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 1t60_1_V DATA FIRST_RESID 4 DATA SEQUENCE HGFLVTRHSQ TTDDPQcPPG TKILYHGYSL LYVQGNERAH GQDLGTAGSc DATA SEQUENCE LRKFSTMPFL FcNINNVcNF ASRNDYSYWL STPEPMPMSM APITGENIRP DATA SEQUENCE FISRcAVcEA PAMVMAVHSQ TIQIPQcPTG WSSLWIGYSF VMHTSAGAEG DATA SEQUENCE SGQALASPGS cLEEFRSAPF IEcHGRGTcN YYANAYSFWL ATIERSEMFK DATA SEQUENCE KPTPSTLKAG ELRTHVSRcQ VcMR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.234 175.328 -0.157 0.000 0.993 4 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 4 H CB 0.000 29.877 29.762 0.191 0.000 1.292 5 G N 0.914 109.751 108.800 0.061 0.000 2.163 5 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.213 5 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.213 5 G C -0.067 174.753 174.900 -0.133 0.000 0.991 5 G CA 0.114 45.177 45.100 -0.062 0.000 0.653 5 G HN 0.190 nan 8.290 nan 0.000 0.518 6 F N 0.455 120.399 119.950 -0.011 0.000 2.506 6 F HA 0.629 5.156 4.527 -0.000 0.000 0.351 6 F C 1.154 176.945 175.800 -0.014 0.000 1.136 6 F CA 0.103 58.074 58.000 -0.049 0.000 1.298 6 F CB 0.614 39.535 39.000 -0.130 0.000 1.145 6 F HN -0.015 nan 8.300 nan 0.000 0.593 7 L N 2.890 124.231 121.223 0.195 0.000 2.371 7 L HA 0.780 5.120 4.340 -0.000 0.000 0.262 7 L C -1.142 175.796 176.870 0.113 0.000 1.006 7 L CA -1.094 53.816 54.840 0.117 0.000 0.818 7 L CB 2.287 44.394 42.059 0.080 0.000 1.354 7 L HN 0.369 nan 8.230 nan 0.000 0.415 8 V N 0.767 120.729 119.914 0.081 0.000 2.851 8 V HA 0.591 4.711 4.120 -0.000 0.000 0.307 8 V C -0.750 175.393 176.094 0.081 0.000 1.129 8 V CA 0.051 62.411 62.300 0.100 0.000 0.932 8 V CB 2.576 34.457 31.823 0.097 0.000 1.024 8 V HN 0.820 nan 8.190 nan 0.000 0.426 9 T N 6.757 121.371 114.554 0.100 0.000 2.859 9 T HA 0.612 4.962 4.350 -0.000 0.000 0.281 9 T C -0.563 174.128 174.700 -0.016 0.000 1.005 9 T CA -0.426 61.658 62.100 -0.026 0.000 1.025 9 T CB 1.307 70.140 68.868 -0.058 0.000 0.977 9 T HN 0.776 nan 8.240 nan 0.000 0.458 10 R N 1.346 121.706 120.500 -0.234 0.000 2.686 10 R HA 0.389 4.729 4.340 -0.000 0.000 0.286 10 R C -1.179 174.817 176.300 -0.506 0.000 0.969 10 R CA -0.689 55.204 56.100 -0.345 0.000 0.898 10 R CB 0.888 31.013 30.300 -0.292 0.000 1.183 10 R HN 0.691 nan 8.270 nan 0.000 0.456 11 H N 1.878 120.866 119.070 -0.137 0.000 2.539 11 H HA 0.119 4.675 4.556 -0.000 0.000 0.332 11 H C 0.673 175.947 175.328 -0.091 0.000 1.031 11 H CA -0.237 55.782 56.048 -0.048 0.000 1.206 11 H CB 2.344 32.121 29.762 0.026 0.000 1.446 11 H HN 0.784 nan 8.280 nan 0.000 0.496 12 S N 2.201 117.926 115.700 0.042 0.000 2.428 12 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 12 S C 0.786 175.405 174.600 0.031 0.000 1.014 12 S CA 0.525 58.727 58.200 0.003 0.000 0.957 12 S CB 0.062 63.266 63.200 0.006 0.000 0.784 12 S HN 0.767 nan 8.310 nan 0.000 0.499 13 Q N 0.920 120.770 119.800 0.082 0.000 2.481 13 Q HA -0.162 4.178 4.340 -0.000 0.000 0.258 13 Q C 0.133 176.163 176.000 0.050 0.000 0.961 13 Q CA 1.022 56.870 55.803 0.076 0.000 1.121 13 Q CB -2.510 26.259 28.738 0.053 0.000 1.503 13 Q HN 0.945 nan 8.270 nan 0.000 0.544 14 T N -7.341 107.238 114.554 0.041 0.000 2.696 14 T HA 0.387 4.737 4.350 -0.000 0.000 0.291 14 T C 0.431 175.138 174.700 0.012 0.000 1.095 14 T CA -0.101 62.006 62.100 0.012 0.000 1.026 14 T CB 1.775 70.639 68.868 -0.006 0.000 1.390 14 T HN -0.117 nan 8.240 nan 0.000 0.513 15 T N 0.813 115.358 114.554 -0.016 0.000 3.100 15 T HA 0.194 4.544 4.350 -0.000 0.000 0.253 15 T C 0.010 174.692 174.700 -0.030 0.000 1.118 15 T CA 0.584 62.672 62.100 -0.020 0.000 1.058 15 T CB -1.013 67.829 68.868 -0.043 0.000 0.953 15 T HN 0.781 nan 8.240 nan 0.000 0.515 16 D N 0.125 120.506 120.400 -0.031 0.000 2.229 16 D HA 0.326 4.966 4.640 -0.000 0.000 0.249 16 D C -0.696 175.578 176.300 -0.044 0.000 1.027 16 D CA -0.795 53.178 54.000 -0.046 0.000 0.923 16 D CB 0.533 41.309 40.800 -0.040 0.000 1.174 16 D HN -0.135 nan 8.370 nan 0.000 0.443 17 D N 1.415 121.766 120.400 -0.081 0.000 2.424 17 D HA 0.176 4.816 4.640 -0.000 0.000 0.244 17 D C -1.809 174.502 176.300 0.018 0.000 1.134 17 D CA -0.985 52.981 54.000 -0.057 0.000 0.881 17 D CB 0.460 41.067 40.800 -0.323 0.000 1.191 17 D HN 0.319 nan 8.370 nan 0.000 0.445 18 P HA 0.086 nan 4.420 nan 0.000 0.276 18 P C -0.781 176.566 177.300 0.078 0.000 1.244 18 P CA -0.595 62.518 63.100 0.022 0.000 0.801 18 P CB 0.944 32.615 31.700 -0.048 0.000 1.006 19 Q N 1.163 120.986 119.800 0.038 0.000 2.257 19 Q HA 0.289 4.629 4.340 -0.000 0.000 0.255 19 Q C -0.880 175.144 176.000 0.041 0.000 0.920 19 Q CA -0.615 55.225 55.803 0.062 0.000 0.927 19 Q CB 0.719 29.484 28.738 0.046 0.000 1.229 19 Q HN 0.437 nan 8.270 nan 0.000 0.433 20 c N 6.158 124.781 118.600 0.039 0.000 2.642 20 c HA 0.184 4.754 4.570 -0.000 0.000 0.420 20 c C -1.883 172.256 174.090 0.080 0.000 1.349 20 c CA -0.779 55.574 56.329 0.040 0.000 1.821 20 c CB -0.690 41.828 42.510 0.013 0.000 2.637 20 c HN 0.733 nan 8.230 nan 0.000 0.605 21 P HA 0.143 nan 4.420 nan 0.000 0.268 21 P C -2.524 174.831 177.300 0.092 0.000 1.208 21 P CA -0.656 62.537 63.100 0.155 0.000 0.777 21 P CB -0.195 31.650 31.700 0.241 0.000 0.875 22 P HA 0.125 nan 4.420 nan 0.000 0.267 22 P C 0.847 178.169 177.300 0.036 0.000 1.205 22 P CA 1.170 64.300 63.100 0.050 0.000 0.765 22 P CB 0.113 31.840 31.700 0.045 0.000 0.828 23 G N 1.514 110.330 108.800 0.026 0.000 2.201 23 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.212 23 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.212 23 G C 0.158 175.068 174.900 0.016 0.000 0.994 23 G CA 0.186 45.294 45.100 0.013 0.000 0.644 23 G HN 0.810 nan 8.290 nan 0.000 0.508 24 T N -1.514 113.057 114.554 0.029 0.000 2.907 24 T HA 0.730 5.080 4.350 -0.000 0.000 0.292 24 T C -0.531 174.187 174.700 0.031 0.000 1.043 24 T CA -0.103 62.016 62.100 0.032 0.000 1.003 24 T CB 2.435 71.327 68.868 0.041 0.000 1.084 24 T HN 0.877 nan 8.240 nan 0.000 0.483 25 K N 1.430 121.846 120.400 0.027 0.000 2.259 25 K HA 0.694 5.014 4.320 -0.000 0.000 0.252 25 K C -0.716 175.886 176.600 0.003 0.000 0.936 25 K CA -1.110 55.191 56.287 0.023 0.000 0.810 25 K CB 1.705 34.223 32.500 0.030 0.000 1.143 25 K HN 0.520 nan 8.250 nan 0.000 0.427 26 I N 3.351 123.917 120.570 -0.007 0.000 2.754 26 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 26 I C 0.141 176.243 176.117 -0.024 0.000 1.166 26 I CA -0.274 60.991 61.300 -0.059 0.000 1.417 26 I CB 0.421 38.389 38.000 -0.053 0.000 1.382 26 I HN 0.870 nan 8.210 nan 0.000 0.588 27 L N 6.301 127.489 121.223 -0.058 0.000 2.586 27 L HA 0.281 4.621 4.340 -0.000 0.000 0.204 27 L C -0.793 176.177 176.870 0.166 0.000 1.053 27 L CA -0.273 54.605 54.840 0.062 0.000 0.856 27 L CB 0.087 42.206 42.059 0.101 0.000 1.192 27 L HN 0.749 nan 8.230 nan 0.000 0.484 28 Y N -2.708 117.543 120.300 -0.083 0.000 2.687 28 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 28 