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 1fbp_1_B DATA FIRST_RESID 6 DATA SEQUENCE FDTNIVTLTR FVMEQGRKAR GTGEMTQLLN SLCTAVKAIS TAVRKAGIAX DATA SEQUENCE XXXXXXXXXX XXDQVKKLDV LSNDLVINVL KSSFATCVLV TEEDKNAIIV DATA SEQUENCE EPEKRGKYVV CFDPLDGSSN IDCLVSIGTI FGIYRKNSTD EPSEKDALQP DATA SEQUENCE GRNLVAAGYA LYGSATMLVL AMVNGVNCFM LDPAIGEFIL VDRNVKIKKK DATA SEQUENCE GSIYSINEGY AKEFDPAITE YIQRKKFPPD NSAPYGARYV GSMVADVHRT DATA SEQUENCE LVYGGIFMYP ANKKSPKGKL RLLYECNPMA YVMEKAGGLA TTGKEAVLDI DATA SEQUENCE VPTDIHQRAP IILGSPEDVT ELLEIYQKHA 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.806 175.800 0.010 0.000 0.967 6 F CA 0.000 58.005 58.000 0.009 0.000 1.383 6 F CB 0.000 39.005 39.000 0.008 0.000 1.145 7 D N -1.777 118.773 120.400 0.250 0.000 2.621 7 D HA 0.405 nan 4.640 nan 0.000 0.255 7 D C -0.633 175.718 176.300 0.084 0.000 1.122 7 D CA -0.006 54.070 54.000 0.127 0.000 1.096 7 D CB 2.244 43.105 40.800 0.101 0.000 1.282 7 D HN 0.416 8.952 8.370 0.277 0.000 0.619 8 T N -4.921 109.669 114.554 0.061 0.000 3.014 8 T HA 0.075 nan 4.350 nan 0.000 0.263 8 T C -1.163 173.561 174.700 0.039 0.000 1.078 8 T CA 1.369 63.495 62.100 0.044 0.000 1.135 8 T CB -0.506 68.385 68.868 0.038 0.000 0.895 8 T HN 0.589 8.866 8.240 0.061 0.000 0.480 9 N N -2.122 116.604 118.700 0.043 0.000 5.063 9 N HA -0.108 nan 4.740 nan 0.000 0.206 9 N C -1.700 173.839 175.510 0.049 0.000 1.161 9 N CA 0.022 53.097 53.050 0.041 0.000 0.748 9 N CB 0.302 38.825 38.487 0.061 0.000 1.597 9 N HN -0.762 7.673 8.380 0.049 -0.025 0.477 10 I N -1.451 119.147 120.570 0.047 0.000 2.810 10 I HA 0.019 nan 4.170 nan 0.000 0.262 10 I C -1.285 174.881 176.117 0.080 0.000 1.131 10 I CA 0.740 62.072 61.300 0.055 0.000 1.453 10 I CB 1.260 39.281 38.000 0.035 0.000 1.161 10 I HN 0.245 8.478 8.210 0.037 0.000 0.444 11 V N -0.957 119.020 119.914 0.104 0.000 2.444 11 V HA 0.272 nan 4.120 nan 0.000 0.294 11 V C -0.973 175.239 176.094 0.195 0.000 1.022 11 V CA -1.345 61.051 62.300 0.160 0.000 0.850 11 V CB 1.141 33.083 31.823 0.197 0.000 0.992 11 V HN -0.389 7.856 8.190 0.093 0.000 0.426 12 T N 3.539 118.201 114.554 0.180 0.000 2.936 12 T HA 0.640 nan 4.350 nan 0.000 0.282 12 T C 0.367 175.134 174.700 0.112 0.000 1.003 12 T CA -1.677 60.515 62.100 0.155 0.000 1.005 12 T CB 2.231 71.156 68.868 0.096 0.000 1.097 12 T HN 0.169 8.503 8.240 0.158 0.000 0.532 13 L N 0.987 122.162 121.223 -0.081 0.000 2.141 13 L HA -0.164 nan 4.340 nan 0.000 0.209 13 L C 1.251 178.054 176.870 -0.113 0.000 1.094 13 L CA 3.643 58.235 54.840 -0.413 0.000 0.763 13 L CB -0.576 41.095 42.059 -0.647 0.000 0.908 13 L HN 0.407 8.638 8.230 0.002 0.000 0.437 14 T N 0.819 115.358 114.554 -0.024 0.000 2.737 14 T HA -0.316 nan 4.350 nan 0.000 0.265 14 T C 1.723 176.446 174.700 0.038 0.000 1.038 14 T CA 4.911 67.013 62.100 0.002 0.000 1.144 14 T CB -0.543 68.332 68.868 0.010 0.000 0.866 14 T HN 0.053 8.288 8.240 -0.007 0.000 0.434 15 R N 2.342 122.886 120.500 0.072 0.000 2.082 15 R HA -0.338 nan 4.340 nan 0.000 0.234 15 R C 1.497 177.866 176.300 0.115 0.000 1.136 15 R CA 2.626 58.778 56.100 0.087 0.000 0.935 15 R CB -0.584 29.780 30.300 0.107 0.000 0.842 15 R HN -0.493 7.822 8.270 0.075 0.000 0.430 16 F N -0.810 119.160 119.950 0.033 0.000 2.043 16 F HA -0.454 nan 4.527 nan 0.000 0.297 16 F C 1.796 177.602 175.800 0.011 0.000 1.121 16 F CA 4.136 62.171 58.000 0.059 0.000 1.199 16 F CB -0.008 39.088 39.000 0.159 0.000 0.968 16 F HN -0.211 8.282 8.300 0.321 0.000 0.478 17 V N -0.802 119.200 119.914 0.147 0.000 2.282 17 V HA -0.587 nan 4.120 nan 0.000 0.249 17 V C 1.869 177.918 176.094 -0.074 0.000 1.057 17 V CA 4.685 66.990 62.300 0.009 0.000 1.032 17 V CB -0.677 31.152 31.823 0.011 0.000 0.645 17 V HN -0.012 8.315 8.190 0.228 0.000 0.447 18 M N -0.824 118.749 119.600 -0.045 0.000 2.175 18 M HA -0.380 nan 4.480 nan 0.000 0.264 18 M C 1.562 177.820 176.300 -0.069 0.000 1.063 18 M CA 2.838 58.111 55.300 -0.046 0.000 1.119 18 M CB -0.317 32.269 32.600 -0.022 0.000 1.377 18 M HN -0.396 7.885 8.290 -0.014 0.000 0.415 19 E N -0.204 119.942 120.200 -0.090 0.000 2.077 19 E HA -0.453 nan 4.350 nan 0.000 0.193 19 E C 2.393 178.901 176.600 -0.155 0.000 0.989 19 E CA 3.458 59.794 56.400 -0.107 0.000 0.800 19 E CB -0.170 29.464 29.700 -0.110 0.000 0.746 19 E HN 0.132 8.449 8.360 -0.072 0.000 0.452 20 Q N -2.014 117.637 119.800 -0.249 0.000 2.079 20 Q HA -0.202 nan 4.340 nan 0.000 0.200 20 Q C 2.943 178.869 176.000 -0.123 0.000 0.974 20 Q CA 2.422 58.084 55.803 -0.235 0.000 0.840 20 Q CB -0.381 28.155 28.738 -0.335 0.000 0.898 20 Q HN 0.143 8.226 8.270 -0.310 0.000 0.430 21 G N -0.937 107.806 108.800 -0.095 0.000 2.432 21 G HA2 -0.359 nan 3.960 nan 0.000 0.219 21 G HA3 -0.359 nan 3.960 nan 0.000 0.219 21 G C 1.118 175.995 174.900 -0.038 0.000 1.135 21 G CA 1.697 46.767 45.100 -0.051 0.000 0.767 21 G HN 0.206 8.430 8.290 -0.109 0.000 0.550 22 R N 1.233 121.706 120.500 -0.046 0.000 2.061 22 R HA -0.312 nan 4.340 nan 0.000 0.230 22 R C 2.939 179.219 176.300 -0.033 0.000 1.140 22 R CA 3.399 59.479 56.100 -0.034 0.000 0.940 22 R CB -0.108 30.171 30.300 -0.034 0.000 0.839 22 R HN -0.162 8.060 8.270 -0.060 0.012 0.429 23 K N 0.021 120.393 120.400 -0.046 0.000 2.089 23 K HA -0.340 nan 4.320 nan 0.000 0.210 23 K C 2.445 179.029 176.600 -0.026 0.000 1.048 23 K CA 2.904 59.168 56.287 -0.039 0.000 0.926 23 K CB -0.243 32.224 32.500 -0.055 0.000 0.714 23 K HN 0.001 8.213 8.250 -0.064 0.000 0.448 24 A N -3.404 119.400 122.820 -0.027 0.000 2.119 24 A HA -0.093 nan 4.320 nan 0.000 0.217 24 A C -0.175 177.409 177.584 0.000 0.000 1.153 24 A CA 0.433 52.465 52.037 -0.010 0.000 0.692 24 A CB -0.000 18.995 19.000 -0.007 0.000 0.799 24 A HN -0.272 7.846 8.150 -0.041 0.008 0.458 25 R N -3.784 116.714 120.500 -0.003 0.000 3.246 25 R HA -0.381 nan 4.340 nan 0.000 0.260 25 R C -0.593 175.714 176.300 0.011 0.000 1.034 25 R CA -0.090 56.011 56.100 0.003 0.000 0.691 25 R CB -1.967 28.335 30.300 0.004 0.000 1.186 25 R HN -0.276 7.837 8.270 -0.011 0.150 0.416 26 G N -2.127 106.681 108.800 0.014 0.000 2.471 26 G HA2 0.358 nan 3.960 nan 0.000 0.332 26 G HA3 0.358 nan 3.960 nan 0.000 0.332 26 G C 1.049 175.965 174.900 0.026 0.000 1.176 26 G CA -0.440 44.677 45.100 0.029 0.000 0.949 26 G HN -0.620 7.674 8.290 0.006 0.000 0.488 27 T N -2.798 111.777 114.554 0.035 0.000 3.219 27 T HA -0.121 nan 4.350 nan 0.000 0.264 27 T C 1.268 175.985 174.700 0.028 0.000 1.178 27 T CA 0.185 62.303 62.100 0.029 0.000 1.057 27 T CB -1.299 67.589 68.868 0.033 0.000 0.919 27 T HN 0.396 8.663 8.240 0.044 0.000 0.545 28 G N 1.793 110.610 108.800 0.029 0.000 2.148 28 G HA2 -0.376 nan 3.960 nan 0.000 0.254 28 G HA3 -0.376 nan 3.960 nan 0.000 0.254 28 G C 0.385 175.306 174.900 0.034 0.000 0.981 28 G CA 0.301 45.413 45.100 0.019 0.000 0.670 28 G HN -0.231 7.961 8.290 0.028 0.114 0.528 29 E N 0.193 120.437 120.200 0.072 0.000 2.051 29 E HA -0.259 nan 4.350 nan 0.000 0.189 29 E C 1.042 177.696 176.600 0.090 0.000 0.979 29 E CA 2.337 58.805 56.400 0.112 0.000 0.803 29 E CB -0.094 29.712 29.700 0.176 0.000 0.761 29 E HN -0.058 8.288 8.360 0.081 0.062 0.451 30 M N -1.210 118.430 119.600 0.067 0.000 2.086 30 M HA -0.297 nan 4.480 nan 0.000 0.261 30 M C 1.429 177.657 176.300 -0.121 0.000 1.067 30 M CA 4.121 59.329 55.300 -0.153 0.000 1.116 30 M CB -0.591 31.897 32.600 -0.187 0.000 1.348 30 M HN 0.255 8.627 8.290 0.136 0.000 0.407 31 T N 0.794 115.311 114.554 -0.063 0.000 2.620 31 T HA -0.495 nan 4.350 nan 0.000 0.267 31 T C 2.430 177.096 174.700 -0.057 0.000 1.044 31 T CA 4.549 66.615 62.100 -0.057 0.000 1.161 31 T CB -1.006 67.842 68.868 -0.034 0.000 0.862 31 T HN 0.053 8.272 8.240 -0.037 0.000 0.438 32 Q N 0.554 120.335 119.800 -0.031 0.000 2.112 32 Q HA -0.352 nan 4.340 nan 0.000 0.206 32 Q C 2.342 178.314 176.000 -0.046 0.000 0.987 32 Q CA 3.155 58.945 55.803 -0.020 0.000 0.858 32 Q CB -0.547 28.203 28.738 0.019 0.000 0.905 32 Q HN -0.520 7.742 8.270 -0.013 0.000 0.420 33 L N 0.375 121.554 121.223 -0.072 0.000 2.056 33 L HA -0.241 nan 4.340 nan 0.000 0.207 33 L C 1.833 178.597 176.870 -0.176 0.000 1.078 33 L CA 3.130 57.897 54.840 -0.121 0.000 0.749 33 L CB -0.115 41.838 42.059 -0.177 0.000 0.901 33 L HN -0.321 7.780 8.230 -0.064 0.090 0.433 34 L N -2.631 118.484 121.223 -0.180 0.000 2.201 34 L HA -0.475 nan 4.340 nan 0.000 0.212 34 L C 2.233 178.994 176.870 -0.182 0.000 1.105 34 L CA 3.236 57.954 54.840 -0.203 0.000 0.775 34 L CB -0.850 41.116 42.059 -0.156 0.000 0.913 34 L HN 0.436 8.394 8.230 -0.159 0.177 0.440 35 N N 0.282 118.906 118.700 -0.126 0.000 2.300 35 N HA -0.205 nan 4.740 nan 0.000 0.179 35 N C 2.180 177.631 175.510 -0.098 0.000 1.016 35 N CA 3.280 56.272 53.050 -0.097 0.000 0.876 35 N CB 0.080 38.532 38.487 -0.059 0.000 0.979 35 N HN 0.296 8.499 8.380 -0.107 0.113 0.432 36 S N 1.861 117.498 115.700 -0.105 0.000 2.402 36 S HA -0.250 nan 4.470 nan 0.000 0.229 36 S C 1.517 176.020 174.600 -0.161 0.000 1.021 36 S CA 3.930 62.066 58.200 -0.106 0.000 0.974 36 S CB -0.170 62.975 63.200 -0.092 0.000 0.800 36 S HN 0.050 8.223 8.310 -0.102 0.076 0.484 37 L N 1.589 122.668 121.223 -0.239 0.000 2.005 37 L HA -0.264 nan 4.340 nan 0.000 0.207 37 L C 1.092 177.820 176.870 -0.237 0.000 1.072 37 L CA 3.161 57.797 54.840 -0.340 0.000 0.744 37 L CB -0.411 41.316 42.059 -0.553 0.000 0.895 37 L HN -0.180 7.905 8.230 -0.241 0.000 0.433 38 C N -1.323 117.858 119.300 -0.199 0.000 2.398 38 C HA -0.542 nan 4.460 nan 0.000 0.276 38 C C 1.808 176.826 174.990 0.046 0.000 1.222 38 C CA 4.256 63.236 59.018 -0.064 0.000 1.746 38 C CB -2.002 25.697 27.740 -0.069 0.000 2.039 38 C HN -0.448 7.642 8.230 -0.234 0.000 0.470 39 T N 1.429 115.977 114.554 -0.009 0.000 2.759 39 T HA -0.413 nan 4.350 nan 0.000 0.269 39 T C 1.795 176.488 174.700 -0.010 0.000 1.042 39 T CA 5.258 67.356 62.100 -0.003 0.000 1.140 39 T CB -0.502 68.351 68.868 -0.025 0.000 0.864 39 T HN -0.231 7.983 8.240 -0.044 0.000 0.455 40 A N 0.860 123.653 122.820 -0.044 0.000 1.898 40 A HA -0.171 nan 4.320 nan 0.000 0.216 40 A C 1.739 179.325 177.584 0.003 0.000 1.181 40 A CA 3.231 55.235 52.037 -0.054 0.000 0.620 40 A CB -0.813 18.115 19.000 -0.121 0.000 0.819 40 A HN -0.406 7.601 8.150 -0.075 0.097 0.442 41 V N -0.682 119.270 119.914 0.062 0.000 2.343 41 V HA -0.514 nan 4.120 nan 0.000 0.247 41 V C 2.210 178.412 176.094 0.179 0.000 1.051 41 V CA 4.692 67.112 62.300 0.200 0.000 1.036 41 V CB -0.961 31.036 31.823 0.290 0.000 0.654 41 V HN 0.062 8.265 8.190 0.022 0.000 0.451 42 K N -1.053 119.431 120.400 0.140 0.000 2.057 42 K HA -0.372 nan 4.320 nan 0.000 0.207 42 K C 2.034 178.610 176.600 -0.040 0.000 1.049 42 K CA 3.739 60.037 56.287 0.018 0.000 0.931 42 K CB -0.289 32.203 32.500 -0.014 0.000 0.714 42 K HN -0.240 8.109 8.250 0.165 0.000 0.440 43 A N -0.843 121.957 122.820 -0.034 0.000 1.969 43 A HA -0.165 nan 4.320 nan 0.000 0.218 43 A C 2.244 179.768 177.584 -0.100 0.000 1.169 43 A CA 2.929 54.930 52.037 -0.060 0.000 0.635 43 A CB -0.751 18.221 19.000 -0.046 0.000 0.810 43 A HN -0.329 7.814 8.150 -0.010 0.000 