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 1hgi_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 0.929 121.329 120.400 0.000 0.000 2.354 2 D HA 0.271 nan 4.640 nan 0.000 0.238 2 D C -1.066 175.234 176.300 0.000 0.000 1.250 2 D CA 0.067 54.067 54.000 0.000 0.000 0.911 2 D CB 0.636 41.436 40.800 0.000 0.000 1.163 2 D HN 0.116 8.486 8.370 0.000 0.000 0.456 3 L N 0.052 121.275 121.223 0.000 0.000 2.544 3 L HA 0.307 nan 4.340 nan 0.000 0.256 3 L C -1.869 175.001 176.870 0.000 0.000 1.097 3 L CA -1.670 53.170 54.840 0.000 0.000 0.812 3 L CB 0.161 42.220 42.059 0.000 0.000 1.440 3 L HN -0.018 8.212 8.230 0.000 0.000 0.496 4 P HA -0.101 nan 4.420 nan 0.000 0.250 4 P C -0.410 176.890 177.300 0.000 0.000 1.161 4 P CA 0.140 63.240 63.100 0.000 0.000 0.863 4 P CB -0.671 31.029 31.700 0.000 0.000 0.827 5 G N 5.252 114.052 108.800 0.000 0.000 2.716 5 G HA2 -0.086 nan 3.960 nan 0.000 0.296 5 G HA3 -0.086 nan 3.960 nan 0.000 0.296 5 G C -0.225 174.676 174.900 0.000 0.000 0.811 5 G CA -0.498 44.602 45.100 0.000 0.000 1.758 5 G HN 0.192 8.482 8.290 0.000 0.000 0.512 6 N N 2.939 121.639 118.700 0.000 0.000 2.069 6 N HA -0.391 nan 4.740 nan 0.000 0.196 6 N C -0.023 175.487 175.510 0.000 0.000 1.024 6 N CA 1.804 54.854 53.050 0.000 0.000 0.869 6 N CB 0.056 38.544 38.487 0.000 0.000 1.035 6 N HN -0.115 8.231 8.380 0.000 0.035 0.434 7 D N -1.951 118.450 120.400 0.000 0.000 2.177 7 D HA 0.079 nan 4.640 nan 0.000 0.247 7 D C -1.238 175.062 176.300 0.000 0.000 1.063 7 D CA -0.406 53.594 54.000 0.000 0.000 0.867 7 D CB 1.510 42.310 40.800 0.000 0.000 1.168 7 D HN -0.201 8.161 8.370 0.000 0.008 0.445 8 N N 1.569 120.269 118.700 0.000 0.000 2.609 8 N HA 0.197 nan 4.740 nan 0.000 0.268 8 N C -0.798 174.713 175.510 0.000 0.000 1.106 8 N CA -0.295 52.755 53.050 0.000 0.000 0.823 8 N CB 1.133 39.621 38.487 0.000 0.000 1.263 8 N HN 0.127 8.507 8.380 0.000 0.000 0.533 9 S N 1.433 117.134 115.700 0.000 0.000 2.766 9 S HA 0.484 nan 4.470 nan 0.000 0.307 9 S C -0.479 174.122 174.600 0.000 0.000 1.121 9 S CA -0.276 57.924 58.200 0.000 0.000 0.980 9 S CB 0.926 64.127 63.200 0.000 0.000 1.159 9 S HN 0.216 8.527 8.310 0.000 0.000 0.546 10 T N -3.799 110.755 114.554 0.000 0.000 2.888 10 T HA 0.833 nan 4.350 nan 0.000 0.288 10 T C -1.531 173.169 174.700 0.001 0.000 1.063 10 T CA -1.038 61.062 62.100 0.001 0.000 1.010 10 T CB 1.996 70.864 68.868 0.001 0.000 1.214 10 T HN 0.547 8.787 8.240 0.000 0.000 0.533 11 A N -0.634 122.186 122.820 0.001 0.000 2.532 11 A HA 0.431 nan 4.320 nan 0.000 0.290 11 A C -1.128 176.456 177.584 0.001 0.000 1.143 11 A CA -0.358 51.679 52.037 0.001 0.000 0.728 11 A CB 1.525 20.525 19.000 0.001 0.000 1.317 11 A HN -0.056 8.094 8.150 0.001 0.000 0.414 12 T N 1.367 115.921 114.554 0.000 0.000 2.848 12 T HA 0.271 nan 4.350 nan 0.000 0.285 12 T C -1.418 173.283 174.700 0.001 0.000 0.995 12 T CA 0.365 62.465 62.100 0.001 0.000 0.970 12 T CB 0.580 69.448 68.868 0.000 0.000 0.976 12 T HN -0.091 8.149 8.240 0.000 0.000 0.441 13 L N 4.843 126.066 121.223 0.001 0.000 2.385 13 L HA 0.403 nan 4.340 nan 0.000 0.273 13 L C -1.205 175.666 176.870 0.002 0.000 0.990 13 L CA -0.218 54.622 54.840 0.001 0.000 0.821 13 L CB 1.423 43.483 42.059 0.002 0.000 1.279 13 L HN 0.101 8.332 8.230 0.002 0.000 0.412 14 C N 4.997 124.298 119.300 0.001 0.000 2.482 14 C HA 0.400 nan 4.460 nan 0.000 0.317 14 C C -0.694 174.298 174.990 0.003 0.000 1.197 14 C CA -1.003 58.016 59.018 0.002 0.000 1.432 14 C CB 1.242 28.981 27.740 -0.002 0.000 2.062 14 C HN 0.138 8.368 8.230 0.000 0.000 0.471 15 L N 2.855 124.084 121.223 0.010 0.000 2.360 15 L HA 0.315 nan 4.340 nan 0.000 0.271 15 L C 0.366 177.248 176.870 0.020 0.000 1.057 15 L CA 0.259 55.109 54.840 0.017 0.000 0.803 15 L CB 0.947 43.020 42.059 0.023 0.000 1.207 15 L HN 0.386 8.623 8.230 0.011 0.000 0.445 16 G N -0.144 108.672 108.800 0.026 0.000 2.619 16 G HA2 0.099 nan 3.960 nan 0.000 0.305 16 G HA3 0.099 nan 3.960 nan 0.000 0.305 16 G C -2.161 172.776 174.900 0.062 0.000 1.330 16 G CA -0.186 44.917 45.100 0.006 0.000 0.789 16 G HN 0.128 8.435 8.290 0.028 0.000 0.487 17 H N -2.469 116.622 119.070 0.034 0.000 2.985 17 H HA 0.413 nan 4.556 nan 0.000 0.360 17 H C -1.240 174.163 175.328 0.125 0.000 1.221 17 H CA -0.798 55.279 56.048 0.048 0.000 1.121 17 H CB 0.830 30.623 29.762 0.051 0.000 1.854 17 H HN 0.409 8.431 8.280 -0.430 0.000 0.551 18 H N 0.723 119.860 119.070 0.111 0.000 2.654 18 H HA 0.101 nan 4.556 nan 0.000 0.376 18 H C -1.654 173.726 175.328 0.088 0.000 1.503 18 H CA -0.611 55.468 56.048 0.051 0.000 1.464 18 H CB 0.602 30.396 29.762 0.053 0.000 1.565 18 H HN 0.352 8.781 8.280 0.248 0.000 0.614 19 A N -2.173 120.615 122.820 -0.054 0.000 2.605 19 A HA 0.197 nan 4.320 nan 0.000 0.294 19 A C -2.247 175.227 177.584 -0.184 0.000 1.062 19 A CA -0.502 51.464 52.037 -0.118 0.000 0.682 19 A CB 2.451 21.431 19.000 -0.033 0.000 1.278 19 A HN -0.009 8.108 8.150 -0.055 0.000 0.410 20 V N -3.794 116.023 119.914 -0.162 0.000 2.960 20 V HA 0.578 nan 4.120 nan 0.000 0.315 20 V C -1.779 174.276 176.094 -0.066 0.000 1.087 20 V CA -3.362 58.865 62.300 -0.122 0.000 0.982 20 V CB 0.937 32.679 31.823 -0.134 0.000 1.039 20 V HN 0.532 9.051 8.190 -0.128 -0.406 0.437 21 P HA -0.011 nan 4.420 nan 0.000 0.218 21 P C -0.878 176.407 177.300 -0.025 0.000 1.152 21 P CA 1.927 65.009 63.100 -0.029 0.000 0.826 21 P CB 0.245 31.932 31.700 -0.022 0.000 0.790 22 N N -0.569 118.115 118.700 -0.027 0.000 2.060 22 N HA -0.092 nan 4.740 nan 0.000 0.216 22 N C 0.142 175.639 175.510 -0.022 0.000 1.047 22 N CA 0.276 53.314 53.050 -0.020 0.000 1.062 22 N CB 0.161 38.637 38.487 -0.017 0.000 1.341 22 N HN -0.247 8.080 8.380 -0.033 0.033 0.550 23 G N 0.758 109.544 108.800 -0.023 0.000 2.712 23 G HA2 -0.234 nan 3.960 nan 0.000 0.686 23 G HA3 -0.234 nan 3.960 nan 0.000 0.686 23 G C -1.394 173.500 174.900 -0.010 0.000 1.181 23 G CA -0.416 44.672 45.100 -0.020 0.000 0.762 23 G HN -0.074 8.203 8.290 -0.022 0.000 0.641 24 T N 2.257 116.808 114.554 -0.005 0.000 2.887 24 T HA 0.378 nan 4.350 nan 0.000 0.288 24 T C -0.774 173.926 174.700 0.000 0.000 1.021 24 T CA -0.895 61.204 62.100 -0.001 0.000 1.000 24 T CB 2.920 71.789 68.868 0.002 0.000 1.034 24 T HN 0.384 8.621 8.240 -0.005 0.000 0.467 25 L N 4.534 125.757 121.223 0.000 0.000 2.305 25 L HA 0.763 nan 4.340 nan 0.000 0.281 25 L C -0.791 176.079 176.870 0.001 0.000 1.085 25 L CA -0.108 54.733 54.840 0.000 0.000 0.813 25 L CB 0.813 42.871 42.059 -0.001 0.000 1.157 25 L HN 0.261 8.491 8.230 0.000 0.000 0.436 26 V N -2.864 117.051 119.914 0.002 0.000 3.001 26 V HA 0.654 nan 4.120 nan 0.000 0.314 26 V C -1.633 174.461 176.094 -0.001 0.000 1.099 26 V CA -3.752 58.550 62.300 0.002 0.000 0.989 26 V CB 2.981 34.807 31.823 0.006 0.000 1.040 26 V HN 0.782 8.868 8.190 0.001 0.105 0.434 27 K N 1.040 121.438 120.400 -0.002 0.000 2.098 27 K HA 0.643 nan 4.320 nan 0.000 0.257 27 K C -0.296 176.302 176.600 -0.004 0.000 0.999 27 K CA -0.029 56.255 56.287 -0.006 0.000 0.924 27 K CB 1.329 33.823 32.500 -0.011 0.000 1.028 27 K HN 0.349 8.598 8.250 -0.002 0.000 0.466 28 T N 0.636 115.187 114.554 -0.005 0.000 2.696 28 T HA 0.307 nan 4.350 nan 0.000 0.291 28 T C -0.353 174.344 174.700 -0.005 0.000 1.095 28 T CA -0.881 61.217 62.100 -0.003 0.000 1.026 28 T CB 1.962 70.829 68.868 -0.002 0.000 1.390 28 T HN 0.260 8.496 8.240 -0.006 0.000 0.513 29 I N 1.032 121.599 120.570 -0.004 0.000 2.233 29 I HA -0.048 nan 4.170 nan 0.000 0.243 29 I C 1.523 177.637 176.117 -0.005 0.000 1.093 29 I CA 2.024 63.321 61.300 -0.005 0.000 1.380 29 I CB -0.667 37.331 38.000 -0.003 0.000 1.067 29 I HN 0.270 8.478 8.210 -0.003 0.000 0.413 30 T N -4.897 109.655 114.554 -0.004 0.000 3.051 30 T HA 0.061 nan 4.350 nan 0.000 0.255 30 T C -0.496 174.202 174.700 -0.004 0.000 1.085 30 T CA 0.711 62.809 62.100 -0.004 0.000 1.109 30 T CB 0.079 68.945 68.868 -0.003 0.000 0.921 30 T HN -0.113 8.125 8.240 -0.003 0.000 0.488 31 D N 0.057 120.454 120.400 -0.004 0.000 2.477 31 D HA 0.236 nan 4.640 nan 0.000 0.234 31 D C -0.929 175.368 176.300 -0.005 0.000 1.048 31 D CA -1.129 52.868 54.000 -0.004 0.000 0.959 31 D CB 3.018 43.816 40.800 -0.002 0.000 1.408 31 D HN -0.525 7.843 8.370 -0.004 0.000 0.496 32 D N -2.298 118.099 120.400 -0.005 0.000 2.500 32 D HA 0.088 nan 4.640 nan 0.000 0.217 32 D C -0.859 175.438 176.300 -0.006 0.000 1.159 32 D CA 0.111 54.107 54.000 -0.007 0.000 0.828 32 D CB 1.214 42.009 40.800 -0.009 0.000 1.039 32 D HN 0.090 8.457 8.370 -0.005 0.000 0.512 33 Q N -0.573 119.225 119.800 -0.004 0.000 2.294 33 Q HA 0.366 nan 4.340 nan 0.000 0.264 33 Q C -1.949 174.050 176.000 -0.001 0.000 0.992 33 Q CA -0.748 55.053 55.803 -0.003 0.000 0.747 33 Q CB 3.388 32.124 28.738 -0.003 0.000 1.262 33 Q HN -0.371 7.897 8.270 -0.003 0.000 0.452 34 I N 2.807 123.377 120.570 -0.000 0.000 2.582 34 I HA 0.277 nan 4.170 nan 0.000 0.292 34 I C -2.635 173.483 176.117 0.002 0.000 1.066 34 I CA -1.622 59.679 61.300 0.001 0.000 1.053 34 I CB 4.170 42.170 38.000 0.001 0.000 1.241 34 I HN 0.653 8.863 8.210 -0.000 0.000 0.421 35 E N 7.469 127.671 120.200 0.003 0.000 2.200 35 E HA 0.585 nan 4.350 nan 0.000 0.283 35 E C -1.197 175.405 176.600 0.004 0.000 1.015 35 E CA -0.768 55.633 56.400 0.002 0.000 0.819 35 E CB 1.595 31.296 29.700 0.002 0.000 1.081 35 E HN 0.121 8.483 8.360 0.004 0.000 0.397 36 V N 1.228 121.145 119.914 0.004 0.000 2.881 36 V HA 0.764 nan 4.120 nan 0.000 0.316 36 V C 0.244 176.339 176.094 0.001 0.000 1.070 36 V CA -3.026 59.279 62.300 0.008 0.000 0.976 36 V CB 2.014 33.845 31.823 0.012 0.000 1.038 36 V HN 0.755 8.843 8.190 0.003 0.103 0.446 37 T N 3.003 117.559 114.554 0.003 0.000 2.737 37 T HA -0.324 nan 4.350 nan 0.000 0.269 37 T C -0.764 173.931 174.700 -0.009 0.000 1.040 37 T CA 4.729 66.813 62.100 -0.026 0.000 1.142 37 T CB 0.072 68.937 68.868 -0.005 0.000 0.861 37 T HN 0.580 8.833 8.240 0.022 0.000 0.456 38 N N -3.354 115.355 118.700 0.015 0.000 2.745 38 N HA 0.051 nan 4.740 nan 0.000 0.256 38 N C -2.455 173.067 175.510 0.019 0.000 1.268 38 N CA -0.323 52.738 53.050 0.018 0.000 0.887 38 N CB 2.818 41.323 38.487 0.031 0.000 1.575 38 N HN -0.534 7.833 8.380 0.022 0.026 0.496 39 A N -0.160 122.670 122.820 0.016 0.000 2.593 39 A HA 0.612 nan 4.320 nan 0.000 0.290 39 A C -2.268 175.326 177.584 0.017 0.000 1.126 39 A CA -0.524 51.523 52.037 0.017 0.000 0.695 39 A CB 3.313 22.321 19.000 0.014 0.000 1.290 39 A HN 0.005 8.163 8.150 0.014 0.000 0.414 40 T N -1.162 113.403 114.554 0.019 0.000 2.909 40 T HA 0.295 nan 4.350 nan 0.000 0.299 40 T C -2.786 171.928 174.700 0.024 0.000 1.073 40 T CA -0.972 61.140 62.100 0.019 0.000 0.999 40 T CB 2.178 71.056 68.868 0.016 0.000 1.098 40 T HN 0.406 8.659 8.240 0.021 0.000 0.477 41 E N 5.555 125.769 120.200 0.024 0.000 2.259 41 E HA 0.429 nan 4.350 nan 0.000 0.281 41 E C -0.937 175.689 176.600 0.043 0.000 1.027 41 E CA -0.707 55.712 56.400 0.032 0.000 0.838 41 E CB 0.576 30.292 29.700 0.026 0.000 1.066 41 E HN 0.263 8.635 8.360 0.019 0.000 0.401 42 L N 4.399 125.667 121.223 0.075 0.000 2.664 42 L HA 0.267 nan 4.340 nan 0.000 0.233 42 L C -1.086 175.874 176.870 0.150 0.000 1.113 42 L CA -0.064 54.840 54.840 0.106 0.000 0.896 42 L CB 1.196 43.368 42.059 0.188 0.000 1.163 42 L HN 0.604 8.881 8.230 0.078 0.000 0.497 43 V N -0.448 119.537 119.914 