Y C -1.222 174.576 175.900 -0.169 0.000 1.189 28 Y CA -1.553 56.517 58.100 -0.049 0.000 1.097 28 Y CB 0.515 38.986 38.460 0.020 0.000 1.342 28 Y HN -0.073 nan 8.280 nan 0.000 0.461 29 H N 0.411 119.565 119.070 0.140 0.000 2.615 29 H HA 0.928 5.484 4.556 -0.000 0.000 0.346 29 H C 0.262 175.672 175.328 0.136 0.000 1.200 29 H CA 0.020 56.076 56.048 0.014 0.000 1.264 29 H CB 2.008 31.755 29.762 -0.024 0.000 1.699 29 H HN 1.095 nan 8.280 nan 0.000 0.567 30 G N -0.687 108.199 108.800 0.143 0.000 2.494 30 G HA2 0.273 4.233 3.960 -0.000 0.000 0.308 30 G HA3 0.273 4.233 3.960 -0.000 0.000 0.308 30 G C -1.960 172.916 174.900 -0.041 0.000 1.263 30 G CA -0.719 44.444 45.100 0.105 0.000 0.840 30 G HN 0.381 nan 8.290 nan 0.000 0.479 31 Y N 0.608 121.121 120.300 0.356 0.000 2.360 31 Y HA 0.555 5.105 4.550 -0.000 0.000 0.337 31 Y C 0.686 176.932 175.900 0.576 0.000 1.039 31 Y CA -0.517 57.826 58.100 0.405 0.000 1.109 31 Y CB 2.299 40.987 38.460 0.379 0.000 1.201 31 Y HN 0.277 nan 8.280 nan 0.000 0.458 32 S N 4.167 120.290 115.700 0.704 0.000 2.423 32 S HA 0.168 4.638 4.470 -0.000 0.000 0.302 32 S C -0.522 174.418 174.600 0.566 0.000 1.143 32 S CA -0.408 58.154 58.200 0.604 0.000 1.080 32 S CB -0.416 63.063 63.200 0.465 0.000 1.081 32 S HN 0.430 nan 8.310 nan 0.000 0.522 33 L N 4.960 126.365 121.223 0.302 0.000 2.276 33 L HA 0.399 4.739 4.340 -0.000 0.000 0.286 33 L C 0.541 177.337 176.870 -0.123 0.000 1.061 33 L CA -0.063 54.644 54.840 -0.222 0.000 0.807 33 L CB 0.914 42.722 42.059 -0.418 0.000 1.177 33 L HN 0.545 nan 8.230 nan 0.000 0.429 34 L N 6.106 127.234 121.223 -0.157 0.000 2.189 34 L HA 0.331 4.671 4.340 -0.000 0.000 0.199 34 L C -0.485 176.417 176.870 0.052 0.000 1.074 34 L CA 0.946 55.755 54.840 -0.051 0.000 0.783 34 L CB -0.107 41.911 42.059 -0.069 0.000 0.955 34 L HN 0.778 nan 8.230 nan 0.000 0.460 35 Y N -2.786 117.390 120.300 -0.207 0.000 2.774 35 Y HA 0.538 5.088 4.550 -0.000 0.000 0.346 35 Y C -1.193 174.696 175.900 -0.018 0.000 1.222 35 Y CA -1.561 56.446 58.100 -0.155 0.000 1.088 35 Y CB 0.114 38.483 38.460 -0.153 0.000 1.354 35 Y HN -0.086 nan 8.280 nan 0.000 0.455 36 V N -0.599 119.333 119.914 0.029 0.000 3.126 36 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 36 V C -1.167 175.003 176.094 0.128 0.000 1.138 36 V CA -0.990 61.324 62.300 0.022 0.000 1.034 36 V CB 1.967 33.723 31.823 -0.111 0.000 1.075 36 V HN 0.996 nan 8.190 nan 0.000 0.442 37 Q N 0.154 120.082 119.800 0.213 0.000 2.294 37 Q HA 0.660 5.000 4.340 -0.000 0.000 0.264 37 Q C -0.608 175.583 176.000 0.318 0.000 0.992 37 Q CA -0.248 55.700 55.803 0.242 0.000 0.747 37 Q CB 1.838 30.729 28.738 0.255 0.000 1.262 37 Q HN 1.313 nan 8.270 nan 0.000 0.452 38 G N 2.267 111.155 108.800 0.147 0.000 2.513 38 G HA2 0.282 4.242 3.960 -0.000 0.000 0.317 38 G HA3 0.282 4.242 3.960 -0.000 0.000 0.317 38 G C -0.172 174.784 174.900 0.093 0.000 1.277 38 G CA -0.499 44.719 45.100 0.196 0.000 0.955 38 G HN 0.949 nan 8.290 nan 0.000 0.484 39 N N 1.655 120.398 118.700 0.073 0.000 2.721 39 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 39 N C 0.597 176.124 175.510 0.029 0.000 1.072 39 N CA 0.933 53.974 53.050 -0.015 0.000 0.710 39 N CB -0.398 38.023 38.487 -0.109 0.000 0.993 39 N HN 0.918 nan 8.380 nan 0.000 0.547 40 E N -3.444 116.816 120.200 0.101 0.000 3.673 40 E HA -0.289 4.061 4.350 -0.000 0.000 0.309 40 E C 0.031 176.660 176.600 0.047 0.000 0.819 40 E CA 1.099 57.555 56.400 0.094 0.000 1.111 40 E CB -0.809 28.929 29.700 0.063 0.000 1.561 40 E HN 0.537 nan 8.360 nan 0.000 0.450 41 R N 1.232 121.755 120.500 0.038 0.000 2.338 41 R HA 0.584 4.924 4.340 -0.000 0.000 0.317 41 R C -0.617 175.710 176.300 0.045 0.000 0.968 41 R CA 0.317 56.425 56.100 0.013 0.000 0.849 41 R CB 1.132 31.422 30.300 -0.017 0.000 1.128 41 R HN 0.158 nan 8.270 nan 0.000 0.448 42 A N 3.319 126.168 122.820 0.048 0.000 2.316 42 A HA 0.465 4.785 4.320 -0.000 0.000 0.284 42 A C -1.052 176.601 177.584 0.115 0.000 1.115 42 A CA -0.244 51.867 52.037 0.124 0.000 0.812 42 A CB 0.418 19.472 19.000 0.090 0.000 1.064 42 A HN 0.855 nan 8.150 nan 0.000 0.489 43 H N -0.001 119.094 119.070 0.040 0.000 3.096 43 H HA 0.548 5.104 4.556 -0.000 0.000 0.335 43 H C -0.033 175.311 175.328 0.027 0.000 0.990 43 H CA 0.241 56.273 56.048 -0.027 0.000 1.393 43 H CB 0.961 30.681 29.762 -0.070 0.000 1.742 43 H HN 0.901 nan 8.280 nan 0.000 0.501 44 G N 2.430 110.968 108.800 -0.438 0.000 2.521 44 G HA2 0.479 4.439 3.960 -0.000 0.000 0.323 44 G HA3 0.479 4.439 3.960 -0.000 0.000 0.323 44 G C -1.144 173.494 174.900 -0.436 0.000 1.211 44 G CA -0.714 44.196 45.100 -0.316 0.000 0.979 44 G HN 0.530 nan 8.290 nan 0.000 0.490 45 Q N 0.346 120.024 119.800 -0.202 0.000 2.310 45 Q HA 0.208 4.548 4.340 -0.000 0.000 0.270 45 Q C -1.185 174.793 176.000 -0.037 0.000 1.025 45 Q CA -0.627 55.104 55.803 -0.119 0.000 0.772 45 Q CB 2.354 31.058 28.738 -0.056 0.000 1.253 45 Q HN 0.785 nan 8.270 nan 0.000 0.450 46 D N 1.947 122.337 120.400 -0.016 0.000 2.533 46 D HA -0.063 4.577 4.640 -0.000 0.000 0.236 46 D C 0.938 177.301 176.300 0.106 0.000 1.137 46 D CA 0.253 54.270 54.000 0.029 0.000 0.867 46 D CB 0.783 41.606 40.800 0.038 0.000 1.170 46 D HN 0.487 nan 8.370 nan 0.000 0.474 47 L N 3.192 124.501 121.223 0.142 0.000 2.456 47 L HA 0.037 4.377 4.340 -0.000 0.000 0.224 47 L C 2.143 179.249 176.870 0.393 0.000 1.148 47 L CA 0.775 55.776 54.840 0.270 0.000 0.825 47 L CB -0.171 42.001 42.059 0.189 0.000 0.937 47 L HN 0.633 nan 8.230 nan 0.000 0.450 48 G N -0.861 108.095 108.800 0.260 0.000 3.042 48 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.212 48 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.212 48 G C 0.698 175.704 174.900 0.177 0.000 1.166 48 G CA 0.479 45.724 45.100 0.241 0.000 0.767 48 G HN 0.358 nan 8.290 nan 0.000 0.546 49 T N -3.493 111.158 114.554 0.162 0.000 2.945 49 T HA 0.626 4.976 4.350 -0.000 0.000 0.286 49 T C 1.479 176.255 174.700 0.125 0.000 1.025 49 T CA 0.166 62.341 62.100 0.125 0.000 1.039 49 T CB 1.996 70.926 68.868 0.103 0.000 1.068 49 T HN 0.105 nan 8.240 nan 0.000 0.497 50 A N 1.174 124.058 122.820 0.108 0.000 2.076 50 A HA 0.169 4.489 4.320 -0.000 0.000 0.220 50 A C 2.317 180.007 177.584 0.176 0.000 1.160 50 A CA 1.585 53.696 52.037 0.124 0.000 0.653 50 A CB -1.507 17.585 19.000 0.154 0.000 0.801 50 A HN 1.154 nan 8.150 nan 0.000 0.455 51 G N -0.071 108.816 108.800 0.145 0.000 2.470 51 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.220 51 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.220 51 G C 1.589 176.572 174.900 0.138 0.000 1.121 51 G CA 1.341 46.520 45.100 0.132 0.000 0.766 51 G HN 0.893 nan 8.290 nan 0.000 0.553 52 S N -1.996 113.806 115.700 0.171 0.000 2.605 52 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 52 S C 0.499 175.290 174.600 0.319 0.000 0.958 52 S CA -0.279 58.047 58.200 0.211 0.000 0.919 52 S CB -0.216 63.143 63.200 0.264 0.000 0.780 52 S HN 0.169 nan 8.310 nan 0.000 0.507 53 c N 2.336 121.109 118.600 0.288 0.000 2.437 53 c HA 0.690 5.260 4.570 -0.000 0.000 0.307 53 c C -0.872 173.471 174.090 0.421 0.000 1.093 53 c CA -0.946 55.578 56.329 0.325 0.000 1.463 53 c CB -0.921 41.670 42.510 0.135 0.000 1.926 53 c HN 0.512 nan 8.230 nan 0.000 0.420 54 L N 5.794 127.302 121.223 0.474 0.000 2.307 54 L HA 0.539 4.879 4.340 -0.000 0.000 0.282 54 L C 1.589 178.755 176.870 0.494 0.000 1.051 54 L CA 0.329 55.446 54.840 0.462 0.000 0.804 54 L CB 0.949 43.304 42.059 0.494 0.000 1.197 54 L HN 0.625 nan 8.230 nan 0.000 0.431 55 R N 1.434 122.145 120.500 0.351 0.000 2.096 55 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 55 R C -0.170 176.365 176.300 0.392 0.000 1.127 55 R CA 1.151 57.426 56.100 0.292 0.000 0.968 55 R CB 0.031 30.396 30.300 0.107 0.000 0.861 55 R HN 0.483 nan 8.270 nan 0.000 0.440 56 K N 0.420 121.054 120.400 0.391 0.000 2.324 56 K HA 0.212 4.532 4.320 -0.000 0.000 0.253 56 K C -1.161 175.629 176.600 0.317 0.000 0.932 56 K CA -0.693 55.813 56.287 0.367 0.000 0.799 56 K CB 2.031 34.650 32.500 0.198 0.000 1.154 56 K HN -0.163 nan 8.250 nan 0.000 0.425 57 F N 1.102 120.948 119.950 -0.174 0.000 2.403 57 F HA 0.555 5.082 4.527 -0.000 0.000 0.326 57 F C -0.151 175.452 175.800 -0.329 0.000 1.081 57 F CA 0.039 57.686 58.000 -0.589 0.000 1.041 57 F CB 1.633 39.715 39.000 -1.530 0.000 1.234 57 F HN 0.490 nan 8.300 nan 0.000 0.503 58 S N 1.242 115.966 115.700 -1.627 0.000 2.580 58 S HA 0.196 4.666 4.470 -0.000 0.000 0.281 58 S C 0.275 174.223 174.600 -1.086 0.000 1.129 58 S CA -0.098 57.502 58.200 -0.999 0.000 0.862 58 S CB 0.657 63.691 63.200 -0.277 0.000 1.090 58 S HN 1.015 nan 8.310 nan 0.000 0.451 59 T N 0.814 115.000 114.554 -0.612 0.000 2.915 59 T HA 0.091 4.440 4.350 -0.000 0.000 0.269 59 T C 0.719 175.293 174.700 -0.210 0.000 1.071 59 T CA 1.015 62.929 62.100 -0.310 0.000 1.132 59 T CB -0.247 68.520 68.868 -0.168 0.000 0.878 59 T HN 0.426 nan 8.240 nan 0.000 0.479 60 M N 3.094 122.547 119.600 -0.246 0.000 1.998 60 M HA 0.407 4.887 4.480 -0.000 0.000 0.289 60 M C -2.546 173.681 176.300 -0.122 0.000 0.886 60 M CA -3.280 51.816 55.300 -0.340 0.000 0.853 60 M CB 1.947 34.202 32.600 -0.574 0.000 1.462 60 M HN -0.190 nan 8.290 nan 0.000 0.375 61 P HA 0.135 nan 4.420 nan 0.000 0.249 61 P C -0.617 176.847 177.300 0.274 0.000 1.229 61 P CA 0.436 63.641 63.100 0.176 0.000 0.788 61 P CB -0.329 31.538 31.700 0.278 0.000 1.072 62 F N 0.006 120.080 119.950 0.207 0.000 2.692 62 F HA 0.742 5.269 4.527 -0.000 0.000 0.320 62 F C -1.298 174.665 175.800 0.271 0.000 1.123 62 F CA -1.853 56.264 58.000 0.196 0.000 0.961 62 F CB 0.498 39.583 39.000 0.142 0.000 1.383 62 F HN -0.276 nan 8.300 nan 0.000 0.483 63 L N 0.070 121.558 121.223 0.441 0.000 2.403 63 L HA 0.912 5.252 4.340 -0.000 0.000 0.253 63 L C -1.312 175.765 176.870 0.345 0.000 1.045 63 L CA -1.319 53.687 54.840 0.278 0.000 0.845 63 L CB 1.689 43.872 42.059 0.206 0.000 1.447 63 L HN 0.854 nan 8.230 nan 0.000 0.411 64 F N -1.657 118.421 119.950 0.213 0.000 2.588 64 F HA 0.955 5.482 4.527 -0.000 0.000 0.314 64 F C -0.728 175.133 175.800 0.102 0.000 1.069 64 F CA -1.411 56.683 58.000 0.156 0.000 0.931 64 F CB 1.234 40.324 39.000 0.149 0.000 1.260 64 F HN 0.714 nan 8.300 nan 0.000 0.465 65 c N 1.821 120.646 118.600 0.374 0.000 2.848 65 c HA 0.753 5.323 4.570 -0.000 0.000 0.317 65 c C -0.513 173.721 174.090 0.241 0.000 1.260 65 c CA -0.612 55.862 56.329 0.242 0.000 1.656 65 c CB 1.647 44.233 42.510 0.127 0.000 2.174 65 c HN 0.992 nan 8.230 nan 0.000 0.479 66 N N -0.528 118.275 118.700 0.172 0.000 2.469 66 N HA 0.462 5.202 4.740 -0.000 0.000 0.286 66 N C 0.393 175.947 175.510 0.073 0.000 1.275 66 N CA -0.761 52.360 53.050 0.119 0.000 0.790 66 N CB 0.929 39.493 38.487 0.128 0.000 1.446 66 N HN 0.735 nan 8.380 nan 0.000 0.501 67 I N 0.923 121.523 120.570 0.051 0.000 2.700 67 I HA -0.144 4.026 4.170 -0.000 0.000 0.261 67 I C 0.881 177.018 176.117 0.034 0.000 1.219 67 I CA 1.008 62.329 61.300 0.035 0.000 1.463 67 I CB -0.181 37.833 38.000 0.024 0.000 1.092 67 I HN 0.589 nan 8.210 nan 0.000 0.452 68 N N 0.907 119.631 118.700 0.041 0.000 2.434 68 N HA -0.153 4.587 4.740 -0.000 0.000 0.196 68 N C 0.097 175.628 175.510 0.035 0.000 1.183 68 N CA 0.315 53.387 53.050 0.035 0.000 0.849 68 N CB -0.794 37.716 38.487 0.039 0.000 0.992 68 N HN 0.306 nan 8.380 nan 0.000 0.460 69 N N -0.765 117.958 118.700 0.038 0.000 2.735 69 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 69 N C -1.384 174.146 175.510 0.033 0.000 1.083 69 N CA 0.595 53.665 53.050 0.033 0.000 0.703 69 N CB -1.411 37.090 38.487 0.023 0.000 1.005 69 N HN 0.199 nan 8.380 nan 0.000 0.550 70 V N 0.343 120.284 119.914 0.046 0.000 2.588 70 V HA 0.460 4.580 4.120 -0.000 0.000 0.304 70 V C 0.404 176.526 176.094 0.046 0.000 1.042 70 V CA -0.677 61.647 62.300 0.039 0.000 0.877 70 V CB 2.465 34.315 31.823 0.044 0.000 0.996 70 V HN 0.247 nan 8.190 nan 0.000 0.425 71 c N 3.801 122.404 118.600 0.004 0.000 2.493 71 c HA 0.608 5.178 4.570 -0.000 0.000 0.326 71 c C -0.056 173.947 174.090 -0.144 0.000 1.200 71 c CA -0.894 55.410 56.329 -0.040 0.000 1.739 71 c CB 1.336 43.833 42.510 -0.022 0.000 2.300 71 c HN 0.858 nan 8.230 nan 0.000 0.500 72 N N 1.110 119.570 118.700 -0.399 0.000 2.296 72 N HA 0.508 5.248 4.740 -0.000 0.000 0.294 72 N C -1.605 173.620 175.510 -0.476 0.000 1.033 72 N CA -0.276 52.476 53.050 -0.497 0.000 0.839 72 N CB 2.065 40.105 38.487 -0.746 0.000 1.395 72 N HN 0.671 nan 8.380 nan 0.000 0.479 73 F N 1.933 121.669 119.950 -0.356 0.000 2.467 73 F HA 0.503 5.030 4.527 -0.000 0.000 0.336 73 F C 0.702 176.364 175.800 -0.230 0.000 1.123 73 F CA -0.556 57.276 58.000 -0.280 0.000 0.964 73 F CB 1.106 39.994 39.000 -0.188 0.000 1.136 73 F HN 0.693 nan 8.300 nan 0.000 0.447 74 A N 3.575 125.771 122.820 -1.039 0.000 2.748 74 A HA -0.229 4.091 4.320 -0.000 0.000 0.297 74 A C 0.579 177.915 177.584 -0.413 0.000 1.508 74 A CA 1.282 52.816 52.037 -0.838 0.000 0.799 74 A CB -2.280 16.063 19.000 -1.095 0.000 1.011 74 A HN 0.773 nan 8.150 nan 0.000 0.500 75 S N -1.669 113.858 115.700 -0.288 0.000 2.624 75 S HA 0.456 4.926 4.470 -0.000 0.000 0.246 75 S C 0.551 175.141 174.600 -0.016 0.000 1.072 75 S CA 0.317 58.431 58.200 -0.143 0.000 1.045 75 S CB 0.323 63.442 63.200 -0.135 0.000 0.851 75 S HN 0.804 nan 8.310 nan 0.000 0.480 76 R N 1.152 121.655 120.500 0.005 0.000 2.873 76 R HA 0.377 4.717 4.340 -0.000 0.000 0.093 76 R C -1.131 175.159 176.300 -0.017 0.000 0.634 76 R CA -0.373 55.770 56.100 0.071 0.000 0.452 76 R CB 0.303 30.745 30.300 0.236 0.000 0.377 76 R HN 0.163 nan 8.270 nan 0.000 0.326 77 N N 0.708 119.404 118.700 -0.007 0.000 2.651 77 N HA 0.183 4.923 4.740 -0.000 0.000 0.277 77 N C -1.808 173.632 175.510 -0.116 0.000 1.787 77 N CA -0.202 52.783 53.050 -0.108 0.000 