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 1hgj_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 0.475 120.875 120.400 0.000 0.000 2.006 2 D HA 0.223 nan 4.640 nan 0.000 0.304 2 D C 0.101 176.401 176.300 0.000 0.000 1.101 2 D CA 1.407 55.407 54.000 0.000 0.000 0.903 2 D CB 0.429 41.229 40.800 0.000 0.000 1.058 2 D HN 0.237 8.607 8.370 0.000 0.000 0.361 3 L N -4.954 116.269 121.223 0.000 0.000 3.000 3 L HA 0.494 nan 4.340 nan 0.000 0.237 3 L C -2.138 174.732 176.870 0.000 0.000 1.943 3 L CA -1.221 53.619 54.840 0.000 0.000 2.046 3 L CB -0.115 41.944 42.059 0.000 0.000 2.173 3 L HN -0.382 7.848 8.230 0.000 0.000 0.565 4 P HA -0.026 nan 4.420 nan 0.000 0.262 4 P C -0.588 176.712 177.300 0.000 0.000 1.455 4 P CA -0.235 62.865 63.100 0.000 0.000 1.217 4 P CB -1.752 29.948 31.700 0.000 0.000 1.625 5 G N 3.527 112.327 108.800 0.000 0.000 2.526 5 G HA2 -0.167 nan 3.960 nan 0.000 0.293 5 G HA3 -0.167 nan 3.960 nan 0.000 0.293 5 G C -0.050 174.851 174.900 0.000 0.000 0.882 5 G CA 0.094 45.194 45.100 0.000 0.000 1.656 5 G HN 0.007 8.270 8.290 0.000 0.028 0.474 6 N N 3.461 122.161 118.700 0.000 0.000 2.392 6 N HA -0.179 nan 4.740 nan 0.000 0.177 6 N C 0.142 175.652 175.510 0.000 0.000 1.066 6 N CA 0.075 53.125 53.050 0.000 0.000 0.895 6 N CB 0.437 38.925 38.487 0.000 0.000 0.988 6 N HN -0.022 8.348 8.380 0.000 0.010 0.457 7 D N -0.092 120.308 120.400 0.000 0.000 2.367 7 D HA -0.121 nan 4.640 nan 0.000 0.255 7 D C -0.396 175.905 176.300 0.000 0.000 1.300 7 D CA -0.106 53.894 54.000 0.000 0.000 0.959 7 D CB -0.617 40.183 40.800 0.000 0.000 1.064 7 D HN -0.062 8.308 8.370 0.000 0.000 0.509 8 N N 6.423 125.123 118.700 0.000 0.000 3.254 8 N HA 0.084 nan 4.740 nan 0.000 0.308 8 N C -0.638 174.872 175.510 0.000 0.000 1.281 8 N CA -0.039 53.011 53.050 0.000 0.000 1.212 8 N CB -0.252 38.235 38.487 0.000 0.000 1.478 8 N HN -0.095 8.285 8.380 0.000 0.000 0.548 9 S N 0.903 116.603 115.700 0.000 0.000 2.766 9 S HA 0.403 nan 4.470 nan 0.000 0.307 9 S C -0.538 174.063 174.600 0.000 0.000 1.121 9 S CA -0.410 57.790 58.200 0.000 0.000 0.980 9 S CB 1.646 64.846 63.200 0.000 0.000 1.159 9 S HN -0.501 7.768 8.310 0.000 0.041 0.546 10 T N -4.103 110.452 114.554 0.000 0.000 2.864 10 T HA 0.855 nan 4.350 nan 0.000 0.289 10 T C -1.601 173.099 174.700 0.000 0.000 1.082 10 T CA -1.076 61.024 62.100 0.001 0.000 1.009 10 T CB 1.962 70.831 68.868 0.001 0.000 1.234 10 T HN 0.522 8.762 8.240 0.000 0.000 0.526 11 A N -0.734 122.086 122.820 0.001 0.000 2.532 11 A HA 0.437 nan 4.320 nan 0.000 0.290 11 A C -1.204 176.380 177.584 0.001 0.000 1.143 11 A CA -0.354 51.684 52.037 0.000 0.000 0.728 11 A CB 1.490 20.491 19.000 0.000 0.000 1.317 11 A HN -0.059 8.092 8.150 0.001 0.000 0.414 12 T N 1.751 116.306 114.554 0.000 0.000 2.841 12 T HA 0.251 nan 4.350 nan 0.000 0.285 12 T C -1.185 173.516 174.700 0.000 0.000 0.991 12 T CA 0.253 62.353 62.100 0.001 0.000 0.966 12 T CB 0.886 69.754 68.868 0.000 0.000 0.962 12 T HN -0.116 8.124 8.240 0.000 0.000 0.438 13 L N 5.193 126.417 121.223 0.001 0.000 2.362 13 L HA 0.341 nan 4.340 nan 0.000 0.275 13 L C -0.697 176.175 176.870 0.002 0.000 0.998 13 L CA -0.015 54.826 54.840 0.001 0.000 0.820 13 L CB 1.605 43.666 42.059 0.002 0.000 1.270 13 L HN 0.103 8.334 8.230 0.002 0.000 0.415 14 C N 4.241 123.542 119.300 0.001 0.000 2.441 14 C HA 0.315 nan 4.460 nan 0.000 0.318 14 C C -0.496 174.496 174.990 0.003 0.000 1.222 14 C CA -0.731 58.288 59.018 0.002 0.000 1.474 14 C CB 1.124 28.863 27.740 -0.002 0.000 2.125 14 C HN 0.220 8.450 8.230 -0.000 0.000 0.479 15 L N 3.017 124.246 121.223 0.010 0.000 2.357 15 L HA 0.310 nan 4.340 nan 0.000 0.273 15 L C 0.444 177.326 176.870 0.020 0.000 1.080 15 L CA 0.258 55.108 54.840 0.016 0.000 0.803 15 L CB 0.822 42.895 42.059 0.023 0.000 1.174 15 L HN 0.381 8.618 8.230 0.012 0.000 0.443 16 G N 0.086 108.899 108.800 0.021 0.000 2.682 16 G HA2 0.141 nan 3.960 nan 0.000 0.303 16 G HA3 0.141 nan 3.960 nan 0.000 0.303 16 G C -2.154 172.773 174.900 0.045 0.000 1.341 16 G CA -0.161 44.939 45.100 -0.000 0.000 0.784 16 G HN 0.160 8.464 8.290 0.022 0.000 0.497 17 H N -2.616 116.475 119.070 0.034 0.000 2.949 17 H HA 0.441 nan 4.556 nan 0.000 0.356 17 H C -1.294 174.108 175.328 0.124 0.000 1.212 17 H CA -0.858 55.218 56.048 0.047 0.000 1.136 17 H CB 0.987 30.781 29.762 0.054 0.000 1.869 17 H HN 0.434 8.435 8.280 -0.464 0.000 0.556 18 H N 0.228 119.355 119.070 0.095 0.000 2.548 18 H HA 0.157 nan 4.556 nan 0.000 0.366 18 H C -1.671 173.701 175.328 0.072 0.000 1.433 18 H CA -0.744 55.325 56.048 0.035 0.000 1.443 18 H CB 0.707 30.496 29.762 0.045 0.000 1.594 18 H HN 0.377 8.802 8.280 0.242 0.000 0.608 19 A N -2.285 120.504 122.820 -0.051 0.000 2.604 19 A HA 0.231 nan 4.320 nan 0.000 0.295 19 A C -2.241 175.230 177.584 -0.187 0.000 1.067 19 A CA -0.546 51.417 52.037 -0.123 0.000 0.683 19 A CB 2.549 21.529 19.000 -0.033 0.000 1.281 19 A HN -0.011 8.118 8.150 -0.035 0.000 0.407 20 V N -3.752 116.063 119.914 -0.165 0.000 2.864 20 V HA 0.544 nan 4.120 nan 0.000 0.314 20 V C -2.227 173.827 176.094 -0.067 0.000 1.073 20 V CA -3.234 58.992 62.300 -0.123 0.000 0.956 20 V CB 2.382 34.126 31.823 -0.133 0.000 1.023 20 V HN 0.679 9.199 8.190 -0.130 -0.408 0.435 21 P HA -0.044 nan 4.420 nan 0.000 0.216 21 P C -0.757 176.528 177.300 -0.025 0.000 1.153 21 P CA 2.006 65.089 63.100 -0.029 0.000 0.844 21 P CB 0.197 31.883 31.700 -0.022 0.000 0.787 22 N N -1.151 117.533 118.700 -0.027 0.000 2.227 22 N HA -0.122 nan 4.740 nan 0.000 0.203 22 N C 0.203 175.700 175.510 -0.022 0.000 1.037 22 N CA 0.593 53.631 53.050 -0.021 0.000 1.005 22 N CB -0.096 38.381 38.487 -0.017 0.000 1.214 22 N HN 0.029 8.364 8.380 -0.033 0.025 0.527 23 G N -0.811 107.974 108.800 -0.024 0.000 2.675 23 G HA2 -0.321 nan 3.960 nan 0.000 0.686 23 G HA3 -0.321 nan 3.960 nan 0.000 0.686 23 G C -1.688 173.205 174.900 -0.011 0.000 1.215 23 G CA -0.305 44.782 45.100 -0.021 0.000 0.777 23 G HN -0.273 8.002 8.290 -0.025 0.000 0.638 24 T N 2.202 116.752 114.554 -0.007 0.000 2.886 24 T HA 0.243 nan 4.350 nan 0.000 0.292 24 T C -0.958 173.741 174.700 -0.001 0.000 1.012 24 T CA -0.796 61.302 62.100 -0.002 0.000 0.982 24 T CB 2.646 71.514 68.868 0.001 0.000 1.018 24 T HN 0.307 8.543 8.240 -0.007 0.000 0.451 25 L N 5.310 126.533 121.223 -0.001 0.000 2.326 25 L HA 0.723 nan 4.340 nan 0.000 0.278 25 L C -0.953 175.917 176.870 0.000 0.000 1.092 25 L CA -0.241 54.599 54.840 -0.001 0.000 0.810 25 L CB 0.523 42.581 42.059 -0.002 0.000 1.153 25 L HN 0.111 8.341 8.230 -0.001 0.000 0.439 26 V N -3.548 116.366 119.914 0.001 0.000 3.102 26 V HA 0.666 nan 4.120 nan 0.000 0.312 26 V C -1.800 174.293 176.094 -0.002 0.000 1.135 26 V CA -3.677 58.624 62.300 0.001 0.000 1.022 26 V CB 3.180 35.006 31.823 0.004 0.000 1.056 26 V HN 0.765 8.955 8.190 0.000 0.000 0.436 27 K N 0.770 121.168 120.400 -0.003 0.000 2.087 27 K HA 0.676 nan 4.320 nan 0.000 0.255 27 K C -0.271 176.326 176.600 -0.005 0.000 0.988 27 K CA -0.147 56.136 56.287 -0.006 0.000 0.915 27 K CB 1.465 33.958 32.500 -0.012 0.000 1.043 27 K HN 0.357 8.605 8.250 -0.003 0.000 0.457 28 T N 1.265 115.816 114.554 -0.006 0.000 2.804 28 T HA 0.313 nan 4.350 nan 0.000 0.290 28 T C -0.190 174.506 174.700 -0.006 0.000 1.099 28 T CA -1.029 61.068 62.100 -0.004 0.000 1.011 28 T CB 1.967 70.833 68.868 -0.003 0.000 1.291 28 T HN 0.398 8.634 8.240 -0.007 0.000 0.523 29 I N 1.022 121.589 120.570 -0.005 0.000 2.252 29 I HA -0.072 nan 4.170 nan 0.000 0.245 29 I C 1.408 177.522 176.117 -0.006 0.000 1.102 29 I CA 2.103 63.399 61.300 -0.006 0.000 1.385 29 I CB -0.729 37.268 38.000 -0.004 0.000 1.064 29 I HN 0.231 8.439 8.210 -0.004 0.000 0.414 30 T N -5.632 108.919 114.554 -0.005 0.000 3.037 30 T HA 0.117 nan 4.350 nan 0.000 0.251 30 T C -0.507 174.190 174.700 -0.005 0.000 1.079 30 T CA 0.448 62.545 62.100 -0.004 0.000 1.067 30 T CB 0.319 69.185 68.868 -0.004 0.000 0.948 30 T HN -0.153 8.084 8.240 -0.004 0.000 0.496 31 D N 0.188 120.585 120.400 -0.005 0.000 2.547 31 D HA 0.237 nan 4.640 nan 0.000 0.231 31 D C -0.963 175.334 176.300 -0.006 0.000 1.099 31 D CA -1.049 52.948 54.000 -0.005 0.000 0.901 31 D CB 3.169 43.967 40.800 -0.003 0.000 1.478 31 D HN -0.518 7.849 8.370 -0.005 0.000 0.471 32 D N -1.825 118.571 120.400 -0.006 0.000 2.469 32 D HA 0.093 nan 4.640 nan 0.000 0.213 32 D C -0.888 175.408 176.300 -0.006 0.000 1.135 32 D CA 0.179 54.174 54.000 -0.008 0.000 0.834 32 D CB 1.053 41.848 40.800 -0.009 0.000 1.009 32 D HN 0.100 8.467 8.370 -0.005 0.000 0.507 33 Q N -0.563 119.234 119.800 -0.005 0.000 2.444 33 Q HA 0.324 nan 4.340 nan 0.000 0.251 33 Q C -1.863 174.136 176.000 -0.002 0.000 0.939 33 Q CA -0.713 55.088 55.803 -0.004 0.000 0.740 33 Q CB 3.006 31.742 28.738 -0.003 0.000 1.308 33 Q HN -0.355 7.912 8.270 -0.004 0.000 0.461 34 I N 2.737 123.306 120.570 -0.002 0.000 2.646 34 I HA 0.312 nan 4.170 nan 0.000 0.299 34 I C -2.548 173.569 176.117 0.000 0.000 1.036 34 I CA -2.070 59.229 61.300 -0.000 0.000 1.074 34 I CB 3.883 41.883 38.000 -0.001 0.000 1.258 34 I HN 0.727 8.936 8.210 -0.002 0.000 0.430 35 E N 6.643 126.843 120.200 0.001 0.000 2.174 35 E HA 0.616 nan 4.350 nan 0.000 0.282 35 E C -1.307 175.294 176.600 0.002 0.000 0.992 35 E CA -0.974 55.426 56.400 0.001 0.000 0.803 35 E CB 1.855 31.555 29.700 0.000 0.000 1.090 35 E HN 0.097 8.458 8.360 0.002 0.000 0.396 36 V N 1.011 120.926 119.914 0.001 0.000 3.019 36 V HA 0.777 nan 4.120 nan 0.000 0.317 36 V C 0.134 176.226 176.094 -0.003 0.000 1.094 36 V CA -3.018 59.285 62.300 0.004 0.000 1.000 36 V CB 2.390 34.219 31.823 0.010 0.000 1.060 36 V HN 0.700 8.890 8.190 0.001 0.000 0.443 37 T N 3.667 118.219 114.554 -0.003 0.000 2.699 37 T HA -0.292 nan 4.350 nan 0.000 0.268 37 T C -0.186 174.506 174.700 -0.014 0.000 1.036 37 T CA 4.696 66.776 62.100 -0.033 0.000 1.147 37 T CB 0.030 68.889 68.868 -0.016 0.000 0.862 37 T HN 0.712 8.960 8.240 0.014 0.000 0.446 38 N N -2.825 115.882 118.700 0.011 0.000 2.859 38 N HA 0.110 nan 4.740 nan 0.000 0.250 38 N C -2.516 173.005 175.510 0.017 0.000 1.341 38 N CA -0.351 52.708 53.050 0.015 0.000 0.881 38 N CB 2.961 41.465 38.487 0.028 0.000 1.516 38 N HN -0.461 7.907 8.380 0.019 0.023 0.503 39 A N -0.695 122.134 122.820 0.015 0.000 2.588 39 A HA 0.587 nan 4.320 nan 0.000 0.290 39 A C -2.391 175.203 177.584 0.017 0.000 1.136 39 A CA -0.877 51.170 52.037 0.016 0.000 0.681 39 A CB 3.313 22.321 19.000 0.013 0.000 1.282 39 A HN 0.131 8.289 8.150 0.014 0.000 0.421 40 T N -1.253 113.313 114.554 0.019 0.000 2.909 40 T HA 0.266 nan 4.350 nan 0.000 0.299 40 T C -2.414 172.301 174.700 0.024 0.000 1.073 40 T CA -0.961 61.150 62.100 0.019 0.000 0.999 40 T CB 3.008 71.886 68.868 0.017 0.000 1.098 40 T HN 0.332 8.483 8.240 0.021 0.102 0.477 41 E N 5.669 125.883 120.200 0.024 0.000 2.259 41 E HA 0.412 nan 4.350 nan 0.000 0.281 41 E C -0.947 175.678 176.600 0.043 0.000 1.027 41 E CA -0.786 55.633 56.400 0.032 0.000 0.838 41 E CB 0.520 30.236 29.700 0.026 0.000 1.066 41 E HN 0.269 8.641 8.360 0.020 0.000 0.401 42 L N 4.914 126.182 121.223 0.074 0.000 2.616 42 L HA 0.242 nan 4.340 nan 0.000 0.229 42 L C -1.161 175.801 176.870 0.154 0.000 1.110 42 L CA 0.112 55.018 54.840 0.110 0.000 0.884 42 L CB 1.144 43.321 42.059 0.198 0.000 1.115 42 L HN 0.614 8.889 8.230 0.076 0.000 0.481 43 V N -0.973 119.010 119.914 0.116 