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_C 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 0.844 121.244 120.400 0.000 0.000 2.354 2 D HA 0.242 nan 4.640 nan 0.000 0.238 2 D C -1.076 175.224 176.300 0.000 0.000 1.250 2 D CA 0.149 54.149 54.000 0.000 0.000 0.911 2 D CB 0.592 41.392 40.800 0.000 0.000 1.163 2 D HN 0.102 8.472 8.370 0.000 0.000 0.456 3 L N 0.289 121.512 121.223 0.000 0.000 2.472 3 L HA 0.299 nan 4.340 nan 0.000 0.256 3 L C -1.802 175.068 176.870 0.000 0.000 1.111 3 L CA -1.672 53.168 54.840 0.000 0.000 0.800 3 L CB 0.189 42.248 42.059 0.000 0.000 1.286 3 L HN 0.004 8.234 8.230 0.000 0.000 0.479 4 P HA -0.105 nan 4.420 nan 0.000 0.250 4 P C -0.442 176.858 177.300 0.000 0.000 1.161 4 P CA 0.117 63.217 63.100 0.000 0.000 0.863 4 P CB -0.778 30.922 31.700 0.000 0.000 0.827 5 G N 5.124 113.924 108.800 0.000 0.000 2.605 5 G HA2 -0.093 nan 3.960 nan 0.000 0.301 5 G HA3 -0.093 nan 3.960 nan 0.000 0.301 5 G C -0.211 174.689 174.900 0.000 0.000 0.881 5 G CA -0.491 44.609 45.100 0.000 0.000 1.553 5 G HN 0.084 8.374 8.290 0.000 0.000 0.483 6 N N 3.183 121.883 118.700 0.000 0.000 2.060 6 N HA -0.387 nan 4.740 nan 0.000 0.195 6 N C -0.048 175.462 175.510 0.000 0.000 1.028 6 N CA 1.768 54.818 53.050 0.000 0.000 0.861 6 N CB 0.053 38.540 38.487 0.000 0.000 1.029 6 N HN -0.101 8.252 8.380 0.000 0.027 0.428 7 D N -1.782 118.619 120.400 0.000 0.000 2.175 7 D HA 0.079 nan 4.640 nan 0.000 0.248 7 D C -1.270 175.030 176.300 0.000 0.000 1.047 7 D CA -0.400 53.600 54.000 0.000 0.000 0.883 7 D CB 1.485 42.285 40.800 0.000 0.000 1.180 7 D HN -0.245 8.116 8.370 0.000 0.010 0.438 8 N N 1.564 120.264 118.700 0.000 0.000 2.581 8 N HA 0.207 nan 4.740 nan 0.000 0.279 8 N C -0.955 174.555 175.510 0.000 0.000 1.124 8 N CA -0.205 52.846 53.050 0.000 0.000 0.833 8 N CB 1.310 39.797 38.487 0.000 0.000 1.338 8 N HN 0.122 8.502 8.380 0.000 0.000 0.533 9 S N 1.171 116.871 115.700 0.000 0.000 2.806 9 S HA 0.493 nan 4.470 nan 0.000 0.315 9 S C -0.646 173.954 174.600 0.000 0.000 1.127 9 S CA -0.299 57.901 58.200 0.000 0.000 0.918 9 S CB 1.025 64.225 63.200 0.000 0.000 1.240 9 S HN 0.145 8.455 8.310 0.000 0.000 0.552 10 T N -3.674 110.880 114.554 0.000 0.000 2.864 10 T HA 0.844 nan 4.350 nan 0.000 0.289 10 T C -1.589 173.111 174.700 0.000 0.000 1.082 10 T CA -1.021 61.080 62.100 0.001 0.000 1.009 10 T CB 1.970 70.838 68.868 0.001 0.000 1.234 10 T HN 0.573 8.813 8.240 0.000 0.000 0.526 11 A N -0.719 122.101 122.820 0.001 0.000 2.532 11 A HA 0.431 nan 4.320 nan 0.000 0.290 11 A C -1.194 176.391 177.584 0.001 0.000 1.143 11 A CA -0.348 51.690 52.037 0.000 0.000 0.728 11 A CB 1.523 20.523 19.000 0.001 0.000 1.317 11 A HN -0.055 8.096 8.150 0.001 0.000 0.414 12 T N 1.750 116.304 114.554 0.000 0.000 2.841 12 T HA 0.249 nan 4.350 nan 0.000 0.285 12 T C -1.201 173.500 174.700 0.001 0.000 0.991 12 T CA 0.252 62.353 62.100 0.001 0.000 0.966 12 T CB 0.907 69.775 68.868 0.000 0.000 0.962 12 T HN -0.113 8.127 8.240 0.000 0.000 0.438 13 L N 5.191 126.414 121.223 0.001 0.000 2.362 13 L HA 0.341 nan 4.340 nan 0.000 0.275 13 L C -0.700 176.171 176.870 0.002 0.000 0.998 13 L CA -0.026 54.815 54.840 0.002 0.000 0.820 13 L CB 1.591 43.652 42.059 0.002 0.000 1.270 13 L HN 0.101 8.332 8.230 0.002 0.000 0.415 14 C N 4.148 123.449 119.300 0.002 0.000 2.441 14 C HA 0.316 nan 4.460 nan 0.000 0.318 14 C C -0.549 174.444 174.990 0.004 0.000 1.222 14 C CA -0.748 58.271 59.018 0.002 0.000 1.474 14 C CB 1.261 29.000 27.740 -0.001 0.000 2.125 14 C HN 0.200 8.430 8.230 0.000 0.000 0.479 15 L N 2.894 124.123 121.223 0.011 0.000 2.343 15 L HA 0.319 nan 4.340 nan 0.000 0.275 15 L C 0.404 177.287 176.870 0.022 0.000 1.056 15 L CA 0.242 55.092 54.840 0.017 0.000 0.804 15 L CB 0.870 42.944 42.059 0.024 0.000 1.203 15 L HN 0.377 8.614 8.230 0.013 0.000 0.440 16 G N 0.022 108.836 108.800 0.024 0.000 2.663 16 G HA2 0.137 nan 3.960 nan 0.000 0.299 16 G HA3 0.137 nan 3.960 nan 0.000 0.299 16 G C -2.145 172.785 174.900 0.050 0.000 1.372 16 G CA -0.161 44.941 45.100 0.004 0.000 0.781 16 G HN 0.153 8.457 8.290 0.024 0.000 0.491 17 H N -2.545 116.545 119.070 0.033 0.000 2.949 17 H HA 0.440 nan 4.556 nan 0.000 0.356 17 H C -1.231 174.170 175.328 0.121 0.000 1.212 17 H CA -0.856 55.220 56.048 0.046 0.000 1.136 17 H CB 0.974 30.766 29.762 0.051 0.000 1.869 17 H HN 0.430 8.423 8.280 -0.478 0.000 0.556 18 H N 0.260 119.387 119.070 0.095 0.000 2.598 18 H HA 0.139 nan 4.556 nan 0.000 0.371 18 H C -1.665 173.704 175.328 0.068 0.000 1.468 18 H CA -0.696 55.372 56.048 0.034 0.000 1.454 18 H CB 0.683 30.472 29.762 0.046 0.000 1.579 18 H HN 0.374 8.797 8.280 0.239 0.000 0.611 19 A N -2.190 120.602 122.820 -0.046 0.000 2.612 19 A HA 0.251 nan 4.320 nan 0.000 0.293 19 A C -2.221 175.252 177.584 -0.185 0.000 1.075 19 A CA -0.567 51.398 52.037 -0.120 0.000 0.680 19 A CB 2.566 21.545 19.000 -0.035 0.000 1.279 19 A HN -0.005 8.125 8.150 -0.033 0.000 0.411 20 V N -4.133 115.683 119.914 -0.164 0.000 2.864 20 V HA 0.568 nan 4.120 nan 0.000 0.314 20 V C -1.607 174.447 176.094 -0.067 0.000 1.073 20 V CA -3.360 58.866 62.300 -0.124 0.000 0.956 20 V CB 0.714 32.457 31.823 -0.133 0.000 1.023 20 V HN 0.547 9.064 8.190 -0.129 -0.405 0.435 21 P HA -0.061 nan 4.420 nan 0.000 0.216 21 P C -0.826 176.459 177.300 -0.025 0.000 1.153 21 P CA 2.137 65.219 63.100 -0.030 0.000 0.844 21 P CB 0.179 31.865 31.700 -0.023 0.000 0.787 22 N N -0.805 117.879 118.700 -0.027 0.000 2.227 22 N HA -0.106 nan 4.740 nan 0.000 0.203 22 N C 0.184 175.681 175.510 -0.022 0.000 1.037 22 N CA 0.506 53.544 53.050 -0.020 0.000 1.005 22 N CB -0.176 38.300 38.487 -0.017 0.000 1.214 22 N HN 0.062 8.395 8.380 -0.033 0.027 0.527 23 G N 0.508 109.294 108.800 -0.024 0.000 2.675 23 G HA2 -0.310 nan 3.960 nan 0.000 0.686 23 G HA3 -0.310 nan 3.960 nan 0.000 0.686 23 G C -1.783 173.111 174.900 -0.010 0.000 1.215 23 G CA -0.463 44.625 45.100 -0.020 0.000 0.777 23 G HN -0.059 8.217 8.290 -0.025 0.000 0.638 24 T N 2.187 116.738 114.554 -0.006 0.000 2.893 24 T HA 0.365 nan 4.350 nan 0.000 0.293 24 T C -0.728 173.972 174.700 0.000 0.000 1.027 24 T CA -0.623 61.476 62.100 -0.001 0.000 0.988 24 T CB 2.827 71.696 68.868 0.002 0.000 1.043 24 T HN 0.331 8.568 8.240 -0.006 0.000 0.461 25 L N 5.468 126.691 121.223 0.000 0.000 2.305 25 L HA 0.770 nan 4.340 nan 0.000 0.281 25 L C -0.798 176.072 176.870 0.001 0.000 1.085 25 L CA 0.051 54.891 54.840 0.000 0.000 0.813 25 L CB 0.706 42.764 42.059 -0.001 0.000 1.157 25 L HN 0.295 8.525 8.230 -0.000 0.000 0.436 26 V N -3.442 116.473 119.914 0.001 0.000 3.074 26 V HA 0.669 nan 4.120 nan 0.000 0.314 26 V C -1.772 174.321 176.094 -0.001 0.000 1.117 26 V CA -3.729 58.572 62.300 0.002 0.000 1.014 26 V CB 3.138 34.964 31.823 0.005 0.000 1.057 26 V HN 0.768 8.959 8.190 0.001 0.000 0.438 27 K N 0.519 120.917 120.400 -0.003 0.000 2.087 27 K HA 0.672 nan 4.320 nan 0.000 0.255 27 K C -0.279 176.319 176.600 -0.004 0.000 0.988 27 K CA -0.171 56.113 56.287 -0.006 0.000 0.915 27 K CB 1.494 33.988 32.500 -0.011 0.000 1.043 27 K HN 0.348 8.596 8.250 -0.002 0.000 0.457 28 T N 1.298 115.849 114.554 -0.005 0.000 2.804 28 T HA 0.317 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 -1.075 61.023 62.100 -0.004 0.000 1.011 28 T CB 1.956 70.822 68.868 -0.003 0.000 1.291 28 T HN 0.403 8.639 8.240 -0.007 0.000 0.523 29 I N 1.001 121.569 120.570 -0.005 0.000 2.286 29 I HA -0.070 nan 4.170 nan 0.000 0.245 29 I C 1.456 177.570 176.117 -0.005 0.000 1.104 29 I CA 2.098 63.394 61.300 -0.005 0.000 1.397 29 I CB -0.726 37.271 38.000 -0.004 0.000 1.072 29 I HN 0.245 8.453 8.210 -0.003 0.000 0.417 30 T N -5.601 108.950 114.554 -0.005 0.000 3.044 30 T HA 0.121 nan 4.350 nan 0.000 0.250 30 T C -0.526 174.171 174.700 -0.004 0.000 1.081 30 T CA 0.416 62.514 62.100 -0.004 0.000 1.040 30 T CB 0.303 69.169 68.868 -0.003 0.000 0.962 30 T HN -0.149 8.089 8.240 -0.004 0.000 0.506 31 D N 0.170 120.567 120.400 -0.004 0.000 2.547 31 D HA 0.234 nan 4.640 nan 0.000 0.231 31 D C -0.953 175.344 176.300 -0.005 0.000 1.099 31 D CA -1.031 52.967 54.000 -0.004 0.000 0.901 31 D CB 3.175 43.973 40.800 -0.003 0.000 1.478 31 D HN -0.515 7.852 8.370 -0.005 0.000 0.471 32 D N -1.878 118.519 120.400 -0.006 0.000 2.469 32 D HA 0.095 nan 4.640 nan 0.000 0.213 32 D C -0.895 175.402 176.300 -0.006 0.000 1.135 32 D CA 0.185 54.181 54.000 -0.007 0.000 0.834 32 D CB 1.090 41.885 40.800 -0.009 0.000 1.009 32 D HN 0.101 8.468 8.370 -0.005 0.000 0.507 33 Q N -0.560 119.238 119.800 -0.004 0.000 2.444 33 Q HA 0.323 nan 4.340 nan 0.000 0.251 33 Q C -1.869 174.130 176.000 -0.002 0.000 0.939 33 Q CA -0.714 55.087 55.803 -0.003 0.000 0.740 33 Q CB 3.019 31.755 28.738 -0.003 0.000 1.308 33 Q HN -0.354 7.914 8.270 -0.004 0.000 0.461 34 I N 2.729 123.299 120.570 -0.001 0.000 2.646 34 I HA 0.310 nan 4.170 nan 0.000 0.299 34 I C -2.548 173.569 176.117 0.001 0.000 1.036 34 I CA -2.071 59.229 61.300 0.000 0.000 1.074 34 I CB 3.916 41.916 38.000 -0.000 0.000 1.258 34 I HN 0.710 8.919 8.210 -0.001 0.000 0.430 35 E N 6.645 126.846 120.200 0.002 0.000 2.174 35 E HA 0.608 nan 4.350 nan 0.000 0.282 35 E C -1.303 175.299 176.600 0.003 0.000 0.992 35 E CA -0.956 55.446 56.400 0.002 0.000 0.803 35 E CB 1.785 31.486 29.700 0.001 0.000 1.090 35 E HN 0.102 8.464 8.360 0.003 0.000 0.396 36 V N 1.070 120.986 119.914 0.003 0.000 3.019 36 V HA 0.777 nan 4.120 nan 0.000 0.317 36 V C 0.160 176.254 176.094 -0.000 0.000 1.094 36 V CA -3.018 59.286 62.300 0.006 0.000 1.000 36 V CB 2.359 34.189 31.823 0.011 0.000 1.060 36 V HN 0.693 8.885 8.190 0.002 0.000 0.443 37 T N 3.025 117.579 114.554 -0.000 0.000 2.699 37 T HA -0.356 nan 4.350 nan 0.000 0.268 37 T C -0.770 173.924 174.700 -0.011 0.000 1.036 37 T CA 4.955 67.037 62.100 -0.029 0.000 1.147 37 T CB 0.075 68.938 68.868 -0.008 0.000 0.862 37 T HN 0.567 8.817 8.240 0.018 0.000 0.446 38 N N -3.465 115.243 118.700 0.014 0.000 2.859 38 N HA 0.079 nan 4.740 nan 0.000 0.250 38 N C -2.444 173.077 175.510 0.018 0.000 1.341 38 N CA -0.486 52.574 53.050 0.016 0.000 0.881 38 N CB 2.810 41.314 38.487 0.029 0.000 1.516 38 N HN -0.527 7.841 8.380 0.020 0.024 0.503 39 A N -0.784 122.045 122.820 0.016 0.000 2.588 39 A HA 0.579 nan 4.320 nan 0.000 0.290 39 A C -2.345 175.250 177.584 0.017 0.000 1.136 39 A CA -0.810 51.237 52.037 0.017 0.000 0.681 39 A CB 3.239 22.247 19.000 0.014 0.000 1.282 39 A HN 0.159 8.317 8.150 0.014 0.000 0.421 40 T N -1.174 113.391 114.554 0.019 0.000 2.912 40 T HA 0.280 nan 4.350 nan 0.000 0.299 40 T C -2.436 172.278 174.700 0.024 0.000 1.052 40 T CA -0.838 61.273 62.100 0.019 0.000 0.996 40 T CB 2.994 71.872 68.868 0.016 0.000 1.070 40 T HN 0.260 8.513 8.240 0.021 0.000 0.465 41 E N 5.814 126.028 120.200 0.024 0.000 2.259 41 E HA 0.407 nan 4.350 nan 0.000 0.281 41 E C -0.954 175.672 176.600 0.043 0.000 1.027 41 E CA -0.751 55.668 56.400 0.032 0.000 0.838 41 E CB 0.528 30.244 29.700 0.026 0.000 1.066 41 E HN 0.275 8.647 8.360 0.019 0.000 0.401 42 L N 4.877 126.145 121.223 0.074 0.000 2.616 42 L HA 0.241 nan 4.340 nan 0.000 0.229 42 L C -1.187 175.774 176.870 0.151 0.000 1.110 42 L CA 0.094 54.999 54.840 0.108 0.000 0.884 42 L CB 1.152 43.326 42.059 0.193 0.000 1.115 42 L HN 0.631 8.906 8.230 0.076 0.000 0.481 43 V N -0.937 119.046 119.914 0.116 0.000 2.347 43 V HA 0.173 nan 4.120 nan 