0.818 77 N CB 0.826 39.256 38.487 -0.095 0.000 1.316 77 N HN 0.229 nan 8.380 nan 0.000 0.503 78 D N 0.166 120.531 120.400 -0.059 0.000 2.387 78 D HA 0.330 4.970 4.640 -0.000 0.000 0.255 78 D C -0.504 175.793 176.300 -0.004 0.000 1.081 78 D CA 0.329 54.399 54.000 0.118 0.000 0.994 78 D CB 1.038 42.018 40.800 0.299 0.000 1.127 78 D HN 0.108 nan 8.370 nan 0.000 0.513 79 Y N -0.758 119.629 120.300 0.144 0.000 2.633 79 Y HA 0.517 5.066 4.550 -0.000 0.000 0.339 79 Y C 0.327 176.211 175.900 -0.027 0.000 1.045 79 Y CA -1.058 57.020 58.100 -0.037 0.000 1.098 79 Y CB 1.628 39.996 38.460 -0.153 0.000 1.296 79 Y HN 0.241 nan 8.280 nan 0.000 0.494 80 S N -0.229 115.402 115.700 -0.115 0.000 2.540 80 S HA 0.766 5.236 4.470 -0.000 0.000 0.275 80 S C -2.005 172.315 174.600 -0.467 0.000 1.123 80 S CA -0.860 57.256 58.200 -0.140 0.000 0.907 80 S CB 1.134 64.385 63.200 0.085 0.000 1.081 80 S HN 0.497 nan 8.310 nan 0.000 0.476 81 Y N 0.457 120.483 120.300 -0.456 0.000 2.391 81 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 81 Y C -1.078 174.610 175.900 -0.354 0.000 0.965 81 Y CA -0.563 57.351 58.100 -0.309 0.000 1.067 81 Y CB 1.558 39.617 38.460 -0.667 0.000 1.199 81 Y HN 0.794 nan 8.280 nan 0.000 0.450 82 W N 3.194 124.633 121.300 0.231 0.000 2.936 82 W HA 0.672 5.332 4.660 -0.000 0.000 0.338 82 W C -1.149 175.514 176.519 0.240 0.000 1.121 82 W CA -1.041 56.443 57.345 0.232 0.000 1.209 82 W CB 0.947 30.577 29.460 0.284 0.000 1.420 82 W HN 0.240 nan 8.180 nan 0.000 0.516 83 L N 2.890 124.348 121.223 0.390 0.000 2.483 83 L HA 0.246 4.586 4.340 -0.000 0.000 0.276 83 L C 0.924 177.972 176.870 0.297 0.000 1.213 83 L CA 0.299 55.307 54.840 0.280 0.000 0.843 83 L CB 0.301 42.436 42.059 0.126 0.000 1.107 83 L HN 0.611 nan 8.230 nan 0.000 0.487 84 S N -0.054 115.796 115.700 0.251 0.000 2.689 84 S HA 0.693 5.163 4.470 -0.000 0.000 0.306 84 S C -0.214 174.493 174.600 0.177 0.000 1.104 84 S CA -0.608 57.737 58.200 0.242 0.000 0.973 84 S CB 1.912 65.302 63.200 0.317 0.000 1.121 84 S HN 0.679 nan 8.310 nan 0.000 0.523 85 T N -2.140 112.504 114.554 0.150 0.000 2.884 85 T HA 0.556 4.906 4.350 -0.000 0.000 0.277 85 T C -2.072 172.653 174.700 0.042 0.000 0.976 85 T CA -1.795 60.341 62.100 0.060 0.000 0.956 85 T CB 0.611 69.472 68.868 -0.011 0.000 1.113 85 T HN 0.507 nan 8.240 nan 0.000 0.554 86 P HA 0.147 nan 4.420 nan 0.000 0.249 86 P C 0.152 177.406 177.300 -0.077 0.000 1.241 86 P CA 0.028 63.107 63.100 -0.035 0.000 0.781 86 P CB -0.135 31.540 31.700 -0.041 0.000 1.088 87 E N 3.389 123.502 120.200 -0.145 0.000 2.558 87 E HA 0.023 4.373 4.350 -0.000 0.000 0.255 87 E C -1.786 174.722 176.600 -0.154 0.000 0.968 87 E CA -1.473 54.743 56.400 -0.307 0.000 0.939 87 E CB -0.054 29.158 29.700 -0.814 0.000 0.921 87 E HN 0.237 nan 8.360 nan 0.000 0.477 88 P HA 0.016 nan 4.420 nan 0.000 0.274 88 P C -0.410 176.994 177.300 0.174 0.000 1.231 88 P CA -0.331 62.770 63.100 0.002 0.000 0.790 88 P CB 0.729 32.412 31.700 -0.027 0.000 0.951 89 M N 2.855 122.546 119.600 0.152 0.000 2.248 89 M HA 0.194 4.674 4.480 -0.000 0.000 0.337 89 M C -2.000 174.388 176.300 0.147 0.000 1.121 89 M CA -1.420 54.004 55.300 0.206 0.000 1.155 89 M CB 0.019 32.648 32.600 0.047 0.000 1.514 89 M HN 0.234 nan 8.290 nan 0.000 0.452 90 P HA 0.065 nan 4.420 nan 0.000 0.269 90 P C 0.234 177.559 177.300 0.042 0.000 1.215 90 P CA 0.133 63.289 63.100 0.094 0.000 0.780 90 P CB 0.531 32.274 31.700 0.073 0.000 0.898 91 M N 1.093 120.710 119.600 0.030 0.000 2.082 91 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 91 M C 2.003 178.307 176.300 0.006 0.000 1.069 91 M CA 2.524 57.832 55.300 0.013 0.000 1.102 91 M CB -0.888 31.718 32.600 0.010 0.000 1.336 91 M HN 0.454 nan 8.290 nan 0.000 0.404 92 S N 0.074 115.778 115.700 0.007 0.000 2.419 92 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 92 S C 1.347 175.943 174.600 -0.007 0.000 1.019 92 S CA 1.223 59.423 58.200 0.001 0.000 0.982 92 S CB -0.574 62.627 63.200 0.001 0.000 0.789 92 S HN 0.640 nan 8.310 nan 0.000 0.490 93 M N -0.756 118.838 119.600 -0.010 0.000 2.872 93 M HA -0.185 4.295 4.480 -0.000 0.000 0.200 93 M C 0.297 176.569 176.300 -0.048 0.000 0.582 93 M CA 0.514 55.797 55.300 -0.028 0.000 0.706 93 M CB -2.379 30.205 32.600 -0.027 0.000 2.560 93 M HN 0.606 nan 8.290 nan 0.000 0.476 94 A N -0.033 122.766 122.820 -0.036 0.000 2.279 94 A HA 0.780 5.100 4.320 -0.000 0.000 0.303 94 A C -2.211 175.340 177.584 -0.056 0.000 1.108 94 A CA -1.229 50.787 52.037 -0.036 0.000 0.830 94 A CB 0.253 19.243 19.000 -0.016 0.000 1.106 94 A HN 0.090 nan 8.150 nan 0.000 0.493 95 P HA 0.134 nan 4.420 nan 0.000 0.265 95 P C -0.792 176.471 177.300 -0.063 0.000 1.187 95 P CA 0.580 63.658 63.100 -0.038 0.000 0.766 95 P CB 0.194 31.917 31.700 0.039 0.000 0.820 96 I N 2.086 122.581 120.570 -0.124 0.000 2.440 96 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 96 I C 0.972 177.039 176.117 -0.083 0.000 0.995 96 I CA -0.026 61.191 61.300 -0.139 0.000 1.306 96 I CB 1.204 39.011 38.000 -0.321 0.000 1.407 96 I HN 0.371 nan 8.210 nan 0.000 0.501 97 T N 1.149 115.677 114.554 -0.044 0.000 2.865 97 T HA 0.745 5.095 4.350 -0.000 0.000 0.294 97 T C 0.398 175.092 174.700 -0.011 0.000 1.119 97 T CA -0.223 61.863 62.100 -0.023 0.000 1.007 97 T CB 1.388 70.248 68.868 -0.014 0.000 1.225 97 T HN 1.069 nan 8.240 nan 0.000 0.515 98 G N 1.132 109.929 108.800 -0.005 0.000 2.627 98 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.312 98 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.312 98 G C 0.776 175.673 174.900 -0.005 0.000 1.299 98 G CA 0.731 45.831 45.100 0.000 0.000 0.989 98 G HN 0.864 nan 8.290 nan 0.000 0.547 99 E N 1.276 121.474 120.200 -0.003 0.000 2.333 99 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 99 E C 2.321 178.921 176.600 0.001 0.000 1.007 99 E CA 0.899 57.293 56.400 -0.009 0.000 0.845 99 E CB -0.303 29.394 29.700 -0.004 0.000 0.766 99 E HN 0.485 nan 8.360 nan 0.000 0.507 100 N N 0.487 119.201 118.700 0.023 0.000 2.520 100 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 100 N C 1.815 177.413 175.510 0.148 0.000 1.068 100 N CA 0.449 53.545 53.050 0.077 0.000 0.911 100 N CB 0.062 38.594 38.487 0.076 0.000 0.961 100 N HN 0.300 nan 8.380 nan 0.000 0.446 101 I N 0.688 121.283 120.570 0.041 0.000 2.406 101 I HA -0.162 4.008 4.170 -0.000 0.000 0.249 101 I C 2.529 178.631 176.117 -0.026 0.000 1.122 101 I CA 0.363 61.665 61.300 0.003 0.000 1.431 101 I CB -0.083 37.839 38.000 -0.130 0.000 1.087 101 I HN -0.014 nan 8.210 nan 0.000 0.424 102 R N 1.918 122.345 120.500 -0.123 0.000 2.159 102 R HA -0.215 4.125 4.340 -0.000 0.000 0.249 102 R C -0.662 175.582 176.300 -0.094 0.000 1.136 102 R CA 2.315 58.315 56.100 -0.168 0.000 0.951 102 R CB -1.624 28.618 30.300 -0.096 0.000 0.876 102 R HN 0.191 nan 8.270 nan 0.000 0.440 103 P HA -0.110 nan 4.420 nan 0.000 0.219 103 P C 0.426 177.570 