0.000 2.347 43 V HA 0.174 nan 4.120 nan 0.000 0.280 43 V C -1.295 174.836 176.094 0.061 0.000 1.021 43 V CA -1.819 60.545 62.300 0.107 0.000 0.847 43 V CB 0.059 31.918 31.823 0.060 0.000 0.990 43 V HN -0.600 7.912 8.190 0.081 -0.273 0.444 44 Q N 7.810 127.645 119.800 0.058 0.000 2.293 44 Q HA 0.089 nan 4.340 nan 0.000 0.263 44 Q C -0.247 175.782 176.000 0.048 0.000 1.002 44 Q CA -0.588 55.242 55.803 0.045 0.000 0.910 44 Q CB 0.910 29.674 28.738 0.044 0.000 1.185 44 Q HN 0.642 8.851 8.270 0.072 0.104 0.401 45 S N 4.684 120.408 115.700 0.041 0.000 2.819 45 S HA 0.166 nan 4.470 nan 0.000 0.249 45 S C -1.133 173.493 174.600 0.043 0.000 1.030 45 S CA -0.813 57.413 58.200 0.042 0.000 1.052 45 S CB 0.557 63.774 63.200 0.029 0.000 1.017 45 S HN 0.297 8.628 8.310 0.035 0.000 0.576 46 S N 0.077 115.802 115.700 0.042 0.000 2.540 46 S HA 0.239 nan 4.470 nan 0.000 0.275 46 S C -1.365 173.259 174.600 0.040 0.000 1.123 46 S CA -0.547 57.676 58.200 0.038 0.000 0.907 46 S CB 1.972 65.190 63.200 0.030 0.000 1.081 46 S HN -0.680 7.655 8.310 0.041 0.000 0.476 47 S N 1.837 117.560 115.700 0.039 0.000 2.690 47 S HA 0.343 nan 4.470 nan 0.000 0.291 47 S C 1.412 176.031 174.600 0.031 0.000 1.138 47 S CA -1.319 56.904 58.200 0.038 0.000 1.013 47 S CB 1.840 65.064 63.200 0.040 0.000 1.053 47 S HN -0.205 8.127 8.310 0.037 0.000 0.539 48 T N -0.066 114.506 114.554 0.030 0.000 2.904 48 T HA 0.054 nan 4.350 nan 0.000 0.267 48 T C 1.407 176.120 174.700 0.023 0.000 1.059 48 T CA 0.486 62.601 62.100 0.025 0.000 1.137 48 T CB 0.646 69.529 68.868 0.025 0.000 0.879 48 T HN 0.277 8.538 8.240 0.034 0.000 0.467 49 G N 2.014 110.829 108.800 0.024 0.000 2.195 49 G HA2 -0.334 nan 3.960 nan 0.000 0.224 49 G HA3 -0.334 nan 3.960 nan 0.000 0.224 49 G C -1.349 173.563 174.900 0.019 0.000 0.990 49 G CA -0.399 44.713 45.100 0.021 0.000 0.639 49 G HN -0.206 8.081 8.290 0.028 0.020 0.514 50 K N -0.249 120.164 120.400 0.021 0.000 2.375 50 K HA 0.363 nan 4.320 nan 0.000 0.249 50 K C -1.299 175.316 176.600 0.025 0.000 0.942 50 K CA -1.592 54.706 56.287 0.019 0.000 0.806 50 K CB 3.316 35.826 32.500 0.016 0.000 1.227 50 K HN -0.392 7.812 8.250 0.024 0.060 0.430 51 I N 3.435 124.018 120.570 0.022 0.000 2.322 51 I HA 0.067 nan 4.170 nan 0.000 0.292 51 I C -0.747 175.390 176.117 0.033 0.000 1.060 51 I CA -0.765 60.553 61.300 0.031 0.000 1.309 51 I CB 0.186 38.196 38.000 0.018 0.000 1.415 51 I HN 0.541 8.760 8.210 0.015 0.000 0.492 52 c N 9.322 127.949 118.600 0.044 0.000 2.653 52 c HA -0.131 nan 4.570 nan 0.000 0.421 52 c C 0.400 174.516 174.090 0.043 0.000 1.334 52 c CA 0.576 56.928 56.329 0.038 0.000 1.885 52 c CB -1.171 41.362 42.510 0.039 0.000 2.645 52 c HN 0.180 8.443 8.230 0.054 0.000 0.601 53 N N 3.293 122.010 118.700 0.028 0.000 2.375 53 N HA -0.218 nan 4.740 nan 0.000 0.220 53 N C -0.826 174.698 175.510 0.023 0.000 1.170 53 N CA -0.302 52.764 53.050 0.028 0.000 0.833 53 N CB 0.096 38.593 38.487 0.015 0.000 1.069 53 N HN 0.653 9.045 8.380 0.020 0.000 0.479 54 N N -1.721 116.988 118.700 0.014 0.000 2.516 54 N HA 0.241 nan 4.740 nan 0.000 0.268 54 N C -2.416 173.054 175.510 -0.067 0.000 1.096 54 N CA -1.364 51.673 53.050 -0.022 0.000 0.954 54 N CB 3.375 41.852 38.487 -0.016 0.000 1.676 54 N HN -0.844 7.448 8.380 0.026 0.104 0.490 55 P HA 0.015 nan 4.420 nan 0.000 0.245 55 P C -0.758 176.388 177.300 -0.256 0.000 1.206 55 P CA 0.839 63.804 63.100 -0.224 0.000 0.781 55 P CB 0.302 31.849 31.700 -0.255 0.000 0.994 56 H N -1.336 117.791 119.070 0.095 0.000 2.505 56 H HA 0.142 nan 4.556 nan 0.000 0.355 56 H C -0.858 174.518 175.328 0.080 0.000 1.179 56 H CA -0.934 55.188 56.048 0.124 0.000 1.343 56 H CB 1.241 31.132 29.762 0.215 0.000 1.501 56 H HN -0.110 8.006 8.280 -0.193 0.048 0.569 57 R N 2.751 123.370 120.500 0.199 0.000 2.308 57 R HA 0.103 nan 4.340 nan 0.000 0.325 57 R C -0.761 175.615 176.300 0.126 0.000 1.161 57 R CA -0.676 55.503 56.100 0.132 0.000 1.022 57 R CB -0.352 30.023 30.300 0.123 0.000 1.091 57 R HN 0.178 8.949 8.270 0.238 -0.358 0.497 58 I N 5.835 126.452 120.570 0.079 0.000 2.371 58 I HA 0.140 nan 4.170 nan 0.000 0.290 58 I C -0.939 175.175 176.117 -0.005 0.000 1.028 58 I CA -1.079 60.234 61.300 0.023 0.000 1.345 58 I CB -0.077 37.928 38.000 0.007 0.000 1.407 58 I HN 0.109 8.361 8.210 0.070 0.000 0.501 59 L N 8.694 129.871 121.223 -0.076 0.000 2.298 59 L HA 0.290 nan 4.340 nan 0.000 0.284 59 L C -2.188 174.442 176.870 -0.399 0.000 1.013 59 L CA -1.434 53.309 54.840 -0.162 0.000 0.824 59 L CB 2.769 44.746 42.059 -0.137 0.000 1.221 59 L HN 0.717 8.883 8.230 -0.106 0.000 0.418 60 D N 6.500 126.758 120.400 -0.237 0.000 2.312 60 D HA 0.213 nan 4.640 nan 0.000 0.252 60 D C 0.558 176.693 176.300 -0.276 0.000 1.150 60 D CA -0.564 53.290 54.000 -0.244 0.000 0.870 60 D CB 1.383 42.123 40.800 -0.100 0.000 1.153 60 D HN 0.327 8.625 8.370 -0.119 0.000 0.457 61 G N 4.195 112.703 108.800 -0.487 0.000 2.744 61 G HA2 -0.068 nan 3.960 nan 0.000 0.211 61 G HA3 -0.068 nan 3.960 nan 0.000 0.211 61 G C 0.427 175.322 174.900 -0.007 0.000 1.143 61 G CA -0.019 44.790 45.100 -0.485 0.000 0.788 61 G HN 0.414 8.427 8.290 -0.461 0.000 0.534 62 I N -0.065 120.529 120.570 0.040 0.000 4.906 62 I HA -0.682 nan 4.170 nan 0.000 0.038 62 I C -1.038 175.136 176.117 0.095 0.000 0.635 62 I CA 2.290 63.644 61.300 0.089 0.000 0.218 62 I CB -1.914 36.171 38.000 0.141 0.000 0.325 62 I HN 0.163 8.617 8.210 -0.030 -0.261 0.150 63 D N 0.032 120.516 120.400 0.140 0.000 2.643 63 D HA 0.117 nan 4.640 nan 0.000 0.244 63 D C -1.008 175.299 176.300 0.012 0.000 1.257 63 D CA -1.435 52.648 54.000 0.137 0.000 0.831 63 D CB -0.682 40.296 40.800 0.297 0.000 1.043 63 D HN -0.071 8.405 8.370 0.177 0.000 0.488 64 c N -0.486 118.083 118.600 -0.052 0.000 2.417 64 c HA 0.566 nan 4.570 nan 0.000 0.324 64 c C -0.037 173.974 174.090 -0.132 0.000 1.240 64 c CA -0.782 55.432 56.329 -0.192 0.000 1.632 64 c CB 1.946 44.283 42.510 -0.289 0.000 2.241 64 c HN -0.171 7.863 8.230 -0.002 0.194 0.499 65 T N 0.261 114.746 114.554 -0.115 0.000 2.816 65 T HA 0.293 nan 4.350 nan 0.000 0.282 65 T C 0.781 175.307 174.700 -0.290 0.000 0.993 65 T CA -1.262 60.775 62.100 -0.105 0.000 0.994 65 T CB 1.358 70.209 68.868 -0.027 0.000 1.025 65 T HN 0.240 8.414 8.240 -0.109 0.000 0.529 66 L N 0.644 121.538 121.223 -0.548 0.000 2.017 66 L HA -0.173 nan 4.340 nan 0.000 0.208 66 L C 1.237 177.755 176.870 -0.588 0.000 1.073 66 L CA 3.276 57.535 54.840 -0.967 0.000 0.745 66 L CB 0.017 41.347 42.059 -1.215 0.000 0.894 66 L HN 0.148 8.426 8.230 -0.459 -0.323 0.432 67 I N -1.926 118.384 120.570 -0.434 0.000 2.208 67 I HA -0.524 nan 4.170 nan 0.000 0.245 67 I C 2.064 178.009 176.117 -0.286 0.000 1.097 67 I CA 2.773 63.847 61.300 -0.377 0.000 1.363 67 I CB -1.564 36.237 38.000 -0.333 0.000 1.051 67 I HN -0.130 7.852 8.210 -0.380 0.000 0.413 68 D N -0.327 119.970 120.400 -0.173 0.000 2.144 68 D HA -0.262 nan 4.640 nan 0.000 0.199 68 D C 2.368 178.569 176.300 -0.164 0.000 0.984 68 D CA 3.581 57.503 54.000 -0.130 0.000 0.834 68 D CB -0.482 40.278 40.800 -0.067 0.000 0.955 68 D HN -0.608 7.691 8.370 -0.118 0.000 0.465 69 A N -0.323 122.358 122.820 -0.232 0.000 1.933 69 A HA -0.219 nan 4.320 nan 0.000 0.218 69 A C 1.590 179.112 177.584 -0.102 0.000 1.175 69 A CA 2.905 54.842 52.037 -0.166 0.000 0.628 69 A CB -0.463 18.340 19.000 -0.328 0.000 0.814 69 A HN -0.449 7.523 8.150 -0.297 0.000 0.444 70 L N -1.831 119.260 121.223 -0.221 0.000 1.988 70 L HA -0.242 nan 4.340 nan 0.000 0.207 70 L C 1.489 178.274 176.870 -0.141 0.000 1.071 70 L CA 2.905 57.594 54.840 -0.251 0.000 0.744 70 L CB 0.076 41.852 42.059 -0.471 0.000 0.893 70 L HN -0.447 7.498 8.230 -0.309 0.099 0.433 71 L N -5.126 115.952 121.223 -0.242 0.000 2.131 71 L HA -0.299 nan 4.340 nan 0.000 0.210 71 L C 0.876 177.721 176.870 -0.042 0.000 1.092 71 L CA 1.955 56.632 54.840 -0.272 0.000 0.759 71 L CB 0.425 42.069 42.059 -0.692 0.000 0.903 71 L HN 0.131 8.177 8.230 -0.307 0.000 0.435 72 G N -5.341 103.474 108.800 0.024 0.000 2.288 72 G HA2 -0.458 nan 3.960 nan 0.000 0.205 72 G HA3 -0.458 nan 3.960 nan 0.000 0.205 72 G C -1.599 173.368 174.900 0.111 0.000 1.071 72 G CA -0.698 44.442 45.100 0.066 0.000 0.788 72 G HN -0.092 8.162 8.290 -0.030 0.018 0.491 73 D N 1.921 122.394 120.400 0.120 0.000 2.533 73 D HA 0.051 nan 4.640 nan 0.000 0.236 73 D C -0.234 176.062 176.300 -0.007 0.000 1.137 73 D CA -0.857 53.158 54.000 0.026 0.000 0.867 73 D CB 0.900 41.723 40.800 0.039 0.000 1.170 73 D HN -0.598 7.827 8.370 0.091 0.000 0.474 74 P HA -0.317 nan 4.420 nan 0.000 0.217 74 P C 1.134 178.482 177.300 0.081 0.000 1.158 74 P CA 2.684 65.808 63.100 0.040 0.000 0.887 74 P CB -0.029 31.699 31.700 0.045 0.000 0.792 75 H N -4.401 114.676 119.070 0.011 0.000 2.546 75 H HA -0.011 nan 4.556 nan 0.000 0.277 75 H C 0.759 176.109 175.328 0.036 0.000 1.004 75 H CA 2.389 58.450 56.048 0.020 0.000 1.231 75 H CB -0.650 29.117 29.762 0.008 0.000 1.382 75 H HN -0.064 8.622 8.280 0.227 -0.270 0.580 76 c N 0.384 118.862 118.600 -0.204 0.000 2.778 76 c HA 0.291 nan 4.570 nan 0.000 0.294 76 c C 0.302 174.460 174.090 0.114 0.000 1.331 76 c CA -0.984 55.320 56.329 -0.041 0.000 1.741 76 c CB -0.847 41.597 42.510 -0.111 0.000 2.106 76 c HN 0.058 8.019 8.230 -0.143 0.183 0.603 77 D N 2.101 122.524 120.400 0.039 0.000 2.350 77 D HA -0.135 nan 4.640 nan 0.000 0.216 77 D C 1.609 177.909 176.300 -0.001 0.000 0.968 77 D CA 3.211 57.234 54.000 0.038 0.000 0.894 77 D CB -0.408 40.407 40.800 0.024 0.000 0.909 77 D HN 0.043 8.263 8.370 0.021 0.162 0.520 78 V N -1.486 118.371 119.914 -0.095 0.000 2.568 78 V HA -0.282 nan 4.120 nan 0.000 0.253 78 V C 1.552 177.448 176.094 -0.331 0.000 1.072 78 V CA 2.551 64.681 62.300 -0.284 0.000 1.084 78 V CB -0.751 30.735 31.823 -0.562 0.000 0.676 78 V HN -0.259 7.834 8.190 -0.071 0.054 0.469 79 F N -3.457 116.502 119.950 0.014 0.000 2.692 79 F HA 0.157 nan 4.527 nan 0.000 0.303 79 F C -0.131 175.725 175.800 0.094 0.000 1.114 79 F CA -0.332 57.703 58.000 0.059 0.000 1.361 79 F CB -0.437 38.606 39.000 0.071 0.000 1.063 79 F HN -0.396 7.944 8.300 0.145 0.047 0.550 80 Q N 0.097 120.003 119.800 0.177 0.000 2.337 80 Q HA -0.273 nan 4.340 nan 0.000 0.270 80 Q C 0.094 176.192 176.000 0.162 0.000 1.002 80 Q CA 1.447 57.346 55.803 0.159 0.000 0.888 80 Q CB -0.033 28.758 28.738 0.088 0.000 1.222 80 Q HN -0.662 7.602 8.270 0.099 0.066 0.400 81 N N -1.359 117.457 118.700 0.193 0.000 2.753 81 N HA -0.453 nan 4.740 nan 0.000 0.251 81 N C -1.001 174.612 175.510 0.172 0.000 1.097 81 N CA 1.426 54.572 53.050 0.160 0.000 0.786 81 N CB -1.105 37.439 38.487 0.094 0.000 1.137 81 N HN 0.595 9.116 8.380 0.234 0.000 0.566 82 E N -1.804 118.555 120.200 0.265 0.000 2.369 82 E HA 0.154 nan 4.350 nan 0.000 0.255 82 E C -1.097 175.704 176.600 0.336 0.000 1.172 82 E CA -0.859 55.726 56.400 0.309 0.000 0.932 82 E CB 1.924 31.880 29.700 0.426 0.000 1.040 82 E HN -0.477 8.020 8.360 0.312 0.050 0.454 83 T N -4.377 110.364 114.554 0.313 0.000 2.864 83 T HA 0.868 nan 4.350 nan 0.000 0.299 83 T C -1.556 173.324 174.700 0.301 0.000 1.166 83 T CA -1.693 60.462 62.100 0.091 0.000 1.007 83 T CB 2.253 71.087 68.868 -0.057 0.000 1.219 83 T HN -0.164 8.265 8.240 0.314 0.000 0.506 84 W N -2.497 118.848 121.300 0.076 0.000 3.153 84 W HA 0.408 nan 4.660 nan 0.000 0.316 84 W C -1.943 174.601 176.519 