0.000 0.280 43 V C -1.292 174.838 176.094 0.061 0.000 1.021 43 V CA -1.853 60.511 62.300 0.107 0.000 0.847 43 V CB 0.050 31.909 31.823 0.060 0.000 0.990 43 V HN -0.639 7.865 8.190 0.081 -0.265 0.444 44 Q N 7.981 127.816 119.800 0.058 0.000 2.293 44 Q HA 0.066 nan 4.340 nan 0.000 0.263 44 Q C -0.195 175.834 176.000 0.048 0.000 1.002 44 Q CA -0.515 55.315 55.803 0.045 0.000 0.910 44 Q CB 0.791 29.556 28.738 0.044 0.000 1.185 44 Q HN 0.670 8.881 8.270 0.072 0.102 0.401 45 S N 4.722 120.446 115.700 0.041 0.000 2.819 45 S HA 0.161 nan 4.470 nan 0.000 0.249 45 S C -1.158 173.467 174.600 0.043 0.000 1.030 45 S CA -0.735 57.490 58.200 0.042 0.000 1.052 45 S CB 0.561 63.779 63.200 0.029 0.000 1.017 45 S HN 0.295 8.626 8.310 0.035 0.000 0.576 46 S N 0.085 115.811 115.700 0.042 0.000 2.540 46 S HA 0.237 nan 4.470 nan 0.000 0.275 46 S C -1.361 173.263 174.600 0.040 0.000 1.123 46 S CA -0.596 57.627 58.200 0.038 0.000 0.907 46 S CB 2.165 65.383 63.200 0.030 0.000 1.081 46 S HN -0.700 7.635 8.310 0.041 0.000 0.476 47 S N 2.776 118.500 115.700 0.039 0.000 2.690 47 S HA 0.412 nan 4.470 nan 0.000 0.291 47 S C 1.119 175.738 174.600 0.031 0.000 1.138 47 S CA -1.449 56.774 58.200 0.038 0.000 1.013 47 S CB 1.601 64.825 63.200 0.040 0.000 1.053 47 S HN -0.052 8.279 8.310 0.037 0.000 0.539 48 T N -0.356 114.216 114.554 0.030 0.000 2.904 48 T HA 0.019 nan 4.350 nan 0.000 0.267 48 T C 1.408 176.122 174.700 0.023 0.000 1.059 48 T CA 0.542 62.657 62.100 0.025 0.000 1.137 48 T CB 0.511 69.394 68.868 0.025 0.000 0.879 48 T HN 0.342 8.602 8.240 0.034 0.000 0.467 49 G N 1.985 110.799 108.800 0.024 0.000 2.195 49 G HA2 -0.331 nan 3.960 nan 0.000 0.224 49 G HA3 -0.331 nan 3.960 nan 0.000 0.224 49 G C -1.363 173.548 174.900 0.019 0.000 0.990 49 G CA -0.414 44.698 45.100 0.021 0.000 0.639 49 G HN -0.221 8.069 8.290 0.028 0.018 0.514 50 K N -0.328 120.084 120.400 0.021 0.000 2.375 50 K HA 0.365 nan 4.320 nan 0.000 0.249 50 K C -1.328 175.286 176.600 0.024 0.000 0.942 50 K CA -1.596 54.702 56.287 0.018 0.000 0.806 50 K CB 3.390 35.900 32.500 0.016 0.000 1.227 50 K HN -0.369 7.837 8.250 0.024 0.059 0.430 51 I N 3.418 124.000 120.570 0.021 0.000 2.322 51 I HA 0.067 nan 4.170 nan 0.000 0.292 51 I C -0.748 175.388 176.117 0.032 0.000 1.060 51 I CA -0.739 60.579 61.300 0.030 0.000 1.309 51 I CB 0.122 38.131 38.000 0.016 0.000 1.415 51 I HN 0.548 8.766 8.210 0.014 0.000 0.492 52 c N 9.324 127.950 118.600 0.044 0.000 2.653 52 c HA -0.128 nan 4.570 nan 0.000 0.421 52 c C 0.481 174.596 174.090 0.042 0.000 1.334 52 c CA 0.590 56.942 56.329 0.037 0.000 1.885 52 c CB -1.103 41.430 42.510 0.038 0.000 2.645 52 c HN 0.221 8.484 8.230 0.054 0.000 0.601 53 N N 3.113 121.829 118.700 0.027 0.000 2.413 53 N HA -0.238 nan 4.740 nan 0.000 0.207 53 N C -0.715 174.809 175.510 0.023 0.000 1.206 53 N CA -0.182 52.884 53.050 0.027 0.000 0.832 53 N CB 0.098 38.593 38.487 0.015 0.000 1.037 53 N HN 0.644 9.036 8.380 0.020 0.000 0.467 54 N N -1.618 117.091 118.700 0.015 0.000 2.516 54 N HA 0.262 nan 4.740 nan 0.000 0.268 54 N C -2.457 173.013 175.510 -0.067 0.000 1.096 54 N CA -1.392 51.644 53.050 -0.022 0.000 0.954 54 N CB 3.339 41.817 38.487 -0.016 0.000 1.676 54 N HN -0.859 7.434 8.380 0.026 0.103 0.490 55 P HA 0.012 nan 4.420 nan 0.000 0.245 55 P C -0.754 176.394 177.300 -0.253 0.000 1.206 55 P CA 0.854 63.819 63.100 -0.225 0.000 0.781 55 P CB 0.314 31.859 31.700 -0.258 0.000 0.994 56 H N -1.356 117.771 119.070 0.095 0.000 2.505 56 H HA 0.136 nan 4.556 nan 0.000 0.355 56 H C -0.817 174.559 175.328 0.080 0.000 1.179 56 H CA -0.897 55.225 56.048 0.124 0.000 1.343 56 H CB 1.217 31.107 29.762 0.214 0.000 1.501 56 H HN -0.107 8.012 8.280 -0.188 0.048 0.569 57 R N 2.357 122.977 120.500 0.200 0.000 2.308 57 R HA 0.086 nan 4.340 nan 0.000 0.325 57 R C -0.720 175.656 176.300 0.126 0.000 1.161 57 R CA -0.668 55.512 56.100 0.133 0.000 1.022 57 R CB -0.388 29.987 30.300 0.124 0.000 1.091 57 R HN 0.155 8.933 8.270 0.238 -0.365 0.497 58 I N 6.388 127.005 120.570 0.078 0.000 2.416 58 I HA 0.054 nan 4.170 nan 0.000 0.288 58 I C -1.095 175.018 176.117 -0.007 0.000 1.051 58 I CA 0.353 61.664 61.300 0.020 0.000 1.375 58 I CB 0.802 38.801 38.000 -0.000 0.000 1.407 58 I HN 0.020 8.272 8.210 0.070 0.000 0.516 59 L N 9.866 131.041 121.223 -0.079 0.000 2.294 59 L HA 0.333 nan 4.340 nan 0.000 0.283 59 L C -2.323 174.299 176.870 -0.414 0.000 1.015 59 L CA -1.436 53.300 54.840 -0.174 0.000 0.831 59 L CB 2.758 44.718 42.059 -0.165 0.000 1.217 59 L HN 0.717 8.882 8.230 -0.107 0.000 0.420 60 D N 6.608 126.860 120.400 -0.247 0.000 2.317 60 D HA 0.197 nan 4.640 nan 0.000 0.252 60 D C 0.569 176.700 176.300 -0.283 0.000 1.174 60 D CA -0.443 53.407 54.000 -0.251 0.000 0.866 60 D CB 1.303 42.041 40.800 -0.104 0.000 1.127 60 D HN 0.332 8.625 8.370 -0.128 0.000 0.467 61 G N 4.244 112.747 108.800 -0.495 0.000 2.744 61 G HA2 -0.073 nan 3.960 nan 0.000 0.211 61 G HA3 -0.073 nan 3.960 nan 0.000 0.211 61 G C 0.399 175.294 174.900 -0.009 0.000 1.143 61 G CA -0.013 44.794 45.100 -0.488 0.000 0.788 61 G HN 0.409 8.421 8.290 -0.463 0.000 0.534 62 I N -0.130 120.462 120.570 0.037 0.000 4.906 62 I HA -0.684 nan 4.170 nan 0.000 0.038 62 I C -1.203 174.972 176.117 0.096 0.000 0.635 62 I CA 2.207 63.560 61.300 0.089 0.000 0.218 62 I CB -1.981 36.103 38.000 0.141 0.000 0.325 62 I HN 0.160 8.616 8.210 -0.033 -0.266 0.150 63 D N 0.200 120.686 120.400 0.143 0.000 2.615 63 D HA 0.103 nan 4.640 nan 0.000 0.236 63 D C -1.034 175.276 176.300 0.016 0.000 1.233 63 D CA -1.400 52.687 54.000 0.145 0.000 0.829 63 D CB -0.911 40.077 40.800 0.314 0.000 1.024 63 D HN -0.104 8.374 8.370 0.180 0.000 0.490 64 c N -0.562 118.006 118.600 -0.054 0.000 2.417 64 c HA 0.569 nan 4.570 nan 0.000 0.324 64 c C -0.108 173.903 174.090 -0.131 0.000 1.240 64 c CA -0.796 55.415 56.329 -0.197 0.000 1.632 64 c CB 2.181 44.513 42.510 -0.296 0.000 2.241 64 c HN -0.144 7.891 8.230 -0.004 0.194 0.499 65 T N 0.076 114.560 114.554 -0.117 0.000 2.816 65 T HA 0.320 nan 4.350 nan 0.000 0.282 65 T C 0.777 175.299 174.700 -0.296 0.000 0.993 65 T CA -1.367 60.668 62.100 -0.107 0.000 0.994 65 T CB 1.440 70.290 68.868 -0.030 0.000 1.025 65 T HN 0.243 8.415 8.240 -0.113 0.000 0.529 66 L N 0.698 121.583 121.223 -0.563 0.000 2.017 66 L HA -0.179 nan 4.340 nan 0.000 0.208 66 L C 1.184 177.698 176.870 -0.593 0.000 1.073 66 L CA 3.297 57.547 54.840 -0.983 0.000 0.745 66 L CB 0.035 41.354 42.059 -1.234 0.000 0.894 66 L HN 0.142 8.406 8.230 -0.472 -0.317 0.432 67 I N -1.912 118.396 120.570 -0.437 0.000 2.208 67 I HA -0.517 nan 4.170 nan 0.000 0.245 67 I C 2.049 177.993 176.117 -0.289 0.000 1.097 67 I CA 2.785 63.857 61.300 -0.380 0.000 1.363 67 I CB -1.544 36.253 38.000 -0.338 0.000 1.051 67 I HN -0.135 7.849 8.210 -0.377 0.000 0.413 68 D N -0.226 120.068 120.400 -0.177 0.000 2.144 68 D HA -0.255 nan 4.640 nan 0.000 0.200 68 D C 2.386 178.586 176.300 -0.166 0.000 0.978 68 D CA 3.581 57.502 54.000 -0.132 0.000 0.833 68 D CB -0.458 40.301 40.800 -0.069 0.000 0.961 68 D HN -0.594 7.701 8.370 -0.125 0.000 0.470 69 A N -0.274 122.406 122.820 -0.234 0.000 1.940 69 A HA -0.231 nan 4.320 nan 0.000 0.219 69 A C 1.595 179.118 177.584 -0.102 0.000 1.176 69 A CA 2.925 54.861 52.037 -0.168 0.000 0.631 69 A CB -0.472 18.328 19.000 -0.333 0.000 0.814 69 A HN -0.381 7.590 8.150 -0.298 0.000 0.446 70 L N -1.925 119.165 121.223 -0.221 0.000 1.988 70 L HA -0.239 nan 4.340 nan 0.000 0.207 70 L C 1.468 178.256 176.870 -0.137 0.000 1.071 70 L CA 2.903 57.593 54.840 -0.249 0.000 0.744 70 L CB 0.069 41.845 42.059 -0.471 0.000 0.893 70 L HN -0.466 7.477 8.230 -0.310 0.102 0.433 71 L N -5.099 115.982 121.223 -0.237 0.000 2.131 71 L HA -0.289 nan 4.340 nan 0.000 0.210 71 L C 0.861 177.709 176.870 -0.038 0.000 1.092 71 L CA 1.920 56.600 54.840 -0.267 0.000 0.759 71 L CB 0.464 42.114 42.059 -0.682 0.000 0.903 71 L HN 0.135 8.185 8.230 -0.301 0.000 0.435 72 G N -5.269 103.547 108.800 0.028 0.000 2.288 72 G HA2 -0.457 nan 3.960 nan 0.000 0.205 72 G HA3 -0.457 nan 3.960 nan 0.000 0.205 72 G C -1.605 173.360 174.900 0.109 0.000 1.071 72 G CA -0.695 44.445 45.100 0.067 0.000 0.788 72 G HN -0.059 8.196 8.290 -0.028 0.019 0.491 73 D N 1.897 122.368 120.400 0.117 0.000 2.533 73 D HA 0.059 nan 4.640 nan 0.000 0.236 73 D C -0.228 176.067 176.300 -0.008 0.000 1.137 73 D CA -0.901 53.109 54.000 0.018 0.000 0.867 73 D CB 0.917 41.739 40.800 0.037 0.000 1.170 73 D HN -0.615 7.809 8.370 0.091 0.000 0.474 74 P HA -0.311 nan 4.420 nan 0.000 0.217 74 P C 1.140 178.490 177.300 0.084 0.000 1.158 74 P CA 2.681 65.806 63.100 0.041 0.000 0.887 74 P CB -0.017 31.710 31.700 0.046 0.000 0.792 75 H N -4.401 114.675 119.070 0.010 0.000 2.559 75 H HA -0.010 nan 4.556 nan 0.000 0.273 75 H C 0.719 176.069 175.328 0.037 0.000 1.000 75 H CA 2.354 58.414 56.048 0.021 0.000 1.195 75 H CB -0.681 29.087 29.762 0.010 0.000 1.368 75 H HN -0.027 8.676 8.280 0.238 -0.280 0.592 76 c N 0.359 118.839 118.600 -0.200 0.000 2.778 76 c HA 0.298 nan 4.570 nan 0.000 0.294 76 c C 0.311 174.468 174.090 0.113 0.000 1.331 76 c CA -1.048 55.254 56.329 -0.044 0.000 1.741 76 c CB -0.791 41.645 42.510 -0.122 0.000 2.106 76 c HN 0.048 8.011 8.230 -0.135 0.185 0.603 77 D N 2.148 122.571 120.400 0.040 0.000 2.350 77 D HA -0.140 nan 4.640 nan 0.000 0.216 77 D C 1.609 177.910 176.300 0.001 0.000 0.968 77 D CA 3.260 57.283 54.000 0.039 0.000 0.894 77 D CB -0.396 40.419 40.800 0.026 0.000 0.909 77 D HN 0.057 8.278 8.370 0.023 0.162 0.520 78 V N -1.528 118.330 119.914 -0.095 0.000 2.568 78 V HA -0.288 nan 4.120 nan 0.000 0.253 78 V C 1.549 177.447 176.094 -0.327 0.000 1.072 78 V CA 2.554 64.685 62.300 -0.283 0.000 1.084 78 V CB -0.758 30.729 31.823 -0.559 0.000 0.676 78 V HN -0.255 7.843 8.190 -0.071 0.050 0.469 79 F N -3.501 116.458 119.950 0.015 0.000 2.692 79 F HA 0.157 nan 4.527 nan 0.000 0.303 79 F C -0.105 175.752 175.800 0.095 0.000 1.114 79 F CA -0.331 57.705 58.000 0.060 0.000 1.361 79 F CB -0.419 38.623 39.000 0.070 0.000 1.063 79 F HN -0.423 7.922 8.300 0.156 0.049 0.550 80 Q N 0.125 120.031 119.800 0.178 0.000 2.337 80 Q HA -0.270 nan 4.340 nan 0.000 0.270 80 Q C 0.076 176.175 176.000 0.165 0.000 1.002 80 Q CA 1.443 57.343 55.803 0.162 0.000 0.888 80 Q CB -0.030 28.763 28.738 0.092 0.000 1.222 80 Q HN -0.637 7.626 8.270 0.099 0.067 0.400 81 N N -1.404 117.414 118.700 0.197 0.000 2.753 81 N HA -0.452 nan 4.740 nan 0.000 0.251 81 N C -0.992 174.624 175.510 0.176 0.000 1.097 81 N CA 1.407 54.555 53.050 0.163 0.000 0.786 81 N CB -1.134 37.411 38.487 0.097 0.000 1.137 81 N HN 0.588 9.111 8.380 0.239 0.000 0.566 82 E N -1.732 118.629 120.200 0.268 0.000 2.369 82 E HA 0.135 nan 4.350 nan 0.000 0.255 82 E C -1.056 175.748 176.600 0.340 0.000 1.172 82 E CA -0.730 55.858 56.400 0.313 0.000 0.932 82 E CB 1.873 31.832 29.700 0.432 0.000 1.040 82 E HN -0.472 8.021 8.360 0.312 0.054 0.454 83 T N -4.295 110.450 114.554 0.317 0.000 2.864 83 T HA 0.874 nan 4.350 nan 0.000 0.299 83 T C -1.509 173.381 174.700 0.317 0.000 1.166 83 T CA -1.711 60.452 62.100 0.106 0.000 1.007 83 T CB 2.267 71.106 68.868 -0.049 0.000 1.219 83 T HN -0.157 8.274 8.240 0.318 0.000 0.506 84 W N -2.570 118.776 121.300 0.076 0.000 3.153 84 W HA 0.391 nan 4.660 nan 0.000 0.316 84 W C -1.941 174.605 176.519 0.045 0.000 1.255 84 W CA -0.375 57.006 