.867 39.333 38.460 0.009 0.000 1.108 62 Y HN 0.453 nan 8.280 nan 0.000 0.509 63 D N 1.593 121.947 120.400 -0.078 0.000 2.183 63 D HA -0.129 4.513 4.640 0.002 0.000 0.203 63 D C 0.764 176.911 176.300 -0.256 0.000 0.969 63 D CA 1.214 55.116 54.000 -0.163 0.000 0.842 63 D CB 0.105 40.829 40.800 -0.126 0.000 0.957 63 D HN 0.486 nan 8.370 nan 0.000 0.484 64 L N -0.671 120.461 121.223 -0.152 0.000 3.141 64 L HA 0.273 4.615 4.340 0.002 0.000 0.267 64 L C -0.440 176.448 176.870 0.029 0.000 1.281 64 L CA -0.697 54.059 54.840 -0.140 0.000 1.037 64 L CB -0.505 41.519 42.059 -0.058 0.000 1.407 64 L HN -0.137 nan 8.230 nan 0.000 0.566 65 Y N -1.455 118.848 120.300 0.005 0.000 3.721 65 Y HA -0.373 4.179 4.550 0.002 0.000 0.218 65 Y C 1.731 177.734 175.900 0.171 0.000 1.188 65 Y CA -0.005 58.033 58.100 -0.104 0.000 1.607 65 Y CB -2.065 36.169 38.460 -0.377 0.000 1.496 65 Y HN 0.372 nan 8.280 nan 0.000 0.626 66 Q N 0.995 120.979 119.800 0.307 0.000 2.152 66 Q HA -0.211 4.131 4.340 0.002 0.000 0.206 66 Q C 1.947 178.109 176.000 0.270 0.000 0.985 66 Q CA 1.917 57.885 55.803 0.274 0.000 0.863 66 Q CB -0.247 28.641 28.738 0.250 0.000 0.904 66 Q HN 0.775 nan 8.270 nan 0.000 0.422 67 D N -1.038 119.340 120.400 -0.036 0.000 2.378 67 D HA -0.150 4.492 4.640 0.002 0.000 0.227 67 D C 0.511 177.028 176.300 0.361 0.000 1.012 67 D CA 0.740 54.685 54.000 -0.091 0.000 0.905 67 D CB -0.159 40.223 40.800 -0.696 0.000 0.895 67 D HN 0.360 nan 8.370 nan 0.000 0.532 68 H N -0.977 118.281 119.070 0.313 0.000 2.539 68 H HA 0.308 4.866 4.556 0.003 0.000 0.267 68 H C -0.358 175.045 175.328 0.125 0.000 0.982 68 H CA -0.233 55.968 56.048 0.256 0.000 1.146 68 H CB -0.401 29.419 29.762 0.097 0.000 1.382 68 H HN 0.128 nan 8.280 nan 0.000 0.577 69 F N -0.955 119.183 119.950 0.314 0.000 2.523 69 F HA 0.411 4.940 4.527 0.002 0.000 0.329 69 F C -0.686 175.298 175.800 0.307 0.000 1.061 69 F CA -1.130 57.011 58.000 0.235 0.000 0.967 69 F CB 1.719 40.766 39.000 0.079 0.000 1.218 69 F HN 0.011 nan 8.300 nan 0.000 0.480 70 W N 2.678 124.115 121.300 0.229 0.000 4.020 70 W HA 0.229 4.890 4.660 0.002 0.000 0.293 70 W C -1.981 174.584 176.519 0.078 0.000 1.236 70 W CA -1.207 56.209 57.345 0.119 0.000 1.265 70 W CB 0.987 30.492 29.460 0.075 0.000 1.248 70 W HN 0.373 nan 8.180 nan 0.000 0.501 71 D N 7.590 127.782 120.400 -0.345 0.000 2.380 71 D HA 0.337 4.979 4.640 0.002 0.000 0.230 71 D C -1.438 174.251 176.300 -1.018 0.000 1.154 71 D CA -2.214 51.502 54.000 -0.475 0.000 0.859 71 D CB 2.055 42.720 40.800 -0.225 0.000 1.045 71 D HN 0.093 nan 8.370 nan 0.000 0.495 72 P HA -0.053 nan 4.420 nan 0.000 0.222 72 P C 0.383 177.318 177.300 -0.608 0.000 1.147 72 P CA 0.748 63.114 63.100 -1.222 0.000 0.790 72 P CB 0.392 31.658 31.700 -0.723 0.000 0.780 73 D N -1.961 118.192 120.400 -0.411 0.000 2.340 73 D HA 0.020 4.661 4.640 0.002 0.000 0.220 73 D C 1.423 177.601 176.300 -0.203 0.000 1.039 73 D CA 0.726 54.574 54.000 -0.254 0.000 0.866 73 D CB -0.020 40.669 40.800 -0.186 0.000 0.913 73 D HN 0.144 nan 8.370 nan 0.000 0.523 74 T N 0.467 114.891 114.554 -0.216 0.000 2.818 74 T HA -0.089 4.263 4.350 0.002 0.000 0.246 74 T C 1.243 175.919 174.700 -0.040 0.000 1.036 74 T CA 0.612 62.653 62.100 -0.099 0.000 1.160 74 T CB -0.211 68.627 68.868 -0.051 0.000 0.869 74 T HN -0.049 nan 8.240 nan 0.000 0.419 75 D N 1.229 121.653 120.400 0.040 0.000 2.362 75 D HA -0.074 4.568 4.640 0.002 0.000 0.215 75 D C 1.200 177.482 176.300 -0.032 0.000 0.978 75 D CA 0.785 54.858 54.000 0.121 0.000 0.921 75 D CB 0.045 41.050 40.800 0.342 0.000 0.895 75 D HN 0.103 nan 8.370 nan 0.000 0.494 76 N N -0.736 117.860 118.700 -0.174 0.000 2.307 76 N HA 0.032 4.773 4.740 0.002 0.000 0.248 76 N C -0.425 174.792 175.510 -0.488 0.000 1.322 76 N CA -0.071 52.699 53.050 -0.467 0.000 0.861 76 N CB -0.056 38.177 38.487 -0.423 0.000 1.303 76 N HN 0.271 nan 8.380 nan 0.000 0.498 77 N N -0.191 118.366 118.700 -0.238 0.000 2.346 77 N HA 0.071 4.813 4.740 0.002 0.000 0.225 77 N C -0.698 174.807 175.510 -0.008 0.000 1.144 77 N CA -0.355 52.616 53.050 -0.131 0.000 0.837 77 N CB -0.514 37.928 38.487 -0.076 0.000 1.069 77 N HN -0.033 nan 8.380 nan 0.000 0.487 78 F N 0.586 120.540 119.950 0.007 0.000 2.194 78 F HA -0.262 4.267 4.527 0.002 0.000 0.197 78 F C 0.081 175.883 175.800 0.004 0.000 1.020 78 F CA 0.172 58.178 58.000 0.009 0.000 0.842 78 F CB -1.350 37.654 39.000 0.006 0.000 0.970 78 F HN 0.217 nan 8.300 nan 0.000 0.788 79 T N 1.909 116.603 114.554 0.234 0.000 2.909 79 T HA 0.398 4.750 4.350 0.002 0.000 0.289 79 T C -0.001 174.748 174.700 0.081 0.000 1.005 79 T CA -1.075 61.096 62.100 0.118 0.000 1.084 79 T CB 1.705 70.628 68.868 0.091 0.000 0.975 79 T HN 0.324 nan 8.240 nan 0.000 0.509 80 K N 2.366 122.775 120.400 0.014 0.000 2.296 80 K HA 0.212 4.534 4.320 0.002 0.000 0.257 80 K C -0.767 175.767 176.600 -0.111 0.000 1.088 80 K CA -0.840 55.429 56.287 -0.030 0.000 0.980 80 K CB 0.330 32.813 32.500 -0.028 0.000 1.430 80 K HN 0.498 nan 8.250 nan 0.000 0.441 81 D N 2.014 122.333 120.400 -0.136 0.000 3.046 81 D HA -0.120 4.521 4.640 0.002 0.000 0.213 81 D C -0.049 175.922 176.300 -0.549 0.000 1.074 81 D CA 0.872 54.662 54.000 -0.350 0.000 0.785 81 D CB 0.402 41.093 40.800 -0.182 0.000 1.160 81 D HN 0.267 nan 8.370 nan 0.000 0.524 82 S N 2.157 117.237 115.700 -1.033 0.000 2.560 82 S HA -0.032 4.439 4.470 0.002 0.000 0.284 82 S C 1.409 175.616 174.600 -0.655 0.000 1.327 82 S CA -0.468 57.230 58.200 -0.836 0.000 1.055 82 S CB 0.964 63.476 63.200 -1.146 0.000 0.868 82 S HN 0.273 nan 8.310 nan 0.000 0.506 83 K N 2.611 122.866 120.400 -0.241 0.000 2.209 83 K HA -0.060 4.261 4.320 0.002 0.000 0.204 83 K C 1.807 178.484 176.600 0.127 0.000 1.048 83 K CA 1.042 57.307 56.287 -0.037 0.000 0.940 83 K CB -0.144 32.384 32.500 0.047 0.000 0.729 83 K HN 0.865 nan 8.250 nan 0.000 0.451 84 W N -0.764 120.619 121.300 0.139 0.000 2.525 84 W HA -0.143 4.519 4.660 0.003 0.000 0.259 84 W C 0.890 177.721 176.519 0.519 0.000 1.253 84 W CA 0.242 57.768 57.345 0.300 0.000 1.262 84 W CB -1.070 28.515 29.460 0.207 0.000 1.122 84 W HN 0.079 nan 8.180 nan 0.000 0.607 85 Y N 1.386 121.704 120.300 0.031 0.000 2.315 85 Y HA -0.201 4.350 4.550 0.002 0.000 0.288 85 Y C 2.701 178.860 175.900 0.431 0.000 1.154 85 Y CA 0.602 58.772 58.100 0.117 0.000 1.229 85 Y CB -0.391 38.007 38.460 -0.102 0.000 0.980 85 Y HN -0.105 nan 8.280 nan 0.000 0.540 86 L N -0.570 120.949 121.223 0.493 0.000 2.275 86 L HA -0.150 4.192 4.340 0.002 0.000 0.215 86 L C 1.661 178.638 176.870 0.178 0.000 1.119 86 L CA 1.480 56.524 54.840 0.341 0.000 0.790 86 L CB -0.342 41.825 42.059 0.181 0.000 0.919 86 L HN 0.229 nan 8.230 nan 0.000 0.443 87 S N -3.485 112.453 115.700 0.397 0.000 2.787 87 S HA 0.228 4.700 4.470 0.002 0.000 0.255 87 S C -0.132 174.590 174.600 0.204 0.000 1.051 87 S CA -0.556 57.748 58.200 0.173 0.000 1.124 87 S CB 0.248 63.506 63.200 0.096 0.000 1.104 87 S HN 0.140 nan 8.310 nan 0.000 0.623 88 Y N 2.484 123.225 120.300 0.737 0.000 2.512 88 Y HA 0.626 5.178 4.550 0.002 0.000 0.348 88 Y C 0.407 176.681 175.900 0.624 0.000 0.990 88 Y CA -1.126 57.361 58.100 0.645 0.000 1.033 88 Y CB 1.784 40.556 38.460 0.521 0.000 1.259 88 Y HN 0.216 nan 8.280 nan 0.000 0.461 89 S N 3.103 119.139 115.700 0.560 0.000 2.579 89 S HA 0.493 4.965 4.470 0.002 0.000 0.275 89 S C -0.289 174.445 174.600 0.225 0.000 1.345 89 S CA -0.670 57.660 58.200 0.218 0.000 1.031 89 S CB 0.081 63.368 63.200 0.144 0.000 0.892 89 S HN 0.609 nan 8.310 nan 0.000 0.529 90 I N -1.156 119.379 120.570 -0.058 0.000 2.607 90 I HA 0.668 4.840 4.170 0.002 0.000 0.305 90 I C -2.504 173.581 176.117 -0.053 0.000 0.995 90 I CA -2.966 58.301 61.300 -0.054 0.000 1.148 90 I CB 1.650 39.354 38.000 -0.494 0.000 1.323 90 I HN 0.425 nan 8.210 nan 0.000 0.461 91 P HA 0.190 nan 4.420 nan 0.000 0.274 91 P C -1.094 176.216 177.300 0.018 0.000 1.246 91 P CA -0.116 63.045 63.100 0.102 0.000 0.795 91 P CB 0.941 32.768 31.700 0.212 0.000 1.006 92 D N -0.407 120.010 120.400 0.028 0.000 2.294 92 D HA 0.353 4.995 4.640 0.002 0.000 0.250 92 D C 0.293 176.508 176.300 -0.141 0.000 1.058 92 D CA 0.287 54.200 54.000 -0.145 0.000 0.950 92 D CB 1.648 42.285 40.800 -0.271 0.000 1.158 92 D HN 0.465 nan 8.370 nan 0.000 0.453 93 T N -3.295 111.157 114.554 -0.170 0.000 2.864 93 T HA 0.535 4.886 4.350 0.002 0.000 0.289 93 T C 1.007 175.607 174.700 -0.167 0.000 1.082 93 T CA -0.545 61.513 62.100 -0.069 0.000 1.009 93 T CB 1.458 70.322 68.868 -0.007 0.000 1.234 93 T HN 0.207 nan 8.240 nan 0.000 0.526 94 A N 0.061 122.886 122.820 0.008 0.000 1.940 94 A HA -0.080 4.242 4.320 0.002 0.000 0.219 94 A C 2.174 179.632 177.584 -0.209 0.000 1.176 94 A CA 1.814 53.883 52.037 0.054 0.000 0.631 94 A CB -1.000 18.124 19.000 0.206 0.000 0.814 94 A HN 0.913 nan 8.150 nan 0.000 0.446 95 E N 0.702 120.549 120.200 -0.587 0.000 2.107 95 E HA -0.140 4.212 4.350 0.002 0.000 0.191 95 E C 2.269 178.570 176.600 -0.499 0.000 0.982 95 E CA 1.620 57.531 56.400 -0.815 0.000 0.809 95 E CB -0.219 28.334 29.700 -1.912 0.000 0.756 95 E HN 0.677 nan 8.360 nan 0.000 0.459 96 S N 0.209 115.638 115.700 -0.451 0.000 2.406 96 S HA -0.081 4.390 4.470 0.002 0.000 0.228 96 S C 1.867 176.258 174.600 -0.349 0.000 1.020 96 S CA 0.468 58.467 58.200 -0.336 0.000 0.965 96 S CB -0.110 62.911 63.200 -0.298 0.000 0.798 96 S HN 0.141 nan 8.310 nan 0.000 0.488 97 Q N 1.132 120.666 119.800 -0.444 0.000 2.167 97 Q HA 0.094 4.435 4.340 0.002 0.000 0.202 97 Q C 2.248 178.103 176.000 -0.241 0.000 0.970 97 Q CA 1.097 56.563 55.803 -0.562 0.000 0.855 97 Q CB -0.518 27.447 28.738 -1.287 0.000 0.911 97 Q HN 0.652 nan 8.270 nan 0.000 0.438 98 I N 0.248 120.738 120.570 -0.132 0.000 2.226 98 I HA -0.289 3.882 4.170 0.002 0.000 0.245 98 I C 2.521 178.664 176.117 0.043 0.000 1.100 98 I CA 1.146 62.441 61.300 -0.008 0.000 1.374 98 I CB -0.214 37.755 38.000 -0.052 0.000 1.057 98 I HN 0.136 nan 8.210 nan 0.000 0.413 99 R N 0.632 121.134 120.500 0.003 0.000 2.073 99 R HA -0.187 4.155 4.340 0.002 0.000 0.234 99 R C 2.388 178.638 176.300 -0.084 0.000 1.134 99 R CA 1.355 57.506 56.100 0.086 0.000 0.952 99 R CB -0.294 30.027 30.300 0.036 0.000 0.850 99 R HN 0.296 nan 8.270 nan 0.000 0.433 100 K N 0.436 120.680 120.400 -0.260 0.000 1.991 100 K HA -0.155 4.167 4.320 0.002 0.000 0.212 100 K C 1.874 178.171 176.600 -0.506 0.000 1.049 100 K CA 1.636 57.646 56.287 -0.462 0.000 0.932 100 K CB -0.169 31.902 32.500 -0.715 0.000 0.717 100 K HN 0.078 nan 8.250 nan 0.000 0.441 101 F N 0.998 120.761 119.950 -0.310 0.000 2.293 101 F HA -0.145 4.383 4.527 0.002 0.000 0.300 101 F C 2.595 178.281 175.800 -0.190 0.000 1.086 101 F CA 0.750 58.578 58.000 -0.286 0.000 1.375 101 F CB 0.060 38.967 39.000 -0.154 0.000 1.045 101 F HN 0.096 nan 8.300 nan 0.000 0.516 102 S N 0.012 115.717 115.700 0.008 0.000 2.355 102 S HA -0.162 4.309 4.470 