0.118 0.000 2.333 43 V HA 0.133 nan 4.120 nan 0.000 0.274 43 V C -1.276 174.854 176.094 0.060 0.000 1.028 43 V CA -1.670 60.696 62.300 0.109 0.000 0.851 43 V CB -0.366 31.490 31.823 0.055 0.000 1.000 43 V HN -0.457 8.089 8.190 0.082 -0.307 0.456 44 Q N 8.227 128.061 119.800 0.057 0.000 2.286 44 Q HA 0.030 nan 4.340 nan 0.000 0.267 44 Q C -0.229 175.797 176.000 0.044 0.000 1.028 44 Q CA -0.316 55.512 55.803 0.043 0.000 0.901 44 Q CB 0.693 29.456 28.738 0.041 0.000 1.183 44 Q HN 0.649 8.859 8.270 0.070 0.101 0.392 45 S N 4.689 120.412 115.700 0.037 0.000 2.846 45 S HA 0.163 nan 4.470 nan 0.000 0.249 45 S C -1.174 173.450 174.600 0.040 0.000 1.028 45 S CA -0.796 57.426 58.200 0.038 0.000 1.043 45 S CB 0.468 63.683 63.200 0.025 0.000 0.990 45 S HN 0.258 8.587 8.310 0.032 0.000 0.564 46 S N 0.109 115.832 115.700 0.039 0.000 2.540 46 S HA 0.243 nan 4.470 nan 0.000 0.275 46 S C -1.329 173.295 174.600 0.039 0.000 1.123 46 S CA -0.632 57.590 58.200 0.037 0.000 0.907 46 S CB 2.207 65.424 63.200 0.028 0.000 1.081 46 S HN -0.702 7.630 8.310 0.038 0.000 0.476 47 S N 2.493 118.216 115.700 0.038 0.000 2.690 47 S HA 0.403 nan 4.470 nan 0.000 0.291 47 S C 1.179 175.798 174.600 0.031 0.000 1.138 47 S CA -1.449 56.774 58.200 0.038 0.000 1.013 47 S CB 1.555 64.779 63.200 0.040 0.000 1.053 47 S HN -0.022 8.310 8.310 0.036 0.000 0.539 48 T N -0.150 114.423 114.554 0.030 0.000 2.995 48 T HA 0.055 nan 4.350 nan 0.000 0.269 48 T C 1.405 176.119 174.700 0.023 0.000 1.091 48 T CA 0.302 62.417 62.100 0.025 0.000 1.128 48 T CB 0.351 69.235 68.868 0.026 0.000 0.891 48 T HN 0.224 8.484 8.240 0.034 0.000 0.492 49 G N 2.161 110.976 108.800 0.025 0.000 2.175 49 G HA2 -0.396 nan 3.960 nan 0.000 0.244 49 G HA3 -0.396 nan 3.960 nan 0.000 0.244 49 G C -1.327 173.584 174.900 0.019 0.000 0.982 49 G CA -0.186 44.927 45.100 0.021 0.000 0.641 49 G HN -0.127 8.150 8.290 0.028 0.030 0.527 50 K N -0.624 119.789 120.400 0.021 0.000 2.422 50 K HA 0.334 nan 4.320 nan 0.000 0.251 50 K C -1.327 175.287 176.600 0.024 0.000 0.933 50 K CA -1.540 54.758 56.287 0.018 0.000 0.798 50 K CB 3.455 35.965 32.500 0.017 0.000 1.238 50 K HN -0.476 7.730 8.250 0.024 0.059 0.428 51 I N 3.794 124.376 120.570 0.020 0.000 2.347 51 I HA 0.036 nan 4.170 nan 0.000 0.294 51 I C -0.690 175.446 176.117 0.032 0.000 1.090 51 I CA -0.629 60.687 61.300 0.027 0.000 1.314 51 I CB -0.021 37.986 38.000 0.011 0.000 1.423 51 I HN 0.661 8.773 8.210 0.013 0.106 0.503 52 c N 9.407 128.034 118.600 0.045 0.000 2.642 52 c HA -0.162 nan 4.570 nan 0.000 0.420 52 c C 0.472 174.593 174.090 0.050 0.000 1.349 52 c CA 0.754 57.108 56.329 0.043 0.000 1.821 52 c CB -1.119 41.419 42.510 0.047 0.000 2.637 52 c HN 0.200 8.462 8.230 0.054 0.000 0.605 53 N N 2.999 121.720 118.700 0.035 0.000 2.362 53 N HA -0.227 nan 4.740 nan 0.000 0.211 53 N C -0.762 174.771 175.510 0.038 0.000 1.170 53 N CA -0.161 52.910 53.050 0.036 0.000 0.828 53 N CB 0.234 38.734 38.487 0.021 0.000 1.034 53 N HN 0.594 8.990 8.380 0.026 0.000 0.475 54 N N -1.749 116.972 118.700 0.036 0.000 2.446 54 N HA 0.271 nan 4.740 nan 0.000 0.272 54 N C -2.376 173.118 175.510 -0.026 0.000 1.127 54 N CA -1.508 51.544 53.050 0.003 0.000 0.896 54 N CB 3.410 41.896 38.487 -0.002 0.000 1.658 54 N HN -0.861 7.442 8.380 0.047 0.105 0.483 55 P HA -0.013 nan 4.420 nan 0.000 0.241 55 P C -0.887 176.294 177.300 -0.198 0.000 1.191 55 P CA 0.922 63.908 63.100 -0.189 0.000 0.771 55 P CB 0.278 31.828 31.700 -0.252 0.000 0.929 56 H N -1.835 117.289 119.070 0.089 0.000 2.495 56 H HA 0.183 nan 4.556 nan 0.000 0.350 56 H C -0.911 174.459 175.328 0.069 0.000 1.202 56 H CA -1.113 55.002 56.048 0.112 0.000 1.322 56 H CB 1.538 31.415 29.762 0.192 0.000 1.544 56 H HN -0.171 8.052 8.280 -0.008 0.053 0.565 57 R N 2.241 122.858 120.500 0.195 0.000 2.308 57 R HA 0.063 nan 4.340 nan 0.000 0.325 57 R C -0.727 175.644 176.300 0.119 0.000 1.161 57 R CA -0.687 55.490 56.100 0.128 0.000 1.022 57 R CB -0.410 29.960 30.300 0.117 0.000 1.091 57 R HN 0.139 8.910 8.270 0.230 -0.363 0.497 58 I N 6.349 126.964 120.570 0.074 0.000 2.416 58 I HA 0.036 nan 4.170 nan 0.000 0.288 58 I C -1.081 175.039 176.117 0.004 0.000 1.051 58 I CA -0.021 61.290 61.300 0.019 0.000 1.375 58 I CB 0.513 38.512 38.000 -0.002 0.000 1.407 58 I HN 0.009 8.261 8.210 0.070 0.000 0.516 59 L N 9.926 131.121 121.223 -0.047 0.000 2.280 59 L HA 0.311 nan 4.340 nan 0.000 0.287 59 L C -2.228 174.429 176.870 -0.355 0.000 1.023 59 L CA -1.495 53.270 54.840 -0.126 0.000 0.819 59 L CB 2.646 44.654 42.059 -0.085 0.000 1.212 59 L HN 0.708 8.899 8.230 -0.065 0.000 0.420 60 D N 6.425 126.697 120.400 -0.212 0.000 2.317 60 D HA 0.198 nan 4.640 nan 0.000 0.252 60 D C 0.514 176.656 176.300 -0.263 0.000 1.174 60 D CA -0.599 53.263 54.000 -0.229 0.000 0.866 60 D CB 1.459 42.204 40.800 -0.092 0.000 1.127 60 D HN 0.297 8.606 8.370 -0.101 0.000 0.467 61 G N 4.094 112.602 108.800 -0.487 0.000 2.598 61 G HA2 -0.113 nan 3.960 nan 0.000 0.215 61 G HA3 -0.113 nan 3.960 nan 0.000 0.215 61 G C 0.444 175.317 174.900 -0.045 0.000 1.131 61 G CA 0.155 44.946 45.100 -0.516 0.000 0.785 61 G HN 0.375 8.388 8.290 -0.462 0.000 0.539 62 I N -0.354 120.230 120.570 0.024 0.000 4.907 62 I HA -0.675 nan 4.170 nan 0.000 0.038 62 I C -1.221 174.955 176.117 0.098 0.000 0.635 62 I CA 1.926 63.280 61.300 0.091 0.000 0.208 62 I CB -2.070 36.027 38.000 0.160 0.000 0.321 62 I HN 0.204 8.682 8.210 -0.043 -0.294 0.150 63 D N 0.929 121.424 120.400 0.159 0.000 2.587 63 D HA 0.088 nan 4.640 nan 0.000 0.233 63 D C -0.740 175.599 176.300 0.064 0.000 1.213 63 D CA -1.289 52.814 54.000 0.171 0.000 0.827 63 D CB -0.807 40.202 40.800 0.347 0.000 1.006 63 D HN -0.036 8.457 8.370 0.205 0.000 0.490 64 c N -0.391 118.190 118.600 -0.031 0.000 2.417 64 c HA 0.489 nan 4.570 nan 0.000 0.324 64 c C -0.289 173.719 174.090 -0.138 0.000 1.240 64 c CA -0.735 55.484 56.329 -0.184 0.000 1.632 64 c CB 2.093 44.390 42.510 -0.355 0.000 2.241 64 c HN -0.217 7.806 8.230 -0.011 0.201 0.499 65 T N 0.398 114.883 114.554 -0.116 0.000 2.882 65 T HA 0.305 nan 4.350 nan 0.000 0.287 65 T C 0.861 175.392 174.700 -0.281 0.000 1.014 65 T CA -1.507 60.531 62.100 -0.104 0.000 1.049 65 T CB 1.551 70.398 68.868 -0.034 0.000 1.001 65 T HN 0.358 8.531 8.240 -0.112 0.000 0.525 66 L N 1.955 122.838 121.223 -0.566 0.000 2.042 66 L HA -0.254 nan 4.340 nan 0.000 0.210 66 L C 1.030 177.554 176.870 -0.576 0.000 1.076 66 L CA 3.313 57.565 54.840 -0.981 0.000 0.749 66 L CB 0.016 41.266 42.059 -1.349 0.000 0.893 66 L HN 0.192 8.420 8.230 -0.497 -0.296 0.432 67 I N -2.097 118.221 120.570 -0.420 0.000 2.286 67 I HA -0.520 nan 4.170 nan 0.000 0.248 67 I C 2.048 178.003 176.117 -0.270 0.000 1.115 67 I CA 2.948 64.030 61.300 -0.364 0.000 1.392 67 I CB -1.644 36.163 38.000 -0.321 0.000 1.065 67 I HN -0.073 7.924 8.210 -0.355 0.000 0.418 68 D N 0.054 120.358 120.400 -0.160 0.000 2.117 68 D HA -0.231 nan 4.640 nan 0.000 0.198 68 D C 2.275 178.480 176.300 -0.159 0.000 0.982 68 D CA 3.712 57.643 54.000 -0.115 0.000 0.828 68 D CB -0.323 40.442 40.800 -0.058 0.000 0.967 68 D HN -0.541 7.757 8.370 -0.119 0.000 0.464 69 A N -0.093 122.590 122.820 -0.229 0.000 1.940 69 A HA -0.236 nan 4.320 nan 0.000 0.219 69 A C 1.560 179.085 177.584 -0.098 0.000 1.176 69 A CA 2.995 54.931 52.037 -0.168 0.000 0.631 69 A CB -0.476 18.331 19.000 -0.321 0.000 0.814 69 A HN -0.223 7.755 8.150 -0.285 0.000 0.446 70 L N -2.142 118.954 121.223 -0.212 0.000 2.005 70 L HA -0.208 nan 4.340 nan 0.000 0.207 70 L C 1.428 178.211 176.870 -0.145 0.000 1.072 70 L CA 2.876 57.571 54.840 -0.241 0.000 0.744 70 L CB 0.072 41.852 42.059 -0.465 0.000 0.895 70 L HN -0.378 7.565 8.230 -0.299 0.107 0.433 71 L N -4.552 116.531 121.223 -0.234 0.000 2.083 71 L HA -0.314 nan 4.340 nan 0.000 0.209 71 L C 0.925 177.788 176.870 -0.012 0.000 1.083 71 L CA 2.090 56.780 54.840 -0.249 0.000 0.752 71 L CB 0.557 42.242 42.059 -0.623 0.000 0.899 71 L HN 0.098 8.151 8.230 -0.294 0.000 0.433 72 G N -5.933 102.895 108.800 0.048 0.000 2.427 72 G HA2 -0.415 nan 3.960 nan 0.000 0.193 72 G HA3 -0.415 nan 3.960 nan 0.000 0.193 72 G C -1.348 173.609 174.900 0.095 0.000 1.086 72 G CA -0.816 44.328 45.100 0.073 0.000 0.818 72 G HN 0.075 8.357 8.290 -0.013 0.000 0.490 73 D N 2.068 122.518 120.400 0.083 0.000 2.493 73 D HA 0.071 nan 4.640 nan 0.000 0.240 73 D C -0.181 176.091 176.300 -0.045 0.000 1.142 73 D CA -1.148 52.837 54.000 -0.025 0.000 0.872 73 D CB 0.766 41.557 40.800 -0.016 0.000 1.173 73 D HN -0.643 7.769 8.370 0.070 0.000 0.467 74 P HA -0.302 nan 4.420 nan 0.000 0.217 74 P C 1.108 178.444 177.300 0.060 0.000 1.158 74 P CA 2.651 65.765 63.100 0.023 0.000 0.887 74 P CB -0.018 31.704 31.700 0.037 0.000 0.792 75 H N -4.528 114.547 119.070 0.008 0.000 2.546 75 H HA -0.010 nan 4.556 nan 0.000 0.277 75 H C 0.763 176.117 175.328 0.043 0.000 1.004 75 H CA 2.363 58.425 56.048 0.023 0.000 1.231 75 H CB -0.765 29.004 29.762 0.012 0.000 1.382 75 H HN -0.120 8.545 8.280 0.193 -0.268 0.580 76 c N 0.377 118.818 118.600 -0.266 0.000 2.778 76 c HA 0.283 nan 4.570 nan 0.000 0.294 76 c C 0.390 174.541 174.090 0.102 0.000 1.331 76 c CA -0.933 55.349 56.329 -0.080 0.000 1.741 76 c CB -0.827 41.581 42.510 -0.170 0.000 2.106 76 c HN 0.057 7.973 8.230 -0.213 0.187 0.603 77 D N 2.130 122.549 120.400 0.032 0.000 2.309 77 D HA -0.165 nan 4.640 nan 0.000 0.212 77 D C 1.694 177.995 176.300 0.002 0.000 0.968 77 D CA 3.501 57.522 54.000 0.035 0.000 0.882 77 D CB -0.339 40.474 40.800 0.021 0.000 0.918 77 D HN 0.123 8.335 8.370 0.011 0.164 0.503 78 V N -1.075 118.792 119.914 -0.079 0.000 2.469 78 V HA -0.305 nan 4.120 nan 0.000 0.251 78 V C 1.698 177.585 176.094 -0.345 0.000 1.064 78 V CA 2.759 64.894 62.300 -0.275 0.000 1.066 78 V CB -0.606 30.901 31.823 -0.526 0.000 0.667 78 V HN -0.270 7.841 8.190 -0.045 0.051 0.461 79 F N -3.791 116.166 119.950 0.012 0.000 2.773 79 F HA 0.100 nan 4.527 nan 0.000 0.304 79 F C -0.015 175.841 175.800 0.093 0.000 1.129 79 F CA 0.064 58.099 58.000 0.059 0.000 1.378 79 F CB -0.584 38.458 39.000 0.071 0.000 1.095 79 F HN -0.281 7.981 8.300 0.171 0.141 0.565 80 Q N -0.038 119.860 119.800 0.164 0.000 2.330 80 Q HA -0.294 nan 4.340 nan 0.000 0.279 80 Q C 0.100 176.195 176.000 0.158 0.000 1.024 80 Q CA 1.451 57.346 55.803 0.153 0.000 0.900 80 Q CB -0.043 28.747 28.738 0.086 0.000 1.221 80 Q HN -0.641 7.610 8.270 0.086 0.070 0.396 81 N N -1.561 117.253 118.700 0.190 0.000 2.713 81 N HA -0.459 nan 4.740 nan 0.000 0.251 81 N C -0.950 174.661 175.510 0.168 0.000 1.117 81 N CA 1.438 54.583 53.050 0.159 0.000 0.770 81 N CB -1.102 37.441 38.487 0.094 0.000 1.137 81 N HN 0.584 9.102 8.380 0.230 0.000 0.566 82 E N -1.763 118.591 120.200 0.258 0.000 2.369 82 E HA 0.165 nan 4.350 nan 0.000 0.255 82 E C -1.032 175.768 176.600 0.334 0.000 1.172 82 E CA -0.959 55.620 56.400 0.298 0.000 0.932 82 E CB 1.958 31.894 29.700 0.394 0.000 1.040 82 E HN -0.495 7.990 8.360 0.303 0.057 0.454 83 T N -4.808 109.934 114.554 0.314 0.000 2.864 83 T HA 0.868 nan 4.350 nan 0.000 0.299 83 T C -1.515 173.366 174.700 0.302 0.000 1.166 83 T CA -1.642 60.515 62.100 0.096 0.000 1.007 83 T CB 2.279 71.114 68.868 -0.054 0.000 1.219 83 T HN -0.165 8.267 8.240 0.320 0.000 0.506 84 W N -2.634 118.717 121.300 0.085 0.000 3.275 84 W HA 0.390 nan 4.660 nan 0.000 0.306 84 