0.445 44 I N -2.021 118.475 120.570 -0.125 0.000 2.406 44 I HA -0.483 nan 4.170 nan 0.000 0.249 44 I C 1.673 177.534 176.117 -0.426 0.000 1.122 44 I CA 3.642 64.812 61.300 -0.217 0.000 1.431 44 I CB -0.136 37.772 38.000 -0.155 0.000 1.087 44 I HN -0.356 7.722 8.210 -0.073 0.088 0.424 45 S N 0.592 116.008 115.700 -0.473 0.000 2.359 45 S HA -0.470 nan 4.470 nan 0.000 0.223 45 S C 2.081 176.520 174.600 -0.269 0.000 1.039 45 S CA 4.669 62.572 58.200 -0.495 0.000 1.042 45 S CB -0.134 62.961 63.200 -0.176 0.000 0.915 45 S HN 0.065 8.200 8.310 -0.292 0.000 0.439 46 T N 2.944 117.394 114.554 -0.173 0.000 2.635 46 T HA -0.389 nan 4.350 nan 0.000 0.267 46 T C 1.781 176.414 174.700 -0.111 0.000 1.040 46 T CA 4.487 66.516 62.100 -0.117 0.000 1.156 46 T CB -0.405 68.408 68.868 -0.091 0.000 0.863 46 T HN -0.457 7.689 8.240 -0.156 0.000 0.430 47 A N -0.042 122.704 122.820 -0.123 0.000 1.930 47 A HA -0.170 nan 4.320 nan 0.000 0.217 47 A C 1.906 179.428 177.584 -0.103 0.000 1.175 47 A CA 2.895 54.874 52.037 -0.098 0.000 0.627 47 A CB -0.733 18.215 19.000 -0.088 0.000 0.815 47 A HN -0.503 7.565 8.150 -0.137 0.000 0.443 48 V N -0.810 119.006 119.914 -0.163 0.000 2.358 48 V HA -0.361 nan 4.120 nan 0.000 0.246 48 V C 2.476 178.522 176.094 -0.079 0.000 1.047 48 V CA 3.595 65.814 62.300 -0.135 0.000 1.035 48 V CB -0.479 31.181 31.823 -0.271 0.000 0.658 48 V HN 0.364 8.328 8.190 -0.237 0.084 0.452 49 R N -2.207 118.241 120.500 -0.087 0.000 2.280 49 R HA -0.127 nan 4.340 nan 0.000 0.207 49 R C 0.811 177.088 176.300 -0.037 0.000 1.043 49 R CA 1.831 57.902 56.100 -0.048 0.000 1.006 49 R CB -0.080 30.191 30.300 -0.047 0.000 0.885 49 R HN 0.183 8.376 8.270 -0.127 0.000 0.467 50 K N -2.339 118.036 120.400 -0.042 0.000 2.214 50 K HA 0.038 nan 4.320 nan 0.000 0.201 50 K C 0.760 177.346 176.600 -0.023 0.000 1.049 50 K CA 0.874 57.144 56.287 -0.029 0.000 0.978 50 K CB 0.930 33.412 32.500 -0.031 0.000 0.842 50 K HN -0.680 7.398 8.250 -0.054 0.140 0.474 51 A N -1.421 121.383 122.820 -0.026 0.000 1.467 51 A HA -0.295 nan 4.320 nan 0.000 0.224 51 A C 0.133 177.710 177.584 -0.013 0.000 0.387 51 A CA 2.021 54.047 52.037 -0.018 0.000 1.098 51 A CB -1.388 17.606 19.000 -0.009 0.000 1.464 51 A HN 0.156 8.284 8.150 -0.037 0.000 0.719 52 G N -2.003 106.790 108.800 -0.011 0.000 4.855 52 G HA2 0.107 nan 3.960 nan 0.000 0.275 52 G HA3 0.107 nan 3.960 nan 0.000 0.275 52 G C -1.844 173.051 174.900 -0.009 0.000 1.282 52 G CA 0.343 45.438 45.100 -0.008 0.000 0.930 52 G HN -0.061 8.154 8.290 -0.011 0.068 0.575 53 I N -1.722 118.840 120.570 -0.012 0.000 2.836 53 I HA 0.135 nan 4.170 nan 0.000 0.298 53 I C -0.393 175.715 176.117 -0.016 0.000 1.600 53 I CA -0.721 60.572 61.300 -0.012 0.000 0.972 53 I CB 1.320 39.313 38.000 -0.012 0.000 1.385 53 I HN -0.180 8.021 8.210 -0.015 0.000 0.520 69 Q N -0.760 119.044 119.800 0.007 0.000 2.389 69 Q HA 0.086 nan 4.340 nan 0.000 0.198 69 Q C 1.730 177.736 176.000 0.010 0.000 0.967 69 Q CA 0.936 56.743 55.803 0.007 0.000 0.863 69 Q CB 0.969 29.711 28.738 0.008 0.000 0.987 69 Q HN 0.140 8.415 8.270 0.008 0.000 0.557 70 V N 1.913 121.835 119.914 0.014 0.000 2.239 70 V HA -0.470 nan 4.120 nan 0.000 0.246 70 V C 1.534 177.638 176.094 0.017 0.000 1.037 70 V CA 4.389 66.701 62.300 0.019 0.000 1.012 70 V CB -0.350 31.485 31.823 0.020 0.000 0.650 70 V HN 0.021 8.219 8.190 0.014 0.000 0.467 71 K N -2.911 117.497 120.400 0.014 0.000 2.790 71 K HA -0.049 nan 4.320 nan 0.000 0.229 71 K C -0.578 176.028 176.600 0.010 0.000 1.040 71 K CA 0.532 56.826 56.287 0.012 0.000 1.211 71 K CB -1.314 31.191 32.500 0.009 0.000 1.002 71 K HN 0.086 8.396 8.250 0.013 -0.051 0.479 72 K N -1.541 118.865 120.400 0.009 0.000 2.424 72 K HA 0.077 nan 4.320 nan 0.000 0.200 72 K C 0.764 177.368 176.600 0.006 0.000 1.279 72 K CA 0.763 57.053 56.287 0.006 0.000 0.918 72 K CB 1.126 33.628 32.500 0.003 0.000 1.287 72 K HN -0.226 7.905 8.250 0.011 0.126 0.502 73 L N 1.267 122.494 121.223 0.007 0.000 2.131 73 L HA -0.151 nan 4.340 nan 0.000 0.206 73 L C 0.727 177.607 176.870 0.016 0.000 1.087 73 L CA 2.501 57.344 54.840 0.004 0.000 0.767 73 L CB -0.134 41.925 42.059 0.001 0.000 0.917 73 L HN 0.215 8.451 8.230 0.009 0.000 0.441 74 D N -0.619 119.796 120.400 0.025 0.000 2.224 74 D HA -0.255 nan 4.640 nan 0.000 0.205 74 D C 2.438 178.759 176.300 0.036 0.000 0.965 74 D CA 3.119 57.142 54.000 0.038 0.000 0.852 74 D CB -1.312 39.510 40.800 0.037 0.000 0.947 74 D HN -0.177 8.206 8.370 0.023 0.000 0.494 75 V N 0.800 120.728 119.914 0.024 0.000 2.307 75 V HA -0.285 nan 4.120 nan 0.000 0.245 75 V C 1.854 177.961 176.094 0.023 0.000 1.045 75 V CA 3.959 66.272 62.300 0.022 0.000 1.024 75 V CB -0.676 31.155 31.823 0.013 0.000 0.651 75 V HN -0.478 7.723 8.190 0.019 0.000 0.449 76 L N -1.083 120.148 121.223 0.014 0.000 2.042 76 L HA -0.406 nan 4.340 nan 0.000 0.210 76 L C 1.731 178.609 176.870 0.012 0.000 1.076 76 L CA 3.459 58.303 54.840 0.007 0.000 0.749 76 L CB -0.541 41.514 42.059 -0.006 0.000 0.893 76 L HN -0.062 8.175 8.230 0.011 0.000 0.432 77 S N -0.802 114.912 115.700 0.024 0.000 2.402 77 S HA -0.349 nan 4.470 nan 0.000 0.229 77 S C 2.056 176.697 174.600 0.069 0.000 1.021 77 S CA 4.390 62.614 58.200 0.039 0.000 0.974 77 S CB -0.659 62.578 63.200 0.062 0.000 0.800 77 S HN 0.346 8.572 8.310 0.026 0.099 0.484 78 N N 1.735 120.490 118.700 0.092 0.000 2.058 78 N HA -0.298 nan 4.740 nan 0.000 0.191 78 N C 1.672 177.246 175.510 0.107 0.000 1.037 78 N CA 3.144 56.284 53.050 0.150 0.000 0.848 78 N CB -0.054 38.496 38.487 0.105 0.000 1.021 78 N HN -0.276 8.058 8.380 0.070 0.088 0.422 79 D N 0.591 121.025 120.400 0.055 0.000 2.116 79 D HA -0.325 nan 4.640 nan 0.000 0.193 79 D C 2.831 179.131 176.300 -0.000 0.000 0.998 79 D CA 3.735 57.751 54.000 0.026 0.000 0.836 79 D CB -0.086 40.723 40.800 0.014 0.000 0.951 79 D HN -0.335 8.065 8.370 0.049 0.000 0.449 80 L N -0.873 120.342 121.223 -0.013 0.000 2.012 80 L HA -0.421 nan 4.340 nan 0.000 0.210 80 L C 1.961 178.782 176.870 -0.081 0.000 1.073 80 L CA 3.533 58.349 54.840 -0.040 0.000 0.748 80 L CB 0.031 42.066 42.059 -0.039 0.000 0.891 80 L HN 0.022 8.251 8.230 -0.002 0.000 0.431 81 V N -0.470 119.372 119.914 -0.121 0.000 2.244 81 V HA -0.494 nan 4.120 nan 0.000 0.244 81 V C 1.975 177.911 176.094 -0.263 0.000 1.042 81 V CA 4.440 66.560 62.300 -0.299 0.000 1.006 81 V CB -0.686 30.791 31.823 -0.577 0.000 0.641 81 V HN -0.386 7.763 8.190 -0.068 0.000 0.446 82 I N -1.267 119.240 120.570 -0.105 0.000 2.145 82 I HA -0.724 nan 4.170 nan 0.000 0.244 82 I C 1.774 177.866 176.117 -0.042 0.000 1.075 82 I CA 4.548 65.846 61.300 -0.002 0.000 1.332 82 I CB -0.678 37.381 38.000 0.098 0.000 1.033 82 I HN 0.138 8.337 8.210 -0.018 0.000 0.410 83 N N -0.417 118.258 118.700 -0.042 0.000 2.142 83 N HA -0.237 nan 4.740 nan 0.000 0.186 83 N C 2.542 178.020 175.510 -0.054 0.000 1.023 83 N CA 3.828 56.854 53.050 -0.040 0.000 0.852 83 N CB 0.275 38.746 38.487 -0.027 0.000 0.998 83 N HN -0.544 7.802 8.380 -0.036 0.012 0.424 84 V N 0.566 120.437 119.914 -0.073 0.000 2.719 84 V HA -0.247 nan 4.120 nan 0.000 0.252 84 V C 1.888 177.933 176.094 -0.082 0.000 1.065 84 V CA 3.588 65.847 62.300 -0.069 0.000 1.086 84 V CB -0.752 31.022 31.823 -0.082 0.000 0.700 84 V HN -0.020 8.117 8.190 -0.088 0.000 0.467 85 L N -1.127 120.026 121.223 -0.116 0.000 2.044 85 L HA -0.420 nan 4.340 nan 0.000 0.205 85 L C 2.222 179.043 176.870 -0.082 0.000 1.075 85 L CA 3.067 57.841 54.840 -0.109 0.000 0.747 85 L CB -0.287 41.689 42.059 -0.139 0.000 0.903 85 L HN -0.005 8.127 8.230 -0.138 0.015 0.435 86 K N -0.837 119.506 120.400 -0.095 0.000 2.113 86 K HA -0.396 nan 4.320 nan 0.000 0.208 86 K C 2.897 179.339 176.600 -0.264 0.000 1.047 86 K CA 3.625 59.815 56.287 -0.162 0.000 0.928 86 K CB -0.377 32.034 32.500 -0.149 0.000 0.716 86 K HN 0.019 8.221 8.250 -0.081 0.000 0.446 87 S N -0.885 114.746 115.700 -0.115 0.000 2.515 87 S HA -0.122 nan 4.470 nan 0.000 0.231 87 S C 0.808 175.550 174.600 0.236 0.000 0.987 87 S CA 2.397 60.622 58.200 0.043 0.000 0.936 87 S CB -0.124 63.122 63.200 0.078 0.000 0.766 87 S HN -0.467 7.782 8.310 -0.076 0.015 0.528 88 S N 0.675 116.444 115.700 0.114 0.000 2.481 88 S HA -0.154 nan 4.470 nan 0.000 0.231 88 S C -0.060 174.744 174.600 0.340 0.000 0.996 88 S CA 1.283 59.585 58.200 0.170 0.000 0.942 88 S CB 0.659 63.889 63.200 0.051 0.000 0.768 88 S HN -0.466 7.690 8.310 0.012 0.161 0.520 89 F N -0.909 119.044 119.950 0.006 0.000 2.983 89 F HA -0.394 nan 4.527 nan 0.000 0.288 89 F C -1.259 174.564 175.800 0.037 0.000 0.980 89 F CA 0.509 58.519 58.000 0.018 0.000 0.965 89 F CB -2.432 36.575 39.000 0.011 0.000 0.967 89 F HN -0.492 7.644 8.300 -0.006 0.160 0.800 90 A N -4.489 118.409 122.820 0.130 0.000 2.701 90 A HA 0.220 nan 4.320 nan 0.000 0.241 90 A C -1.682 176.005 177.584 0.171 0.000 1.231 90 A CA 0.135 52.272 52.037 0.167 0.000 1.003 90 A CB 2.563 21.657 19.000 0.157 0.000 1.281 90 A HN -0.290 7.894 8.150 0.058 0.000 0.600 91 T N -4.204 110.403 114.554 0.088 0.000 2.856 91 T HA 0.676 nan 4.350 nan 0.000 0.283 91 T C 0.563 175.294 174.700 0.052 0.000 1.008 91 T CA -2.114 60.043 62.100 0.095 0.000 0.997 91 T CB 2.339 71.246 68.868 0.065 0.000 0.992 91 T HN -0.476 7.784 8.240 0.033 0.000 0.454 92 C N 0.171 119.506 119.300 0.059 0.000 3.097 92 C HA 0.555 nan 4.460 nan 0.000 0.335 92 C C -0.916 174.095 174.990 0.036 0.000 1.283 92 C CA -0.753 58.282 59.018 0.028 0.000 1.778 92 C CB 1.050 28.798 27.740 0.013 0.000 2.365 92 C HN 0.975 9.153 8.230 0.084 0.103 0.627 93 V N 0.532 120.485 119.914 0.065 0.000 2.808 93 V HA 0.649 nan 4.120 nan 0.000 0.308 93 V C -2.560 173.599 176.094 0.109 0.000 1.099 93 V CA -0.222 62.119 62.300 0.068 0.000 0.920 93 V CB 3.019 34.875 31.823 0.056 0.000 1.014 93 V HN -0.780 7.463 8.190 0.088 0.000 0.425 94 L N 4.819 126.108 121.223 0.109 0.000 2.362 94 L HA 0.829 nan 4.340 nan 0.000 0.275 94 L C -1.774 175.137 176.870 0.068 0.000 0.998 94 L CA -1.024 53.919 54.840 0.173 0.000 0.820 94 L CB 3.272 45.480 42.059 0.249 0.000 1.270 94 L HN 0.458 8.735 8.230 0.077 0.000 0.415 95 V N 4.785 124.696 119.914 -0.006 0.000 2.407 95 V HA 0.426 nan 4.120 nan 0.000 0.291 95 V C -1.409 174.376 176.094 -0.515 0.000 1.018 95 V CA -0.653 61.564 62.300 -0.137 0.000 0.842 95 V CB 2.787 34.611 31.823 0.001 0.000 0.996 95 V HN 0.867 9.100 8.190 0.071 0.000 0.426 96 T N 7.916 122.120 114.554 -0.583 0.000 2.888 96 T HA 0.480 nan 4.350 nan 0.000 0.284 96 T C 0.334 174.645 174.700 -0.648 0.000 1.017 96 T CA -1.125 60.435 62.100 -0.899 0.000 1.022 96 T CB 1.737 70.218 68.868 -0.645 0.000 1.013 96 T HN 0.288 8.337 8.240 -0.317 0.000 0.465 97 E N 4.470 124.124 120.200 -0.909 0.000 2.077 97 E HA -0.343 nan 4.350 nan 0.000 0.193 97 E C 0.717 177.139 176.600 -0.297 0.000 0.989 97 E CA 3.167 59.132 56.400 -0.725 0.000 0.800 97 E CB 0.207 29.587 29.700 -0.534 0.000 0.746 97 E HN 0.062 7.838 8.360 -0.973 0.000 0.452 98 E N -4.614 115.447 120.200 -0.232 0.000 2.333 98 E HA -0.151 nan 4.350 nan 0.000 0.198 98 E C -0.686 175.859 176.600 -0.091 0.000 1.007 