0.002 0.000 0.222 102 S C 2.364 176.894 174.600 -0.117 0.000 1.031 102 S CA 1.026 59.188 58.200 -0.064 0.000 0.993 102 S CB -0.562 62.543 63.200 -0.159 0.000 0.859 102 S HN 0.376 nan 8.310 nan 0.000 0.453 103 A N 1.322 124.038 122.820 -0.174 0.000 1.933 103 A HA -0.001 4.320 4.320 0.002 0.000 0.218 103 A C 2.091 179.641 177.584 -0.058 0.000 1.175 103 A CA 1.116 53.071 52.037 -0.138 0.000 0.628 103 A CB -0.696 18.209 19.000 -0.160 0.000 0.814 103 A HN 0.455 nan 8.150 nan 0.000 0.444 104 L N -0.972 120.156 121.223 -0.159 0.000 2.093 104 L HA -0.164 4.178 4.340 0.002 0.000 0.208 104 L C 3.094 180.066 176.870 0.170 0.000 1.085 104 L CA 0.922 55.645 54.840 -0.194 0.000 0.755 104 L CB -0.544 41.005 42.059 -0.849 0.000 0.904 104 L HN 0.447 nan 8.230 nan 0.000 0.435 105 A N 0.388 123.348 122.820 0.234 0.000 1.858 105 A HA -0.201 4.121 4.320 0.002 0.000 0.216 105 A C 2.381 180.305 177.584 0.565 0.000 1.190 105 A CA 1.467 53.772 52.037 0.447 0.000 0.617 105 A CB -0.461 18.678 19.000 0.232 0.000 0.827 105 A HN 0.307 nan 8.150 nan 0.000 0.443 106 R N -2.099 118.671 120.500 0.448 0.000 2.081 106 R HA -0.164 4.177 4.340 0.002 0.000 0.235 106 R C 2.189 178.667 176.300 0.297 0.000 1.131 106 R CA 1.680 57.958 56.100 0.296 0.000 0.960 106 R CB -0.635 29.697 30.300 0.054 0.000 0.856 106 R HN 0.697 nan 8.270 nan 0.000 0.436 107 Y N 2.248 122.641 120.300 0.155 0.000 2.128 107 Y HA -0.243 4.308 4.550 0.002 0.000 0.284 107 Y C 2.124 178.125 175.900 0.168 0.000 1.154 107 Y CA 1.645 59.821 58.100 0.127 0.000 1.149 107 Y CB -0.023 38.488 38.460 0.085 0.000 0.976 107 Y HN -0.042 nan 8.280 nan 0.000 0.505 108 E N -0.472 119.855 120.200 0.213 0.000 2.150 108 E HA -0.240 4.111 4.350 0.002 0.000 0.193 108 E C 2.082 178.693 176.600 0.018 0.000 0.985 108 E CA 0.925 57.368 56.400 0.072 0.000 0.814 108 E CB -0.853 29.026 29.700 0.299 0.000 0.752 108 E HN 0.704 nan 8.360 nan 0.000 0.466 109 W N 2.340 123.661 121.300 0.035 0.000 2.354 109 W HA -0.194 4.467 4.660 0.002 0.000 0.315 109 W C 2.134 178.593 176.519 -0.100 0.000 1.206 109 W CA 1.619 58.990 57.345 0.044 0.000 1.290 109 W CB -0.230 29.349 29.460 0.199 0.000 1.152 109 W HN 0.039 nan 8.180 nan 0.000 0.489 110 K N 0.619 121.117 120.400 0.163 0.000 2.074 110 K HA -0.224 4.098 4.320 0.002 0.000 0.209 110 K C 2.049 178.561 176.600 -0.147 0.000 1.048 110 K CA 1.755 58.059 56.287 0.028 0.000 0.926 110 K CB -0.317 32.190 32.500 0.011 0.000 0.713 110 K HN 0.086 nan 8.250 nan 0.000 0.444 111 R N -1.081 119.262 120.500 -0.262 0.000 2.280 111 R HA -0.018 4.323 4.340 0.002 0.000 0.207 111 R C 1.241 177.330 176.300 -0.353 0.000 1.043 111 R CA 0.775 56.695 56.100 -0.300 0.000 1.006 111 R CB 0.094 30.171 30.300 -0.371 0.000 0.885 111 R HN 0.578 nan 8.270 nan 0.000 0.467 112 G N 1.135 109.595 108.800 -0.566 0.000 2.175 112 G HA2 -0.205 3.756 3.960 0.002 0.000 0.244 112 G HA3 -0.205 3.756 3.960 0.002 0.000 0.244 112 G C -0.202 174.066 174.900 -1.055 0.000 0.982 112 G CA -0.307 44.236 45.100 -0.928 0.000 0.641 112 G HN 0.271 nan 8.290 nan 0.000 0.527 113 N N 0.937 119.228 118.700 -0.681 0.000 3.124 113 N HA 0.346 5.087 4.740 0.002 0.000 0.284 113 N C 1.047 176.336 175.510 -0.368 0.000 1.209 113 N CA -0.182 52.620 53.050 -0.414 0.000 1.149 113 N CB -0.141 38.225 38.487 -0.201 0.000 1.434 113 N HN 0.492 nan 8.380 nan 0.000 0.529 114 Y N 0.845 121.010 120.300 -0.224 0.000 2.207 114 Y HA -0.184 4.367 4.550 0.002 0.000 0.287 114 Y C 2.291 178.161 175.900 -0.050 0.000 1.156 114 Y CA 0.941 58.883 58.100 -0.263 0.000 1.182 114 Y CB 0.193 38.403 38.460 -0.416 0.000 0.979 114 Y HN 0.234 nan 8.280 nan 0.000 0.521 115 K N -0.125 120.320 120.400 0.075 0.000 2.057 115 K HA -0.244 4.078 4.320 0.002 0.000 0.206 115 K C 2.196 178.821 176.600 0.041 0.000 1.050 115 K CA 1.541 57.866 56.287 0.064 0.000 0.935 115 K CB -0.095 32.412 32.500 0.011 0.000 0.715 115 K HN 0.143 nan 8.250 nan 0.000 0.439 116 Q N 0.530 120.313 119.800 -0.029 0.000 2.083 116 Q HA -0.040 4.301 4.340 0.002 0.000 0.198 116 Q C 1.727 177.703 176.000 -0.040 0.000 0.969 116 Q CA 1.823 57.546 55.803 -0.132 0.000 0.838 116 Q CB -0.237 28.408 28.738 -0.156 0.000 0.900 116 Q HN 0.286 nan 8.270 nan 0.000 0.436 117 A N -0.564 122.359 122.820 0.172 0.000 1.883 117 A HA -0.194 4.128 4.320 0.002 0.000 0.217 117 A C 2.315 180.120 177.584 0.368 0.000 1.186 117 A CA 2.113 54.398 52.037 0.414 0.000 0.624 117 A CB -1.183 18.188 19.000 0.619 0.000 0.822 117 A HN 0.499 nan 8.150 nan 0.000 0.444 118 T N -1.014 113.742 114.554 0.336 0.000 2.788 118 T HA -0.115 4.237 4.350 0.002 0.000 0.268 118 T C 1.576 176.332 174.700 0.093 0.000 1.044 118 T CA 1.459 63.693 62.100 0.223 0.000 1.139 118 T CB -0.375 68.641 68.868 0.246 0.000 0.867 118 T HN 0.469 nan 8.240 nan 0.000 0.454 119 F N 0.613 120.535 119.950 -0.047 0.000 2.134 119 F HA -0.074 4.455 4.527 0.002 0.000 0.299 119 F C 2.004 177.754 175.800 -0.082 0.000 1.097 119 F CA 1.083 59.002 58.000 -0.134 0.000 1.264 119 F CB -0.378 38.469 39.000 -0.256 0.000 1.001 119 F HN 0.222 nan 8.300 nan 0.000 0.479 120 Y N -0.779 119.620 120.300 0.165 0.000 2.145 120 Y HA -0.285 4.266 4.550 0.002 0.000 0.286 120 Y C 2.349 178.181 175.900 -0.114 0.000 1.145 120 Y CA 0.739 58.886 58.100 0.078 0.000 1.148 120 Y CB -0.470 38.142 38.460 0.254 0.000 0.981 120 Y HN 0.143 nan 8.280 nan 0.000 0.507 121 L N 0.293 121.530 121.223 0.024 0.000 2.079 121 L HA -0.142 4.200 4.340 0.002 0.000 0.210 121 L C 2.380 179.142 176.870 -0.180 0.000 1.081 121 L CA 2.118 56.848 54.840 -0.183 0.000 0.752 121 L CB -1.054 40.749 42.059 -0.426 0.000 0.896 121 L HN 0.175 nan 8.230 nan 0.000 0.433 122 G N -1.476 107.195 108.800 -0.216 0.000 2.422 122 G HA2 -0.222 3.739 3.960 0.002 0.000 0.218 122 G HA3 -0.222 3.739 3.960 0.002 0.000 0.218 122 G C 1.449 176.175 174.900 -0.290 0.000 1.146 122 G CA 0.709 45.657 45.100 -0.253 0.000 0.769 122 G HN 0.522 nan 8.290 nan 0.000 0.547 123 E N 0.473 120.419 120.200 -0.423 0.000 2.106 123 E HA 0.005 4.356 4.350 0.002 0.000 0.192 123 E C 2.936 179.411 176.600 -0.209 0.000 0.984 123 E CA 0.624 56.712 56.400 -0.520 0.000 0.806 123 E CB -0.144 28.859 29.700 -1.163 0.000 0.750 123 E HN 0.401 nan 8.360 nan 0.000 0.458 124 A N 1.334 124.090 122.820 -0.107 0.000 1.902 124 A HA -0.191 4.130 4.320 0.002 0.000 0.217 124 A C 2.131 179.721 177.584 0.010 0.000 1.181 124 A CA 1.316 53.386 52.037 0.055 0.000 0.623 124 A CB -0.287 18.720 19.000 0.011 0.000 0.818 124 A HN 0.122 nan 8.150 nan 0.000 0.443 125 M N -1.296 118.280 119.600 -0.040 0.000 2.296 125 M HA -0.070 4.411 4.480 0.002 0.000 0.265 125 M C 1.912 178.236 176.300 0.040 0.000 1.064 125 M CA 1.784 57.100 55.300 0.027 0.000 1.109 125 M CB -1.598 31.014 32.600 0.021 0.000 1.396 125 M HN 0.778 nan 8.290 nan 0.000 0.430 126 H N -0.194 118.783 119.070 -0.154 0.000 2.321 126 H HA -0.181 4.377 4.556 0.002 0.000 0.300 126 H C 1.753 176.868 175.328 -0.355 0.000 1.087 126 H CA 2.196 58.022 56.048 -0.372 0.000 1.319 126 H CB -0.167 29.190 29.762 -0.676 0.000 1.379 126 H HN 0.290 nan 8.280 nan 0.000 0.501 127 Y N -1.108 119.156 120.300 -0.060 0.000 2.242 127 Y HA -0.174 4.377 4.550 0.002 0.000 0.291 127 Y C 2.328 178.170 175.900 -0.097 0.000 1.137 127 Y CA 1.209 59.253 58.100 -0.094 0.000 1.181 127 Y CB -0.449 37.975 38.460 -0.061 0.000 0.989 127 Y HN 0.303 nan 8.280 nan 0.000 0.527 128 F N 0.450 120.371 119.950 -0.048 0.000 2.102 128 F HA -0.089 4.440 4.527 0.003 0.000 0.298 128 F C 2.315 178.097 175.800 -0.030 0.000 1.105 128 F CA 1.586 59.551 58.000 -0.059 0.000 1.239 128 F CB -0.903 38.019 39.000 -0.130 0.000 0.991 128 F HN -0.029 nan 8.300 nan 0.000 0.474 129 G N -0.176 108.476 108.800 -0.246 0.000 2.442 129 G HA2 -0.291 3.670 3.960 0.002 0.000 0.219 129 G HA3 -0.291 3.670 3.960 0.002 0.000 0.219 129 G C 1.419 176.090 174.900 -0.382 0.000 1.141 129 G CA 1.108 46.072 45.100 -0.226 0.000 0.763 129 G HN 0.348 nan 8.290 nan 0.000 0.554 130 D N 0.807 120.951 120.400 -0.427 0.000 2.117 130 D HA -0.002 4.640 4.640 0.002 0.000 0.198 130 D C 2.843 178.871 176.300 -0.453 0.000 0.982 130 D CA 1.132 54.757 54.000 -0.624 0.000 0.828 130 D CB -0.412 40.101 40.800 -0.479 0.000 0.967 130 D HN 0.280 nan 8.370 nan 0.000 0.464 131 A N 0.448 123.114 122.820 -0.257 0.000 2.019 131 A HA -0.170 4.151 4.320 0.002 0.000 0.219 131 A C 1.820 179.286 177.584 -0.197 0.000 1.164 131 A CA 1.428 53.426 52.037 -0.064 0.000 0.644 131 A CB -0.189 18.865 19.000 0.089 0.000 0.805 131 A HN 0.064 nan 8.150 nan 0.000 0.449 132 D N -0.520 119.618 120.400 -0.438 0.000 2.325 132 D HA 0.052 4.693 4.640 0.002 0.000 0.225 132 D C -0.474 175.619 176.300 -0.345 0.000 1.096 132 D CA 0.279 54.072 54.000 -0.345 0.000 0.844 132 D CB 0.026 40.541 40.800 -0.476 0.000 0.925 132 D HN 0.220 nan 8.370 nan 0.000 0.513 133 T N 1.548 115.723 114.554 -0.632 0.000 2.733 133 T HA 0.204 4.556 4.350 0.002 0.000 0.294 133 T C -1.671 172.707 174.700 -0.537 0.000 0.956 133 T CA -1.489 59.988 62.100 -1.038 0.000 0.987 133 T CB 2.110 70.015 68.868 -1.605 0.000 0.920 133 T HN -0.067 nan 8.240 nan 0.000 0.470 134 P HA -0.221 nan 4.420 nan 0.000 0.216 134 P C 0.903 178.002 177.300 -0.334 0.000 1.167 134 P CA 1.533 64.438 63.100 -0.326 0.000 0.933 134 P CB -0.032 31.413 31.700 -0.424 0.000 0.793 135 Y N -1.910 118.118 120.300 -0.453 0.000 2.256 135 Y HA -0.218 4.334 4.550 0.002 0.000 0.288 135 Y C 2.703 178.472 175.900 -0.220 0.000 1.155 135 Y CA 1.419 59.249 58.100 -0.449 0.000 1.203 135 Y CB -1.233 36.814 38.460 -0.689 0.000 0.980 135 Y HN 0.263 nan 8.280 nan 0.000 0.530 136 H N -1.716 117.214 119.070 -0.234 0.000 2.363 136 H HA -0.003 4.555 4.556 0.003 0.000 0.301 136 H C 2.220 177.541 175.328 -0.012 0.000 1.074 136 H CA 0.831 56.765 56.048 -0.189 0.000 1.354 136 H CB 0.002 29.468 29.762 -0.494 0.000 1.397 136 H HN 0.347 nan 8.280 nan 0.000 0.516 137 A N 0.789 123.606 122.820 -0.006 0.000 2.119 137 A HA 0.110 4.431 4.320 0.002 0.000 0.217 137 A C 2.276 179.799 177.584 -0.100 0.000 1.153 137 A CA 1.051 53.060 52.037 -0.047 0.000 0.692 137 A CB -0.195 18.748 19.000 -0.095 0.000 0.799 137 A HN 0.404 nan 8.150 nan 0.000 0.458 138 A N -1.378 121.334 122.820 -0.179 0.000 2.348 138 A HA 0.265 4.587 4.320 0.002 0.000 0.224 138 A C 0.790 178.223 177.584 -0.251 0.000 1.227 138 A CA 0.322 52.182 52.037 -0.295 0.000 0.885 138 A CB -0.242 18.312 19.000 -0.742 0.000 0.933 138 A HN 0.417 nan 8.150 nan 0.000 0.506 139 N N -0.621 118.035 118.700 -0.073 0.000 2.754 139 N HA -0.128 4.613 4.740 0.002 0.000 0.248 139 N C -0.634 174.773 175.510 -0.173 0.000 1.093 139 N CA 0.942 53.953 53.050 -0.066 0.000 0.699 139 N CB -1.183 37.234 38.487 -0.116 0.000 1.016 139 N HN 0.210 nan 8.380 nan 0.000 0.552 140 V N 1.593 121.419 119.914 -0.145 0.000 2.318 140 V HA 0.240 4.361 4.120 0.002 0.000 0.271 140 V C 1.141 177.381 176.094 0.244 0.000 1.030 140 V CA -0.318 61.911 62.300 -0.118 