0.042 0.000 1.255 84 W CA -0.435 56.946 57.345 0.060 0.000 1.192 84 W CB 1.342 30.855 29.460 0.089 0.000 1.400 84 W HN -0.169 7.636 8.180 -0.624 0.000 0.568 85 D N -0.658 119.880 120.400 0.229 0.000 2.323 85 D HA 0.202 nan 4.640 nan 0.000 0.218 85 D C -0.950 175.403 176.300 0.089 0.000 0.973 85 D CA 2.400 56.498 54.000 0.163 0.000 0.890 85 D CB 2.409 43.342 40.800 0.221 0.000 1.011 85 D HN 0.375 8.776 8.370 0.239 0.112 0.499 86 L N -2.565 118.697 121.223 0.065 0.000 2.439 86 L HA 0.404 nan 4.340 nan 0.000 0.270 86 L C -2.814 174.041 176.870 -0.026 0.000 0.972 86 L CA -0.162 54.585 54.840 -0.155 0.000 0.836 86 L CB 3.095 44.857 42.059 -0.495 0.000 1.255 86 L HN -0.509 7.812 8.230 0.151 0.000 0.404 87 F N 8.899 128.641 119.950 -0.346 0.000 2.404 87 F HA 0.467 nan 4.527 nan 0.000 0.358 87 F C -1.881 173.706 175.800 -0.355 0.000 1.120 87 F CA -1.656 55.999 58.000 -0.576 0.000 1.144 87 F CB 1.774 40.079 39.000 -1.158 0.000 1.133 87 F HN 0.271 8.554 8.300 -0.027 0.000 0.495 88 V N 9.329 129.074 119.914 -0.282 0.000 2.385 88 V HA 0.139 nan 4.120 nan 0.000 0.269 88 V C -1.289 174.741 176.094 -0.107 0.000 1.043 88 V CA -0.692 61.521 62.300 -0.145 0.000 0.906 88 V CB -0.317 31.416 31.823 -0.150 0.000 0.995 88 V HN 0.761 8.642 8.190 -0.515 0.000 0.467 89 E N 8.439 128.653 120.200 0.023 0.000 2.227 89 E HA 0.270 nan 4.350 nan 0.000 0.282 89 E C -1.326 175.274 176.600 0.000 0.000 1.015 89 E CA -0.756 55.669 56.400 0.042 0.000 0.823 89 E CB 2.139 31.865 29.700 0.043 0.000 1.081 89 E HN 0.595 8.967 8.360 0.021 0.000 0.396 90 R N 2.783 123.284 120.500 0.001 0.000 2.536 90 R HA 0.315 nan 4.340 nan 0.000 0.279 90 R C 1.715 178.031 176.300 0.026 0.000 1.001 90 R CA -2.448 53.658 56.100 0.010 0.000 1.027 90 R CB 1.005 31.315 30.300 0.017 0.000 1.096 90 R HN 0.542 8.814 8.270 0.005 0.000 0.502 91 S N 4.026 119.740 115.700 0.024 0.000 2.447 91 S HA -0.184 nan 4.470 nan 0.000 0.233 91 S C 0.767 175.396 174.600 0.048 0.000 1.006 91 S CA 3.040 61.256 58.200 0.027 0.000 0.957 91 S CB -0.219 62.991 63.200 0.017 0.000 0.773 91 S HN 0.651 9.331 8.310 0.018 -0.359 0.507 92 K N -0.870 119.570 120.400 0.067 0.000 2.487 92 K HA 0.068 nan 4.320 nan 0.000 0.192 92 K C -0.117 176.596 176.600 0.188 0.000 1.027 92 K CA -1.110 55.241 56.287 0.107 0.000 1.054 92 K CB -0.329 32.232 32.500 0.102 0.000 0.824 92 K HN -0.096 8.135 8.250 0.056 0.052 0.510 93 A N 0.646 123.554 122.820 0.146 0.000 2.520 93 A HA -0.027 nan 4.320 nan 0.000 0.235 93 A C -1.274 176.446 177.584 0.227 0.000 1.065 93 A CA 0.878 53.004 52.037 0.148 0.000 0.764 93 A CB 0.559 19.594 19.000 0.057 0.000 1.002 93 A HN -0.585 7.551 8.150 0.096 0.071 0.502 94 F N 0.790 120.823 119.950 0.138 0.000 2.613 94 F HA 0.317 nan 4.527 nan 0.000 0.310 94 F C -2.117 173.809 175.800 0.209 0.000 1.085 94 F CA -1.958 56.103 58.000 0.102 0.000 0.945 94 F CB 2.719 41.729 39.000 0.017 0.000 1.298 94 F HN -0.035 8.159 8.300 -0.177 0.000 0.455 95 S N -0.285 115.560 115.700 0.243 0.000 2.608 95 S HA 0.095 nan 4.470 nan 0.000 0.291 95 S C -1.575 173.206 174.600 0.302 0.000 1.146 95 S CA -0.349 57.992 58.200 0.236 0.000 1.043 95 S CB 1.471 64.829 63.200 0.262 0.000 1.037 95 S HN -0.127 8.340 8.310 0.262 0.000 0.520 96 N N 1.994 120.846 118.700 0.253 0.000 2.639 96 N HA 0.099 nan 4.740 nan 0.000 0.265 96 N C -2.621 172.953 175.510 0.107 0.000 1.689 96 N CA 0.388 53.564 53.050 0.210 0.000 0.813 96 N CB 0.661 39.319 38.487 0.283 0.000 1.353 96 N HN 0.291 9.185 8.380 0.255 -0.362 0.510 97 c N -1.876 116.759 118.600 0.058 0.000 3.175 97 c HA 0.264 nan 4.570 nan 0.000 0.375 97 c C -1.719 172.353 174.090 -0.030 0.000 2.777 97 c CA -1.823 54.443 56.329 -0.105 0.000 1.221 97 c CB 2.793 45.052 42.510 -0.420 0.000 3.182 97 c HN -0.357 7.951 8.230 0.130 0.000 0.440 98 Y N 2.662 122.842 120.300 -0.201 0.000 2.717 98 Y HA 0.006 nan 4.550 nan 0.000 0.330 98 Y C -1.701 174.332 175.900 0.222 0.000 1.217 98 Y CA -0.918 57.212 58.100 0.049 0.000 1.506 98 Y CB 0.009 38.536 38.460 0.111 0.000 1.268 98 Y HN 0.075 8.140 8.280 -0.357 0.000 0.561 99 P HA -0.030 nan 4.420 nan 0.000 0.267 99 P C -2.394 175.137 177.300 0.386 0.000 1.209 99 P CA 0.245 63.461 63.100 0.193 0.000 0.763 99 P CB 0.002 31.696 31.700 -0.011 0.000 0.816 100 Y N 0.432 120.839 120.300 0.179 0.000 2.605 100 Y HA 0.701 nan 4.550 nan 0.000 0.343 100 Y C -2.101 173.826 175.900 0.045 0.000 1.036 100 Y CA -2.300 55.871 58.100 0.119 0.000 1.065 100 Y CB 3.096 41.580 38.460 0.040 0.000 1.288 100 Y HN -0.211 8.070 8.280 0.002 0.000 0.481 101 D N -2.625 117.790 120.400 0.025 0.000 2.661 101 D HA 0.112 nan 4.640 nan 0.000 0.228 101 D C -2.203 174.114 176.300 0.028 0.000 1.183 101 D CA -1.494 52.447 54.000 -0.097 0.000 0.844 101 D CB 3.703 44.453 40.800 -0.083 0.000 1.555 101 D HN 0.251 8.718 8.370 0.162 0.000 0.453 102 V N 0.528 120.467 119.914 0.041 0.000 2.326 102 V HA 0.343 nan 4.120 nan 0.000 0.281 102 V C -0.668 175.398 176.094 -0.047 0.000 1.015 102 V CA -2.974 59.325 62.300 -0.001 0.000 0.823 102 V CB 1.021 32.922 31.823 0.131 0.000 1.009 102 V HN 0.355 8.557 8.190 0.021 0.000 0.436 103 P HA -0.215 nan 4.420 nan 0.000 0.216 103 P C -0.428 176.864 177.300 -0.013 0.000 1.167 103 P CA 2.396 65.433 63.100 -0.105 0.000 0.914 103 P CB 0.397 31.991 31.700 -0.177 0.000 0.793 104 D N -4.053 116.359 120.400 0.020 0.000 2.736 104 D HA 0.153 nan 4.640 nan 0.000 0.293 104 D C -0.076 176.280 176.300 0.093 0.000 1.241 104 D CA -2.280 51.770 54.000 0.083 0.000 0.965 104 D CB -0.665 40.212 40.800 0.129 0.000 0.992 104 D HN -0.267 8.097 8.370 -0.010 0.000 0.510 105 Y N 5.300 125.572 120.300 -0.046 0.000 2.139 105 Y HA -0.604 nan 4.550 nan 0.000 0.282 105 Y C 0.039 175.890 175.900 -0.081 0.000 1.179 105 Y CA 4.192 62.249 58.100 -0.071 0.000 1.161 105 Y CB 0.234 38.646 38.460 -0.079 0.000 0.970 105 Y HN -0.379 7.955 8.280 0.179 0.053 0.511 106 A N -3.526 119.384 122.820 0.150 0.000 1.933 106 A HA -0.374 nan 4.320 nan 0.000 0.218 106 A C 2.193 179.749 177.584 -0.048 0.000 1.175 106 A CA 3.126 55.199 52.037 0.060 0.000 0.628 106 A CB -1.349 17.693 19.000 0.070 0.000 0.814 106 A HN 0.453 8.680 8.150 0.173 0.027 0.444 107 S N -0.055 115.628 115.700 -0.028 0.000 2.387 107 S HA -0.209 nan 4.470 nan 0.000 0.226 107 S C 1.771 176.212 174.600 -0.266 0.000 1.026 107 S CA 3.459 61.616 58.200 -0.073 0.000 0.972 107 S CB 0.056 63.299 63.200 0.071 0.000 0.814 107 S HN -0.601 8.012 8.310 0.032 -0.284 0.477 108 L N 2.232 123.247 121.223 -0.347 0.000 2.017 108 L HA -0.326 nan 4.340 nan 0.000 0.208 108 L C 0.776 177.333 176.870 -0.522 0.000 1.073 108 L CA 3.011 57.492 54.840 -0.598 0.000 0.745 108 L CB -0.380 41.365 42.059 -0.524 0.000 0.894 108 L HN -0.342 7.771 8.230 -0.195 0.000 0.432 109 R N -1.756 118.440 120.500 -0.507 0.000 2.105 109 R HA -0.473 nan 4.340 nan 0.000 0.239 109 R C 2.166 178.278 176.300 -0.312 0.000 1.135 109 R CA 3.743 59.568 56.100 -0.459 0.000 0.967 109 R CB -0.353 29.696 30.300 -0.418 0.000 0.861 109 R HN 0.418 8.370 8.270 -0.531 0.000 0.442 110 S N -0.410 115.145 115.700 -0.243 0.000 2.338 110 S HA -0.245 nan 4.470 nan 0.000 0.218 110 S C 1.855 176.350 174.600 -0.175 0.000 1.032 110 S CA 3.224 61.326 58.200 -0.164 0.000 0.999 110 S CB -0.133 62.998 63.200 -0.116 0.000 0.905 110 S HN -0.654 7.412 8.310 -0.244 0.097 0.439 111 L N 0.969 122.036 121.223 -0.258 0.000 2.042 111 L HA -0.342 nan 4.340 nan 0.000 0.210 111 L C 1.993 178.717 176.870 -0.244 0.000 1.076 111 L CA 3.037 57.707 54.840 -0.284 0.000 0.749 111 L CB 0.083 41.847 42.059 -0.491 0.000 0.893 111 L HN 0.047 8.091 8.230 -0.309 0.000 0.432 112 V N -1.822 117.924 119.914 -0.280 0.000 2.323 112 V HA -0.404 nan 4.120 nan 0.000 0.244 112 V C 1.595 177.687 176.094 -0.003 0.000 1.041 112 V CA 3.926 66.112 62.300 -0.191 0.000 1.025 112 V CB -1.084 30.562 31.823 -0.295 0.000 0.656 112 V HN -0.058 7.919 8.190 -0.356 0.000 0.451 113 A N -0.946 121.855 122.820 -0.032 0.000 1.917 113 A HA -0.366 nan 4.320 nan 0.000 0.219 113 A C 2.249 179.958 177.584 0.208 0.000 1.182 113 A CA 3.455 55.565 52.037 0.122 0.000 0.633 113 A CB -0.634 18.345 19.000 -0.035 0.000 0.819 113 A HN 0.110 8.106 8.150 -0.158 0.060 0.448 114 S N -4.407 111.325 115.700 0.053 0.000 2.528 114 S HA -0.136 nan 4.470 nan 0.000 0.219 114 S C 1.791 176.367 174.600 -0.040 0.000 0.985 114 S CA 2.645 60.865 58.200 0.033 0.000 0.914 114 S CB -0.189 63.018 63.200 0.012 0.000 0.776 114 S HN 0.173 8.475 8.310 -0.012 0.000 0.526 115 S N 2.404 118.059 115.700 -0.075 0.000 2.368 115 S HA -0.184 nan 4.470 nan 0.000 0.224 115 S C 1.281 175.719 174.600 -0.271 0.000 1.029 115 S CA 1.843 59.965 58.200 -0.131 0.000 0.988 115 S CB 0.165 63.295 63.200 -0.116 0.000 0.838 115 S HN -0.689 7.487 8.310 -0.056 0.100 0.462 116 G N 0.659 109.188 108.800 -0.453 0.000 2.136 116 G HA2 -0.326 nan 3.960 nan 0.000 0.242 116 G HA3 -0.326 nan 3.960 nan 0.000 0.242 116 G C -2.093 171.983 174.900 -1.372 0.000 0.989 116 G CA 0.628 45.005 45.100 -1.205 0.000 0.682 116 G HN -0.193 7.970 8.290 -0.211 0.000 0.522 117 T N -1.562 112.498 114.554 -0.823 0.000 2.956 117 T HA 0.477 nan 4.350 nan 0.000 0.312 117 T C -1.598 173.082 174.700 -0.033 0.000 1.151 117 T CA -0.663 61.186 62.100 -0.417 0.000 1.024 117 T CB 1.829 70.562 68.868 -0.225 0.000 1.140 117 T HN -0.582 7.338 8.240 -0.534 0.000 0.473 118 L N 4.277 125.616 121.223 0.193 0.000 2.910 118 L HA 0.356 nan 4.340 nan 0.000 0.252 118 L C -0.546 176.565 176.870 0.402 0.000 1.195 118 L CA -1.064 54.019 54.840 0.404 0.000 1.003 118 L CB 0.810 43.131 42.059 0.437 0.000 1.328 118 L HN 0.674 9.002 8.230 0.163 0.000 0.540 119 E N 0.893 121.221 120.200 0.213 0.000 2.498 119 E HA -0.290 nan 4.350 nan 0.000 0.252 119 E C -1.704 174.924 176.600 0.045 0.000 1.025 119 E CA 1.293 57.751 56.400 0.096 0.000 0.938 119 E CB 0.035 29.730 29.700 -0.008 0.000 0.947 119 E HN -0.696 7.675 8.360 0.138 0.072 0.478 120 F N 6.883 126.692 119.950 -0.234 0.000 2.482 120 F HA 0.574 nan 4.527 nan 0.000 0.331 120 F C -1.399 174.151 175.800 -0.418 0.000 1.115 120 F CA -1.214 56.492 58.000 -0.490 0.000 0.955 120 F CB 2.659 41.333 39.000 -0.543 0.000 1.136 120 F HN -0.304 8.319 8.300 0.081 -0.274 0.452 121 I N 7.505 127.335 120.570 -1.233 0.000 2.378 121 I HA 0.252 nan 4.170 nan 0.000 0.291 121 I C -1.093 174.411 176.117 -1.021 0.000 0.992 121 I CA -2.122 58.590 61.300 -0.979 0.000 1.154 121 I CB 1.865 39.114 38.000 -1.251 0.000 1.315 121 I HN 0.931 8.097 8.210 -1.740 0.000 0.448 122 T N 7.910 122.203 114.554 -0.436 0.000 2.856 122 T HA 0.217 nan 4.350 nan 0.000 0.292 122 T C -0.974 173.686 174.700 -0.067 0.000 0.980 122 T CA -0.536 61.468 62.100 -0.160 0.000 1.091 122 T CB 0.546 69.461 68.868 0.079 0.000 0.936 122 T HN 0.213 8.291 8.240 -0.271 0.000 0.503 123 E N 4.765 125.016 120.200 0.085 0.000 2.263 123 E HA 0.311 nan 4.350 nan 0.000 0.264 123 E C -0.082 176.550 176.600 0.053 0.000 0.923 123 E CA -1.505 54.919 56.400 0.039 0.000 0.802 123 E CB 3.165 32.869 29.700 0.007 0.000 1.228 123 E HN 0.371 8.870 8.360 0.230 0.000 0.417 124 G N 1.306 110.053 108.800 -0.087 0.000 3.343 124 G HA2 0.088 nan 3.960 nan 0.000 0.264 124 G HA3 0.088 nan 3.960 nan 0.000 0.264 124 G C -0.700 174.106 174.900 -0.158 0.000 0.884 124 G CA -0.347 44.718 45.100 -0.058 0.000 1.916 124 G HN 0.471 8.676 8.290 -0.142 0.000 0.618 125 F N 1.859 121.780 119.950 -0.050 