98 E CA 1.111 57.437 56.400 -0.124 0.000 0.845 98 E CB -0.144 29.515 29.700 -0.069 0.000 0.766 98 E HN 0.299 8.498 8.360 -0.268 0.000 0.507 99 D N -0.788 119.564 120.400 -0.080 0.000 2.498 99 D HA 0.232 nan 4.640 nan 0.000 0.247 99 D C -0.573 175.777 176.300 0.083 0.000 1.070 99 D CA -0.716 53.277 54.000 -0.013 0.000 0.842 99 D CB 2.772 43.567 40.800 -0.008 0.000 1.361 99 D HN -0.835 7.411 8.370 -0.107 0.060 0.484 100 K N 2.930 123.371 120.400 0.068 0.000 2.009 100 K HA -0.354 nan 4.320 nan 0.000 0.210 100 K C -0.144 176.579 176.600 0.204 0.000 1.049 100 K CA 2.776 59.139 56.287 0.127 0.000 0.929 100 K CB 0.467 32.999 32.500 0.053 0.000 0.714 100 K HN 0.474 8.739 8.250 0.026 0.000 0.440 101 N N -3.703 115.057 118.700 0.101 0.000 2.432 101 N HA 0.074 nan 4.740 nan 0.000 0.292 101 N C -1.869 173.656 175.510 0.026 0.000 1.193 101 N CA -1.060 52.023 53.050 0.055 0.000 0.878 101 N CB 1.878 40.385 38.487 0.033 0.000 1.252 101 N HN -0.491 7.932 8.380 0.071 0.000 0.520 102 A N -0.165 122.654 122.820 -0.002 0.000 2.440 102 A HA 0.063 nan 4.320 nan 0.000 0.251 102 A C -0.294 177.296 177.584 0.009 0.000 1.089 102 A CA 0.092 52.125 52.037 -0.007 0.000 0.779 102 A CB 0.686 19.680 19.000 -0.010 0.000 1.022 102 A HN 0.170 8.475 8.150 -0.008 -0.160 0.492 103 I N 3.617 124.198 120.570 0.019 0.000 2.342 103 I HA 0.018 nan 4.170 nan 0.000 0.291 103 I C -1.132 175.001 176.117 0.026 0.000 1.010 103 I CA 0.252 61.568 61.300 0.026 0.000 1.308 103 I CB 1.291 39.316 38.000 0.043 0.000 1.400 103 I HN 0.190 8.411 8.210 0.019 0.000 0.488 104 I N 7.159 127.738 120.570 0.015 0.000 2.336 104 I HA 0.199 nan 4.170 nan 0.000 0.292 104 I C -0.442 175.676 176.117 0.001 0.000 0.991 104 I CA -2.359 58.947 61.300 0.010 0.000 1.227 104 I CB -0.254 37.748 38.000 0.004 0.000 1.366 104 I HN -0.002 8.215 8.210 0.012 0.000 0.466 105 V N 8.266 128.177 119.914 -0.004 0.000 2.775 105 V HA 0.049 nan 4.120 nan 0.000 0.299 105 V C 0.045 176.118 176.094 -0.035 0.000 1.062 105 V CA -0.369 61.914 62.300 -0.028 0.000 1.063 105 V CB 0.830 32.630 31.823 -0.039 0.000 0.994 105 V HN 0.284 8.476 8.190 0.003 0.000 0.483 106 E N 4.435 124.606 120.200 -0.049 0.000 2.398 106 E HA 0.075 nan 4.350 nan 0.000 0.263 106 E C -1.047 175.530 176.600 -0.038 0.000 1.046 106 E CA -0.736 55.641 56.400 -0.038 0.000 0.908 106 E CB -0.567 29.108 29.700 -0.042 0.000 0.963 106 E HN 0.192 8.512 8.360 -0.066 0.000 0.431 107 P HA -0.208 nan 4.420 nan 0.000 0.217 107 P C 1.719 179.026 177.300 0.012 0.000 1.150 107 P CA 2.594 65.694 63.100 -0.001 0.000 0.832 107 P CB 0.078 31.782 31.700 0.007 0.000 0.787 108 E N -1.888 118.322 120.200 0.017 0.000 2.333 108 E HA -0.200 nan 4.350 nan 0.000 0.198 108 E C 1.176 177.811 176.600 0.058 0.000 1.007 108 E CA 2.360 58.799 56.400 0.065 0.000 0.845 108 E CB -0.497 29.244 29.700 0.068 0.000 0.766 108 E HN 0.625 8.983 8.360 0.008 0.006 0.507 109 K N -4.366 115.952 120.400 -0.137 0.000 2.402 109 K HA 0.193 nan 4.320 nan 0.000 0.204 109 K C -1.146 175.314 176.600 -0.233 0.000 1.056 109 K CA -0.917 55.081 56.287 -0.482 0.000 1.069 109 K CB 1.368 33.475 32.500 -0.655 0.000 0.888 109 K HN -0.212 7.806 8.250 -0.105 0.169 0.546 110 R N -0.466 119.993 120.500 -0.067 0.000 2.543 110 R HA -0.196 nan 4.340 nan 0.000 0.277 110 R C -0.074 176.245 176.300 0.032 0.000 1.074 110 R CA 0.984 57.073 56.100 -0.019 0.000 1.076 110 R CB 0.582 30.880 30.300 -0.005 0.000 0.993 110 R HN -0.650 7.484 8.270 -0.030 0.117 0.459 111 G N 2.434 111.258 108.800 0.040 0.000 3.251 111 G HA2 0.469 nan 3.960 nan 0.000 0.248 111 G HA3 0.469 nan 3.960 nan 0.000 0.248 111 G C -1.575 173.330 174.900 0.009 0.000 1.320 111 G CA -0.796 44.342 45.100 0.064 0.000 0.982 111 G HN -0.406 7.778 8.290 0.029 0.124 0.575 112 K N -2.841 117.521 120.400 -0.063 0.000 2.387 112 K HA 0.224 nan 4.320 nan 0.000 0.198 112 K C -0.958 175.445 176.600 -0.328 0.000 1.022 112 K CA 0.388 56.541 56.287 -0.225 0.000 1.128 112 K CB 0.899 33.193 32.500 -0.344 0.000 0.853 112 K HN 0.096 8.657 8.250 -0.018 -0.322 0.523 113 Y N -0.977 119.348 120.300 0.040 0.000 2.534 113 Y HA 0.611 nan 4.550 nan 0.000 0.329 113 Y C -1.349 174.595 175.900 0.072 0.000 1.154 113 Y CA -0.537 57.597 58.100 0.056 0.000 1.192 113 Y CB 3.112 41.598 38.460 0.044 0.000 1.275 113 Y HN -0.340 8.050 8.280 0.183 0.000 0.491 114 V N 0.177 120.270 119.914 0.298 0.000 2.444 114 V HA 0.576 nan 4.120 nan 0.000 0.294 114 V C -1.766 174.489 176.094 0.268 0.000 1.022 114 V CA -0.678 61.767 62.300 0.242 0.000 0.850 114 V CB 1.507 33.475 31.823 0.242 0.000 0.992 114 V HN 0.800 9.223 8.190 0.389 0.000 0.426 115 V N 6.852 126.910 119.914 0.239 0.000 2.495 115 V HA 0.691 nan 4.120 nan 0.000 0.298 115 V C -1.569 174.718 176.094 0.322 0.000 1.031 115 V CA -1.760 60.692 62.300 0.254 0.000 0.871 115 V CB 2.713 34.670 31.823 0.224 0.000 0.988 115 V HN 0.471 8.796 8.190 0.225 0.000 0.432 116 C N 6.945 126.421 119.300 0.293 0.000 2.322 116 C HA 1.029 nan 4.460 nan 0.000 0.324 116 C C -1.490 173.695 174.990 0.325 0.000 1.284 116 C CA -1.639 57.530 59.018 0.251 0.000 1.606 116 C CB 0.229 28.122 27.740 0.255 0.000 2.251 116 C HN 0.945 9.318 8.230 0.238 0.000 0.502 117 F N 1.598 121.624 119.950 0.127 0.000 2.654 117 F HA 0.604 nan 4.527 nan 0.000 0.308 117 F C -3.057 172.721 175.800 -0.036 0.000 1.108 117 F CA -2.179 55.887 58.000 0.109 0.000 0.957 117 F CB 2.701 41.773 39.000 0.120 0.000 1.309 117 F HN 1.111 9.221 8.300 -0.317 0.000 0.446 118 D N 1.448 121.964 120.400 0.194 0.000 2.392 118 D HA 0.579 nan 4.640 nan 0.000 0.228 118 D C -1.058 175.387 176.300 0.242 0.000 1.074 118 D CA -3.652 50.393 54.000 0.075 0.000 0.838 118 D CB 2.119 42.992 40.800 0.121 0.000 1.067 118 D HN 0.286 8.729 8.370 0.308 0.112 0.511 119 P HA -0.088 nan 4.420 nan 0.000 0.215 119 P C -1.710 175.720 177.300 0.215 0.000 1.153 119 P CA 1.745 65.019 63.100 0.291 0.000 0.853 119 P CB 0.576 32.418 31.700 0.237 0.000 0.788 120 L N -4.895 116.425 121.223 0.162 0.000 2.628 120 L HA 0.235 nan 4.340 nan 0.000 0.258 120 L C -2.722 174.213 176.870 0.110 0.000 1.027 120 L CA -0.104 54.835 54.840 0.164 0.000 0.910 120 L CB 2.399 44.545 42.059 0.144 0.000 1.157 120 L HN -0.839 7.618 8.230 0.126 -0.152 0.452 121 D N 6.957 127.413 120.400 0.094 0.000 2.414 121 D HA 0.043 nan 4.640 nan 0.000 0.242 121 D C 0.583 176.910 176.300 0.044 0.000 1.129 121 D CA 0.847 54.879 54.000 0.053 0.000 0.885 121 D CB 1.268 42.078 40.800 0.017 0.000 1.198 121 D HN 0.586 8.946 8.370 0.105 0.072 0.437 122 G N 3.449 112.270 108.800 0.035 0.000 2.179 122 G HA2 -0.472 nan 3.960 nan 0.000 0.257 122 G HA3 -0.472 nan 3.960 nan 0.000 0.257 122 G C 0.902 175.828 174.900 0.043 0.000 1.010 122 G CA 0.888 46.008 45.100 0.033 0.000 0.736 122 G HN 0.639 8.949 8.290 0.033 0.000 0.513 123 S N 0.777 116.507 115.700 0.051 0.000 2.413 123 S HA -0.519 nan 4.470 nan 0.000 0.237 123 S C 1.863 176.486 174.600 0.040 0.000 1.044 123 S CA 3.205 61.434 58.200 0.049 0.000 1.024 123 S CB -0.640 62.586 63.200 0.044 0.000 0.829 123 S HN -0.602 7.717 8.310 0.053 0.022 0.475 124 S N 4.478 120.201 115.700 0.038 0.000 2.393 124 S HA -0.413 nan 4.470 nan 0.000 0.234 124 S C 1.607 176.228 174.600 0.034 0.000 1.064 124 S CA 2.903 61.125 58.200 0.037 0.000 1.088 124 S CB -0.468 62.758 63.200 0.044 0.000 0.939 124 S HN 0.165 8.476 8.310 0.040 0.023 0.448 125 N N 0.681 119.402 118.700 0.034 0.000 2.521 125 N HA -0.112 nan 4.740 nan 0.000 0.188 125 N C 1.356 176.883 175.510 0.028 0.000 1.146 125 N CA 1.685 54.752 53.050 0.029 0.000 0.893 125 N CB -0.368 38.134 38.487 0.024 0.000 0.975 125 N HN -0.094 8.159 8.380 0.036 0.148 0.451 126 I N 0.979 121.567 120.570 0.030 0.000 2.226 126 I HA -0.529 nan 4.170 nan 0.000 0.245 126 I C 1.465 177.594 176.117 0.020 0.000 1.100 126 I CA 4.123 65.439 61.300 0.027 0.000 1.374 126 I CB -0.287 37.728 38.000 0.025 0.000 1.057 126 I HN -0.113 8.038 8.210 0.031 0.078 0.413 127 D N 0.950 121.362 120.400 0.019 0.000 2.178 127 D HA -0.176 nan 4.640 nan 0.000 0.201 127 D C 0.898 177.207 176.300 0.015 0.000 0.980 127 D CA 2.795 56.805 54.000 0.016 0.000 0.842 127 D CB -0.487 40.323 40.800 0.016 0.000 0.948 127 D HN 0.117 8.500 8.370 0.021 0.000 0.472 128 C N -3.324 115.987 119.300 0.018 0.000 2.791 128 C HA 0.138 nan 4.460 nan 0.000 0.270 128 C C 0.136 175.135 174.990 0.015 0.000 1.257 128 C CA -0.563 58.464 59.018 0.016 0.000 1.699 128 C CB -0.311 27.440 27.740 0.019 0.000 1.904 128 C HN -0.613 7.506 8.230 0.020 0.123 0.603 129 L N -3.210 118.023 121.223 0.016 0.000 3.660 129 L HA -0.518 nan 4.340 nan 0.000 0.440 129 L C -0.781 176.100 176.870 0.018 0.000 1.262 129 L CA 0.482 55.333 54.840 0.018 0.000 0.837 129 L CB -2.527 39.541 42.059 0.014 0.000 1.689 129 L HN -0.376 7.664 8.230 0.018 0.200 0.890 130 V N -0.691 119.234 119.914 0.018 0.000 2.644 130 V HA 0.165 nan 4.120 nan 0.000 0.295 130 V C 0.102 176.206 176.094 0.017 0.000 1.053 130 V CA -0.775 61.532 62.300 0.011 0.000 0.987 130 V CB 1.986 33.811 31.823 0.004 0.000 1.006 130 V HN -0.619 7.584 8.190 0.021 0.000 0.472 131 S N 6.759 122.462 115.700 0.005 0.000 2.596 131 S HA -0.069 nan 4.470 nan 0.000 0.298 131 S C -0.994 173.605 174.600 -0.002 0.000 1.255 131 S CA 1.701 59.904 58.200 0.005 0.000 1.083 131 S CB -0.214 62.969 63.200 -0.028 0.000 0.837 131 S HN 0.213 8.520 8.310 -0.005 0.000 0.499 132 I N -1.460 119.135 120.570 0.042 0.000 3.237 132 I HA 0.948 nan 4.170 nan 0.000 0.308 132 I C -1.047 175.054 176.117 -0.027 0.000 1.093 132 I CA -2.563 58.764 61.300 0.046 0.000 1.001 132 I CB 3.454 41.527 38.000 0.123 0.000 1.245 132 I HN -0.581 7.684 8.210 0.092 0.000 0.485 133 G N -2.495 106.280 108.800 -0.041 0.000 2.608 133 G HA2 0.406 nan 3.960 nan 0.000 0.291 133 G HA3 0.406 nan 3.960 nan 0.000 0.291 133 G C -2.847 172.040 174.900 -0.022 0.000 1.425 133 G CA -0.077 44.884 45.100 -0.231 0.000 0.787 133 G HN -0.205 8.002 8.290 0.033 0.103 0.484 134 T N 1.799 116.355 114.554 0.004 0.000 2.841 134 T HA 0.725 nan 4.350 nan 0.000 0.283 134 T C -1.029 173.786 174.700 0.192 0.000 1.000 134 T CA -0.461 61.754 62.100 0.190 0.000 0.977 134 T CB 1.520 70.568 68.868 0.300 0.000 0.979 134 T HN 0.231 8.404 8.240 -0.111 0.000 0.446 135 I N 4.741 125.433 120.570 0.203 0.000 2.509 135 I HA 0.996 nan 4.170 nan 0.000 0.293 135 I C -1.838 174.385 176.117 0.177 0.000 1.020 135 I CA -1.364 59.992 61.300 0.094 0.000 1.088 135 I CB 2.649 40.692 38.000 0.073 0.000 1.267 135 I HN 0.609 8.963 8.210 0.241 0.000 0.430 136 F N 2.080 122.107 119.950 0.129 0.000 2.631 136 F HA 0.891 nan 4.527 nan 0.000 0.308 136 F C -2.104 173.704 175.800 0.013 0.000 1.097 136 F CA -2.413 55.652 58.000 0.108 0.000 0.952 136 F CB 2.860 41.896 39.000 0.060 0.000 1.307 136 F HN 0.802 8.683 8.300 -0.700 0.000 0.450 137 G N -0.996 107.869 108.800 0.109 0.000 2.662 137 G HA2 0.785 nan 3.960 nan 0.000 0.302 137 G HA3 0.785 nan 3.960 nan 0.000 0.302 137 G C -2.942 171.887 174.900 -0.118 0.000 1.389 137 G CA -0.905 44.117 45.100 -0.130 0.000 0.998 137 G HN 0.800 9.226 8.290 0.227 0.000 0.502 138 I N 3.141 123.582 120.570 -0.214 