177.300 -0.260 0.000 1.146 103 P CA 1.286 64.275 63.100 -0.184 0.000 0.808 103 P CB -0.030 31.496 31.700 -0.290 0.000 0.779 104 F N -1.598 118.301 119.950 -0.085 0.000 2.743 104 F HA 0.075 4.602 4.527 -0.000 0.000 0.297 104 F C 1.154 176.922 175.800 -0.054 0.000 1.131 104 F CA 0.060 58.034 58.000 -0.043 0.000 1.426 104 F CB -0.254 38.721 39.000 -0.042 0.000 1.116 104 F HN -0.202 nan 8.300 nan 0.000 0.583 105 I N 0.440 121.017 120.570 0.012 0.000 2.352 105 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 105 I C 0.772 176.959 176.117 0.116 0.000 1.036 105 I CA -0.507 60.784 61.300 -0.015 0.000 1.336 105 I CB 0.519 38.287 38.000 -0.387 0.000 1.407 105 I HN -0.131 nan 8.210 nan 0.000 0.497 106 S N 7.314 123.134 115.700 0.200 0.000 2.579 106 S HA 0.299 4.769 4.470 -0.000 0.000 0.275 106 S C 0.266 175.011 174.600 0.242 0.000 1.345 106 S CA -0.379 57.942 58.200 0.201 0.000 1.031 106 S CB 0.580 63.912 63.200 0.219 0.000 0.892 106 S HN 0.450 nan 8.310 nan 0.000 0.529 107 R N 1.103 121.695 120.500 0.154 0.000 2.720 107 R HA 0.652 4.992 4.340 -0.000 0.000 0.272 107 R C -0.296 176.082 176.300 0.129 0.000 0.991 107 R CA -0.536 55.620 56.100 0.093 0.000 1.010 107 R CB 0.787 31.081 30.300 -0.009 0.000 1.141 107 R HN 0.895 nan 8.270 nan 0.000 0.494 108 c N -1.789 116.862 118.600 0.086 0.000 3.236 108 c HA 0.973 5.543 4.570 -0.000 0.000 0.312 108 c C -0.646 173.386 174.090 -0.095 0.000 1.374 108 c CA -1.220 55.089 56.329 -0.033 0.000 1.455 108 c CB 1.525 44.002 42.510 -0.054 0.000 1.834 108 c HN 0.823 nan 8.230 nan 0.000 0.460 109 A N 0.650 123.319 122.820 -0.253 0.000 2.427 109 A HA 0.739 5.059 4.320 -0.000 0.000 0.298 109 A C -1.155 176.177 177.584 -0.419 0.000 1.036 109 A CA -0.366 51.408 52.037 -0.438 0.000 0.701 109 A CB 1.178 19.915 19.000 -0.438 0.000 1.250 109 A HN 1.344 nan 8.150 nan 0.000 0.412 110 V N 1.749 121.315 119.914 -0.580 0.000 2.383 110 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 110 V C -0.165 175.758 176.094 -0.284 0.000 1.036 110 V CA -0.320 61.714 62.300 -0.444 0.000 0.889 110 V CB 0.507 31.920 31.823 -0.682 0.000 0.985 110 V HN 0.985 nan 8.190 nan 0.000 0.459 111 c N 3.789 122.311 118.600 -0.131 0.000 2.561 111 c HA 0.567 5.137 4.570 -0.000 0.000 0.319 111 c C 0.184 174.276 174.090 0.005 0.000 1.198 111 c CA -1.071 55.224 56.329 -0.057 0.000 1.665 111 c CB 1.191 43.688 42.510 -0.021 0.000 2.258 111 c HN 0.913 nan 8.230 nan 0.000 0.493 112 E N 1.217 121.431 120.200 0.023 0.000 2.227 112 E HA 0.584 4.934 4.350 -0.000 0.000 0.282 112 E C -0.486 176.154 176.600 0.067 0.000 1.015 112 E CA -0.121 56.314 56.400 0.058 0.000 0.823 112 E CB 0.941 30.677 29.700 0.060 0.000 1.081 112 E HN 0.877 nan 8.360 nan 0.000 0.396 113 A N 5.252 128.132 122.820 0.100 0.000 2.350 113 A HA 0.472 4.792 4.320 -0.000 0.000 0.324 113 A C -1.984 175.667 177.584 0.110 0.000 1.118 113 A CA -1.420 50.658 52.037 0.068 0.000 0.783 113 A CB 1.215 20.225 19.000 0.018 0.000 1.236 113 A HN 0.649 nan 8.150 nan 0.000 0.457 114 P HA 0.012 nan 4.420 nan 0.000 0.219 114 P C 0.613 177.947 177.300 0.058 0.000 1.150 114 P CA 1.805 64.966 63.100 0.102 0.000 0.814 114 P CB 0.356 32.079 31.700 0.039 0.000 0.787 115 A N -0.389 122.273 122.820 -0.264 0.000 2.443 115 A HA 0.722 5.042 4.320 -0.000 0.000 0.278 115 A C 0.167 176.873 177.584 -1.462 0.000 1.252 115 A CA -0.967 50.602 52.037 -0.780 0.000 0.816 115 A CB 0.583 19.232 19.000 -0.586 0.000 1.369 115 A HN 0.074 nan 8.150 nan 0.000 0.446 116 M N 0.116 118.614 119.600 -1.836 0.000 2.250 116 M HA 0.659 5.139 4.480 -0.000 0.000 0.344 116 M C -1.018 175.012 176.300 -0.450 0.000 1.150 116 M CA -0.256 54.230 55.300 -1.357 0.000 1.147 116 M CB 0.714 32.829 32.600 -0.807 0.000 1.498 116 M HN 0.199 nan 8.290 nan 0.000 0.461 117 V N 4.566 124.386 119.914 -0.156 0.000 2.547 117 V HA 0.724 4.844 4.120 -0.000 0.000 0.299 117 V C 0.094 176.228 176.094 0.066 0.000 1.040 117 V CA -0.746 61.552 62.300 -0.003 0.000 0.913 117 V CB 1.447 33.232 31.823 -0.063 0.000 0.992 117 V HN 1.110 nan 8.190 nan 0.000 0.449 118 M N 2.939 122.561 119.600 0.037 0.000 2.716 118 M HA 0.998 5.478 4.480 -0.000 0.000 0.278 118 M C -1.292 174.904 176.300 -0.172 0.000 1.281 118 M CA -0.772 54.486 55.300 -0.069 0.000 0.814 118 M CB 2.396 34.893 32.600 -0.172 0.000 1.719 118 M HN 0.652 nan 8.290 nan 0.000 0.457 119 A N 1.176 123.894 122.820 -0.170 0.000 2.401 119 A HA 0.870 5.190 4.320 -0.000 0.000 0.310 119 A C -0.900 176.506 177.584 -0.297 0.000 1.075 119 A CA -0.593 51.302 52.037 -0.236 0.000 0.746 119 A CB 1.738 20.658 19.000 -0.132 0.000 1.277 119 A HN 1.436 nan 8.150 nan 0.000 0.425 120 V N -0.331 119.334 119.914 -0.415 0.000 2.876 120 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 120 V C -0.871 174.906 176.094 -0.529 0.000 1.085 120 V CA -0.746 61.340 62.300 -0.358 0.000 0.945 120 V CB 1.767 33.435 31.823 -0.259 0.000 1.017 120 V HN 0.899 nan 8.190 nan 0.000 0.428 121 H N 2.493 121.544 119.070 -0.031 0.000 2.538 121 H HA 0.460 5.016 4.556 -0.000 0.000 0.353 121 H C 0.605 175.928 175.328 -0.008 0.000 1.109 121 H CA 0.117 56.167 56.048 0.004 0.000 1.192 121 H CB 2.437 32.219 29.762 0.034 0.000 1.555 121 H HN 0.894 nan 8.280 nan 0.000 0.518 122 S N 1.490 117.243 115.700 0.088 0.000 2.470 122 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 122 S C 0.672 175.306 174.600 0.058 0.000 1.024 122 S CA 0.144 58.369 58.200 0.043 0.000 0.931 122 S CB 0.178 63.384 63.200 0.010 0.000 0.791 122 S HN 0.741 nan 8.310 nan 0.000 0.513 123 Q N 0.992 120.847 119.800 0.092 0.000 2.481 123 Q HA -0.165 4.175 4.340 -0.000 0.000 0.258 123 Q C 0.089 176.118 176.000 0.048 0.000 0.961 123 Q CA 1.079 56.927 55.803 0.075 0.000 1.121 123 Q CB -2.629 26.140 28.738 0.052 0.000 1.503 123 Q HN 0.919 nan 8.270 nan 0.000 0.544 124 T N -3.718 110.859 114.554 0.038 0.000 2.778 124 T HA 0.666 5.016 4.350 -0.000 0.000 0.293 124 T C 0.911 175.611 174.700 0.001 0.000 1.144 124 T CA -0.449 61.658 62.100 0.012 0.000 1.010 124 T CB 1.047 69.915 68.868 0.000 0.000 1.325 124 T HN 0.279 nan 8.240 nan 0.000 0.515 125 I N -1.756 118.800 120.570 -0.023 0.000 2.928 125 I HA 0.128 4.298 4.170 -0.000 0.000 0.266 125 I C 0.442 176.535 176.117 -0.040 0.000 1.234 125 I CA -0.051 61.226 61.300 -0.038 0.000 1.483 125 I CB -0.400 37.564 38.000 -0.061 0.000 1.097 125 I HN 0.370 nan 8.210 nan 0.000 0.455 126 Q N 2.274 122.055 119.800 -0.031 0.000 2.373 126 Q HA 0.382 4.722 4.340 -0.000 0.000 0.255 126 Q C -0.212 175.764 176.000 -0.039 0.000 0.980 126 Q CA -0.104 55.679 55.803 -0.032 0.000 0.882 126 Q CB 2.072 30.795 28.738 -0.024 0.000 1.249 126 Q HN 0.395 nan 8.270 nan 0.000 0.438 127 I N 5.283 125.826 120.570 -0.045 0.000 2.379 127 I HA 0.090 4.260 4.170 -0.000 0.000 0.290 127 I C -1.748 174.339 176.117 -0.049 0.000 1.063 127 I CA -1.744 59.524 61.300 -0.055 0.000 1.351 127 I CB 0.975 38.943 38.000 -0.052 0.000 