0.000 2.484 125 F HA -0.075 nan 4.527 nan 0.000 0.360 125 F C 0.162 175.672 175.800 -0.483 0.000 1.101 125 F CA 0.803 58.622 58.000 -0.302 0.000 1.251 125 F CB 1.140 40.014 39.000 -0.211 0.000 1.132 125 F HN -0.723 7.759 8.300 0.370 0.040 0.570 126 T N 5.561 119.835 114.554 -0.465 0.000 2.788 126 T HA 0.175 nan 4.350 nan 0.000 0.296 126 T C -0.786 173.615 174.700 -0.499 0.000 1.009 126 T CA -0.456 61.436 62.100 -0.347 0.000 0.949 126 T CB 0.246 68.999 68.868 -0.191 0.000 0.946 126 T HN 0.150 8.109 8.240 -0.469 0.000 0.453 127 W N 6.983 128.318 121.300 0.057 0.000 2.316 127 W HA 0.160 nan 4.660 nan 0.000 0.339 127 W C -0.052 176.451 176.519 -0.028 0.000 1.002 127 W CA -1.558 55.793 57.345 0.010 0.000 1.465 127 W CB -0.109 29.352 29.460 0.002 0.000 1.300 127 W HN 0.390 8.593 8.180 0.039 0.000 0.378 128 T N -0.184 114.419 114.554 0.081 0.000 2.780 128 T HA 0.269 nan 4.350 nan 0.000 0.294 128 T C 0.636 175.344 174.700 0.012 0.000 0.949 128 T CA -0.461 61.660 62.100 0.034 0.000 1.074 128 T CB -0.166 68.702 68.868 -0.000 0.000 0.910 128 T HN 0.270 8.535 8.240 0.041 0.000 0.501 129 G N 4.135 112.931 108.800 -0.007 0.000 2.163 129 G HA2 -0.319 nan 3.960 nan 0.000 0.213 129 G HA3 -0.319 nan 3.960 nan 0.000 0.213 129 G C -2.243 172.593 174.900 -0.106 0.000 0.991 129 G CA 0.110 45.184 45.100 -0.043 0.000 0.653 129 G HN 0.540 8.834 8.290 0.007 0.000 0.518 130 V N -5.993 113.855 119.914 -0.111 0.000 3.074 130 V HA 0.752 nan 4.120 nan 0.000 0.314 130 V C -0.754 175.291 176.094 -0.082 0.000 1.117 130 V CA -3.240 58.946 62.300 -0.191 0.000 1.014 130 V CB 2.195 33.791 31.823 -0.378 0.000 1.057 130 V HN -0.855 7.313 8.190 -0.037 0.000 0.438 131 T N 4.941 119.444 114.554 -0.084 0.000 2.743 131 T HA 0.300 nan 4.350 nan 0.000 0.293 131 T C -0.638 174.015 174.700 -0.079 0.000 0.945 131 T CA 0.053 62.111 62.100 -0.070 0.000 1.030 131 T CB 0.099 68.910 68.868 -0.094 0.000 0.912 131 T HN 0.484 8.567 8.240 -0.093 0.101 0.483 132 Q N 5.561 125.338 119.800 -0.039 0.000 2.237 132 Q HA 0.186 nan 4.340 nan 0.000 0.219 132 Q C 0.204 176.173 176.000 -0.052 0.000 0.999 132 Q CA 0.128 55.914 55.803 -0.029 0.000 0.959 132 Q CB 1.203 29.975 28.738 0.057 0.000 1.173 132 Q HN 0.364 8.626 8.270 -0.013 0.000 0.527 133 N N -4.400 114.286 118.700 -0.023 0.000 2.741 133 N HA -0.401 nan 4.740 nan 0.000 0.250 133 N C -0.193 175.267 175.510 -0.083 0.000 1.115 133 N CA 0.630 53.676 53.050 -0.007 0.000 0.724 133 N CB -1.336 37.161 38.487 0.018 0.000 1.090 133 N HN 0.348 9.059 8.380 -0.009 -0.337 0.558 134 G N -0.812 107.861 108.800 -0.213 0.000 2.484 134 G HA2 -0.148 nan 3.960 nan 0.000 0.235 134 G HA3 -0.148 nan 3.960 nan 0.000 0.235 134 G C -0.857 173.885 174.900 -0.262 0.000 1.282 134 G CA 0.258 45.091 45.100 -0.446 0.000 0.857 134 G HN -0.391 7.744 8.290 -0.199 0.035 0.571 135 G N -0.447 108.232 108.800 -0.203 0.000 2.866 135 G HA2 0.536 nan 3.960 nan 0.000 0.289 135 G HA3 0.536 nan 3.960 nan 0.000 0.289 135 G C -2.141 172.874 174.900 0.192 0.000 1.396 135 G CA -0.652 44.520 45.100 0.120 0.000 0.848 135 G HN -0.297 7.799 8.290 -0.323 0.000 0.515 136 S N -3.104 112.805 115.700 0.350 0.000 2.579 136 S HA 0.260 nan 4.470 nan 0.000 0.272 136 S C -0.596 174.127 174.600 0.205 0.000 1.141 136 S CA -1.694 56.717 58.200 0.352 0.000 0.843 136 S CB 2.252 65.856 63.200 0.674 0.000 1.122 136 S HN 0.301 8.783 8.310 0.350 0.038 0.468 137 N N 3.017 121.794 118.700 0.129 0.000 2.494 137 N HA -0.058 nan 4.740 nan 0.000 0.182 137 N C 0.536 176.072 175.510 0.044 0.000 1.076 137 N CA 1.490 54.581 53.050 0.070 0.000 0.908 137 N CB -0.217 38.294 38.487 0.040 0.000 0.967 137 N HN 0.516 8.974 8.380 0.130 0.000 0.449 138 A N -2.134 120.705 122.820 0.032 0.000 2.206 138 A HA -0.013 nan 4.320 nan 0.000 0.211 138 A C -0.513 177.074 177.584 0.004 0.000 1.158 138 A CA 0.919 52.937 52.037 -0.032 0.000 0.761 138 A CB 0.091 18.997 19.000 -0.156 0.000 0.801 138 A HN -0.282 7.881 8.150 0.067 0.028 0.473 139 c N -1.746 116.889 118.600 0.057 0.000 3.276 139 c HA 0.266 nan 4.570 nan 0.000 0.226 139 c C -1.696 172.419 174.090 0.041 0.000 1.502 139 c CA -1.818 54.517 56.329 0.011 0.000 1.488 139 c CB -1.588 40.900 42.510 -0.037 0.000 2.014 139 c HN -0.668 7.445 8.230 0.110 0.183 0.492 140 K N 2.191 122.616 120.400 0.042 0.000 2.436 140 K HA -0.200 nan 4.320 nan 0.000 0.282 140 K C -0.754 175.874 176.600 0.048 0.000 1.044 140 K CA 0.564 56.879 56.287 0.048 0.000 1.028 140 K CB 0.088 32.613 32.500 0.041 0.000 0.919 140 K HN -0.096 8.175 8.250 0.034 0.000 0.474 141 R N 7.666 128.197 120.500 0.052 0.000 2.275 141 R HA 0.082 nan 4.340 nan 0.000 0.326 141 R C -0.143 176.183 176.300 0.045 0.000 0.973 141 R CA -1.070 55.060 56.100 0.049 0.000 0.854 141 R CB 0.745 31.077 30.300 0.054 0.000 1.156 141 R HN -0.252 7.957 8.270 0.056 0.095 0.487 142 G N 8.239 117.065 108.800 0.043 0.000 2.556 142 G HA2 -0.344 nan 3.960 nan 0.000 0.283 142 G HA3 -0.344 nan 3.960 nan 0.000 0.283 142 G C -1.705 173.215 174.900 0.033 0.000 1.177 142 G CA 0.286 45.408 45.100 0.036 0.000 0.978 142 G HN 0.142 8.460 8.290 0.047 0.000 0.554 143 P HA 0.029 nan 4.420 nan 0.000 0.224 143 P C -0.577 176.739 177.300 0.027 0.000 1.157 143 P CA 0.493 63.608 63.100 0.025 0.000 0.799 143 P CB 0.670 32.383 31.700 0.021 0.000 0.809 144 G N -1.366 107.453 108.800 0.030 0.000 2.543 144 G HA2 0.157 nan 3.960 nan 0.000 0.290 144 G HA3 0.157 nan 3.960 nan 0.000 0.290 144 G C -0.726 174.199 174.900 0.042 0.000 1.310 144 G CA -1.832 43.287 45.100 0.032 0.000 1.025 144 G HN -0.714 7.550 8.290 0.032 0.045 0.502 145 S N -0.245 115.482 115.700 0.044 0.000 2.596 145 S HA 0.210 nan 4.470 nan 0.000 0.260 145 S C -0.322 174.329 174.600 0.086 0.000 1.336 145 S CA 1.379 59.619 58.200 0.067 0.000 0.993 145 S CB 0.557 63.792 63.200 0.058 0.000 0.923 145 S HN 0.220 8.550 8.310 0.034 0.000 0.567 146 G N -0.629 108.250 108.800 0.132 0.000 2.554 146 G HA2 0.297 nan 3.960 nan 0.000 0.306 146 G HA3 0.297 nan 3.960 nan 0.000 0.306 146 G C -3.189 171.884 174.900 0.288 0.000 1.320 146 G CA 0.322 45.517 45.100 0.158 0.000 0.800 146 G HN 0.359 8.743 8.290 0.156 0.000 0.481 147 F N -2.556 117.395 119.950 0.002 0.000 3.090 147 F HA 0.404 nan 4.527 nan 0.000 0.324 147 F C -2.107 173.606 175.800 -0.145 0.000 1.189 147 F CA -2.382 55.581 58.000 -0.063 0.000 0.907 147 F CB 3.683 42.763 39.000 0.133 0.000 1.445 147 F HN -0.169 8.248 8.300 0.195 0.000 0.500 148 F N 0.801 120.518 119.950 -0.388 0.000 2.529 148 F HA -0.038 nan 4.527 nan 0.000 0.365 148 F C 1.432 177.205 175.800 -0.044 0.000 1.102 148 F CA 0.769 58.616 58.000 -0.256 0.000 1.271 148 F CB -0.035 38.705 39.000 -0.434 0.000 1.120 148 F HN 0.058 7.596 8.300 -1.269 0.000 0.579 149 S N 5.377 121.140 115.700 0.105 0.000 2.399 149 S HA -0.375 nan 4.470 nan 0.000 0.231 149 S C 1.462 176.062 174.600 0.000 0.000 1.022 149 S CA 2.869 61.104 58.200 0.058 0.000 0.983 149 S CB -0.030 63.175 63.200 0.009 0.000 0.803 149 S HN 0.722 8.957 8.310 0.086 0.127 0.480 150 R N -0.494 119.970 120.500 -0.060 0.000 2.334 150 R HA 0.181 nan 4.340 nan 0.000 0.220 150 R C -1.716 174.601 176.300 0.030 0.000 0.917 150 R CA -0.670 55.294 56.100 -0.227 0.000 1.073 150 R CB 0.132 30.189 30.300 -0.404 0.000 1.056 150 R HN -0.544 7.702 8.270 -0.000 0.024 0.506 151 L N -2.785 118.536 121.223 0.165 0.000 2.309 151 L HA 0.505 nan 4.340 nan 0.000 0.261 151 L C -2.462 174.598 176.870 0.317 0.000 1.021 151 L CA -1.452 53.537 54.840 0.248 0.000 0.823 151 L CB 3.798 46.011 42.059 0.257 0.000 1.366 151 L HN -0.556 7.729 8.230 0.202 0.065 0.423 152 N N -0.732 118.102 118.700 0.224 0.000 2.549 152 N HA 0.250 nan 4.740 nan 0.000 0.281 152 N C -2.206 173.335 175.510 0.052 0.000 1.084 152 N CA -0.836 52.295 53.050 0.135 0.000 0.862 152 N CB 2.050 40.575 38.487 0.063 0.000 1.333 152 N HN 0.239 8.719 8.380 0.166 0.000 0.523 153 W N 6.970 128.130 121.300 -0.235 0.000 2.437 153 W HA 0.246 nan 4.660 nan 0.000 0.312 153 W C -2.002 174.373 176.519 -0.240 0.000 1.242 153 W CA -1.987 55.144 57.345 -0.355 0.000 1.340 153 W CB 0.093 29.079 29.460 -0.789 0.000 1.327 153 W HN 0.397 8.623 8.180 0.077 0.000 0.476 154 L N 8.566 129.900 121.223 0.183 0.000 2.307 154 L HA 0.552 nan 4.340 nan 0.000 0.282 154 L C -1.082 175.981 176.870 0.322 0.000 1.051 154 L CA -0.639 54.247 54.840 0.077 0.000 0.804 154 L CB 0.509 42.527 42.059 -0.068 0.000 1.197 154 L HN -0.406 7.977 8.230 0.256 0.000 0.431 155 T N -2.284 112.350 114.554 0.134 0.000 2.864 155 T HA 0.644 nan 4.350 nan 0.000 0.289 155 T C -0.830 173.978 174.700 0.181 0.000 1.082 155 T CA -2.134 60.063 62.100 0.161 0.000 1.009 155 T CB 3.127 71.846 68.868 -0.250 0.000 1.234 155 T HN 0.489 8.722 8.240 -0.012 0.000 0.526 156 K N -0.856 119.678 120.400 0.223 0.000 2.380 156 K HA 0.052 nan 4.320 nan 0.000 0.267 156 K C -0.427 176.180 176.600 0.011 0.000 0.990 156 K CA 0.510 56.899 56.287 0.170 0.000 0.946 156 K CB 0.345 32.929 32.500 0.140 0.000 0.937 156 K HN 0.214 8.536 8.250 0.121 0.000 0.491 157 S N 2.530 118.225 115.700 -0.009 0.000 2.474 157 S HA 0.197 nan 4.470 nan 0.000 0.321 157 S C 0.185 174.781 174.600 -0.006 0.000 1.080 157 S CA -0.805 57.382 58.200 -0.023 0.000 1.106 157 S CB 0.650 63.830 63.200 -0.034 0.000 0.984 157 S HN -0.231 8.076 8.310 -0.006 0.000 0.464 158 G N 7.952 116.746 108.800 -0.011 0.000 2.846 158 G HA2 -0.436 nan 3.960 nan 0.000 0.317 158 G HA3 -0.436 nan 3.960 nan 0.000 0.317 158 G C -0.522 174.381 174.900 0.005 0.000 1.210 158 G CA 1.979 47.075 45.100 -0.005 0.000 0.972 158 G HN 0.406 8.683 8.290 -0.022 0.000 0.567 159 S N 3.576 119.286 115.700 0.016 0.000 2.730 159 S HA 0.223 nan 4.470 nan 0.000 0.244 159 S C -1.202 173.427 174.600 0.048 0.000 1.022 159 S CA -0.243 57.972 58.200 0.026 0.000 1.014 159 S CB 1.580 64.791 63.200 0.019 0.000 0.963 159 S HN 0.059 8.378 8.310 0.015 0.000 0.540 160 T N 1.861 116.452 114.554 0.061 0.000 2.923 160 T HA 0.303 nan 4.350 nan 0.000 0.311 160 T C -2.856 171.931 174.700 0.144 0.000 1.183 160 T CA -0.119 62.038 62.100 0.095 0.000 1.020 160 T CB 2.708 71.613 68.868 0.062 0.000 1.165 160 T HN -0.486 7.782 8.240 0.046 0.000 0.482 161 Y N 3.725 124.053 120.300 0.046 0.000 2.338 161 Y HA 0.396 nan 4.550 nan 0.000 0.328 161 Y C -2.509 173.427 175.900 0.060 0.000 0.965 161 Y CA -3.692 54.447 58.100 0.065 0.000 1.208 161 Y CB 1.919 40.439 38.460 0.100 0.000 1.132 161 Y HN 0.339 8.772 8.280 0.256 0.000 0.469 162 P HA 0.039 nan 4.420 nan 0.000 0.277 162 P C -1.626 175.765 177.300 0.153 0.000 1.276 162 P CA -0.862 62.293 63.100 0.092 0.000 0.788 162 P CB 0.980 32.692 31.700 0.019 0.000 1.114 163 V N -0.828 119.151 119.914 0.109 0.000 2.389 163 V HA -0.008 nan 4.120 nan 0.000 0.264 163 V C -0.082 176.069 176.094 0.096 0.000 1.049 163 V CA -0.235 62.132 62.300 0.112 0.000 0.932 163 V CB -0.399 31.467 31.823 0.071 0.000 1.011 163 V HN -0.028 8.208 8.190 0.078 0.000 0.475 164 L N 8.755 130.058 121.223 0.133 0.000 2.349 164 L HA 0.122 nan 4.340 nan 0.000 0.275 164 L C -0.749 176.189 176.870 0.112 0.000 1.115 164 L CA -0.020 54.911 54.840 0.152 0.000 0.820 164 L CB 0.955 43.181 42.059 0.278 0.000 1.135 164 L HN 0.712 9.048 8.230 0.176 0.000 0.445 165 N N 3.277 122.019 118.700 0.069 0.000 2.710 165 N HA 0.165 nan 4.740 nan 0.000 0.244 165 N C -1.263 174.240 175.510 -0.013 0.000 1.321 165 N CA -0.085 52.980 53.050 0.025 0.000 0.758 165 