57.345 0.060 0.000 1.192 84 W CB 1.282 30.796 29.460 0.089 0.000 1.400 84 W HN -0.170 7.651 8.180 -0.599 0.000 0.568 85 D N -0.623 119.917 120.400 0.232 0.000 2.323 85 D HA 0.203 nan 4.640 nan 0.000 0.218 85 D C -0.950 175.412 176.300 0.103 0.000 0.973 85 D CA 2.405 56.507 54.000 0.171 0.000 0.890 85 D CB 2.374 43.310 40.800 0.227 0.000 1.011 85 D HN 0.364 8.768 8.370 0.243 0.112 0.499 86 L N -2.560 118.706 121.223 0.071 0.000 2.439 86 L HA 0.403 nan 4.340 nan 0.000 0.270 86 L C -2.804 174.049 176.870 -0.028 0.000 0.972 86 L CA -0.183 54.565 54.840 -0.154 0.000 0.836 86 L CB 3.051 44.807 42.059 -0.506 0.000 1.255 86 L HN -0.475 7.847 8.230 0.153 0.000 0.404 87 F N 8.921 128.662 119.950 -0.348 0.000 2.404 87 F HA 0.473 nan 4.527 nan 0.000 0.358 87 F C -1.903 173.681 175.800 -0.360 0.000 1.120 87 F CA -1.678 55.973 58.000 -0.581 0.000 1.144 87 F CB 1.799 40.103 39.000 -1.160 0.000 1.133 87 F HN 0.225 8.511 8.300 -0.023 0.000 0.495 88 V N 9.345 129.085 119.914 -0.290 0.000 2.385 88 V HA 0.149 nan 4.120 nan 0.000 0.269 88 V C -1.306 174.723 176.094 -0.107 0.000 1.043 88 V CA -0.754 61.458 62.300 -0.147 0.000 0.906 88 V CB -0.286 31.445 31.823 -0.152 0.000 0.995 88 V HN 0.783 8.650 8.190 -0.538 0.000 0.467 89 E N 8.475 128.692 120.200 0.028 0.000 2.227 89 E HA 0.256 nan 4.350 nan 0.000 0.282 89 E C -1.319 175.282 176.600 0.002 0.000 1.015 89 E CA -0.702 55.725 56.400 0.046 0.000 0.823 89 E CB 2.053 31.780 29.700 0.045 0.000 1.081 89 E HN 0.567 8.942 8.360 0.026 0.000 0.396 90 R N 2.763 123.265 120.500 0.003 0.000 2.536 90 R HA 0.310 nan 4.340 nan 0.000 0.279 90 R C 1.719 178.036 176.300 0.027 0.000 1.001 90 R CA -2.403 53.703 56.100 0.011 0.000 1.027 90 R CB 1.024 31.335 30.300 0.019 0.000 1.096 90 R HN 0.531 8.805 8.270 0.007 0.000 0.502 91 S N 4.079 119.794 115.700 0.025 0.000 2.447 91 S HA -0.189 nan 4.470 nan 0.000 0.233 91 S C 0.769 175.399 174.600 0.050 0.000 1.006 91 S CA 3.045 61.262 58.200 0.028 0.000 0.957 91 S CB -0.222 62.989 63.200 0.018 0.000 0.773 91 S HN 0.649 9.328 8.310 0.018 -0.358 0.507 92 K N -0.861 119.580 120.400 0.068 0.000 2.459 92 K HA 0.063 nan 4.320 nan 0.000 0.193 92 K C -0.109 176.606 176.600 0.191 0.000 1.030 92 K CA -1.107 55.246 56.287 0.109 0.000 1.026 92 K CB -0.317 32.246 32.500 0.104 0.000 0.809 92 K HN -0.105 8.127 8.250 0.057 0.052 0.504 93 A N 0.607 123.516 122.820 0.148 0.000 2.520 93 A HA -0.033 nan 4.320 nan 0.000 0.235 93 A C -1.265 176.455 177.584 0.227 0.000 1.065 93 A CA 0.893 53.020 52.037 0.150 0.000 0.764 93 A CB 0.550 19.585 19.000 0.058 0.000 1.002 93 A HN -0.568 7.567 8.150 0.097 0.073 0.502 94 F N 0.813 120.847 119.950 0.140 0.000 2.613 94 F HA 0.318 nan 4.527 nan 0.000 0.310 94 F C -2.109 173.819 175.800 0.212 0.000 1.085 94 F CA -1.998 56.064 58.000 0.104 0.000 0.945 94 F CB 2.694 41.704 39.000 0.018 0.000 1.298 94 F HN -0.059 8.129 8.300 -0.188 0.000 0.455 95 S N -0.379 115.457 115.700 0.226 0.000 2.608 95 S HA 0.098 nan 4.470 nan 0.000 0.291 95 S C -1.567 173.207 174.600 0.289 0.000 1.146 95 S CA -0.323 58.012 58.200 0.226 0.000 1.043 95 S CB 1.477 64.833 63.200 0.260 0.000 1.037 95 S HN -0.126 8.336 8.310 0.252 0.000 0.520 96 N N 1.949 120.794 118.700 0.242 0.000 2.635 96 N HA 0.094 nan 4.740 nan 0.000 0.252 96 N C -2.614 172.958 175.510 0.103 0.000 1.589 96 N CA 0.394 53.565 53.050 0.202 0.000 0.828 96 N CB 0.664 39.312 38.487 0.268 0.000 1.403 96 N HN 0.318 9.207 8.380 0.245 -0.362 0.518 97 c N -2.075 116.558 118.600 0.055 0.000 3.221 97 c HA 0.278 nan 4.570 nan 0.000 0.371 97 c C -1.735 172.336 174.090 -0.032 0.000 2.951 97 c CA -1.777 54.489 56.329 -0.106 0.000 1.273 97 c CB 2.790 45.040 42.510 -0.434 0.000 3.371 97 c HN -0.343 7.963 8.230 0.128 0.000 0.457 98 Y N 2.625 122.804 120.300 -0.202 0.000 2.717 98 Y HA 0.021 nan 4.550 nan 0.000 0.330 98 Y C -1.739 174.293 175.900 0.221 0.000 1.217 98 Y CA -0.981 57.148 58.100 0.048 0.000 1.506 98 Y CB -0.026 38.500 38.460 0.109 0.000 1.268 98 Y HN 0.079 8.142 8.280 -0.362 0.000 0.561 99 P HA -0.029 nan 4.420 nan 0.000 0.267 99 P C -2.391 175.139 177.300 0.383 0.000 1.209 99 P CA 0.253 63.467 63.100 0.191 0.000 0.763 99 P CB -0.012 31.680 31.700 -0.013 0.000 0.816 100 Y N 0.452 120.857 120.300 0.176 0.000 2.634 100 Y HA 0.711 nan 4.550 nan 0.000 0.340 100 Y C -2.095 173.830 175.900 0.042 0.000 1.058 100 Y CA -2.306 55.863 58.100 0.116 0.000 1.081 100 Y CB 3.086 41.567 38.460 0.036 0.000 1.295 100 Y HN -0.212 8.080 8.280 0.020 0.000 0.487 101 D N -2.740 117.670 120.400 0.017 0.000 2.661 101 D HA 0.113 nan 4.640 nan 0.000 0.228 101 D C -2.245 174.064 176.300 0.016 0.000 1.183 101 D CA -1.436 52.499 54.000 -0.108 0.000 0.844 101 D CB 3.728 44.474 40.800 -0.090 0.000 1.555 101 D HN 0.303 8.768 8.370 0.158 0.000 0.453 102 V N 0.452 120.383 119.914 0.029 0.000 2.326 102 V HA 0.348 nan 4.120 nan 0.000 0.281 102 V C -0.715 175.346 176.094 -0.055 0.000 1.015 102 V CA -2.972 59.322 62.300 -0.010 0.000 0.823 102 V CB 1.116 33.014 31.823 0.126 0.000 1.009 102 V HN 0.352 8.546 8.190 0.007 0.000 0.436 103 P HA -0.210 nan 4.420 nan 0.000 0.216 103 P C -0.453 176.836 177.300 -0.018 0.000 1.167 103 P CA 2.369 65.402 63.100 -0.112 0.000 0.914 103 P CB 0.408 31.994 31.700 -0.190 0.000 0.793 104 D N -4.087 116.323 120.400 0.017 0.000 2.736 104 D HA 0.150 nan 4.640 nan 0.000 0.293 104 D C -0.104 176.252 176.300 0.092 0.000 1.241 104 D CA -2.252 51.797 54.000 0.082 0.000 0.965 104 D CB -0.663 40.214 40.800 0.128 0.000 0.992 104 D HN -0.274 8.088 8.370 -0.013 0.000 0.510 105 Y N 5.421 125.692 120.300 -0.049 0.000 2.139 105 Y HA -0.594 nan 4.550 nan 0.000 0.282 105 Y C 0.013 175.862 175.900 -0.084 0.000 1.179 105 Y CA 4.190 62.246 58.100 -0.075 0.000 1.161 105 Y CB 0.232 38.642 38.460 -0.083 0.000 0.970 105 Y HN -0.409 7.926 8.280 0.176 0.051 0.511 106 A N -3.372 119.539 122.820 0.152 0.000 1.902 106 A HA -0.383 nan 4.320 nan 0.000 0.217 106 A C 2.212 179.768 177.584 -0.048 0.000 1.181 106 A CA 3.164 55.238 52.037 0.060 0.000 0.623 106 A CB -1.351 17.690 19.000 0.067 0.000 0.818 106 A HN 0.452 8.680 8.150 0.175 0.027 0.443 107 S N -0.092 115.591 115.700 -0.028 0.000 2.387 107 S HA -0.215 nan 4.470 nan 0.000 0.226 107 S C 1.790 176.229 174.600 -0.269 0.000 1.026 107 S CA 3.458 61.613 58.200 -0.075 0.000 0.972 107 S CB 0.049 63.289 63.200 0.067 0.000 0.814 107 S HN -0.599 8.018 8.310 0.032 -0.287 0.477 108 L N 2.205 123.219 121.223 -0.349 0.000 2.017 108 L HA -0.307 nan 4.340 nan 0.000 0.208 108 L C 0.782 177.338 176.870 -0.525 0.000 1.073 108 L CA 2.961 57.441 54.840 -0.599 0.000 0.745 108 L CB -0.378 41.363 42.059 -0.529 0.000 0.894 108 L HN -0.354 7.757 8.230 -0.199 0.000 0.432 109 R N -1.626 118.567 120.500 -0.511 0.000 2.105 109 R HA -0.475 nan 4.340 nan 0.000 0.239 109 R C 2.207 178.320 176.300 -0.312 0.000 1.135 109 R CA 3.714 59.538 56.100 -0.460 0.000 0.967 109 R CB -0.344 29.704 30.300 -0.420 0.000 0.861 109 R HN 0.436 8.382 8.270 -0.540 0.000 0.442 110 S N -0.383 115.173 115.700 -0.240 0.000 2.345 110 S HA -0.253 nan 4.470 nan 0.000 0.220 110 S C 1.854 176.349 174.600 -0.175 0.000 1.031 110 S CA 3.227 61.330 58.200 -0.162 0.000 0.996 110 S CB -0.128 63.003 63.200 -0.115 0.000 0.882 110 S HN -0.637 7.441 8.310 -0.240 0.088 0.445 111 L N 0.922 121.988 121.223 -0.260 0.000 2.042 111 L HA -0.338 nan 4.340 nan 0.000 0.210 111 L C 2.004 178.728 176.870 -0.243 0.000 1.076 111 L CA 3.047 57.715 54.840 -0.286 0.000 0.749 111 L CB 0.094 41.854 42.059 -0.498 0.000 0.893 111 L HN 0.052 8.094 8.230 -0.313 0.000 0.432 112 V N -1.878 117.869 119.914 -0.279 0.000 2.323 112 V HA -0.401 nan 4.120 nan 0.000 0.244 112 V C 1.604 177.697 176.094 -0.001 0.000 1.041 112 V CA 3.926 66.111 62.300 -0.191 0.000 1.025 112 V CB -1.081 30.566 31.823 -0.293 0.000 0.656 112 V HN -0.156 7.821 8.190 -0.355 0.000 0.451 113 A N -0.820 121.983 122.820 -0.028 0.000 1.917 113 A HA -0.363 nan 4.320 nan 0.000 0.219 113 A C 2.075 179.785 177.584 0.209 0.000 1.182 113 A CA 3.563 55.677 52.037 0.129 0.000 0.633 113 A CB -0.610 18.372 19.000 -0.030 0.000 0.819 113 A HN 0.069 8.065 8.150 -0.156 0.061 0.448 114 S N -4.592 111.140 115.700 0.053 0.000 2.528 114 S HA -0.134 nan 4.470 nan 0.000 0.219 114 S C 1.748 176.323 174.600 -0.040 0.000 0.985 114 S CA 2.423 60.643 58.200 0.033 0.000 0.914 114 S CB -0.128 63.079 63.200 0.011 0.000 0.776 114 S HN 0.115 8.419 8.310 -0.010 0.000 0.526 115 S N 2.049 117.704 115.700 -0.076 0.000 2.368 115 S HA -0.213 nan 4.470 nan 0.000 0.224 115 S C 1.300 175.735 174.600 -0.275 0.000 1.029 115 S CA 1.672 59.791 58.200 -0.133 0.000 0.988 115 S CB -0.102 63.027 63.200 -0.118 0.000 0.838 115 S HN -0.757 7.416 8.310 -0.057 0.102 0.462 116 G N 0.609 109.136 108.800 -0.456 0.000 2.136 116 G HA2 -0.329 nan 3.960 nan 0.000 0.242 116 G HA3 -0.329 nan 3.960 nan 0.000 0.242 116 G C -2.092 171.972 174.900 -1.393 0.000 0.989 116 G CA 0.642 45.017 45.100 -1.208 0.000 0.682 116 G HN -0.196 7.964 8.290 -0.216 0.000 0.522 117 T N -1.600 112.453 114.554 -0.835 0.000 2.956 117 T HA 0.477 nan 4.350 nan 0.000 0.312 117 T C -1.628 173.050 174.700 -0.037 0.000 1.151 117 T CA -0.670 61.177 62.100 -0.421 0.000 1.024 117 T CB 1.859 70.593 68.868 -0.224 0.000 1.140 117 T HN -0.585 7.331 8.240 -0.539 0.000 0.473 118 L N 4.185 125.525 121.223 0.195 0.000 2.910 118 L HA 0.356 nan 4.340 nan 0.000 0.252 118 L C -0.515 176.598 176.870 0.405 0.000 1.195 118 L CA -1.066 54.019 54.840 0.408 0.000 1.003 118 L CB 0.814 43.137 42.059 0.440 0.000 1.328 118 L HN 0.713 9.043 8.230 0.167 0.000 0.540 119 E N 0.934 121.264 120.200 0.217 0.000 2.606 119 E HA -0.299 nan 4.350 nan 0.000 0.248 119 E C -1.687 174.941 176.600 0.047 0.000 1.005 119 E CA 1.299 57.758 56.400 0.098 0.000 0.946 119 E CB -0.024 29.672 29.700 -0.006 0.000 0.928 119 E HN -0.703 7.670 8.360 0.141 0.071 0.494 120 F N 6.940 126.752 119.950 -0.230 0.000 2.495 120 F HA 0.577 nan 4.527 nan 0.000 0.327 120 F C -1.403 174.149 175.800 -0.413 0.000 1.103 120 F CA -1.199 56.508 58.000 -0.488 0.000 0.949 120 F CB 2.644 41.315 39.000 -0.549 0.000 1.142 120 F HN -0.252 8.382 8.300 0.083 -0.285 0.457 121 I N 7.438 127.262 120.570 -1.244 0.000 2.378 121 I HA 0.258 nan 4.170 nan 0.000 0.291 121 I C -1.095 174.399 176.117 -1.040 0.000 0.992 121 I CA -2.159 58.552 61.300 -0.982 0.000 1.154 121 I CB 1.957 39.208 38.000 -1.248 0.000 1.315 121 I HN 0.917 8.071 8.210 -1.760 0.000 0.448 122 T N 7.853 122.141 114.554 -0.444 0.000 2.889 122 T HA 0.232 nan 4.350 nan 0.000 0.291 122 T C -0.984 173.677 174.700 -0.066 0.000 0.995 122 T CA -0.572 61.431 62.100 -0.162 0.000 1.092 122 T CB 0.576 69.493 68.868 0.082 0.000 0.954 122 T HN 0.217 8.291 8.240 -0.277 0.000 0.506 123 E N 4.603 124.857 120.200 0.089 0.000 2.299 123 E HA 0.312 nan 4.350 nan 0.000 0.265 123 E C -0.096 176.541 176.600 0.061 0.000 0.911 123 E CA -1.495 54.932 56.400 0.045 0.000 0.789 123 E CB 3.225 32.931 29.700 0.010 0.000 1.246 123 E HN 0.383 8.885 8.360 0.237 0.000 0.427 124 G N 1.588 110.339 108.800 -0.083 0.000 3.343 124 G HA2 0.159 nan 3.960 nan 0.000 0.264 124 G HA3 0.159 nan 3.960 nan 0.000 0.264 124 G C -0.836 173.973 174.900 -0.151 0.000 0.884 124 G CA -0.470 44.599 45.100 -0.053 0.000 1.916 124 G HN 0.504 8.711 8.290 -0.139 0.000 0.618 125 F N 2.469 122.392 119.950 -0.044 0.000 2.484 125 F HA -0.103 