W C -1.801 174.749 176.519 0.051 0.000 1.259 84 W CA -0.467 56.919 57.345 0.069 0.000 1.194 84 W CB 1.392 30.915 29.460 0.106 0.000 1.375 84 W HN -0.105 7.686 8.180 -0.648 0.000 0.564 85 D N 0.027 120.550 120.400 0.204 0.000 2.240 85 D HA 0.181 nan 4.640 nan 0.000 0.206 85 D C -0.935 175.425 176.300 0.100 0.000 0.963 85 D CA 2.673 56.764 54.000 0.152 0.000 0.863 85 D CB 2.163 43.087 40.800 0.206 0.000 0.973 85 D HN 0.378 8.767 8.370 0.219 0.112 0.501 86 L N -2.993 118.292 121.223 0.102 0.000 2.476 86 L HA 0.391 nan 4.340 nan 0.000 0.269 86 L C -2.886 173.998 176.870 0.022 0.000 0.965 86 L CA -0.011 54.765 54.840 -0.107 0.000 0.845 86 L CB 3.190 44.950 42.059 -0.499 0.000 1.259 86 L HN -0.548 7.788 8.230 0.177 0.000 0.403 87 F N 8.758 128.528 119.950 -0.299 0.000 2.391 87 F HA 0.497 nan 4.527 nan 0.000 0.359 87 F C -1.914 173.685 175.800 -0.335 0.000 1.122 87 F CA -1.770 55.910 58.000 -0.533 0.000 1.120 87 F CB 1.944 40.284 39.000 -1.099 0.000 1.142 87 F HN 0.185 8.498 8.300 0.022 0.000 0.483 88 V N 9.135 128.878 119.914 -0.285 0.000 2.406 88 V HA 0.169 nan 4.120 nan 0.000 0.272 88 V C -1.323 174.705 176.094 -0.110 0.000 1.043 88 V CA -0.644 61.569 62.300 -0.146 0.000 0.915 88 V CB -0.231 31.500 31.823 -0.154 0.000 0.988 88 V HN 0.683 8.553 8.190 -0.532 0.000 0.466 89 E N 7.915 128.129 120.200 0.024 0.000 2.216 89 E HA 0.428 nan 4.350 nan 0.000 0.279 89 E C -1.283 175.318 176.600 0.001 0.000 0.997 89 E CA -0.776 55.651 56.400 0.046 0.000 0.817 89 E CB 2.345 32.075 29.700 0.050 0.000 1.096 89 E HN 0.713 9.086 8.360 0.021 0.000 0.393 90 R N 2.449 122.950 120.500 0.002 0.000 2.598 90 R HA 0.417 nan 4.340 nan 0.000 0.279 90 R C 1.775 178.089 176.300 0.024 0.000 0.984 90 R CA -2.745 53.360 56.100 0.008 0.000 0.999 90 R CB 1.238 31.547 30.300 0.015 0.000 1.114 90 R HN 0.660 8.934 8.270 0.006 0.000 0.493 91 S N 4.003 119.715 115.700 0.021 0.000 2.442 91 S HA -0.191 nan 4.470 nan 0.000 0.236 91 S C 0.765 175.391 174.600 0.043 0.000 1.007 91 S CA 3.039 61.253 58.200 0.023 0.000 0.965 91 S CB -0.207 63.001 63.200 0.014 0.000 0.773 91 S HN 0.686 9.366 8.310 0.015 -0.362 0.504 92 K N -1.003 119.434 120.400 0.062 0.000 2.426 92 K HA 0.088 nan 4.320 nan 0.000 0.193 92 K C -0.135 176.573 176.600 0.181 0.000 1.028 92 K CA -1.084 55.263 56.287 0.099 0.000 1.047 92 K CB -0.185 32.372 32.500 0.094 0.000 0.821 92 K HN -0.095 8.131 8.250 0.052 0.055 0.513 93 A N 0.405 123.312 122.820 0.145 0.000 2.466 93 A HA -0.010 nan 4.320 nan 0.000 0.238 93 A C -0.933 176.786 177.584 0.224 0.000 1.074 93 A CA 0.753 52.885 52.037 0.157 0.000 0.774 93 A CB 0.583 19.618 19.000 0.058 0.000 1.015 93 A HN -0.606 7.530 8.150 0.093 0.069 0.498 94 F N -0.837 119.180 119.950 0.113 0.000 2.631 94 F HA 0.327 nan 4.527 nan 0.000 0.308 94 F C -1.945 173.964 175.800 0.182 0.000 1.097 94 F CA -1.624 56.421 58.000 0.075 0.000 0.952 94 F CB 2.717 41.711 39.000 -0.010 0.000 1.307 94 F HN -0.139 8.047 8.300 -0.190 0.000 0.450 95 S N -0.270 115.536 115.700 0.176 0.000 2.578 95 S HA 0.087 nan 4.470 nan 0.000 0.283 95 S C -1.530 173.220 174.600 0.251 0.000 1.195 95 S CA -0.195 58.117 58.200 0.186 0.000 1.050 95 S CB 1.633 64.964 63.200 0.218 0.000 1.012 95 S HN 0.121 8.559 8.310 0.213 0.000 0.511 96 N N 2.297 121.130 118.700 0.221 0.000 2.620 96 N HA 0.099 nan 4.740 nan 0.000 0.277 96 N C -2.652 172.925 175.510 0.111 0.000 1.726 96 N CA 0.313 53.485 53.050 0.204 0.000 0.840 96 N CB 0.773 39.428 38.487 0.280 0.000 1.379 96 N HN 0.247 9.109 8.380 0.225 -0.347 0.506 97 c N -2.036 116.601 118.600 0.061 0.000 3.236 97 c HA 0.380 nan 4.570 nan 0.000 0.376 97 c C -1.447 172.636 174.090 -0.012 0.000 2.349 97 c CA -1.904 54.368 56.329 -0.094 0.000 1.235 97 c CB 2.300 44.563 42.510 -0.411 0.000 2.754 97 c HN -0.416 7.889 8.230 0.125 0.000 0.443 98 Y N 2.119 122.298 120.300 -0.201 0.000 2.811 98 Y HA -0.130 nan 4.550 nan 0.000 0.334 98 Y C -1.726 174.305 175.900 0.219 0.000 1.247 98 Y CA -0.078 58.044 58.100 0.035 0.000 1.526 98 Y CB 0.386 38.871 38.460 0.042 0.000 1.284 98 Y HN 0.026 8.131 8.280 -0.290 0.000 0.586 99 P HA 0.055 nan 4.420 nan 0.000 0.271 99 P C -2.199 175.302 177.300 0.336 0.000 1.226 99 P CA 0.107 63.283 63.100 0.126 0.000 0.765 99 P CB 0.248 31.906 31.700 -0.069 0.000 0.835 100 Y N 0.231 120.613 120.300 0.136 0.000 2.638 100 Y HA 0.725 nan 4.550 nan 0.000 0.339 100 Y C -2.276 173.634 175.900 0.016 0.000 1.084 100 Y CA -2.820 55.330 58.100 0.083 0.000 1.068 100 Y CB 3.327 41.790 38.460 0.005 0.000 1.294 100 Y HN -0.303 7.943 8.280 -0.057 0.000 0.480 101 D N -2.866 117.575 120.400 0.068 0.000 2.661 101 D HA 0.126 nan 4.640 nan 0.000 0.228 101 D C -2.143 174.186 176.300 0.048 0.000 1.183 101 D CA -1.443 52.525 54.000 -0.053 0.000 0.844 101 D CB 3.568 44.325 40.800 -0.072 0.000 1.555 101 D HN 0.130 8.597 8.370 0.161 0.000 0.453 102 V N -0.032 119.919 119.914 0.062 0.000 2.326 102 V HA 0.354 nan 4.120 nan 0.000 0.281 102 V C -0.749 175.326 176.094 -0.032 0.000 1.015 102 V CA -2.973 59.325 62.300 -0.003 0.000 0.823 102 V CB 1.012 32.903 31.823 0.112 0.000 1.009 102 V HN 0.347 8.567 8.190 0.050 0.000 0.436 103 P HA -0.215 nan 4.420 nan 0.000 0.217 103 P C -0.437 176.879 177.300 0.027 0.000 1.158 103 P CA 2.376 65.443 63.100 -0.055 0.000 0.887 103 P CB 0.384 32.041 31.700 -0.072 0.000 0.792 104 D N -4.333 116.105 120.400 0.065 0.000 2.795 104 D HA 0.177 nan 4.640 nan 0.000 0.335 104 D C 0.016 176.377 176.300 0.102 0.000 1.262 104 D CA -2.258 51.807 54.000 0.109 0.000 0.885 104 D CB -0.178 40.718 40.800 0.159 0.000 1.047 104 D HN -0.216 8.183 8.370 0.049 0.000 0.500 105 Y N 4.868 125.144 120.300 -0.039 0.000 2.139 105 Y HA -0.619 nan 4.550 nan 0.000 0.282 105 Y C 0.024 175.871 175.900 -0.088 0.000 1.179 105 Y CA 4.266 62.322 58.100 -0.072 0.000 1.161 105 Y CB 0.219 38.633 38.460 -0.076 0.000 0.970 105 Y HN -0.290 8.052 8.280 0.191 0.053 0.511 106 A N -3.251 119.660 122.820 0.153 0.000 1.908 106 A HA -0.419 nan 4.320 nan 0.000 0.218 106 A C 2.252 179.800 177.584 -0.060 0.000 1.181 106 A CA 3.187 55.257 52.037 0.055 0.000 0.627 106 A CB -1.361 17.677 19.000 0.063 0.000 0.818 106 A HN 0.431 8.670 8.150 0.184 0.021 0.445 107 S N -0.115 115.560 115.700 -0.043 0.000 2.368 107 S HA -0.257 nan 4.470 nan 0.000 0.224 107 S C 1.828 176.248 174.600 -0.300 0.000 1.029 107 S CA 3.601 61.745 58.200 -0.093 0.000 0.988 107 S CB -0.000 63.230 63.200 0.052 0.000 0.838 107 S HN -0.617 7.990 8.310 0.022 -0.285 0.462 108 L N 1.805 122.791 121.223 -0.395 0.000 2.046 108 L HA -0.294 nan 4.340 nan 0.000 0.208 108 L C 0.783 177.324 176.870 -0.548 0.000 1.077 108 L CA 2.875 57.326 54.840 -0.648 0.000 0.747 108 L CB -0.393 41.317 42.059 -0.581 0.000 0.896 108 L HN -0.396 7.686 8.230 -0.247 0.000 0.432 109 R N -1.470 118.719 120.500 -0.519 0.000 2.105 109 R HA -0.449 nan 4.340 nan 0.000 0.239 109 R C 2.248 178.362 176.300 -0.309 0.000 1.135 109 R CA 3.708 59.532 56.100 -0.460 0.000 0.967 109 R CB -0.350 29.690 30.300 -0.432 0.000 0.861 109 R HN 0.395 8.341 8.270 -0.539 0.000 0.442 110 S N -0.248 115.307 115.700 -0.241 0.000 2.345 110 S HA -0.244 nan 4.470 nan 0.000 0.220 110 S C 1.872 176.372 174.600 -0.166 0.000 1.031 110 S CA 3.200 61.305 58.200 -0.159 0.000 0.996 110 S CB -0.115 63.018 63.200 -0.112 0.000 0.882 110 S HN -0.567 7.509 8.310 -0.244 0.087 0.445 111 L N 1.384 122.454 121.223 -0.255 0.000 1.990 111 L HA -0.409 nan 4.340 nan 0.000 0.213 111 L C 1.992 178.723 176.870 -0.231 0.000 1.072 111 L CA 3.443 58.112 54.840 -0.286 0.000 0.755 111 L CB 0.161 41.907 42.059 -0.521 0.000 0.889 111 L HN 0.040 8.086 8.230 -0.307 0.000 0.432 112 V N -2.420 117.332 119.914 -0.270 0.000 2.307 112 V HA -0.452 nan 4.120 nan 0.000 0.245 112 V C 1.676 177.784 176.094 0.022 0.000 1.045 112 V CA 3.999 66.199 62.300 -0.166 0.000 1.024 112 V CB -1.039 30.626 31.823 -0.263 0.000 0.651 112 V HN -0.117 7.857 8.190 -0.361 0.000 0.449 113 A N -1.176 121.636 122.820 -0.012 0.000 1.948 113 A HA -0.357 nan 4.320 nan 0.000 0.220 113 A C 2.106 179.831 177.584 0.236 0.000 1.177 113 A CA 3.493 55.621 52.037 0.151 0.000 0.636 113 A CB -0.628 18.365 19.000 -0.011 0.000 0.815 113 A HN 0.050 8.114 8.150 -0.143 0.000 0.449 114 S N -4.413 111.331 115.700 0.072 0.000 2.501 114 S HA -0.134 nan 4.470 nan 0.000 0.220 114 S C 1.780 176.366 174.600 -0.023 0.000 0.997 114 S CA 2.514 60.743 58.200 0.050 0.000 0.919 114 S CB -0.089 63.124 63.200 0.022 0.000 0.778 114 S HN 0.076 8.389 8.310 0.006 0.000 0.523 115 S N 2.329 117.997 115.700 -0.053 0.000 2.355 115 S HA -0.233 nan 4.470 nan 0.000 0.222 115 S C 1.281 175.729 174.600 -0.254 0.000 1.031 115 S CA 1.840 59.974 58.200 -0.111 0.000 0.993 115 S CB 0.001 63.147 63.200 -0.091 0.000 0.859 115 S HN -0.639 7.528 8.310 -0.029 0.126 0.453 116 G N 0.354 108.898 108.800 -0.426 0.000 2.143 116 G HA2 -0.318 nan 3.960 nan 0.000 0.249 116 G HA3 -0.318 nan 3.960 nan 0.000 0.249 116 G C -2.104 171.944 174.900 -1.420 0.000 0.981 116 G CA 0.695 45.060 45.100 -1.225 0.000 0.665 116 G HN -0.200 7.993 8.290 -0.162 0.000 0.528 117 T N -1.523 112.553 114.554 -0.797 0.000 2.916 117 T HA 0.523 nan 4.350 nan 0.000 0.305 117 T C -1.572 173.121 174.700 -0.012 0.000 1.119 117 T CA -0.893 60.966 62.100 -0.401 0.000 1.008 117 T CB 1.888 70.628 68.868 -0.213 0.000 1.129 117 T HN -0.590 7.354 8.240 -0.494 0.000 0.480 118 L N 3.824 125.175 121.223 0.214 0.000 2.910 118 L HA 0.362 nan 4.340 nan 0.000 0.252 118 L C -0.471 176.637 176.870 0.396 0.000 1.195 118 L CA -1.076 54.008 54.840 0.407 0.000 1.003 118 L CB 0.848 43.176 42.059 0.448 0.000 1.328 118 L HN 0.727 9.066 8.230 0.182 0.000 0.540 119 E N 0.919 121.249 120.200 0.216 0.000 2.606 119 E HA -0.320 nan 4.350 nan 0.000 0.248 119 E C -1.679 174.953 176.600 0.053 0.000 1.005 119 E CA 1.402 57.861 56.400 0.099 0.000 0.946 119 E CB -0.081 29.618 29.700 -0.003 0.000 0.928 119 E HN -0.732 7.639 8.360 0.145 0.076 0.494 120 F N 7.066 126.881 119.950 -0.226 0.000 2.507 120 F HA 0.543 nan 4.527 nan 0.000 0.325 120 F C -1.603 173.942 175.800 -0.425 0.000 1.116 120 F CA -1.184 56.523 58.000 -0.488 0.000 0.930 120 F CB 2.802 41.472 39.000 -0.550 0.000 1.146 120 F HN -0.197 8.434 8.300 0.080 -0.284 0.447 121 I N 7.725 127.540 120.570 -1.259 0.000 2.378 121 I HA 0.282 nan 4.170 nan 0.000 0.291 121 I C -1.015 174.487 176.117 -1.025 0.000 0.992 121 I CA -2.282 58.437 61.300 -0.968 0.000 1.154 121 I CB 1.994 39.309 38.000 -1.143 0.000 1.315 121 I HN 0.689 7.853 8.210 -1.745 0.000 0.448 122 T N 8.270 122.551 114.554 -0.454 0.000 2.856 122 T HA 0.189 nan 4.350 nan 0.000 0.292 122 T C -0.966 173.693 174.700 -0.068 0.000 0.980 122 T CA -0.447 61.544 62.100 -0.183 0.000 1.091 122 T CB 0.427 69.332 68.868 0.061 0.000 0.936 122 T HN 0.227 8.298 8.240 -0.282 0.000 0.503 123 E N 5.336 125.584 120.200 0.081 0.000 2.263 123 E HA 0.314 nan 4.350 nan 0.000 0.264 123 E C 0.005 176.627 176.600 0.036 0.000 0.923 123 E CA -1.543 54.880 56.400 0.038 0.000 0.802 123 E CB 2.957 32.667 29.700 0.015 0.000 1.228 123 E HN 0.394 8.779 8.360 0.222 0.107 0.417 124 G N 1.448 110.175 108.800 -0.122 0.000 3.343 124 G HA2 0.145 nan 3.960 nan 0.000 0.264 124 G HA3 0.145 nan 3.960 nan 0.000 0.264 124 G C -0.865 173.904 174.900 -0.218 0.000 0.884 124 G CA -0.468 44.573 45.100 -0.098 0.000 1.916 124 G HN 0.514 8.700 8.290 -0.174 0.000 