0.000 0.844 140 V CB 1.326 32.873 31.823 -0.460 0.000 1.015 140 V HN 0.334 nan 8.190 nan 0.000 0.460 141 T N 2.393 116.984 114.554 0.062 0.000 2.824 141 T HA 0.540 4.891 4.350 0.002 0.000 0.277 141 T C 1.442 176.152 174.700 0.016 0.000 0.975 141 T CA 0.085 62.198 62.100 0.022 0.000 0.966 141 T CB 1.634 70.395 68.868 -0.179 0.000 1.054 141 T HN 0.588 nan 8.240 nan 0.000 0.533 142 A N 0.192 122.919 122.820 -0.156 0.000 2.015 142 A HA 0.073 4.394 4.320 0.002 0.000 0.219 142 A C 2.334 179.908 177.584 -0.016 0.000 1.163 142 A CA 1.263 53.250 52.037 -0.084 0.000 0.646 142 A CB -1.156 17.762 19.000 -0.135 0.000 0.806 142 A HN 0.688 nan 8.150 nan 0.000 0.448 143 V N 0.548 120.441 119.914 -0.035 0.000 2.427 143 V HA -0.200 3.921 4.120 0.002 0.000 0.248 143 V C 2.029 178.124 176.094 0.002 0.000 1.051 143 V CA 2.170 64.458 62.300 -0.019 0.000 1.048 143 V CB -0.633 31.166 31.823 -0.040 0.000 0.666 143 V HN 0.521 nan 8.190 nan 0.000 0.456 144 D N -0.360 120.043 120.400 0.005 0.000 2.123 144 D HA -0.002 4.639 4.640 0.002 0.000 0.200 144 D C 1.174 177.517 176.300 0.071 0.000 0.976 144 D CA 1.291 55.305 54.000 0.024 0.000 0.831 144 D CB 0.153 40.956 40.800 0.005 0.000 0.974 144 D HN 0.462 nan 8.370 nan 0.000 0.469 145 S N -0.804 114.965 115.700 0.114 0.000 2.543 145 S HA 0.289 4.761 4.470 0.002 0.000 0.271 145 S C -2.433 172.269 174.600 0.170 0.000 1.148 145 S CA -1.218 57.081 58.200 0.165 0.000 0.914 145 S CB 2.276 65.630 63.200 0.256 0.000 1.096 145 S HN -0.260 nan 8.310 nan 0.000 0.471 146 P HA 0.121 nan 4.420 nan 0.000 0.234 146 P C 1.316 178.724 177.300 0.179 0.000 1.167 146 P CA 0.660 63.845 63.100 0.141 0.000 0.763 146 P CB -0.360 31.416 31.700 0.127 0.000 0.835 147 G N -0.711 108.235 108.800 0.244 0.000 2.534 147 G HA2 -0.234 3.728 3.960 0.002 0.000 0.217 147 G HA3 -0.234 3.728 3.960 0.002 0.000 0.217 147 G C 1.434 176.174 174.900 -0.267 0.000 1.128 147 G CA 0.523 45.784 45.100 0.269 0.000 0.784 147 G HN 0.357 nan 8.290 nan 0.000 0.542 148 H N -0.492 118.328 119.070 -0.415 0.000 2.299 148 H HA -0.005 4.553 4.556 0.002 0.000 0.302 148 H C 2.582 177.683 175.328 -0.378 0.000 1.078 148 H CA 1.398 56.982 56.048 -0.774 0.000 1.323 148 H CB 0.187 29.788 29.762 -0.269 0.000 1.381 148 H HN 0.111 nan 8.280 nan 0.000 0.498 149 V N 0.927 120.895 119.914 0.091 0.000 2.358 149 V HA -0.204 3.917 4.120 0.002 0.000 0.246 149 V C 2.188 178.342 176.094 0.099 0.000 1.047 149 V CA 1.942 64.302 62.300 0.100 0.000 1.035 149 V CB -0.347 31.521 31.823 0.075 0.000 0.658 149 V HN 0.392 nan 8.190 nan 0.000 0.452 150 K N -0.651 119.833 120.400 0.139 0.000 2.057 150 K HA -0.194 4.128 4.320 0.002 0.000 0.207 150 K C 2.069 178.847 176.600 0.296 0.000 1.049 150 K CA 1.940 58.392 56.287 0.275 0.000 0.931 150 K CB -0.333 32.425 32.500 0.430 0.000 0.714 150 K HN 0.465 nan 8.250 nan 0.000 0.440 151 F N 2.188 122.025 119.950 -0.190 0.000 2.186 151 F HA -0.140 4.388 4.527 0.002 0.000 0.299 151 F C 1.941 177.679 175.800 -0.103 0.000 1.090 151 F CA 1.373 59.082 58.000 -0.484 0.000 1.307 151 F CB 0.172 38.588 39.000 -0.973 0.000 1.019 151 F HN 0.022 nan 8.300 nan 0.000 0.489 152 E N -0.631 119.544 120.200 -0.041 0.000 2.106 152 E HA -0.166 4.185 4.350 0.002 0.000 0.192 152 E C 2.048 178.670 176.600 0.037 0.000 0.984 152 E CA 1.646 58.057 56.400 0.019 0.000 0.806 152 E CB -0.211 29.532 29.700 0.071 0.000 0.750 152 E HN 0.358 nan 8.360 nan 0.000 0.458 153 T N 0.726 115.328 114.554 0.080 0.000 2.821 153 T HA -0.126 4.225 4.350 0.002 0.000 0.267 153 T C 1.426 176.195 174.700 0.116 0.000 1.046 153 T CA 0.741 62.901 62.100 0.101 0.000 1.139 153 T CB -0.277 68.672 68.868 0.135 0.000 0.871 153 T HN 0.192 nan 8.240 nan 0.000 0.454 154 F N 2.181 122.117 119.950 -0.023 0.000 2.102 154 F HA -0.022 4.507 4.527 0.002 0.000 0.298 154 F C 2.410 178.132 175.800 -0.130 0.000 1.105 154 F CA 1.195 59.179 58.000 -0.027 0.000 1.239 154 F CB -0.449 38.581 39.000 0.051 0.000 0.991 154 F HN 0.135 nan 8.300 nan 0.000 0.474 155 A N -0.181 122.587 122.820 -0.087 0.000 1.898 155 A HA -0.195 4.127 4.320 0.002 0.000 0.216 155 A C 2.032 179.520 177.584 -0.161 0.000 1.181 155 A CA 1.743 53.662 52.037 -0.196 0.000 0.620 155 A CB -0.926 17.904 19.000 -0.283 0.000 0.819 155 A HN 0.499 nan 8.150 nan 0.000 0.442 156 E N 0.799 120.937 120.200 -0.103 0.000 2.031 156 E HA -0.194 4.157 4.350 0.002 0.000 0.193 156 E C 1.278 177.824 176.600 -0.090 0.000 0.994 156 E CA 1.810 58.162 56.400 -0.081 0.000 0.800 156 E CB -0.335 29.355 29.700 -0.017 0.000 0.752 156 E HN 0.514 nan 8.360 nan 0.000 0.447 157 D N -0.262 120.085 120.400 -0.087 0.000 2.218 157 D HA -0.105 4.536 4.640 0.002 0.000 0.204 157 D C 1.058 177.260 176.300 -0.164 0.000 0.976 157 D CA 0.918 54.860 54.000 -0.098 0.000 0.853 157 D CB -0.051 40.710 40.800 -0.064 0.000 0.939 157 D HN 0.256 nan 8.370 nan 0.000 0.481 158 R N 0.340 120.696 120.500 -0.239 0.000 2.546 158 R HA 0.145 4.486 4.340 0.002 0.000 0.320 158 R C 1.714 177.824 176.300 -0.316 0.000 1.021 158 R CA -0.128 55.775 56.100 -0.327 0.000 1.088 158 R CB 0.382 30.384 30.300 -0.497 0.000 1.278 158 R HN 0.187 nan 8.270 nan 0.000 0.557 159 K N 0.771 121.068 120.400 -0.172 0.000 2.113 159 K HA -0.174 4.147 4.320 0.002 0.000 0.208 159 K C 0.607 177.111 176.600 -0.160 0.000 1.047 159 K CA 1.761 57.975 56.287 -0.122 0.000 0.928 159 K CB -0.029 32.384 32.500 -0.146 0.000 0.716 159 K HN 0.011 nan 8.250 nan 0.000 0.446 160 D N 1.348 121.638 120.400 -0.184 0.000 2.264 160 D HA -0.115 4.527 4.640 0.002 0.000 0.208 160 D C 1.638 177.813 176.300 -0.209 0.000 0.966 160 D CA 1.027 54.931 54.000 -0.160 0.000 0.864 160 D CB 0.048 40.773 40.800 -0.125 0.000 0.933 160 D HN 0.524 nan 8.370 nan 0.000 0.499 161 Q N -0.748 118.833 119.800 -0.366 0.000 2.451 161 Q HA -0.013 4.328 4.340 0.002 0.000 0.206 161 Q C 0.695 176.417 176.000 -0.464 0.000 0.947 161 Q CA 0.375 55.909 55.803 -0.449 0.000 0.937 161 Q CB 0.238 28.602 28.738 -0.623 0.000 1.025 161 Q HN 0.498 nan 8.270 nan 0.000 0.511 162 Y N 0.266 120.482 120.300 -0.140 0.000 2.531 162 Y HA 0.205 4.756 4.550 0.002 0.000 0.249 162 Y C 0.089 175.901 175.900 -0.145 0.000 1.168 162 Y CA -0.729 57.278 58.100 -0.154 0.000 1.226 162 Y CB 0.702 39.031 38.460 -0.219 0.000 1.177 162 Y HN -0.139 nan 8.280 nan 0.000 0.527 163 K N 2.338 122.729 120.400 -0.014 0.000 2.326 163 K HA 0.378 4.700 4.320 0.002 0.000 0.275 163 K C -0.335 176.255 176.600 -0.017 0.000 1.018 163 K CA -0.164 56.104 56.287 -0.031 0.000 0.962 163 K CB 0.900 33.373 32.500 -0.045 0.000 0.953 163 K HN 0.214 nan 8.250 nan 0.000 0.475 164 I N -1.095 119.466 120.570 -0.015 0.000 2.892 164 I HA 0.373 4.545 4.170 0.002 0.000 0.306 164 I C -0.171 175.947 176.117 0.002 0.000 1.078 164 I CA -1.030 60.267 61.300 -0.007 0.000 1.032 164 I CB 2.113 40.107 38.000 -0.010 0.000 1.229 164 I HN 0.543 nan 8.210 nan 0.000 0.435 165 N N 0.810 119.514 118.700 0.008 0.000 2.197 165 N HA 0.246 4.988 4.740 0.002 0.000 0.228 165 N C -0.210 175.319 175.510 0.032 0.000 1.212 165 N CA -0.223 52.838 53.050 0.019 0.000 0.883 165 N CB 1.020 39.515 38.487 0.013 0.000 1.107 165 N HN 0.852 nan 8.380 nan 0.000 0.519 166 T N -1.815 112.758 114.554 0.033 0.000 2.830 166 T HA 0.279 4.631 4.350 0.002 0.000 0.322 166 T C 0.240 174.959 174.700 0.031 0.000 1.501 166 T CA -0.062 62.068 62.100 0.050 0.000 1.036 166 T CB 0.858 69.750 68.868 0.040 0.000 1.379 166 T HN 0.153 nan 8.240 nan 0.000 0.493 167 T N -0.274 114.306 114.554 0.044 0.000 3.067 167 T HA 0.423 4.774 4.350 0.002 0.000 0.257 167 T C 1.677 176.318 174.700 -0.098 0.000 1.105 167 T CA 1.176 63.227 62.100 -0.082 0.000 1.104 167 T CB -0.094 68.649 68.868 -0.208 0.000 0.925 167 T HN 1.859 nan 8.240 nan 0.000 0.498 168 G N 0.188 108.979 108.800 -0.014 0.000 2.201 168 G HA2 -0.158 3.803 3.960 0.002 0.000 0.212 168 G HA3 -0.158 3.803 3.960 0.002 0.000 0.212 168 G C 0.167 175.082 174.900 0.025 0.000 0.994 168 G CA 0.004 45.098 45.100 -0.010 0.000 0.644 168 G HN 0.729 nan 8.290 nan 0.000 0.508 169 S N 0.200 115.945 115.700 0.075 0.000 2.638 169 S HA 0.792 5.264 4.470 0.002 0.000 0.302 169 S C -0.320 174.431 174.600 0.251 0.000 1.096 169 S CA -0.841 57.456 58.200 0.162 0.000 0.953 169 S CB 2.252 65.577 63.200 0.208 0.000 1.107 169 S HN 0.308 nan 8.310 nan 0.000 0.503 170 K N 1.120 121.630 120.400 0.184 0.000 2.258 170 K HA 0.372 4.693 4.320 0.002 0.000 0.236 170 K C 1.294 177.899 176.600 0.009 0.000 1.008 170 K CA -0.411 55.908 56.287 0.055 0.000 0.869 170 K CB 1.040 33.547 32.500 0.011 0.000 1.171 170 K HN 0.828 nan 8.250 nan 0.000 0.447 171 T N -1.808 112.559 114.554 -0.311 0.000 2.929 171 T HA -0.112 4.240 4.350 0.002 0.000 0.271 171 T C 1.131 175.758 174.700 -0.122 0.000 1.085 171 T CA 1.205 63.023 62.100 -0.470 0.000 1.125 171 T CB -0.049 68.381 68.868 -0.729 0.000 0.874 171 T HN 0.347 nan 8.240 nan 0.000 0.494 172 N N 1.682 120.361 118.700 -0.035 0.000 2.396 172 N HA -0.008 4.734 4.740 0.002 0.000 0.180 172 N C 0.036 175.574 175.510 0.046 0.000 1.028 172 N CA 0.678 53.735 53.050 0.011 0.000 0.893 172 N CB -0.231 38.264 38.487 0.014 0.000 0.967 172 N HN 0.568 nan 8.380 nan 0.000 0.440 173 D N 0.045 120.498 120.400 0.088 0.000 2.344 173 D HA 0.161 4.803 4.640 0.002 0.000 0.244 173 D C 1.227 177.604 176.300 0.128 0.000 1.134 173 D CA -0.111 53.956 54.000 0.113 0.000 0.930 173 D CB 0.765 41.650 40.800 0.142 0.000 1.175 173 D HN -0.009 nan 8.370 nan 0.000 0.437 174 A N 1.706 124.588 122.820 0.103 0.000 1.915 174 A HA -0.287 4.034 4.320 0.002 0.000 0.220 174 A C 2.011 179.652 177.584 0.095 0.000 1.198 174 A CA 1.651 53.740 52.037 0.087 0.000 0.647 174 A CB -1.135 17.913 19.000 0.082 0.000 0.825 174 A HN 0.668 nan 8.150 nan 0.000 0.456 175 F N -1.069 118.876 119.950 -0.009 0.000 2.115 175 F HA -0.286 4.243 4.527 0.003 0.000 0.300 175 F C 2.088 177.805 175.800 -0.138 0.000 1.092 175 F CA 2.284 60.236 58.000 -0.080 0.000 1.245 175 F CB -0.209 38.678 39.000 -0.189 0.000 0.995 175 F HN 0.359 nan 8.300 nan 0.000 0.481 176 Y N -0.552 119.645 120.300 -0.171 0.000 2.301 176 Y HA -0.085 4.467 4.550 0.002 0.000 0.295 176 Y C 2.907 178.662 175.900 -0.242 0.000 1.119 176 Y CA 0.895 58.770 58.100 -0.375 0.000 1.162 176 Y CB -0.800 37.322 38.460 -0.563 0.000 1.046 176 Y HN 0.122 nan 8.280 nan 0.000 0.538 177 S N 0.197 115.907 115.700 0.017 0.000 2.399 177 S HA -0.188 4.284 4.470 0.002 0.000 0.231 177 S C 1.602 176.166 174.600 -0.060 0.000 1.022 177 S CA 1.471 59.666 58.200 -0.009 0.000 0.983 177 S CB -0.504 62.699 63.200 0.006 0.000 0.803 177 S HN 0.377 nan 8.310 nan 0.000 0.480 178 N N 1.548 120.211 118.700 -0.062 0.000 2.453 178 N HA 0.171 4.912 4.740 0.002 0.000 0.183 178 N C 1.428 176.863 175.510 -0.124 0.000 1.041 178 N CA 0.794 53.811 53.050 -0.054 0.000 0.900 178 N CB -0.454 38.035 38.487 0.003 0.000 0.961 178 N HN 0.547 nan 8.380 nan 0.000 0.443 179 I N 0.186 120.603 120.570 -0.255 0.000 2.676 179 I HA -0.124 4.048 4.170 0.002 0.000 0.259 179 I C 1.314 176.972 176.117 -0.765 0.000 1.194 179 I CA 0.705 61.639 61.300 -0.610 0.000 1.473 179 I CB 0.092 37.728 38.000 -0.606 0.000 1.096 179 I HN 0.051 nan 8.210 nan 0.000 0.443 180 L N -1.003 119.966 121.223 -0.424 0.000 2.554 180 L HA 0.065 4.407 4.340 0.002 0.000 0.225 180 L C 2.268 178.991 176.870 -0.244 0.000 1.104 180 L CA 0.178 54.790 54.840 -0.379 0.000 0.866 180 L CB -0.648 41.205 42.059 -0.343 0.000 1.047 180 L HN 0.058 nan 8.230 nan 0.000 0.468 181 T N -0.006 114.440 114.554 -0.180 0.000 2.665 181 T HA -0.170 4.182 4.350 0.002 0.000 0.268 181 T C 1.079 175.741 174.700 -0.063 0.000 1.035 181 T CA 1.320 63.367 62.100 -0.089 0.000 1.151 181 T CB -0.308 68.535 68.868 -0.041 0.000 0.862 181 T HN 0.155 nan 8.240 nan 0.000 0.438 182 N N 1.671 120.335 118.700 -0.059 0.000 2.408 182 N HA 0.073 4.815 4.740 0.002 0.000 0.257 182 N C 0.770 176.265 175.510 -0.025 0.000 1.064 182 N CA -0.280 52.772 53.050 0.003 0.000 0.952 182 N CB 1.504 40.052 38.487 0.101 0.000 1.093 182 N HN 0.362 nan 8.380 nan 0.000 0.490 183 E N 1.877 122.075 120.200 -0.003 0.000 2.274 183 E HA -0.121 4.230 4.350 0.002 0.000 0.194 183 E C -0.245 176.390 176.600 0.058 0.000 0.996 183 E CA 0.785 57.187 56.400 0.003 0.000 0.840 183 E CB -0.152 29.552 29.700 0.006 0.000 0.772 183 E HN 0.541 nan 8.360 nan 0.000 0.491 184 D N -0.248 120.203 120.400 0.086 0.000 2.359 184 D HA 0.023 4.664 4.640 0.002 0.000 0.250 184 D C 0.129 176.548 176.300 0.198 0.000 1.264 184 D CA -0.276 53.803 54.000 0.132 0.000 0.911 184 D CB -0.035 40.829 40.800 0.107 0.000 1.056 184 D HN 0.115 nan 8.370 nan 0.000 0.499 185 F N 4.296 124.319 119.950 0.121 0.000 2.095 185 F HA -0.216 4.312 4.527 0.001 0.000 0.298 185 F C 1.595 177.548 175.800 0.254 0.000 1.104 185 F CA 1.740 59.872 58.000 0.219 0.000 1.232 185 F CB -0.295 38.801 39.000 0.162 0.000 0.987 185 F HN 0.456 nan 8.300 nan 0.000 0.475 186 N N -0.300 118.569 118.700 0.280 0.000 2.036 186 N HA -0.250 4.491 4.740 0.002 0.000 0.195 186 N C 1.993 177.494 175.510 -0.015 0.000 1.037 186 N CA 1.898 55.028 53.050 0.134 0.000 0.855 186 N CB -0.327 38.251 38.487 0.151 0.000 1.033 186 N HN 0.421 nan 8.380 nan 0.000 0.423 187 S N -0.170 115.550 115.700 0.033 0.000 2.402 187 S HA -0.155 4.317 4.470 0.002 0.000 0.229 187 S C 1.659 176.236 174.600 -0.039 0.000 1.021 187 S CA 0.525 58.733 58.200 0.012 0.000 0.974 187 S CB -0.738 62.496 63.200 0.057 0.000 0.800 187 S HN 0.579 nan 8.310 nan 0.000 0.484 188 W N 2.514 123.725 121.300 -0.148 0.000 2.354 188 W HA -0.059 4.604 4.660 0.004 0.000 0.315 188 W C 2.695 179.081 176.519 -0.223 0.000 1.206 188 W CA 1.552 58.779 57.345 -0.196 0.000 1.290 188 W CB -0.941 28.348 29.460 -0.284 0.000 1.152 188 W HN 0.320 nan 8.180 nan 0.000 0.489 189 S N 0.388 115.572 115.700 -0.859 0.000 2.370 189 S HA -0.282 4.189 4.470 0.002 0.000 0.226 189 S C 2.109 176.435 174.600 -0.457 0.000 1.033 189 S CA 1.922 59.537 58.200 -0.975 0.000 1.011 189 S CB -0.721 62.069 63.200 -0.683 0.000 0.852 189 S HN 0.388 nan 8.310 nan 0.000 0.457 190 K N 0.231 120.459 120.400 -0.287 0.000 2.032 190 K HA -0.127 4.194 4.320 0.002 0.000 0.209 190 K C 1.940 178.518 176.600 -0.037 0.000 1.048 190 K CA 1.701 57.904 56.287 -0.140 0.000 0.927 190 K CB -0.148 32.311 32.500 -0.069 0.000 0.712 190 K HN 0.325 nan 8.250 nan 0.000 0.441 191 E N -0.166 119.968 120.200 -0.109 0.000 2.158 191 E HA -0.135 4.217 4.350 0.002 0.000 0.191 191 E C 1.719 178.277 176.600 -0.069 0.000 0.982 191 E CA 0.613 56.981 56.400 -0.053 0.000 0.823 191 E CB -0.279 29.390 29.700 -0.052 0.000 0.766 191 E HN 0.322 nan 8.360 nan 0.000 0.468 192 F N 1.762 121.442 119.950 -0.450 0.000 2.113 192 F HA -0.077 4.452 4.527 0.003 0.000 0.297 192 F C 2.206 178.020 175.800 0.024 0.000 1.103 192 F CA 1.458 59.214 58.000 -0.407 0.000 1.248 192 F CB -0.213 38.116 39.000 -1.117 0.000 0.999 192 F HN -0.011 nan 8.300 nan 0.000 0.475 193 A N 0.499 123.417 122.820 0.164 0.000 1.930 193 A HA -0.150 4.172 4.320 0.002 0.000 0.217 193 A C 2.354 180.230 177.584 0.486 0.000 1.175 193 A CA 1.458 53.763 52.037 0.446 0.000 0.627 193 A CB -0.829 18.394 19.000 0.373 0.000 0.815 193 A HN 0.467 nan 8.150 nan 0.000 0.443 194 R N 0.580 121.320 120.500 0.399 0.000 2.083 194 R HA -0.171 4.171 4.340 0.002 0.000 0.237 194 R C 2.501 178.843 176.300 0.070 0.000 1.137 194 R CA 2.308 58.592 56.100 0.307 0.000 0.951 194 R CB -0.374 30.052 30.300 0.209 0.000 0.851 194 R HN 0.633 nan 8.270 nan 0.000 0.434 195 S N -0.344 115.336 115.700 -0.033 0.000 2.368 195 S HA -0.151 4.320 4.470 0.002 0.000 0.225 195 S C 1.926 176.403 174.600 -0.205 0.000 1.030 195 S CA 1.218 59.310 58.200 -0.180 0.000 0.999 195 S CB -0.678 62.342 63.200 -0.300 0.000 0.844 195 S HN 0.386 nan 8.310 nan 0.000 0.459 196 F N 2.343 122.267 119.950 -0.043 0.000 2.186 196 F HA 0.154 4.682 4.527 0.002 0.000 0.299 196 F C 2.909 178.698 175.800 -0.017 0.000 1.090 196 F CA 0.798 58.796 58.000 -0.004 0.000 1.307 196 F CB -0.630 38.445 39.000 0.125 0.000 1.019 196 F HN 0.329 nan 8.300 nan 0.000 0.489 197 A N -0.241 122.699 122.820 0.200 0.000 1.898 197 A HA -0.199 4.122 4.320 0.002 0.000 0.216 197 A C 2.081 179.639 177.584 -0.044 0.000 1.181 197 A CA 1.677 53.758 52.037 0.073 0.000 0.620 197 A CB -0.553 18.532 19.000 0.141 0.000 0.819 197 A HN 0.191 nan 8.150 nan 0.000 0.442 198 K N -0.055 120.301 120.400 -0.074 0.000 2.063 198 K HA -0.096 4.226 4.320 0.002 0.000 0.208 198 K C 1.929 178.495 176.600 -0.056 0.000 1.048 198 K CA 2.380 58.608 56.287 -0.098 0.000 0.928 198 K CB -1.069 31.364 32.500 -0.113 0.000 0.713 198 K HN 0.399 nan 8.250 nan 0.000 0.442 199 T N 0.376 114.902 114.554 -0.047 0.000 2.746 199 T HA -0.097 4.255 4.350 0.002 0.000 0.267 199 T C 1.786 176.476 174.700 -0.018 0.000 1.039 199 T CA 1.445 63.527 62.100 -0.030 0.000 1.142 199 T CB -0.500 68.345 68.868 -0.038 0.000 0.866 199 T HN 0.381 nan 8.240 nan 0.000 0.444 200 A N 1.639 124.447 122.820 -0.021 0.000 1.908 200 A HA -0.146 4.175 4.320 0.002 0.000 0.218 200 A C 2.226 179.763 177.584 -0.079 0.000 1.181 200 A CA 2.001 54.003 52.037 -0.059 0.000 0.627 200 A CB -0.559 18.387 19.000 -0.091 0.000 0.818 200 A HN 0.482 nan 8.150 nan 0.000 0.445 201 K N -0.596 119.768 120.400 -0.059 0.000 2.057 201 K HA -0.208 4.113 4.320 0.002 0.000 0.207 201 K C 1.322 177.979 176.600 0.095 0.000 1.049 201 K CA 1.704 57.977 56.287 -0.022 0.000 0.931 201 K CB -0.238 32.252 32.500 -0.017 0.000 0.714 201 K HN 0.372 nan 8.250 nan 0.000 0.440 202 D N 1.014 121.463 120.400 0.081 0.000 2.117 202 D HA -0.162 4.479 4.640 0.002 0.000 0.197 202 D C 1.958 178.316 176.300 0.097 0.000 0.987 202 D CA 0.946 55.020 54.000 0.123 0.000 0.829 202 D CB -0.148 40.688 40.800 0.060 0.000 0.961 202 D HN 0.243 nan 8.370 nan 0.000 0.460 203 L N -0.122 121.119 121.223 0.030 0.000 2.131 203 L HA -0.209 4.133 4.340 0.002 0.000 0.210 203 L C 2.407 179.176 176.870 -0.169 0.000 1.092 203 L CA 0.888 55.728 54.840 0.001 0.000 0.759 203 L CB -0.435 41.590 42.059 -0.057 0.000 0.903 203 L HN 0.098 nan 8.230 nan 0.000 0.435 204 Y N -0.163 119.921 120.300 -0.361 0.000 2.145 204 Y HA -0.315 4.236 4.550 0.002 0.000 0.286 204 Y C 2.370 177.944 175.900 -0.544 0.000 1.145 204 Y CA 1.597 59.302 58.100 -0.657 0.000 1.148 204 Y CB -0.578 37.343 38.460 -0.898 0.000 0.981 204 Y HN 0.041 nan 8.280 nan 0.000 0.507 205 Y N -0.062 120.051 120.300 -0.312 0.000 2.242 205 Y HA -0.205 4.346 4.550 0.002 0.000 0.291 205 Y C 2.965 178.697 175.900 -0.281 0.000 1.137 205 Y CA 1.586 59.509 58.100 -0.294 0.000 1.181 205 Y CB -0.436 37.975 38.460 -0.082 0.000 0.989 205 Y HN 0.311 nan 8.280 nan 0.000 0.527 206 S N -1.577 114.086 115.700 -0.061 0.000 2.421 206 S HA -0.064 4.408 4.470 0.002 0.000 0.224 206 S C 1.048 175.459 174.600 -0.314 0.000 1.035 206 S CA 1.270 59.387 58.200 -0.138 0.000 0.953 206 S CB -0.248 62.947 63.200 -0.008 0.000 0.810 206 S HN 0.518 nan 8.310 nan 0.000 0.497 207 H N -0.194 118.797 119.070 -0.130 0.000 3.583 207 H HA 0.595 5.152 4.556 0.003 0.000 0.251 207 H C 1.737 176.990 175.328 -0.125 0.000 1.060 207 H CA 0.345 56.358 56.048 -0.057 0.000 1.159 207 H CB 0.413 30.225 29.762 0.084 0.000 1.496 207 H HN 0.486 nan 8.280 nan 0.000 0.540 208 A N 0.804 123.428 122.820 -0.328 0.000 2.308 208 A HA 0.089 4.411 4.320 0.002 0.000 0.217 208 A C 0.691 177.856 177.584 -0.700 0.000 1.216 208 A CA -0.094 51.477 52.037 -0.778 0.000 0.864 208 A CB -0.725 17.524 19.000 -1.252 0.000 0.902 208 A HN 0.563 nan 8.150 nan 0.000 0.499 209 N N -2.003 116.340 118.700 -0.596 0.000 2.381 209 N HA 0.201 4.942 4.740 0.002 0.000 0.254 209 N C 0.529 176.160 175.510 0.203 0.000 1.264 209 N CA -0.401 52.385 53.050 -0.440 0.000 0.942 209 N CB 0.145 38.132 38.487 -0.834 0.000 1.190 209 N HN -0.087 nan 8.380 nan 0.000 0.495 210 M N -0.087 119.669 119.600 0.260 0.000 2.446 210 M HA 0.012 4.494 4.480 0.002 0.000 0.263 210 M C 0.896 177.279 176.300 0.138 0.000 1.066 210 M CA 1.047 56.532 55.300 0.310 0.000 1.087 210 M CB -1.139 31.614 32.600 0.254 0.000 1.406 210 M HN 0.699 nan 8.290 nan 0.000 0.459 211 S N -1.385 114.357 115.700 0.070 0.000 2.575 211 S HA 0.107 4.579 4.470 0.002 0.000 0.215 211 S C 0.683 175.282 174.600 -0.000 0.000 0.966 211 S CA -0.359 57.851 58.200 0.016 0.000 0.911 211 S CB -0.068 63.127 63.200 -0.008 0.000 0.780 211 S HN 0.415 nan 8.310 nan 0.000 0.514 212 C N 2.158 121.484 119.300 0.043 0.000 2.328 212 C HA 0.703 5.165 4.460 0.002 0.000 0.378 212 C C 1.224 176.179 174.990 -0.058 0.000 1.249 212 C CA -1.079 57.960 59.018 0.035 0.000 2.204 212 C CB 1.038 28.861 27.740 0.138 0.000 2.218 212 C HN 0.540 nan 8.230 nan 0.000 0.564 213 S N -0.306 115.381 115.700 -0.021 0.000 2.693 213 S HA 0.207 4.678 4.470 0.002 0.000 0.276 213 S C 0.460 175.024 174.600 -0.060 0.000 1.192 213 S CA -0.474 57.703 58.200 -0.039 0.000 0.994 213 S CB 0.323 63.556 63.200 0.055 0.000 1.012 213 S HN 0.919 nan 8.310 nan 0.000 0.550 214 W N 1.150 122.340 121.300 -0.184 0.000 2.335 214 W HA -0.147 4.514 4.660 0.003 0.000 0.311 214 W C 1.394 177.985 176.519 0.120 0.000 1.213 214 W CA 2.050 59.333 57.345 -0.103 0.000 1.274 214 W CB -0.329 29.123 29.460 -0.014 0.000 1.148 214 W HN 0.767 nan 8.180 nan 0.000 0.498 215 D N -0.056 120.648 120.400 0.506 0.000 2.178 215 D HA -0.184 4.458 4.640 0.002 0.000 0.201 215 D C 1.833 178.317 176.300 0.307 0.000 0.980 215 D CA 1.712 55.978 54.000 0.444 0.000 0.842 215 D CB -0.420 40.597 40.800 0.362 0.000 0.948 215 D HN 0.446 nan 8.370 nan 0.000 0.472 216 E N -0.514 119.855 120.200 0.281 0.000 2.107 216 E HA -0.137 4.215 4.350 0.002 0.000 0.191 216 E C 1.951 178.802 176.600 0.419 0.000 0.982 216 E CA 0.434 57.059 56.400 0.376 0.000 0.809 216 E CB -0.032 29.850 29.700 0.303 0.000 0.756 216 E HN 0.306 nan 8.360 nan 0.000 0.459 217 W N 1.522 122.801 121.300 -0.036 0.000 2.358 217 