nan 4.527 nan 0.000 0.360 125 F C -0.069 175.442 175.800 -0.482 0.000 1.101 125 F CA 0.772 58.594 58.000 -0.297 0.000 1.251 125 F CB 0.981 39.859 39.000 -0.203 0.000 1.132 125 F HN -0.632 7.856 8.300 0.382 0.041 0.570 126 T N 5.500 119.771 114.554 -0.472 0.000 2.788 126 T HA 0.168 nan 4.350 nan 0.000 0.296 126 T C -0.764 173.632 174.700 -0.507 0.000 1.009 126 T CA -0.465 61.423 62.100 -0.354 0.000 0.949 126 T CB 0.242 68.993 68.868 -0.195 0.000 0.946 126 T HN 0.087 8.029 8.240 -0.497 0.000 0.453 127 W N 6.993 128.326 121.300 0.055 0.000 2.316 127 W HA 0.164 nan 4.660 nan 0.000 0.339 127 W C -0.062 176.438 176.519 -0.032 0.000 1.002 127 W CA -1.592 55.757 57.345 0.006 0.000 1.465 127 W CB -0.140 29.320 29.460 -0.000 0.000 1.300 127 W HN 0.392 8.589 8.180 0.028 0.000 0.378 128 T N -0.192 114.406 114.554 0.074 0.000 2.780 128 T HA 0.272 nan 4.350 nan 0.000 0.294 128 T C 0.639 175.343 174.700 0.005 0.000 0.949 128 T CA -0.453 61.664 62.100 0.029 0.000 1.074 128 T CB -0.174 68.691 68.868 -0.006 0.000 0.910 128 T HN 0.264 8.522 8.240 0.030 0.000 0.501 129 G N 4.102 112.898 108.800 -0.008 0.000 2.179 129 G HA2 -0.318 nan 3.960 nan 0.000 0.220 129 G HA3 -0.318 nan 3.960 nan 0.000 0.220 129 G C -2.252 172.593 174.900 -0.092 0.000 0.990 129 G CA 0.112 45.187 45.100 -0.041 0.000 0.646 129 G HN 0.529 8.824 8.290 0.008 0.000 0.517 130 V N -5.975 113.887 119.914 -0.088 0.000 3.001 130 V HA 0.744 nan 4.120 nan 0.000 0.314 130 V C -0.720 175.343 176.094 -0.052 0.000 1.099 130 V CA -3.226 58.993 62.300 -0.134 0.000 0.989 130 V CB 2.184 33.841 31.823 -0.277 0.000 1.040 130 V HN -0.865 7.274 8.190 -0.023 0.037 0.434 131 T N 5.059 119.578 114.554 -0.059 0.000 2.749 131 T HA 0.296 nan 4.350 nan 0.000 0.295 131 T C -0.629 174.026 174.700 -0.074 0.000 0.936 131 T CA 0.097 62.160 62.100 -0.061 0.000 1.060 131 T CB 0.080 68.893 68.868 -0.092 0.000 0.904 131 T HN 0.472 8.573 8.240 -0.061 0.102 0.500 132 Q N 5.002 124.780 119.800 -0.037 0.000 2.237 132 Q HA 0.309 nan 4.340 nan 0.000 0.219 132 Q C 0.114 176.080 176.000 -0.057 0.000 0.999 132 Q CA -0.045 55.739 55.803 -0.030 0.000 0.959 132 Q CB 1.148 29.920 28.738 0.055 0.000 1.173 132 Q HN 0.371 8.634 8.270 -0.011 0.000 0.527 133 N N -4.481 114.201 118.700 -0.030 0.000 2.741 133 N HA -0.308 nan 4.740 nan 0.000 0.250 133 N C -0.097 175.355 175.510 -0.096 0.000 1.115 133 N CA 0.979 54.020 53.050 -0.016 0.000 0.724 133 N CB -1.109 37.386 38.487 0.012 0.000 1.090 133 N HN 0.379 9.089 8.380 -0.016 -0.340 0.558 134 G N -0.818 107.841 108.800 -0.234 0.000 2.484 134 G HA2 -0.147 nan 3.960 nan 0.000 0.235 134 G HA3 -0.147 nan 3.960 nan 0.000 0.235 134 G C -0.856 173.869 174.900 -0.292 0.000 1.282 134 G CA 0.249 45.065 45.100 -0.472 0.000 0.857 134 G HN -0.384 7.737 8.290 -0.222 0.035 0.571 135 G N -0.395 108.270 108.800 -0.226 0.000 2.866 135 G HA2 0.531 nan 3.960 nan 0.000 0.289 135 G HA3 0.531 nan 3.960 nan 0.000 0.289 135 G C -2.487 172.524 174.900 0.186 0.000 1.396 135 G CA -0.696 44.466 45.100 0.104 0.000 0.848 135 G HN -0.405 7.676 8.290 -0.348 0.000 0.515 136 S N -3.549 112.359 115.700 0.347 0.000 2.579 136 S HA 0.328 nan 4.470 nan 0.000 0.272 136 S C -0.606 174.116 174.600 0.204 0.000 1.141 136 S CA -1.778 56.631 58.200 0.349 0.000 0.843 136 S CB 1.861 65.466 63.200 0.675 0.000 1.122 136 S HN 0.201 8.682 8.310 0.352 0.041 0.468 137 N N 2.829 121.607 118.700 0.129 0.000 2.494 137 N HA -0.057 nan 4.740 nan 0.000 0.182 137 N C 0.525 176.062 175.510 0.045 0.000 1.076 137 N CA 1.482 54.575 53.050 0.071 0.000 0.908 137 N CB -0.228 38.284 38.487 0.042 0.000 0.967 137 N HN 0.513 8.971 8.380 0.131 0.000 0.449 138 A N -2.102 120.738 122.820 0.034 0.000 2.206 138 A HA -0.006 nan 4.320 nan 0.000 0.211 138 A C -0.489 177.098 177.584 0.006 0.000 1.158 138 A CA 0.899 52.918 52.037 -0.029 0.000 0.761 138 A CB 0.098 19.008 19.000 -0.151 0.000 0.801 138 A HN -0.300 7.865 8.150 0.070 0.027 0.473 139 c N -1.663 116.973 118.600 0.061 0.000 3.276 139 c HA 0.267 nan 4.570 nan 0.000 0.226 139 c C -1.677 172.439 174.090 0.044 0.000 1.502 139 c CA -1.830 54.507 56.329 0.014 0.000 1.488 139 c CB -1.601 40.894 42.510 -0.025 0.000 2.014 139 c HN -0.658 7.458 8.230 0.114 0.182 0.492 140 K N 2.232 122.658 120.400 0.043 0.000 2.436 140 K HA -0.199 nan 4.320 nan 0.000 0.282 140 K C -0.756 175.872 176.600 0.048 0.000 1.044 140 K CA 0.567 56.883 56.287 0.048 0.000 1.028 140 K CB 0.089 32.614 32.500 0.041 0.000 0.919 140 K HN -0.102 8.169 8.250 0.035 0.000 0.474 141 R N 7.652 128.183 120.500 0.052 0.000 2.275 141 R HA 0.079 nan 4.340 nan 0.000 0.326 141 R C -0.146 176.181 176.300 0.045 0.000 0.973 141 R CA -1.062 55.068 56.100 0.049 0.000 0.854 141 R CB 0.736 31.069 30.300 0.054 0.000 1.156 141 R HN -0.247 7.961 8.270 0.057 0.096 0.487 142 G N 8.217 117.043 108.800 0.043 0.000 2.556 142 G HA2 -0.343 nan 3.960 nan 0.000 0.283 142 G HA3 -0.343 nan 3.960 nan 0.000 0.283 142 G C -1.714 173.206 174.900 0.033 0.000 1.177 142 G CA 0.280 45.402 45.100 0.037 0.000 0.978 142 G HN 0.120 8.438 8.290 0.047 0.000 0.554 143 P HA 0.032 nan 4.420 nan 0.000 0.224 143 P C -0.549 176.767 177.300 0.027 0.000 1.157 143 P CA 0.494 63.609 63.100 0.025 0.000 0.799 143 P CB 0.673 32.385 31.700 0.021 0.000 0.809 144 G N -1.230 107.588 108.800 0.030 0.000 2.543 144 G HA2 0.081 nan 3.960 nan 0.000 0.290 144 G HA3 0.081 nan 3.960 nan 0.000 0.290 144 G C -0.628 174.297 174.900 0.042 0.000 1.310 144 G CA -1.582 43.537 45.100 0.031 0.000 1.025 144 G HN -0.662 7.603 8.290 0.032 0.045 0.502 145 S N -0.219 115.508 115.700 0.044 0.000 2.596 145 S HA 0.266 nan 4.470 nan 0.000 0.260 145 S C 0.042 174.693 174.600 0.085 0.000 1.336 145 S CA 1.448 59.688 58.200 0.066 0.000 0.993 145 S CB 0.500 63.734 63.200 0.057 0.000 0.923 145 S HN 0.159 8.489 8.310 0.033 0.000 0.567 146 G N -0.684 108.195 108.800 0.132 0.000 2.554 146 G HA2 0.253 nan 3.960 nan 0.000 0.306 146 G HA3 0.253 nan 3.960 nan 0.000 0.306 146 G C -3.215 171.860 174.900 0.292 0.000 1.320 146 G CA 0.462 45.658 45.100 0.159 0.000 0.800 146 G HN 0.375 8.759 8.290 0.156 0.000 0.481 147 F N -2.513 117.438 119.950 0.002 0.000 3.090 147 F HA 0.413 nan 4.527 nan 0.000 0.324 147 F C -2.084 173.632 175.800 -0.140 0.000 1.189 147 F CA -2.396 55.569 58.000 -0.058 0.000 0.907 147 F CB 3.761 42.842 39.000 0.135 0.000 1.445 147 F HN -0.200 8.222 8.300 0.203 0.000 0.500 148 F N 0.883 120.599 119.950 -0.391 0.000 2.538 148 F HA -0.042 nan 4.527 nan 0.000 0.371 148 F C 1.420 177.194 175.800 -0.044 0.000 1.087 148 F CA 0.748 58.594 58.000 -0.257 0.000 1.250 148 F CB -0.074 38.665 39.000 -0.435 0.000 1.110 148 F HN 0.062 7.595 8.300 -1.279 0.000 0.570 149 S N 5.552 121.314 115.700 0.103 0.000 2.400 149 S HA -0.396 nan 4.470 nan 0.000 0.232 149 S C 1.479 176.080 174.600 0.001 0.000 1.025 149 S CA 2.897 61.132 58.200 0.059 0.000 0.993 149 S CB -0.043 63.164 63.200 0.011 0.000 0.808 149 S HN 0.729 8.963 8.310 0.083 0.126 0.478 150 R N -0.519 119.944 120.500 -0.061 0.000 2.388 150 R HA 0.185 nan 4.340 nan 0.000 0.247 150 R C -1.714 174.598 176.300 0.020 0.000 0.931 150 R CA -0.708 55.249 56.100 -0.238 0.000 1.082 150 R CB 0.084 30.129 30.300 -0.425 0.000 1.135 150 R HN -0.539 7.706 8.270 -0.002 0.023 0.525 151 L N -2.796 118.524 121.223 0.161 0.000 2.309 151 L HA 0.502 nan 4.340 nan 0.000 0.261 151 L C -2.498 174.563 176.870 0.318 0.000 1.021 151 L CA -1.441 53.547 54.840 0.245 0.000 0.823 151 L CB 3.982 46.193 42.059 0.253 0.000 1.366 151 L HN -0.511 7.773 8.230 0.200 0.066 0.423 152 N N -0.763 118.073 118.700 0.227 0.000 2.549 152 N HA 0.253 nan 4.740 nan 0.000 0.281 152 N C -2.217 173.326 175.510 0.055 0.000 1.084 152 N CA -0.814 52.318 53.050 0.136 0.000 0.862 152 N CB 2.045 40.567 38.487 0.058 0.000 1.333 152 N HN 0.232 8.714 8.380 0.169 0.000 0.523 153 W N 6.907 128.064 121.300 -0.237 0.000 2.437 153 W HA 0.251 nan 4.660 nan 0.000 0.312 153 W C -1.982 174.389 176.519 -0.247 0.000 1.242 153 W CA -1.960 55.170 57.345 -0.358 0.000 1.340 153 W CB 0.136 29.116 29.460 -0.800 0.000 1.327 153 W HN 0.384 8.606 8.180 0.070 0.000 0.476 154 L N 8.582 129.903 121.223 0.164 0.000 2.307 154 L HA 0.553 nan 4.340 nan 0.000 0.282 154 L C -1.079 175.943 176.870 0.254 0.000 1.051 154 L CA -0.636 54.237 54.840 0.056 0.000 0.804 154 L CB 0.493 42.513 42.059 -0.065 0.000 1.197 154 L HN -0.394 7.988 8.230 0.254 0.000 0.431 155 T N -2.141 112.457 114.554 0.074 0.000 2.864 155 T HA 0.667 nan 4.350 nan 0.000 0.289 155 T C -0.855 173.919 174.700 0.123 0.000 1.082 155 T CA -2.143 60.000 62.100 0.072 0.000 1.009 155 T CB 3.092 71.789 68.868 -0.285 0.000 1.234 155 T HN 0.512 8.723 8.240 -0.047 0.000 0.526 156 K N -0.134 120.348 120.400 0.138 0.000 2.336 156 K HA 0.098 nan 4.320 nan 0.000 0.262 156 K C -0.409 176.196 176.600 0.009 0.000 0.992 156 K CA 0.374 56.739 56.287 0.129 0.000 0.927 156 K CB 0.359 32.925 32.500 0.110 0.000 0.956 156 K HN 0.051 8.326 8.250 0.042 0.000 0.495 157 S N 1.939 117.640 115.700 0.001 0.000 2.438 157 S HA 0.140 nan 4.470 nan 0.000 0.316 157 S C 0.148 174.746 174.600 -0.004 0.000 1.084 157 S CA -1.232 56.958 58.200 -0.016 0.000 1.107 157 S CB 0.521 63.707 63.200 -0.023 0.000 0.981 157 S HN -0.174 8.143 8.310 0.012 0.000 0.466 158 G N 8.253 117.046 108.800 -0.011 0.000 2.846 158 G HA2 -0.443 nan 3.960 nan 0.000 0.317 158 G HA3 -0.443 nan 3.960 nan 0.000 0.317 158 G C -0.088 174.814 174.900 0.003 0.000 1.210 158 G CA 1.848 46.945 45.100 -0.006 0.000 0.972 158 G HN 0.524 8.800 8.290 -0.022 0.000 0.567 159 S N 3.652 119.361 115.700 0.014 0.000 2.730 159 S HA 0.240 nan 4.470 nan 0.000 0.244 159 S C -0.937 173.690 174.600 0.045 0.000 1.022 159 S CA -0.347 57.867 58.200 0.023 0.000 1.014 159 S CB 1.766 64.977 63.200 0.018 0.000 0.963 159 S HN -0.134 8.184 8.310 0.014 0.000 0.540 160 T N 1.111 115.700 114.554 0.057 0.000 2.956 160 T HA 0.343 nan 4.350 nan 0.000 0.312 160 T C -3.095 171.690 174.700 0.142 0.000 1.151 160 T CA -0.375 61.779 62.100 0.090 0.000 1.024 160 T CB 2.768 71.672 68.868 0.060 0.000 1.140 160 T HN -0.433 7.833 8.240 0.043 0.000 0.473 161 Y N 3.975 124.303 120.300 0.046 0.000 2.338 161 Y HA 0.401 nan 4.550 nan 0.000 0.328 161 Y C -2.566 173.370 175.900 0.059 0.000 0.965 161 Y CA -3.707 54.432 58.100 0.065 0.000 1.208 161 Y CB 1.922 40.442 38.460 0.100 0.000 1.132 161 Y HN 0.330 8.763 8.280 0.254 0.000 0.469 162 P HA 0.037 nan 4.420 nan 0.000 0.277 162 P C -1.687 175.712 177.300 0.165 0.000 1.276 162 P CA -0.920 62.230 63.100 0.084 0.000 0.788 162 P CB 1.022 32.722 31.700 -0.001 0.000 1.114 163 V N -0.843 119.142 119.914 0.119 0.000 2.389 163 V HA -0.018 nan 4.120 nan 0.000 0.264 163 V C -0.075 176.078 176.094 0.098 0.000 1.049 163 V CA -0.208 62.169 62.300 0.128 0.000 0.932 163 V CB -0.472 31.399 31.823 0.081 0.000 1.011 163 V HN -0.031 8.209 8.190 0.082 0.000 0.475 164 L N 8.753 130.058 121.223 0.135 0.000 2.380 164 L HA 0.119 nan 4.340 nan 0.000 0.273 164 L C -0.697 176.240 176.870 0.111 0.000 1.138 164 L CA 0.018 54.944 54.840 0.143 0.000 0.832 164 L CB 0.958 43.174 42.059 0.262 0.000 1.124 164 L HN 0.696 9.047 8.230 0.203 0.000 0.454 165 N N 3.205 121.944 118.700 0.065 0.000 2.710 165 N HA 0.163 nan 4.740 nan 0.000 0.244 165 N C -1.268 174.233 175.510 -0.016 0.000 1.321 165 N CA -0.089 52.975 53.050 0.023 0.000 0.758 165 N CB 0.854 39.344 