0.000 2.436 138 I HA 0.747 nan 4.170 nan 0.000 0.289 138 I C -1.915 174.113 176.117 -0.148 0.000 1.010 138 I CA -1.125 60.114 61.300 -0.102 0.000 1.098 138 I CB 2.870 40.812 38.000 -0.096 0.000 1.266 138 I HN 0.909 8.937 8.210 -0.302 0.000 0.434 139 Y N 5.236 125.614 120.300 0.129 0.000 2.429 139 Y HA 0.494 nan 4.550 nan 0.000 0.342 139 Y C -1.621 174.414 175.900 0.224 0.000 1.004 139 Y CA -2.043 56.133 58.100 0.127 0.000 1.075 139 Y CB 3.191 41.697 38.460 0.077 0.000 1.214 139 Y HN 1.037 9.472 8.280 0.259 0.000 0.455 140 R N 1.682 122.385 120.500 0.338 0.000 2.441 140 R HA 0.317 nan 4.340 nan 0.000 0.284 140 R C -0.971 175.342 176.300 0.021 0.000 1.070 140 R CA -0.631 55.521 56.100 0.087 0.000 1.047 140 R CB 1.456 31.763 30.300 0.012 0.000 1.016 140 R HN 0.531 8.990 8.270 0.315 0.000 0.477 141 K N 4.884 125.241 120.400 -0.073 0.000 2.298 141 K HA -0.051 nan 4.320 nan 0.000 0.280 141 K C -0.763 175.800 176.600 -0.061 0.000 1.032 141 K CA 0.504 56.763 56.287 -0.046 0.000 0.958 141 K CB 0.553 33.022 32.500 -0.052 0.000 0.978 141 K HN 0.541 8.681 8.250 -0.183 0.000 0.472 142 N N 1.958 120.633 118.700 -0.042 0.000 2.143 142 N HA 0.120 nan 4.740 nan 0.000 0.229 142 N C -0.599 174.891 175.510 -0.032 0.000 1.294 142 N CA -0.443 52.585 53.050 -0.036 0.000 0.883 142 N CB 1.166 39.639 38.487 -0.023 0.000 1.148 142 N HN 0.353 8.710 8.380 -0.038 0.000 0.511 143 S N 1.885 117.565 115.700 -0.034 0.000 2.520 143 S HA 0.219 nan 4.470 nan 0.000 0.324 143 S C -0.857 173.727 174.600 -0.027 0.000 1.069 143 S CA -1.016 57.166 58.200 -0.030 0.000 1.121 143 S CB 0.637 63.817 63.200 -0.035 0.000 0.971 143 S HN -0.391 7.897 8.310 -0.037 0.000 0.463 144 T N 8.151 122.691 114.554 -0.023 0.000 2.775 144 T HA -0.060 nan 4.350 nan 0.000 0.281 144 T C -1.033 173.657 174.700 -0.017 0.000 0.908 144 T CA 1.722 63.811 62.100 -0.020 0.000 1.123 144 T CB -0.505 68.353 68.868 -0.017 0.000 0.879 144 T HN 0.456 8.683 8.240 -0.022 0.000 0.547 145 D N 4.454 124.845 120.400 -0.016 0.000 2.798 145 D HA -0.056 nan 4.640 nan 0.000 0.265 145 D C -1.913 174.379 176.300 -0.013 0.000 1.223 145 D CA -0.579 53.413 54.000 -0.014 0.000 0.743 145 D CB 1.569 42.360 40.800 -0.015 0.000 1.276 145 D HN -0.444 7.915 8.370 -0.018 0.000 0.421 146 E N 0.838 121.032 120.200 -0.010 0.000 2.480 146 E HA 0.091 nan 4.350 nan 0.000 0.258 146 E C -1.145 175.449 176.600 -0.009 0.000 0.984 146 E CA -1.242 55.153 56.400 -0.008 0.000 0.930 146 E CB -0.208 29.488 29.700 -0.006 0.000 0.936 146 E HN 0.077 8.431 8.360 -0.009 0.000 0.466 147 P HA -0.108 nan 4.420 nan 0.000 0.264 147 P C -1.503 175.793 177.300 -0.006 0.000 1.183 147 P CA 0.487 63.583 63.100 -0.007 0.000 0.763 147 P CB 0.302 32.000 31.700 -0.002 0.000 0.807 148 S N 3.858 119.554 115.700 -0.008 0.000 2.688 148 S HA 0.287 nan 4.470 nan 0.000 0.275 148 S C 0.594 175.187 174.600 -0.013 0.000 1.175 148 S CA -1.895 56.300 58.200 -0.009 0.000 0.818 148 S CB 2.474 65.667 63.200 -0.011 0.000 1.157 148 S HN 0.061 8.641 8.310 -0.011 -0.277 0.482 149 E N 3.492 123.683 120.200 -0.016 0.000 2.200 149 E HA -0.519 nan 4.350 nan 0.000 0.211 149 E C 1.950 178.528 176.600 -0.037 0.000 1.048 149 E CA 3.927 60.311 56.400 -0.027 0.000 0.851 149 E CB -0.465 29.216 29.700 -0.032 0.000 0.747 149 E HN 0.546 8.898 8.360 -0.013 0.000 0.462 150 K N -0.804 119.574 120.400 -0.036 0.000 2.090 150 K HA -0.371 nan 4.320 nan 0.000 0.218 150 K C 2.354 178.917 176.600 -0.062 0.000 1.055 150 K CA 2.977 59.237 56.287 -0.045 0.000 0.941 150 K CB -0.404 32.076 32.500 -0.034 0.000 0.722 150 K HN -0.120 8.097 8.250 -0.029 0.016 0.458 151 D N -2.060 118.310 120.400 -0.051 0.000 2.310 151 D HA -0.159 nan 4.640 nan 0.000 0.212 151 D C 1.145 177.387 176.300 -0.096 0.000 0.965 151 D CA 2.571 56.534 54.000 -0.061 0.000 0.879 151 D CB -0.218 40.566 40.800 -0.026 0.000 0.921 151 D HN -0.253 8.080 8.370 -0.034 0.016 0.510 152 A N -1.435 121.338 122.820 -0.077 0.000 2.147 152 A HA 0.049 nan 4.320 nan 0.000 0.211 152 A C 0.414 177.895 177.584 -0.172 0.000 1.160 152 A CA 1.098 53.091 52.037 -0.073 0.000 0.781 152 A CB 1.083 20.088 19.000 0.008 0.000 0.842 152 A HN 0.013 7.950 8.150 -0.056 0.179 0.475 153 L N -0.653 120.474 121.223 -0.160 0.000 2.583 153 L HA -0.059 nan 4.340 nan 0.000 0.239 153 L C -0.905 175.839 176.870 -0.210 0.000 1.347 153 L CA -0.368 54.383 54.840 -0.148 0.000 1.246 153 L CB -1.918 40.084 42.059 -0.096 0.000 1.496 153 L HN -0.390 7.595 8.230 -0.132 0.166 0.413 154 Q N 0.782 120.352 119.800 -0.383 0.000 2.345 154 Q HA 0.402 nan 4.340 nan 0.000 0.268 154 Q C -2.407 173.442 176.000 -0.251 0.000 1.054 154 Q CA -3.782 51.777 55.803 -0.406 0.000 0.835 154 Q CB 1.979 30.287 28.738 -0.717 0.000 1.339 154 Q HN -0.366 7.553 8.270 -0.491 0.056 0.447 155 P HA -0.123 nan 4.420 nan 0.000 0.265 155 P C 0.368 177.784 177.300 0.193 0.000 1.187 155 P CA -0.046 63.081 63.100 0.044 0.000 0.766 155 P CB 0.861 32.583 31.700 0.037 0.000 0.820 156 G N 1.126 110.073 108.800 0.244 0.000 2.625 156 G HA2 -0.312 nan 3.960 nan 0.000 0.214 156 G HA3 -0.312 nan 3.960 nan 0.000 0.214 156 G C 1.205 176.264 174.900 0.265 0.000 1.132 156 G CA 1.154 46.434 45.100 0.299 0.000 0.782 156 G HN 0.783 9.175 8.290 0.170 0.000 0.538 157 R N 0.988 121.613 120.500 0.207 0.000 2.193 157 R HA -0.224 nan 4.340 nan 0.000 0.229 157 R C 0.871 177.300 176.300 0.214 0.000 1.110 157 R CA 1.568 57.782 56.100 0.189 0.000 0.988 157 R CB -0.282 30.088 30.300 0.116 0.000 0.871 157 R HN -0.158 8.167 8.270 0.164 0.043 0.458 158 N N -2.823 116.026 118.700 0.249 0.000 2.313 158 N HA 0.026 nan 4.740 nan 0.000 0.207 158 N C -0.371 175.331 175.510 0.320 0.000 1.141 158 N CA -0.174 53.032 53.050 0.258 0.000 0.830 158 N CB 0.076 38.684 38.487 0.201 0.000 1.008 158 N HN -0.193 8.181 8.380 0.276 0.172 0.481 159 L N -0.807 120.504 121.223 0.147 0.000 2.371 159 L HA -0.026 nan 4.340 nan 0.000 0.272 159 L C 0.326 177.089 176.870 -0.179 0.000 1.124 159 L CA 0.423 55.125 54.840 -0.230 0.000 0.816 159 L CB 0.640 42.291 42.059 -0.679 0.000 1.129 159 L HN -0.735 7.530 8.230 0.184 0.075 0.448 160 V N 3.265 123.088 119.914 -0.152 0.000 2.500 160 V HA -0.050 nan 4.120 nan 0.000 0.243 160 V C -1.009 174.994 176.094 -0.151 0.000 1.039 160 V CA 1.894 64.165 62.300 -0.049 0.000 1.053 160 V CB 0.481 32.343 31.823 0.065 0.000 0.695 160 V HN 0.669 8.759 8.190 -0.165 0.000 0.463 161 A N -5.402 117.251 122.820 -0.278 0.000 2.604 161 A HA 0.732 nan 4.320 nan 0.000 0.295 161 A C -3.183 174.224 177.584 -0.294 0.000 1.067 161 A CA -0.694 51.209 52.037 -0.223 0.000 0.683 161 A CB 3.288 22.256 19.000 -0.053 0.000 1.281 161 A HN -0.675 7.291 8.150 -0.307 0.000 0.407 162 A N -0.524 122.158 122.820 -0.231 0.000 2.609 162 A HA 1.016 nan 4.320 nan 0.000 0.291 162 A C -2.312 175.110 177.584 -0.270 0.000 1.096 162 A CA -1.092 50.786 52.037 -0.265 0.000 0.684 162 A CB 3.280 22.088 19.000 -0.321 0.000 1.282 162 A HN 0.711 8.802 8.150 -0.098 0.000 0.412 163 G N -2.701 105.670 108.800 -0.715 0.000 2.323 163 G HA2 0.593 nan 3.960 nan 0.000 0.291 163 G HA3 0.593 nan 3.960 nan 0.000 0.291 163 G C -3.465 170.872 174.900 -0.939 0.000 1.278 163 G CA 1.152 45.849 45.100 -0.673 0.000 0.860 163 G HN 0.070 7.788 8.290 -0.952 0.000 0.504 164 Y N -5.458 114.553 120.300 -0.482 0.000 2.638 164 Y HA 0.883 nan 4.550 nan 0.000 0.335 164 Y C -2.988 172.881 175.900 -0.050 0.000 1.155 164 Y CA -2.588 55.349 58.100 -0.272 0.000 1.046 164 Y CB 2.480 40.820 38.460 -0.199 0.000 1.303 164 Y HN 0.611 8.445 8.280 -0.744 0.000 0.460 165 A N -1.090 121.831 122.820 0.168 0.000 2.318 165 A HA 0.797 nan 4.320 nan 0.000 0.324 165 A C -2.788 174.650 177.584 -0.244 0.000 1.170 165 A CA -2.001 50.040 52.037 0.007 0.000 0.810 165 A CB 2.080 21.120 19.000 0.068 0.000 1.198 165 A HN 0.798 9.055 8.150 0.179 0.000 0.484 166 L N 3.748 124.829 121.223 -0.236 0.000 2.294 166 L HA 0.514 nan 4.340 nan 0.000 0.283 166 L C -1.947 174.710 176.870 -0.356 0.000 1.015 166 L CA -1.517 53.118 54.840 -0.342 0.000 0.831 166 L CB 2.540 44.483 42.059 -0.192 0.000 1.217 166 L HN 0.621 8.788 8.230 -0.104 0.000 0.420 167 Y N 6.917 127.240 120.300 0.039 0.000 2.632 167 Y HA 0.216 nan 4.550 nan 0.000 0.336 167 Y C -0.440 175.461 175.900 0.001 0.000 1.237 167 Y CA -1.707 56.407 58.100 0.024 0.000 1.595 167 Y CB -2.359 36.117 38.460 0.028 0.000 1.508 167 Y HN 0.251 8.067 8.280 -0.774 0.000 0.480 168 G N 1.169 110.006 108.800 0.060 0.000 3.310 168 G HA2 0.297 nan 3.960 nan 0.000 0.176 168 G HA3 0.297 nan 3.960 nan 0.000 0.176 168 G C 0.125 175.045 174.900 0.033 0.000 1.307 168 G CA -0.992 44.124 45.100 0.025 0.000 0.935 168 G HN -0.189 8.126 8.290 0.041 0.000 0.628 169 S N 0.382 116.090 115.700 0.014 0.000 2.419 169 S HA -0.270 nan 4.470 nan 0.000 0.233 169 S C -0.101 174.510 174.600 0.019 0.000 1.016 169 S CA 2.400 60.608 58.200 0.014 0.000 0.974 169 S CB -0.167 63.036 63.200 0.005 0.000 0.786 169 S HN 0.490 8.801 8.310 0.002 0.000 0.492 170 A N 0.844 123.677 122.820 0.022 0.000 2.485 170 A HA 0.264 nan 4.320 nan 0.000 0.292 170 A C -2.002 175.615 177.584 0.054 0.000 1.147 170 A CA -0.980 51.074 52.037 0.029 0.000 0.750 170 A CB 2.237 21.248 19.000 0.019 0.000 1.331 170 A HN -0.647 7.493 8.150 0.014 0.018 0.419 171 T N 0.949 115.553 114.554 0.082 0.000 2.837 171 T HA 0.498 nan 4.350 nan 0.000 0.285 171 T C -1.518 173.274 174.700 0.155 0.000 0.984 171 T CA 0.397 62.590 62.100 0.154 0.000 1.049 171 T CB 0.639 69.651 68.868 0.241 0.000 0.947 171 T HN 0.424 8.697 8.240 0.055 0.000 0.472 172 M N 5.510 125.178 119.600 0.114 0.000 2.464 172 M HA 0.754 nan 4.480 nan 0.000 0.308 172 M C -2.588 173.778 176.300 0.111 0.000 1.127 172 M CA -0.932 54.440 55.300 0.120 0.000 0.913 172 M CB 4.251 36.823 32.600 -0.046 0.000 1.689 172 M HN 0.114 8.427 8.290 0.039 0.000 0.445 173 L N 4.951 126.223 121.223 0.082 0.000 2.313 173 L HA 0.765 nan 4.340 nan 0.000 0.283 173 L C -2.426 174.367 176.870 -0.128 0.000 1.013 173 L CA -0.987 53.779 54.840 -0.123 0.000 0.816 173 L CB 2.861 44.620 42.059 -0.500 0.000 1.236 173 L HN 0.518 8.857 8.230 0.181 0.000 0.419 174 V N 6.916 126.610 119.914 -0.367 0.000 2.417 174 V HA 0.726 nan 4.120 nan 0.000 0.291 174 V C -2.045 173.859 176.094 -0.316 0.000 1.024 174 V CA -1.510 60.549 62.300 -0.402 0.000 0.861 174 V CB 1.364 32.730 31.823 -0.762 0.000 0.985 174 V HN 1.058 8.926 8.190 -0.536 0.000 0.436 175 L N 7.780 128.949 121.223 -0.089 0.000 2.385 175 L HA 0.957 nan 4.340 nan 0.000 0.273 175 L C -2.904 174.002 176.870 0.059 0.000 0.990 175 L CA -1.199 53.655 54.840 0.024 0.000 0.821 175 L CB 4.540 46.673 42.059 0.124 0.000 1.279 175 L HN 0.614 8.814 8.230 -0.049 0.000 0.412 176 A N 5.337 128.219 122.820 0.102 0.000 2.356 176 A HA 0.983 nan 4.320 nan 0.000 0.310 176 A C -2.368 175.406 177.584 0.318 0.000 1.075 176 A CA -1.326 50.828 52.037 0.195 0.000 0.746 176 A CB 2.940 22.078 19.000 0.230 0.000 1.221 176 A HN 1.020 9.220 8.150 0.083 0.000 0.443 177 M N 2.514 122.292 119.600 0.297 0.000 2.704 177 M HA 0.389 nan 4.480 nan 0.000 0.284 177 M C 1.238 177.688 176.300 0.250 0.000 1.275 