0.618 125 F N 2.357 122.257 119.950 -0.084 0.000 2.495 125 F HA -0.083 nan 4.527 nan 0.000 0.365 125 F C -0.004 175.468 175.800 -0.546 0.000 1.090 125 F CA 0.709 58.493 58.000 -0.361 0.000 1.235 125 F CB 0.960 39.776 39.000 -0.306 0.000 1.119 125 F HN -0.619 7.827 8.300 0.309 0.040 0.562 126 T N 6.175 120.430 114.554 -0.498 0.000 2.770 126 T HA 0.161 nan 4.350 nan 0.000 0.297 126 T C -0.776 173.630 174.700 -0.489 0.000 0.997 126 T CA -0.446 61.430 62.100 -0.373 0.000 0.949 126 T CB 0.025 68.769 68.868 -0.206 0.000 0.941 126 T HN 0.183 8.122 8.240 -0.501 0.000 0.457 127 W N 6.638 127.976 121.300 0.063 0.000 2.367 127 W HA 0.083 nan 4.660 nan 0.000 0.329 127 W C -0.354 176.152 176.519 -0.021 0.000 1.066 127 W CA -1.425 55.930 57.345 0.016 0.000 1.435 127 W CB 0.227 29.693 29.460 0.010 0.000 1.296 127 W HN 0.169 8.328 8.180 -0.035 0.000 0.401 128 T N -0.862 113.756 114.554 0.106 0.000 2.767 128 T HA 0.272 nan 4.350 nan 0.000 0.288 128 T C 0.560 175.271 174.700 0.018 0.000 0.963 128 T CA -0.814 61.313 62.100 0.046 0.000 1.019 128 T CB 0.131 69.004 68.868 0.008 0.000 0.923 128 T HN 0.169 8.456 8.240 0.079 0.000 0.468 129 G N 4.027 112.827 108.800 -0.001 0.000 2.159 129 G HA2 -0.320 nan 3.960 nan 0.000 0.227 129 G HA3 -0.320 nan 3.960 nan 0.000 0.227 129 G C -2.291 172.553 174.900 -0.094 0.000 0.986 129 G CA 0.143 45.220 45.100 -0.038 0.000 0.651 129 G HN 0.587 8.886 8.290 0.014 0.000 0.523 130 V N -6.186 113.674 119.914 -0.090 0.000 3.001 130 V HA 0.685 nan 4.120 nan 0.000 0.314 130 V C -0.653 175.401 176.094 -0.067 0.000 1.099 130 V CA -3.296 58.914 62.300 -0.151 0.000 0.989 130 V CB 2.126 33.781 31.823 -0.280 0.000 1.040 130 V HN -0.759 7.418 8.190 -0.022 0.000 0.434 131 T N 5.398 119.906 114.554 -0.078 0.000 2.794 131 T HA 0.255 nan 4.350 nan 0.000 0.296 131 T C -0.630 174.018 174.700 -0.086 0.000 0.949 131 T CA 0.370 62.425 62.100 -0.075 0.000 1.101 131 T CB 0.108 68.913 68.868 -0.105 0.000 0.905 131 T HN 0.409 8.493 8.240 -0.086 0.104 0.516 132 Q N 4.611 124.382 119.800 -0.048 0.000 2.171 132 Q HA 0.370 nan 4.340 nan 0.000 0.217 132 Q C 0.024 175.981 176.000 -0.071 0.000 0.995 132 Q CA -0.329 55.449 55.803 -0.041 0.000 0.979 132 Q CB 1.396 30.163 28.738 0.048 0.000 1.152 132 Q HN 0.337 8.594 8.270 -0.022 0.000 0.525 133 N N -4.336 114.336 118.700 -0.048 0.000 2.725 133 N HA -0.327 nan 4.740 nan 0.000 0.249 133 N C -0.040 175.396 175.510 -0.124 0.000 1.103 133 N CA 0.992 54.020 53.050 -0.038 0.000 0.707 133 N CB -1.212 37.276 38.487 0.002 0.000 1.043 133 N HN 0.388 9.091 8.380 -0.035 -0.345 0.553 134 G N -0.857 107.784 108.800 -0.264 0.000 2.559 134 G HA2 -0.152 nan 3.960 nan 0.000 0.235 134 G HA3 -0.152 nan 3.960 nan 0.000 0.235 134 G C -0.809 173.886 174.900 -0.341 0.000 1.266 134 G CA 0.205 45.002 45.100 -0.506 0.000 0.847 134 G HN -0.360 7.752 8.290 -0.246 0.031 0.583 135 G N -0.725 107.911 108.800 -0.272 0.000 2.866 135 G HA2 0.530 nan 3.960 nan 0.000 0.289 135 G HA3 0.530 nan 3.960 nan 0.000 0.289 135 G C -2.481 172.510 174.900 0.153 0.000 1.396 135 G CA -0.650 44.493 45.100 0.072 0.000 0.848 135 G HN -0.402 7.648 8.290 -0.401 0.000 0.515 136 S N -3.499 112.396 115.700 0.326 0.000 2.579 136 S HA 0.315 nan 4.470 nan 0.000 0.272 136 S C -0.554 174.175 174.600 0.214 0.000 1.141 136 S CA -1.626 56.782 58.200 0.348 0.000 0.843 136 S CB 1.864 65.481 63.200 0.695 0.000 1.122 136 S HN 0.193 8.667 8.310 0.331 0.035 0.468 137 N N 3.175 121.961 118.700 0.143 0.000 2.457 137 N HA -0.092 nan 4.740 nan 0.000 0.180 137 N C 0.695 176.242 175.510 0.062 0.000 1.050 137 N CA 1.765 54.865 53.050 0.083 0.000 0.906 137 N CB -0.249 38.268 38.487 0.051 0.000 0.968 137 N HN 0.529 8.996 8.380 0.144 0.000 0.445 138 A N -1.874 120.982 122.820 0.060 0.000 2.168 138 A HA -0.048 nan 4.320 nan 0.000 0.215 138 A C -0.386 177.214 177.584 0.027 0.000 1.152 138 A CA 1.192 53.228 52.037 -0.001 0.000 0.716 138 A CB 0.093 19.031 19.000 -0.103 0.000 0.794 138 A HN -0.236 7.952 8.150 0.102 0.023 0.465 139 c N -1.503 117.141 118.600 0.072 0.000 3.075 139 c HA 0.283 nan 4.570 nan 0.000 0.262 139 c C -1.444 172.673 174.090 0.046 0.000 1.371 139 c CA -2.057 54.280 56.329 0.014 0.000 1.594 139 c CB -1.244 41.235 42.510 -0.053 0.000 1.849 139 c HN -0.590 7.542 8.230 0.129 0.175 0.475 140 K N 2.869 123.297 120.400 0.047 0.000 2.416 140 K HA -0.156 nan 4.320 nan 0.000 0.283 140 K C -1.063 175.566 176.600 0.048 0.000 1.037 140 K CA 0.358 56.676 56.287 0.051 0.000 0.995 140 K CB 0.273 32.801 32.500 0.046 0.000 0.938 140 K HN -0.007 8.268 8.250 0.042 0.000 0.475 141 R N 7.403 127.933 120.500 0.050 0.000 2.320 141 R HA 0.111 nan 4.340 nan 0.000 0.319 141 R C -0.349 175.977 176.300 0.044 0.000 0.969 141 R CA -1.074 55.054 56.100 0.047 0.000 0.857 141 R CB 0.992 31.321 30.300 0.050 0.000 1.160 141 R HN -0.178 8.124 8.270 0.053 0.000 0.491 142 G N 8.034 116.860 108.800 0.043 0.000 2.527 142 G HA2 -0.320 nan 3.960 nan 0.000 0.268 142 G HA3 -0.320 nan 3.960 nan 0.000 0.268 142 G C -1.774 173.147 174.900 0.034 0.000 1.175 142 G CA -0.011 45.111 45.100 0.037 0.000 0.962 142 G HN 0.196 8.514 8.290 0.047 0.000 0.560 143 P HA 0.035 nan 4.420 nan 0.000 0.227 143 P C -0.704 176.613 177.300 0.028 0.000 1.161 143 P CA 0.464 63.580 63.100 0.027 0.000 0.788 143 P CB 0.632 32.345 31.700 0.022 0.000 0.822 144 G N -1.184 107.634 108.800 0.030 0.000 2.537 144 G HA2 0.116 nan 3.960 nan 0.000 0.297 144 G HA3 0.116 nan 3.960 nan 0.000 0.297 144 G C -0.822 174.103 174.900 0.042 0.000 1.310 144 G CA -1.754 43.365 45.100 0.031 0.000 1.027 144 G HN -0.722 7.535 8.290 0.032 0.052 0.505 145 S N -0.061 115.665 115.700 0.043 0.000 2.593 145 S HA 0.294 nan 4.470 nan 0.000 0.269 145 S C -0.077 174.571 174.600 0.080 0.000 1.334 145 S CA 1.218 59.456 58.200 0.064 0.000 1.015 145 S CB 0.612 63.843 63.200 0.052 0.000 0.912 145 S HN 0.150 8.479 8.310 0.032 0.000 0.541 146 G N -0.517 108.358 108.800 0.125 0.000 2.634 146 G HA2 0.378 nan 3.960 nan 0.000 0.309 146 G HA3 0.378 nan 3.960 nan 0.000 0.309 146 G C -3.437 171.630 174.900 0.277 0.000 1.299 146 G CA 0.147 45.336 45.100 0.148 0.000 0.798 146 G HN 0.449 8.829 8.290 0.149 0.000 0.490 147 F N -2.968 116.975 119.950 -0.011 0.000 3.052 147 F HA 0.317 nan 4.527 nan 0.000 0.323 147 F C -2.100 173.614 175.800 -0.143 0.000 1.178 147 F CA -1.956 56.000 58.000 -0.073 0.000 0.892 147 F CB 3.672 42.744 39.000 0.120 0.000 1.416 147 F HN -0.209 8.202 8.300 0.185 0.000 0.488 148 F N 1.257 121.036 119.950 -0.287 0.000 2.578 148 F HA -0.094 nan 4.527 nan 0.000 0.381 148 F C 1.390 177.196 175.800 0.010 0.000 1.069 148 F CA 0.812 58.695 58.000 -0.194 0.000 1.231 148 F CB -0.290 38.489 39.000 -0.368 0.000 1.086 148 F HN 0.088 7.655 8.300 -1.222 0.000 0.564 149 S N 6.433 122.207 115.700 0.123 0.000 2.400 149 S HA -0.388 nan 4.470 nan 0.000 0.232 149 S C 1.352 175.964 174.600 0.020 0.000 1.025 149 S CA 2.806 61.050 58.200 0.074 0.000 0.993 149 S CB -0.053 63.159 63.200 0.019 0.000 0.808 149 S HN 0.661 8.907 8.310 0.092 0.119 0.478 150 R N -0.811 119.665 120.500 -0.040 0.000 2.334 150 R HA 0.200 nan 4.340 nan 0.000 0.220 150 R C -1.754 174.578 176.300 0.054 0.000 0.917 150 R CA -0.697 55.273 56.100 -0.215 0.000 1.073 150 R CB 0.183 30.220 30.300 -0.438 0.000 1.056 150 R HN -0.657 7.606 8.270 0.021 0.020 0.506 151 L N -2.640 118.704 121.223 0.201 0.000 2.354 151 L HA 0.472 nan 4.340 nan 0.000 0.264 151 L C -2.347 174.721 176.870 0.330 0.000 1.008 151 L CA -1.407 53.602 54.840 0.281 0.000 0.819 151 L CB 3.591 45.846 42.059 0.326 0.000 1.339 151 L HN -0.363 7.952 8.230 0.248 0.063 0.420 152 N N 0.340 119.164 118.700 0.206 0.000 2.491 152 N HA 0.238 nan 4.740 nan 0.000 0.274 152 N C -2.263 173.246 175.510 -0.002 0.000 1.023 152 N CA -1.290 51.818 53.050 0.098 0.000 0.902 152 N CB 2.026 40.547 38.487 0.057 0.000 1.267 152 N HN 0.332 8.713 8.380 0.158 0.095 0.503 153 W N 5.946 127.042 121.300 -0.339 0.000 2.345 153 W HA 0.248 nan 4.660 nan 0.000 0.308 153 W C -1.892 174.455 176.519 -0.286 0.000 1.273 153 W CA -1.928 55.155 57.345 -0.436 0.000 1.243 153 W CB 0.414 29.343 29.460 -0.885 0.000 1.260 153 W HN 0.423 8.566 8.180 -0.062 0.000 0.509 154 L N 8.366 129.711 121.223 0.203 0.000 2.317 154 L HA 0.615 nan 4.340 nan 0.000 0.281 154 L C -1.195 175.830 176.870 0.259 0.000 1.024 154 L CA -0.942 53.931 54.840 0.054 0.000 0.810 154 L CB 1.160 43.162 42.059 -0.096 0.000 1.240 154 L HN -0.357 8.074 8.230 0.335 0.000 0.427 155 T N -2.071 112.514 114.554 0.052 0.000 2.888 155 T HA 0.698 nan 4.350 nan 0.000 0.288 155 T C -0.629 174.126 174.700 0.092 0.000 1.063 155 T CA -2.249 59.884 62.100 0.055 0.000 1.010 155 T CB 2.894 71.589 68.868 -0.288 0.000 1.214 155 T HN 0.503 8.699 8.240 -0.073 0.000 0.533 156 K N -0.087 120.386 120.400 0.120 0.000 2.286 156 K HA 0.146 nan 4.320 nan 0.000 0.256 156 K C -0.461 176.134 176.600 -0.009 0.000 0.999 156 K CA 0.279 56.634 56.287 0.113 0.000 0.908 156 K CB 0.425 32.994 32.500 0.115 0.000 0.981 156 K HN 0.123 8.389 8.250 0.026 0.000 0.500 157 S N 1.032 116.722 115.700 -0.016 0.000 2.456 157 S HA 0.163 nan 4.470 nan 0.000 0.316 157 S C 0.153 174.747 174.600 -0.010 0.000 1.089 157 S CA -1.350 56.834 58.200 -0.027 0.000 1.101 157 S CB 0.792 63.971 63.200 -0.033 0.000 0.995 157 S HN 0.038 8.343 8.310 -0.007 0.000 0.468 158 G N 7.930 116.720 108.800 -0.016 0.000 3.181 158 G HA2 -0.450 nan 3.960 nan 0.000 0.322 158 G HA3 -0.450 nan 3.960 nan 0.000 0.322 158 G C -0.170 174.731 174.900 0.000 0.000 1.246 158 G CA 1.931 47.025 45.100 -0.009 0.000 0.989 158 G HN 0.589 8.863 8.290 -0.027 0.000 0.607 159 S N 3.611 119.319 115.700 0.012 0.000 2.846 159 S HA 0.247 nan 4.470 nan 0.000 0.249 159 S C -1.184 173.442 174.600 0.043 0.000 1.028 159 S CA -0.690 57.523 58.200 0.022 0.000 1.043 159 S CB 1.640 64.851 63.200 0.017 0.000 0.990 159 S HN -0.153 8.165 8.310 0.012 0.000 0.564 160 T N 0.672 115.259 114.554 0.055 0.000 2.982 160 T HA 0.325 nan 4.350 nan 0.000 0.321 160 T C -3.133 171.648 174.700 0.134 0.000 1.229 160 T CA -0.249 61.904 62.100 0.088 0.000 1.044 160 T CB 2.735 71.638 68.868 0.058 0.000 1.184 160 T HN -0.353 7.856 8.240 0.040 0.055 0.477 161 Y N 3.755 124.082 120.300 0.046 0.000 2.338 161 Y HA 0.424 nan 4.550 nan 0.000 0.328 161 Y C -2.630 173.306 175.900 0.060 0.000 0.965 161 Y CA -3.782 54.357 58.100 0.065 0.000 1.208 161 Y CB 1.950 40.471 38.460 0.101 0.000 1.132 161 Y HN 0.335 8.768 8.280 0.256 0.000 0.469 162 P HA 0.084 nan 4.420 nan 0.000 0.277 162 P C -1.670 175.734 177.300 0.174 0.000 1.271 162 P CA -1.081 62.076 63.100 0.094 0.000 0.795 162 P CB 1.139 32.846 31.700 0.012 0.000 1.101 163 V N -0.727 119.266 119.914 0.131 0.000 2.387 163 V HA -0.025 nan 4.120 nan 0.000 0.260 163 V C -0.035 176.125 176.094 0.111 0.000 1.054 163 V CA -0.164 62.219 62.300 0.139 0.000 0.967 163 V CB -0.819 31.057 31.823 0.089 0.000 1.036 163 V HN 0.012 8.258 8.190 0.093 0.000 0.481 164 L N 8.754 130.066 121.223 0.150 0.000 2.416 164 L HA 0.043 nan 4.340 nan 0.000 0.272 164 L C -0.667 176.280 176.870 0.129 0.000 1.161 164 L CA 0.238 55.176 54.840 0.162 0.000 0.845 164 L CB 0.662 42.881 42.059 0.267 0.000 1.119 164 L HN 0.635 8.995 8.230 0.217 0.000 0.464 165 N N 3.786 122.539 118.700 0.088 0.000 2.640 165 N HA 0.228 nan 4.740 nan 0.000 0.262 165 N C -1.353 174.162 175.510 0.009 