N CB 0.870 39.361 38.487 0.007 0.000 1.284 165 N HN -0.034 8.379 8.380 0.055 0.000 0.530 166 V N -0.115 119.789 119.914 -0.016 0.000 2.975 166 V HA 0.742 nan 4.120 nan 0.000 0.318 166 V C -2.440 173.626 176.094 -0.047 0.000 1.077 166 V CA -2.671 59.578 62.300 -0.085 0.000 1.000 166 V CB 3.914 35.605 31.823 -0.221 0.000 1.066 166 V HN 0.415 8.625 8.190 0.033 0.000 0.452 167 T N 2.009 116.517 114.554 -0.077 0.000 2.916 167 T HA 0.562 nan 4.350 nan 0.000 0.305 167 T C -1.876 172.749 174.700 -0.125 0.000 1.119 167 T CA 0.068 62.124 62.100 -0.072 0.000 1.008 167 T CB 1.410 70.233 68.868 -0.074 0.000 1.129 167 T HN -0.108 8.059 8.240 -0.122 0.000 0.480 168 M N 6.039 125.574 119.600 -0.109 0.000 2.122 168 M HA 0.607 nan 4.480 nan 0.000 0.269 168 M C -2.899 173.358 176.300 -0.073 0.000 0.954 168 M CA -2.697 52.508 55.300 -0.157 0.000 0.998 168 M CB 3.988 36.456 32.600 -0.221 0.000 1.755 168 M HN 0.647 8.893 8.290 -0.074 0.000 0.459 169 P HA 0.200 nan 4.420 nan 0.000 0.275 169 P C -1.808 175.451 177.300 -0.068 0.000 1.227 169 P CA -0.551 62.510 63.100 -0.065 0.000 0.781 169 P CB 0.525 32.180 31.700 -0.075 0.000 0.906 170 N N 2.103 120.757 118.700 -0.076 0.000 2.558 170 N HA 0.086 nan 4.740 nan 0.000 0.233 170 N C -0.291 175.117 175.510 -0.169 0.000 1.038 170 N CA -1.340 51.624 53.050 -0.143 0.000 0.934 170 N CB 0.393 38.800 38.487 -0.134 0.000 1.175 170 N HN 0.150 8.493 8.380 -0.061 0.000 0.512 171 N N 4.617 123.205 118.700 -0.187 0.000 2.236 171 N HA 0.010 nan 4.740 nan 0.000 0.196 171 N C -0.242 175.139 175.510 -0.216 0.000 1.114 171 N CA 0.408 53.360 53.050 -0.162 0.000 0.859 171 N CB 1.434 39.853 38.487 -0.113 0.000 0.982 171 N HN 0.269 8.530 8.380 -0.199 0.000 0.493 172 D N 0.379 120.554 120.400 -0.374 0.000 2.478 172 D HA 0.130 nan 4.640 nan 0.000 0.269 172 D C -1.087 174.920 176.300 -0.488 0.000 1.232 172 D CA -0.227 53.460 54.000 -0.523 0.000 1.059 172 D CB 0.809 40.941 40.800 -1.112 0.000 1.104 172 D HN -0.523 7.726 8.370 -0.432 -0.139 0.566 173 N N -1.567 116.869 118.700 -0.440 0.000 2.389 173 N HA 0.073 nan 4.740 nan 0.000 0.260 173 N C -1.558 173.901 175.510 -0.085 0.000 1.191 173 N CA -0.231 52.708 53.050 -0.186 0.000 0.885 173 N CB -0.277 38.187 38.487 -0.039 0.000 1.162 173 N HN 0.258 8.369 8.380 -0.449 0.000 0.512 174 F N -3.630 116.298 119.950 -0.037 0.000 2.629 174 F HA 0.218 nan 4.527 nan 0.000 0.316 174 F C -1.846 173.922 175.800 -0.053 0.000 1.081 174 F CA -2.118 55.863 58.000 -0.031 0.000 0.954 174 F CB 2.035 41.024 39.000 -0.017 0.000 1.337 174 F HN -0.835 6.834 8.300 -0.938 0.068 0.474 175 D N 0.386 120.929 120.400 0.237 0.000 2.341 175 D HA 0.117 nan 4.640 nan 0.000 0.245 175 D C -0.843 175.571 176.300 0.189 0.000 1.106 175 D CA 0.076 54.162 54.000 0.143 0.000 0.905 175 D CB 1.116 41.991 40.800 0.124 0.000 1.202 175 D HN 0.050 8.565 8.370 0.242 0.000 0.426 176 K N 0.066 120.500 120.400 0.057 0.000 2.323 176 K HA 0.661 nan 4.320 nan 0.000 0.259 176 K C -1.403 175.230 176.600 0.054 0.000 0.947 176 K CA -1.256 54.994 56.287 -0.063 0.000 0.819 176 K CB 2.632 34.872 32.500 -0.434 0.000 1.109 176 K HN 0.285 8.568 8.250 0.054 0.000 0.429 177 L N 5.694 127.000 121.223 0.138 0.000 2.264 177 L HA 0.481 nan 4.340 nan 0.000 0.289 177 L C -2.128 174.914 176.870 0.286 0.000 1.044 177 L CA -0.862 54.132 54.840 0.257 0.000 0.807 177 L CB 1.578 43.780 42.059 0.237 0.000 1.192 177 L HN 0.376 8.722 8.230 0.193 0.000 0.425 178 Y N 7.245 127.836 120.300 0.485 0.000 2.331 178 Y HA 0.277 nan 4.550 nan 0.000 0.338 178 Y C -1.098 175.129 175.900 0.545 0.000 0.976 178 Y CA -1.243 57.182 58.100 0.541 0.000 1.137 178 Y CB 2.015 40.778 38.460 0.504 0.000 1.172 178 Y HN 1.029 9.696 8.280 0.645 0.000 0.478 179 I N 4.953 125.900 120.570 0.629 0.000 2.331 179 I HA 0.362 nan 4.170 nan 0.000 0.292 179 I C -1.078 175.274 176.117 0.392 0.000 0.998 179 I CA -1.985 59.529 61.300 0.357 0.000 1.267 179 I CB -0.146 37.978 38.000 0.207 0.000 1.386 179 I HN 0.386 9.020 8.210 0.706 0.000 0.476 180 W N 2.065 123.490 121.300 0.208 0.000 3.274 180 W HA 0.776 nan 4.660 nan 0.000 0.353 180 W C -2.449 174.139 176.519 0.116 0.000 1.147 180 W CA -1.953 55.469 57.345 0.128 0.000 1.054 180 W CB 2.227 31.746 29.460 0.098 0.000 1.510 180 W HN 0.412 8.410 8.180 -0.305 0.000 0.602 181 G N -3.500 105.555 108.800 0.426 0.000 2.548 181 G HA2 0.669 nan 3.960 nan 0.000 0.301 181 G HA3 0.669 nan 3.960 nan 0.000 0.301 181 G C -3.475 171.584 174.900 0.265 0.000 1.349 181 G CA 0.007 45.247 45.100 0.233 0.000 0.792 181 G HN 0.033 8.650 8.290 0.547 0.000 0.481 182 I N -1.421 119.222 120.570 0.121 0.000 2.686 182 I HA 0.650 nan 4.170 nan 0.000 0.295 182 I C -2.555 173.447 176.117 -0.192 0.000 1.114 182 I CA -2.127 59.146 61.300 -0.045 0.000 1.038 182 I CB 3.972 41.937 38.000 -0.058 0.000 1.238 182 I HN 0.020 8.295 8.210 0.109 0.000 0.420 183 H N 9.264 128.120 119.070 -0.356 0.000 2.552 183 H HA 0.309 nan 4.556 nan 0.000 0.311 183 H C -1.434 173.719 175.328 -0.293 0.000 1.071 183 H CA -1.519 54.348 56.048 -0.302 0.000 1.307 183 H CB 1.710 31.340 29.762 -0.220 0.000 1.416 183 H HN 0.213 8.375 8.280 -0.196 0.000 0.464 184 H N 8.066 126.955 119.070 -0.302 0.000 2.640 184 H HA 0.364 nan 4.556 nan 0.000 0.297 184 H C -2.087 173.001 175.328 -0.399 0.000 1.073 184 H CA -1.920 53.990 56.048 -0.229 0.000 1.305 184 H CB 0.622 30.331 29.762 -0.090 0.000 1.404 184 H HN 0.628 8.710 8.280 -0.330 0.000 0.459 185 P HA 0.081 nan 4.420 nan 0.000 0.274 185 P C -0.257 177.081 177.300 0.062 0.000 1.246 185 P CA -0.107 62.983 63.100 -0.016 0.000 0.795 185 P CB 1.013 32.825 31.700 0.187 0.000 1.006 186 S N -0.447 115.316 115.700 0.106 0.000 2.406 186 S HA -0.033 nan 4.470 nan 0.000 0.224 186 S C -0.529 174.126 174.600 0.091 0.000 1.030 186 S CA 2.658 60.916 58.200 0.097 0.000 0.958 186 S CB 0.801 64.069 63.200 0.113 0.000 0.811 186 S HN 0.242 8.952 8.310 0.147 -0.311 0.489 187 T N -4.901 109.714 114.554 0.102 0.000 2.907 187 T HA 0.296 nan 4.350 nan 0.000 0.292 187 T C 0.180 174.933 174.700 0.088 0.000 1.043 187 T CA -2.338 59.814 62.100 0.086 0.000 1.003 187 T CB 3.601 72.519 68.868 0.083 0.000 1.084 187 T HN -0.770 7.543 8.240 0.122 0.000 0.483 188 N N 2.267 121.009 118.700 0.071 0.000 2.289 188 N HA -0.404 nan 4.740 nan 0.000 0.184 188 N C 1.726 177.277 175.510 0.067 0.000 1.016 188 N CA 3.936 57.027 53.050 0.069 0.000 0.872 188 N CB -0.281 38.238 38.487 0.053 0.000 0.973 188 N HN 0.537 8.955 8.380 0.063 0.000 0.433 189 Q N 0.330 120.167 119.800 0.061 0.000 2.020 189 Q HA -0.281 nan 4.340 nan 0.000 0.202 189 Q C 1.630 177.664 176.000 0.057 0.000 0.982 189 Q CA 3.477 59.311 55.803 0.052 0.000 0.838 189 Q CB -0.496 28.271 28.738 0.049 0.000 0.899 189 Q HN 0.250 8.536 8.270 0.061 0.021 0.423 190 E N -0.391 119.859 120.200 0.083 0.000 2.097 190 E HA -0.481 nan 4.350 nan 0.000 0.196 190 E C 1.995 178.655 176.600 0.100 0.000 1.000 190 E CA 3.118 59.579 56.400 0.102 0.000 0.804 190 E CB -0.246 29.554 29.700 0.167 0.000 0.740 190 E HN -0.268 8.084 8.360 0.089 0.062 0.454 191 Q N -1.225 118.660 119.800 0.142 0.000 2.030 191 Q HA -0.337 nan 4.340 nan 0.000 0.204 191 Q C 2.337 178.402 176.000 0.107 0.000 0.986 191 Q CA 3.172 59.094 55.803 0.199 0.000 0.843 191 Q CB -0.274 28.564 28.738 0.167 0.000 0.904 191 Q HN -0.126 8.215 8.270 0.132 0.007 0.420 192 T N -3.205 111.385 114.554 0.060 0.000 2.904 192 T HA -0.172 nan 4.350 nan 0.000 0.267 192 T C 2.788 177.479 174.700 -0.016 0.000 1.059 192 T CA 3.560 65.678 62.100 0.031 0.000 1.137 192 T CB -0.972 67.916 68.868 0.034 0.000 0.879 192 T HN -0.235 8.043 8.240 0.063 0.000 0.467 193 S N 4.308 119.989 115.700 -0.033 0.000 2.359 193 S HA -0.359 nan 4.470 nan 0.000 0.224 193 S C 1.912 176.419 174.600 -0.156 0.000 1.035 193 S CA 4.159 62.318 58.200 -0.068 0.000 1.018 193 S CB -0.224 62.944 63.200 -0.052 0.000 0.876 193 S HN 0.126 8.433 8.310 -0.005 0.000 0.448 194 L N -0.205 120.837 121.223 -0.303 0.000 2.102 194 L HA -0.187 nan 4.340 nan 0.000 0.202 194 L C 1.509 178.001 176.870 -0.629 0.000 1.076 194 L CA 3.314 57.779 54.840 -0.624 0.000 0.761 194 L CB 0.514 41.895 42.059 -1.130 0.000 0.921 194 L HN -0.078 8.004 8.230 -0.247 0.000 0.444 195 Y N -6.524 113.750 120.300 -0.043 0.000 2.481 195 Y HA 0.034 nan 4.550 nan 0.000 0.247 195 Y C 0.952 176.784 175.900 -0.113 0.000 1.151 195 Y CA 0.380 58.356 58.100 -0.207 0.000 1.238 195 Y CB -0.357 37.895 38.460 -0.346 0.000 1.179 195 Y HN 0.229 8.303 8.280 -0.344 0.000 0.524 196 V N -2.496 117.444 119.914 0.045 0.000 0.588 196 V HA -0.635 nan 4.120 nan 0.000 0.092 196 V C 0.498 176.626 176.094 0.057 0.000 1.830 196 V CA 2.976 65.310 62.300 0.057 0.000 3.401 196 V CB -1.119 30.761 31.823 0.094 0.000 0.689 196 V HN -0.351 7.748 8.190 -0.008 0.087 0.712 197 Q N -0.267 119.566 119.800 0.055 0.000 2.304 197 Q HA -0.068 nan 4.340 nan 0.000 0.301 197 Q C -0.341 175.687 176.000 0.045 0.000 1.063 197 Q CA 0.288 56.115 55.803 0.041 0.000 0.947 197 Q CB 0.500 29.249 28.738 0.018 0.000 1.201 197 Q HN -0.178 8.079 8.270 0.058 0.047 0.389 198 A N 3.204 126.048 122.820 0.040 0.000 2.235 198 A HA -0.052 nan 4.320 nan 0.000 0.208 198 A C -0.881 176.727 177.584 0.040 0.000 1.172 198 A CA 1.187 53.251 52.037 0.045 0.000 0.786 198 A CB 0.195 19.218 19.000 0.038 0.000 0.804 198 A HN 0.171 8.342 8.150 0.035 0.000 0.479 199 S N -3.282 112.432 115.700 0.023 0.000 2.750 199 S HA 0.098 nan 4.470 nan 0.000 0.276 199 S C -0.707 173.881 174.600 -0.022 0.000 1.165 199 S CA -0.326 57.879 58.200 0.009 0.000 1.047 199 S CB 1.229 64.435 63.200 0.011 0.000 1.056 199 S HN -0.769 7.491 8.310 0.019 0.061 0.481 200 G N 2.760 111.526 108.800 -0.056 0.000 2.563 200 G HA2 0.308 nan 3.960 nan 0.000 0.283 200 G HA3 0.308 nan 3.960 nan 0.000 0.283 200 G C -2.040 172.806 174.900 -0.091 0.000 1.309 200 G CA -0.530 44.496 45.100 -0.123 0.000 1.022 200 G HN 0.169 8.435 8.290 -0.041 0.000 0.501 201 R N -1.940 118.495 120.500 -0.108 0.000 2.633 201 R HA 0.279 nan 4.340 nan 0.000 0.255 201 R C -2.219 174.022 176.300 -0.097 0.000 1.106 201 R CA 0.298 56.350 56.100 -0.080 0.000 0.959 201 R CB 3.304 33.573 30.300 -0.053 0.000 1.259 201 R HN -0.345 7.836 8.270 -0.148 0.000 0.453 202 V N 6.090 125.939 119.914 -0.108 0.000 2.577 202 V HA 0.633 nan 4.120 nan 0.000 0.303 202 V C -2.009 173.968 176.094 -0.195 0.000 1.042 202 V CA -0.903 61.303 62.300 -0.156 0.000 0.872 202 V CB 3.337 35.072 31.823 -0.147 0.000 0.998 202 V HN 0.701 8.834 8.190 -0.095 0.000 0.423 203 T N 9.406 123.826 114.554 -0.222 0.000 2.815 203 T HA 0.600 nan 4.350 nan 0.000 0.289 203 T C -1.877 172.631 174.700 -0.320 0.000 1.000 203 T CA -0.574 61.396 62.100 -0.217 0.000 0.958 203 T CB 1.058 69.849 68.868 -0.127 0.000 0.944 203 T HN 0.473 8.591 8.240 -0.203 0.000 0.442 204 V N 7.782 127.444 119.914 -0.419 0.000 2.459 204 V HA 0.820 nan 4.120 nan 0.000 0.295 204 V C -1.812 174.155 176.094 -0.212 0.000 1.029 204 V CA -1.744 60.284 62.300 -0.453 0.000 0.874 204 V CB 1.630 32.910 31.823 -0.904 0.000 0.985 204 V HN 0.876 8.854 8.190 -0.353 0.000 0.438 205 S N 5.916 121.527 115.700 -0.148 0.000 2.651 205 S HA 0.887 nan 4.470 nan 0.000 0.279 205 S C -1.293 173.278 174.600 -0.049 0.000 1.148 205 S CA -1.388 56.766 58.200 -0.076 0.000 0.837 205 S CB 3.351 66.510 63.200 -0.068 0.000 1.138 205 S HN 0.544 8.755 8.310 -0.165 0.000 0.478 206 T N -5.296 