177 M CA -1.372 54.100 55.300 0.288 0.000 0.811 177 M CB 3.512 36.224 32.600 0.186 0.000 1.741 177 M HN 0.515 8.939 8.290 0.223 0.000 0.458 178 V N 0.785 120.835 119.914 0.227 0.000 2.265 178 V HA -0.559 nan 4.120 nan 0.000 0.260 178 V C 1.859 178.000 176.094 0.080 0.000 1.084 178 V CA 3.680 66.069 62.300 0.148 0.000 1.086 178 V CB -1.132 30.757 31.823 0.111 0.000 0.704 178 V HN 0.621 8.952 8.190 0.234 0.000 0.457 179 N N -4.170 114.579 118.700 0.082 0.000 2.412 179 N HA -0.032 nan 4.740 nan 0.000 0.184 179 N C 0.575 176.121 175.510 0.060 0.000 1.101 179 N CA 0.321 53.406 53.050 0.060 0.000 0.881 179 N CB 0.323 38.845 38.487 0.059 0.000 0.969 179 N HN 0.063 8.477 8.380 0.102 0.027 0.459 180 G N -1.934 106.909 108.800 0.072 0.000 2.341 180 G HA2 -0.058 nan 3.960 nan 0.000 0.293 180 G HA3 -0.058 nan 3.960 nan 0.000 0.293 180 G C -3.418 171.517 174.900 0.058 0.000 1.298 180 G CA 0.022 45.150 45.100 0.046 0.000 0.868 180 G HN -0.403 7.827 8.290 0.098 0.118 0.540 181 V N -0.245 119.675 119.914 0.012 0.000 2.495 181 V HA 0.648 nan 4.120 nan 0.000 0.298 181 V C -1.536 174.514 176.094 -0.073 0.000 1.031 181 V CA -1.671 60.619 62.300 -0.016 0.000 0.871 181 V CB 2.048 33.848 31.823 -0.038 0.000 0.988 181 V HN 0.369 8.556 8.190 -0.005 0.000 0.432 182 N N 5.640 124.263 118.700 -0.129 0.000 2.235 182 N HA 0.652 nan 4.740 nan 0.000 0.293 182 N C -2.227 173.032 175.510 -0.418 0.000 1.083 182 N CA -0.297 52.544 53.050 -0.347 0.000 0.801 182 N CB 4.983 43.136 38.487 -0.557 0.000 1.559 182 N HN 0.459 8.794 8.380 -0.076 0.000 0.472 183 C N 1.381 120.363 119.300 -0.530 0.000 2.351 183 C HA 0.882 nan 4.460 nan 0.000 0.326 183 C C -1.343 173.311 174.990 -0.560 0.000 1.272 183 C CA -0.653 58.152 59.018 -0.355 0.000 1.650 183 C CB 0.799 28.445 27.740 -0.156 0.000 2.257 183 C HN 0.715 8.619 8.230 -0.544 0.000 0.505 184 F N 3.551 123.442 119.950 -0.097 0.000 2.518 184 F HA 0.596 nan 4.527 nan 0.000 0.323 184 F C -1.885 174.002 175.800 0.145 0.000 1.129 184 F CA -1.651 56.341 58.000 -0.013 0.000 0.920 184 F CB 3.420 42.383 39.000 -0.062 0.000 1.160 184 F HN 0.806 9.161 8.300 0.092 0.000 0.440 185 M N 3.454 123.227 119.600 0.288 0.000 2.209 185 M HA 0.533 nan 4.480 nan 0.000 0.355 185 M C -1.836 174.584 176.300 0.200 0.000 1.171 185 M CA -1.590 53.840 55.300 0.216 0.000 1.069 185 M CB 2.286 34.944 32.600 0.097 0.000 1.622 185 M HN 0.664 9.092 8.290 0.230 0.000 0.459 186 L N 5.989 127.243 121.223 0.052 0.000 2.367 186 L HA 0.217 nan 4.340 nan 0.000 0.275 186 L C -1.377 175.402 176.870 -0.152 0.000 1.129 186 L CA 0.289 54.946 54.840 -0.305 0.000 0.839 186 L CB 0.953 42.696 42.059 -0.527 0.000 1.133 186 L HN 0.119 8.416 8.230 0.112 0.000 0.453 187 D N 7.661 127.969 120.400 -0.152 0.000 2.428 187 D HA 0.353 nan 4.640 nan 0.000 0.221 187 D C -0.950 175.278 176.300 -0.120 0.000 1.123 187 D CA -3.335 50.611 54.000 -0.091 0.000 0.869 187 D CB 1.575 42.344 40.800 -0.052 0.000 1.032 187 D HN 0.147 8.410 8.370 -0.179 0.000 0.506 188 P HA -0.046 nan 4.420 nan 0.000 0.226 188 P C -0.411 176.844 177.300 -0.074 0.000 1.153 188 P CA 0.681 63.718 63.100 -0.105 0.000 0.777 188 P CB 0.090 31.739 31.700 -0.085 0.000 0.794 189 A N -0.296 122.491 122.820 -0.055 0.000 1.930 189 A HA -0.152 nan 4.320 nan 0.000 0.217 189 A C 1.009 178.569 177.584 -0.039 0.000 1.175 189 A CA 2.038 54.052 52.037 -0.039 0.000 0.627 189 A CB 0.245 19.229 19.000 -0.026 0.000 0.815 189 A HN 0.140 8.474 8.150 -0.054 -0.217 0.443 190 I N -8.983 111.560 120.570 -0.046 0.000 4.025 190 I HA 0.323 nan 4.170 nan 0.000 0.336 190 I C 0.614 176.698 176.117 -0.056 0.000 1.390 190 I CA -1.238 60.039 61.300 -0.039 0.000 1.099 190 I CB 0.677 38.664 38.000 -0.022 0.000 1.049 190 I HN -0.809 7.516 8.210 -0.052 -0.146 0.394 191 G N 1.668 110.413 108.800 -0.092 0.000 2.338 191 G HA2 -0.438 nan 3.960 nan 0.000 0.296 191 G HA3 -0.438 nan 3.960 nan 0.000 0.296 191 G C -1.623 173.202 174.900 -0.126 0.000 1.040 191 G CA 0.909 45.934 45.100 -0.125 0.000 1.004 191 G HN -0.149 7.973 8.290 -0.098 0.110 0.509 192 E N -1.458 118.654 120.200 -0.147 0.000 2.275 192 E HA 0.397 nan 4.350 nan 0.000 0.270 192 E C -1.967 174.576 176.600 -0.095 0.000 0.882 192 E CA -2.279 54.079 56.400 -0.069 0.000 0.758 192 E CB 4.176 33.870 29.700 -0.010 0.000 1.195 192 E HN -0.750 7.508 8.360 -0.170 0.000 0.419 193 F N 3.689 123.633 119.950 -0.010 0.000 2.411 193 F HA 0.399 nan 4.527 nan 0.000 0.355 193 F C -0.314 175.542 175.800 0.093 0.000 1.117 193 F CA -0.055 57.959 58.000 0.023 0.000 1.139 193 F CB 1.207 40.169 39.000 -0.063 0.000 1.120 193 F HN 0.412 8.855 8.300 0.238 0.000 0.493 194 I N 4.007 124.776 120.570 0.332 0.000 2.377 194 I HA 0.337 nan 4.170 nan 0.000 0.293 194 I C -1.596 174.696 176.117 0.291 0.000 0.987 194 I CA -1.306 60.152 61.300 0.263 0.000 1.185 194 I CB 2.516 40.593 38.000 0.129 0.000 1.341 194 I HN 0.781 9.171 8.210 0.300 0.000 0.455 195 L N 8.773 130.132 121.223 0.225 0.000 2.456 195 L HA 0.109 nan 4.340 nan 0.000 0.277 195 L C -0.938 175.837 176.870 -0.159 0.000 1.124 195 L CA 0.930 55.653 54.840 -0.195 0.000 0.880 195 L CB 0.074 41.984 42.059 -0.249 0.000 1.192 195 L HN 0.050 8.435 8.230 0.258 0.000 0.463 196 V N 2.037 121.827 119.914 -0.206 0.000 3.212 196 V HA 0.284 nan 4.120 nan 0.000 0.244 196 V C -0.112 175.894 176.094 -0.146 0.000 1.151 196 V CA 0.207 62.436 62.300 -0.118 0.000 1.119 196 V CB 0.678 32.468 31.823 -0.055 0.000 0.838 196 V HN 0.293 8.296 8.190 -0.312 0.000 0.470 197 D N 1.617 121.881 120.400 -0.226 0.000 2.757 197 D HA 0.317 nan 4.640 nan 0.000 0.249 197 D C -2.213 173.938 176.300 -0.247 0.000 1.168 197 D CA -0.573 53.318 54.000 -0.181 0.000 0.870 197 D CB 3.213 43.935 40.800 -0.130 0.000 1.411 197 D HN -0.319 7.850 8.370 -0.336 0.000 0.525 198 R N 3.571 123.970 120.500 -0.168 0.000 2.387 198 R HA 0.369 nan 4.340 nan 0.000 0.314 198 R C -0.584 175.665 176.300 -0.084 0.000 0.958 198 R CA -0.919 55.094 56.100 -0.143 0.000 0.846 198 R CB 1.155 31.405 30.300 -0.083 0.000 1.147 198 R HN 0.306 8.504 8.270 -0.121 0.000 0.447 199 N N 1.449 120.108 118.700 -0.068 0.000 2.708 199 N HA -0.400 nan 4.740 nan 0.000 0.255 199 N C -0.146 175.335 175.510 -0.047 0.000 1.046 199 N CA 0.641 53.670 53.050 -0.036 0.000 0.715 199 N CB -0.621 37.859 38.487 -0.011 0.000 0.895 199 N HN 0.135 8.462 8.380 -0.088 0.000 0.545 200 V N -0.607 119.268 119.914 -0.065 0.000 2.540 200 V HA -0.200 nan 4.120 nan 0.000 0.297 200 V C -1.146 174.917 176.094 -0.052 0.000 1.024 200 V CA 1.494 63.755 62.300 -0.064 0.000 1.105 200 V CB -0.067 31.710 31.823 -0.077 0.000 0.938 200 V HN -0.293 7.849 8.190 -0.079 0.000 0.482 201 K N 4.566 124.937 120.400 -0.049 0.000 2.378 201 K HA 0.368 nan 4.320 nan 0.000 0.252 201 K C -1.177 175.394 176.600 -0.048 0.000 0.931 201 K CA -1.610 54.650 56.287 -0.045 0.000 0.794 201 K CB 2.720 35.197 32.500 -0.038 0.000 1.181 201 K HN -0.222 7.998 8.250 -0.050 0.000 0.425 202 I N 2.671 123.213 120.570 -0.047 0.000 2.662 202 I HA 0.015 nan 4.170 nan 0.000 0.291 202 I C -0.248 175.837 176.117 -0.054 0.000 1.046 202 I CA -0.553 60.717 61.300 -0.051 0.000 1.361 202 I CB 1.537 39.514 38.000 -0.040 0.000 1.429 202 I HN 0.511 8.598 8.210 -0.043 0.098 0.558 203 K N 7.417 127.774 120.400 -0.073 0.000 2.414 203 K HA -0.108 nan 4.320 nan 0.000 0.272 203 K C -0.668 175.901 176.600 -0.052 0.000 0.993 203 K CA 1.024 57.264 56.287 -0.078 0.000 0.964 203 K CB 0.406 32.828 32.500 -0.129 0.000 0.925 203 K HN 0.300 8.498 8.250 -0.086 0.000 0.487 204 K N 0.306 120.682 120.400 -0.038 0.000 2.057 204 K HA -0.244 nan 4.320 nan 0.000 0.206 204 K C 0.243 176.843 176.600 0.000 0.000 1.050 204 K CA 2.432 58.709 56.287 -0.016 0.000 0.935 204 K CB 0.496 32.990 32.500 -0.010 0.000 0.715 204 K HN 0.246 8.470 8.250 -0.044 0.000 0.439 205 K N -2.974 117.421 120.400 -0.008 0.000 2.443 205 K HA 0.204 nan 4.320 nan 0.000 0.252 205 K C -0.805 175.768 176.600 -0.045 0.000 0.933 205 K CA -1.613 54.687 56.287 0.023 0.000 0.792 205 K CB 2.353 34.884 32.500 0.052 0.000 1.185 205 K HN -0.706 7.525 8.250 -0.032 0.000 0.425 206 G N 2.585 111.356 108.800 -0.049 0.000 2.795 206 G HA2 0.447 nan 3.960 nan 0.000 0.267 206 G HA3 0.447 nan 3.960 nan 0.000 0.267 206 G C -1.562 173.079 174.900 -0.432 0.000 1.362 206 G CA -1.416 43.568 45.100 -0.193 0.000 1.048 206 G HN 0.661 9.360 8.290 0.051 -0.379 0.547 207 S N -2.694 112.674 115.700 -0.553 0.000 3.041 207 S HA 0.124 nan 4.470 nan 0.000 0.250 207 S C -1.321 172.962 174.600 -0.527 0.000 0.898 207 S CA 0.165 57.767 58.200 -0.996 0.000 1.100 207 S CB 1.167 64.061 63.200 -0.511 0.000 1.149 207 S HN 0.220 8.321 8.310 -0.348 0.000 0.540 208 I N 1.081 121.535 120.570 -0.194 0.000 2.644 208 I HA 0.675 nan 4.170 nan 0.000 0.291 208 I C -2.333 173.936 176.117 0.254 0.000 1.180 208 I CA -0.475 60.870 61.300 0.074 0.000 1.040 208 I CB 4.174 42.239 38.000 0.109 0.000 1.255 208 I HN -0.738 7.365 8.210 -0.178 0.000 0.422 209 Y N 4.369 124.827 120.300 0.265 0.000 2.528 209 Y HA 0.803 nan 4.550 nan 0.000 0.335 209 Y C -2.319 173.700 175.900 0.199 0.000 1.093 209 Y CA -3.143 55.112 58.100 0.258 0.000 1.134 209 Y CB 2.590 41.187 38.460 0.227 0.000 1.253 209 Y HN 0.361 8.641 8.280 0.000 0.000 0.478 210 S N -0.034 115.794 115.700 0.213 0.000 2.776 210 S HA 0.250 nan 4.470 nan 0.000 0.284 210 S C -2.192 172.467 174.600 0.099 0.000 1.160 210 S CA -0.614 57.701 58.200 0.192 0.000 1.051 210 S CB 1.670 65.109 63.200 0.399 0.000 1.037 210 S HN 0.138 8.627 8.310 0.299 0.000 0.485 211 I N 2.672 123.196 120.570 -0.076 0.000 2.918 211 I HA 0.178 nan 4.170 nan 0.000 0.301 211 I C -2.581 173.089 176.117 -0.745 0.000 1.312 211 I CA -0.955 60.117 61.300 -0.381 0.000 1.007 211 I CB 4.008 41.897 38.000 -0.184 0.000 1.281 211 I HN -0.115 8.053 8.210 -0.070 0.000 0.440 212 N N 5.282 123.459 118.700 -0.871 0.000 2.605 212 N HA -0.028 nan 4.740 nan 0.000 0.258 212 N C 0.885 176.363 175.510 -0.053 0.000 1.156 212 N CA -0.890 51.792 53.050 -0.613 0.000 1.008 212 N CB -1.019 37.343 38.487 -0.208 0.000 1.354 212 N HN 0.507 8.475 8.380 -0.686 0.000 0.509 213 E N 5.837 126.022 120.200 -0.026 0.000 2.455 213 E HA -0.299 nan 4.350 nan 0.000 0.202 213 E C 1.717 178.244 176.600 -0.123 0.000 1.045 213 E CA 1.964 58.418 56.400 0.090 0.000 0.872 213 E CB -0.257 29.499 29.700 0.093 0.000 0.792 213 E HN -0.175 8.099 8.360 -0.118 0.015 0.542 214 G N -1.245 107.412 108.800 -0.238 0.000 2.708 214 G HA2 -0.145 nan 3.960 nan 0.000 0.210 214 G HA3 -0.145 nan 3.960 nan 0.000 0.210 214 G C 0.460 175.071 174.900 -0.481 0.000 1.141 214 G CA 0.974 45.867 45.100 -0.344 0.000 0.788 214 G HN -0.272 8.103 8.290 -0.233 -0.225 0.531 215 Y N -1.155 118.928 120.300 -0.362 0.000 2.485 215 Y HA 0.098 nan 4.550 nan 0.000 0.260 215 Y C 0.531 175.756 175.900 -1.125 0.000 1.173 215 Y CA -1.665 56.117 58.100 -0.530 0.000 1.252 215 Y CB -1.092 37.175 38.460 -0.321 0.000 1.123 215 Y HN -0.628 7.403 8.280 -0.309 0.064 0.524 216 A N 0.835 123.050 122.820 -1.009 0.000 1.971 216 A HA -0.444 nan 4.320 nan 0.000 0.222 216 A C 1.834 179.141 177.584 -0.460 0.000 