38.487 0.006 0.000 1.284 165 N HN -0.042 8.368 8.380 0.049 0.000 0.530 166 V N -0.212 119.690 119.914 -0.019 0.000 2.994 166 V HA 0.743 nan 4.120 nan 0.000 0.318 166 V C -2.429 173.636 176.094 -0.048 0.000 1.085 166 V CA -2.668 59.579 62.300 -0.087 0.000 0.998 166 V CB 3.921 35.610 31.823 -0.223 0.000 1.063 166 V HN 0.399 8.607 8.190 0.030 0.000 0.447 167 T N 1.942 116.450 114.554 -0.078 0.000 2.916 167 T HA 0.538 nan 4.350 nan 0.000 0.305 167 T C -1.886 172.737 174.700 -0.128 0.000 1.119 167 T CA 0.121 62.176 62.100 -0.074 0.000 1.008 167 T CB 1.421 70.243 68.868 -0.076 0.000 1.129 167 T HN -0.109 8.056 8.240 -0.125 0.000 0.480 168 M N 6.077 125.609 119.600 -0.112 0.000 2.122 168 M HA 0.604 nan 4.480 nan 0.000 0.269 168 M C -2.908 173.348 176.300 -0.073 0.000 0.954 168 M CA -2.681 52.523 55.300 -0.160 0.000 0.998 168 M CB 3.966 36.429 32.600 -0.228 0.000 1.755 168 M HN 0.593 8.838 8.290 -0.076 0.000 0.459 169 P HA 0.203 nan 4.420 nan 0.000 0.275 169 P C -1.782 175.479 177.300 -0.066 0.000 1.227 169 P CA -0.549 62.513 63.100 -0.063 0.000 0.781 169 P CB 0.520 32.176 31.700 -0.074 0.000 0.906 170 N N 2.118 120.774 118.700 -0.074 0.000 2.558 170 N HA 0.086 nan 4.740 nan 0.000 0.233 170 N C -0.292 175.117 175.510 -0.169 0.000 1.038 170 N CA -1.319 51.646 53.050 -0.141 0.000 0.934 170 N CB 0.417 38.824 38.487 -0.132 0.000 1.175 170 N HN 0.240 8.585 8.380 -0.059 0.000 0.512 171 N N 4.655 123.242 118.700 -0.187 0.000 2.236 171 N HA 0.015 nan 4.740 nan 0.000 0.196 171 N C -0.249 175.131 175.510 -0.216 0.000 1.114 171 N CA 0.398 53.351 53.050 -0.162 0.000 0.859 171 N CB 1.477 39.896 38.487 -0.113 0.000 0.982 171 N HN 0.303 8.563 8.380 -0.201 0.000 0.493 172 D N 0.392 120.567 120.400 -0.375 0.000 2.478 172 D HA 0.129 nan 4.640 nan 0.000 0.269 172 D C -1.092 174.916 176.300 -0.488 0.000 1.232 172 D CA -0.210 53.476 54.000 -0.523 0.000 1.059 172 D CB 0.804 40.933 40.800 -1.118 0.000 1.104 172 D HN -0.519 7.732 8.370 -0.433 -0.140 0.566 173 N N -1.602 116.832 118.700 -0.443 0.000 2.389 173 N HA 0.074 nan 4.740 nan 0.000 0.260 173 N C -1.557 173.903 175.510 -0.083 0.000 1.191 173 N CA -0.231 52.707 53.050 -0.187 0.000 0.885 173 N CB -0.244 38.220 38.487 -0.039 0.000 1.162 173 N HN 0.254 8.361 8.380 -0.455 0.000 0.512 174 F N -3.638 116.289 119.950 -0.038 0.000 2.629 174 F HA 0.218 nan 4.527 nan 0.000 0.316 174 F C -1.857 173.909 175.800 -0.056 0.000 1.081 174 F CA -2.093 55.887 58.000 -0.033 0.000 0.954 174 F CB 2.023 41.011 39.000 -0.020 0.000 1.337 174 F HN -0.833 6.834 8.300 -0.942 0.068 0.474 175 D N 0.387 120.929 120.400 0.237 0.000 2.341 175 D HA 0.122 nan 4.640 nan 0.000 0.245 175 D C -0.856 175.556 176.300 0.186 0.000 1.106 175 D CA 0.055 54.139 54.000 0.140 0.000 0.905 175 D CB 1.143 42.016 40.800 0.123 0.000 1.202 175 D HN 0.047 8.562 8.370 0.242 0.000 0.426 176 K N -0.063 120.369 120.400 0.053 0.000 2.323 176 K HA 0.681 nan 4.320 nan 0.000 0.259 176 K C -1.414 175.214 176.600 0.047 0.000 0.947 176 K CA -1.269 54.978 56.287 -0.068 0.000 0.819 176 K CB 2.751 34.981 32.500 -0.449 0.000 1.109 176 K HN 0.320 8.601 8.250 0.053 0.000 0.429 177 L N 5.458 126.760 121.223 0.131 0.000 2.264 177 L HA 0.492 nan 4.340 nan 0.000 0.289 177 L C -2.132 174.903 176.870 0.274 0.000 1.044 177 L CA -0.894 54.096 54.840 0.250 0.000 0.807 177 L CB 1.671 43.872 42.059 0.236 0.000 1.192 177 L HN 0.450 8.795 8.230 0.191 0.000 0.425 178 Y N 7.203 127.797 120.300 0.489 0.000 2.328 178 Y HA 0.281 nan 4.550 nan 0.000 0.337 178 Y C -1.125 175.104 175.900 0.547 0.000 0.966 178 Y CA -1.239 57.188 58.100 0.546 0.000 1.136 178 Y CB 2.068 40.834 38.460 0.510 0.000 1.170 178 Y HN 1.045 9.705 8.280 0.633 0.000 0.470 179 I N 4.967 125.916 120.570 0.631 0.000 2.331 179 I HA 0.353 nan 4.170 nan 0.000 0.292 179 I C -1.091 175.265 176.117 0.398 0.000 0.998 179 I CA -1.978 59.538 61.300 0.359 0.000 1.267 179 I CB -0.184 37.943 38.000 0.212 0.000 1.386 179 I HN 0.390 9.026 8.210 0.710 0.000 0.476 180 W N 2.094 123.520 121.300 0.210 0.000 3.274 180 W HA 0.776 nan 4.660 nan 0.000 0.353 180 W C -2.471 174.119 176.519 0.118 0.000 1.147 180 W CA -1.942 55.480 57.345 0.129 0.000 1.054 180 W CB 2.280 31.800 29.460 0.101 0.000 1.510 180 W HN 0.333 8.334 8.180 -0.298 0.000 0.602 181 G N -3.480 105.589 108.800 0.447 0.000 2.548 181 G HA2 0.681 nan 3.960 nan 0.000 0.301 181 G HA3 0.681 nan 3.960 nan 0.000 0.301 181 G C -3.456 171.613 174.900 0.282 0.000 1.349 181 G CA -0.040 45.211 45.100 0.251 0.000 0.792 181 G HN 0.068 8.691 8.290 0.554 0.000 0.481 182 I N -1.451 119.199 120.570 0.133 0.000 2.686 182 I HA 0.643 nan 4.170 nan 0.000 0.295 182 I C -2.559 173.449 176.117 -0.182 0.000 1.114 182 I CA -2.120 59.158 61.300 -0.036 0.000 1.038 182 I CB 3.972 41.941 38.000 -0.051 0.000 1.238 182 I HN -0.002 8.281 8.210 0.122 0.000 0.420 183 H N 9.207 128.070 119.070 -0.345 0.000 2.517 183 H HA 0.306 nan 4.556 nan 0.000 0.317 183 H C -1.438 173.718 175.328 -0.287 0.000 1.080 183 H CA -1.477 54.396 56.048 -0.291 0.000 1.301 183 H CB 1.718 31.355 29.762 -0.208 0.000 1.425 183 H HN 0.171 8.339 8.280 -0.187 0.000 0.471 184 H N 8.006 126.899 119.070 -0.295 0.000 2.640 184 H HA 0.367 nan 4.556 nan 0.000 0.297 184 H C -2.108 172.987 175.328 -0.388 0.000 1.073 184 H CA -1.941 53.974 56.048 -0.222 0.000 1.305 184 H CB 0.672 30.381 29.762 -0.087 0.000 1.404 184 H HN 0.538 8.626 8.280 -0.320 0.000 0.459 185 P HA 0.070 nan 4.420 nan 0.000 0.274 185 P C -0.146 177.194 177.300 0.065 0.000 1.246 185 P CA -0.153 62.940 63.100 -0.011 0.000 0.795 185 P CB 1.068 32.881 31.700 0.189 0.000 1.006 186 S N -0.454 115.311 115.700 0.107 0.000 2.406 186 S HA -0.009 nan 4.470 nan 0.000 0.224 186 S C -0.426 174.229 174.600 0.093 0.000 1.030 186 S CA 2.229 60.488 58.200 0.098 0.000 0.958 186 S CB 0.812 64.080 63.200 0.113 0.000 0.811 186 S HN 0.247 8.956 8.310 0.148 -0.311 0.489 187 T N -4.545 110.071 114.554 0.104 0.000 2.907 187 T HA 0.312 nan 4.350 nan 0.000 0.292 187 T C 0.345 175.098 174.700 0.090 0.000 1.043 187 T CA -2.206 59.947 62.100 0.088 0.000 1.003 187 T CB 3.683 72.602 68.868 0.084 0.000 1.084 187 T HN -0.812 7.502 8.240 0.124 0.000 0.483 188 N N 2.737 121.481 118.700 0.073 0.000 2.289 188 N HA -0.436 nan 4.740 nan 0.000 0.184 188 N C 1.584 177.136 175.510 0.069 0.000 1.016 188 N CA 3.985 57.078 53.050 0.070 0.000 0.872 188 N CB -0.162 38.358 38.487 0.054 0.000 0.973 188 N HN 0.553 8.971 8.380 0.064 0.000 0.433 189 Q N 0.158 119.996 119.800 0.063 0.000 2.020 189 Q HA -0.298 nan 4.340 nan 0.000 0.202 189 Q C 1.652 177.688 176.000 0.060 0.000 0.982 189 Q CA 3.662 59.498 55.803 0.054 0.000 0.838 189 Q CB -0.350 28.418 28.738 0.050 0.000 0.899 189 Q HN 0.296 8.590 8.270 0.062 0.013 0.423 190 E N -0.616 119.635 120.200 0.085 0.000 2.097 190 E HA -0.487 nan 4.350 nan 0.000 0.196 190 E C 2.076 178.739 176.600 0.106 0.000 1.000 190 E CA 3.063 59.526 56.400 0.106 0.000 0.804 190 E CB -0.196 29.607 29.700 0.171 0.000 0.740 190 E HN -0.322 8.027 8.360 0.092 0.066 0.454 191 Q N -1.168 118.720 119.800 0.147 0.000 2.030 191 Q HA -0.325 nan 4.340 nan 0.000 0.204 191 Q C 2.364 178.436 176.000 0.119 0.000 0.986 191 Q CA 3.126 59.053 55.803 0.206 0.000 0.843 191 Q CB -0.251 28.590 28.738 0.172 0.000 0.904 191 Q HN -0.185 8.080 8.270 0.134 0.086 0.420 192 T N -2.717 111.878 114.554 0.067 0.000 2.904 192 T HA -0.155 nan 4.350 nan 0.000 0.267 192 T C 3.032 177.726 174.700 -0.010 0.000 1.059 192 T CA 3.664 65.786 62.100 0.036 0.000 1.137 192 T CB -0.845 68.045 68.868 0.037 0.000 0.879 192 T HN -0.125 8.157 8.240 0.070 0.000 0.467 193 S N 4.429 120.112 115.700 -0.028 0.000 2.353 193 S HA -0.287 nan 4.470 nan 0.000 0.222 193 S C 1.502 176.011 174.600 -0.151 0.000 1.035 193 S CA 3.595 61.757 58.200 -0.064 0.000 1.025 193 S CB -0.473 62.698 63.200 -0.048 0.000 0.902 193 S HN 0.173 8.482 8.310 -0.003 0.000 0.440 194 L N -2.837 118.210 121.223 -0.294 0.000 2.102 194 L HA -0.112 nan 4.340 nan 0.000 0.202 194 L C 1.596 178.103 176.870 -0.604 0.000 1.076 194 L CA 3.030 57.504 54.840 -0.611 0.000 0.761 194 L CB 0.808 42.204 42.059 -1.106 0.000 0.921 194 L HN -0.277 7.810 8.230 -0.237 0.000 0.444 195 Y N -6.741 113.556 120.300 -0.005 0.000 2.481 195 Y HA 0.045 nan 4.550 nan 0.000 0.247 195 Y C 0.877 176.734 175.900 -0.072 0.000 1.151 195 Y CA 0.277 58.310 58.100 -0.111 0.000 1.238 195 Y CB -0.275 38.036 38.460 -0.248 0.000 1.179 195 Y HN 0.190 8.296 8.280 -0.289 0.000 0.524 196 V N -2.451 117.499 119.914 0.060 0.000 0.588 196 V HA -0.636 nan 4.120 nan 0.000 0.092 196 V C 0.499 176.629 176.094 0.059 0.000 1.830 196 V CA 2.984 65.321 62.300 0.061 0.000 3.401 196 V CB -1.122 30.756 31.823 0.092 0.000 0.689 196 V HN -0.368 7.740 8.190 0.006 0.086 0.712 197 Q N -0.280 119.552 119.800 0.054 0.000 2.304 197 Q HA -0.071 nan 4.340 nan 0.000 0.301 197 Q C -0.336 175.690 176.000 0.043 0.000 1.063 197 Q CA 0.301 56.126 55.803 0.036 0.000 0.947 197 Q CB 0.500 29.241 28.738 0.006 0.000 1.201 197 Q HN -0.182 8.074 8.270 0.056 0.047 0.389 198 A N 3.185 126.028 122.820 0.038 0.000 2.235 198 A HA -0.049 nan 4.320 nan 0.000 0.208 198 A C -0.875 176.732 177.584 0.038 0.000 1.172 198 A CA 1.171 53.234 52.037 0.044 0.000 0.786 198 A CB 0.199 19.221 19.000 0.037 0.000 0.804 198 A HN 0.170 8.340 8.150 0.033 0.000 0.479 199 S N -3.266 112.446 115.700 0.019 0.000 2.750 199 S HA 0.097 nan 4.470 nan 0.000 0.276 199 S C -0.678 173.904 174.600 -0.030 0.000 1.165 199 S CA -0.304 57.898 58.200 0.004 0.000 1.047 199 S CB 1.174 64.379 63.200 0.007 0.000 1.056 199 S HN -0.766 7.491 8.310 0.014 0.062 0.481 200 G N 2.811 111.572 108.800 -0.065 0.000 2.563 200 G HA2 0.299 nan 3.960 nan 0.000 0.283 200 G HA3 0.299 nan 3.960 nan 0.000 0.283 200 G C -2.019 172.818 174.900 -0.104 0.000 1.309 200 G CA -0.511 44.505 45.100 -0.140 0.000 1.022 200 G HN 0.165 8.427 8.290 -0.047 0.000 0.501 201 R N -2.044 118.382 120.500 -0.123 0.000 2.633 201 R HA 0.262 nan 4.340 nan 0.000 0.255 201 R C -2.232 174.005 176.300 -0.105 0.000 1.106 201 R CA 0.346 56.392 56.100 -0.089 0.000 0.959 201 R CB 3.253 33.517 30.300 -0.060 0.000 1.259 201 R HN -0.346 7.822 8.270 -0.170 0.000 0.453 202 V N 5.958 125.804 119.914 -0.113 0.000 2.577 202 V HA 0.629 nan 4.120 nan 0.000 0.303 202 V C -2.044 173.931 176.094 -0.199 0.000 1.042 202 V CA -0.860 61.344 62.300 -0.160 0.000 0.872 202 V CB 3.382 35.113 31.823 -0.153 0.000 0.998 202 V HN 0.601 8.731 8.190 -0.100 0.000 0.423 203 T N 9.378 123.797 114.554 -0.225 0.000 2.847 203 T HA 0.605 nan 4.350 nan 0.000 0.291 203 T C -1.896 172.613 174.700 -0.319 0.000 0.998 203 T CA -0.510 61.460 62.100 -0.218 0.000 0.967 203 T CB 1.127 69.918 68.868 -0.128 0.000 0.954 203 T HN 0.453 8.574 8.240 -0.198 0.000 0.441 204 V N 7.787 127.450 119.914 -0.418 0.000 2.495 204 V HA 0.821 nan 4.120 nan 0.000 0.298 204 V C -1.843 174.124 176.094 -0.212 0.000 1.031 204 V CA -1.764 60.263 62.300 -0.454 0.000 0.871 204 V CB 1.730 33.011 31.823 -0.902 0.000 0.988 204 V HN 0.873 8.850 8.190 -0.354 0.000 0.432 205 S N 5.774 121.386 115.700 -0.146 0.000 2.638 205 S HA 0.881 nan 4.470 nan 0.000 0.274 205 S C -1.326 173.246 174.600 -0.047 0.000 1.157 205 S CA -1.335 56.822 58.200 -0.073 0.000 0.826 205 S CB 3.326 66.486 63.200 -0.066 0.000 1.139 205 S HN 0.481 8.693 8.310 -0.164 0.000 0.474 206 T N -5.363 109.180 114.554 -0.019 0.000 2.669 206 T HA 0.588 nan 4.350 nan 0.000 0.283 206 T C -0.029 174.666 174.700 -0.008 0.000 1.019 206 T CA -1.717 60.380 62.100 -0.005 0.000 1.039 206 T CB 2.922 71.805 68.868 0.025 0.000 1.374 206 T HN 0.387 8.617 8.240 -0.017 0.000 0.523 207 R N -0.304 120.193 120.500 -0.004 0.000 2.148 207 R HA -0.131 nan 4.340 nan 0.000 0.227 207 R C 1.687 177.986 176.300 -0.001 0.000 1.103 207 R CA 2.796 58.893 56.100 -0.006 0.000 0.983 207 R CB 0.531 30.828 30.300 -0.005 0.000 0.874 207 R HN 0.260 9.009 8.270 0.000 -0.479 0.451 208 R N -3.372 117.133 120.500 0.007 0.000 2.237 208 R HA 0.009 nan 4.340 nan 0.000 0.195 208 R C 0.027 176.332 176.300 0.008 0.000 0.956 208 R CA 0.898 57.004 56.100 0.011 0.000 1.029 208 R CB 0.835 31.148 30.300 0.022 0.000 0.972 208 R HN 0.070 8.316 8.270 0.012 0.032 0.493 209 S N -2.563 113.140 115.700 0.006 0.000 2.671 209 S HA 0.316 nan 4.470 nan 0.000 0.277 209 S C -2.251 172.343 174.600 -0.011 0.000 1.165 209 S CA -1.018 57.181 58.200 -0.000 0.000 0.822 209 S CB 2.555 65.757 63.200 0.005 0.000 1.150 209 S HN -0.559 7.754 8.310 0.005 0.000 0.479 210 Q N -3.543 116.247 119.800 -0.017 0.000 2.426 210 Q HA 0.585 nan 4.340 nan 0.000 0.278 210 Q C -1.762 174.223 176.000 -0.024 0.000 1.007 210 Q CA -0.531 55.254 55.803 -0.030 0.000 0.850 210 Q CB 3.353 32.069 28.738 -0.037 0.000 1.427 210 Q HN 0.048 8.309 8.270 -0.015 0.000 0.391 211 Q N 0.163 119.945 119.800 -0.029 0.000 2.304 211 Q HA 0.389 nan 4.340 nan 0.000 0.270 211 Q C -1.932 174.032 176.000 -0.060 0.000 1.035 211 Q CA -0.381 55.415 55.803 -0.012 0.000 0.781 211 Q CB 4.519 33.309 28.738 0.087 0.000 1.261 211 Q HN 0.471 8.706 8.270 -0.058 0.000 0.444 212 T N 5.212 119.730 114.554 -0.060 0.000 2.809 212 T HA 0.661 nan 4.350 nan 0.000 0.284 212 T C -0.996 173.660 174.700 -0.072 0.000 0.992 212 T CA -0.667 61.386 62.100 -0.078 0.000 0.957 212 T CB 0.671 69.504 68.868 -0.060 0.000 0.942 212 T HN 0.067 8.280 8.240 -0.044 0.000 0.439 213 I N 7.826 128.342 120.570 -0.091 0.000 2.474 213 I HA 0.361 nan 4.170 nan 0.000 0.294 213 I C -1.839 174.253 176.117 -0.041 0.000 1.005 213 I CA -1.731 59.521 61.300 -0.081 0.000 1.113 213 I CB 4.121 41.999 38.000 -0.204 0.000 1.289 213 I HN 0.956 9.105 8.210 -0.100 0.000 0.436 214 I N 0.719 121.290 120.570 0.001 0.000 2.493 214 I HA 0.655 nan 4.170 nan 0.000 0.298 214 I C -1.958 174.195 176.117 0.059 0.000 0.998 214 I CA -3.989 57.312 61.300 0.002 0.000 1.137 214 I CB 1.222 39.225 38.000 0.004 0.000 1.310 214 I HN 0.027 8.253 8.210 0.026 0.000 0.445 215 P HA 0.092 nan 4.420 nan 0.000 0.274 215 P C -2.198 175.256 177.300 0.256 0.000 1.260 215 P CA -0.472 62.699 63.100 0.119 0.000 0.793 215 P CB 0.791 32.458 31.700 -0.055 0.000 1.048 216 N N -1.448 117.524 118.700 0.454 0.000 2.480 216 N HA 0.265 nan 4.740 nan 0.000 0.289 216 N C -0.956 174.620 175.510 0.110 0.000 1.073 216 N CA -0.477 52.659 53.050 0.143 0.000 0.885 216 N CB 3.250 41.719 38.487 -0.030 0.000 1.421 216 N HN 0.213 9.220 8.380 1.045 0.000 0.503 217 I N 2.698 123.315 120.570 0.078 0.000 2.395 217 I HA 0.276 nan 4.170 nan 0.000 0.289 217 I C 0.098 176.243 176.117 0.046 0.000 1.023 217 I CA 0.441 61.783 61.300 0.070 0.000 1.350 217 I CB 0.507 38.550 38.000 0.072 0.000 1.409 217 I HN 0.415 8.665 8.210 0.067 0.000 0.507 218 G N 5.617 114.445 108.800 0.047 0.000 2.361 218 G HA2 -0.095 nan 3.960 nan 0.000 0.299 218 G HA3 -0.095 nan 3.960 nan 0.000 0.299 218 G C -2.665 172.262 174.900 0.045 0.000 1.544 218 G CA -0.195 44.927 45.100 0.037 0.000 0.860 218 G HN -0.045 8.279 8.290 0.058 0.000 0.610 219 S N 0.559 116.289 115.700 0.049 0.000 2.523 219 S HA 0.528 nan 4.470 nan 0.000 0.275 219 S C -0.539 174.091 174.600 0.050 0.000 1.281 219 S CA -0.356 57.883 58.200 0.065 0.000 1.050 219 S CB 0.788 64.034 63.200 0.077 0.000 0.937 219 S HN 0.010 8.346 8.310 0.044 0.000 0.492 220 R N 4.289 124.823 120.500 0.056 0.000 2.843 220 R HA 0.575 nan 4.340 nan 0.000 0.232 220 R C -2.227 174.119 176.300 0.076 0.000 1.305 220 R CA -2.819 53.307 56.100 0.043 0.000 1.096 220 R CB -0.229 30.086 30.300 0.025 0.000 1.455 220 R HN -0.241 8.070 8.270 0.068 0.000 0.520 221 P HA -0.029 nan 4.420 nan 0.000 0.271 221 P C -0.702 176.701 177.300 0.171 0.000 1.216 221 P CA -0.549 62.618 63.100 0.112 0.000 0.776 221 P CB 0.464 32.208 31.700 0.072 0.000 0.881 222 W N 2.619 123.915 121.300 -0.008 0.000 2.520 222 W HA -0.104 nan 4.660 nan 0.000 0.337 222 W C -1.460 175.048 176.519 -0.018 0.000 1.406 222 W CA 1.433 58.772 57.345 -0.010 0.000 1.318 222 W CB 0.400 29.856 29.460 -0.007 0.000 1.338 222 W HN 0.081 8.479 8.180 0.364 0.000 0.570 223 V N 9.548 129.399 119.914 -0.106 0.000 2.482 223 V HA 0.176 nan 4.120 nan 0.000 0.295 223 V C -0.707 175.220 176.094 -0.278 0.000 1.026 223 V CA -0.904 61.331 62.300 -0.109 0.000 0.856 223 V CB 2.299 34.081 31.823 -0.069 0.000 1.001 223 V HN 0.690 8.630 8.190 -0.238 0.108 0.424 224 R N 7.335 127.711 120.500 -0.207 0.000 3.322 224 R HA -0.378 nan 4.340 nan 0.000 0.253 224 R C -0.410 175.629 176.300 -0.435 0.000 0.987 224 R CA 0.552 56.518 56.100 -0.224 0.000 0.666 224 R CB -1.467 28.742 30.300 -0.151 0.000 1.072 224 R HN 0.803 9.024 8.270 -0.080 0.000 0.447 225 G N -6.567 101.714 108.800 -0.866 0.000 2.179 225 G HA2 -0.395 nan 3.960 nan 0.000 0.260 225 G HA3 -0.395 nan 3.960 nan 0.000 0.260 225 G C -1.212 172.760 174.900 -1.547 0.000 0.977 225 G CA 0.082 44.389 45.100 -1.321 0.000 0.641 225 G HN -0.108 7.604 8.290 -0.962 0.000 0.533 226 L N -1.041 119.562 121.223 -1.033 0.000 2.342 226 L HA 0.342 nan 4.340 nan 0.000 0.271 226 L C -0.121 176.555 176.870 -0.323 0.000 1.008 226 L CA -1.188 53.296 54.840 -0.594 0.000 0.818 226 L CB 2.359 44.121 42.059 -0.495 0.000 1.296 226 L HN -0.387 7.133 8.230 -0.863 0.192 0.427 227 S N 1.174 116.816 115.700 -0.097 0.000 2.559 227 S HA 0.050 nan 4.470 nan 0.000 0.226 227 S C -0.387 174.250 174.600 0.061 0.000 1.000 227 S CA 0.768 58.994 58.200 0.043 0.000 0.948 227 S CB 0.867 64.146 63.200 0.131 0.000 0.870 227 S HN 0.612 8.875 8.310 -0.079 0.000 0.497 228 S N 3.238 118.990 115.700 0.087 0.000 2.655 228 S HA 0.392 nan 4.470 nan 0.000 0.265 228 S C -0.397 174.320 174.600 0.195 0.000 1.240 228 S CA 0.508 58.796 58.200 0.146 0.000 0.986 228 S CB 0.964 64.344 63.200 0.299 0.000 0.985 228 S HN -0.221 8.128 8.310 0.065 0.000 0.562 229 R N -2.539 118.093 120.500 0.221 0.000 2.739 229 R HA 0.686 nan 4.340 nan 0.000 0.271 229 R C -1.998 174.486 176.300 0.307 0.000 1.010 229 R CA -2.252 54.023 56.100 0.291 0.000 0.897 229 R CB 4.508 34.925 30.300 0.196 0.000 1.236 229 R HN -0.054 8.280 8.270 0.108 0.000 0.466 230 I N -3.203 117.558 120.570 0.318 0.000 2.569 230 I HA 0.803 nan 4.170 nan 0.000 0.296 230 I C -1.491 174.741 176.117 0.191 0.000 1.028 230 I CA -2.271 59.134 61.300 0.175 0.000 1.082 230 I CB 2.813 40.856 38.000 0.072 0.000 1.264 230 I HN 0.274 8.714 8.210 0.383 0.000 0.429 231 S N 3.996 119.790 115.700 0.157 0.000 2.489 231 S HA 0.650 nan 4.470 nan 0.000 0.291 231 S C -1.007 173.542 174.600 -0.084 0.000 1.151 231 S CA -0.990 57.261 58.200 0.085 0.000 1.082 231 S CB 1.385 64.710 63.200 0.208 0.000 1.019 231 S HN 0.110 8.483 8.310 0.105 0.000 0.492 232 I N 3.824 124.235 120.570 -0.264 0.000 2.385 232 I HA 0.365 nan 4.170 nan 0.000 0.294 232 I C -1.477 174.209 176.117 -0.719 0.000 0.988 232 I CA -1.362 59.724 61.300 -0.357 0.000 1.265 232 I CB -0.193 37.644 38.000 -0.272 0.000 1.388 232 I HN 0.359 8.450 8.210 -0.198 0.000 0.480 233 Y N 4.090 124.016 120.300 -0.623 0.000 2.665 233 Y HA 0.301 nan 4.550 nan 0.000 0.336 233 Y C -1.816 173.680 175.900 -0.673 0.000 1.085 233 Y CA -1.739 55.858 58.100 -0.837 0.000 1.096 233 Y CB 4.563 42.017 38.460 -1.676 0.000 1.301 233 Y HN 0.467 8.426 8.280 -0.534 0.000 0.493 234 W N -3.681 117.428 121.300 -0.317 0.000 3.167 234 W HA 0.663 nan 4.660 nan 0.000 0.324 234 W C -2.092 174.572 176.519 0.241 0.000 1.230 234 W CA -1.981 55.338 57.345 -0.044 0.000 1.184 234 W CB 3.057 32.497 29.460 -0.034 0.000 1.414 234 W HN -0.016 7.859 8.180 -0.509 0.000 0.551 235 T N 2.392 117.311 114.554 0.608 0.000 2.971 235 T HA 0.324 nan 4.350 nan 0.000 0.304 235 T C -1.867 173.158 174.700 0.542 0.000 1.038 235 T CA -0.339 62.043 62.100 0.470 0.000 1.007 235 T CB 2.719 71.881 68.868 0.490 0.000 1.055 235 T HN 0.597 9.265 8.240 0.713 0.000 0.451 236 I N 4.750 125.584 120.570 0.440 0.000 2.392 236 I HA 0.707 nan 4.170 nan 0.000 0.295 236 I C -0.740 175.547 176.117 0.285 0.000 0.985 236 I CA -0.539 60.987 61.300 0.376 0.000 1.221 236 I CB 1.864 40.073 38.000 0.348 0.000 1.366 236 I HN 0.186 8.599 8.210 0.339 0.000 0.467 237 V N 8.117 128.185 119.914 0.256 0.000 2.409 237 V HA 0.282 nan 4.120 nan 0.000 0.291 237 V C -1.160 174.990 176.094 0.095 0.000 1.020 237 V CA -1.563 60.849 62.300 0.188 0.000 0.848 237 V CB 1.693 33.676 31.823 0.265 0.000 0.990 237 V HN 0.942 9.171 8.190 0.241 0.106 0.430 238 K N 6.919 127.357 120.400 0.065 0.000 2.138 238 K HA 0.344 nan 4.320 nan 0.000 0.251 238 K C -2.365 174.219 176.600 -0.027 0.000 1.015 238 K CA -2.073 54.230 56.287 0.027 0.000 0.917 238 K CB 0.018 32.538 32.500 0.034 0.000 1.021 238 K HN 0.347 8.640 8.250 0.071 0.000 0.485 239 P HA -0.217 nan 4.420 nan 0.000 0.268 239 P C -0.577 176.678 177.300 -0.074 0.000 1.204 239 P CA 0.968 64.001 63.100 -0.112 0.000 0.768 239 P CB -0.220 31.411 31.700 -0.115 0.000 0.842 240 G N 4.091 112.839 108.800 -0.087 0.000 2.199 240 G HA2 -0.517 nan 3.960 nan 0.000 0.254 240 G HA3 -0.517 nan 3.960 nan 0.000 0.254 240 G C -0.788 174.086 174.900 -0.043 0.000 0.982 240 G CA 0.236 45.299 45.100 -0.061 0.000 0.632 240 G HN 0.513 8.632 8.290 -0.119 0.099 0.529 241 D N -0.361 120.019 120.400 -0.033 0.000 2.478 241 D HA 0.294 nan 4.640 nan 0.000 0.274 241 D C -1.764 174.526 176.300 -0.017 0.000 1.234 241 D CA -0.487 53.504 54.000 -0.015 0.000 1.069 241 D CB 3.035 43.840 40.800 0.008 0.000 1.113 241 D HN -0.515 7.760 8.370 -0.040 0.071 0.571 242 V N -1.693 118.215 119.914 -0.009 0.000 2.932 242 V HA 0.485 nan 4.120 nan 0.000 0.307 242 V C -1.922 174.161 176.094 -0.018 0.000 1.147 242 V CA -1.980 60.308 62.300 -0.019 0.000 0.951 242 V CB 3.377 35.180 31.823 -0.034 0.000 1.031 242 V HN -0.168 8.021 8.190 -0.002 0.000 0.426 243 L N 8.675 129.878 121.223 -0.034 0.000 2.312 243 L HA 0.539 nan 4.340 nan 0.000 0.281 243 L C -1.795 175.030 176.870 -0.076 0.000 1.070 243 L CA -0.708 54.085 54.840 -0.077 0.000 0.805 243 L CB 2.604 44.543 42.059 -0.200 0.000 1.174 243 L HN 0.388 8.494 8.230 -0.032 0.105 0.434 244 V N 7.739 127.603 119.914 -0.084 0.000 2.483 244 V HA 0.521 nan 4.120 nan 0.000 0.297 244 V C -1.432 174.599 176.094 -0.105 0.000 1.027 244 V CA -1.125 61.131 62.300 -0.073 0.000 0.855 244 V CB 2.061 33.847 31.823 -0.062 0.000 0.995 244 V HN 0.532 8.666 8.190 -0.092 0.000 0.424 245 I N 8.033 128.560 120.570 -0.072 0.000 2.339 245 I HA 0.469 nan 4.170 nan 0.000 0.290 245 I C -2.175 173.922 176.117 -0.032 0.000 0.994 245 I CA -0.871 60.365 61.300 -0.107 0.000 1.191 245 I CB 1.535 39.519 38.000 -0.028 0.000 1.343 245 I HN 0.678 8.875 8.210 -0.022 0.000 0.458 246 N N 8.563 127.216 118.700 -0.077 0.000 2.448 246 N HA 0.537 nan 4.740 nan 0.000 0.279 246 N C -2.396 173.100 175.510 -0.024 0.000 1.025 246 N CA -0.721 52.316 53.050 -0.022 0.000 0.898 246 N CB 3.237 41.702 38.487 -0.037 0.000 