1.410 127 I HN 0.253 nan 8.210 nan 0.000 0.505 128 P HA 0.013 nan 4.420 nan 0.000 0.268 128 P C -0.969 176.286 177.300 -0.075 0.000 1.205 128 P CA -0.335 62.727 63.100 -0.064 0.000 0.771 128 P CB 0.727 32.380 31.700 -0.079 0.000 0.858 129 Q N 1.409 121.169 119.800 -0.067 0.000 2.259 129 Q HA 0.204 4.544 4.340 -0.000 0.000 0.246 129 Q C -0.007 175.938 176.000 -0.091 0.000 0.920 129 Q CA -0.278 55.487 55.803 -0.063 0.000 0.895 129 Q CB 0.752 29.464 28.738 -0.043 0.000 1.220 129 Q HN 0.495 nan 8.270 nan 0.000 0.439 130 c N 3.907 122.461 118.600 -0.077 0.000 2.662 130 c HA 0.202 4.772 4.570 -0.000 0.000 0.420 130 c C -1.623 172.411 174.090 -0.094 0.000 1.314 130 c CA -0.772 55.498 56.329 -0.097 0.000 1.963 130 c CB -0.545 41.958 42.510 -0.012 0.000 2.686 130 c HN 0.618 nan 8.230 nan 0.000 0.609 131 P HA 0.068 nan 4.420 nan 0.000 0.268 131 P C -0.183 177.158 177.300 0.068 0.000 1.208 131 P CA 0.296 63.285 63.100 -0.185 0.000 0.777 131 P CB 0.198 31.567 31.700 -0.552 0.000 0.875 132 T N 2.095 116.699 114.554 0.083 0.000 2.866 132 T HA 0.291 4.641 4.350 -0.000 0.000 0.293 132 T C 1.384 176.220 174.700 0.227 0.000 1.005 132 T CA 1.430 63.601 62.100 0.119 0.000 1.162 132 T CB -0.525 68.387 68.868 0.073 0.000 0.968 132 T HN 0.839 nan 8.240 nan 0.000 0.530 133 G N 2.283 111.182 108.800 0.165 0.000 2.175 133 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 133 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 133 G C -0.265 174.657 174.900 0.037 0.000 0.982 133 G CA -0.599 44.557 45.100 0.093 0.000 0.641 133 G HN 0.640 nan 8.290 nan 0.000 0.527 134 W N 1.572 122.836 121.300 -0.061 0.000 2.606 134 W HA 0.711 5.371 4.660 -0.000 0.000 0.332 134 W C 0.658 177.130 176.519 -0.077 0.000 1.052 134 W CA -0.270 57.026 57.345 -0.082 0.000 1.223 134 W CB 1.654 31.055 29.460 -0.097 0.000 1.383 134 W HN 0.513 nan 8.180 nan 0.000 0.524 135 S N 0.758 116.517 115.700 0.099 0.000 2.608 135 S HA 0.613 5.083 4.470 -0.000 0.000 0.291 135 S C -0.158 174.461 174.600 0.032 0.000 1.146 135 S CA -0.822 57.403 58.200 0.042 0.000 1.043 135 S CB 1.676 64.873 63.200 -0.006 0.000 1.037 135 S HN 0.386 nan 8.310 nan 0.000 0.520 136 S N 1.365 117.071 115.700 0.010 0.000 2.545 136 S HA 0.389 4.859 4.470 -0.000 0.000 0.275 136 S C 0.584 175.172 174.600 -0.019 0.000 1.299 136 S CA -0.812 57.377 58.200 -0.019 0.000 1.048 136 S CB -0.231 62.967 63.200 -0.003 0.000 0.938 136 S HN 0.723 nan 8.310 nan 0.000 0.496 137 L N 3.151 124.322 121.223 -0.087 0.000 2.500 137 L HA 0.423 4.763 4.340 -0.000 0.000 0.219 137 L C -0.079 176.910 176.870 0.199 0.000 1.057 137 L CA -0.108 54.718 54.840 -0.023 0.000 0.854 137 L CB 0.213 42.136 42.059 -0.228 0.000 1.078 137 L HN 0.888 nan 8.230 nan 0.000 0.480 138 W N 0.262 121.577 121.300 0.025 0.000 3.073 138 W HA 0.474 5.134 4.660 -0.000 0.000 0.347 138 W C -1.977 174.551 176.519 0.014 0.000 1.059 138 W CA -1.875 55.486 57.345 0.027 0.000 1.075 138 W CB -0.281 29.206 29.460 0.044 0.000 1.467 138 W HN -0.062 nan 8.180 nan 0.000 0.555 139 I N 0.585 121.398 120.570 0.405 0.000 2.957 139 I HA 1.108 5.278 4.170 -0.000 0.000 0.310 139 I C 0.196 176.495 176.117 0.305 0.000 1.063 139 I CA -0.683 60.755 61.300 0.229 0.000 1.033 139 I CB 1.920 39.964 38.000 0.072 0.000 1.230 139 I HN 1.172 nan 8.210 nan 0.000 0.447 140 G N 1.782 110.668 108.800 0.143 0.000 2.529 140 G HA2 0.441 4.401 3.960 -0.000 0.000 0.238 140 G HA3 0.441 4.401 3.960 -0.000 0.000 0.238 140 G C -2.278 172.553 174.900 -0.116 0.000 1.207 140 G CA -0.630 44.551 45.100 0.135 0.000 0.928 140 G HN 0.580 nan 8.290 nan 0.000 0.495 141 Y N 0.528 121.057 120.300 0.382 0.000 2.429 141 Y HA 0.584 5.134 4.550 -0.000 0.000 0.342 141 Y C 0.570 176.875 175.900 0.675 0.000 1.004 141 Y CA -0.729 57.651 58.100 0.465 0.000 1.075 141 Y CB 2.453 41.176 38.460 0.438 0.000 1.214 141 Y HN 0.290 nan 8.280 nan 0.000 0.455 142 S N 3.786 119.946 115.700 0.767 0.000 2.519 142 S HA 0.057 4.527 4.470 -0.000 0.000 0.320 142 S C -0.777 174.268 174.600 0.742 0.000 1.179 142 S CA -0.092 58.527 58.200 0.699 0.000 1.173 142 S CB -0.923 62.576 63.200 0.500 0.000 1.224 142 S HN 0.400 nan 8.310 nan 0.000 0.542 143 F N 4.328 124.457 119.950 0.297 0.000 2.391 143 F HA 0.438 4.965 4.527 -0.000 0.000 0.359 143 F C 0.606 176.327 175.800 -0.132 0.000 1.122 143 F CA -0.806 57.052 58.000 -0.238 0.000 1.120 143 F CB 0.980 39.774 39.000 -0.344 0.000 1.142 143 F HN 0.281 nan 8.300 nan 0.000 0.483 144 V N 7.137 126.807 119.914 -0.407 0.000 3.013 144 V HA 0.308 4.428 4.120 -0.000 0.000 0.238 144 V C 0.235 175.990 176.094 -0.564 0.000 1.161 144 V CA 1.168 63.234 62.300 -0.389 0.000 1.170 144 V CB 0.371 32.072 31.823 -0.203 0.000 0.917 144 V HN 0.765 nan 8.190 nan 0.000 0.478 145 M N 0.156 119.400 119.600 -0.594 0.000 3.008 145 M HA 0.493 4.973 4.480 -0.000 0.000 0.271 145 M C -1.746 174.365 176.300 -0.316 0.000 1.265 145 M CA -0.545 54.381 55.300 -0.623 0.000 0.817 145 M CB 1.768 33.998 32.600 -0.617 0.000 1.638 145 M HN 0.399 nan 8.290 nan 0.000 0.479 146 H N -1.104 117.819 119.070 -0.246 0.000 3.003 146 H HA 0.785 5.341 4.556 -0.000 0.000 0.327 146 H C -1.809 173.478 175.328 -0.068 0.000 1.353 146 H CA -0.258 55.841 56.048 0.085 0.000 1.142 146 H CB 1.643 31.366 29.762 -0.066 0.000 1.864 146 H HN 1.012 nan 8.280 nan 0.000 0.529 147 T N -1.727 113.010 114.554 0.306 0.000 2.868 147 T HA 0.614 4.964 4.350 -0.000 0.000 0.306 147 T C -0.378 174.469 174.700 0.245 0.000 1.224 147 T CA -0.285 61.880 62.100 0.108 0.000 1.012 147 T CB 2.621 71.550 68.868 0.101 0.000 1.221 147 T HN 0.721 nan 8.240 nan 0.000 0.499 148 S N -0.176 115.593 115.700 0.115 0.000 4.143 148 S HA 0.753 5.223 4.470 -0.000 0.000 0.215 148 S C -0.159 174.467 174.600 0.044 0.000 1.163 148 S CA 0.047 58.353 58.200 0.176 0.000 1.458 148 S CB -0.103 63.312 63.200 0.357 0.000 1.636 148 S HN 1.512 nan 8.310 nan 0.000 0.716 149 A N 0.484 123.327 122.820 0.039 0.000 2.567 149 A HA 0.444 4.764 4.320 -0.000 0.000 0.240 149 A C 1.424 178.962 177.584 -0.076 0.000 1.053 149 A CA 0.950 52.953 52.037 -0.057 0.000 0.755 149 A CB -1.498 17.391 19.000 -0.185 0.000 0.978 149 A HN 2.088 nan 8.150 nan 0.000 0.507 150 G N 1.216 109.991 108.800 -0.042 0.000 2.175 150 G HA2 0.070 4.030 3.960 -0.000 0.000 0.265 150 G HA3 0.070 4.030 3.960 -0.000 0.000 0.265 150 G C 1.129 176.001 174.900 -0.047 0.000 0.979 150 G CA 1.257 46.336 45.100 -0.035 0.000 0.663 150 G HN 2.739 nan 8.290 nan 0.000 0.533 151 A N -2.148 120.638 122.820 -0.057 0.000 2.887 151 A HA -0.149 4.171 4.320 -0.000 0.000 0.257 151 A C 0.692 178.223 177.584 -0.087 0.000 1.372 151 A CA 2.290 54.289 52.037 -0.063 0.000 0.879 151 A CB -1.351 17.622 19.000 -0.046 0.000 1.082 151 A HN 0.989 nan 8.150 nan 0.000 0.703 152 E N -0.665 119.479 120.200 -0.094 0.000 2.314 152 E HA 0.658 5.008 4.350 -0.000 0.000 0.262 152 E C 0.780 177.244 176.600 -0.226 0.000 1.093 152 E CA 