109.246 114.554 -0.021 0.000 2.645 206 T HA 0.593 nan 4.350 nan 0.000 0.273 206 T C 0.023 174.717 174.700 -0.010 0.000 0.960 206 T CA -1.768 60.328 62.100 -0.007 0.000 1.051 206 T CB 2.871 71.752 68.868 0.022 0.000 1.366 206 T HN 0.407 8.637 8.240 -0.018 0.000 0.536 207 R N -0.318 120.179 120.500 -0.005 0.000 2.148 207 R HA -0.127 nan 4.340 nan 0.000 0.227 207 R C 1.719 178.018 176.300 -0.002 0.000 1.103 207 R CA 2.787 58.883 56.100 -0.007 0.000 0.983 207 R CB 0.538 30.834 30.300 -0.006 0.000 0.874 207 R HN 0.257 9.011 8.270 -0.001 -0.485 0.451 208 R N -3.367 117.136 120.500 0.006 0.000 2.237 208 R HA 0.010 nan 4.340 nan 0.000 0.195 208 R C 0.015 176.320 176.300 0.007 0.000 0.956 208 R CA 0.907 57.013 56.100 0.010 0.000 1.029 208 R CB 0.840 31.153 30.300 0.021 0.000 0.972 208 R HN 0.045 8.290 8.270 0.011 0.032 0.493 209 S N -2.580 113.122 115.700 0.004 0.000 2.656 209 S HA 0.310 nan 4.470 nan 0.000 0.273 209 S C -2.265 172.327 174.600 -0.012 0.000 1.168 209 S CA -1.000 57.199 58.200 -0.002 0.000 0.817 209 S CB 2.546 65.748 63.200 0.003 0.000 1.146 209 S HN -0.553 7.759 8.310 0.003 0.000 0.475 210 Q N -3.470 116.319 119.800 -0.018 0.000 2.426 210 Q HA 0.587 nan 4.340 nan 0.000 0.278 210 Q C -1.754 174.230 176.000 -0.026 0.000 1.007 210 Q CA -0.544 55.240 55.803 -0.031 0.000 0.850 210 Q CB 3.368 32.083 28.738 -0.038 0.000 1.427 210 Q HN 0.054 8.314 8.270 -0.016 0.000 0.391 211 Q N 0.284 120.066 119.800 -0.031 0.000 2.304 211 Q HA 0.386 nan 4.340 nan 0.000 0.270 211 Q C -1.934 174.030 176.000 -0.059 0.000 1.035 211 Q CA -0.379 55.416 55.803 -0.013 0.000 0.781 211 Q CB 4.492 33.281 28.738 0.085 0.000 1.261 211 Q HN 0.453 8.687 8.270 -0.060 0.000 0.444 212 T N 5.285 119.803 114.554 -0.060 0.000 2.809 212 T HA 0.657 nan 4.350 nan 0.000 0.284 212 T C -1.003 173.654 174.700 -0.071 0.000 0.992 212 T CA -0.646 61.408 62.100 -0.077 0.000 0.957 212 T CB 0.665 69.498 68.868 -0.059 0.000 0.942 212 T HN 0.071 8.284 8.240 -0.045 0.000 0.439 213 I N 7.878 128.395 120.570 -0.089 0.000 2.474 213 I HA 0.364 nan 4.170 nan 0.000 0.294 213 I C -1.843 174.251 176.117 -0.039 0.000 1.005 213 I CA -1.734 59.518 61.300 -0.080 0.000 1.113 213 I CB 4.148 42.026 38.000 -0.204 0.000 1.289 213 I HN 0.958 9.109 8.210 -0.097 0.000 0.436 214 I N 0.720 121.292 120.570 0.003 0.000 2.493 214 I HA 0.661 nan 4.170 nan 0.000 0.298 214 I C -1.963 174.193 176.117 0.065 0.000 0.998 214 I CA -3.992 57.312 61.300 0.005 0.000 1.137 214 I CB 1.243 39.247 38.000 0.007 0.000 1.310 214 I HN 0.036 8.262 8.210 0.027 0.000 0.445 215 P HA 0.084 nan 4.420 nan 0.000 0.274 215 P C -2.191 175.267 177.300 0.262 0.000 1.260 215 P CA -0.455 62.727 63.100 0.136 0.000 0.793 215 P CB 0.774 32.448 31.700 -0.043 0.000 1.048 216 N N -1.473 117.495 118.700 0.446 0.000 2.480 216 N HA 0.265 nan 4.740 nan 0.000 0.289 216 N C -0.959 174.614 175.510 0.106 0.000 1.073 216 N CA -0.472 52.658 53.050 0.133 0.000 0.885 216 N CB 3.272 41.732 38.487 -0.046 0.000 1.421 216 N HN 0.202 9.203 8.380 1.035 0.000 0.503 217 I N 2.760 123.375 120.570 0.076 0.000 2.395 217 I HA 0.263 nan 4.170 nan 0.000 0.289 217 I C 0.100 176.244 176.117 0.044 0.000 1.023 217 I CA 0.487 61.828 61.300 0.068 0.000 1.350 217 I CB 0.450 38.492 38.000 0.070 0.000 1.409 217 I HN 0.423 8.672 8.210 0.066 0.000 0.507 218 G N 5.725 114.552 108.800 0.045 0.000 2.361 218 G HA2 -0.093 nan 3.960 nan 0.000 0.299 218 G HA3 -0.093 nan 3.960 nan 0.000 0.299 218 G C -2.646 172.281 174.900 0.045 0.000 1.544 218 G CA -0.202 44.920 45.100 0.036 0.000 0.860 218 G HN -0.053 8.271 8.290 0.056 0.000 0.610 219 S N 0.557 116.287 115.700 0.049 0.000 2.523 219 S HA 0.541 nan 4.470 nan 0.000 0.275 219 S C -0.520 174.111 174.600 0.051 0.000 1.281 219 S CA -0.318 57.921 58.200 0.065 0.000 1.050 219 S CB 0.905 64.151 63.200 0.077 0.000 0.937 219 S HN 0.012 8.349 8.310 0.044 0.000 0.492 220 R N 5.552 126.087 120.500 0.058 0.000 2.843 220 R HA 0.492 nan 4.340 nan 0.000 0.232 220 R C -2.394 173.952 176.300 0.076 0.000 1.305 220 R CA -2.664 53.463 56.100 0.045 0.000 1.096 220 R CB -0.239 30.078 30.300 0.027 0.000 1.455 220 R HN -0.371 7.941 8.270 0.069 0.000 0.520 221 P HA 0.019 nan 4.420 nan 0.000 0.271 221 P C -0.877 176.525 177.300 0.170 0.000 1.216 221 P CA -0.808 62.360 63.100 0.112 0.000 0.776 221 P CB 0.510 32.253 31.700 0.072 0.000 0.881 222 W N 3.946 125.241 121.300 -0.008 0.000 2.520 222 W HA -0.183 nan 4.660 nan 0.000 0.337 222 W C -1.829 174.680 176.519 -0.018 0.000 1.406 222 W CA 1.550 58.889 57.345 -0.010 0.000 1.318 222 W CB 0.336 29.792 29.460 -0.007 0.000 1.338 222 W HN 0.008 8.405 8.180 0.362 0.000 0.570 223 V N 9.552 129.402 119.914 -0.106 0.000 2.482 223 V HA 0.190 nan 4.120 nan 0.000 0.295 223 V C -0.225 175.701 176.094 -0.280 0.000 1.026 223 V CA -1.331 60.904 62.300 -0.109 0.000 0.856 223 V CB 2.666 34.448 31.823 -0.069 0.000 1.001 223 V HN 0.487 8.426 8.190 -0.239 0.107 0.424 224 R N 5.742 126.117 120.500 -0.208 0.000 3.322 224 R HA -0.309 nan 4.340 nan 0.000 0.253 224 R C -0.523 175.514 176.300 -0.437 0.000 0.987 224 R CA 0.802 56.767 56.100 -0.225 0.000 0.666 224 R CB -1.559 28.649 30.300 -0.154 0.000 1.072 224 R HN 0.907 9.128 8.270 -0.081 0.000 0.447 225 G N -6.575 101.702 108.800 -0.872 0.000 2.179 225 G HA2 -0.394 nan 3.960 nan 0.000 0.260 225 G HA3 -0.394 nan 3.960 nan 0.000 0.260 225 G C -1.203 172.773 174.900 -1.541 0.000 0.977 225 G CA 0.069 44.377 45.100 -1.320 0.000 0.641 225 G HN -0.116 7.578 8.290 -0.977 0.010 0.533 226 L N -1.056 119.546 121.223 -1.036 0.000 2.342 226 L HA 0.345 nan 4.340 nan 0.000 0.271 226 L C -0.341 176.335 176.870 -0.323 0.000 1.008 226 L CA -1.169 53.311 54.840 -0.599 0.000 0.818 226 L CB 2.317 44.077 42.059 -0.499 0.000 1.296 226 L HN -0.344 7.176 8.230 -0.859 0.195 0.427 227 S N 1.217 116.859 115.700 -0.096 0.000 2.539 227 S HA 0.064 nan 4.470 nan 0.000 0.221 227 S C -0.670 173.967 174.600 0.062 0.000 0.987 227 S CA 0.439 58.666 58.200 0.044 0.000 0.929 227 S CB 0.622 63.900 63.200 0.131 0.000 0.832 227 S HN 0.583 8.847 8.310 -0.077 0.000 0.492 228 S N 2.954 118.708 115.700 0.089 0.000 2.645 228 S HA 0.415 nan 4.470 nan 0.000 0.266 228 S C -0.315 174.405 174.600 0.200 0.000 1.258 228 S CA 0.565 58.855 58.200 0.150 0.000 0.990 228 S CB 0.941 64.322 63.200 0.303 0.000 0.967 228 S HN -0.266 8.083 8.310 0.066 0.000 0.556 229 R N -2.418 118.215 120.500 0.222 0.000 2.774 229 R HA 0.694 nan 4.340 nan 0.000 0.272 229 R C -1.981 174.500 176.300 0.302 0.000 1.000 229 R CA -2.340 53.935 56.100 0.291 0.000 0.906 229 R CB 4.438 34.858 30.300 0.201 0.000 1.227 229 R HN -0.074 8.264 8.270 0.112 0.000 0.468 230 I N -3.143 117.615 120.570 0.314 0.000 2.530 230 I HA 0.802 nan 4.170 nan 0.000 0.297 230 I C -1.484 174.744 176.117 0.186 0.000 1.011 230 I CA -2.268 59.134 61.300 0.169 0.000 1.107 230 I CB 2.764 40.806 38.000 0.069 0.000 1.285 230 I HN 0.295 8.734 8.210 0.382 0.000 0.436 231 S N 3.966 119.756 115.700 0.149 0.000 2.475 231 S HA 0.660 nan 4.470 nan 0.000 0.298 231 S C -1.047 173.503 174.600 -0.084 0.000 1.119 231 S CA -1.019 57.232 58.200 0.085 0.000 1.085 231 S CB 1.470 64.796 63.200 0.210 0.000 1.028 231 S HN 0.106 8.472 8.310 0.092 0.000 0.489 232 I N 3.686 124.097 120.570 -0.265 0.000 2.385 232 I HA 0.370 nan 4.170 nan 0.000 0.294 232 I C -1.492 174.190 176.117 -0.727 0.000 0.988 232 I CA -1.389 59.695 61.300 -0.360 0.000 1.265 232 I CB -0.077 37.758 38.000 -0.274 0.000 1.388 232 I HN 0.388 8.478 8.210 -0.200 0.000 0.480 233 Y N 3.946 123.874 120.300 -0.620 0.000 2.665 233 Y HA 0.301 nan 4.550 nan 0.000 0.336 233 Y C -1.864 173.636 175.900 -0.668 0.000 1.085 233 Y CA -1.755 55.847 58.100 -0.831 0.000 1.096 233 Y CB 4.568 42.025 38.460 -1.672 0.000 1.301 233 Y HN 0.448 8.406 8.280 -0.537 0.000 0.493 234 W N -3.689 117.425 121.300 -0.310 0.000 3.107 234 W HA 0.672 nan 4.660 nan 0.000 0.331 234 W C -2.108 174.556 176.519 0.242 0.000 1.204 234 W CA -1.991 55.331 57.345 -0.040 0.000 1.184 234 W CB 3.101 32.542 29.460 -0.033 0.000 1.421 234 W HN -0.014 7.871 8.180 -0.491 0.000 0.544 235 T N 2.296 117.216 114.554 0.609 0.000 2.971 235 T HA 0.321 nan 4.350 nan 0.000 0.304 235 T C -1.860 173.166 174.700 0.543 0.000 1.038 235 T CA -0.361 62.020 62.100 0.468 0.000 1.007 235 T CB 2.728 71.885 68.868 0.481 0.000 1.055 235 T HN 0.536 9.204 8.240 0.713 0.000 0.451 236 I N 4.745 125.581 120.570 0.443 0.000 2.392 236 I HA 0.685 nan 4.170 nan 0.000 0.295 236 I C -0.703 175.584 176.117 0.285 0.000 0.985 236 I CA -0.462 61.064 61.300 0.378 0.000 1.221 236 I CB 1.701 39.911 38.000 0.349 0.000 1.366 236 I HN 0.185 8.600 8.210 0.342 0.000 0.467 237 V N 7.715 127.785 119.914 0.259 0.000 2.409 237 V HA 0.274 nan 4.120 nan 0.000 0.291 237 V C -1.085 175.065 176.094 0.093 0.000 1.020 237 V CA -1.639 60.772 62.300 0.186 0.000 0.848 237 V CB 1.342 33.321 31.823 0.260 0.000 0.990 237 V HN 0.882 9.115 8.190 0.251 0.108 0.430 238 K N 7.073 127.511 120.400 0.063 0.000 2.138 238 K HA 0.388 nan 4.320 nan 0.000 0.251 238 K C -2.112 174.472 176.600 -0.027 0.000 1.015 238 K CA -1.895 54.408 56.287 0.027 0.000 0.917 238 K CB 0.198 32.718 32.500 0.033 0.000 1.021 238 K HN 0.252 8.543 8.250 0.068 0.000 0.485 239 P HA -0.213 nan 4.420 nan 0.000 0.268 239 P C -0.571 176.684 177.300 -0.075 0.000 1.204 239 P CA 0.973 64.006 63.100 -0.112 0.000 0.768 239 P CB -0.198 31.434 31.700 -0.114 0.000 0.842 240 G N 4.036 112.783 108.800 -0.088 0.000 2.234 240 G HA2 -0.520 nan 3.960 nan 0.000 0.260 240 G HA3 -0.520 nan 3.960 nan 0.000 0.260 240 G C -0.761 174.113 174.900 -0.044 0.000 0.987 240 G CA 0.256 45.319 45.100 -0.062 0.000 0.625 240 G HN 0.498 8.716 8.290 -0.120 0.000 0.532 241 D N -0.351 120.028 120.400 -0.034 0.000 2.478 241 D HA 0.280 nan 4.640 nan 0.000 0.274 241 D C -1.735 174.553 176.300 -0.019 0.000 1.234 241 D CA -0.413 53.578 54.000 -0.016 0.000 1.069 241 D CB 2.980 43.784 40.800 0.007 0.000 1.113 241 D HN -0.532 7.742 8.370 -0.040 0.072 0.571 242 V N -1.740 118.167 119.914 -0.011 0.000 2.932 242 V HA 0.482 nan 4.120 nan 0.000 0.307 242 V C -1.927 174.154 176.094 -0.021 0.000 1.147 242 V CA -1.995 60.292 62.300 -0.021 0.000 0.951 242 V CB 3.382 35.184 31.823 -0.035 0.000 1.031 242 V HN -0.173 8.014 8.190 -0.004 0.000 0.426 243 L N 8.616 129.816 121.223 -0.037 0.000 2.307 243 L HA 0.550 nan 4.340 nan 0.000 0.282 243 L C -1.815 175.009 176.870 -0.078 0.000 1.051 243 L CA -0.742 54.050 54.840 -0.081 0.000 0.804 243 L CB 2.669 44.606 42.059 -0.203 0.000 1.197 243 L HN 0.366 8.470 8.230 -0.035 0.105 0.431 244 V N 7.758 127.620 119.914 -0.086 0.000 2.483 244 V HA 0.539 nan 4.120 nan 0.000 0.297 244 V C -1.477 174.553 176.094 -0.106 0.000 1.027 244 V CA -1.117 61.139 62.300 -0.074 0.000 0.855 244 V CB 2.204 33.990 31.823 -0.063 0.000 0.995 244 V HN 0.570 8.703 8.190 -0.095 0.000 0.424 245 I N 7.988 128.515 120.570 -0.071 0.000 2.362 245 I HA 0.483 nan 4.170 nan 0.000 0.289 245 I C -2.215 173.883 176.117 -0.032 0.000 0.994 245 I CA -0.882 60.355 61.300 -0.104 0.000 1.158 245 I CB 1.541 39.529 38.000 -0.021 0.000 1.315 245 I HN 0.773 8.969 8.210 -0.023 0.000 0.451 246 N N 8.606 127.258 118.700 -0.079 0.000 2.399 246 N HA 0.542 nan 4.740 nan 0.000 0.284 246 N C -2.415 173.077 175.510 -0.031 0.000 1.025 246 N CA -0.727 52.308 53.050 -0.025 0.000 0.885 246 N CB 3.302 41.766 38.487 -0.039 