W HA -0.140 4.522 4.660 0.003 0.000 0.303 217 W C 2.037 178.518 176.519 -0.064 0.000 1.208 217 W CA 1.106 58.361 57.345 -0.149 0.000 1.274 217 W CB -0.899 28.132 29.460 -0.714 0.000 1.138 217 W HN 0.144 nan 8.180 nan 0.000 0.515 218 D N -1.454 119.041 120.400 0.157 0.000 2.123 218 D HA -0.285 4.357 4.640 0.002 0.000 0.196 218 D C 2.037 178.480 176.300 0.239 0.000 0.992 218 D CA 1.569 55.732 54.000 0.272 0.000 0.833 218 D CB -0.598 40.259 40.800 0.095 0.000 0.954 218 D HN 0.176 nan 8.370 nan 0.000 0.455 219 Y N 0.579 120.939 120.300 0.100 0.000 2.200 219 Y HA -0.054 4.497 4.550 0.003 0.000 0.290 219 Y C 2.175 178.022 175.900 -0.088 0.000 1.137 219 Y CA 1.887 59.983 58.100 -0.007 0.000 1.163 219 Y CB -0.611 37.806 38.460 -0.071 0.000 0.988 219 Y HN 0.031 nan 8.280 nan 0.000 0.518 220 A N 0.671 123.508 122.820 0.028 0.000 1.883 220 A HA -0.161 4.160 4.320 0.002 0.000 0.217 220 A C 2.426 180.020 177.584 0.017 0.000 1.186 220 A CA 2.135 54.158 52.037 -0.024 0.000 0.624 220 A CB -1.565 17.466 19.000 0.053 0.000 0.822 220 A HN 0.616 nan 8.150 nan 0.000 0.444 221 A N -0.365 122.488 122.820 0.055 0.000 1.902 221 A HA -0.160 4.161 4.320 0.002 0.000 0.217 221 A C 2.159 179.289 177.584 -0.756 0.000 1.181 221 A CA 1.985 53.857 52.037 -0.275 0.000 0.623 221 A CB -0.479 18.265 19.000 -0.425 0.000 0.818 221 A HN 0.559 nan 8.150 nan 0.000 0.443 222 K N -0.168 119.776 120.400 -0.760 0.000 2.009 222 K HA -0.127 4.195 4.320 0.002 0.000 0.210 222 K C 1.861 178.228 176.600 -0.388 0.000 1.049 222 K CA 1.951 57.895 56.287 -0.571 0.000 0.929 222 K CB -0.323 32.082 32.500 -0.157 0.000 0.714 222 K HN 0.247 nan 8.250 nan 0.000 0.440 223 V N 1.226 120.876 119.914 -0.439 0.000 2.307 223 V HA -0.196 3.925 4.120 0.002 0.000 0.245 223 V C 2.502 178.488 176.094 -0.180 0.000 1.045 223 V CA 1.888 63.975 62.300 -0.356 0.000 1.024 223 V CB -0.710 30.799 31.823 -0.525 0.000 0.651 223 V HN 0.496 nan 8.190 nan 0.000 0.449 224 A N -0.215 122.537 122.820 -0.114 0.000 1.902 224 A HA -0.149 4.173 4.320 0.002 0.000 0.217 224 A C 2.230 179.843 177.584 0.048 0.000 1.181 224 A CA 1.777 53.854 52.037 0.067 0.000 0.623 224 A CB -0.543 18.621 19.000 0.273 0.000 0.818 224 A HN 0.493 nan 8.150 nan 0.000 0.443 225 L N -0.945 120.168 121.223 -0.184 0.000 2.093 225 L HA -0.153 4.188 4.340 0.002 0.000 0.208 225 L C 3.087 179.834 176.870 -0.204 0.000 1.085 225 L CA 0.926 55.542 54.840 -0.374 0.000 0.755 225 L CB -0.472 41.232 42.059 -0.591 0.000 0.904 225 L HN 0.442 nan 8.230 nan 0.000 0.435 226 A N 0.193 122.924 122.820 -0.149 0.000 1.902 226 A HA -0.205 4.116 4.320 0.002 0.000 0.217 226 A C 2.024 179.590 177.584 -0.030 0.000 1.181 226 A CA 1.871 53.859 52.037 -0.081 0.000 0.623 226 A CB -0.522 18.431 19.000 -0.078 0.000 0.818 226 A HN 0.406 nan 8.150 nan 0.000 0.443 227 N N 0.310 119.015 118.700 0.008 0.000 2.188 227 N HA -0.079 4.662 4.740 0.002 0.000 0.184 227 N C 1.932 177.451 175.510 0.015 0.000 1.018 227 N CA 1.515 54.636 53.050 0.118 0.000 0.858 227 N CB -0.477 38.161 38.487 0.252 0.000 0.989 227 N HN 0.422 nan 8.380 nan 0.000 0.426 228 S N 1.127 116.826 115.700 -0.002 0.000 2.368 228 S HA -0.133 4.339 4.470 0.002 0.000 0.225 228 S C 1.883 176.556 174.600 0.121 0.000 1.030 228 S CA 1.036 59.244 58.200 0.014 0.000 0.999 228 S CB -0.193 62.986 63.200 -0.034 0.000 0.844 228 S HN 0.438 nan 8.310 nan 0.000 0.459 229 Q N 0.739 120.553 119.800 0.023 0.000 2.079 229 Q HA -0.059 4.283 4.340 0.002 0.000 0.200 229 Q C 2.172 178.225 176.000 0.088 0.000 0.974 229 Q CA 1.107 56.936 55.803 0.043 0.000 0.840 229 Q CB -0.143 28.590 28.738 -0.008 0.000 0.898 229 Q HN 0.478 nan 8.270 nan 0.000 0.430 230 K N -0.036 120.397 120.400 0.056 0.000 2.057 230 K HA -0.081 4.240 4.320 0.002 0.000 0.206 230 K C 2.152 178.869 176.600 0.195 0.000 1.050 230 K CA 1.171 57.503 56.287 0.076 0.000 0.935 230 K CB -0.292 32.182 32.500 -0.043 0.000 0.715 230 K HN 0.254 nan 8.250 nan 0.000 0.439 231 G N 0.780 109.553 108.800 -0.044 0.000 2.422 231 G HA2 -0.225 3.737 3.960 0.002 0.000 0.218 231 G HA3 -0.225 3.737 3.960 0.002 0.000 0.218 231 G C 1.478 176.380 174.900 0.004 0.000 1.146 231 G CA 1.154 46.089 45.100 -0.275 0.000 0.769 231 G HN 0.197 nan 8.290 nan 0.000 0.547 232 T N 0.593 115.247 114.554 0.166 0.000 2.746 232 T HA -0.140 4.211 4.350 0.002 0.000 0.267 232 T C 2.654 177.508 174.700 0.255 0.000 1.039 232 T CA 1.621 63.859 62.100 0.230 0.000 1.142 232 T CB -0.283 68.724 68.868 0.231 0.000 0.866 232 T HN 0.340 nan 8.240 nan 0.000 0.444 233 S N 0.516 116.375 115.700 0.265 0.000 2.382 233 S HA -0.041 4.431 4.470 0.002 0.000 0.228 233 S C 2.378 177.225 174.600 0.410 0.000 1.027 233 S CA 1.624 60.021 58.200 0.328 0.000 0.991 233 S CB -0.806 62.611 63.200 0.362 0.000 0.823 233 S HN 0.587 nan 8.310 nan 0.000 0.469 234 G N -0.782 108.245 108.800 0.378 0.000 2.422 234 G HA2 -0.160 3.801 3.960 0.002 0.000 0.218 234 G HA3 -0.160 3.801 3.960 0.002 0.000 0.218 234 G C 1.186 176.127 174.900 0.068 0.000 1.146 234 G CA 0.822 46.038 45.100 0.192 0.000 0.769 234 G HN 0.612 nan 8.290 nan 0.000 0.547 235 Y N 0.471 120.860 120.300 0.148 0.000 2.200 235 Y HA 0.040 4.592 4.550 0.003 0.000 0.290 235 Y C 2.765 178.775 175.900 0.183 0.000 1.137 235 Y CA 0.767 58.972 58.100 0.176 0.000 1.163 235 Y CB -0.035 38.492 38.460 0.113 0.000 0.988 235 Y HN 0.110 nan 8.280 nan 0.000 0.518 236 I N -1.332 119.433 120.570 0.326 0.000 2.226 236 I HA -0.363 3.808 4.170 0.002 0.000 0.245 236 I C 2.144 178.424 176.117 0.271 0.000 1.100 236 I CA 1.578 63.029 61.300 0.253 0.000 1.374 236 I CB -0.473 37.648 38.000 0.202 0.000 1.057 236 I HN 0.236 nan 8.210 nan 0.000 0.413 237 Y N 1.859 122.251 120.300 0.152 0.000 2.181 237 Y HA -0.287 4.264 4.550 0.002 0.000 0.288 237 Y C 2.709 178.635 175.900 0.042 0.000 1.146 237 Y CA 1.751 59.914 58.100 0.105 0.000 1.164 237 Y CB -0.273 38.274 38.460 0.144 0.000 0.982 237 Y HN -0.032 nan 8.280 nan 0.000 0.515 238 R N 0.001 120.469 120.500 -0.054 0.000 2.081 238 R HA -0.205 4.136 4.340 0.002 0.000 0.235 238 R C 2.107 178.356 176.300 -0.085 0.000 1.131 238 R CA 1.980 57.923 56.100 -0.262 0.000 0.960 238 R CB -1.458 28.583 30.300 -0.432 0.000 0.856 238 R HN 0.432 nan 8.270 nan 0.000 0.436 239 F N 0.528 120.427 119.950 -0.086 0.000 2.102 239 F HA -0.116 4.413 4.527 0.004 0.000 0.298 239 F C 1.693 177.321 175.800 -0.286 0.000 1.105 239 F CA 1.674 59.583 58.000 -0.151 0.000 1.239 239 F CB -0.309 38.623 39.000 -0.114 0.000 0.991 239 F HN 0.020 nan 8.300 nan 0.000 0.474 240 L N -0.613 120.469 121.223 -0.235 0.000 2.042 240 L HA -0.296 4.046 4.340 0.002 0.000 0.210 240 L C 2.650 179.222 176.870 -0.497 0.000 1.076 240 L CA 1.583 56.182 54.840 -0.401 0.000 0.749 240 L CB -1.128 40.795 42.059 -0.226 0.000 0.893 240 L HN 0.273 nan 8.230 nan 0.000 0.432 241 H N -0.355 118.433 119.070 -0.471 0.000 2.389 241 H HA -0.136 4.421 4.556 0.001 0.000 0.299 241 H C 1.760 176.877 175.328 -0.352 0.000 1.081 241 H CA 1.452 57.246 56.048 -0.423 0.000 1.345 241 H CB 0.158 29.614 29.762 -0.512 0.000 1.393 241 H HN 0.378 nan 8.280 nan 0.000 0.520 242 D N 0.408 120.635 120.400 -0.289 0.000 2.144 242 D HA -0.111 4.531 4.640 0.002 0.000 0.200 242 D C 2.174 178.271 176.300 -0.339 0.000 0.978 242 D CA 1.038 54.874 54.000 -0.273 0.000 0.833 242 D CB 0.021 40.672 40.800 -0.249 0.000 0.961 242 D HN 0.343 nan 8.370 nan 0.000 0.470 243 V N -2.331 117.255 119.914 -0.546 0.000 3.541 243 V HA 0.136 4.258 4.120 0.002 0.000 0.267 243 V C 1.758 177.705 176.094 -0.245 0.000 1.213 243 V CA 0.735 62.755 62.300 -0.467 0.000 1.149 243 V CB 0.501 31.764 31.823 -0.934 0.000 0.822 243 V HN -0.084 nan 8.190 nan 0.000 0.462 244 S N 0.157 115.693 115.700 -0.275 0.000 2.517 244 S HA 0.154 4.626 4.470 0.002 0.000 0.228 244 S C 0.358 174.866 174.600 -0.153 0.000 1.060 244 S CA 0.218 58.303 58.200 -0.193 0.000 0.937 244 S CB -0.060 62.971 63.200 -0.282 0.000 0.840 244 S HN 0.596 nan 8.310 nan 0.000 0.546 245 D N 2.651 122.945 120.400 -0.175 0.000 2.367 245 D HA 0.289 4.930 4.640 0.002 0.000 0.255 245 D C 0.588 176.841 176.300 -0.077 0.000 1.300 245 D CA 0.043 53.980 54.000 -0.104 0.000 0.959 245 D CB 0.231 40.991 40.800 -0.067 0.000 1.064 245 D HN 0.318 nan 8.370 nan 0.000 0.509 246 G N 2.570 111.337 108.800 -0.056 0.000 3.266 246 G HA2 -0.148 3.814 3.960 0.002 0.000 0.238 246 G HA3 -0.148 3.814 3.960 0.002 0.000 0.238 246 G C 0.474 175.359 174.900 -0.025 0.000 1.076 246 G CA -0.351 44.728 45.100 -0.036 0.000 1.804 246 G HN 0.243 nan 8.290 nan 0.000 0.600 247 K N 0.798 121.181 120.400 -0.029 0.000 2.378 247 K HA 0.072 4.394 4.320 0.002 0.000 0.288 247 K C 0.798 177.393 176.600 -0.009 0.000 1.057 247 K CA -0.346 55.931 56.287 -0.017 0.000 0.971 247 K CB 0.953 33.441 32.500 -0.020 0.000 0.975 247 K HN 0.171 nan 8.250 nan 0.000 0.475 248 D N 1.865 122.264 120.400 -0.000 0.000 2.799 248 D HA -0.346 4.296 4.640 0.002 0.000 0.309 248 D C 0.993 177.301 176.300 0.013 0.000 1.223 248 D CA 3.372 57.376 54.000 0.008 0.000 1.133 248 D CB 0.169 40.976 40.800 0.012 0.000 1.548 248 D HN 0.686 nan 8.370 nan 0.000 0.547 249 S N -4.749 110.962 115.700 0.018 0.000 1.409 249 S HA 0.004 4.476 4.470 0.002 0.000 0.128 249 S C 0.178 174.797 174.600 0.032 0.000 0.536 249 S CA 0.724 58.940 58.200 0.026 0.000 1.628 249 S CB -0.593 62.625 63.200 0.030 0.000 0.870 249 S HN 0.946 nan 8.310 nan 0.000 0.292 250 S N 0.659 116.376 115.700 0.029 0.000 3.740 250 S HA 0.073 4.544 4.470 0.002 0.000 0.713 250 S C 0.677 175.298 174.600 0.034 0.000 0.505 250 S CA 0.883 59.102 58.200 0.031 0.000 1.448 250 S CB -1.355 61.865 63.200 0.034 0.000 0.874 250 S HN 2.084 nan 8.310 nan 0.000 1.048 251 A N 3.970 126.809 122.820 0.032 0.000 2.206 251 A HA 0.158 4.479 4.320 0.002 0.000 0.211 251 A C 1.363 178.968 177.584 0.035 0.000 1.158 251 A CA 1.275 53.332 52.037 0.034 0.000 0.761 251 A CB -0.302 18.717 19.000 0.032 0.000 0.801 251 A HN 0.748 nan 8.150 nan 0.000 0.473 252 N N -0.414 118.306 118.700 0.034 0.000 2.251 252 N HA 0.121 4.862 4.740 0.002 0.000 0.217 252 N C -0.036 175.496 175.510 0.037 0.000 1.124 252 N CA 0.114 53.184 53.050 0.034 0.000 0.843 252 N CB 0.137 38.642 38.487 0.030 0.000 1.024 252 N HN 0.342 nan 8.380 nan 0.000 0.501 253 K N 0.865 121.289 120.400 0.041 0.000 2.276 253 K HA 0.167 4.488 4.320 0.002 0.000 0.283 253 K C -0.363 176.266 176.600 0.047 0.000 1.044 253 K CA -0.544 55.770 56.287 0.044 0.000 0.944 253 K CB 0.431 32.960 32.500 0.048 0.000 1.012 253 K HN 0.096 nan 8.250 nan 0.000 0.472 254 N N 1.453 120.182 118.700 0.048 0.000 2.395 254 N HA -0.010 4.731 4.740 0.002 0.000 0.246 254 N C -0.866 174.678 175.510 0.057 0.000 1.246 254 N CA 0.017 53.098 53.050 0.052 0.000 0.879 254 N CB 0.768 39.286 38.487 0.052 0.000 1.098 254 N HN 0.168 nan 8.380 nan 0.000 0.444 255 V N 3.122 123.074 119.914 0.064 0.000 2.328 255 V HA 0.216 4.337 4.120 0.002 0.000 0.278 255 V C 