1.182 216 A CA 3.590 55.106 52.037 -0.868 0.000 0.649 216 A CB -0.874 17.938 19.000 -0.314 0.000 0.818 216 A HN 0.022 7.596 8.150 -0.664 0.177 0.458 217 K N -3.025 117.198 120.400 -0.295 0.000 2.152 217 K HA -0.289 nan 4.320 nan 0.000 0.206 217 K C 1.399 177.930 176.600 -0.116 0.000 1.048 217 K CA 2.464 58.661 56.287 -0.150 0.000 0.933 217 K CB -0.167 32.273 32.500 -0.099 0.000 0.721 217 K HN 0.253 8.311 8.250 -0.293 0.017 0.447 218 E N -4.906 115.204 120.200 -0.150 0.000 2.474 218 E HA 0.058 nan 4.350 nan 0.000 0.195 218 E C 0.047 176.687 176.600 0.066 0.000 1.039 218 E CA -0.359 56.020 56.400 -0.036 0.000 0.881 218 E CB 0.669 30.374 29.700 0.007 0.000 0.970 218 E HN -0.495 7.597 8.360 -0.242 0.123 0.486 219 F N -0.918 119.035 119.950 0.005 0.000 2.443 219 F HA 0.007 nan 4.527 nan 0.000 0.353 219 F C 0.855 176.632 175.800 -0.039 0.000 1.101 219 F CA -2.019 55.967 58.000 -0.023 0.000 1.226 219 F CB 0.046 39.027 39.000 -0.031 0.000 1.140 219 F HN -0.885 7.352 8.300 -0.105 0.000 0.557 220 D N 3.795 124.274 120.400 0.133 0.000 2.364 220 D HA -0.004 nan 4.640 nan 0.000 0.236 220 D C -0.582 175.675 176.300 -0.073 0.000 1.221 220 D CA -0.584 53.420 54.000 0.007 0.000 0.891 220 D CB -0.586 40.193 40.800 -0.035 0.000 1.190 220 D HN 0.278 8.732 8.370 0.140 0.000 0.449 221 P HA -0.073 nan 4.420 nan 0.000 0.229 221 P C -0.386 176.702 177.300 -0.354 0.000 1.160 221 P CA 1.643 64.655 63.100 -0.148 0.000 0.777 221 P CB 0.058 31.744 31.700 -0.023 0.000 0.814 222 A N -0.793 121.633 122.820 -0.657 0.000 1.930 222 A HA -0.145 nan 4.320 nan 0.000 0.215 222 A C 1.880 179.190 177.584 -0.456 0.000 1.176 222 A CA 3.103 54.642 52.037 -0.830 0.000 0.632 222 A CB -0.596 17.524 19.000 -1.467 0.000 0.819 222 A HN -0.015 7.970 8.150 -0.617 -0.205 0.445 223 I N -1.873 118.470 120.570 -0.380 0.000 2.179 223 I HA -0.483 nan 4.170 nan 0.000 0.242 223 I C 1.872 177.917 176.117 -0.120 0.000 1.088 223 I CA 2.645 63.805 61.300 -0.233 0.000 1.357 223 I CB -1.365 36.421 38.000 -0.357 0.000 1.051 223 I HN 0.026 8.293 8.210 -0.435 -0.318 0.409 224 T N 1.837 116.355 114.554 -0.060 0.000 2.720 224 T HA -0.384 nan 4.350 nan 0.000 0.268 224 T C 1.903 176.586 174.700 -0.029 0.000 1.037 224 T CA 5.113 67.220 62.100 0.013 0.000 1.144 224 T CB -0.663 68.231 68.868 0.044 0.000 0.864 224 T HN -0.139 8.061 8.240 -0.066 0.000 0.444 225 E N 1.525 121.698 120.200 -0.046 0.000 2.106 225 E HA -0.356 nan 4.350 nan 0.000 0.192 225 E C 1.553 178.120 176.600 -0.056 0.000 0.984 225 E CA 2.940 59.323 56.400 -0.029 0.000 0.806 225 E CB 0.016 29.724 29.700 0.014 0.000 0.750 225 E HN -0.322 7.987 8.360 -0.085 0.000 0.458 226 Y N 0.746 120.950 120.300 -0.159 0.000 2.070 226 Y HA -0.416 nan 4.550 nan 0.000 0.280 226 Y C 2.100 177.852 175.900 -0.247 0.000 1.148 226 Y CA 3.377 61.365 58.100 -0.186 0.000 1.125 226 Y CB -0.028 38.318 38.460 -0.190 0.000 0.975 226 Y HN -0.390 7.911 8.280 0.035 0.000 0.492 227 I N -2.264 118.068 120.570 -0.398 0.000 2.208 227 I HA -0.662 nan 4.170 nan 0.000 0.245 227 I C 2.245 178.118 176.117 -0.406 0.000 1.097 227 I CA 4.014 64.995 61.300 -0.532 0.000 1.363 227 I CB -0.333 37.510 38.000 -0.262 0.000 1.051 227 I HN -0.089 8.020 8.210 -0.168 0.000 0.413 228 Q N -2.006 117.684 119.800 -0.184 0.000 2.123 228 Q HA -0.293 nan 4.340 nan 0.000 0.199 228 Q C 2.515 178.491 176.000 -0.040 0.000 0.966 228 Q CA 2.591 58.391 55.803 -0.005 0.000 0.845 228 Q CB -0.659 28.096 28.738 0.028 0.000 0.907 228 Q HN -0.529 7.651 8.270 -0.150 0.000 0.439 229 R N -0.153 120.232 120.500 -0.192 0.000 2.148 229 R HA -0.247 nan 4.340 nan 0.000 0.227 229 R C 2.024 178.108 176.300 -0.359 0.000 1.103 229 R CA 2.769 58.739 56.100 -0.217 0.000 0.983 229 R CB -0.180 29.979 30.300 -0.235 0.000 0.874 229 R HN -0.074 7.990 8.270 -0.225 0.071 0.451 230 K N -2.306 117.742 120.400 -0.587 0.000 2.103 230 K HA -0.129 nan 4.320 nan 0.000 0.204 230 K C 1.846 178.230 176.600 -0.360 0.000 1.052 230 K CA 2.099 57.990 56.287 -0.660 0.000 0.945 230 K CB -0.079 31.840 32.500 -0.967 0.000 0.722 230 K HN -0.139 7.596 8.250 -0.663 0.118 0.443 231 K N -1.727 118.480 120.400 -0.321 0.000 2.137 231 K HA -0.108 nan 4.320 nan 0.000 0.202 231 K C 1.120 177.418 176.600 -0.503 0.000 1.052 231 K CA 2.544 58.616 56.287 -0.357 0.000 0.961 231 K CB 0.788 33.045 32.500 -0.405 0.000 0.741 231 K HN -0.340 7.626 8.250 -0.338 0.081 0.452 232 F N -1.458 118.429 119.950 -0.106 0.000 2.451 232 F HA 0.279 nan 4.527 nan 0.000 0.367 232 F C -2.294 173.451 175.800 -0.092 0.000 1.100 232 F CA -3.113 54.843 58.000 -0.073 0.000 1.171 232 F CB -0.024 38.939 39.000 -0.062 0.000 1.405 232 F HN -0.022 8.194 8.300 0.038 0.106 0.482 233 P HA 0.130 nan 4.420 nan 0.000 0.264 233 P C -2.352 174.964 177.300 0.026 0.000 1.193 233 P CA -0.753 62.342 63.100 -0.008 0.000 0.763 233 P CB -0.127 31.563 31.700 -0.017 0.000 0.810 234 P HA -0.115 nan 4.420 nan 0.000 0.217 234 P C -0.636 176.671 177.300 0.012 0.000 1.150 234 P CA 1.198 64.303 63.100 0.008 0.000 0.832 234 P CB 0.153 31.850 31.700 -0.006 0.000 0.787 235 D N -2.088 118.319 120.400 0.011 0.000 2.469 235 D HA -0.036 nan 4.640 nan 0.000 0.278 235 D C -0.860 175.453 176.300 0.022 0.000 1.231 235 D CA -1.195 52.813 54.000 0.014 0.000 1.075 235 D CB 0.882 41.690 40.800 0.013 0.000 1.121 235 D HN -0.100 8.260 8.370 0.006 0.014 0.571 236 N N -1.429 117.285 118.700 0.022 0.000 3.131 236 N HA 0.091 nan 4.740 nan 0.000 0.312 236 N C -1.378 174.149 175.510 0.029 0.000 1.433 236 N CA -0.355 52.711 53.050 0.026 0.000 1.141 236 N CB 0.290 38.791 38.487 0.023 0.000 1.431 236 N HN 0.235 8.627 8.380 0.020 0.000 0.523 237 S N 1.372 117.091 115.700 0.032 0.000 2.614 237 S HA 0.010 nan 4.470 nan 0.000 0.265 237 S C -0.651 173.978 174.600 0.049 0.000 1.303 237 S CA 0.461 58.688 58.200 0.045 0.000 1.000 237 S CB 0.864 64.097 63.200 0.054 0.000 0.935 237 S HN -0.608 7.674 8.310 0.027 0.044 0.551 238 A N 1.692 124.552 122.820 0.066 0.000 2.401 238 A HA 0.223 nan 4.320 nan 0.000 0.259 238 A C -1.949 175.701 177.584 0.110 0.000 1.103 238 A CA -1.309 50.769 52.037 0.067 0.000 0.789 238 A CB -0.899 18.140 19.000 0.065 0.000 1.035 238 A HN 0.032 8.227 8.150 0.076 0.000 0.491 239 P HA 0.081 nan 4.420 nan 0.000 0.274 239 P C -1.490 175.980 177.300 0.283 0.000 1.256 239 P CA -0.566 62.599 63.100 0.108 0.000 0.795 239 P CB 0.573 32.265 31.700 -0.014 0.000 1.038 240 Y N -0.463 119.876 120.300 0.064 0.000 2.304 240 Y HA -0.020 nan 4.550 nan 0.000 0.327 240 Y C 0.698 176.680 175.900 0.136 0.000 1.209 240 Y CA -0.442 57.740 58.100 0.138 0.000 1.299 240 Y CB 0.842 39.456 38.460 0.256 0.000 1.249 240 Y HN -0.203 8.258 8.280 0.302 0.000 0.519 241 G N -0.091 108.805 108.800 0.161 0.000 2.539 241 G HA2 0.076 nan 3.960 nan 0.000 0.258 241 G HA3 0.076 nan 3.960 nan 0.000 0.258 241 G C -2.627 172.212 174.900 -0.101 0.000 1.202 241 G CA -0.756 44.369 45.100 0.042 0.000 0.851 241 G HN 0.503 8.846 8.290 0.088 0.000 0.556 242 A N 0.943 123.630 122.820 -0.222 0.000 2.350 242 A HA 0.767 nan 4.320 nan 0.000 0.324 242 A C -1.040 176.427 177.584 -0.194 0.000 1.118 242 A CA -0.934 50.814 52.037 -0.481 0.000 0.783 242 A CB 1.836 20.500 19.000 -0.560 0.000 1.236 242 A HN -0.050 8.029 8.150 -0.118 0.000 0.457 243 R N 2.669 123.096 120.500 -0.122 0.000 2.604 243 R HA 0.267 nan 4.340 nan 0.000 0.281 243 R C -2.422 173.969 176.300 0.150 0.000 1.020 243 R CA -0.985 55.121 56.100 0.011 0.000 0.899 243 R CB 3.881 34.191 30.300 0.017 0.000 1.205 243 R HN 0.134 8.297 8.270 -0.178 0.000 0.450 244 Y N 1.388 121.701 120.300 0.021 0.000 2.301 244 Y HA 0.034 nan 4.550 nan 0.000 0.334 244 Y C -1.474 174.475 175.900 0.082 0.000 1.158 244 Y CA -0.103 58.051 58.100 0.090 0.000 1.266 244 Y CB 0.616 39.130 38.460 0.089 0.000 1.153 244 Y HN -0.273 8.101 8.280 0.157 0.000 0.453 245 V N 6.715 126.540 119.914 -0.148 0.000 2.427 245 V HA -0.122 nan 4.120 nan 0.000 0.248 245 V C 0.507 176.462 176.094 -0.232 0.000 1.051 245 V CA 2.137 64.355 62.300 -0.137 0.000 1.048 245 V CB 0.137 31.890 31.823 -0.116 0.000 0.666 245 V HN 0.592 9.193 8.190 -0.146 -0.498 0.456 246 G N -1.207 107.260 108.800 -0.555 0.000 2.130 246 G HA2 -0.373 nan 3.960 nan 0.000 0.216 246 G HA3 -0.373 nan 3.960 nan 0.000 0.216 246 G C -1.461 173.334 174.900 -0.175 0.000 0.999 246 G CA -0.124 44.727 45.100 -0.416 0.000 0.686 246 G HN -0.094 8.035 8.290 -0.770 -0.301 0.515 247 S N -0.960 114.626 115.700 -0.190 0.000 2.677 247 S HA 0.354 nan 4.470 nan 0.000 0.283 247 S C -0.002 174.489 174.600 -0.182 0.000 1.159 247 S CA -2.618 55.513 58.200 -0.115 0.000 1.001 247 S CB 1.673 64.819 63.200 -0.089 0.000 1.032 247 S HN -0.824 7.516 8.310 -0.263 -0.188 0.487 248 M N 7.882 127.383 119.600 -0.165 0.000 2.080 248 M HA -0.353 nan 4.480 nan 0.000 0.260 248 M C 0.829 176.882 176.300 -0.411 0.000 1.068 248 M CA 4.410 59.523 55.300 -0.313 0.000 1.109 248 M CB 0.151 32.642 32.600 -0.182 0.000 1.342 248 M HN 0.410 8.763 8.290 -0.090 -0.118 0.405 249 V N -2.723 116.998 119.914 -0.323 0.000 2.407 249 V HA -0.389 nan 4.120 nan 0.000 0.248 249 V C 1.490 177.381 176.094 -0.338 0.000 1.055 249 V CA 4.028 66.071 62.300 -0.428 0.000 1.049 249 V CB -1.388 30.230 31.823 -0.342 0.000 0.662 249 V HN -0.435 7.819 8.190 -0.231 -0.202 0.455 250 A N -1.466 121.218 122.820 -0.226 0.000 1.929 250 A HA -0.298 nan 4.320 nan 0.000 0.216 250 A C 1.932 179.434 177.584 -0.137 0.000 1.176 250 A CA 3.155 55.110 52.037 -0.137 0.000 0.628 250 A CB -0.685 18.251 19.000 -0.106 0.000 0.816 250 A HN -0.036 7.985 8.150 -0.214 0.000 0.444 251 D N -0.748 119.507 120.400 -0.241 0.000 2.123 251 D HA -0.168 nan 4.640 nan 0.000 0.200 251 D C 2.521 178.670 176.300 -0.252 0.000 0.976 251 D CA 3.689 57.559 54.000 -0.215 0.000 0.831 251 D CB 0.080 40.722 40.800 -0.263 0.000 0.974 251 D HN -0.303 7.887 8.370 -0.299 0.000 0.469 252 V N 0.123 119.764 119.914 -0.455 0.000 2.343 252 V HA -0.387 nan 4.120 nan 0.000 0.247 252 V C 1.767 177.747 176.094 -0.191 0.000 1.051 252 V CA 4.672 66.763 62.300 -0.347 0.000 1.036 252 V CB -0.614 30.939 31.823 -0.450 0.000 0.654 252 V HN 0.232 8.069 8.190 -0.588 0.000 0.451 253 H N 0.223 119.149 119.070 -0.240 0.000 2.321 253 H HA -0.335 nan 4.556 nan 0.000 0.300 253 H C 1.729 177.058 175.328 0.001 0.000 1.087 253 H CA 4.191 60.204 56.048 -0.059 0.000 1.319 253 H CB 0.181 29.924 29.762 -0.032 0.000 1.379 253 H HN 0.001 8.162 8.280 -0.199 0.000 0.501 254 R N -1.787 118.714 120.500 0.002 0.000 2.105 254 R HA -0.387 nan 4.340 nan 0.000 0.239 254 R C 2.227 178.549 176.300 0.038 0.000 1.135 254 R CA 3.763 59.880 56.100 0.029 0.000 0.967 254 R CB -0.147 30.180 30.300 0.045 0.000 0.861 254 R HN -0.258 8.028 8.270 0.026 0.000 0.442 255 T N 2.393 116.954 114.554 0.012 0.000 2.674 255 T HA -0.248 nan 4.350 nan 0.000 0.265 255 T C 2.271 176.963 174.700 -0.014 0.000 1.039 255 T CA 4.543 66.666 62.100 0.039 0.000 1.150 255 T CB -0.549 68.353 68.868 0.056 0.000 0.864 255 T HN -0.378 7.775 8.240 -0.014 0.078 0.427 256 L N 1.088 122.267 121.223 -0.072 0.000 2.012 256 L HA -0.311 nan 4.340 nan 0.000 0.210 256 L C 