0.850 57.172 56.400 -0.129 0.000 0.908 152 E CB 1.435 31.091 29.700 -0.074 0.000 1.091 152 E HN 1.317 nan 8.360 nan 0.000 0.425 153 G N -0.289 108.269 108.800 -0.404 0.000 2.335 153 G HA2 0.425 4.385 3.960 -0.000 0.000 0.291 153 G HA3 0.425 4.385 3.960 -0.000 0.000 0.291 153 G C -1.060 173.284 174.900 -0.927 0.000 1.261 153 G CA 0.142 44.732 45.100 -0.850 0.000 0.871 153 G HN 0.692 nan 8.290 nan 0.000 0.491 154 S N -2.358 112.584 115.700 -1.263 0.000 2.724 154 S HA 0.951 5.421 4.470 -0.000 0.000 0.278 154 S C -0.082 173.870 174.600 -1.079 0.000 1.190 154 S CA 0.363 58.021 58.200 -0.903 0.000 0.860 154 S CB 1.355 64.179 63.200 -0.627 0.000 1.206 154 S HN 2.467 nan 8.310 nan 0.000 0.507 155 G N -0.555 107.870 108.800 -0.626 0.000 2.682 155 G HA2 0.620 4.580 3.960 -0.000 0.000 0.303 155 G HA3 0.620 4.580 3.960 -0.000 0.000 0.303 155 G C -2.177 172.529 174.900 -0.323 0.000 1.341 155 G CA -0.690 44.086 45.100 -0.541 0.000 0.784 155 G HN 0.620 nan 8.290 nan 0.000 0.497 156 Q N -0.575 119.045 119.800 -0.300 0.000 2.301 156 Q HA 0.688 5.028 4.340 -0.000 0.000 0.267 156 Q C -0.227 175.704 176.000 -0.115 0.000 1.035 156 Q CA -0.904 54.805 55.803 -0.156 0.000 0.856 156 Q CB 2.075 30.752 28.738 -0.102 0.000 1.337 156 Q HN 0.853 nan 8.270 nan 0.000 0.450 157 A N 2.072 124.864 122.820 -0.046 0.000 2.362 157 A HA 0.289 4.609 4.320 -0.000 0.000 0.276 157 A C 0.910 178.503 177.584 0.016 0.000 1.153 157 A CA -0.331 51.690 52.037 -0.027 0.000 0.813 157 A CB -0.024 18.975 19.000 -0.001 0.000 1.081 157 A HN 0.821 nan 8.150 nan 0.000 0.507 158 L N 1.838 123.061 121.223 -0.002 0.000 2.549 158 L HA -0.149 4.191 4.340 -0.000 0.000 0.230 158 L C 2.188 179.178 176.870 0.200 0.000 1.162 158 L CA 1.256 56.130 54.840 0.058 0.000 0.834 158 L CB -0.205 41.814 42.059 -0.068 0.000 0.947 158 L HN 0.846 nan 8.230 nan 0.000 0.452 159 A N -1.631 121.246 122.820 0.095 0.000 2.390 159 A HA 0.131 4.451 4.320 -0.000 0.000 0.232 159 A C 0.999 178.608 177.584 0.041 0.000 1.233 159 A CA -0.051 52.016 52.037 0.049 0.000 0.907 159 A CB 0.180 19.184 19.000 0.007 0.000 0.967 159 A HN 0.213 nan 8.150 nan 0.000 0.512 160 S N 0.028 115.776 115.700 0.080 0.000 2.585 160 S HA 0.432 4.902 4.470 -0.000 0.000 0.277 160 S C -1.853 172.817 174.600 0.116 0.000 1.241 160 S CA -1.346 56.905 58.200 0.086 0.000 1.041 160 S CB 1.129 64.385 63.200 0.092 0.000 0.987 160 S HN 0.053 nan 8.310 nan 0.000 0.512 161 P HA 0.024 nan 4.420 nan 0.000 0.221 161 P C 1.363 178.873 177.300 0.351 0.000 1.145 161 P CA 0.970 64.161 63.100 0.152 0.000 0.795 161 P CB -0.150 31.620 31.700 0.118 0.000 0.775 162 G N -0.090 108.891 108.800 0.301 0.000 2.498 162 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 162 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 162 G C 1.367 176.467 174.900 0.332 0.000 1.119 162 G CA 0.908 46.205 45.100 0.329 0.000 0.766 162 G HN 0.415 nan 8.290 nan 0.000 0.552 163 S N -1.901 113.980 115.700 0.300 0.000 2.631 163 S HA 0.166 4.636 4.470 -0.000 0.000 0.217 163 S C 0.594 175.492 174.600 0.497 0.000 0.958 163 S CA -0.202 58.196 58.200 0.330 0.000 0.920 163 S CB -0.237 63.128 63.200 0.275 0.000 0.776 163 S HN 0.167 nan 8.310 nan 0.000 0.517 164 c N 2.523 121.412 118.600 0.481 0.000 2.816 164 c HA 0.545 5.115 4.570 -0.000 0.000 0.255 164 c C -0.215 174.225 174.090 0.584 0.000 1.141 164 c CA -1.108 55.531 56.329 0.516 0.000 1.554 164 c CB -1.361 41.373 42.510 0.372 0.000 1.778 164 c HN 0.631 nan 8.230 nan 0.000 0.429 165 L N 4.526 126.070 121.223 0.535 0.000 2.331 165 L HA 0.269 4.609 4.340 -0.000 0.000 0.278 165 L C 1.376 178.494 176.870 0.413 0.000 1.106 165 L CA 0.223 55.303 54.840 0.401 0.000 0.824 165 L CB 1.073 43.316 42.059 0.308 0.000 1.142 165 L HN 0.655 nan 8.230 nan 0.000 0.443 166 E N 1.289 121.613 120.200 0.208 0.000 2.208 166 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 166 E C -0.092 176.674 176.600 0.276 0.000 0.988 166 E CA 0.852 57.360 56.400 0.179 0.000 0.828 166 E CB 0.299 29.948 29.700 -0.086 0.000 0.763 166 E HN 0.422 nan 8.360 nan 0.000 0.478 167 E N 0.294 120.620 120.200 0.209 0.000 2.145 167 E HA 0.180 4.530 4.350 -0.000 0.000 0.262 167 E C -1.451 175.199 176.600 0.084 0.000 0.883 167 E CA -0.578 55.908 56.400 0.144 0.000 0.748 167 E CB 0.533 30.269 29.700 0.061 0.000 1.140 167 E HN -0.043 nan 8.360 nan 0.000 0.417 168 F N 4.515 124.311 119.950 -0.257 0.000 2.484 168 F HA 0.367 4.894 4.527 -0.000 0.000 0.360 168 F C -0.273 175.342 175.800 -0.308 0.000 1.101 168 F CA 0.112 57.802 58.000 -0.516 0.000 1.251 168 F CB 0.408 38.673 39.000 -1.224 0.000 1.132 168 F HN 0.247 nan 8.300 nan 0.000 0.570 169 R N 3.828 123.690 120.500 -1.062 0.000 2.604 169 R HA 0.166 4.506 4.340 -0.000 0.000 0.281 169 R C 0.554 176.373 176.300 -0.803 0.000 1.020 169 R CA 0.039 55.754 56.100 -0.642 0.000 0.899 169 R CB 1.510 31.671 30.300 -0.232 0.000 1.205 169 R HN 0.774 nan 8.270 nan 0.000 0.450 170 S N 0.671 116.082 115.700 -0.481 0.000 2.406 170 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 170 S C 0.963 175.534 174.600 -0.048 0.000 1.020 170 S CA 0.819 58.887 58.200 -0.220 0.000 0.965 170 S CB 0.234 63.391 63.200 -0.071 0.000 0.798 170 S HN 0.625 nan 8.310 nan 0.000 0.488 171 A N 2.497 125.267 122.820 -0.084 0.000 2.938 171 A HA 0.589 4.909 4.320 -0.000 0.000 0.344 171 A C -1.620 175.983 177.584 0.030 0.000 1.142 171 A CA -1.434 50.583 52.037 -0.032 0.000 0.841 171 A CB 0.763 19.717 19.000 -0.077 0.000 1.083 171 A HN 0.361 nan 8.150 nan 0.000 0.479 172 P HA 0.044 nan 4.420 nan 0.000 0.237 172 P C -0.141 177.298 177.300 0.232 0.000 1.178 172 P CA 0.738 63.881 63.100 0.071 0.000 0.766 172 P CB -0.332 31.302 31.700 -0.109 0.000 0.876 173 F N -1.509 118.551 119.950 0.183 0.000 2.626 173 F HA 0.697 5.224 4.527 -0.000 0.000 0.311 173 F C -1.099 174.772 175.800 0.119 0.000 1.088 173 F CA -2.141 55.962 58.000 0.171 0.000 0.949 173 F CB 0.915 40.002 39.000 0.145 0.000 1.322 173 F HN -0.317 nan 8.300 nan 0.000 0.461 174 I N 1.274 121.941 120.570 0.162 0.000 2.693 174 I HA 0.425 4.595 4.170 -0.000 0.000 0.303 174 I C -1.113 175.103 176.117 0.164 0.000 1.025 174 I CA -0.703 60.474 61.300 -0.204 0.000 1.086 174 I CB 2.022 39.775 38.000 -0.411 0.000 1.268 174 I HN 0.947 nan 8.210 nan 0.000 0.440 175 E N 6.094 126.320 120.200 0.043 0.000 2.156 175 E HA 0.433 4.783 4.350 -0.000 0.000 0.279 175 E C -1.715 174.692 176.600 -0.322 0.000 0.965 175 E CA -0.591 55.749 56.400 -0.101 0.000 0.789 175 E CB 1.287 31.099 29.700 0.187 0.000 1.098 175 E HN 0.659 nan 8.360 nan 0.000 0.397 176 c N 3.107 121.418 118.600 -0.480 0.000 2.667 176 c HA 0.614 5.184 4.570 -0.000 0.000 0.323 176 c C -0.791 172.876 174.090 -0.705 0.000 1.214 176 c CA -0.689 55.338 56.329 -0.504 0.000 1.721 176 c CB 0.875 43.328 42.510 -0.096 0.000 2.275 176 c HN 0.879 nan 8.230 nan 0.000 0.491 177 H N -0.979 118.009 119.070 -0.137 0.000 2.797 177 