1.303 246 N HN 0.487 8.776 8.380 -0.153 0.000 0.495 247 S N 3.698 119.427 115.700 0.048 0.000 2.607 247 S HA 0.587 nan 4.470 nan 0.000 0.273 247 S C -2.505 172.186 174.600 0.152 0.000 1.148 247 S CA -1.357 56.873 58.200 0.051 0.000 0.833 247 S CB 2.913 66.137 63.200 0.040 0.000 1.130 247 S HN 0.563 8.930 8.310 0.095 0.000 0.470 248 N N 1.690 120.441 118.700 0.085 0.000 2.118 248 N HA 0.305 nan 4.740 nan 0.000 0.226 248 N C -1.271 174.126 175.510 -0.188 0.000 1.305 248 N CA -1.249 51.854 53.050 0.088 0.000 0.890 248 N CB 3.113 41.617 38.487 0.028 0.000 1.118 248 N HN -0.142 8.231 8.380 -0.011 0.000 0.511 249 G N -1.600 106.936 108.800 -0.441 0.000 2.368 249 G HA2 -0.026 nan 3.960 nan 0.000 0.303 249 G HA3 -0.026 nan 3.960 nan 0.000 0.303 249 G C -1.960 172.522 174.900 -0.697 0.000 1.590 249 G CA 0.260 44.819 45.100 -0.902 0.000 0.938 249 G HN -0.543 7.624 8.290 -0.205 0.000 0.675 250 N N -4.229 113.768 118.700 -1.171 0.000 2.909 250 N HA -0.463 nan 4.740 nan 0.000 0.242 250 N C -0.832 174.422 175.510 -0.427 0.000 0.975 250 N CA 1.756 54.163 53.050 -1.071 0.000 0.921 250 N CB -0.713 37.380 38.487 -0.657 0.000 1.112 250 N HN 0.480 7.946 8.380 -1.523 0.000 0.581 251 L N -0.501 120.585 121.223 -0.228 0.000 2.416 251 L HA 0.169 nan 4.340 nan 0.000 0.272 251 L C -1.726 175.106 176.870 -0.062 0.000 1.161 251 L CA 1.041 55.821 54.840 -0.099 0.000 0.845 251 L CB 0.797 42.803 42.059 -0.089 0.000 1.119 251 L HN -0.896 7.159 8.230 -0.206 0.051 0.464 252 I N 6.929 127.488 120.570 -0.019 0.000 2.337 252 I HA 0.274 nan 4.170 nan 0.000 0.285 252 I C -1.402 174.732 176.117 0.029 0.000 1.041 252 I CA -2.940 58.363 61.300 0.006 0.000 1.199 252 I CB -1.548 36.476 38.000 0.040 0.000 1.370 252 I HN 0.168 8.405 8.210 0.045 0.000 0.470 253 A N 8.788 131.531 122.820 -0.129 0.000 2.351 253 A HA 0.420 nan 4.320 nan 0.000 0.257 253 A C -2.586 174.986 177.584 -0.020 0.000 1.087 253 A CA -2.382 49.516 52.037 -0.232 0.000 0.798 253 A CB -0.123 18.415 19.000 -0.770 0.000 1.033 253 A HN 0.677 8.720 8.150 -0.179 0.000 0.488 254 P HA 0.188 nan 4.420 nan 0.000 0.274 254 P C -0.707 176.714 177.300 0.202 0.000 1.231 254 P CA -0.322 62.904 63.100 0.210 0.000 0.790 254 P CB 0.737 32.648 31.700 0.351 0.000 0.951 255 R N -1.359 119.406 120.500 0.442 0.000 2.334 255 R HA 0.158 nan 4.340 nan 0.000 0.216 255 R C -0.454 176.227 176.300 0.636 0.000 0.905 255 R CA 0.470 56.888 56.100 0.531 0.000 1.064 255 R CB 1.273 31.865 30.300 0.487 0.000 1.046 255 R HN -0.216 8.353 8.270 0.497 0.000 0.508 256 G N -3.529 105.652 108.800 0.635 0.000 2.367 256 G HA2 0.146 nan 3.960 nan 0.000 0.272 256 G HA3 0.146 nan 3.960 nan 0.000 0.272 256 G C -3.122 171.772 174.900 -0.010 0.000 1.271 256 G CA 0.212 45.443 45.100 0.219 0.000 0.893 256 G HN -0.535 8.148 8.290 0.729 0.045 0.485 257 Y N -4.660 115.250 120.300 -0.651 0.000 2.536 257 Y HA 0.956 nan 4.550 nan 0.000 0.347 257 Y C -1.889 173.692 175.900 -0.532 0.000 1.000 257 Y CA -3.465 54.307 58.100 -0.548 0.000 1.051 257 Y CB 2.572 40.642 38.460 -0.651 0.000 1.259 257 Y HN -0.062 7.515 8.280 -1.171 0.000 0.468 258 F N 0.915 120.955 119.950 0.151 0.000 2.385 258 F HA 0.475 nan 4.527 nan 0.000 0.336 258 F C -0.652 175.264 175.800 0.193 0.000 1.100 258 F CA -0.629 57.470 58.000 0.166 0.000 1.116 258 F CB 2.048 41.153 39.000 0.175 0.000 1.166 258 F HN 0.583 9.166 8.300 0.472 0.000 0.511 259 K N 0.988 121.540 120.400 0.253 0.000 2.118 259 K HA 0.622 nan 4.320 nan 0.000 0.267 259 K C -0.890 175.759 176.600 0.083 0.000 0.991 259 K CA -1.179 55.207 56.287 0.166 0.000 0.916 259 K CB 1.342 33.790 32.500 -0.086 0.000 1.041 259 K HN 0.182 8.528 8.250 0.160 0.000 0.455 260 M N 2.365 122.000 119.600 0.059 0.000 2.423 260 M HA 0.264 nan 4.480 nan 0.000 0.335 260 M C -0.584 175.700 176.300 -0.027 0.000 1.177 260 M CA -0.152 55.160 55.300 0.020 0.000 1.038 260 M CB 2.097 34.727 32.600 0.050 0.000 1.641 260 M HN -0.397 7.950 8.290 0.094 0.000 0.455 261 R N -1.034 119.432 120.500 -0.057 0.000 2.869 261 R HA 0.384 nan 4.340 nan 0.000 0.263 261 R C -1.088 175.181 176.300 -0.052 0.000 1.066 261 R CA -1.619 54.446 56.100 -0.059 0.000 0.960 261 R CB 2.141 32.386 30.300 -0.092 0.000 1.221 261 R HN 0.173 8.401 8.270 -0.071 0.000 0.474 262 T N 2.075 116.606 114.554 -0.039 0.000 2.791 262 T HA 0.347 nan 4.350 nan 0.000 0.288 262 T C -0.997 173.684 174.700 -0.031 0.000 0.999 262 T CA -0.310 61.773 62.100 -0.027 0.000 0.952 262 T CB 0.271 69.133 68.868 -0.009 0.000 0.938 262 T HN 0.166 8.383 8.240 -0.038 0.000 0.444 263 G N 4.294 113.076 108.800 -0.030 0.000 2.650 263 G HA2 0.313 nan 3.960 nan 0.000 0.310 263 G HA3 0.313 nan 3.960 nan 0.000 0.310 263 G C -1.810 173.092 174.900 0.005 0.000 1.270 263 G CA 0.300 45.388 45.100 -0.021 0.000 0.810 263 G HN 0.072 8.345 8.290 -0.029 0.000 0.493 264 K N -0.763 119.656 120.400 0.032 0.000 2.493 264 K HA 0.170 nan 4.320 nan 0.000 0.207 264 K C -0.081 176.628 176.600 0.181 0.000 1.033 264 K CA -0.130 56.200 56.287 0.070 0.000 1.161 264 K CB -0.612 31.920 32.500 0.053 0.000 0.873 264 K HN 0.320 8.586 8.250 0.028 0.000 0.491 265 S N 1.185 116.956 115.700 0.118 0.000 2.617 265 S HA 0.230 nan 4.470 nan 0.000 0.269 265 S C -0.490 174.243 174.600 0.222 0.000 1.292 265 S CA 0.407 58.703 58.200 0.160 0.000 1.010 265 S CB 0.785 63.958 63.200 -0.045 0.000 0.944 265 S HN -0.383 7.873 8.310 0.040 0.077 0.536 266 S N 0.219 116.071 115.700 0.252 0.000 2.727 266 S HA 0.306 nan 4.470 nan 0.000 0.278 266 S C -2.465 172.200 174.600 0.108 0.000 1.186 266 S CA -1.043 57.264 58.200 0.178 0.000 0.836 266 S CB 2.031 65.369 63.200 0.231 0.000 1.186 266 S HN 0.249 8.715 8.310 0.260 0.000 0.499 267 I N -0.518 120.063 120.570 0.020 0.000 2.828 267 I HA 0.684 nan 4.170 nan 0.000 0.302 267 I C -2.293 173.801 176.117 -0.039 0.000 1.101 267 I CA -2.066 59.206 61.300 -0.046 0.000 1.031 267 I CB 3.562 41.483 38.000 -0.132 0.000 1.231 267 I HN 0.062 8.290 8.210 0.029 0.000 0.427 268 M N 5.316 124.893 119.600 -0.038 0.000 2.433 268 M HA 0.351 nan 4.480 nan 0.000 0.290 268 M C -2.363 173.925 176.300 -0.020 0.000 1.173 268 M CA -0.998 54.284 55.300 -0.029 0.000 0.905 268 M CB 4.385 36.961 32.600 -0.040 0.000 1.692 268 M HN 0.844 9.119 8.290 -0.024 0.000 0.462 269 R N 3.802 124.293 120.500 -0.015 0.000 2.255 269 R HA 0.627 nan 4.340 nan 0.000 0.326 269 R C -1.399 174.894 176.300 -0.012 0.000 0.986 269 R CA -0.308 55.785 56.100 -0.011 0.000 0.847 269 R CB 1.109 31.403 30.300 -0.010 0.000 1.111 269 R HN 0.352 8.614 8.270 -0.014 0.000 0.452 270 S N 3.406 119.098 115.700 -0.013 0.000 2.535 270 S HA 0.188 nan 4.470 nan 0.000 0.272 270 S C -1.359 173.235 174.600 -0.010 0.000 1.149 270 S CA -0.840 57.353 58.200 -0.010 0.000 0.888 270 S CB 2.121 65.313 63.200 -0.013 0.000 1.110 270 S HN 0.375 8.676 8.310 -0.015 0.000 0.463 271 D N 6.017 126.415 120.400 -0.003 0.000 2.363 271 D HA 0.126 nan 4.640 nan 0.000 0.214 271 D C -0.214 176.086 176.300 0.000 0.000 1.093 271 D CA -0.005 53.995 54.000 -0.000 0.000 0.837 271 D CB 0.201 41.004 40.800 0.005 0.000 0.948 271 D HN 0.363 8.732 8.370 -0.001 0.000 0.507 272 A N 1.685 124.505 122.820 -0.001 0.000 2.498 272 A HA 0.120 nan 4.320 nan 0.000 0.239 272 A C -1.956 175.627 177.584 -0.001 0.000 1.068 272 A CA -1.031 51.007 52.037 0.003 0.000 0.766 272 A CB -0.379 18.625 19.000 0.006 0.000 1.003 272 A HN -0.543 7.542 8.150 -0.002 0.064 0.497 273 P HA 0.035 nan 4.420 nan 0.000 0.271 273 P C -1.425 175.874 177.300 -0.000 0.000 1.216 273 P CA 0.292 63.392 63.100 0.000 0.000 0.771 273 P CB 0.306 32.008 31.700 0.004 0.000 0.864 274 I N 2.426 122.992 120.570 -0.005 0.000 2.472 274 I HA 0.388 nan 4.170 nan 0.000 0.290 274 I C -0.434 175.684 176.117 0.001 0.000 1.016 274 I CA 0.250 61.548 61.300 -0.003 0.000 1.348 274 I CB 1.324 39.316 38.000 -0.013 0.000 1.417 274 I HN 0.285 8.491 8.210 -0.008 0.000 0.521 275 D N 6.718 127.122 120.400 0.007 0.000 2.610 275 D HA 0.278 nan 4.640 nan 0.000 0.271 275 D C -2.036 174.269 176.300 0.009 0.000 1.174 275 D CA -1.850 52.154 54.000 0.007 0.000 0.949 275 D CB 4.373 45.178 40.800 0.009 0.000 1.430 275 D HN 0.256 8.632 8.370 0.010 0.000 0.467 276 T N 2.276 116.834 114.554 0.007 0.000 2.743 276 T HA 0.540 nan 4.350 nan 0.000 0.292 276 T C -0.540 174.164 174.700 0.007 0.000 0.972 276 T CA -0.844 61.260 62.100 0.006 0.000 0.967 276 T CB -0.560 68.310 68.868 0.004 0.000 0.926 276 T HN 0.094 8.338 8.240 0.006 0.000 0.459 277 c N 4.150 122.755 118.600 0.008 0.000 3.197 277 c HA 0.288 nan 4.570 nan 0.000 0.343 277 c C -2.291 171.803 174.090 0.006 0.000 1.291 277 c CA -1.971 54.363 56.329 0.008 0.000 1.191 277 c CB 2.152 44.669 42.510 0.012 0.000 1.444 277 c HN 0.029 8.449 8.230 0.009 -0.185 0.468 278 I N -1.418 119.154 120.570 0.002 0.000 2.377 278 I HA 0.529 nan 4.170 nan 0.000 0.293 278 I C -1.776 174.343 176.117 0.005 0.000 0.987 278 I CA -1.488 59.809 61.300 -0.006 0.000 1.185 278 I CB 1.778 39.768 38.000 -0.016 0.000 1.341 278 I HN -0.013 8.199 8.210 0.004 0.000 0.455 279 S N 6.557 122.265 115.700 0.013 0.000 2.562 279 S HA 0.201 nan 4.470 nan 0.000 0.274 279 S C -1.282 173.357 174.600 0.064 0.000 1.160 279 S CA -0.407 57.816 58.200 0.038 0.000 0.933 279 S CB 1.320 64.553 63.200 0.055 0.000 1.100 279 S HN 0.378 8.591 8.310 0.004 0.100 0.468 280 E N 6.250 126.494 120.200 0.074 0.000 2.170 280 E HA 0.001 nan 4.350 nan 0.000 0.191 280 E C -0.618 176.133 176.600 0.252 0.000 0.981 280 E CA 2.114 58.602 56.400 0.147 0.000 0.830 280 E CB 0.709 30.465 29.700 0.092 0.000 0.775 280 E HN 0.366 8.757 8.360 0.053 0.000 0.470 281 c N -0.744 117.948 118.600 0.154 0.000 2.273 281 c HA 0.605 nan 4.570 nan 0.000 0.328 281 c C -1.393 172.781 174.090 0.141 0.000 1.275 281 c CA -1.814 54.593 56.329 0.130 0.000 1.704 281 c CB -0.070 42.489 42.510 0.082 0.000 2.326 281 c HN -0.502 7.798 8.230 0.117 0.000 0.517 282 I N 9.394 130.061 120.570 0.161 0.000 2.474 282 I HA 0.336 nan 4.170 nan 0.000 0.294 282 I C -1.714 174.468 176.117 0.108 0.000 1.005 282 I CA -0.957 60.426 61.300 0.138 0.000 1.113 282 I CB 3.716 41.812 38.000 0.160 0.000 1.289 282 I HN 0.773 9.086 8.210 0.171 0.000 0.436 283 T N 7.132 121.731 114.554 0.077 0.000 2.893 283 T HA 0.493 nan 4.350 nan 0.000 0.291 283 T C -1.427 173.296 174.700 0.038 0.000 1.028 283 T CA -2.774 59.360 62.100 0.057 0.000 0.995 283 T CB 1.896 70.801 68.868 0.061 0.000 1.051 283 T HN -0.306 7.977 8.240 0.071 0.000 0.470 284 P HA -0.046 nan 4.420 nan 0.000 0.223 284 P C 0.065 177.373 177.300 0.014 0.000 1.144 284 P CA 1.763 64.869 63.100 0.010 0.000 0.783 284 P CB 0.152 31.852 31.700 -0.000 0.000 0.771 285 N N -2.157 116.556 118.700 0.022 0.000 2.398 285 N HA -0.011 nan 4.740 nan 0.000 0.188 285 N C -0.226 175.301 175.510 0.028 0.000 1.122 285 N CA 0.151 53.216 53.050 0.025 0.000 0.866 285 N CB 0.256 38.762 38.487 0.032 0.000 0.970 285 N HN 0.165 8.537 8.380 0.025 0.024 0.462 286 G N -1.619 107.199 108.800 0.030 0.000 2.497 286 G HA2 -0.267 nan 3.960 nan 0.000 0.686 286 G HA3 -0.267 nan 3.960 nan 0.000 0.686 286 G C -1.311 173.617 174.900 0.046 0.000 1.288 286 G CA -0.753 44.367 45.100 0.034 0.000 0.899 286 G HN -0.201 7.932 8.290 0.030 0.176 0.608 287 S N 1.465 117.196 115.700 0.051 0.000 2.584 287 S HA 0.462 nan 4.470 nan 0.000 0.270 287 S C -0.368 174.265 174.600 0.055 0.000 1.346 287 S CA 1.987 60.224 58.200 0.062 0.000 