0.000 1.174 165 N CA -0.104 52.971 53.050 0.042 0.000 0.791 165 N CB 1.048 39.546 38.487 0.018 0.000 1.279 165 N HN -0.069 8.357 8.380 0.076 0.000 0.535 166 V N 0.213 120.132 119.914 0.009 0.000 3.103 166 V HA 0.754 nan 4.120 nan 0.000 0.318 166 V C -2.470 173.601 176.094 -0.038 0.000 1.114 166 V CA -2.653 59.609 62.300 -0.062 0.000 1.020 166 V CB 4.179 35.890 31.823 -0.186 0.000 1.085 166 V HN 0.578 8.801 8.190 0.055 0.000 0.446 167 T N 1.487 115.998 114.554 -0.073 0.000 2.923 167 T HA 0.531 nan 4.350 nan 0.000 0.311 167 T C -1.948 172.678 174.700 -0.123 0.000 1.183 167 T CA 0.224 62.282 62.100 -0.070 0.000 1.020 167 T CB 1.444 70.267 68.868 -0.073 0.000 1.165 167 T HN -0.115 8.053 8.240 -0.120 0.000 0.482 168 M N 5.961 125.497 119.600 -0.107 0.000 2.122 168 M HA 0.608 nan 4.480 nan 0.000 0.269 168 M C -2.950 173.305 176.300 -0.075 0.000 0.954 168 M CA -2.717 52.492 55.300 -0.153 0.000 0.998 168 M CB 3.957 36.441 32.600 -0.193 0.000 1.755 168 M HN 0.505 8.750 8.290 -0.075 0.000 0.459 169 P HA 0.220 nan 4.420 nan 0.000 0.279 169 P C -1.770 175.491 177.300 -0.065 0.000 1.239 169 P CA -0.779 62.283 63.100 -0.064 0.000 0.789 169 P CB 0.544 32.200 31.700 -0.074 0.000 0.933 170 N N 2.179 120.837 118.700 -0.070 0.000 2.469 170 N HA 0.050 nan 4.740 nan 0.000 0.239 170 N C -0.259 175.155 175.510 -0.161 0.000 1.053 170 N CA -1.080 51.892 53.050 -0.131 0.000 0.937 170 N CB 0.406 38.820 38.487 -0.122 0.000 1.163 170 N HN 0.170 8.517 8.380 -0.056 0.000 0.509 171 N N 4.795 123.384 118.700 -0.185 0.000 2.205 171 N HA 0.029 nan 4.740 nan 0.000 0.201 171 N C -0.298 175.082 175.510 -0.217 0.000 1.128 171 N CA 0.354 53.307 53.050 -0.162 0.000 0.867 171 N CB 1.640 40.059 38.487 -0.113 0.000 0.996 171 N HN 0.272 8.532 8.380 -0.200 0.000 0.503 172 D N 0.285 120.460 120.400 -0.376 0.000 2.451 172 D HA 0.151 nan 4.640 nan 0.000 0.259 172 D C -1.067 174.930 176.300 -0.505 0.000 1.201 172 D CA -0.457 53.225 54.000 -0.530 0.000 1.028 172 D CB 0.846 40.971 40.800 -1.125 0.000 1.095 172 D HN -0.551 7.692 8.370 -0.431 -0.131 0.539 173 N N -1.540 116.902 118.700 -0.431 0.000 2.320 173 N HA 0.029 nan 4.740 nan 0.000 0.237 173 N C -1.535 173.923 175.510 -0.087 0.000 1.129 173 N CA -0.044 52.896 53.050 -0.184 0.000 0.854 173 N CB -0.285 38.180 38.487 -0.036 0.000 1.083 173 N HN 0.265 8.392 8.380 -0.421 0.000 0.504 174 F N -3.702 116.229 119.950 -0.031 0.000 2.650 174 F HA 0.222 nan 4.527 nan 0.000 0.320 174 F C -1.799 173.973 175.800 -0.045 0.000 1.091 174 F CA -2.200 55.785 58.000 -0.025 0.000 0.962 174 F CB 2.057 41.050 39.000 -0.011 0.000 1.363 174 F HN -0.840 6.839 8.300 -0.913 0.073 0.482 175 D N 0.412 120.969 120.400 0.261 0.000 2.304 175 D HA 0.140 nan 4.640 nan 0.000 0.247 175 D C -0.868 175.557 176.300 0.209 0.000 1.089 175 D CA 0.002 54.099 54.000 0.162 0.000 0.910 175 D CB 1.228 42.111 40.800 0.139 0.000 1.199 175 D HN 0.068 8.597 8.370 0.265 0.000 0.426 176 K N 0.090 120.539 120.400 0.081 0.000 2.244 176 K HA 0.710 nan 4.320 nan 0.000 0.260 176 K C -1.494 175.156 176.600 0.083 0.000 0.951 176 K CA -1.245 55.016 56.287 -0.043 0.000 0.826 176 K CB 2.817 35.083 32.500 -0.390 0.000 1.108 176 K HN 0.281 8.580 8.250 0.082 0.000 0.433 177 L N 5.280 126.596 121.223 0.155 0.000 2.265 177 L HA 0.519 nan 4.340 nan 0.000 0.289 177 L C -2.169 174.871 176.870 0.283 0.000 1.033 177 L CA -1.011 53.992 54.840 0.272 0.000 0.814 177 L CB 1.745 43.958 42.059 0.257 0.000 1.203 177 L HN 0.462 8.823 8.230 0.219 0.000 0.423 178 Y N 7.456 128.052 120.300 0.493 0.000 2.331 178 Y HA 0.269 nan 4.550 nan 0.000 0.338 178 Y C -1.135 175.090 175.900 0.543 0.000 0.976 178 Y CA -1.034 57.393 58.100 0.545 0.000 1.137 178 Y CB 1.941 40.701 38.460 0.501 0.000 1.172 178 Y HN 1.019 9.684 8.280 0.642 0.000 0.478 179 I N 5.255 126.198 120.570 0.620 0.000 2.315 179 I HA 0.345 nan 4.170 nan 0.000 0.291 179 I C -1.076 175.273 176.117 0.386 0.000 1.006 179 I CA -1.965 59.544 61.300 0.349 0.000 1.265 179 I CB -0.266 37.856 38.000 0.202 0.000 1.387 179 I HN 0.387 9.018 8.210 0.702 0.000 0.475 180 W N 2.329 123.755 121.300 0.209 0.000 3.335 180 W HA 0.788 nan 4.660 nan 0.000 0.335 180 W C -2.512 174.075 176.519 0.112 0.000 1.164 180 W CA -1.971 55.453 57.345 0.132 0.000 1.010 180 W CB 2.272 31.799 29.460 0.110 0.000 1.524 180 W HN 0.561 8.532 8.180 -0.349 0.000 0.605 181 G N -3.357 105.724 108.800 0.469 0.000 2.619 181 G HA2 0.707 nan 3.960 nan 0.000 0.305 181 G HA3 0.707 nan 3.960 nan 0.000 0.305 181 G C -3.261 171.821 174.900 0.304 0.000 1.330 181 G CA -0.111 45.136 45.100 0.245 0.000 0.789 181 G HN 0.050 8.695 8.290 0.592 0.000 0.487 182 I N -1.476 119.173 120.570 0.132 0.000 2.802 182 I HA 0.605 nan 4.170 nan 0.000 0.298 182 I C -2.690 173.312 176.117 -0.190 0.000 1.176 182 I CA -1.826 59.462 61.300 -0.020 0.000 1.025 182 I CB 3.956 41.962 38.000 0.011 0.000 1.243 182 I HN 0.020 8.279 8.210 0.082 0.000 0.424 183 H N 8.782 127.634 119.070 -0.363 0.000 2.467 183 H HA 0.366 nan 4.556 nan 0.000 0.326 183 H C -1.538 173.607 175.328 -0.304 0.000 1.094 183 H CA -1.486 54.371 56.048 -0.318 0.000 1.253 183 H CB 2.157 31.767 29.762 -0.254 0.000 1.439 183 H HN 0.163 8.322 8.280 -0.202 0.000 0.479 184 H N 7.410 126.253 119.070 -0.377 0.000 2.661 184 H HA 0.382 nan 4.556 nan 0.000 0.290 184 H C -2.133 172.978 175.328 -0.362 0.000 1.082 184 H CA -2.156 53.746 56.048 -0.243 0.000 1.234 184 H CB 0.745 30.447 29.762 -0.100 0.000 1.387 184 H HN 0.546 8.573 8.280 -0.423 0.000 0.476 185 P HA -0.051 nan 4.420 nan 0.000 0.270 185 P C -0.194 177.157 177.300 0.085 0.000 1.223 185 P CA 0.279 63.407 63.100 0.048 0.000 0.785 185 P CB 0.820 32.656 31.700 0.226 0.000 0.923 186 S N -0.541 115.230 115.700 0.119 0.000 2.406 186 S HA -0.065 nan 4.470 nan 0.000 0.224 186 S C -0.762 173.896 174.600 0.096 0.000 1.030 186 S CA 2.501 60.761 58.200 0.101 0.000 0.958 186 S CB 0.459 63.725 63.200 0.111 0.000 0.811 186 S HN 0.012 8.885 8.310 0.164 -0.465 0.489 187 T N -5.982 108.637 114.554 0.109 0.000 2.906 187 T HA 0.288 nan 4.350 nan 0.000 0.295 187 T C 0.209 174.967 174.700 0.096 0.000 1.061 187 T CA -2.051 60.104 62.100 0.092 0.000 1.000 187 T CB 3.319 72.238 68.868 0.086 0.000 1.103 187 T HN -0.642 7.677 8.240 0.132 0.000 0.486 188 N N 2.748 121.495 118.700 0.078 0.000 2.223 188 N HA -0.446 nan 4.740 nan 0.000 0.185 188 N C 1.529 177.084 175.510 0.075 0.000 1.016 188 N CA 4.053 57.148 53.050 0.076 0.000 0.863 188 N CB -0.197 38.325 38.487 0.058 0.000 0.983 188 N HN 0.551 8.971 8.380 0.068 0.000 0.429 189 Q N 0.166 120.007 119.800 0.067 0.000 2.020 189 Q HA -0.311 nan 4.340 nan 0.000 0.202 189 Q C 1.720 177.759 176.000 0.065 0.000 0.982 189 Q CA 3.651 59.488 55.803 0.058 0.000 0.838 189 Q CB -0.387 28.382 28.738 0.052 0.000 0.899 189 Q HN 0.330 8.627 8.270 0.065 0.013 0.423 190 E N -0.689 119.565 120.200 0.090 0.000 2.097 190 E HA -0.488 nan 4.350 nan 0.000 0.196 190 E C 2.144 178.816 176.600 0.121 0.000 1.000 190 E CA 3.036 59.503 56.400 0.113 0.000 0.804 190 E CB -0.176 29.626 29.700 0.170 0.000 0.740 190 E HN -0.533 7.822 8.360 0.094 0.061 0.454 191 Q N -1.121 118.777 119.800 0.163 0.000 2.002 191 Q HA -0.324 nan 4.340 nan 0.000 0.204 191 Q C 2.358 178.437 176.000 0.131 0.000 0.988 191 Q CA 3.090 59.027 55.803 0.225 0.000 0.843 191 Q CB -0.291 28.561 28.738 0.189 0.000 0.908 191 Q HN -0.186 8.099 8.270 0.149 0.074 0.420 192 T N -2.428 112.173 114.554 0.079 0.000 2.867 192 T HA -0.220 nan 4.350 nan 0.000 0.268 192 T C 3.065 177.764 174.700 -0.001 0.000 1.057 192 T CA 3.841 65.968 62.100 0.045 0.000 1.136 192 T CB -0.949 67.944 68.868 0.042 0.000 0.874 192 T HN -0.006 8.282 8.240 0.081 0.000 0.466 193 S N 3.971 119.660 115.700 -0.019 0.000 2.368 193 S HA -0.239 nan 4.470 nan 0.000 0.225 193 S C 1.381 175.896 174.600 -0.142 0.000 1.030 193 S CA 3.447 61.614 58.200 -0.055 0.000 0.999 193 S CB -0.451 62.727 63.200 -0.038 0.000 0.844 193 S HN 0.202 8.500 8.310 0.007 0.016 0.459 194 L N -3.005 118.053 121.223 -0.275 0.000 2.221 194 L HA -0.030 nan 4.340 nan 0.000 0.202 194 L C 1.358 177.861 176.870 -0.612 0.000 1.074 194 L CA 2.702 57.186 54.840 -0.593 0.000 0.795 194 L CB 1.031 42.459 42.059 -1.052 0.000 0.960 194 L HN -0.371 7.732 8.230 -0.213 0.000 0.458 195 Y N -6.475 113.839 120.300 0.024 0.000 2.557 195 Y HA 0.066 nan 4.550 nan 0.000 0.247 195 Y C 0.688 176.554 175.900 -0.057 0.000 1.164 195 Y CA 0.160 58.214 58.100 -0.077 0.000 1.218 195 Y CB -0.317 37.994 38.460 -0.249 0.000 1.210 195 Y HN 0.321 8.447 8.280 -0.256 0.000 0.529 196 V N -2.353 117.603 119.914 0.070 0.000 0.565 196 V HA -0.644 nan 4.120 nan 0.000 0.092 196 V C 0.533 176.664 176.094 0.062 0.000 1.978 196 V CA 2.974 65.315 62.300 0.069 0.000 3.460 196 V CB -1.206 30.677 31.823 0.101 0.000 0.751 196 V HN -0.350 7.766 8.190 0.017 0.084 0.781 197 Q N -0.300 119.531 119.800 0.053 0.000 2.304 197 Q HA -0.079 nan 4.340 nan 0.000 0.301 197 Q C -0.271 175.754 176.000 0.042 0.000 1.063 197 Q CA 0.226 56.048 55.803 0.033 0.000 0.947 197 Q CB 0.463 29.198 28.738 -0.004 0.000 1.201 197 Q HN -0.162 8.099 8.270 0.052 0.040 0.389 198 A N 3.348 126.191 122.820 0.038 0.000 2.206 198 A HA -0.076 nan 4.320 nan 0.000 0.211 198 A C -0.710 176.897 177.584 0.039 0.000 1.158 198 A CA 1.302 53.367 52.037 0.046 0.000 0.761 198 A CB 0.205 19.228 19.000 0.038 0.000 0.801 198 A HN 0.176 8.346 8.150 0.033 0.000 0.473 199 S N -2.861 112.850 115.700 0.019 0.000 2.776 199 S HA 0.114 nan 4.470 nan 0.000 0.284 199 S C -0.698 173.882 174.600 -0.033 0.000 1.160 199 S CA -0.615 57.587 58.200 0.004 0.000 1.051 199 S CB 1.220 64.423 63.200 0.006 0.000 1.037 199 S HN -0.686 7.575 8.310 0.013 0.056 0.485 200 G N 2.049 110.808 108.800 -0.070 0.000 2.588 200 G HA2 0.259 nan 3.960 nan 0.000 0.278 200 G HA3 0.259 nan 3.960 nan 0.000 0.278 200 G C -1.863 172.972 174.900 -0.107 0.000 1.307 200 G CA -0.468 44.542 45.100 -0.149 0.000 1.016 200 G HN 0.052 8.312 8.290 -0.050 0.000 0.503 201 R N -1.904 118.522 120.500 -0.123 0.000 2.764 201 R HA 0.212 nan 4.340 nan 0.000 0.250 201 R C -2.158 174.083 176.300 -0.099 0.000 1.122 201 R CA 0.393 56.441 56.100 -0.086 0.000 1.022 201 R CB 3.173 33.437 30.300 -0.059 0.000 1.266 201 R HN -0.283 7.885 8.270 -0.170 0.000 0.454 202 V N 6.966 126.817 119.914 -0.105 0.000 2.487 202 V HA 0.656 nan 4.120 nan 0.000 0.298 202 V C -1.934 174.044 176.094 -0.192 0.000 1.028 202 V CA -1.071 61.139 62.300 -0.151 0.000 0.860 202 V CB 2.856 34.596 31.823 -0.139 0.000 0.991 202 V HN 0.792 8.928 8.190 -0.090 0.000 0.427 203 T N 9.725 124.151 114.554 -0.213 0.000 2.815 203 T HA 0.619 nan 4.350 nan 0.000 0.289 203 T C -1.883 172.633 174.700 -0.307 0.000 1.000 203 T CA -0.618 61.356 62.100 -0.210 0.000 0.958 203 T CB 0.987 69.780 68.868 -0.125 0.000 0.944 203 T HN 0.719 8.848 8.240 -0.186 0.000 0.442 204 V N 7.890 127.565 119.914 -0.399 0.000 2.495 204 V HA 0.821 nan 4.120 nan 0.000 0.298 204 V C -1.885 174.075 176.094 -0.223 0.000 1.031 204 V CA -1.666 60.363 62.300 -0.450 0.000 0.871 204 V CB 1.986 33.259 31.823 -0.917 0.000 0.988 204 V HN 0.940 8.927 8.190 -0.338 0.000 0.432 205 S N 5.938 121.544 115.700 -0.157 0.000 2.607 205 S HA 0.867 nan 4.470 nan 0.000 0.273 205 S C -1.385 173.178 174.600 -0.061 0.000 1.148 205 S CA -1.643 56.506 58.200 -0.086 0.000 0.833 205 S CB 3.290 66.445 63.200 -0.076 