1.302 178.106 176.870 -0.111 0.000 1.073 256 L CA 3.394 58.178 54.840 -0.093 0.000 0.748 256 L CB -0.076 41.915 42.059 -0.114 0.000 0.891 256 L HN -0.093 8.080 8.230 -0.095 0.000 0.431 257 V N -3.107 116.714 119.914 -0.156 0.000 2.591 257 V HA -0.218 nan 4.120 nan 0.000 0.249 257 V C 0.914 177.025 176.094 0.027 0.000 1.053 257 V CA 2.887 65.133 62.300 -0.091 0.000 1.068 257 V CB 0.065 31.800 31.823 -0.146 0.000 0.689 257 V HN -0.303 7.744 8.190 -0.214 0.015 0.462 258 Y N -2.843 117.412 120.300 -0.075 0.000 2.432 258 Y HA 0.126 nan 4.550 nan 0.000 0.252 258 Y C -1.362 174.510 175.900 -0.047 0.000 1.097 258 Y CA -0.196 57.873 58.100 -0.052 0.000 1.250 258 Y CB 3.771 42.206 38.460 -0.043 0.000 1.245 258 Y HN -0.188 8.147 8.280 0.091 0.000 0.522 259 G N -2.184 106.518 108.800 -0.164 0.000 2.707 259 G HA2 -0.386 nan 3.960 nan 0.000 0.686 259 G HA3 -0.386 nan 3.960 nan 0.000 0.686 259 G C -1.249 173.612 174.900 -0.065 0.000 1.315 259 G CA -0.448 44.559 45.100 -0.155 0.000 0.832 259 G HN -0.326 7.828 8.290 -0.047 0.108 0.573 260 G N -1.077 107.720 108.800 -0.004 0.000 2.342 260 G HA2 -0.206 nan 3.960 nan 0.000 0.220 260 G HA3 -0.206 nan 3.960 nan 0.000 0.220 260 G C -2.802 172.198 174.900 0.166 0.000 1.243 260 G CA -0.363 44.793 45.100 0.094 0.000 1.083 260 G HN 0.087 8.373 8.290 -0.007 0.000 0.500 261 I N -0.662 120.054 120.570 0.244 0.000 2.827 261 I HA 0.982 nan 4.170 nan 0.000 0.298 261 I C -2.980 173.314 176.117 0.296 0.000 1.235 261 I CA -2.456 58.990 61.300 0.244 0.000 1.021 261 I CB 3.867 42.015 38.000 0.246 0.000 1.259 261 I HN 0.010 8.388 8.210 0.279 0.000 0.427 262 F N 7.824 127.853 119.950 0.131 0.000 2.540 262 F HA 0.762 nan 4.527 nan 0.000 0.317 262 F C -2.727 173.142 175.800 0.116 0.000 1.104 262 F CA -2.014 56.072 58.000 0.144 0.000 0.913 262 F CB 4.285 43.356 39.000 0.118 0.000 1.170 262 F HN 0.542 9.013 8.300 0.284 0.000 0.450 263 M N 6.748 125.968 119.600 -0.633 0.000 2.326 263 M HA 0.436 nan 4.480 nan 0.000 0.292 263 M C -2.441 173.481 176.300 -0.629 0.000 1.081 263 M CA -0.452 54.585 55.300 -0.438 0.000 0.919 263 M CB 4.061 36.495 32.600 -0.276 0.000 1.634 263 M HN 0.356 8.106 8.290 -0.900 0.000 0.451 264 Y N 4.557 124.642 120.300 -0.358 0.000 2.592 264 Y HA 0.469 nan 4.550 nan 0.000 0.354 264 Y C -3.261 172.563 175.900 -0.127 0.000 1.063 264 Y CA -2.647 55.333 58.100 -0.200 0.000 1.205 264 Y CB 2.391 40.829 38.460 -0.037 0.000 1.106 264 Y HN 0.951 9.155 8.280 -0.128 0.000 0.649 265 P HA 0.078 nan 4.420 nan 0.000 0.275 265 P C -1.951 175.364 177.300 0.024 0.000 1.266 265 P CA -1.062 61.987 63.100 -0.085 0.000 0.793 265 P CB 0.767 32.348 31.700 -0.199 0.000 1.074 266 A N -0.915 121.929 122.820 0.041 0.000 2.425 266 A HA 0.074 nan 4.320 nan 0.000 0.249 266 A C -1.628 175.995 177.584 0.066 0.000 1.084 266 A CA 0.167 52.240 52.037 0.060 0.000 0.781 266 A CB 0.673 19.703 19.000 0.050 0.000 1.019 266 A HN 0.328 8.497 8.150 0.032 0.000 0.490 267 N N 1.121 119.855 118.700 0.057 0.000 2.708 267 N HA 0.162 nan 4.740 nan 0.000 0.257 267 N C 0.328 175.855 175.510 0.029 0.000 1.373 267 N CA -0.246 52.840 53.050 0.060 0.000 0.843 267 N CB 2.748 41.263 38.487 0.048 0.000 1.503 267 N HN -0.477 7.933 8.380 0.049 0.000 0.504 268 K N -2.102 118.317 120.400 0.032 0.000 2.148 268 K HA -0.301 nan 4.320 nan 0.000 0.204 268 K C 0.789 177.404 176.600 0.025 0.000 1.050 268 K CA 2.608 58.912 56.287 0.029 0.000 0.942 268 K CB 0.269 32.787 32.500 0.031 0.000 0.724 268 K HN 0.371 8.644 8.250 0.038 0.000 0.446 269 K N 1.555 121.968 120.400 0.023 0.000 2.262 269 K HA -0.083 nan 4.320 nan 0.000 0.288 269 K C -1.424 175.178 176.600 0.003 0.000 1.090 269 K CA 0.471 56.777 56.287 0.032 0.000 0.918 269 K CB -0.384 32.162 32.500 0.078 0.000 1.139 269 K HN -0.680 7.876 8.250 0.020 -0.295 0.462 270 S N 3.736 119.446 115.700 0.017 0.000 3.926 270 S HA -0.196 nan 4.470 nan 0.000 0.478 270 S C -1.513 173.099 174.600 0.019 0.000 0.830 270 S CA 0.004 58.212 58.200 0.013 0.000 1.318 270 S CB -0.818 62.386 63.200 0.007 0.000 0.848 270 S HN 0.310 8.634 8.310 0.023 0.000 0.628 271 P HA -0.034 nan 4.420 nan 0.000 0.234 271 P C -0.765 176.548 177.300 0.022 0.000 1.167 271 P CA 1.118 64.232 63.100 0.024 0.000 0.763 271 P CB 0.166 31.879 31.700 0.022 0.000 0.835 272 K N -3.135 117.274 120.400 0.015 0.000 2.440 272 K HA 0.069 nan 4.320 nan 0.000 0.206 272 K C -0.385 176.219 176.600 0.008 0.000 1.025 272 K CA -0.482 55.809 56.287 0.007 0.000 1.135 272 K CB 0.379 32.878 32.500 -0.002 0.000 0.856 272 K HN -0.112 8.071 8.250 0.012 0.073 0.502 273 G N -0.076 108.743 108.800 0.031 0.000 2.796 273 G HA2 -0.406 nan 3.960 nan 0.000 0.571 273 G HA3 -0.406 nan 3.960 nan 0.000 0.571 273 G C -1.412 173.463 174.900 -0.042 0.000 1.370 273 G CA 0.093 45.227 45.100 0.055 0.000 0.856 273 G HN -0.325 7.814 8.290 0.039 0.174 0.538 274 K N -0.031 120.235 120.400 -0.223 0.000 2.306 274 K HA 0.079 nan 4.320 nan 0.000 0.200 274 K C -0.097 176.348 176.600 -0.258 0.000 1.083 274 K CA 0.460 56.563 56.287 -0.306 0.000 0.959 274 K CB 0.805 32.961 32.500 -0.573 0.000 0.994 274 K HN 0.216 8.273 8.250 -0.322 0.000 0.492 275 L N -0.880 120.148 121.223 -0.326 0.000 2.456 275 L HA -0.051 nan 4.340 nan 0.000 0.272 275 L C -0.779 176.012 176.870 -0.132 0.000 1.189 275 L CA -0.047 54.684 54.840 -0.181 0.000 0.846 275 L CB 0.074 42.057 42.059 -0.126 0.000 1.111 275 L HN -0.079 7.896 8.230 -0.424 0.000 0.475 276 R N 0.393 120.799 120.500 -0.157 0.000 2.368 276 R HA 0.267 nan 4.340 nan 0.000 0.302 276 R C 0.879 176.989 176.300 -0.317 0.000 1.002 276 R CA -0.730 55.201 56.100 -0.282 0.000 0.929 276 R CB 0.880 30.881 30.300 -0.500 0.000 1.073 276 R HN -0.083 8.425 8.270 -0.114 -0.306 0.464 277 L N 6.064 127.145 121.223 -0.237 0.000 1.989 277 L HA -0.285 nan 4.340 nan 0.000 0.211 277 L C 0.582 177.364 176.870 -0.148 0.000 1.071 277 L CA 3.820 58.572 54.840 -0.147 0.000 0.749 277 L CB 0.073 42.077 42.059 -0.091 0.000 0.890 277 L HN 0.618 8.724 8.230 -0.205 0.000 0.431 278 L N -3.844 117.250 121.223 -0.215 0.000 2.046 278 L HA -0.359 nan 4.340 nan 0.000 0.208 278 L C 0.931 177.816 176.870 0.025 0.000 1.077 278 L CA 2.927 57.737 54.840 -0.051 0.000 0.747 278 L CB 0.093 42.153 42.059 0.002 0.000 0.896 278 L HN -0.004 8.046 8.230 -0.301 0.000 0.432 279 Y N -10.787 109.536 120.300 0.039 0.000 2.444 279 Y HA 0.068 nan 4.550 nan 0.000 0.249 279 Y C -0.178 175.734 175.900 0.021 0.000 1.134 279 Y CA -0.959 57.160 58.100 0.032 0.000 1.261 279 Y CB 0.178 38.650 38.460 0.020 0.000 1.143 279 Y HN -0.609 7.203 8.280 -0.781 0.000 0.523 280 E N -0.460 119.779 120.200 0.066 0.000 2.419 280 E HA 0.063 nan 4.350 nan 0.000 0.197 280 E C 1.650 178.253 176.600 0.006 0.000 0.920 280 E CA 1.430 57.865 56.400 0.057 0.000 1.085 280 E CB 1.589 31.316 29.700 0.046 0.000 1.084 280 E HN -0.468 7.815 8.360 -0.129 0.000 0.490 281 C N 0.940 120.228 119.300 -0.021 0.000 2.436 281 C HA -0.270 nan 4.460 nan 0.000 0.277 281 C C 1.887 176.891 174.990 0.023 0.000 1.241 281 C CA 5.051 64.071 59.018 0.004 0.000 1.721 281 C CB -1.106 26.628 27.740 -0.010 0.000 2.043 281 C HN 0.123 8.312 8.230 -0.067 0.000 0.472 282 N N -0.336 118.376 118.700 0.020 0.000 2.084 282 N HA -0.120 nan 4.740 nan 0.000 0.190 282 N C -1.092 174.450 175.510 0.054 0.000 1.030 282 N CA 4.917 57.998 53.050 0.050 0.000 0.849 282 N CB -1.545 36.980 38.487 0.065 0.000 1.012 282 N HN 0.207 8.586 8.380 -0.002 0.000 0.423 283 P HA -0.246 nan 4.420 nan 0.000 0.215 283 P C 1.173 178.515 177.300 0.071 0.000 1.153 283 P CA 3.163 66.258 63.100 -0.008 0.000 0.853 283 P CB -0.218 31.436 31.700 -0.077 0.000 0.788 284 M N -4.296 115.335 119.600 0.051 0.000 2.288 284 M HA -0.078 nan 4.480 nan 0.000 0.266 284 M C 2.133 178.474 176.300 0.068 0.000 1.072 284 M CA 1.186 56.517 55.300 0.052 0.000 1.132 284 M CB -1.146 31.441 32.600 -0.022 0.000 1.386 284 M HN -0.754 7.539 8.290 0.027 0.012 0.432 285 A N 0.880 123.745 122.820 0.075 0.000 1.873 285 A HA -0.267 nan 4.320 nan 0.000 0.215 285 A C 1.563 179.194 177.584 0.079 0.000 1.186 285 A CA 3.262 55.341 52.037 0.069 0.000 0.616 285 A CB -1.084 17.957 19.000 0.069 0.000 0.823 285 A HN 0.390 8.503 8.150 0.069 0.078 0.442 286 Y N -0.634 119.667 120.300 0.001 0.000 2.145 286 Y HA -0.519 nan 4.550 nan 0.000 0.286 286 Y C 1.980 177.880 175.900 -0.001 0.000 1.145 286 Y CA 4.517 62.615 58.100 -0.003 0.000 1.148 286 Y CB 0.254 38.702 38.460 -0.020 0.000 0.981 286 Y HN 0.077 8.494 8.280 0.229 0.000 0.507 287 V N -0.183 119.823 119.914 0.153 0.000 2.287 287 V HA -0.568 nan 4.120 nan 0.000 0.248 287 V C 2.235 178.325 176.094 -0.006 0.000 1.053 287 V CA 4.947 67.294 62.300 0.079 0.000 1.027 287 V CB -0.874 31.039 31.823 0.150 0.000 0.646 287 V HN 0.312 8.636 8.190 0.223 0.000 0.447 288 M N -1.890 117.715 119.600 0.009 0.000 2.108 288 M HA -0.438 nan 4.480 nan 0.000 0.261 288 M C 2.461 178.728 176.300 -0.054 0.000 1.066 288 M CA 2.488 57.781 55.300 -0.012 0.000 1.107 288 M CB -1.428 31.177 32.600 0.008 0.000 1.356 288 M HN -0.134 8.181 8.290 0.041 0.000 0.406 289 E N -0.350 119.795 120.200 -0.091 0.000 2.047 289 E HA -0.331 nan 4.350 nan 0.000 0.191 289 E C 3.066 179.571 176.600 -0.158 0.000 0.987 289 E CA 3.162 59.490 56.400 -0.120 0.000 0.799 289 E CB -0.206 29.410 29.700 -0.141 0.000 0.752 289 E HN 0.318 8.627 8.360 -0.085 0.000 0.449 290 K N -2.128 118.128 120.400 -0.240 0.000 2.211 290 K HA -0.219 nan 4.320 nan 0.000 0.203 290 K C 0.950 177.488 176.600 -0.104 0.000 1.050 290 K CA 1.757 57.928 56.287 -0.194 0.000 0.945 290 K CB -0.471 31.889 32.500 -0.235 0.000 0.732 290 K HN -0.092 7.970 8.250 -0.313 0.000 0.451 291 A N -5.683 117.088 122.820 -0.081 0.000 2.167 291 A HA 0.039 nan 4.320 nan 0.000 0.214 291 A C -0.156 177.397 177.584 -0.050 0.000 1.151 291 A CA 0.644 52.648 52.037 -0.055 0.000 0.735 291 A CB 0.693 19.667 19.000 -0.043 0.000 0.802 291 A HN -0.163 7.853 8.150 -0.087 0.081 0.467 292 G N -4.140 104.627 108.800 -0.055 0.000 2.167 292 G HA2 -0.239 nan 3.960 nan 0.000 0.194 292 G HA3 -0.239 nan 3.960 nan 0.000 0.194 292 G C -0.796 174.084 174.900 -0.034 0.000 1.027 292 G CA -0.288 44.785 45.100 -0.044 0.000 0.717 292 G HN -0.257 7.836 8.290 -0.068 0.156 0.501 293 G N -2.106 106.674 108.800 -0.033 0.000 3.140 293 G HA2 0.822 nan 3.960 nan 0.000 0.271 293 G HA3 0.822 nan 3.960 nan 0.000 0.271 293 G C -1.847 173.042 174.900 -0.019 0.000 1.370 293 G CA -1.778 43.311 45.100 -0.019 0.000 1.014 293 G HN -0.255 8.010 8.290 -0.041 0.000 0.541 294 L N -1.317 119.900 121.223 -0.009 0.000 2.319 294 L HA 0.338 nan 4.340 nan 0.000 0.267 294 L C -1.713 175.154 176.870 -0.005 0.000 1.011 294 L CA -1.035 53.797 54.840 -0.014 0.000 0.818 294 L CB 3.748 45.795 42.059 -0.019 0.000 1.316 294 L HN 0.336 8.566 8.230 0.000 0.000 0.432 295 A N -0.566 122.248 122.820 -0.010 0.000 2.599 295 A HA 0.445 nan 4.320 nan 0.000 0.281 295 A C -2.090 175.482 177.584 -0.020 0.000 1.137 295 A CA -0.431 51.606 52.037 -0.000 0.000 0.767 295 A CB 1.722 20.733 19.000 0.019 0.000 1.266 295 A HN 0.049 8.189 8.150 -0.017 0.000 0.420 296 T N 4.563 