0.925 177.066 176.094 0.079 0.000 1.021 255 V CA -0.625 61.715 62.300 0.067 0.000 0.838 255 V CB 1.048 32.915 31.823 0.074 0.000 0.999 255 V HN 0.567 nan 8.190 nan 0.000 0.447 256 N N 3.561 122.303 118.700 0.070 0.000 2.356 256 N HA 0.077 4.819 4.740 0.002 0.000 0.178 256 N C 0.398 175.956 175.510 0.081 0.000 1.075 256 N CA 0.258 53.358 53.050 0.082 0.000 0.889 256 N CB 0.925 39.455 38.487 0.072 0.000 0.999 256 N HN 0.931 nan 8.380 nan 0.000 0.464 257 E N -0.297 119.929 120.200 0.043 0.000 2.390 257 E HA 0.394 4.745 4.350 0.002 0.000 0.280 257 E C -1.456 175.122 176.600 -0.037 0.000 0.992 257 E CA -0.675 55.721 56.400 -0.006 0.000 0.790 257 E CB 1.239 30.899 29.700 -0.066 0.000 1.248 257 E HN -0.161 nan 8.360 nan 0.000 0.447 258 L N 1.386 122.561 121.223 -0.079 0.000 2.334 258 L HA 0.686 5.028 4.340 0.002 0.000 0.273 258 L C -0.866 175.884 176.870 -0.200 0.000 1.013 258 L CA -1.375 53.419 54.840 -0.076 0.000 0.816 258 L CB 2.048 44.096 42.059 -0.018 0.000 1.278 258 L HN 0.426 nan 8.230 nan 0.000 0.431 259 V N 1.766 121.558 119.914 -0.203 0.000 2.531 259 V HA 0.671 4.792 4.120 0.002 0.000 0.301 259 V C -0.115 175.860 176.094 -0.198 0.000 1.034 259 V CA -0.557 61.565 62.300 -0.296 0.000 0.865 259 V CB 1.680 33.340 31.823 -0.272 0.000 0.995 259 V HN 0.839 nan 8.190 nan 0.000 0.424 260 A N 4.375 127.088 122.820 -0.178 0.000 2.317 260 A HA 0.747 5.068 4.320 0.002 0.000 0.327 260 A C -1.281 176.372 177.584 0.115 0.000 1.178 260 A CA -0.503 51.544 52.037 0.017 0.000 0.817 260 A CB 0.740 19.811 19.000 0.118 0.000 1.189 260 A HN 0.919 nan 8.150 nan 0.000 0.489 261 Y N 3.362 123.642 120.300 -0.033 0.000 2.388 261 Y HA 0.601 5.152 4.550 0.003 0.000 0.328 261 Y C -0.824 175.123 175.900 0.078 0.000 0.963 261 Y CA -0.720 57.353 58.100 -0.046 0.000 1.240 261 Y CB 0.740 39.118 38.460 -0.138 0.000 1.118 261 Y HN 0.546 nan 8.280 nan 0.000 0.484 262 I N 5.702 126.270 120.570 -0.003 0.000 2.354 262 I HA 0.264 4.435 4.170 0.002 0.000 0.292 262 I C -0.403 175.672 176.117 -0.070 0.000 0.989 262 I CA -0.535 60.803 61.300 0.064 0.000 1.188 262 I CB 1.872 40.074 38.000 0.337 0.000 1.342 262 I HN 0.514 nan 8.210 nan 0.000 0.457 263 T N 4.279 118.796 114.554 -0.062 0.000 2.753 263 T HA 0.242 4.594 4.350 0.002 0.000 0.297 263 T C 0.203 174.917 174.700 0.023 0.000 0.981 263 T CA -0.391 61.673 62.100 -0.061 0.000 0.956 263 T CB 0.817 69.643 68.868 -0.070 0.000 0.936 263 T HN 0.477 nan 8.240 nan 0.000 0.463 264 T N 3.041 117.643 114.554 0.080 0.000 2.910 264 T HA 0.452 4.804 4.350 0.002 0.000 0.293 264 T C 1.157 175.833 174.700 -0.040 0.000 1.015 264 T CA -0.467 61.681 62.100 0.080 0.000 1.094 264 T CB 0.824 69.847 68.868 0.258 0.000 0.968 264 T HN 0.710 nan 8.240 nan 0.000 0.521 265 G N 0.765 109.468 108.800 -0.161 0.000 2.614 265 G HA2 0.382 4.343 3.960 0.002 0.000 0.239 265 G HA3 0.382 4.343 3.960 0.002 0.000 0.239 265 G C 1.082 175.923 174.900 -0.097 0.000 1.240 265 G CA -0.349 44.651 45.100 -0.167 0.000 0.842 265 G HN 0.881 nan 8.290 nan 0.000 0.584 266 G N -0.092 108.664 108.800 -0.073 0.000 2.985 266 G HA2 0.154 4.116 3.960 0.002 0.000 0.209 266 G HA3 0.154 4.116 3.960 0.002 0.000 0.209 266 G C 0.501 175.381 174.900 -0.034 0.000 1.165 266 G CA -0.078 44.999 45.100 -0.038 0.000 0.776 266 G HN 0.590 nan 8.290 nan 0.000 0.541 267 E N 0.608 120.777 120.200 -0.052 0.000 2.398 267 E HA 0.259 4.611 4.350 0.002 0.000 0.263 267 E C 0.451 177.064 176.600 0.021 0.000 1.046 267 E CA -0.155 56.243 56.400 -0.003 0.000 0.908 267 E CB 0.888 30.602 29.700 0.024 0.000 0.963 267 E HN 0.178 nan 8.360 nan 0.000 0.431 268 K N 2.006 122.404 120.400 -0.003 0.000 2.489 268 K HA -0.108 4.214 4.320 0.002 0.000 0.278 268 K C -0.551 176.044 176.600 -0.008 0.000 1.000 268 K CA 0.358 56.551 56.287 -0.155 0.000 1.012 268 K CB 0.023 32.329 32.500 -0.325 0.000 0.903 268 K HN 0.671 nan 8.250 nan 0.000 0.485 269 Y N -0.195 120.216 120.300 0.185 0.000 4.936 269 Y HA -0.351 4.200 4.550 0.002 0.000 0.260 269 Y C 1.292 177.421 175.900 0.382 0.000 0.928 269 Y CA 0.485 58.741 58.100 0.261 0.000 1.869 269 Y CB -1.938 36.668 38.460 0.243 0.000 1.344 269 Y HN 0.728 nan 8.280 nan 0.000 0.521 270 A N 0.957 123.962 122.820 0.309 0.000 1.972 270 A HA 0.159 4.480 4.320 0.002 0.000 0.219 270 A C 1.882 179.578 177.584 0.187 0.000 1.169 270 A CA 1.353 53.417 52.037 0.044 0.000 0.635 270 A CB -0.859 18.035 19.000 -0.178 0.000 0.810 270 A HN 0.595 nan 8.150 nan 0.000 0.446 271 G N -1.741 107.223 108.800 0.273 0.000 2.572 271 G HA2 0.446 4.408 3.960 0.002 0.000 0.261 271 G HA3 0.446 4.408 3.960 0.002 0.000 0.261 271 G C -0.279 174.855 174.900 0.390 0.000 1.197 271 G CA 0.632 45.951 45.100 0.365 0.000 0.870 271 G HN 0.336 nan 8.290 nan 0.000 0.548 272 T N -1.206 113.554 114.554 0.343 0.000 2.900 272 T HA 0.421 4.773 4.350 0.002 0.000 0.303 272 T C -0.547 174.236 174.700 0.139 0.000 1.142 272 T CA -0.670 61.560 62.100 0.216 0.000 1.007 272 T CB 1.883 70.841 68.868 0.149 0.000 1.156 272 T HN 0.271 nan 8.240 nan 0.000 0.490 273 D N 1.557 122.027 120.400 0.117 0.000 2.398 273 D HA 0.225 4.867 4.640 0.002 0.000 0.210 273 D C -0.146 176.227 176.300 0.122 0.000 1.094 273 D CA -0.035 54.040 54.000 0.125 0.000 0.839 273 D CB 0.414 41.310 40.800 0.160 0.000 0.963 273 D HN 0.487 nan 8.370 nan 0.000 0.506 274 D N -0.108 120.314 120.400 0.037 0.000 2.358 274 D HA 0.036 4.677 4.640 0.002 0.000 0.244 274 D C 0.181 176.524 176.300 0.072 0.000 1.163 274 D CA -0.094 53.929 54.000 0.038 0.000 0.945 274 D CB 0.555 41.331 40.800 -0.041 0.000 1.152 274 D HN 0.045 nan 8.370 nan 0.000 0.451 275 Y N 0.403 120.723 120.300 0.034 0.000 2.511 275 Y HA 0.040 4.591 4.550 0.002 0.000 0.332 275 Y C 0.664 176.436 175.900 -0.213 0.000 1.177 275 Y CA 0.096 58.146 58.100 -0.082 0.000 1.422 275 Y CB 0.464 38.911 38.460 -0.023 0.000 1.271 275 Y HN -0.034 nan 8.280 nan 0.000 0.550 276 M N 4.791 124.193 119.600 -0.329 0.000 2.321 276 M HA 0.332 4.814 4.480 0.002 0.000 0.315 276 M C -1.462 174.644 176.300 -0.323 0.000 1.052 276 M CA -1.095 53.988 55.300 -0.362 0.000 0.936 276 M CB 1.408 33.483 32.600 -0.876 0.000 1.639 276 M HN 0.511 nan 8.290 nan 0.000 0.433 277 Y N 1.618 121.942 120.300 0.040 0.000 2.562 277 Y HA 0.691 5.243 4.550 0.002 0.000 0.343 277 Y C -0.869 175.099 175.900 0.113 0.000 1.025 277 Y CA -0.984 57.192 58.100 0.128 0.000 1.082 277 Y CB 2.086 40.647 38.460 0.168 0.000 1.264 277 Y HN 0.579 nan 8.280 nan 0.000 0.478 278 F N 0.657 120.645 119.950 0.063 0.000 2.547 278 F HA 0.846 5.374 4.527 0.002 0.000 0.316 278 F C -0.286 175.282 175.800 -0.386 0.000 1.121 278 F CA -0.466 57.358 58.000 -0.293 0.000 0.911 278 F CB 1.619 40.218 39.000 -0.669 0.000 1.179 278 F HN 0.568 nan 8.300 nan 0.000 0.443 279 G N 5.240 113.195 108.800 -1.409 0.000 2.694 279 G HA2 0.687 4.648 3.960 0.002 0.000 0.290 279 G HA3 0.687 4.648 3.960 0.002 0.000 0.290 279 G C -1.887 171.892 174.900 -1.868 0.000 1.386 279 G CA -0.862 43.375 45.100 -1.439 0.000 0.872 279 G HN 0.991 nan 8.290 nan 0.000 0.475 280 I N -2.477 117.451 120.570 -1.069 0.000 2.894 280 I HA 0.834 5.006 4.170 0.002 0.000 0.302 280 I C -1.358 174.705 176.117 -0.090 0.000 1.188 280 I CA -1.211 59.781 61.300 -0.514 0.000 1.014 280 I CB 2.774 40.723 38.000 -0.085 0.000 1.242 280 I HN 0.505 nan 8.210 nan 0.000 0.430 281 K N 3.227 123.690 120.400 0.105 0.000 2.397 281 K HA 0.563 4.884 4.320 0.002 0.000 0.253 281 K C -0.376 176.282 176.600 0.097 0.000 0.932 281 K CA -0.367 56.019 56.287 0.164 0.000 0.795 281 K CB 1.949 34.595 32.500 0.244 0.000 1.159 281 K HN 0.914 nan 8.250 nan 0.000 0.424 282 T N 0.399 114.998 114.554 0.074 0.000 2.824 282 T HA 0.235 4.587 4.350 0.002 0.000 0.277 282 T C 1.120 175.852 174.700 0.052 0.000 0.975 282 T CA -0.660 61.477 62.100 0.061 0.000 0.966 282 T CB 0.953 69.853 68.868 0.054 0.000 1.054 282 T HN 0.471 nan 8.240 nan 0.000 0.533 283 K N 0.470 120.897 120.400 0.045 0.000 2.063 283 K HA -0.110 4.212 4.320 0.002 0.000 0.208 283 K C 1.371 177.990 176.600 0.031 0.000 1.048 283 K CA 1.467 57.776 56.287 0.037 0.000 0.928 283 K CB -0.671 31.849 32.500 0.033 0.000 0.713 283 K HN 0.625 nan 8.250 nan 0.000 0.442 284 D N -0.410 120.009 120.400 0.031 0.000 2.371 284 D HA 0.029 4.670 4.640 0.002 0.000 0.234 284 D C 0.942 177.256 176.300 0.023 0.000 1.049 284 D CA 0.817 54.831 54.000 0.025 0.000 0.907 284 D CB -0.048 40.767 40.800 0.025 0.000 0.891 284 D HN 0.432 nan 8.370 nan 0.000 0.531 285 G N 0.389 109.206 108.800 0.028 0.000 2.184 285 G HA2 -0.351 3.611 3.960 0.002 0.000 0.264 285 G HA3 -0.351 3.611 3.960 0.002 0.000 0.264 285 G C 0.508 175.426 174.900 0.030 0.000 0.975 285 G CA 0.183 45.299 45.100 0.027 0.000 0.642 285 G HN 0.366 nan 8.290 nan 0.000 0.536 286 Q N 0.266 120.086 119.800 0.033 0.000 2.394 286 Q HA 0.656 4.998 4.340 0.002 0.000 0.248 286 Q C 0.366 176.391 176.000 0.041 0.000 0.992 286 Q CA 0.956 56.776 55.803 0.028 0.000 0.888 286 Q CB 0.975 29.728 28.738 0.025 0.000 1.257 286 Q HN 0.287 nan 8.270 nan 0.000 0.462 287 T N 2.424 116.993 114.554 0.025 0.000 2.912 287 T HA 0.539 4.890 4.350 0.002 0.000 0.299 287 T C -1.850 172.819 174.700 -0.052 0.000 1.052 287 T CA -0.566 61.559 62.100 0.042 0.000 0.996 287 T CB 1.030 69.957 68.868 0.098 0.000 1.070 287 T HN 0.582 nan 8.240 nan 0.000 0.465 288 Q N 2.700 122.417 119.800 -0.138 0.000 2.284 288 Q HA 0.481 4.822 4.340 0.002 0.000 0.269 288 Q C -1.689 173.975 176.000 -0.560 0.000 1.026 288 Q CA -0.597 54.961 55.803 -0.409 0.000 0.831 288 Q CB 1.879 30.272 28.738 -0.575 0.000 1.322 288 Q HN 0.729 nan 8.270 nan 0.000 0.419 289 E N 3.758 123.645 120.200 -0.521 0.000 2.248 289 E HA 0.440 4.792 4.350 0.002 0.000 0.267 289 E C -1.519 174.968 176.600 -0.189 0.000 0.877 289 E CA -0.563 55.687 56.400 -0.250 0.000 0.759 289 E CB 1.393 31.113 29.700 0.034 0.000 1.182 289 E HN 0.502 nan 8.360 nan 0.000 0.418 290 W N 2.129 123.475 121.300 0.077 0.000 2.819 290 W HA 0.294 4.955 4.660 0.002 0.000 0.337 290 W C -0.529 176.085 176.519 0.158 0.000 1.077 290 W CA -0.916 56.510 57.345 0.136 0.000 1.226 290 W CB 2.187 31.828 29.460 0.300 0.000 1.419 290 W HN 0.374 nan 8.180 nan 0.000 0.502 291 T N 3.695 118.364 114.554 0.191 0.000 2.851 291 T HA 0.229 4.580 4.350 0.002 0.000 0.298 291 T C 0.401 175.195 174.700 0.158 0.000 0.977 291 T CA -0.076 61.997 62.100 -0.044 0.000 1.126 291 T CB 0.367 69.114 68.868 -0.203 0.000 0.916 291 T HN 0.060 nan 8.240 nan 0.000 0.529 292 M N 3.848 123.483 119.600 0.057 0.000 2.105 292 M HA 0.340 4.821 4.480 0.002 0.000 0.350 292 M C -0.350 175.991 176.300 0.069 0.000 1.308 292 M CA -0.185 55.127 55.300 0.019 0.000 1.108 292 M CB 0.395 32.785 32.600 -0.350 0.000 1.622 292 M HN 0.533 nan 8.290 nan 0.000 0.468 293 D N 2.707 123.235 120.400 0.213 0.000 2.861 293 D HA 0.345 4.986 4.640 0.002 0.000 0.216 293 D C -1.367 174.985 176.300 0.087 0.000 1.323 293 D CA -0.369 53.711 54.000 