0.000 1.130 205 S HN 0.606 8.812 8.310 -0.173 0.000 0.470 206 T N -5.098 109.437 114.554 -0.032 0.000 2.645 206 T HA 0.588 nan 4.350 nan 0.000 0.273 206 T C -0.042 174.648 174.700 -0.017 0.000 0.960 206 T CA -1.884 60.205 62.100 -0.017 0.000 1.051 206 T CB 2.793 71.668 68.868 0.011 0.000 1.366 206 T HN 0.389 8.613 8.240 -0.028 0.000 0.536 207 R N -0.368 120.126 120.500 -0.011 0.000 2.189 207 R HA -0.123 nan 4.340 nan 0.000 0.223 207 R C 1.675 177.971 176.300 -0.006 0.000 1.092 207 R CA 2.715 58.808 56.100 -0.011 0.000 0.989 207 R CB 0.516 30.810 30.300 -0.010 0.000 0.876 207 R HN 0.226 8.962 8.270 -0.007 -0.471 0.457 208 R N -3.183 117.318 120.500 0.001 0.000 2.189 208 R HA -0.014 nan 4.340 nan 0.000 0.203 208 R C 0.130 176.430 176.300 0.001 0.000 1.012 208 R CA 1.100 57.203 56.100 0.005 0.000 1.015 208 R CB 0.794 31.104 30.300 0.016 0.000 0.938 208 R HN 0.104 8.341 8.270 0.004 0.035 0.472 209 S N -2.665 113.033 115.700 -0.004 0.000 2.705 209 S HA 0.333 nan 4.470 nan 0.000 0.280 209 S C -2.209 172.378 174.600 -0.022 0.000 1.174 209 S CA -1.160 57.033 58.200 -0.011 0.000 0.823 209 S CB 2.613 65.808 63.200 -0.009 0.000 1.162 209 S HN -0.521 7.787 8.310 -0.004 0.000 0.487 210 Q N -3.559 116.224 119.800 -0.029 0.000 2.426 210 Q HA 0.578 nan 4.340 nan 0.000 0.278 210 Q C -1.691 174.285 176.000 -0.040 0.000 1.007 210 Q CA -0.510 55.267 55.803 -0.042 0.000 0.850 210 Q CB 3.366 32.077 28.738 -0.046 0.000 1.427 210 Q HN 0.048 8.302 8.270 -0.027 0.000 0.391 211 Q N 0.655 120.427 119.800 -0.047 0.000 2.304 211 Q HA 0.392 nan 4.340 nan 0.000 0.270 211 Q C -1.859 174.096 176.000 -0.075 0.000 1.035 211 Q CA -0.462 55.321 55.803 -0.033 0.000 0.781 211 Q CB 4.258 33.034 28.738 0.063 0.000 1.261 211 Q HN 0.577 8.803 8.270 -0.073 0.000 0.444 212 T N 6.308 120.818 114.554 -0.073 0.000 2.786 212 T HA 0.695 nan 4.350 nan 0.000 0.283 212 T C -0.999 173.653 174.700 -0.080 0.000 0.992 212 T CA -0.641 61.408 62.100 -0.085 0.000 0.954 212 T CB 0.647 69.475 68.868 -0.066 0.000 0.934 212 T HN 0.094 8.298 8.240 -0.061 0.000 0.440 213 I N 6.846 127.362 120.570 -0.091 0.000 2.441 213 I HA 0.346 nan 4.170 nan 0.000 0.295 213 I C -1.964 174.132 176.117 -0.036 0.000 0.994 213 I CA -1.724 59.525 61.300 -0.084 0.000 1.144 213 I CB 3.472 41.352 38.000 -0.199 0.000 1.314 213 I HN 0.965 9.118 8.210 -0.095 0.000 0.445 214 I N 0.514 121.086 120.570 0.003 0.000 2.530 214 I HA 0.670 nan 4.170 nan 0.000 0.297 214 I C -2.081 174.073 176.117 0.062 0.000 1.011 214 I CA -3.857 57.446 61.300 0.006 0.000 1.107 214 I CB 1.783 39.786 38.000 0.004 0.000 1.285 214 I HN -0.097 8.128 8.210 0.024 0.000 0.436 215 P HA 0.059 nan 4.420 nan 0.000 0.272 215 P C -2.192 175.257 177.300 0.249 0.000 1.254 215 P CA -0.418 62.753 63.100 0.118 0.000 0.795 215 P CB 0.777 32.449 31.700 -0.046 0.000 1.022 216 N N -1.330 117.645 118.700 0.458 0.000 2.480 216 N HA 0.277 nan 4.740 nan 0.000 0.289 216 N C -0.879 174.696 175.510 0.108 0.000 1.073 216 N CA -0.536 52.600 53.050 0.143 0.000 0.885 216 N CB 3.106 41.568 38.487 -0.042 0.000 1.421 216 N HN 0.238 9.280 8.380 1.104 0.000 0.503 217 I N 2.438 123.055 120.570 0.079 0.000 2.472 217 I HA 0.309 nan 4.170 nan 0.000 0.290 217 I C 0.186 176.329 176.117 0.044 0.000 1.016 217 I CA 0.406 61.748 61.300 0.072 0.000 1.348 217 I CB 0.590 38.636 38.000 0.076 0.000 1.417 217 I HN 0.393 8.644 8.210 0.067 0.000 0.521 218 G N 5.236 114.063 108.800 0.045 0.000 2.347 218 G HA2 -0.124 nan 3.960 nan 0.000 0.303 218 G HA3 -0.124 nan 3.960 nan 0.000 0.303 218 G C -2.627 172.297 174.900 0.040 0.000 1.481 218 G CA -0.328 44.793 45.100 0.034 0.000 0.914 218 G HN -0.063 8.262 8.290 0.058 0.000 0.638 219 S N 0.634 116.360 115.700 0.044 0.000 2.523 219 S HA 0.512 nan 4.470 nan 0.000 0.275 219 S C -0.569 174.056 174.600 0.042 0.000 1.281 219 S CA -0.317 57.918 58.200 0.058 0.000 1.050 219 S CB 0.887 64.130 63.200 0.070 0.000 0.937 219 S HN 0.034 8.368 8.310 0.040 0.000 0.492 220 R N 4.013 124.541 120.500 0.046 0.000 2.810 220 R HA 0.580 nan 4.340 nan 0.000 0.245 220 R C -2.255 174.084 176.300 0.065 0.000 1.168 220 R CA -2.911 53.208 56.100 0.032 0.000 1.096 220 R CB -0.174 30.132 30.300 0.010 0.000 1.259 220 R HN -0.344 7.959 8.270 0.055 0.000 0.518 221 P HA -0.070 nan 4.420 nan 0.000 0.268 221 P C -0.699 176.697 177.300 0.160 0.000 1.205 221 P CA -0.455 62.706 63.100 0.102 0.000 0.771 221 P CB 0.465 32.203 31.700 0.064 0.000 0.858 222 W N 2.326 123.617 121.300 -0.016 0.000 2.505 222 W HA -0.084 nan 4.660 nan 0.000 0.332 222 W C -1.434 175.070 176.519 -0.026 0.000 1.434 222 W CA 1.332 58.667 57.345 -0.017 0.000 1.320 222 W CB 0.401 29.854 29.460 -0.011 0.000 1.363 222 W HN 0.055 8.446 8.180 0.351 0.000 0.565 223 V N 9.639 129.504 119.914 -0.082 0.000 2.482 223 V HA 0.171 nan 4.120 nan 0.000 0.295 223 V C -0.589 175.354 176.094 -0.251 0.000 1.026 223 V CA -0.964 61.280 62.300 -0.092 0.000 0.856 223 V CB 2.147 33.923 31.823 -0.077 0.000 1.001 223 V HN 0.631 8.584 8.190 -0.213 0.109 0.424 224 R N 7.221 127.614 120.500 -0.177 0.000 3.405 224 R HA -0.366 nan 4.340 nan 0.000 0.258 224 R C -0.428 175.635 176.300 -0.396 0.000 1.030 224 R CA 0.556 56.539 56.100 -0.196 0.000 0.691 224 R CB -1.391 28.828 30.300 -0.136 0.000 1.093 224 R HN 0.820 9.056 8.270 -0.056 0.000 0.448 225 G N -6.618 101.696 108.800 -0.809 0.000 2.179 225 G HA2 -0.387 nan 3.960 nan 0.000 0.260 225 G HA3 -0.387 nan 3.960 nan 0.000 0.260 225 G C -1.329 172.637 174.900 -1.556 0.000 0.977 225 G CA 0.005 44.315 45.100 -1.316 0.000 0.641 225 G HN -0.121 7.644 8.290 -0.849 0.015 0.533 226 L N -1.243 119.351 121.223 -1.048 0.000 2.381 226 L HA 0.328 nan 4.340 nan 0.000 0.268 226 L C -0.120 176.549 176.870 -0.335 0.000 0.997 226 L CA -1.089 53.389 54.840 -0.604 0.000 0.818 226 L CB 2.786 44.562 42.059 -0.472 0.000 1.310 226 L HN -0.444 7.078 8.230 -0.866 0.188 0.416 227 S N 1.637 117.259 115.700 -0.130 0.000 2.524 227 S HA -0.005 nan 4.470 nan 0.000 0.215 227 S C -0.347 174.267 174.600 0.024 0.000 0.986 227 S CA 1.129 59.336 58.200 0.012 0.000 0.911 227 S CB 0.695 63.956 63.200 0.101 0.000 0.805 227 S HN 0.637 8.876 8.310 -0.119 0.000 0.501 228 S N 2.792 118.513 115.700 0.034 0.000 2.655 228 S HA 0.335 nan 4.470 nan 0.000 0.265 228 S C -0.618 174.056 174.600 0.123 0.000 1.240 228 S CA 0.123 58.382 58.200 0.098 0.000 0.986 228 S CB 1.007 64.351 63.200 0.240 0.000 0.985 228 S HN -0.275 8.041 8.310 0.010 0.000 0.562 229 R N -2.503 118.115 120.500 0.196 0.000 2.739 229 R HA 0.679 nan 4.340 nan 0.000 0.271 229 R C -2.167 174.325 176.300 0.320 0.000 1.010 229 R CA -1.955 54.304 56.100 0.265 0.000 0.897 229 R CB 4.575 34.980 30.300 0.175 0.000 1.236 229 R HN -0.334 8.004 8.270 0.113 0.000 0.466 230 I N -3.336 117.429 120.570 0.325 0.000 2.509 230 I HA 0.778 nan 4.170 nan 0.000 0.293 230 I C -1.396 174.808 176.117 0.146 0.000 1.020 230 I CA -2.126 59.270 61.300 0.159 0.000 1.088 230 I CB 2.778 40.810 38.000 0.053 0.000 1.267 230 I HN 0.298 8.733 8.210 0.375 0.000 0.430 231 S N 4.341 120.097 115.700 0.094 0.000 2.489 231 S HA 0.621 nan 4.470 nan 0.000 0.291 231 S C -0.945 173.510 174.600 -0.242 0.000 1.151 231 S CA -0.862 57.329 58.200 -0.015 0.000 1.082 231 S CB 1.235 64.485 63.200 0.084 0.000 1.019 231 S HN 0.067 8.399 8.310 0.037 0.000 0.492 232 I N 3.865 124.197 120.570 -0.396 0.000 2.396 232 I HA 0.369 nan 4.170 nan 0.000 0.292 232 I C -1.443 174.180 176.117 -0.824 0.000 0.999 232 I CA -1.266 59.752 61.300 -0.470 0.000 1.310 232 I CB -0.216 37.572 38.000 -0.354 0.000 1.404 232 I HN 0.303 8.338 8.210 -0.291 0.000 0.496 233 Y N 3.838 123.769 120.300 -0.615 0.000 2.634 233 Y HA 0.302 nan 4.550 nan 0.000 0.340 233 Y C -1.983 173.501 175.900 -0.694 0.000 1.058 233 Y CA -1.710 55.903 58.100 -0.812 0.000 1.081 233 Y CB 4.558 42.064 38.460 -1.589 0.000 1.295 233 Y HN 0.557 8.477 8.280 -0.601 0.000 0.487 234 W N -3.392 117.711 121.300 -0.327 0.000 3.127 234 W HA 0.697 nan 4.660 nan 0.000 0.330 234 W C -2.088 174.559 176.519 0.213 0.000 1.187 234 W CA -2.091 55.214 57.345 -0.066 0.000 1.198 234 W CB 3.122 32.553 29.460 -0.049 0.000 1.408 234 W HN -0.008 7.854 8.180 -0.530 0.000 0.529 235 T N 2.782 117.672 114.554 0.561 0.000 2.991 235 T HA 0.322 nan 4.350 nan 0.000 0.303 235 T C -1.874 173.130 174.700 0.507 0.000 1.015 235 T CA -0.329 62.026 62.100 0.426 0.000 1.007 235 T CB 2.722 71.879 68.868 0.482 0.000 1.034 235 T HN 0.698 9.346 8.240 0.680 0.000 0.446 236 I N 5.144 125.958 120.570 0.406 0.000 2.392 236 I HA 0.684 nan 4.170 nan 0.000 0.295 236 I C -0.795 175.491 176.117 0.282 0.000 0.985 236 I CA -0.514 61.009 61.300 0.372 0.000 1.221 236 I CB 1.870 40.078 38.000 0.346 0.000 1.366 236 I HN 0.178 8.564 8.210 0.292 0.000 0.467 237 V N 7.827 127.903 119.914 0.271 0.000 2.409 237 V HA 0.272 nan 4.120 nan 0.000 0.291 237 V C -1.060 175.098 176.094 0.107 0.000 1.020 237 V CA -1.720 60.696 62.300 0.194 0.000 0.848 237 V CB 1.436 33.421 31.823 0.270 0.000 0.990 237 V HN 0.898 9.148 8.190 0.274 0.105 0.430 238 K N 6.907 127.348 120.400 0.069 0.000 2.107 238 K HA 0.408 nan 4.320 nan 0.000 0.251 238 K C -2.173 174.415 176.600 -0.020 0.000 1.012 238 K CA -1.987 54.320 56.287 0.033 0.000 0.920 238 K CB -0.050 32.471 32.500 0.035 0.000 1.033 238 K HN 0.263 8.554 8.250 0.069 0.000 0.478 239 P HA -0.207 nan 4.420 nan 0.000 0.268 239 P C -0.612 176.645 177.300 -0.073 0.000 1.204 239 P CA 0.956 63.991 63.100 -0.108 0.000 0.768 239 P CB -0.239 31.394 31.700 -0.111 0.000 0.842 240 G N 3.910 112.658 108.800 -0.086 0.000 2.253 240 G HA2 -0.516 nan 3.960 nan 0.000 0.251 240 G HA3 -0.516 nan 3.960 nan 0.000 0.251 240 G C -0.879 173.994 174.900 -0.045 0.000 0.998 240 G CA 0.204 45.267 45.100 -0.061 0.000 0.621 240 G HN 0.383 8.602 8.290 -0.118 0.000 0.524 241 D N -0.293 120.086 120.400 -0.036 0.000 2.469 241 D HA 0.272 nan 4.640 nan 0.000 0.278 241 D C -1.579 174.707 176.300 -0.023 0.000 1.231 241 D CA -0.451 53.537 54.000 -0.019 0.000 1.075 241 D CB 2.826 43.627 40.800 0.002 0.000 1.121 241 D HN -0.609 7.664 8.370 -0.041 0.072 0.571 242 V N -2.141 117.763 119.914 -0.017 0.000 2.891 242 V HA 0.412 nan 4.120 nan 0.000 0.304 242 V C -2.055 174.019 176.094 -0.033 0.000 1.171 242 V CA -1.602 60.681 62.300 -0.029 0.000 0.943 242 V CB 3.357 35.156 31.823 -0.040 0.000 1.037 242 V HN -0.197 7.988 8.190 -0.009 0.000 0.427 243 L N 8.454 129.644 121.223 -0.055 0.000 2.307 243 L HA 0.587 nan 4.340 nan 0.000 0.282 243 L C -1.835 174.983 176.870 -0.087 0.000 1.051 243 L CA -0.825 53.953 54.840 -0.102 0.000 0.804 243 L CB 2.823 44.734 42.059 -0.248 0.000 1.197 243 L HN 0.392 8.483 8.230 -0.053 0.107 0.431 244 V N 7.398 127.257 119.914 -0.092 0.000 2.531 244 V HA 0.551 nan 4.120 nan 0.000 0.301 244 V C -1.533 174.498 176.094 -0.105 0.000 1.034 244 V CA -1.108 61.147 62.300 -0.075 0.000 0.865 244 V CB 2.338 34.124 31.823 -0.063 0.000 0.995 244 V HN 0.593 8.721 8.190 -0.104 0.000 0.424 245 I N 7.303 127.833 120.570 -0.067 0.000 2.378 245 I HA 0.562 nan 4.170 nan 0.000 0.291 245 I C -2.259 173.844 176.117 -0.024 0.000 0.992 245 I CA -1.017 60.223 61.300 -0.100 0.000 1.154 245 I CB 2.021 40.016 38.000 -0.009 0.000 1.315 245 I HN 0.555 8.755 8.210 -0.017 0.000 0.448 246 N N 8.102 126.759 118.700 -0.072 0.000 2.410 246 N HA 0.542 nan 4.740 nan 0.000 0.287 246 N C -2.538 172.959 175.510 -0.021 0.000 1.044 246 N CA -0.594 52.445 53.050 -0.017 0.000 0.881 246 N CB 3.413 41.878 38.487 -0.036 0.000 1.405 246 N HN 0.645 8.933 8.380 -0.153 0.000 0.490 247 S N 3.510 119.241 115.700 0.050 0.000 2.579 247 S HA 0.570 nan 4.470 nan 0.000 0.272 247 S C -2.583 172.109 174.600 0.155 0.000 1.141 247 S CA -1.286 56.945 58.200 0.052 0.000 0.843 247 S CB 2.993 66.218 63.200 0.041 0.000 1.122 247 S HN 0.686 8.948 8.310 0.099 0.107 0.468 248 N N 2.843 121.586 118.700 0.071 0.000 2.241 248 N HA 0.286 nan 4.740 nan 0.000 0.238 248 N C -1.063 174.301 175.510 -0.243 0.000 1.244 248 N CA -1.426 51.670 53.050 0.078 0.000 0.880 248 N CB 2.319 40.826 38.487 0.033 0.000 1.179 248 N HN -0.162 8.205 8.380 -0.022 0.000 0.513 249 G N -1.371 107.124 108.800 -0.509 0.000 2.318 249 G HA2 -0.110 nan 3.960 nan 0.000 0.302 249 G HA3 -0.110 nan 3.960 nan 0.000 0.302 249 G C -1.826 172.674 174.900 -0.666 0.000 1.633 249 G CA 0.044 44.571 45.100 -0.955 0.000 0.965 249 G HN -0.512 7.602 8.290 -0.189 0.062 0.698 250 N N -3.735 114.315 118.700 -1.084 0.000 2.948 250 N HA -0.461 nan 4.740 nan 0.000 0.239 250 N C -0.872 174.396 175.510 -0.404 0.000 0.954 250 N CA 1.765 54.211 53.050 -1.008 0.000 0.941 250 N CB -0.645 37.465 38.487 -0.628 0.000 1.101 250 N HN 0.500 8.058 8.380 -1.370 0.000 0.579 251 L N -0.036 121.060 121.223 -0.212 0.000 2.410 251 L HA 0.109 nan 4.340 nan 0.000 0.273 251 L C -1.715 175.109 176.870 -0.076 0.000 1.144 251 L CA 0.847 55.627 54.840 -0.099 0.000 0.863 251 L CB 0.578 42.581 42.059 -0.093 0.000 1.140 251 L HN -0.870 7.200 8.230 -0.177 0.054 0.463 252 I N 7.614 128.163 120.570 -0.036 0.000 2.287 252 I HA 0.228 nan 4.170 nan 0.000 0.290 252 I C -1.214 174.915 176.117 0.020 0.000 1.069 252 I CA -2.491 58.796 61.300 -0.022 0.000 1.237 252 I CB -1.787 36.220 38.000 0.011 0.000 1.418 252 I HN 0.089 8.218 8.210 0.032 0.099 0.481 253 A N 9.037 131.780 122.820 -0.128 0.000 2.340 253 A HA 0.455 nan 4.320 nan 0.000 0.268 253 A C -2.600 174.990 177.584 0.011 0.000 1.100 253 A CA -2.581 49.339 52.037 -0.195 0.000 0.803 253 A CB 0.007 18.581 19.000 -0.710 0.000 1.043 253 A HN 0.795 8.831 8.150 -0.191 0.000 0.488 254 P HA 0.182 nan 4.420 nan 0.000 0.274 254 P C -0.674 176.754 177.300 0.214 0.000 1.231 254 P CA -0.236 63.002 63.100 0.230 0.000 0.790 254 P CB 0.696 32.620 31.700 0.374 0.000 0.951 255 R N -0.941 119.825 120.500 0.443 0.000 2.334 255 R HA 0.155 nan 4.340 nan 0.000 0.216 255 R C -0.465 176.190 176.300 0.591 0.000 0.905 255 R CA 0.420 56.834 56.100 0.523 0.000 1.064 255 R CB 1.112 31.704 30.300 0.487 0.000 1.046 255 R HN -0.202 8.370 8.270 0.503 0.000 0.508 256 G N -3.176 105.962 108.800 0.563 0.000 2.404 256 G HA2 0.168 nan 3.960 nan 0.000 0.253 256 G HA3 0.168 nan 3.960 nan 0.000 0.253 256 G C -3.089 171.787 174.900 -0.040 0.000 1.253 256 G CA 0.291 45.472 45.100 0.135 0.000 0.917 256 G HN -0.505 8.127 8.290 0.658 0.052 0.480 257 Y N -4.637 115.271 120.300 -0.654 0.000 2.545 257 Y HA 0.923 nan 4.550 nan 0.000 0.348 257 Y C -1.937 173.663 175.900 -0.501 0.000 1.002 257 Y CA -3.272 54.504 58.100 -0.540 0.000 1.039 257 Y CB 2.699 40.752 38.460 -0.679 0.000 1.271 257 Y HN -0.102 7.436 8.280 -1.237 0.000 0.467 258 F N 1.016 121.054 119.950 0.147 0.000 2.385 258 F HA 0.428 nan 4.527 nan 0.000 0.336 258 F C -0.672 175.251 175.800 0.205 0.000 1.100 258 F CA -0.584 57.515 58.000 0.165 0.000 1.116 258 F CB 1.880 40.991 39.000 0.184 0.000 1.166 258 F HN 0.557 9.180 8.300 0.539 0.000 0.511 259 K N 1.292 121.847 120.400 0.259 0.000 2.143 259 K HA 0.588 nan 4.320 nan 0.000 0.272 259 K C -0.902 175.750 176.600 0.086 0.000 1.001 259 K CA -1.145 55.248 56.287 0.175 0.000 0.915 259 K CB 1.235 33.688 32.500 -0.079 0.000 1.047 259 K HN 0.029 8.375 8.250 0.159 0.000 0.458 260 M N 3.523 123.168 119.600 0.075 0.000 2.367 260 M HA 0.231 nan 4.480 nan 0.000 0.339 260 M C -0.501 175.791 176.300 -0.013 0.000 1.177 260 M CA 0.138 55.460 55.300 0.036 0.000 1.068 260 M CB 1.749 34.389 32.600 0.066 0.000 1.602 260 M HN -0.379 7.978 8.290 0.113 0.000 0.457 261 R N -0.963 119.511 120.500 -0.043 0.000 2.885 261 R HA 0.398 nan 4.340 nan 0.000 0.260 261 R C -1.058 175.217 176.300 -0.041 0.000 1.107 261 R CA -1.574 54.498 56.100 -0.047 0.000 0.978 261 R CB 2.161 32.412 30.300 -0.082 0.000 1.227 261 R HN 0.123 8.360 8.270 -0.055 0.000 0.473 262 T N 1.962 116.497 114.554 -0.031 0.000 2.847 262 T HA 0.342 nan 4.350 nan 0.000 0.291 262 T C -1.086 173.600 174.700 -0.024 0.000 0.998 262 T CA -0.271 61.817 62.100 -0.019 0.000 0.967 262 T CB 0.330 69.197 68.868 -0.001 0.000 0.954 262 T HN 0.158 8.378 8.240 -0.032 0.000 0.441 263 G N 4.307 113.093 108.800 -0.023 0.000 2.664 263 G HA2 0.294 nan 3.960 nan 0.000 0.303 263 G HA3 0.294 nan 3.960 nan 0.000 0.303 263 G C -1.696 173.208 174.900 0.007 0.000 1.243 263 G CA 0.377 45.468 45.100 -0.015 0.000 0.826 263 G HN 0.039 8.316 8.290 -0.022 0.000 0.498 264 K N -0.665 119.755 120.400 0.033 0.000 2.446 264 K HA 0.163 nan 4.320 nan 0.000 0.203 264 K C 0.076 176.782 176.600 0.178 0.000 1.027 264 K CA -0.004 56.325 56.287 0.069 0.000 1.166 264 K CB -0.373 32.161 32.500 0.057 0.000 0.869 264 K HN 0.333 8.601 8.250 0.030 0.000 0.504 265 S N 1.378 117.151 115.700 0.121 0.000 2.603 265 S HA 0.114 nan 4.470 nan 0.000 0.268 265 S C -0.452 174.299 174.600 0.252 0.000 1.317 265 S CA 0.845 59.148 58.200 0.171 0.000 1.012 265 S CB 0.639 63.807 63.200 -0.053 0.000 0.926 265 S HN -0.468 7.797 8.310 0.041 0.070 0.539 266 S N 0.467 116.348 115.700 0.301 0.000 2.727 266 S HA 0.331 nan 4.470 nan 0.000 0.278 266 S C -2.395 172.293 174.600 0.147 0.000 1.186 266 S CA -1.254 57.079 58.200 0.222 0.000 0.836 266 S CB 1.965 65.338 63.200 0.289 0.000 1.186 266 S HN 0.271 8.764 8.310 0.306 0.000 0.499 267 I N -0.427 120.171 120.570 0.046 0.000 2.934 267 I HA 0.728 nan 4.170 nan 0.000 0.306 267 I C -2.329 173.774 176.117 -0.022 0.000 1.110 267 I CA -2.074 59.210 61.300 -0.027 0.000 1.019 267 I CB 3.952 41.883 38.000 -0.114 0.000 1.227 267 I HN -0.064 8.180 8.210 0.056 0.000 0.434 268 M N 6.415 126.000 119.600 -0.025 0.000 2.421 268 M HA 0.379 nan 4.480 nan 0.000 0.287 268 M C -2.422 173.869 176.300 -0.015 0.000 1.183 268 M CA -0.657 54.630 55.300 -0.021 0.000 0.916 268 M CB 4.391 36.969 32.600 -0.035 0.000 1.701 268 M HN 0.830 9.114 8.290 -0.010 0.000 0.470 269 R N 3.937 124.430 120.500 -0.012 0.000 2.255 269 R HA 0.686 nan 4.340 nan 0.000 0.326 269 R C -1.352 174.941 176.300 -0.011 0.000 0.986 269 R CA -0.360 55.734 56.100 -0.010 0.000 0.847 269 R CB 1.262 31.557 30.300 -0.010 0.000 1.111 269 R HN 0.344 8.608 8.270 -0.011 0.000 0.452 270 S N 3.325 119.017 115.700 -0.013 0.000 2.548 270 S HA 0.156 nan 4.470 nan 0.000 0.278 270 S C -1.489 173.105 174.600 -0.010 0.000 1.150 270 S CA -0.492 57.702 58.200 -0.011 0.000 0.907 270 S CB 1.975 65.167 63.200 -0.014 0.000 1.108 270 S HN 0.537 8.839 8.310 -0.013 0.000 0.459 271 D N 6.445 126.843 120.400 -0.004 0.000 2.368 271 D HA 0.138 nan 4.640 nan 0.000 0.218 271 D C -0.236 176.064 176.300 -0.001 0.000 1.112 271 D CA -0.023 53.976 54.000 -0.002 0.000 0.834 271 D CB 0.176 40.978 40.800 0.003 0.000 0.953 271 D HN 0.340 8.709 8.370 -0.002 0.000 0.505 272 A N 1.663 124.482 122.820 -0.002 0.000 2.445 272 A HA 0.147 nan 4.320 nan 0.000 0.242 272 A C -2.087 175.495 177.584 -0.002 0.000 1.075 272 A CA -1.055 50.983 52.037 0.002 0.000 0.777 272 A CB -0.382 18.621 19.000 0.006 0.000 1.013 272 A HN -0.471 7.612 8.150 -0.003 0.064 0.493 273 P HA 0.108 nan 4.420 nan 0.000 0.275 273 P C -1.394 175.906 177.300 -0.000 0.000 1.227 273 P CA -0.090 63.010 63.100 0.000 0.000 0.781 273 P CB 0.582 32.285 31.700 0.004 0.000 0.906 274 I N 0.986 121.554 120.570 -0.004 0.000 2.532 274 I HA 0.375 nan 4.170 nan 0.000 0.292 274 I C -0.478 175.641 176.117 0.004 0.000 1.014 274 I CA 0.099 61.398 61.300 -0.002 0.000 1.340 274 I CB 1.591 39.584 38.000 -0.010 0.000 1.422 274 I HN 0.066 8.272 8.210 -0.006 0.000 0.528 275 D N 5.652 126.057 120.400 0.009 0.000 2.610 275 D HA 0.281 nan 4.640 nan 0.000 0.271 275 D C -2.010 174.297 176.300 0.012 0.000 1.174 275 D CA -1.976 52.030 54.000 0.009 0.000 0.949 275 D CB 4.472 45.279 40.800 0.011 0.000 1.430 275 D HN 0.228 8.605 8.370 0.012 0.000 0.467 276 T N 1.510 116.070 114.554 0.010 0.000 2.753 276 T HA 0.431 nan 4.350 nan 0.000 0.297 276 T C -0.822 173.885 174.700 0.011 0.000 0.981 276 T CA -0.397 61.709 62.100 0.010 0.000 0.956 276 T CB -0.682 68.190 68.868 0.007 0.000 0.936 276 T HN 0.099 8.345 8.240 0.009 0.000 0.463 277 c N 4.071 122.679 118.600 0.013 0.000 3.253 277 c HA 0.327 nan 4.570 nan 0.000 0.342 277 c C -2.364 171.734 174.090 0.014 0.000 1.306 277 c CA -1.746 54.591 56.329 0.013 0.000 1.207 277 c CB 2.731 45.251 42.510 0.017 0.000 1.479 277 c HN 0.045 8.437 8.230 0.015 -0.153 0.469 278 I N -1.899 118.677 120.570 0.011 0.000 2.412 278 I HA 0.552 nan 4.170 nan 0.000 0.296 278 I C -1.804 174.323 176.117 0.017 0.000 0.987 278 I CA -1.655 59.648 61.300 0.006 0.000 1.180 278 I CB 2.137 40.133 38.000 -0.007 0.000 1.340 278 I HN -0.026 8.190 8.210 0.010 0.000 0.455 279 S N 5.984 121.702 115.700 0.029 0.000 2.562 279 S HA 0.195 nan 4.470 nan 0.000 0.274 279 S C -1.185 173.465 174.600 0.084 0.000 1.160 279 S CA -0.448 57.783 58.200 0.052 0.000 0.933 279 S CB 1.335 64.576 63.200 0.067 0.000 1.100 279 S HN 0.414 8.637 8.310 0.028 0.103 0.468 280 E N 6.083 126.334 120.200 0.085 0.000 2.158 280 E HA -0.012 nan 4.350 nan 0.000 0.191 280 E C -0.553 176.203 176.600 0.260 0.000 0.982 280 E CA 2.342 58.836 56.400 0.156 0.000 0.823 280 E CB 0.659 30.419 29.700 0.100 0.000 0.766 280 E HN 0.357 8.752 8.360 0.059 0.000 0.468 281 c N -0.600 118.095 118.600 0.160 0.000 2.285 281 c HA 0.563 nan 4.570 nan 0.000 0.335 281 c C -1.216 172.959 174.090 0.142 0.000 1.267 281 c CA -1.494 54.917 56.329 0.137 0.000 1.762 281 c CB -0.337 42.226 42.510 0.088 0.000 2.365 281 c HN -0.453 7.849 8.230 0.120 0.000 0.527 282 I N 9.264 129.928 120.570 0.157 0.000 2.530 282 I HA 0.255 nan 4.170 nan 0.000 0.297 282 I C -1.699 174.479 176.117 0.102 0.000 1.011 282 I CA -0.779 60.597 61.300 0.127 0.000 1.107 282 I CB 3.865 41.943 38.000 0.128 0.000 1.285 282 I HN 0.822 9.135 8.210 0.171 0.000 0.436 283 T N 6.052 120.650 114.554 0.073 0.000 2.909 283 T HA 0.454 nan 4.350 nan 0.000 0.299 283 T C -1.396 173.327 174.700 0.037 0.000 1.073 283 T CA -2.523 59.612 62.100 0.057 0.000 0.999 283 T CB 2.110 71.016 68.868 0.063 0.000 1.098 283 T HN -0.216 8.064 8.240 0.066 0.000 0.477 284 P HA -0.026 nan 4.420 nan 0.000 0.225 284 P C 0.061 177.369 177.300 0.014 0.000 1.148 284 P CA 1.755 64.861 63.100 0.011 0.000 0.779 284 P CB 0.199 31.900 31.700 0.002 0.000 0.780 285 N N -1.724 116.990 118.700 0.023 0.000 2.449 285 N HA -0.038 nan 4.740 nan 0.000 0.191 285 N C -0.191 175.336 175.510 0.028 0.000 1.161 285 N CA 0.140 53.205 53.050 0.025 0.000 0.863 285 N CB 0.074 38.581 38.487 0.033 0.000 0.980 285 N HN 0.163 8.542 8.380 0.026 0.017 0.458 286 G N -1.545 107.272 108.800 0.030 0.000 2.555 286 G HA2 -0.271 nan 3.960 nan 0.000 0.686 286 G HA3 -0.271 nan 3.960 nan 0.000 0.686 286 G C -1.327 173.600 174.900 0.045 0.000 1.275 286 G CA -0.691 44.429 45.100 0.032 0.000 0.871 286 G HN -0.264 7.867 8.290 0.029 0.177 0.603 287 S N 1.072 116.801 115.700 0.049 0.000 2.579 