0.000 1.339 246 N HN 0.506 8.793 8.380 -0.154 0.000 0.487 247 S N 3.604 119.324 115.700 0.033 0.000 2.607 247 S HA 0.581 nan 4.470 nan 0.000 0.273 247 S C -2.502 172.165 174.600 0.112 0.000 1.148 247 S CA -1.339 56.880 58.200 0.032 0.000 0.833 247 S CB 2.883 66.095 63.200 0.019 0.000 1.130 247 S HN 0.559 8.917 8.310 0.079 0.000 0.470 248 N N 1.682 120.426 118.700 0.073 0.000 2.118 248 N HA 0.308 nan 4.740 nan 0.000 0.226 248 N C -1.261 174.222 175.510 -0.046 0.000 1.305 248 N CA -1.225 51.881 53.050 0.093 0.000 0.890 248 N CB 3.157 41.664 38.487 0.033 0.000 1.118 248 N HN -0.145 8.234 8.380 -0.001 0.000 0.511 249 G N -1.598 107.059 108.800 -0.238 0.000 2.376 249 G HA2 -0.016 nan 3.960 nan 0.000 0.302 249 G HA3 -0.016 nan 3.960 nan 0.000 0.302 249 G C -1.967 172.545 174.900 -0.646 0.000 1.586 249 G CA 0.277 44.957 45.100 -0.700 0.000 0.907 249 G HN -0.546 7.681 8.290 -0.105 0.000 0.655 250 N N -4.229 113.757 118.700 -1.190 0.000 2.909 250 N HA -0.462 nan 4.740 nan 0.000 0.242 250 N C -0.853 174.394 175.510 -0.439 0.000 0.975 250 N CA 1.756 54.149 53.050 -1.094 0.000 0.921 250 N CB -0.713 37.379 38.487 -0.658 0.000 1.112 250 N HN 0.479 7.893 8.380 -1.610 0.000 0.581 251 L N -0.541 120.542 121.223 -0.234 0.000 2.416 251 L HA 0.187 nan 4.340 nan 0.000 0.272 251 L C -1.715 175.112 176.870 -0.071 0.000 1.161 251 L CA 1.012 55.789 54.840 -0.106 0.000 0.845 251 L CB 0.814 42.813 42.059 -0.100 0.000 1.119 251 L HN -0.874 7.184 8.230 -0.207 0.048 0.464 252 I N 6.884 127.437 120.570 -0.028 0.000 2.371 252 I HA 0.275 nan 4.170 nan 0.000 0.282 252 I C -1.417 174.713 176.117 0.023 0.000 1.031 252 I CA -2.943 58.353 61.300 -0.006 0.000 1.180 252 I CB -1.497 36.519 38.000 0.026 0.000 1.336 252 I HN 0.278 8.421 8.210 0.038 0.090 0.467 253 A N 8.781 131.522 122.820 -0.130 0.000 2.351 253 A HA 0.421 nan 4.320 nan 0.000 0.257 253 A C -2.584 174.993 177.584 -0.011 0.000 1.087 253 A CA -2.382 49.520 52.037 -0.226 0.000 0.798 253 A CB -0.126 18.414 19.000 -0.767 0.000 1.033 253 A HN 0.681 8.722 8.150 -0.182 0.000 0.488 254 P HA 0.191 nan 4.420 nan 0.000 0.274 254 P C -0.700 176.726 177.300 0.210 0.000 1.231 254 P CA -0.313 62.918 63.100 0.218 0.000 0.790 254 P CB 0.731 32.644 31.700 0.355 0.000 0.951 255 R N -1.361 119.405 120.500 0.444 0.000 2.334 255 R HA 0.160 nan 4.340 nan 0.000 0.216 255 R C -0.464 176.211 176.300 0.626 0.000 0.905 255 R CA 0.456 56.874 56.100 0.531 0.000 1.064 255 R CB 1.269 31.863 30.300 0.490 0.000 1.046 255 R HN -0.218 8.350 8.270 0.497 0.000 0.508 256 G N -3.176 105.991 108.800 0.612 0.000 2.367 256 G HA2 0.120 nan 3.960 nan 0.000 0.272 256 G HA3 0.120 nan 3.960 nan 0.000 0.272 256 G C -2.563 172.318 174.900 -0.031 0.000 1.271 256 G CA -0.004 45.216 45.100 0.200 0.000 0.893 256 G HN -0.564 8.106 8.290 0.710 0.045 0.485 257 Y N -4.412 115.494 120.300 -0.656 0.000 2.562 257 Y HA 0.628 nan 4.550 nan 0.000 0.343 257 Y C -1.866 173.706 175.900 -0.547 0.000 1.025 257 Y CA -3.061 54.702 58.100 -0.563 0.000 1.082 257 Y CB 2.441 40.505 38.460 -0.659 0.000 1.264 257 Y HN -0.063 7.550 8.280 -1.111 0.000 0.478 258 F N 0.904 120.942 119.950 0.147 0.000 2.394 258 F HA 0.457 nan 4.527 nan 0.000 0.340 258 F C -0.632 175.282 175.800 0.190 0.000 1.105 258 F CA -0.579 57.518 58.000 0.163 0.000 1.124 258 F CB 1.899 41.002 39.000 0.172 0.000 1.145 258 F HN 0.543 9.123 8.300 0.467 0.000 0.505 259 K N 1.082 121.631 120.400 0.248 0.000 2.118 259 K HA 0.614 nan 4.320 nan 0.000 0.267 259 K C -0.896 175.753 176.600 0.081 0.000 0.991 259 K CA -1.149 55.236 56.287 0.163 0.000 0.916 259 K CB 1.326 33.772 32.500 -0.090 0.000 1.041 259 K HN 0.160 8.502 8.250 0.152 0.000 0.455 260 M N 2.341 121.977 119.600 0.060 0.000 2.423 260 M HA 0.277 nan 4.480 nan 0.000 0.335 260 M C -0.586 175.698 176.300 -0.026 0.000 1.177 260 M CA -0.176 55.136 55.300 0.021 0.000 1.038 260 M CB 2.141 34.771 32.600 0.051 0.000 1.641 260 M HN -0.396 7.951 8.290 0.095 0.000 0.455 261 R N -0.974 119.493 120.500 -0.055 0.000 2.869 261 R HA 0.382 nan 4.340 nan 0.000 0.263 261 R C -1.106 175.163 176.300 -0.051 0.000 1.066 261 R CA -1.605 54.461 56.100 -0.058 0.000 0.960 261 R CB 2.145 32.390 30.300 -0.092 0.000 1.221 261 R HN 0.219 8.447 8.270 -0.070 0.000 0.474 262 T N 2.032 116.563 114.554 -0.038 0.000 2.791 262 T HA 0.351 nan 4.350 nan 0.000 0.288 262 T C -0.989 173.693 174.700 -0.030 0.000 0.999 262 T CA -0.312 61.772 62.100 -0.026 0.000 0.952 262 T CB 0.303 69.166 68.868 -0.008 0.000 0.938 262 T HN 0.167 8.385 8.240 -0.038 0.000 0.444 263 G N 4.297 113.080 108.800 -0.028 0.000 2.650 263 G HA2 0.300 nan 3.960 nan 0.000 0.310 263 G HA3 0.300 nan 3.960 nan 0.000 0.310 263 G C -1.803 173.101 174.900 0.007 0.000 1.270 263 G CA 0.349 45.437 45.100 -0.019 0.000 0.810 263 G HN 0.082 8.356 8.290 -0.026 0.000 0.493 264 K N -0.788 119.632 120.400 0.034 0.000 2.500 264 K HA 0.160 nan 4.320 nan 0.000 0.206 264 K C -0.038 176.674 176.600 0.187 0.000 1.034 264 K CA -0.101 56.232 56.287 0.076 0.000 1.179 264 K CB -0.578 31.959 32.500 0.061 0.000 0.884 264 K HN 0.324 8.592 8.250 0.030 0.000 0.493 265 S N 1.157 116.928 115.700 0.118 0.000 2.617 265 S HA 0.190 nan 4.470 nan 0.000 0.269 265 S C -0.470 174.258 174.600 0.213 0.000 1.292 265 S CA 0.488 58.780 58.200 0.153 0.000 1.010 265 S CB 0.726 63.901 63.200 -0.043 0.000 0.944 265 S HN -0.353 7.905 8.310 0.040 0.077 0.536 266 S N 0.425 116.267 115.700 0.236 0.000 2.727 266 S HA 0.312 nan 4.470 nan 0.000 0.278 266 S C -2.440 172.217 174.600 0.095 0.000 1.186 266 S CA -1.133 57.165 58.200 0.164 0.000 0.836 266 S CB 1.979 65.307 63.200 0.213 0.000 1.186 266 S HN 0.208 8.661 8.310 0.239 0.000 0.499 267 I N -0.465 120.112 120.570 0.011 0.000 2.828 267 I HA 0.690 nan 4.170 nan 0.000 0.302 267 I C -2.311 173.781 176.117 -0.042 0.000 1.101 267 I CA -2.043 59.226 61.300 -0.052 0.000 1.031 267 I CB 3.585 41.502 38.000 -0.139 0.000 1.231 267 I HN 0.043 8.266 8.210 0.022 0.000 0.427 268 M N 5.288 124.864 119.600 -0.039 0.000 2.433 268 M HA 0.350 nan 4.480 nan 0.000 0.290 268 M C -2.366 173.922 176.300 -0.020 0.000 1.173 268 M CA -0.991 54.292 55.300 -0.029 0.000 0.905 268 M CB 4.392 36.969 32.600 -0.038 0.000 1.692 268 M HN 0.821 9.096 8.290 -0.026 0.000 0.462 269 R N 3.860 124.350 120.500 -0.015 0.000 2.255 269 R HA 0.628 nan 4.340 nan 0.000 0.326 269 R C -1.387 174.906 176.300 -0.012 0.000 0.986 269 R CA -0.295 55.798 56.100 -0.012 0.000 0.847 269 R CB 1.093 31.387 30.300 -0.011 0.000 1.111 269 R HN 0.354 8.615 8.270 -0.014 0.000 0.452 270 S N 3.440 119.132 115.700 -0.013 0.000 2.535 270 S HA 0.182 nan 4.470 nan 0.000 0.272 270 S C -1.355 173.240 174.600 -0.009 0.000 1.149 270 S CA -0.771 57.423 58.200 -0.010 0.000 0.888 270 S CB 2.072 65.265 63.200 -0.012 0.000 1.110 270 S HN 0.401 8.702 8.310 -0.014 0.000 0.463 271 D N 6.237 126.636 120.400 -0.003 0.000 2.363 271 D HA 0.126 nan 4.640 nan 0.000 0.214 271 D C -0.207 176.094 176.300 0.001 0.000 1.093 271 D CA 0.000 54.000 54.000 0.000 0.000 0.837 271 D CB 0.182 40.985 40.800 0.005 0.000 0.948 271 D HN 0.365 8.734 8.370 -0.001 0.000 0.507 272 A N 1.692 124.512 122.820 0.000 0.000 2.498 272 A HA 0.122 nan 4.320 nan 0.000 0.239 272 A C -1.962 175.621 177.584 -0.000 0.000 1.068 272 A CA -1.028 51.011 52.037 0.003 0.000 0.766 272 A CB -0.387 18.617 19.000 0.007 0.000 1.003 272 A HN -0.523 7.564 8.150 -0.001 0.062 0.497 273 P HA 0.034 nan 4.420 nan 0.000 0.271 273 P C -1.426 175.874 177.300 0.000 0.000 1.216 273 P CA 0.295 63.396 63.100 0.001 0.000 0.771 273 P CB 0.294 31.997 31.700 0.004 0.000 0.864 274 I N 2.317 122.885 120.570 -0.004 0.000 2.472 274 I HA 0.386 nan 4.170 nan 0.000 0.290 274 I C -0.398 175.721 176.117 0.002 0.000 1.016 274 I CA 0.132 61.430 61.300 -0.002 0.000 1.348 274 I CB 1.251 39.244 38.000 -0.012 0.000 1.417 274 I HN 0.276 8.482 8.210 -0.007 0.000 0.521 275 D N 6.913 127.317 120.400 0.007 0.000 2.610 275 D HA 0.247 nan 4.640 nan 0.000 0.271 275 D C -2.018 174.287 176.300 0.009 0.000 1.174 275 D CA -1.866 52.139 54.000 0.008 0.000 0.949 275 D CB 4.354 45.160 40.800 0.010 0.000 1.430 275 D HN 0.402 8.778 8.370 0.011 0.000 0.467 276 T N 2.364 116.922 114.554 0.007 0.000 2.743 276 T HA 0.511 nan 4.350 nan 0.000 0.292 276 T C -0.560 174.144 174.700 0.007 0.000 0.972 276 T CA -0.810 61.294 62.100 0.006 0.000 0.967 276 T CB -0.661 68.210 68.868 0.004 0.000 0.926 276 T HN 0.098 8.342 8.240 0.007 0.000 0.459 277 c N 4.178 122.783 118.600 0.008 0.000 3.197 277 c HA 0.290 nan 4.570 nan 0.000 0.343 277 c C -2.285 171.809 174.090 0.006 0.000 1.291 277 c CA -2.054 54.280 56.329 0.008 0.000 1.191 277 c CB 2.143 44.661 42.510 0.012 0.000 1.444 277 c HN -0.065 8.316 8.230 0.009 -0.146 0.468 278 I N -1.425 119.147 120.570 0.002 0.000 2.377 278 I HA 0.536 nan 4.170 nan 0.000 0.293 278 I C -1.780 174.340 176.117 0.005 0.000 0.987 278 I CA -1.511 59.785 61.300 -0.006 0.000 1.185 278 I CB 1.831 39.821 38.000 -0.016 0.000 1.341 278 I HN -0.014 8.198 8.210 0.004 0.000 0.455 279 S N 6.462 122.169 115.700 0.012 0.000 2.562 279 S HA 0.196 nan 4.470 nan 0.000 0.274 279 S C -1.284 173.353 174.600 0.062 0.000 1.160 279 S CA -0.348 57.874 58.200 0.037 0.000 0.933 279 S CB 1.305 64.538 63.200 0.054 0.000 1.100 279 S HN 0.365 8.576 8.310 0.002 0.100 0.468 280 E N 6.208 126.452 120.200 0.072 0.000 2.170 280 E HA 0.003 nan 4.350 nan 0.000 0.191 280 E C -0.632 176.117 176.600 0.248 0.000 0.981 280 E CA 2.119 58.606 56.400 0.144 0.000 0.830 280 E CB 0.707 30.461 29.700 0.090 0.000 0.775 280 E HN 0.359 8.750 8.360 0.051 0.000 0.470 281 c N -0.677 118.014 118.600 0.152 0.000 2.273 281 c HA 0.606 nan 4.570 nan 0.000 0.328 281 c C -1.391 172.782 174.090 0.139 0.000 1.275 281 c CA -1.793 54.612 56.329 0.127 0.000 1.704 281 c CB -0.115 42.443 42.510 0.079 0.000 2.326 281 c HN -0.520 7.780 8.230 0.115 0.000 0.517 282 I N 9.447 130.113 120.570 0.159 0.000 2.474 282 I HA 0.381 nan 4.170 nan 0.000 0.294 282 I C -1.706 174.476 176.117 0.109 0.000 1.005 282 I CA -1.020 60.364 61.300 0.139 0.000 1.113 282 I CB 3.725 41.824 38.000 0.165 0.000 1.289 282 I HN 0.771 9.081 8.210 0.167 0.000 0.436 283 T N 7.158 121.759 114.554 0.077 0.000 2.893 283 T HA 0.506 nan 4.350 nan 0.000 0.291 283 T C -1.470 173.253 174.700 0.038 0.000 1.028 283 T CA -2.745 59.390 62.100 0.057 0.000 0.995 283 T CB 1.845 70.749 68.868 0.061 0.000 1.051 283 T HN -0.273 8.010 8.240 0.072 0.000 0.470 284 P HA -0.049 nan 4.420 nan 0.000 0.223 284 P C 0.062 177.370 177.300 0.014 0.000 1.144 284 P CA 1.766 64.873 63.100 0.011 0.000 0.783 284 P CB 0.149 31.849 31.700 0.000 0.000 0.771 285 N N -2.446 116.268 118.700 0.022 0.000 2.461 285 N HA -0.061 nan 4.740 nan 0.000 0.188 285 N C -0.518 175.009 175.510 0.028 0.000 1.134 285 N CA 0.162 53.227 53.050 0.025 0.000 0.878 285 N CB -0.245 38.261 38.487 0.032 0.000 0.972 285 N HN 0.103 8.476 8.380 0.025 0.022 0.456 286 G N -3.070 105.748 108.800 0.031 0.000 2.497 286 G HA2 -0.248 nan 3.960 nan 0.000 0.686 286 G HA3 -0.248 nan 3.960 nan 0.000 0.686 286 G C -0.704 174.224 174.900 0.047 0.000 1.288 286 G CA -0.773 44.348 45.100 0.034 0.000 0.899 286 G HN -0.337 7.794 8.290 0.031 0.177 0.608 287 S N 2.290 118.021 115.700 0.051 0.000 2.584 287 S HA 0.431 nan 4.470 nan 0.000 0.270 287 S C -0.554 174.079 174.600 0.054 0.000 1.346 287 S CA 1.986 60.223 58.200 0.062 