0.132 0.000 0.917 293 D CB 1.310 42.154 40.800 0.073 0.000 1.582 293 D HN 0.407 nan 8.370 nan 0.000 0.576 294 N N 3.076 121.750 118.700 -0.044 0.000 2.518 294 N HA 0.435 5.177 4.740 0.002 0.000 0.284 294 N C -1.791 173.562 175.510 -0.262 0.000 1.230 294 N CA -1.592 51.302 53.050 -0.260 0.000 0.941 294 N CB 0.975 39.108 38.487 -0.589 0.000 1.219 294 N HN 0.181 nan 8.380 nan 0.000 0.560 295 P HA -0.032 nan 4.420 nan 0.000 0.215 295 P C 0.655 177.844 177.300 -0.185 0.000 1.153 295 P CA 1.163 64.146 63.100 -0.194 0.000 0.853 295 P CB 0.085 31.713 31.700 -0.119 0.000 0.788 296 G N -0.638 108.016 108.800 -0.243 0.000 2.666 296 G HA2 0.095 4.056 3.960 0.002 0.000 0.207 296 G HA3 0.095 4.056 3.960 0.002 0.000 0.207 296 G C -0.175 174.633 174.900 -0.153 0.000 1.481 296 G CA -0.373 44.621 45.100 -0.176 0.000 1.071 296 G HN 0.031 nan 8.290 nan 0.000 0.572 297 N N 1.779 120.407 118.700 -0.120 0.000 2.437 297 N HA 0.192 4.933 4.740 0.002 0.000 0.243 297 N C -0.814 174.633 175.510 -0.105 0.000 1.041 297 N CA -0.017 52.984 53.050 -0.083 0.000 0.940 297 N CB 1.025 39.490 38.487 -0.037 0.000 1.133 297 N HN 0.345 nan 8.380 nan 0.000 0.506 298 D N 0.978 121.302 120.400 -0.127 0.000 2.339 298 D HA 0.130 4.772 4.640 0.002 0.000 0.245 298 D C 0.485 176.708 176.300 -0.128 0.000 1.115 298 D CA 0.014 53.853 54.000 -0.268 0.000 0.917 298 D CB 1.038 41.628 40.800 -0.349 0.000 1.192 298 D HN 0.381 nan 8.370 nan 0.000 0.428 299 F N -0.693 119.282 119.950 0.041 0.000 2.891 299 F HA -0.262 4.266 4.527 0.002 0.000 0.272 299 F C 0.566 176.428 175.800 0.103 0.000 1.004 299 F CA 0.089 58.113 58.000 0.040 0.000 0.938 299 F CB -1.584 37.291 39.000 -0.208 0.000 0.939 299 F HN 0.214 nan 8.300 nan 0.000 0.833 300 M N -0.279 119.427 119.600 0.178 0.000 2.409 300 M HA 0.283 4.765 4.480 0.002 0.000 0.329 300 M C 0.825 177.215 176.300 0.151 0.000 1.180 300 M CA -0.524 54.864 55.300 0.147 0.000 1.053 300 M CB 1.438 34.082 32.600 0.074 0.000 1.586 300 M HN 0.093 nan 8.290 nan 0.000 0.461 301 T N 2.065 116.696 114.554 0.128 0.000 2.800 301 T HA 0.137 4.489 4.350 0.002 0.000 0.283 301 T C 1.069 175.806 174.700 0.062 0.000 0.999 301 T CA 1.600 63.753 62.100 0.088 0.000 1.176 301 T CB -0.087 68.813 68.868 0.054 0.000 0.973 301 T HN 1.026 nan 8.240 nan 0.000 0.519 302 G N 3.110 111.939 108.800 0.049 0.000 2.205 302 G HA2 -0.302 3.659 3.960 0.002 0.000 0.261 302 G HA3 -0.302 3.659 3.960 0.002 0.000 0.261 302 G C 0.410 175.344 174.900 0.056 0.000 0.980 302 G CA 0.222 45.346 45.100 0.041 0.000 0.632 302 G HN 1.206 nan 8.290 nan 0.000 0.533 303 S N -0.413 115.327 115.700 0.066 0.000 2.601 303 S HA 0.660 5.131 4.470 0.002 0.000 0.271 303 S C -0.128 174.484 174.600 0.020 0.000 1.305 303 S CA -0.212 58.019 58.200 0.052 0.000 1.022 303 S CB 1.738 64.956 63.200 0.030 0.000 0.940 303 S HN 0.452 nan 8.310 nan 0.000 0.525 304 Q N 1.488 121.289 119.800 0.001 0.000 2.381 304 Q HA 0.416 4.757 4.340 0.002 0.000 0.263 304 Q C -1.211 174.721 176.000 -0.114 0.000 1.030 304 Q CA -0.494 55.221 55.803 -0.148 0.000 0.772 304 Q CB 1.379 30.030 28.738 -0.144 0.000 1.232 304 Q HN 0.681 nan 8.270 nan 0.000 0.476 305 D N 1.076 121.374 120.400 -0.169 0.000 2.374 305 D HA 0.473 5.115 4.640 0.002 0.000 0.239 305 D C -0.572 175.591 176.300 -0.228 0.000 0.991 305 D CA -0.341 53.535 54.000 -0.206 0.000 0.960 305 D CB 2.320 42.897 40.800 -0.371 0.000 1.284 305 D HN 0.253 nan 8.370 nan 0.000 0.512 306 T N 0.761 115.039 114.554 -0.461 0.000 2.856 306 T HA 0.546 4.897 4.350 0.002 0.000 0.283 306 T C -1.025 173.118 174.700 -0.927 0.000 1.008 306 T CA -0.502 61.353 62.100 -0.410 0.000 0.997 306 T CB 0.751 69.466 68.868 -0.255 0.000 0.992 306 T HN 0.173 nan 8.240 nan 0.000 0.454 307 Y N 0.378 120.494 120.300 -0.306 0.000 2.433 307 Y HA 0.485 5.036 4.550 0.002 0.000 0.337 307 Y C 0.287 175.538 175.900 -1.081 0.000 1.026 307 Y CA -1.002 56.749 58.100 -0.581 0.000 1.037 307 Y CB 2.035 40.222 38.460 -0.455 0.000 1.245 307 Y HN 0.488 nan 8.280 nan 0.000 0.443 308 T N 4.207 118.199 114.554 -0.937 0.000 2.797 308 T HA 0.605 4.957 4.350 0.002 0.000 0.279 308 T C -1.042 172.949 174.700 -1.181 0.000 0.991 308 T CA -0.632 60.897 62.100 -0.951 0.000 0.979 308 T CB 0.289 68.849 68.868 -0.515 0.000 0.943 308 T HN 0.313 nan 8.240 nan 0.000 0.444 309 F N 2.335 121.914 119.950 -0.619 0.000 2.427 309 F HA 0.430 4.958 4.527 0.002 0.000 0.348 309 F C 0.701 176.190 175.800 -0.518 0.000 1.125 309 F CA -1.275 56.107 58.000 -1.030 0.000 0.989 309 F CB 1.278 39.133 39.000 -1.908 0.000 1.165 309 F HN 0.044 nan 8.300 nan 0.000 0.442 310 K N 4.108 124.512 120.400 0.005 0.000 2.276 310 K HA 0.367 4.689 4.320 0.002 0.000 0.285 310 K C -0.614 176.305 176.600 0.531 0.000 1.062 310 K CA -0.634 55.790 56.287 0.228 0.000 0.918 310 K CB 1.485 34.136 32.500 0.251 0.000 1.055 310 K HN 0.491 nan 8.250 nan 0.000 0.477 311 L N 3.082 124.555 121.223 0.417 0.000 2.397 311 L HA 0.103 4.445 4.340 0.002 0.000 0.271 311 L C 1.885 178.922 176.870 0.279 0.000 1.148 311 L CA 0.498 55.602 54.840 0.441 0.000 0.825 311 L CB 0.531 42.774 42.059 0.307 0.000 1.117 311 L HN 0.569 nan 8.230 nan 0.000 0.456 312 K N 0.989 121.512 120.400 0.205 0.000 2.025 312 K HA -0.118 4.204 4.320 0.002 0.000 0.207 312 K C 0.291 176.950 176.600 0.099 0.000 1.049 312 K CA 1.007 57.367 56.287 0.121 0.000 0.933 312 K CB 0.149 32.681 32.500 0.054 0.000 0.714 312 K HN 0.662 nan 8.250 nan 0.000 0.438 313 D N 1.421 121.879 120.400 0.096 0.000 2.365 313 D HA -0.014 4.627 4.640 0.002 0.000 0.237 313 D C 0.106 176.459 176.300 0.089 0.000 1.190 313 D CA -0.134 53.913 54.000 0.078 0.000 0.867 313 D CB 1.014 41.854 40.800 0.067 0.000 1.050 313 D HN 0.156 nan 8.370 nan 0.000 0.491 314 K N 2.611 123.057 120.400 0.077 0.000 2.504 314 K HA 0.073 4.394 4.320 0.002 0.000 0.199 314 K C -0.121 176.516 176.600 0.062 0.000 1.028 314 K CA -0.103 56.229 56.287 0.075 0.000 1.164 314 K CB 0.134 32.675 32.500 0.069 0.000 0.877 314 K HN 0.207 nan 8.250 nan 0.000 0.508 315 N N 0.914 119.649 118.700 0.058 0.000 2.184 315 N HA 0.159 4.901 4.740 0.002 0.000 0.206 315 N C 0.038 175.579 175.510 0.052 0.000 1.151 315 N CA -0.127 52.952 53.050 0.049 0.000 0.878 315 N CB 0.692 39.203 38.487 0.040 0.000 1.014 315 N HN 0.171 nan 8.380 nan 0.000 0.512 316 L N 1.167 122.427 121.223 0.062 0.000 2.397 316 L HA 0.198 4.539 4.340 0.002 0.000 0.271 316 L C 0.433 177.339 176.870 0.061 0.000 1.148 316 L CA -0.095 54.783 54.840 0.063 0.000 0.825 316 L CB 0.491 42.596 42.059 0.078 0.000 1.117 316 L HN -0.309 nan 8.230 nan 0.000 0.456 317 K N 1.199 121.632 120.400 0.055 0.000 2.118 317 K HA 0.230 4.551 4.320 0.002 0.000 0.254 317 K C 0.629 177.263 176.600 0.056 0.000 0.961 317 K CA -0.616 55.702 56.287 0.052 0.000 0.876 317 K CB 1.363 33.890 32.500 0.044 0.000 1.077 317 K HN 0.355 nan 8.250 nan 0.000 0.440 318 I N 1.505 122.108 120.570 0.055 0.000 2.248 318 I HA -0.290 3.881 4.170 0.002 0.000 0.248 318 I C 0.847 176.998 176.117 0.057 0.000 1.107 318 I CA 1.864 63.199 61.300 0.058 0.000 1.373 318 I CB -0.055 37.977 38.000 0.053 0.000 1.055 318 I HN 0.649 nan 8.210 nan 0.000 0.418 319 D N 0.316 120.746 120.400 0.050 0.000 2.310 319 D HA -0.147 4.494 4.640 0.002 0.000 0.212 319 D C 1.360 177.689 176.300 0.048 0.000 0.965 319 D CA 0.977 55.005 54.000 0.047 0.000 0.879 319 D CB -0.156 40.668 40.800 0.040 0.000 0.921 319 D HN 0.459 nan 8.370 nan 0.000 0.510 320 D N 0.396 120.826 120.400 0.050 0.000 2.312 320 D HA 0.008 4.650 4.640 0.002 0.000 0.211 320 D C 0.862 177.197 176.300 0.057 0.000 0.964 320 D CA 0.237 54.268 54.000 0.051 0.000 0.877 320 D CB 0.305 41.136 40.800 0.051 0.000 0.924 320 D HN 0.297 nan 8.370 nan 0.000 0.515 321 I N 1.781 122.389 120.570 0.064 0.000 2.278 321 I HA 0.021 4.192 4.170 0.002 0.000 0.296 321 I C 1.633 177.789 176.117 0.064 0.000 1.121 321 I CA -0.038 61.304 61.300 0.070 0.000 1.267 321 I CB 0.940 38.990 38.000 0.084 0.000 1.447 321 I HN -0.120 nan 8.210 nan 0.000 0.509 322 Q N 5.191 125.029 119.800 0.064 0.000 2.062 322 Q HA -0.021 4.321 4.340 0.002 0.000 0.196 322 Q C 0.010 176.053 176.000 0.072 0.000 0.967 322 Q CA 1.180 57.020 55.803 0.062 0.000 0.832 322 Q CB 0.399 29.171 28.738 0.057 0.000 0.899 322 Q HN 0.687 nan 8.270 nan 0.000 0.442 323 N N -0.384 118.373 118.700 0.095 0.000 2.272 323 N HA 0.500 5.242 4.740 0.002 0.000 0.305 323 N C -1.468 174.088 175.510 0.077 0.000 1.103 323 N CA -0.344 52.786 53.050 0.133 0.000 0.791 323 N CB 1.970 40.592 38.487 0.225 0.000 1.356 323 N HN 0.004 nan 8.380 nan 0.000 0.486 324 M N 1.417 121.044 119.600 0.045 0.000 2.433 324 M HA 0.555 5.037 4.480 0.002 0.000 0.290 324 M C -1.797 174.450 176.300 -0.088 0.000 1.173 324 M CA -0.669 54.488 55.300 -0.239 0.000 0.905 324 M CB 2.092 34.589 32.600 -0.172 0.000 1.692 324 M HN 0.791 nan 8.290 nan 0.000 0.462 325 W N 2.756 123.806 121.300 -0.416 0.000 3.005 325 W HA 0.819 5.481 4.660 0.003 0.000 0.343 325 W C -2.351 173.987 176.519 -0.302 0.000 1.243 325 W CA -1.076 56.127 57.345 -0.236 0.000 1.186 325 W CB 0.350 29.722 29.460 -0.147 0.000 1.453 325 W HN 0.668 nan 8.180 nan 0.000 0.575 326 I N 0.401 121.123 120.570 0.254 0.000 2.689 326 I HA 0.811 4.982 4.170 0.002 0.000 0.299 326 I C -0.644 175.706 176.117 0.388 0.000 1.059 326 I CA -1.478 59.960 61.300 0.229 0.000 1.055 326 I CB 2.277 40.394 38.000 0.196 0.000 1.243 326 I HN 0.765 nan 8.210 nan 0.000 0.425 327 R N 3.836 124.555 120.500 0.364 0.000 2.673 327 R HA 0.534 4.875 4.340 0.002 0.000 0.281 327 R C -1.579 174.899 176.300 0.298 0.000 0.991 327 R CA -0.839 55.443 56.100 0.303 0.000 0.896 327 R CB 2.438 32.888 30.300 0.250 0.000 1.201 327 R HN 0.849 nan 8.270 nan 0.000 0.457 328 K N 1.502 122.025 120.400 0.205 0.000 2.207 328 K HA 0.388 4.709 4.320 0.002 0.000 0.255 328 K C -1.492 175.225 176.600 0.195 0.000 0.941 328 K CA -0.484 55.908 56.287 0.175 0.000 0.825 328 K CB 1.974 34.538 32.500 0.107 0.000 1.119 328 K HN 0.484 nan 8.250 nan 0.000 0.430 329 S N 2.521 118.371 115.700 0.249 0.000 2.536 329 S HA 0.469 4.940 4.470 0.002 0.000 0.287 329 S C -1.624 173.050 174.600 0.124 0.000 1.101 329 S CA -0.940 57.383 58.200 0.204 0.000 0.950 329 S CB 0.778 64.179 63.200 0.335 0.000 1.056 329 S HN 0.668 nan 8.310 nan 0.000 0.481 330 K N 2.111 122.529 120.400 0.029 0.000 2.281 330 K HA 0.532 4.853 4.320 0.002 0.000 0.242 330 K C -0.326 176.250 176.600 -0.040 0.000 0.971 330 K CA -0.736 55.485 56.287 -0.110 0.000 0.834 330 K CB 0.948 33.374 32.500 -0.123 0.000 1.181 330 K HN 0.714 nan 8.250 nan 0.000 0.435 331 Y N -1.391 118.937 120.300 0.045 0.000 2.558 331 Y HA 0.110 4.662 4.550 0.002 0.000 0.273 331 Y C 1.044 176.937 175.900 -0.010 0.000 1.100 331 Y CA -0.306 57.803 58.100 0.015 0.000 1.276 331 Y CB -0.458 38.025 38.460 0.038 0.000 1.196 331 Y HN 0.648 nan 8.280 nan 0.000 0.527 332 T N -1.083 113.466 114.554 -0.008 0.000 2.771 332 T HA 0.112 4.464 