287 S HA 0.435 nan 4.470 nan 0.000 0.275 287 S C -0.385 174.248 174.600 0.055 0.000 1.345 287 S CA 1.877 60.113 58.200 0.061 0.000 1.031 287 S CB 0.818 64.056 63.200 0.064 0.000 0.892 287 S HN 0.213 8.441 8.310 0.043 0.108 0.529 288 I N -4.674 115.932 120.570 0.061 0.000 2.865 288 I HA 0.743 nan 4.170 nan 0.000 0.302 288 I C -2.673 173.473 176.117 0.048 0.000 1.140 288 I CA -4.059 57.273 61.300 0.053 0.000 1.021 288 I CB 2.729 40.765 38.000 0.060 0.000 1.233 288 I HN -0.291 7.961 8.210 0.071 0.000 0.427 289 P HA 0.091 nan 4.420 nan 0.000 0.280 289 P C -1.060 176.254 177.300 0.024 0.000 1.244 289 P CA -0.243 62.875 63.100 0.029 0.000 0.784 289 P CB 0.548 32.260 31.700 0.022 0.000 0.913 290 N N 1.683 120.394 118.700 0.018 0.000 2.376 290 N HA -0.043 nan 4.740 nan 0.000 0.249 290 N C -0.571 174.931 175.510 -0.013 0.000 1.140 290 N CA -0.229 52.824 53.050 0.006 0.000 0.870 290 N CB -1.163 37.331 38.487 0.012 0.000 1.124 290 N HN 0.328 8.720 8.380 0.020 0.000 0.505 291 D N -2.928 117.465 120.400 -0.012 0.000 2.162 291 D HA -0.178 nan 4.640 nan 0.000 0.203 291 D C 0.121 176.397 176.300 -0.041 0.000 0.967 291 D CA 1.097 55.084 54.000 -0.021 0.000 0.840 291 D CB -0.298 40.496 40.800 -0.010 0.000 0.972 291 D HN 0.123 8.407 8.370 -0.002 0.085 0.482 292 K N 0.019 120.396 120.400 -0.040 0.000 2.185 292 K HA 0.210 nan 4.320 nan 0.000 0.271 292 K C -1.135 175.376 176.600 -0.147 0.000 1.013 292 K CA -1.783 54.464 56.287 -0.066 0.000 0.943 292 K CB 0.466 32.953 32.500 -0.021 0.000 0.998 292 K HN -0.325 7.912 8.250 -0.022 0.000 0.468 293 P HA 0.009 nan 4.420 nan 0.000 0.221 293 P C -1.166 175.689 177.300 -0.742 0.000 1.150 293 P CA 1.356 64.095 63.100 -0.602 0.000 0.800 293 P CB 0.704 31.871 31.700 -0.888 0.000 0.787 294 F N -2.920 117.024 119.950 -0.010 0.000 2.579 294 F HA 0.654 nan 4.527 nan 0.000 0.324 294 F C -2.089 173.695 175.800 -0.027 0.000 1.058 294 F CA -2.113 55.872 58.000 -0.026 0.000 0.944 294 F CB 3.408 42.378 39.000 -0.049 0.000 1.245 294 F HN -0.431 7.734 8.300 -0.167 0.034 0.477 295 Q N -0.705 119.186 119.800 0.152 0.000 2.456 295 Q HA 0.584 nan 4.340 nan 0.000 0.284 295 Q C -1.947 174.044 176.000 -0.014 0.000 1.061 295 Q CA -1.386 54.467 55.803 0.083 0.000 0.799 295 Q CB 3.116 31.921 28.738 0.112 0.000 1.445 295 Q HN 0.776 9.051 8.270 0.165 0.094 0.411 296 N N 0.645 119.346 118.700 0.003 0.000 2.240 296 N HA 0.165 nan 4.740 nan 0.000 0.240 296 N C 0.098 175.710 175.510 0.169 0.000 1.277 296 N CA -0.321 52.691 53.050 -0.064 0.000 0.873 296 N CB 1.481 39.913 38.487 -0.093 0.000 1.222 296 N HN 0.252 8.660 8.380 0.047 0.000 0.507 297 V N 0.491 120.524 119.914 0.198 0.000 2.273 297 V HA -0.070 nan 4.120 nan 0.000 0.242 297 V C -0.119 176.098 176.094 0.204 0.000 1.035 297 V CA 3.157 65.558 62.300 0.167 0.000 1.013 297 V CB 0.513 32.405 31.823 0.116 0.000 0.652 297 V HN 0.236 8.812 8.190 0.196 -0.269 0.452 298 N N -2.992 115.833 118.700 0.209 0.000 2.405 298 N HA 0.038 nan 4.740 nan 0.000 0.274 298 N C -1.729 173.682 175.510 -0.165 0.000 1.170 298 N CA -0.618 52.444 53.050 0.019 0.000 0.848 298 N CB 2.624 41.114 38.487 0.004 0.000 1.629 298 N HN -0.613 8.145 8.380 0.258 -0.223 0.481 299 K N 0.238 120.290 120.400 -0.580 0.000 2.486 299 K HA -0.050 nan 4.320 nan 0.000 0.194 299 K C -0.248 176.228 176.600 -0.208 0.000 1.033 299 K CA 1.015 56.938 56.287 -0.606 0.000 1.004 299 K CB 0.046 32.114 32.500 -0.720 0.000 0.798 299 K HN 0.315 8.255 8.250 -0.517 0.000 0.495 300 I N 2.222 122.717 120.570 -0.125 0.000 2.304 300 I HA -0.024 nan 4.170 nan 0.000 0.291 300 I C -1.160 174.962 176.117 0.008 0.000 1.018 300 I CA -0.103 61.171 61.300 -0.043 0.000 1.260 300 I CB 0.042 38.021 38.000 -0.035 0.000 1.390 300 I HN -0.442 7.926 8.210 -0.137 -0.239 0.475 301 T N 3.801 118.376 114.554 0.036 0.000 2.883 301 T HA 0.318 nan 4.350 nan 0.000 0.296 301 T C -2.288 172.477 174.700 0.108 0.000 1.117 301 T CA -2.054 60.087 62.100 0.070 0.000 1.006 301 T CB 2.942 71.848 68.868 0.062 0.000 1.191 301 T HN -0.070 8.186 8.240 0.026 0.000 0.508 302 Y N 1.804 122.090 120.300 -0.024 0.000 2.421 302 Y HA 0.317 nan 4.550 nan 0.000 0.339 302 Y C -1.553 174.295 175.900 -0.088 0.000 0.996 302 Y CA -0.198 57.861 58.100 -0.067 0.000 1.046 302 Y CB 2.764 41.165 38.460 -0.100 0.000 1.226 302 Y HN 0.385 8.762 8.280 0.162 0.000 0.445 303 G N 5.815 114.285 108.800 -0.550 0.000 2.526 303 G HA2 -0.286 nan 3.960 nan 0.000 0.250 303 G HA3 -0.286 nan 3.960 nan 0.000 0.250 303 G C -2.223 172.630 174.900 -0.079 0.000 1.289 303 G CA -0.570 44.367 45.100 -0.271 0.000 0.947 303 G HN 0.059 7.924 8.290 -0.709 0.000 0.517 304 A N 1.841 124.679 122.820 0.030 0.000 2.671 304 A HA 0.228 nan 4.320 nan 0.000 0.306 304 A C -0.936 176.662 177.584 0.024 0.000 1.473 304 A CA -0.061 51.985 52.037 0.015 0.000 1.155 304 A CB -0.713 18.302 19.000 0.026 0.000 1.123 304 A HN 0.089 8.307 8.150 0.113 0.000 0.545 305 c N 3.689 122.298 118.600 0.015 0.000 2.562 305 c HA 0.390 nan 4.570 nan 0.000 0.332 305 c C -2.458 171.646 174.090 0.024 0.000 1.201 305 c CA -2.930 53.419 56.329 0.032 0.000 1.803 305 c CB 0.804 43.344 42.510 0.050 0.000 2.328 305 c HN -0.211 8.018 8.230 -0.001 0.000 0.500 306 P HA 0.070 nan 4.420 nan 0.000 0.274 306 P C -1.842 175.505 177.300 0.078 0.000 1.237 306 P CA -0.692 62.414 63.100 0.011 0.000 0.793 306 P CB 0.629 32.332 31.700 0.005 0.000 0.977 307 K N 0.731 121.193 120.400 0.103 0.000 2.339 307 K HA 0.016 nan 4.320 nan 0.000 0.286 307 K C -0.035 176.719 176.600 0.257 0.000 1.050 307 K CA -0.168 56.241 56.287 0.203 0.000 0.956 307 K CB 0.870 33.532 32.500 0.269 0.000 0.990 307 K HN 0.085 8.349 8.250 0.024 0.000 0.475 308 Y N 4.190 124.561 120.300 0.118 0.000 2.511 308 Y HA 0.001 nan 4.550 nan 0.000 0.332 308 Y C -1.226 174.718 175.900 0.073 0.000 1.177 308 Y CA 1.636 59.790 58.100 0.090 0.000 1.422 308 Y CB 0.519 39.012 38.460 0.055 0.000 1.271 308 Y HN -0.020 8.445 8.280 0.309 0.000 0.550 309 V N 7.072 126.532 119.914 -0.756 0.000 3.078 309 V HA 0.240 nan 4.120 nan 0.000 0.311 309 V C -1.121 174.553 176.094 -0.699 0.000 1.138 309 V CA -1.147 60.844 62.300 -0.516 0.000 1.007 309 V CB 3.721 35.342 31.823 -0.336 0.000 1.045 309 V HN 0.132 7.653 8.190 -1.115 0.000 0.432 310 K N 0.879 121.079 120.400 -0.334 0.000 2.116 310 K HA -0.109 nan 4.320 nan 0.000 0.203 310 K C -0.633 175.861 176.600 -0.177 0.000 1.052 310 K CA 1.729 57.900 56.287 -0.193 0.000 0.952 310 K CB 0.171 32.629 32.500 -0.070 0.000 0.729 310 K HN 0.538 8.645 8.250 -0.238 0.000 0.446 311 Q N -0.902 118.790 119.800 -0.181 0.000 2.386 311 Q HA -0.126 nan 4.340 nan 0.000 0.282 311 Q C -0.780 175.153 176.000 -0.113 0.000 1.050 311 Q CA 0.977 56.701 55.803 -0.131 0.000 0.918 311 Q CB 0.462 29.116 28.738 -0.139 0.000 1.266 311 Q HN -0.376 7.766 8.270 -0.214 0.000 0.423 312 N N -3.034 115.627 118.700 -0.065 0.000 2.220 312 N HA -0.047 nan 4.740 nan 0.000 0.195 312 N C -1.204 174.294 175.510 -0.021 0.000 1.123 312 N CA 0.257 53.282 53.050 -0.040 0.000 0.874 312 N CB 1.007 39.482 38.487 -0.019 0.000 0.995 312 N HN 0.063 8.411 8.380 -0.053 0.000 0.498 313 T N -0.464 114.076 114.554 -0.024 0.000 2.933 313 T HA 0.372 nan 4.350 nan 0.000 0.305 313 T C -2.461 172.231 174.700 -0.013 0.000 1.092 313 T CA -0.630 61.465 62.100 -0.008 0.000 1.008 313 T CB 1.353 70.219 68.868 -0.004 0.000 1.102 313 T HN -0.892 7.327 8.240 -0.035 0.000 0.469 314 L N 5.249 126.477 121.223 0.009 0.000 2.555 314 L HA 0.428 nan 4.340 nan 0.000 0.264 314 L C -1.953 174.938 176.870 0.035 0.000 0.972 314 L CA -0.063 54.783 54.840 0.011 0.000 0.876 314 L CB 3.823 45.884 42.059 0.003 0.000 1.216 314 L HN 0.698 9.332 8.230 0.026 -0.389 0.415 315 K N 3.681 124.095 120.400 0.022 0.000 2.240 315 K HA 0.527 nan 4.320 nan 0.000 0.271 315 K C -1.252 175.364 176.600 0.027 0.000 1.018 315 K CA -1.180 55.123 56.287 0.025 0.000 0.874 315 K CB 1.124 33.633 32.500 0.015 0.000 1.098 315 K HN 0.006 8.262 8.250 0.011 0.000 0.458 316 L N 5.893 127.137 121.223 0.034 0.000 2.278 316 L HA 0.072 nan 4.340 nan 0.000 0.287 316 L C -1.536 175.348 176.870 0.023 0.000 1.072 316 L CA -1.380 53.479 54.840 0.032 0.000 0.819 316 L CB 1.708 43.790 42.059 0.039 0.000 1.176 316 L HN 0.633 8.885 8.230 0.037 0.000 0.435 317 A N 6.899 129.731 122.820 0.019 0.000 2.548 317 A HA -0.096 nan 4.320 nan 0.000 0.247 317 A C -0.184 177.411 177.584 0.020 0.000 1.067 317 A CA 0.958 53.005 52.037 0.018 0.000 0.757 317 A CB 0.050 19.059 19.000 0.015 0.000 0.996 317 A HN 0.368 8.529 8.150 0.019 0.000 0.504 318 T N -0.797 113.771 114.554 0.023 0.000 3.293 318 T HA 0.270 nan 4.350 nan 0.000 0.276 318 T C -0.299 174.422 174.700 0.035 0.000 1.003 318 T CA -0.827 61.287 62.100 0.025 0.000 0.916 318 T CB -0.046 68.835 68.868 0.023 0.000 1.134 318 T HN 0.359 8.500 8.240 0.023 0.113 0.530 319 G N 1.748 110.571 108.800 0.039 0.000 2.608 319 G HA2 0.274 nan 3.960 nan 0.000 0.291 319 G HA3 0.274 nan 3.960 nan 0.000 0.291 319 G C -2.035 172.897 174.900 0.054 0.000 1.425 319 G CA 0.048 45.188 45.100 0.066 0.000 0.787 319 G HN -0.801 7.444 8.290 0.030 0.063 0.484 320 M N -2.369 117.278 119.600 0.078 0.000 2.036 320 M HA 0.136 nan 4.480 nan 0.000 0.276 320 M C -0.556 175.760 176.300 0.027 0.000 1.262 320 M CA 0.789 56.109 55.300 0.033 0.000 1.097 320 M CB 1.069 33.676 32.600 0.012 0.000 1.386 320 M HN 0.199 8.575 8.290 0.144 0.000 0.482 321 R N -1.396 119.101 120.500 -0.005 0.000 2.590 321 R HA -0.185 nan 4.340 nan 0.000 0.274 321 R C -0.800 175.519 176.300 0.032 0.000 1.061 321 R CA 0.680 56.783 56.100 0.004 0.000 1.081 321 R CB 0.525 30.820 30.300 -0.010 0.000 0.984 321 R HN 0.153 8.401 8.270 -0.036 0.000 0.448 322 N N 4.983 123.701 118.700 0.029 0.000 2.420 322 N HA -0.038 nan 4.740 nan 0.000 0.249 322 N C -0.988 174.551 175.510 0.049 0.000 1.033 322 N CA 0.135 53.204 53.050 0.032 0.000 0.944 322 N CB 0.528 39.014 38.487 -0.003 0.000 1.113 322 N HN -0.038 8.353 8.380 0.018 0.000 0.502 323 V N 6.486 126.455 119.914 0.091 0.000 2.260 323 V HA 0.313 nan 4.120 nan 0.000 0.263 323 V C -1.112 175.010 176.094 0.046 0.000 1.036 323 V CA -2.852 59.497 62.300 0.081 0.000 0.874 323 V CB -0.619 31.289 31.823 0.142 0.000 1.116 323 V HN 0.102 8.376 8.190 0.140 0.000 0.454 324 P HA 0.149 nan 4.420 nan 0.000 0.271 324 P C -0.248 177.046 177.300 -0.010 0.000 1.233 324 P CA -0.053 63.043 63.100 -0.006 0.000 0.789 324 P CB 2.235 33.928 31.700 -0.011 0.000 0.951 325 E N -0.478 119.711 120.200 -0.018 0.000 2.216 325 E HA -0.046 nan 4.350 nan 0.000 0.192 325 E C 0.054 176.648 176.600 -0.011 0.000 0.973 325 E CA 0.710 57.100 56.400 -0.016 0.000 0.851 325 E CB 0.292 29.979 29.700 -0.022 0.000 0.804 325 E HN 0.359 8.706 8.360 -0.021 0.000 0.477 326 K N 0.887 121.280 120.400 -0.011 0.000 2.143 326 K HA -0.123 nan 4.320 nan 0.000 0.239 326 K C 0.143 176.740 176.600 -0.006 0.000 1.048 326 K CA 0.276 56.558 56.287 -0.008 0.000 0.867 326 K CB 0.351 32.846 32.500 -0.008 0.000 1.088 326 K HN -0.169 8.074 8.250 -0.013 0.000 0.510 327 Q N 0.043 119.840 119.800 -0.004 0.000 2.668 327 Q HA -0.033 nan 4.340 nan 0.000 0.441 327 Q C -0.447 175.551 176.000 -0.003 0.000 1.115 327 Q CA 1.347 57.148 55.803 -0.003 0.000 0.690 327 Q CB -0.648 28.088 28.738 -0.003 0.000 4.428 327 Q HN 0.183 8.450 8.270 -0.005 0.000 0.367 328 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