1.018 287 S CB 0.724 63.962 63.200 0.064 0.000 0.899 287 S HN 0.287 8.514 8.310 0.045 0.110 0.542 288 I N -5.111 115.495 120.570 0.059 0.000 2.865 288 I HA 0.734 nan 4.170 nan 0.000 0.302 288 I C -2.726 173.419 176.117 0.046 0.000 1.140 288 I CA -3.968 57.364 61.300 0.052 0.000 1.021 288 I CB 2.821 40.856 38.000 0.059 0.000 1.233 288 I HN -0.302 7.949 8.210 0.069 0.000 0.427 289 P HA 0.138 nan 4.420 nan 0.000 0.286 289 P C -1.006 176.307 177.300 0.021 0.000 1.269 289 P CA -0.427 62.689 63.100 0.027 0.000 0.787 289 P CB 0.636 32.349 31.700 0.020 0.000 0.920 290 N N 1.964 120.673 118.700 0.016 0.000 2.378 290 N HA -0.083 nan 4.740 nan 0.000 0.243 290 N C -0.575 174.926 175.510 -0.016 0.000 1.137 290 N CA -0.013 53.038 53.050 0.002 0.000 0.862 290 N CB -1.316 37.175 38.487 0.007 0.000 1.116 290 N HN 0.321 8.712 8.380 0.018 0.000 0.499 291 D N -2.702 117.691 120.400 -0.013 0.000 2.137 291 D HA -0.189 nan 4.640 nan 0.000 0.202 291 D C 0.194 176.470 176.300 -0.041 0.000 0.970 291 D CA 1.166 55.153 54.000 -0.022 0.000 0.837 291 D CB -0.128 40.666 40.800 -0.010 0.000 0.981 291 D HN 0.130 8.400 8.370 -0.003 0.098 0.475 292 K N -0.109 120.268 120.400 -0.039 0.000 2.168 292 K HA 0.185 nan 4.320 nan 0.000 0.258 292 K C -1.144 175.370 176.600 -0.144 0.000 1.010 292 K CA -1.612 54.637 56.287 -0.063 0.000 0.929 292 K CB 0.402 32.890 32.500 -0.020 0.000 0.998 292 K HN -0.379 7.858 8.250 -0.021 0.000 0.479 293 P HA 0.103 nan 4.420 nan 0.000 0.224 293 P C -1.242 175.606 177.300 -0.754 0.000 1.157 293 P CA 1.148 63.893 63.100 -0.592 0.000 0.799 293 P CB 0.875 32.065 31.700 -0.850 0.000 0.809 294 F N -2.639 117.305 119.950 -0.010 0.000 2.593 294 F HA 0.630 nan 4.527 nan 0.000 0.320 294 F C -2.139 173.647 175.800 -0.023 0.000 1.060 294 F CA -2.067 55.919 58.000 -0.024 0.000 0.940 294 F CB 3.365 42.336 39.000 -0.048 0.000 1.268 294 F HN -0.367 7.831 8.300 -0.171 0.000 0.475 295 Q N -0.512 119.384 119.800 0.160 0.000 2.456 295 Q HA 0.598 nan 4.340 nan 0.000 0.284 295 Q C -1.905 174.101 176.000 0.009 0.000 1.061 295 Q CA -1.483 54.377 55.803 0.096 0.000 0.799 295 Q CB 3.122 31.933 28.738 0.122 0.000 1.445 295 Q HN 0.642 8.926 8.270 0.177 0.092 0.411 296 N N 0.618 119.333 118.700 0.025 0.000 2.240 296 N HA 0.159 nan 4.740 nan 0.000 0.240 296 N C -0.056 175.572 175.510 0.197 0.000 1.277 296 N CA -0.179 52.851 53.050 -0.032 0.000 0.873 296 N CB 1.475 39.913 38.487 -0.082 0.000 1.222 296 N HN 0.288 8.706 8.380 0.062 0.000 0.507 297 V N 0.495 120.539 119.914 0.216 0.000 2.273 297 V HA -0.048 nan 4.120 nan 0.000 0.242 297 V C -0.159 176.052 176.094 0.194 0.000 1.035 297 V CA 3.053 65.455 62.300 0.170 0.000 1.013 297 V CB 0.568 32.461 31.823 0.117 0.000 0.652 297 V HN 0.283 8.871 8.190 0.216 -0.268 0.452 298 N N -2.849 115.964 118.700 0.190 0.000 2.504 298 N HA 0.023 nan 4.740 nan 0.000 0.268 298 N C -1.761 173.607 175.510 -0.236 0.000 1.184 298 N CA -0.540 52.498 53.050 -0.020 0.000 0.875 298 N CB 2.594 41.072 38.487 -0.016 0.000 1.630 298 N HN -0.592 8.170 8.380 0.251 -0.231 0.486 299 K N 0.398 120.410 120.400 -0.647 0.000 2.486 299 K HA -0.053 nan 4.320 nan 0.000 0.194 299 K C -0.285 176.180 176.600 -0.225 0.000 1.033 299 K CA 1.016 56.908 56.287 -0.658 0.000 1.004 299 K CB 0.033 32.086 32.500 -0.746 0.000 0.798 299 K HN 0.296 8.218 8.250 -0.546 0.000 0.495 300 I N 2.852 123.339 120.570 -0.138 0.000 2.315 300 I HA -0.057 nan 4.170 nan 0.000 0.291 300 I C -1.374 174.745 176.117 0.002 0.000 1.006 300 I CA -0.066 61.204 61.300 -0.049 0.000 1.265 300 I CB 0.426 38.403 38.000 -0.039 0.000 1.387 300 I HN -0.406 7.969 8.210 -0.153 -0.257 0.475 301 T N 3.862 118.435 114.554 0.032 0.000 2.865 301 T HA 0.447 nan 4.350 nan 0.000 0.294 301 T C -2.456 172.307 174.700 0.106 0.000 1.119 301 T CA -2.240 59.900 62.100 0.065 0.000 1.007 301 T CB 2.944 71.845 68.868 0.055 0.000 1.225 301 T HN -0.079 8.176 8.240 0.025 0.000 0.515 302 Y N 1.150 121.435 120.300 -0.025 0.000 2.433 302 Y HA 0.308 nan 4.550 nan 0.000 0.337 302 Y C -1.612 174.231 175.900 -0.095 0.000 1.026 302 Y CA -0.146 57.913 58.100 -0.068 0.000 1.037 302 Y CB 2.852 41.259 38.460 -0.088 0.000 1.245 302 Y HN 0.410 8.782 8.280 0.154 0.000 0.443 303 G N 5.524 113.932 108.800 -0.653 0.000 2.526 303 G HA2 -0.281 nan 3.960 nan 0.000 0.250 303 G HA3 -0.281 nan 3.960 nan 0.000 0.250 303 G C -2.216 172.606 174.900 -0.130 0.000 1.289 303 G CA -0.577 44.302 45.100 -0.368 0.000 0.947 303 G HN 0.052 7.865 8.290 -0.795 0.000 0.517 304 A N 1.738 124.554 122.820 -0.006 0.000 2.671 304 A HA 0.208 nan 4.320 nan 0.000 0.306 304 A C -1.004 176.585 177.584 0.010 0.000 1.473 304 A CA 0.006 52.041 52.037 -0.003 0.000 1.155 304 A CB -0.715 18.296 19.000 0.017 0.000 1.123 304 A HN 0.096 8.292 8.150 0.077 0.000 0.545 305 c N 3.602 122.203 118.600 0.001 0.000 2.667 305 c HA 0.382 nan 4.570 nan 0.000 0.323 305 c C -2.534 171.566 174.090 0.016 0.000 1.214 305 c CA -2.822 53.520 56.329 0.022 0.000 1.721 305 c CB 1.019 43.552 42.510 0.039 0.000 2.275 305 c HN -0.069 8.153 8.230 -0.013 0.000 0.491 306 P HA 0.048 nan 4.420 nan 0.000 0.272 306 P C -1.856 175.490 177.300 0.077 0.000 1.230 306 P CA -0.571 62.533 63.100 0.006 0.000 0.788 306 P CB 0.630 32.332 31.700 0.004 0.000 0.949 307 K N 1.016 121.479 120.400 0.104 0.000 2.339 307 K HA 0.059 nan 4.320 nan 0.000 0.286 307 K C -0.121 176.637 176.600 0.263 0.000 1.050 307 K CA -0.347 56.063 56.287 0.205 0.000 0.956 307 K CB 0.752 33.413 32.500 0.269 0.000 0.990 307 K HN 0.059 8.323 8.250 0.023 0.000 0.475 308 Y N 4.365 124.736 120.300 0.119 0.000 2.610 308 Y HA -0.035 nan 4.550 nan 0.000 0.332 308 Y C -1.101 174.844 175.900 0.074 0.000 1.201 308 Y CA 1.669 59.824 58.100 0.091 0.000 1.465 308 Y CB 0.550 39.043 38.460 0.055 0.000 1.283 308 Y HN 0.007 8.470 8.280 0.305 0.000 0.563 309 V N 7.019 126.455 119.914 -0.796 0.000 3.049 309 V HA 0.207 nan 4.120 nan 0.000 0.309 309 V C -1.109 174.570 176.094 -0.691 0.000 1.148 309 V CA -0.982 60.997 62.300 -0.535 0.000 0.990 309 V CB 3.737 35.357 31.823 -0.338 0.000 1.039 309 V HN 0.147 7.641 8.190 -1.159 0.000 0.430 310 K N 1.167 121.358 120.400 -0.348 0.000 2.155 310 K HA -0.132 nan 4.320 nan 0.000 0.203 310 K C -0.576 175.919 176.600 -0.174 0.000 1.052 310 K CA 1.746 57.911 56.287 -0.203 0.000 0.948 310 K CB 0.163 32.614 32.500 -0.080 0.000 0.728 310 K HN 0.537 8.636 8.250 -0.252 0.000 0.448 311 Q N -0.955 118.737 119.800 -0.180 0.000 2.395 311 Q HA -0.107 nan 4.340 nan 0.000 0.271 311 Q C -0.789 175.146 176.000 -0.108 0.000 1.026 311 Q CA 0.900 56.626 55.803 -0.128 0.000 0.900 311 Q CB 0.477 29.133 28.738 -0.136 0.000 1.266 311 Q HN -0.395 7.745 8.270 -0.216 0.000 0.430 312 N N -2.738 115.925 118.700 -0.062 0.000 2.220 312 N HA -0.049 nan 4.740 nan 0.000 0.195 312 N C -1.293 174.206 175.510 -0.019 0.000 1.123 312 N CA 0.167 53.194 53.050 -0.038 0.000 0.874 312 N CB 0.951 39.428 38.487 -0.017 0.000 0.995 312 N HN 0.066 8.415 8.380 -0.051 0.000 0.498 313 T N -0.433 114.108 114.554 -0.023 0.000 2.952 313 T HA 0.339 nan 4.350 nan 0.000 0.305 313 T C -2.490 172.203 174.700 -0.011 0.000 1.064 313 T CA -0.420 61.676 62.100 -0.006 0.000 1.008 313 T CB 1.300 70.166 68.868 -0.003 0.000 1.078 313 T HN -0.894 7.325 8.240 -0.034 0.000 0.459 314 L N 5.795 127.024 121.223 0.010 0.000 2.555 314 L HA 0.442 nan 4.340 nan 0.000 0.264 314 L C -1.892 174.999 176.870 0.035 0.000 0.972 314 L CA -0.126 54.721 54.840 0.011 0.000 0.876 314 L CB 3.697 45.758 42.059 0.004 0.000 1.216 314 L HN 0.757 9.387 8.230 0.028 -0.384 0.415 315 K N 3.575 123.988 120.400 0.022 0.000 2.211 315 K HA 0.525 nan 4.320 nan 0.000 0.275 315 K C -1.251 175.365 176.600 0.027 0.000 1.024 315 K CA -1.010 55.292 56.287 0.025 0.000 0.887 315 K CB 1.138 33.647 32.500 0.016 0.000 1.084 315 K HN -0.002 8.255 8.250 0.011 0.000 0.463 316 L N 5.452 126.695 121.223 0.033 0.000 2.257 316 L HA 0.131 nan 4.340 nan 0.000 0.290 316 L C -1.516 175.368 176.870 0.023 0.000 1.044 316 L CA -1.377 53.482 54.840 0.031 0.000 0.810 316 L CB 2.049 44.131 42.059 0.038 0.000 1.193 316 L HN 0.698 8.949 8.230 0.035 0.000 0.425 317 A N 6.629 129.460 122.820 0.019 0.000 2.548 317 A HA -0.120 nan 4.320 nan 0.000 0.247 317 A C -0.150 177.446 177.584 0.020 0.000 1.067 317 A CA 0.995 53.043 52.037 0.017 0.000 0.757 317 A CB 0.043 19.052 19.000 0.014 0.000 0.996 317 A HN 0.367 8.528 8.150 0.018 0.000 0.504 318 T N -1.046 113.522 114.554 0.023 0.000 3.293 318 T HA 0.297 nan 4.350 nan 0.000 0.276 318 T C -0.325 174.396 174.700 0.036 0.000 1.003 318 T CA -0.843 61.272 62.100 0.025 0.000 0.916 318 T CB -0.056 68.826 68.868 0.023 0.000 1.134 318 T HN 0.314 8.449 8.240 0.023 0.119 0.530 319 G N 1.551 110.375 108.800 0.040 0.000 2.608 319 G HA2 0.232 nan 3.960 nan 0.000 0.291 319 G HA3 0.232 nan 3.960 nan 0.000 0.291 319 G C -1.753 173.179 174.900 0.053 0.000 1.425 319 G CA 0.198 45.338 45.100 0.066 0.000 0.787 319 G HN -0.740 7.505 8.290 0.030 0.063 0.484 320 M N -2.777 116.869 119.600 0.077 0.000 2.043 320 M HA 0.098 nan 4.480 nan 0.000 0.272 320 M C -0.760 175.556 176.300 0.026 0.000 1.279 320 M CA 1.029 56.349 55.300 0.034 0.000 1.109 320 M CB 1.111 33.724 32.600 0.022 0.000 1.377 320 M HN 0.243 8.615 8.290 0.137 0.000 0.469 321 R N -1.339 119.156 120.500 -0.008 0.000 2.590 321 R HA -0.180 nan 4.340 nan 0.000 0.274 321 R C -0.820 175.499 176.300 0.031 0.000 1.061 321 R CA 0.561 56.662 56.100 0.002 0.000 1.081 321 R CB 0.575 30.867 30.300 -0.013 0.000 0.984 321 R HN 0.156 8.401 8.270 -0.041 0.000 0.448 322 N N 4.940 123.657 118.700 0.028 0.000 2.415 322 N HA -0.063 nan 4.740 nan 0.000 0.246 322 N C -0.961 174.579 175.510 0.050 0.000 1.078 322 N CA 0.271 53.339 53.050 0.030 0.000 0.942 322 N CB 0.403 38.889 38.487 -0.003 0.000 1.140 322 N HN -0.087 8.302 8.380 0.016 0.000 0.501 323 V N 6.575 126.548 119.914 0.098 0.000 2.266 323 V HA 0.315 nan 4.120 nan 0.000 0.266 323 V C -1.188 174.935 176.094 0.049 0.000 1.036 323 V CA -2.918 59.433 62.300 0.085 0.000 0.828 323 V CB -0.377 31.534 31.823 0.146 0.000 1.081 323 V HN 0.056 8.339 8.190 0.155 0.000 0.449 324 P HA 0.221 nan 4.420 nan 0.000 0.272 324 P C -0.319 176.975 177.300 -0.009 0.000 1.240 324 P CA -0.177 62.919 63.100 -0.006 0.000 0.791 324 P CB 2.308 34.002 31.700 -0.011 0.000 0.978 325 E N -0.514 119.675 120.200 -0.017 0.000 2.307 325 E HA -0.027 nan 4.350 nan 0.000 0.195 325 E C 0.122 176.716 176.600 -0.010 0.000 0.975 325 E CA 0.474 56.865 56.400 -0.015 0.000 0.878 325 E CB 0.350 30.037 29.700 -0.022 0.000 0.845 325 E HN 0.349 8.697 8.360 -0.021 0.000 0.488 326 K N 0.762 121.156 120.400 -0.010 0.000 2.202 326 K HA -0.134 nan 4.320 nan 0.000 0.238 326 K C 0.272 176.869 176.600 -0.005 0.000 1.070 326 K CA 0.370 56.652 56.287 -0.008 0.000 0.859 326 K CB 0.230 32.725 32.500 -0.008 0.000 1.140 326 K HN -0.172 8.071 8.250 -0.012 0.000 0.515 327 Q N -0.145 119.652 119.800 -0.004 0.000 2.388 327 Q HA -0.016 nan 4.340 nan 0.000 0.607 327 Q C -0.373 175.625 176.000 -0.003 0.000 1.050 327 Q CA 1.373 57.175 55.803 -0.003 0.000 0.662 327 Q CB -0.701 28.036 28.738 -0.002 0.000 4.101 327 Q HN 0.174 8.441 8.270 -0.004 0.000 0.292 328 T N 0.000 114.552 114.554 -0.003 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 328 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 328 T HN 0.000 8.239 8.240 -0.002 0.000 0.658