119.089 114.554 -0.046 0.000 2.932 296 T HA 0.638 nan 4.350 nan 0.000 0.289 296 T C 0.241 174.878 174.700 -0.104 0.000 1.039 296 T CA -2.007 60.042 62.100 -0.086 0.000 1.024 296 T CB 2.790 71.583 68.868 -0.125 0.000 1.090 296 T HN 0.207 8.421 8.240 -0.043 0.000 0.496 297 T N 5.333 119.812 114.554 -0.126 0.000 3.023 297 T HA 0.094 nan 4.350 nan 0.000 0.266 297 T C 0.510 175.043 174.700 -0.278 0.000 1.093 297 T CA 2.413 64.428 62.100 -0.142 0.000 1.129 297 T CB 0.305 69.107 68.868 -0.110 0.000 0.899 297 T HN 0.855 9.029 8.240 -0.110 0.000 0.491 298 G N 0.064 108.626 108.800 -0.396 0.000 2.493 298 G HA2 -0.277 nan 3.960 nan 0.000 0.206 298 G HA3 -0.277 nan 3.960 nan 0.000 0.206 298 G C -0.103 174.455 174.900 -0.570 0.000 1.109 298 G CA 0.768 45.370 45.100 -0.830 0.000 0.689 298 G HN 0.027 8.071 8.290 -0.289 0.073 0.516 299 K N -0.082 120.124 120.400 -0.322 0.000 2.161 299 K HA 0.029 nan 4.320 nan 0.000 0.205 299 K C -0.074 176.457 176.600 -0.114 0.000 1.035 299 K CA 0.219 56.406 56.287 -0.168 0.000 0.970 299 K CB 0.359 32.801 32.500 -0.097 0.000 0.866 299 K HN 0.006 8.012 8.250 -0.284 0.074 0.461 300 E N -0.826 119.317 120.200 -0.094 0.000 2.264 300 E HA 0.189 nan 4.350 nan 0.000 0.260 300 E C -1.770 174.792 176.600 -0.064 0.000 0.961 300 E CA -1.611 54.751 56.400 -0.065 0.000 0.834 300 E CB 1.497 31.173 29.700 -0.041 0.000 1.230 300 E HN -0.607 7.697 8.360 -0.093 0.000 0.412 301 A N -1.578 121.217 122.820 -0.042 0.000 2.425 301 A HA 0.075 nan 4.320 nan 0.000 0.249 301 A C 1.366 178.941 177.584 -0.016 0.000 1.084 301 A CA 0.193 52.212 52.037 -0.031 0.000 0.781 301 A CB 0.609 19.599 19.000 -0.017 0.000 1.019 301 A HN 0.379 8.509 8.150 -0.033 0.000 0.490 302 V N 3.165 123.075 119.914 -0.007 0.000 2.490 302 V HA -0.334 nan 4.120 nan 0.000 0.250 302 V C 1.898 178.010 176.094 0.029 0.000 1.061 302 V CA 3.911 66.215 62.300 0.007 0.000 1.064 302 V CB -0.537 31.296 31.823 0.017 0.000 0.670 302 V HN 0.329 8.513 8.190 -0.010 0.000 0.461 303 L N -2.553 118.696 121.223 0.042 0.000 2.275 303 L HA -0.313 nan 4.340 nan 0.000 0.215 303 L C 1.029 177.939 176.870 0.066 0.000 1.119 303 L CA 2.601 57.486 54.840 0.075 0.000 0.790 303 L CB -0.712 41.401 42.059 0.089 0.000 0.919 303 L HN -0.039 8.183 8.230 0.031 0.026 0.443 304 D N -3.056 117.366 120.400 0.036 0.000 2.354 304 D HA -0.051 nan 4.640 nan 0.000 0.209 304 D C 0.235 176.544 176.300 0.014 0.000 1.015 304 D CA 0.982 54.998 54.000 0.026 0.000 0.867 304 D CB 0.387 41.194 40.800 0.013 0.000 0.933 304 D HN -0.752 7.597 8.370 0.024 0.035 0.520 305 I N 1.597 122.174 120.570 0.011 0.000 2.683 305 I HA -0.242 nan 4.170 nan 0.000 0.286 305 I C -0.902 175.214 176.117 -0.002 0.000 1.175 305 I CA 0.914 62.214 61.300 -0.001 0.000 1.429 305 I CB 0.462 38.459 38.000 -0.006 0.000 1.371 305 I HN -0.892 7.276 8.210 0.016 0.052 0.569 306 V N 6.712 126.619 119.914 -0.012 0.000 2.407 306 V HA 0.203 nan 4.120 nan 0.000 0.278 306 V C -1.197 174.879 176.094 -0.030 0.000 1.037 306 V CA -3.353 58.933 62.300 -0.023 0.000 0.900 306 V CB 0.122 31.930 31.823 -0.025 0.000 0.983 306 V HN 0.076 8.258 8.190 -0.013 0.000 0.459 307 P HA 0.225 nan 4.420 nan 0.000 0.270 307 P C -1.309 175.965 177.300 -0.044 0.000 1.223 307 P CA 0.325 63.399 63.100 -0.044 0.000 0.785 307 P CB 0.673 32.340 31.700 -0.054 0.000 0.923 308 T N 0.725 115.256 114.554 -0.039 0.000 2.964 308 T HA 0.132 nan 4.350 nan 0.000 0.250 308 T C -0.910 173.770 174.700 -0.034 0.000 0.982 308 T CA 0.850 62.930 62.100 -0.033 0.000 0.959 308 T CB 1.383 70.237 68.868 -0.022 0.000 1.141 308 T HN 0.579 9.199 8.240 -0.038 -0.403 0.494 309 D N 0.080 120.456 120.400 -0.040 0.000 2.732 309 D HA 0.316 nan 4.640 nan 0.000 0.229 309 D C 0.531 176.782 176.300 -0.082 0.000 1.152 309 D CA -1.884 52.090 54.000 -0.045 0.000 0.854 309 D CB 2.428 43.221 40.800 -0.013 0.000 1.590 309 D HN -0.685 7.855 8.370 -0.043 -0.195 0.468 310 I N -2.773 117.711 120.570 -0.144 0.000 2.546 310 I HA -0.058 nan 4.170 nan 0.000 0.255 310 I C 0.213 176.162 176.117 -0.281 0.000 1.163 310 I CA 1.870 63.037 61.300 -0.222 0.000 1.457 310 I CB 0.197 38.014 38.000 -0.305 0.000 1.092 310 I HN 0.493 8.621 8.210 -0.137 0.000 0.434 311 H N -2.352 116.733 119.070 0.026 0.000 2.507 311 H HA 0.248 nan 4.556 nan 0.000 0.294 311 H C -0.897 174.395 175.328 -0.060 0.000 1.064 311 H CA -1.612 54.443 56.048 0.011 0.000 1.138 311 H CB -1.197 28.609 29.762 0.072 0.000 1.515 311 H HN -0.457 8.074 8.280 -0.123 -0.326 0.547 312 Q N 1.857 121.646 119.800 -0.018 0.000 2.315 312 Q HA -0.190 nan 4.340 nan 0.000 0.289 312 Q C -0.397 175.559 176.000 -0.073 0.000 1.044 312 Q CA 0.588 56.370 55.803 -0.036 0.000 0.920 312 Q CB 0.976 29.684 28.738 -0.050 0.000 1.214 312 Q HN -0.736 7.416 8.270 -0.057 0.083 0.392 313 R N 3.551 124.020 120.500 -0.051 0.000 2.543 313 R HA 0.593 nan 4.340 nan 0.000 0.268 313 R C -1.169 175.097 176.300 -0.057 0.000 1.067 313 R CA -0.605 55.456 56.100 -0.066 0.000 1.142 313 R CB 1.527 31.799 30.300 -0.047 0.000 1.110 313 R HN 0.169 8.421 8.270 -0.030 0.000 0.549 314 A N 1.742 124.529 122.820 -0.055 0.000 2.547 314 A HA 0.425 nan 4.320 nan 0.000 0.297 314 A C -3.353 174.224 177.584 -0.012 0.000 1.056 314 A CA -2.233 49.785 52.037 -0.033 0.000 0.688 314 A CB 1.764 20.743 19.000 -0.034 0.000 1.282 314 A HN 0.657 8.766 8.150 -0.069 0.000 0.400 315 P HA 0.164 nan 4.420 nan 0.000 0.270 315 P C -1.708 175.608 177.300 0.026 0.000 1.223 315 P CA -0.242 62.877 63.100 0.033 0.000 0.785 315 P CB 0.601 32.302 31.700 0.001 0.000 0.923 316 I N 0.504 121.106 120.570 0.054 0.000 2.731 316 I HA 0.211 nan 4.170 nan 0.000 0.289 316 I C -2.366 173.773 176.117 0.038 0.000 1.399 316 I CA -0.355 60.979 61.300 0.056 0.000 1.048 316 I CB 3.899 41.973 38.000 0.122 0.000 1.345 316 I HN -0.007 8.252 8.210 0.082 0.000 0.425 317 I N 7.974 128.544 120.570 0.001 0.000 2.478 317 I HA 0.846 nan 4.170 nan 0.000 0.287 317 I C -2.231 173.904 176.117 0.031 0.000 1.042 317 I CA -1.181 60.105 61.300 -0.023 0.000 1.067 317 I CB 2.391 40.329 38.000 -0.103 0.000 1.233 317 I HN 0.504 8.707 8.210 -0.012 0.000 0.431 318 L N 2.176 123.459 121.223 0.101 0.000 2.479 318 L HA 0.956 nan 4.340 nan 0.000 0.255 318 L C -1.689 175.250 176.870 0.114 0.000 1.026 318 L CA -1.470 53.428 54.840 0.097 0.000 0.842 318 L CB 3.307 45.438 42.059 0.120 0.000 1.444 318 L HN 0.872 9.187 8.230 0.142 0.000 0.409 319 G N -2.714 106.130 108.800 0.073 0.000 2.332 319 G HA2 -0.083 nan 3.960 nan 0.000 0.265 319 G HA3 -0.083 nan 3.960 nan 0.000 0.265 319 G C -1.964 172.961 174.900 0.041 0.000 1.329 319 G CA 0.415 45.560 45.100 0.075 0.000 0.949 319 G HN -0.094 8.224 8.290 0.047 0.000 0.476 320 S N 1.638 117.364 115.700 0.042 0.000 2.558 320 S HA 0.157 nan 4.470 nan 0.000 0.291 320 S C -0.417 174.198 174.600 0.025 0.000 1.306 320 S CA -0.740 57.474 58.200 0.023 0.000 1.056 320 S CB -1.179 62.035 63.200 0.023 0.000 0.836 320 S HN 0.001 8.348 8.310 0.061 0.000 0.504 321 P HA -0.187 nan 4.420 nan 0.000 0.214 321 P C 1.588 178.898 177.300 0.017 0.000 1.163 321 P CA 2.728 65.831 63.100 0.006 0.000 0.883 321 P CB 0.324 32.023 31.700 -0.002 0.000 0.788 322 E N -1.885 118.332 120.200 0.029 0.000 2.118 322 E HA -0.398 nan 4.350 nan 0.000 0.195 322 E C 2.419 179.061 176.600 0.070 0.000 0.992 322 E CA 3.672 60.099 56.400 0.045 0.000 0.804 322 E CB -0.593 29.140 29.700 0.054 0.000 0.741 322 E HN -0.200 8.175 8.360 0.025 0.000 0.458 323 D N -0.935 119.525 120.400 0.100 0.000 2.162 323 D HA -0.120 nan 4.640 nan 0.000 0.203 323 D C 2.339 178.649 176.300 0.016 0.000 0.967 323 D CA 3.085 57.172 54.000 0.144 0.000 0.840 323 D CB -0.287 40.668 40.800 0.258 0.000 0.972 323 D HN -0.601 7.824 8.370 0.093 0.000 0.482 324 V N 0.706 120.615 119.914 -0.009 0.000 2.343 324 V HA -0.404 nan 4.120 nan 0.000 0.247 324 V C 2.143 178.187 176.094 -0.083 0.000 1.051 324 V CA 4.653 66.908 62.300 -0.075 0.000 1.036 324 V CB -0.868 30.932 31.823 -0.038 0.000 0.654 324 V HN 0.005 8.209 8.190 0.023 0.000 0.451 325 T N 1.834 116.367 114.554 -0.035 0.000 2.635 325 T HA -0.471 nan 4.350 nan 0.000 0.267 325 T C 1.282 175.971 174.700 -0.017 0.000 1.040 325 T CA 5.256 67.345 62.100 -0.020 0.000 1.156 325 T CB -0.599 68.270 68.868 0.002 0.000 0.863 325 T HN 0.135 8.366 8.240 -0.015 0.000 0.430 326 E N 1.296 121.497 120.200 0.001 0.000 2.130 326 E HA -0.363 nan 4.350 nan 0.000 0.196 326 E C 2.141 178.730 176.600 -0.018 0.000 0.998 326 E CA 2.950 59.373 56.400 0.038 0.000 0.806 326 E CB -0.062 29.712 29.700 0.123 0.000 0.738 326 E HN -0.495 7.875 8.360 0.017 0.000 0.459 327 L N -0.593 120.496 121.223 -0.223 0.000 2.131 327 L HA -0.152 nan 4.340 nan 0.000 0.206 327 L C 1.308 178.172 176.870 -0.010 0.000 1.087 327 L CA 2.625 57.281 54.840 -0.308 0.000 0.767 327 L CB -0.055 41.592 42.059 -0.686 0.000 0.917 327 L HN -0.612 7.366 8.230 -0.270 0.089 0.441 328 L N -0.977 120.243 121.223 -0.006 0.000 2.083 328 L HA -0.547 nan 4.340 nan 0.000 0.209 328 L C 2.124 179.049 176.870 0.092 0.000 1.083 328 L CA 3.591 58.464 54.840 0.055 0.000 0.752 328 L CB -0.723 41.325 42.059 -0.019 0.000 0.899 328 L HN 0.106 8.212 8.230 -0.068 0.084 0.433 329 E N -0.729 119.504 120.200 0.055 0.000 2.118 329 E HA -0.374 nan 4.350 nan 0.000 0.195 329 E C 2.616 179.267 176.600 0.085 0.000 0.992 329 E CA 3.397 59.834 56.400 0.061 0.000 0.804 329 E CB -0.314 29.413 29.700 0.044 0.000 0.741 329 E HN -0.040 8.337 8.360 0.029 0.000 0.458 330 I N -0.580 120.032 120.570 0.071 0.000 2.315 330 I HA -0.472 nan 4.170 nan 0.000 0.248 330 I C 1.755 177.865 176.117 -0.011 0.000 1.117 330 I CA 3.346 64.678 61.300 0.053 0.000 1.404 330 I CB -0.366 37.624 38.000 -0.016 0.000 1.071 330 I HN -0.891 7.256 8.210 0.055 0.096 0.419 331 Y N -0.644 119.624 120.300 -0.053 0.000 2.097 331 Y HA -0.591 nan 4.550 nan 0.000 0.282 331 Y C 2.852 178.773 175.900 0.035 0.000 1.152 331 Y CA 4.832 62.892 58.100 -0.066 0.000 1.136 331 Y CB -0.431 37.981 38.460 -0.079 0.000 0.975 331 Y HN -0.242 8.130 8.280 0.154 0.000 0.498 332 Q N -2.674 117.241 119.800 0.193 0.000 2.291 332 Q HA -0.307 nan 4.340 nan 0.000 0.206 332 Q C 1.202 177.273 176.000 0.120 0.000 0.976 332 Q CA 2.280 58.161 55.803 0.130 0.000 0.875 332 Q CB -0.134 28.656 28.738 0.086 0.000 0.927 332 Q HN -0.210 8.178 8.270 0.196 0.000 0.450 333 K N -2.207 118.288 120.400 0.159 0.000 2.504 333 K HA -0.157 nan 4.320 nan 0.000 0.195 333 K C 0.753 177.368 176.600 0.025 0.000 1.036 333 K CA 0.818 57.162 56.287 0.096 0.000 0.984 333 K CB 0.302 32.866 32.500 0.106 0.000 0.788 333 K HN -0.392 7.808 8.250 0.184 0.160 0.488 334 H N 0.825 119.885 119.070 -0.017 0.000 2.432 334 H HA 0.103 nan 4.556 nan 0.000 0.226 334 H C -1.922 173.405 175.328 -0.001 0.000 1.634 334 H CA -0.681 55.354 56.048 -0.022 0.000 1.253 334 H CB -1.355 28.374 29.762 -0.055 0.000 1.584 334 H HN -0.351 7.916 8.280 0.277 0.179 0.545 335 A N 0.000 122.837 122.820 0.029 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.051 52.037 0.024 0.000 0.836 335 A CB 0.000 19.022 19.000 0.037 0.000 0.831 335 A HN 0.000 8.092 8.150 -0.018 0.047 0.486