0.000 1.018 287 S CB 0.695 63.933 63.200 0.064 0.000 0.899 287 S HN 0.334 8.562 8.310 0.045 0.109 0.542 288 I N -4.619 115.987 120.570 0.059 0.000 2.865 288 I HA 0.624 nan 4.170 nan 0.000 0.302 288 I C -2.695 173.449 176.117 0.046 0.000 1.140 288 I CA -3.911 57.420 61.300 0.051 0.000 1.021 288 I CB 2.888 40.923 38.000 0.058 0.000 1.233 288 I HN -0.449 7.802 8.210 0.068 0.000 0.427 289 P HA 0.162 nan 4.420 nan 0.000 0.286 289 P C -0.969 176.344 177.300 0.020 0.000 1.269 289 P CA -0.457 62.658 63.100 0.026 0.000 0.787 289 P CB 0.751 32.463 31.700 0.019 0.000 0.920 290 N N 1.915 120.624 118.700 0.015 0.000 2.378 290 N HA -0.081 nan 4.740 nan 0.000 0.243 290 N C -0.571 174.929 175.510 -0.017 0.000 1.137 290 N CA -0.026 53.025 53.050 0.001 0.000 0.862 290 N CB -1.315 37.176 38.487 0.006 0.000 1.116 290 N HN 0.315 8.706 8.380 0.017 0.000 0.499 291 D N -2.695 117.697 120.400 -0.013 0.000 2.137 291 D HA -0.193 nan 4.640 nan 0.000 0.202 291 D C 0.197 176.473 176.300 -0.041 0.000 0.970 291 D CA 1.171 55.158 54.000 -0.022 0.000 0.837 291 D CB -0.149 40.644 40.800 -0.010 0.000 0.981 291 D HN 0.132 8.405 8.370 -0.004 0.095 0.475 292 K N -0.077 120.300 120.400 -0.039 0.000 2.168 292 K HA 0.176 nan 4.320 nan 0.000 0.258 292 K C -1.119 175.395 176.600 -0.143 0.000 1.010 292 K CA -1.562 54.687 56.287 -0.063 0.000 0.929 292 K CB 0.380 32.869 32.500 -0.019 0.000 0.998 292 K HN -0.341 7.896 8.250 -0.021 0.000 0.479 293 P HA 0.090 nan 4.420 nan 0.000 0.224 293 P C -1.229 175.614 177.300 -0.761 0.000 1.157 293 P CA 1.163 63.910 63.100 -0.588 0.000 0.799 293 P CB 0.848 32.048 31.700 -0.833 0.000 0.809 294 F N -2.677 117.267 119.950 -0.011 0.000 2.593 294 F HA 0.619 nan 4.527 nan 0.000 0.320 294 F C -2.120 173.665 175.800 -0.024 0.000 1.060 294 F CA -2.071 55.914 58.000 -0.024 0.000 0.940 294 F CB 3.337 42.307 39.000 -0.049 0.000 1.268 294 F HN -0.316 7.884 8.300 -0.166 0.000 0.475 295 Q N -0.489 119.407 119.800 0.159 0.000 2.456 295 Q HA 0.605 nan 4.340 nan 0.000 0.283 295 Q C -1.865 174.141 176.000 0.010 0.000 1.084 295 Q CA -1.532 54.328 55.803 0.096 0.000 0.801 295 Q CB 3.112 31.922 28.738 0.121 0.000 1.434 295 Q HN 0.663 8.944 8.270 0.178 0.096 0.419 296 N N -0.413 118.303 118.700 0.028 0.000 2.240 296 N HA 0.292 nan 4.740 nan 0.000 0.240 296 N C 0.957 176.589 175.510 0.204 0.000 1.277 296 N CA -0.311 52.722 53.050 -0.028 0.000 0.873 296 N CB 1.773 40.212 38.487 -0.081 0.000 1.222 296 N HN 0.373 8.791 8.380 0.064 0.000 0.507 297 V N 0.989 121.034 119.914 0.218 0.000 2.273 297 V HA -0.056 nan 4.120 nan 0.000 0.242 297 V C 0.033 176.242 176.094 0.192 0.000 1.035 297 V CA 2.533 64.935 62.300 0.170 0.000 1.013 297 V CB 0.197 32.090 31.823 0.117 0.000 0.652 297 V HN 0.235 8.819 8.190 0.216 -0.265 0.452 298 N N -3.952 114.861 118.700 0.189 0.000 2.504 298 N HA 0.134 nan 4.740 nan 0.000 0.268 298 N C -1.754 173.619 175.510 -0.229 0.000 1.184 298 N CA -0.534 52.504 53.050 -0.020 0.000 0.875 298 N CB 2.453 40.930 38.487 -0.016 0.000 1.630 298 N HN -0.655 8.112 8.380 0.251 -0.237 0.486 299 K N -0.426 119.585 120.400 -0.649 0.000 2.486 299 K HA -0.093 nan 4.320 nan 0.000 0.194 299 K C 0.232 176.699 176.600 -0.222 0.000 1.033 299 K CA 0.972 56.865 56.287 -0.658 0.000 1.004 299 K CB -0.060 31.991 32.500 -0.748 0.000 0.798 299 K HN 0.300 8.213 8.250 -0.563 0.000 0.495 300 I N 2.908 123.396 120.570 -0.137 0.000 2.304 300 I HA 0.035 nan 4.170 nan 0.000 0.291 300 I C -1.659 174.460 176.117 0.003 0.000 1.018 300 I CA -0.103 61.168 61.300 -0.048 0.000 1.260 300 I CB 0.506 38.483 38.000 -0.038 0.000 1.390 300 I HN -0.311 8.077 8.210 -0.154 -0.270 0.475 301 T N 4.959 119.533 114.554 0.032 0.000 2.883 301 T HA 0.562 nan 4.350 nan 0.000 0.296 301 T C -2.232 172.532 174.700 0.105 0.000 1.117 301 T CA -2.170 59.969 62.100 0.065 0.000 1.006 301 T CB 3.015 71.916 68.868 0.055 0.000 1.191 301 T HN 0.112 8.368 8.240 0.026 0.000 0.508 302 Y N 1.338 121.623 120.300 -0.024 0.000 2.433 302 Y HA 0.311 nan 4.550 nan 0.000 0.337 302 Y C -1.620 174.224 175.900 -0.093 0.000 1.026 302 Y CA -0.214 57.846 58.100 -0.067 0.000 1.037 302 Y CB 2.834 41.242 38.460 -0.087 0.000 1.245 302 Y HN 0.412 8.785 8.280 0.154 0.000 0.443 303 G N 5.529 113.933 108.800 -0.660 0.000 2.466 303 G HA2 -0.272 nan 3.960 nan 0.000 0.316 303 G HA3 -0.272 nan 3.960 nan 0.000 0.316 303 G C -2.233 172.584 174.900 -0.139 0.000 1.270 303 G CA -0.581 44.287 45.100 -0.387 0.000 0.982 303 G HN 0.046 7.875 8.290 -0.770 0.000 0.506 304 A N 1.682 124.494 122.820 -0.014 0.000 2.671 304 A HA 0.204 nan 4.320 nan 0.000 0.306 304 A C -1.001 176.587 177.584 0.006 0.000 1.473 304 A CA 0.034 52.067 52.037 -0.008 0.000 1.155 304 A CB -0.707 18.301 19.000 0.014 0.000 1.123 304 A HN 0.117 8.308 8.150 0.067 0.000 0.545 305 c N 3.586 122.185 118.600 -0.002 0.000 2.667 305 c HA 0.381 nan 4.570 nan 0.000 0.323 305 c C -2.534 171.564 174.090 0.014 0.000 1.214 305 c CA -2.820 53.521 56.329 0.020 0.000 1.721 305 c CB 1.037 43.569 42.510 0.037 0.000 2.275 305 c HN -0.028 8.192 8.230 -0.016 0.000 0.491 306 P HA 0.052 nan 4.420 nan 0.000 0.272 306 P C -1.852 175.491 177.300 0.071 0.000 1.230 306 P CA -0.570 62.532 63.100 0.002 0.000 0.788 306 P CB 0.636 32.337 31.700 0.001 0.000 0.949 307 K N 0.844 121.303 120.400 0.097 0.000 2.349 307 K HA 0.078 nan 4.320 nan 0.000 0.288 307 K C -0.089 176.666 176.600 0.259 0.000 1.058 307 K CA -0.395 56.012 56.287 0.200 0.000 0.953 307 K CB 0.749 33.407 32.500 0.263 0.000 0.997 307 K HN 0.028 8.286 8.250 0.013 0.000 0.477 308 Y N 4.444 124.815 120.300 0.118 0.000 2.610 308 Y HA -0.015 nan 4.550 nan 0.000 0.332 308 Y C -1.113 174.833 175.900 0.076 0.000 1.201 308 Y CA 1.652 59.807 58.100 0.091 0.000 1.465 308 Y CB 0.565 39.058 38.460 0.056 0.000 1.283 308 Y HN 0.005 8.468 8.280 0.305 0.000 0.563 309 V N 6.920 126.341 119.914 -0.821 0.000 3.049 309 V HA 0.201 nan 4.120 nan 0.000 0.309 309 V C -1.116 174.559 176.094 -0.699 0.000 1.148 309 V CA -0.954 61.022 62.300 -0.540 0.000 0.990 309 V CB 3.712 35.331 31.823 -0.339 0.000 1.039 309 V HN 0.098 7.561 8.190 -1.212 0.000 0.430 310 K N 0.549 120.738 120.400 -0.351 0.000 2.155 310 K HA -0.127 nan 4.320 nan 0.000 0.203 310 K C -0.361 176.135 176.600 -0.173 0.000 1.052 310 K CA 1.437 57.602 56.287 -0.203 0.000 0.948 310 K CB 0.285 32.738 32.500 -0.080 0.000 0.728 310 K HN 0.295 8.393 8.250 -0.253 0.000 0.448 311 Q N -1.606 118.087 119.800 -0.179 0.000 2.395 311 Q HA -0.081 nan 4.340 nan 0.000 0.271 311 Q C -0.888 175.047 176.000 -0.107 0.000 1.026 311 Q CA 0.679 56.406 55.803 -0.128 0.000 0.900 311 Q CB 0.490 29.146 28.738 -0.137 0.000 1.266 311 Q HN -0.407 7.733 8.270 -0.216 0.000 0.430 312 N N -2.807 115.857 118.700 -0.061 0.000 2.220 312 N HA -0.049 nan 4.740 nan 0.000 0.195 312 N C -1.328 174.170 175.510 -0.019 0.000 1.123 312 N CA 0.123 53.150 53.050 -0.038 0.000 0.874 312 N CB 0.955 39.432 38.487 -0.016 0.000 0.995 312 N HN 0.067 8.417 8.380 -0.050 0.000 0.498 313 T N -0.393 114.147 114.554 -0.023 0.000 3.032 313 T HA 0.312 nan 4.350 nan 0.000 0.312 313 T C -2.500 172.193 174.700 -0.012 0.000 1.078 313 T CA -0.333 61.763 62.100 -0.007 0.000 1.028 313 T CB 1.232 70.099 68.868 -0.003 0.000 1.091 313 T HN -0.892 7.326 8.240 -0.035 0.000 0.457 314 L N 6.114 127.342 121.223 0.009 0.000 2.504 314 L HA 0.454 nan 4.340 nan 0.000 0.265 314 L C -1.842 175.048 176.870 0.034 0.000 0.975 314 L CA -0.176 54.671 54.840 0.010 0.000 0.864 314 L CB 3.662 45.722 42.059 0.002 0.000 1.212 314 L HN 0.733 9.354 8.230 0.027 -0.375 0.416 315 K N 3.526 123.938 120.400 0.021 0.000 2.211 315 K HA 0.525 nan 4.320 nan 0.000 0.275 315 K C -1.217 175.399 176.600 0.027 0.000 1.024 315 K CA -0.989 55.313 56.287 0.024 0.000 0.887 315 K CB 1.124 33.633 32.500 0.015 0.000 1.084 315 K HN -0.007 8.249 8.250 0.010 0.000 0.463 316 L N 5.399 126.641 121.223 0.033 0.000 2.257 316 L HA 0.130 nan 4.340 nan 0.000 0.290 316 L C -1.533 175.351 176.870 0.023 0.000 1.044 316 L CA -1.389 53.469 54.840 0.031 0.000 0.810 316 L CB 2.096 44.178 42.059 0.038 0.000 1.193 316 L HN 0.725 8.976 8.230 0.035 0.000 0.425 317 A N 6.562 129.393 122.820 0.019 0.000 2.548 317 A HA -0.104 nan 4.320 nan 0.000 0.247 317 A C -0.156 177.439 177.584 0.020 0.000 1.067 317 A CA 0.973 53.021 52.037 0.017 0.000 0.757 317 A CB 0.057 19.065 19.000 0.014 0.000 0.996 317 A HN 0.347 8.508 8.150 0.018 0.000 0.504 318 T N -1.118 113.450 114.554 0.023 0.000 3.331 318 T HA 0.310 nan 4.350 nan 0.000 0.282 318 T C -0.336 174.386 174.700 0.036 0.000 1.010 318 T CA -0.832 61.283 62.100 0.025 0.000 0.928 318 T CB -0.047 68.835 68.868 0.024 0.000 1.154 318 T HN 0.386 8.519 8.240 0.023 0.121 0.516 319 G N 1.556 110.381 108.800 0.040 0.000 2.608 319 G HA2 0.240 nan 3.960 nan 0.000 0.291 319 G HA3 0.240 nan 3.960 nan 0.000 0.291 319 G C -1.718 173.215 174.900 0.054 0.000 1.425 319 G CA 0.213 45.353 45.100 0.067 0.000 0.787 319 G HN -0.738 7.509 8.290 0.031 0.061 0.484 320 M N -2.773 116.874 119.600 0.078 0.000 2.043 320 M HA 0.086 nan 4.480 nan 0.000 0.272 320 M C -0.755 175.560 176.300 0.024 0.000 1.279 320 M CA 1.084 56.404 55.300 0.034 0.000 1.109 320 M CB 1.080 33.694 32.600 0.024 0.000 1.377 320 M HN 0.253 8.627 8.290 0.140 0.000 0.469 321 R N -1.384 119.111 120.500 -0.009 0.000 2.590 321 R HA -0.177 nan 4.340 nan 0.000 0.274 321 R C -0.831 175.485 176.300 0.026 0.000 1.061 321 R CA 0.549 56.649 56.100 -0.000 0.000 1.081 321 R CB 0.589 30.880 30.300 -0.016 0.000 0.984 321 R HN 0.154 8.399 8.270 -0.041 0.000 0.448 322 N N 4.836 123.550 118.700 0.024 0.000 2.406 322 N HA -0.059 nan 4.740 nan 0.000 0.251 322 N C -0.964 174.574 175.510 0.047 0.000 1.069 322 N CA 0.253 53.319 53.050 0.026 0.000 0.947 322 N CB 0.449 38.932 38.487 -0.006 0.000 1.111 322 N HN -0.092 8.296 8.380 0.013 0.000 0.497 323 V N 6.490 126.461 119.914 0.096 0.000 2.266 323 V HA 0.312 nan 4.120 nan 0.000 0.266 323 V C -1.294 174.830 176.094 0.049 0.000 1.036 323 V CA -3.070 59.281 62.300 0.085 0.000 0.828 323 V CB -0.308 31.602 31.823 0.145 0.000 1.081 323 V HN 0.003 8.285 8.190 0.154 0.000 0.449 324 P HA 0.133 nan 4.420 nan 0.000 0.271 324 P C -0.813 176.482 177.300 -0.008 0.000 1.218 324 P CA -0.932 62.165 63.100 -0.005 0.000 0.780 324 P CB 1.323 33.016 31.700 -0.010 0.000 0.901 325 E N 4.423 124.611 120.200 -0.019 0.000 2.232 325 E HA -0.067 nan 4.350 nan 0.000 0.296 325 E C -0.365 176.225 176.600 -0.016 0.000 1.372 325 E CA -0.707 55.680 56.400 -0.022 0.000 1.527 325 E CB -1.438 28.242 29.700 -0.033 0.000 1.424 325 E HN 0.257 8.603 8.360 -0.023 0.000 0.485 326 K N -1.416 118.977 120.400 -0.011 0.000 6.689 326 K HA -0.210 nan 4.320 nan 0.000 0.401 326 K C -2.052 174.543 176.600 -0.009 0.000 1.689 326 K CA 0.478 56.760 56.287 -0.009 0.000 0.976 326 K CB -1.278 31.217 32.500 -0.009 0.000 1.192 326 K HN -0.553 7.634 8.250 -0.009 0.058 0.408 327 Q N 1.688 121.482 119.800 -0.009 0.000 3.429 327 Q HA 0.079 nan 4.340 nan 0.000 0.190 327 Q C -2.192 173.801 176.000 -0.010 0.000 0.807 327 Q CA 0.521 56.317 55.803 -0.011 0.000 0.854 327 Q CB 0.531 29.263 28.738 -0.009 0.000 1.481 327 Q HN 0.363 8.628 8.270 -0.008 0.000 0.463 328 T N 0.000 114.547 114.554 -0.012 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 328 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 328 T HN 0.000 8.232 8.240 -0.014 0.000 0.658