4.350 0.002 0.000 0.290 332 T C 1.044 175.658 174.700 -0.142 0.000 1.005 332 T CA -0.067 62.018 62.100 -0.024 0.000 0.944 332 T CB 1.414 70.272 68.868 -0.017 0.000 1.147 332 T HN 0.363 nan 8.240 nan 0.000 0.534 333 E N -0.394 119.654 120.200 -0.253 0.000 2.072 333 E HA -0.051 4.301 4.350 0.002 0.000 0.191 333 E C 1.126 177.278 176.600 -0.746 0.000 0.985 333 E CA 1.186 57.246 56.400 -0.566 0.000 0.801 333 E CB -0.128 29.074 29.700 -0.830 0.000 0.750 333 E HN 0.751 nan 8.360 nan 0.000 0.452 334 F N -0.712 119.216 119.950 -0.038 0.000 2.706 334 F HA 0.324 4.852 4.527 0.002 0.000 0.308 334 F C 1.211 176.973 175.800 -0.063 0.000 1.095 334 F CA -0.035 57.935 58.000 -0.049 0.000 1.244 334 F CB 1.027 39.994 39.000 -0.055 0.000 1.063 334 F HN 0.192 nan 8.300 nan 0.000 0.582 335 G N 1.074 109.878 108.800 0.007 0.000 2.569 335 G HA2 -0.278 3.684 3.960 0.002 0.000 0.259 335 G HA3 -0.278 3.684 3.960 0.002 0.000 0.259 335 G C -1.153 173.739 174.900 -0.015 0.000 1.263 335 G CA 0.021 45.082 45.100 -0.065 0.000 0.928 335 G HN 0.260 nan 8.290 nan 0.000 0.572 336 D N 0.605 121.000 120.400 -0.009 0.000 2.575 336 D HA 0.477 5.118 4.640 0.002 0.000 0.250 336 D C -0.623 175.754 176.300 0.127 0.000 1.279 336 D CA -0.506 53.526 54.000 0.053 0.000 0.925 336 D CB 0.735 41.567 40.800 0.054 0.000 1.261 336 D HN 0.295 nan 8.370 nan 0.000 0.567 337 D N 1.842 122.329 120.400 0.145 0.000 2.423 337 D HA 0.028 4.670 4.640 0.002 0.000 0.238 337 D C -0.503 176.099 176.300 0.502 0.000 1.142 337 D CA 0.537 54.697 54.000 0.267 0.000 0.884 337 D CB 0.436 41.288 40.800 0.087 0.000 1.199 337 D HN 0.321 nan 8.370 nan 0.000 0.438 338 Y N 1.033 121.551 120.300 0.364 0.000 2.391 338 Y HA 0.295 4.846 4.550 0.002 0.000 0.341 338 Y C -0.673 175.273 175.900 0.076 0.000 0.965 338 Y CA -1.006 57.218 58.100 0.207 0.000 1.067 338 Y CB 1.399 39.881 38.460 0.038 0.000 1.199 338 Y HN 0.166 nan 8.280 nan 0.000 0.450 339 K N 9.067 128.929 120.400 -0.896 0.000 2.530 339 K HA 0.426 4.748 4.320 0.002 0.000 0.230 339 K C -3.040 172.915 176.600 -1.076 0.000 1.002 339 K CA -2.201 53.410 56.287 -1.126 0.000 1.014 339 K CB 1.048 32.549 32.500 -1.665 0.000 1.286 339 K HN 0.377 nan 8.250 nan 0.000 0.480 340 P HA 0.120 nan 4.420 nan 0.000 0.279 340 P C -0.319 176.761 177.300 -0.367 0.000 1.239 340 P CA -0.120 62.625 63.100 -0.591 0.000 0.789 340 P CB 1.935 33.428 31.700 -0.345 0.000 0.933 341 A N 3.327 126.017 122.820 -0.217 0.000 1.924 341 A HA 0.091 4.412 4.320 0.002 0.000 0.211 341 A C 0.938 178.471 177.584 -0.086 0.000 1.198 341 A CA 0.899 52.843 52.037 -0.155 0.000 0.657 341 A CB -0.218 18.714 19.000 -0.113 0.000 0.852 341 A HN 0.722 nan 8.150 nan 0.000 0.454 342 N N -1.036 117.639 118.700 -0.042 0.000 2.504 342 N HA 0.386 5.128 4.740 0.002 0.000 0.268 342 N C -2.190 173.346 175.510 0.044 0.000 1.184 342 N CA -0.379 52.676 53.050 0.008 0.000 0.875 342 N CB 1.733 40.237 38.487 0.029 0.000 1.630 342 N HN 0.224 nan 8.380 nan 0.000 0.486 343 I N 1.580 122.198 120.570 0.079 0.000 2.533 343 I HA 0.446 4.617 4.170 0.002 0.000 0.290 343 I C -1.209 174.980 176.117 0.120 0.000 1.056 343 I CA -0.563 60.811 61.300 0.124 0.000 1.057 343 I CB 1.284 39.390 38.000 0.177 0.000 1.240 343 I HN 0.386 nan 8.210 nan 0.000 0.423 344 K N 6.204 126.677 120.400 0.121 0.000 2.270 344 K HA 0.683 5.004 4.320 0.002 0.000 0.255 344 K C -1.480 175.155 176.600 0.057 0.000 0.936 344 K CA -0.806 55.517 56.287 0.060 0.000 0.809 344 K CB 2.739 35.252 32.500 0.022 0.000 1.131 344 K HN 0.335 nan 8.250 nan 0.000 0.427 345 V N 4.560 124.488 119.914 0.022 0.000 2.448 345 V HA 0.456 4.578 4.120 0.002 0.000 0.295 345 V C -0.382 175.686 176.094 -0.044 0.000 1.025 345 V CA -0.801 61.515 62.300 0.026 0.000 0.859 345 V CB 1.457 33.353 31.823 0.122 0.000 0.988 345 V HN 0.633 nan 8.190 nan 0.000 0.431 346 I N 3.714 124.238 120.570 -0.076 0.000 2.441 346 I HA 0.836 5.007 4.170 0.002 0.000 0.295 346 I C 0.081 176.160 176.117 -0.063 0.000 0.994 346 I CA -0.538 60.704 61.300 -0.097 0.000 1.144 346 I CB 1.996 39.904 38.000 -0.153 0.000 1.314 346 I HN 0.697 nan 8.210 nan 0.000 0.445 347 A N 4.370 127.169 122.820 -0.035 0.000 2.408 347 A HA 0.512 4.833 4.320 0.002 0.000 0.295 347 A C -0.197 177.391 177.584 0.006 0.000 1.040 347 A CA -0.568 51.465 52.037 -0.007 0.000 0.707 347 A CB 0.809 19.821 19.000 0.020 0.000 1.235 347 A HN 0.787 nan 8.150 nan 0.000 0.418 348 N N 1.241 119.951 118.700 0.016 0.000 2.714 348 N HA -0.240 4.501 4.740 0.002 0.000 0.252 348 N C 1.117 176.658 175.510 0.052 0.000 1.014 348 N CA 2.443 55.518 53.050 0.042 0.000 0.735 348 N CB -0.965 37.551 38.487 0.050 0.000 0.924 348 N HN 2.213 nan 8.380 nan 0.000 0.540 349 G N -1.286 107.535 108.800 0.035 0.000 2.234 349 G HA2 -0.329 3.633 3.960 0.002 0.000 0.260 349 G HA3 -0.329 3.633 3.960 0.002 0.000 0.260 349 G C -0.021 174.863 174.900 -0.026 0.000 0.987 349 G CA 0.446 45.559 45.100 0.021 0.000 0.625 349 G HN 0.531 nan 8.290 nan 0.000 0.532 350 N N 0.089 118.781 118.700 -0.012 0.000 2.362 350 N HA 0.487 5.229 4.740 0.002 0.000 0.298 350 N C -0.104 175.378 175.510 -0.047 0.000 1.048 350 N CA -0.402 52.643 53.050 -0.009 0.000 0.858 350 N CB 2.218 40.719 38.487 0.023 0.000 1.218 350 N HN 0.039 nan 8.380 nan 0.000 0.488 351 V N 2.321 122.184 119.914 -0.086 0.000 2.397 351 V HA 0.004 4.125 4.120 0.002 0.000 0.262 351 V C 1.540 177.554 176.094 -0.133 0.000 1.047 351 V CA -0.140 62.024 62.300 -0.227 0.000 1.003 351 V CB 0.407 31.834 31.823 -0.659 0.000 1.037 351 V HN 0.606 nan 8.190 nan 0.000 0.480 352 V N 3.537 123.409 119.914 -0.069 0.000 3.647 352 V HA 0.499 4.621 4.120 0.002 0.000 0.279 352 V C 0.165 176.265 176.094 0.010 0.000 1.314 352 V CA 0.341 62.639 62.300 -0.004 0.000 1.125 352 V CB -0.010 31.828 31.823 0.025 0.000 0.907 352 V HN 0.580 nan 8.190 nan 0.000 0.434 353 L N 1.305 122.511 121.223 -0.028 0.000 2.641 353 L HA 0.635 4.977 4.340 0.002 0.000 0.261 353 L C -1.971 174.889 176.870 -0.016 0.000 0.926 353 L CA -0.336 54.514 54.840 0.018 0.000 0.917 353 L CB 2.095 44.196 42.059 0.070 0.000 1.361 353 L HN 0.212 nan 8.230 nan 0.000 0.417 354 N N 4.247 122.963 118.700 0.027 0.000 2.549 354 N HA 0.392 5.133 4.740 0.002 0.000 0.281 354 N C -1.813 173.754 175.510 0.094 0.000 1.084 354 N CA -0.441 52.636 53.050 0.045 0.000 0.862 354 N CB 1.588 40.126 38.487 0.085 0.000 1.333 354 N HN 0.631 nan 8.380 nan 0.000 0.523 355 K N 2.513 122.972 120.400 0.098 0.000 2.463 355 K HA 0.327 4.648 4.320 0.002 0.000 0.255 355 K C -1.243 175.408 176.600 0.086 0.000 0.942 355 K CA -0.632 55.719 56.287 0.106 0.000 0.814 355 K CB 1.020 33.602 32.500 0.135 0.000 1.122 355 K HN 0.409 nan 8.250 nan 0.000 0.425 356 D N 4.128 124.572 120.400 0.074 0.000 2.345 356 D HA 0.179 4.820 4.640 0.002 0.000 0.247 356 D C 0.914 177.230 176.300 0.027 0.000 1.108 356 D CA 0.056 54.080 54.000 0.039 0.000 0.894 356 D CB 1.341 42.162 40.800 0.035 0.000 1.203 356 D HN 0.507 nan 8.370 nan 0.000 0.430 357 I N 0.531 121.074 120.570 -0.045 0.000 3.632 357 I HA -0.049 4.122 4.170 0.002 0.000 0.246 357 I C 0.268 176.311 176.117 -0.124 0.000 1.125 357 I CA -0.294 60.940 61.300 -0.110 0.000 1.519 357 I CB 0.082 37.889 38.000 -0.320 0.000 1.555 357 I HN 0.218 nan 8.210 nan 0.000 0.452 358 N N 3.555 122.142 118.700 -0.188 0.000 2.686 358 N HA -0.219 4.522 4.740 0.002 0.000 0.261 358 N C -0.268 175.127 175.510 -0.193 0.000 1.001 358 N CA 1.077 54.003 53.050 -0.206 0.000 0.764 358 N CB -0.906 37.508 38.487 -0.123 0.000 0.898 358 N HN 0.614 nan 8.380 nan 0.000 0.544 359 E N -0.819 119.222 120.200 -0.266 0.000 2.392 359 E HA 0.398 4.750 4.350 0.002 0.000 0.279 359 E C -1.105 175.360 176.600 -0.225 0.000 0.964 359 E CA -0.737 55.580 56.400 -0.140 0.000 0.777 359 E CB 1.191 30.901 29.700 0.016 0.000 1.249 359 E HN 0.160 nan 8.360 nan 0.000 0.449 360 W N 2.956 124.229 121.300 -0.046 0.000 2.313 360 W HA 0.503 5.165 4.660 0.003 0.000 0.328 360 W C -0.080 176.440 176.519 0.001 0.000 1.197 360 W CA -0.342 56.974 57.345 -0.049 0.000 1.235 360 W CB 0.733 30.184 29.460 -0.016 0.000 1.158 360 W HN 0.301 nan 8.180 nan 0.000 0.578 361 I N 2.789 123.533 120.570 0.291 0.000 2.406 361 I HA 0.324 4.495 4.170 0.002 0.000 0.290 361 I C -0.312 175.953 176.117 0.247 0.000 0.999 361 I CA -0.552 60.893 61.300 0.241 0.000 1.124 361 I CB 1.378 39.509 38.000 0.218 0.000 1.289 361 I HN 0.257 nan 8.210 nan 0.000 0.441 362 S N 3.209 119.015 115.700 0.177 0.000 2.600 362 S HA 0.798 5.270 4.470 0.002 0.000 0.300 362 S C 0.541 175.200 174.600 0.097 0.000 1.087 362 S CA -0.060 58.215 58.200 0.126 0.000 0.965 362 S CB 1.866 65.113 63.200 0.078 0.000 1.089 362 S HN 1.072 nan 8.310 nan 0.000 0.496 363 G N 2.752 111.601 108.800 0.080 0.000 2.672 363 G HA2 -0.278 3.683 3.960 0.002 0.000 0.324 363 G HA3 -0.278 3.683 3.960 0.002 0.000 0.324 363 G C -0.512 174.418 174.900 0.051 0.000 1.286 363 G CA 0.216 45.350 45.100 0.056 0.000 1.004 363 G HN 0.701 nan 8.290 nan 0.000 0.548 364 N N 1.785 120.505 118.700 0.034 0.000 2.589 364 N HA 0.589 5.331 4.740 0.002 0.000 0.232 364 N C -0.675 174.848 175.510 0.021 0.000 1.015 364 N CA 0.163 53.229 53.050 0.025 0.000 0.931 364 N CB 1.304 39.788 38.487 -0.004 0.000 1.150 364 N HN 0.540 nan 8.380 nan 0.000 0.512 365 S N -0.001 115.727 115.700 0.046 0.000 2.618 365 S HA 0.572 5.043 4.470 0.002 0.000 0.277 365 S C -0.441 174.188 174.600 0.048 0.000 1.138 365 S CA -0.640 57.584 58.200 0.040 0.000 0.844 365 S CB 2.148 65.399 63.200 0.085 0.000 1.127 365 S HN 0.266 nan 8.310 nan 0.000 0.474 366 T N 2.238 116.795 114.554 0.005 0.000 2.809 366 T HA 0.398 4.750 4.350 0.002 0.000 0.284 366 T C -1.583 173.154 174.700 0.062 0.000 0.992 366 T CA -0.236 61.856 62.100 -0.012 0.000 0.957 366 T CB 0.439 69.163 68.868 -0.240 0.000 0.942 366 T HN 0.527 nan 8.240 nan 0.000 0.439 367 Y N 3.950 124.290 120.300 0.067 0.000 2.417 367 Y HA 0.401 4.952 4.550 0.002 0.000 0.336 367 Y C 0.223 176.192 175.900 0.115 0.000 0.961 367 Y CA -0.901 57.246 58.100 0.078 0.000 1.215 367 Y CB 0.365 38.882 38.460 0.095 0.000 1.120 367 Y HN 0.591 nan 8.280 nan 0.000 0.499 368 N N 5.717 124.328 118.700 -0.149 0.000 2.518 368 N HA 0.172 4.914 4.740 0.002 0.000 0.266 368 N C 0.909 176.441 175.510 0.037 0.000 1.196 368 N CA 0.249 53.301 53.050 0.003 0.000 0.947 368 N CB 0.778 39.226 38.487 -0.065 0.000 1.098 368 N HN 0.789 nan 8.380 nan 0.000 0.450 369 I N -2.118 118.545 120.570 0.155 0.000 4.323 369 I HA 0.371 4.543 4.170 0.002 0.000 0.328 369 I C 0.405 176.591 176.117 0.115 0.000 1.310 369 I CA 0.133 61.544 61.300 0.184 0.000 1.186 369 I CB 0.359 38.495 38.000 0.226 0.000 1.130 369 I HN 0.276 nan 8.210 nan 0.000 0.411 370 K N 0.000 120.452 120.400 0.086 0.000 2.780 370 K HA 0.000 4.321 4.320 0.002 0.000 0.191 370 K CA 0.000 56.330 56.287 0.071 0.000 0.838 370 K CB 0.000 32.542 32.500 0.071 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543