H HA 0.466 5.022 4.556 -0.000 0.000 0.372 177 H C 1.043 176.226 175.328 -0.242 0.000 1.168 177 H CA -0.100 55.799 56.048 -0.248 0.000 1.163 177 H CB 0.991 30.582 29.762 -0.286 0.000 1.778 177 H HN 0.759 nan 8.280 nan 0.000 0.551 178 G N 0.433 109.128 108.800 -0.174 0.000 2.462 178 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 178 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 178 G C 1.377 176.141 174.900 -0.226 0.000 1.121 178 G CA 0.769 45.702 45.100 -0.279 0.000 0.758 178 G HN 0.717 nan 8.290 nan 0.000 0.559 179 R N -0.120 120.295 120.500 -0.142 0.000 2.280 179 R HA 0.236 4.576 4.340 -0.000 0.000 0.207 179 R C 1.638 177.892 176.300 -0.077 0.000 1.043 179 R CA 1.040 57.074 56.100 -0.111 0.000 1.006 179 R CB -0.280 29.963 30.300 -0.095 0.000 0.885 179 R HN 0.491 nan 8.270 nan 0.000 0.467 180 G N 0.661 109.420 108.800 -0.068 0.000 2.184 180 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.206 180 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.206 180 G C 0.201 175.092 174.900 -0.015 0.000 0.995 180 G CA 0.140 45.211 45.100 -0.048 0.000 0.651 180 G HN 0.586 nan 8.290 nan 0.000 0.511 181 T N -1.657 112.916 114.554 0.030 0.000 2.928 181 T HA 0.704 5.054 4.350 -0.000 0.000 0.284 181 T C 0.052 174.746 174.700 -0.010 0.000 1.008 181 T CA -0.191 61.947 62.100 0.063 0.000 1.057 181 T CB 2.671 71.645 68.868 0.176 0.000 1.018 181 T HN 0.760 nan 8.240 nan 0.000 0.493 182 c N 2.048 120.608 118.600 -0.067 0.000 2.994 182 c HA 0.943 5.513 4.570 -0.000 0.000 0.305 182 c C -0.295 173.695 174.090 -0.167 0.000 1.251 182 c CA -0.631 55.597 56.329 -0.168 0.000 1.478 182 c CB 1.718 44.112 42.510 -0.194 0.000 1.922 182 c HN 1.152 nan 8.230 nan 0.000 0.472 183 N N -0.642 117.959 118.700 -0.165 0.000 3.533 183 N HA 0.348 5.088 4.740 -0.000 0.000 0.229 183 N C -2.154 173.176 175.510 -0.300 0.000 1.418 183 N CA -0.573 52.319 53.050 -0.265 0.000 0.880 183 N CB 0.597 38.919 38.487 -0.276 0.000 1.415 183 N HN 0.607 nan 8.380 nan 0.000 0.491 184 Y N 0.699 120.824 120.300 -0.291 0.000 2.334 184 Y HA 0.506 5.056 4.550 -0.000 0.000 0.328 184 Y C -0.416 175.258 175.900 -0.377 0.000 1.130 184 Y CA 0.092 58.089 58.100 -0.171 0.000 1.163 184 Y CB 0.967 39.354 38.460 -0.121 0.000 1.207 184 Y HN 0.338 nan 8.280 nan 0.000 0.471 185 Y N -0.449 119.974 120.300 0.204 0.000 2.536 185 Y HA 0.477 5.027 4.550 -0.000 0.000 0.347 185 Y C 0.873 176.859 175.900 0.144 0.000 1.000 185 Y CA -0.944 57.253 58.100 0.162 0.000 1.051 185 Y CB 1.906 40.468 38.460 0.170 0.000 1.259 185 Y HN 0.688 nan 8.280 nan 0.000 0.468 186 A N 1.448 124.420 122.820 0.254 0.000 1.986 186 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 186 A C 1.516 179.228 177.584 0.213 0.000 1.171 186 A CA 2.187 54.342 52.037 0.197 0.000 0.640 186 A CB -0.662 18.432 19.000 0.158 0.000 0.811 186 A HN 0.806 nan 8.150 nan 0.000 0.451 187 N N 0.053 118.843 118.700 0.150 0.000 2.313 187 N HA 0.313 5.053 4.740 -0.000 0.000 0.207 187 N C 0.107 175.555 175.510 -0.104 0.000 1.141 187 N CA 0.545 53.535 53.050 -0.100 0.000 0.830 187 N CB -0.425 37.977 38.487 -0.141 0.000 1.008 187 N HN 0.313 nan 8.380 nan 0.000 0.481 188 A N 0.983 123.919 122.820 0.193 0.000 2.376 188 A HA 0.330 4.650 4.320 -0.000 0.000 0.298 188 A C -0.832 177.027 177.584 0.460 0.000 1.271 188 A CA -0.473 51.738 52.037 0.290 0.000 0.926 188 A CB -0.343 18.739 19.000 0.137 0.000 1.141 188 A HN 0.401 nan 8.150 nan 0.000 0.539 189 Y N 1.825 122.315 120.300 0.317 0.000 2.409 189 Y HA 0.460 5.010 4.550 -0.000 0.000 0.339 189 Y C 0.721 176.829 175.900 0.346 0.000 1.033 189 Y CA -0.882 57.333 58.100 0.192 0.000 1.094 189 Y CB 2.286 40.788 38.460 0.071 0.000 1.210 189 Y HN 0.757 nan 8.280 nan 0.000 0.456 190 S N 2.501 118.407 115.700 0.343 0.000 2.473 190 S HA 0.634 5.104 4.470 -0.000 0.000 0.307 190 S C -1.259 173.408 174.600 0.111 0.000 1.094 190 S CA -0.727 57.742 58.200 0.447 0.000 1.070 190 S CB 0.855 64.386 63.200 0.553 0.000 1.019 190 S HN 0.394 nan 8.310 nan 0.000 0.480 191 F N 1.774 121.741 119.950 0.028 0.000 2.436 191 F HA 0.685 5.212 4.527 -0.000 0.000 0.340 191 F C -0.502 175.206 175.800 -0.153 0.000 1.113 191 F CA -0.652 57.355 58.000 0.012 0.000 1.022 191 F CB 1.161 40.131 39.000 -0.049 0.000 1.128 191 F HN 0.635 nan 8.300 nan 0.000 0.466 192 W N 3.394 124.896 121.300 0.337 0.000 2.864 192 W HA 0.627 5.287 4.660 -0.000 0.000 0.343 192 W C -1.202 175.444 176.519 0.213 0.000 1.109 192 W CA -1.005 56.534 57.345 0.324 0.000 1.192 192 W CB 0.842 30.537 29.460 0.392 0.000 1.426 192 W HN 0.109 nan 8.180 nan 0.000 0.529 193 L N 2.726 124.185 121.223 0.394 0.000 2.416 193 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 193 L C 0.530 177.550 176.870 0.250 0.000 1.161 193 L CA 0.125 55.097 54.840 0.220 0.000 0.845 193 L CB -0.044 42.081 42.059 0.110 0.000 1.119 193 L HN 0.569 nan 8.230 nan 0.000 0.464 194 A N 2.307 125.230 122.820 0.172 0.000 2.242 194 A HA 0.680 5.000 4.320 -0.000 0.000 0.304 194 A C -0.114 177.532 177.584 0.103 0.000 1.100 194 A CA -0.086 52.038 52.037 0.145 0.000 0.860 194 A CB 0.337 19.406 19.000 0.114 0.000 1.168 194 A HN 0.748 nan 8.150 nan 0.000 0.503 195 T N -0.143 114.460 114.554 0.082 0.000 2.780 195 T HA 0.588 4.938 4.350 -0.000 0.000 0.294 195 T C -0.277 174.443 174.700 0.034 0.000 0.949 195 T CA -0.313 61.817 62.100 0.050 0.000 1.074 195 T CB 0.152 69.035 68.868 0.025 0.000 0.910 195 T HN 0.323 nan 8.240 nan 0.000 0.501 196 I N 2.487 123.071 120.570 0.023 0.000 2.436 196 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 196 I C 0.163 176.284 176.117 0.005 0.000 1.010 196 I CA -0.966 60.339 61.300 0.008 0.000 1.098 196 I CB 1.776 39.772 38.000 -0.007 0.000 1.266 196 I HN 0.677 nan 8.210 nan 0.000 0.434 197 E N 5.299 125.502 120.200 0.005 0.000 2.289 197 E HA 0.244 4.594 4.350 -0.000 0.000 0.278 197 E C 1.040 177.649 176.600 0.014 0.000 1.032 197 E CA -0.243 56.162 56.400 0.009 0.000 0.854 197 E CB 1.411 31.117 29.700 0.010 0.000 1.046 197 E HN 0.391 nan 8.360 nan 0.000 0.409 198 R N 1.066 121.579 120.500 0.021 0.000 2.139 198 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 198 R C 2.024 178.358 176.300 0.057 0.000 1.145 198 R CA 1.732 57.855 56.100 0.037 0.000 0.976 198 R CB -0.079 30.243 30.300 0.037 0.000 0.866 198 R HN 0.486 nan 8.270 nan 0.000 0.449 199 S N 0.117 115.844 115.700 0.044 0.000 2.453 199 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 199 S C 1.172 175.808 174.600 0.060 0.000 1.005 199 S CA 0.797 59.028 58.200 0.052 0.000 0.949 199 S CB 0.133 63.354 63.200 0.034 0.000 0.774 199 S HN 0.368 nan 8.310 nan 0.000 0.510 200 E N 0.186 120.412 120.200 0.042 0.000 2.548 200 E HA 0.328 4.677 4.350 -0.000 0.000 0.206 200 E C 1.185 177.785 176.600 0.001 0.000 1.005 200 E CA -0.259 56.160 56.400 0.032 0.000 0.951 200 E CB 0.017 29.727 29.700 0.017 0.000 1.035 200 E HN 0.519 nan 8.360 nan 0.000 0.470 201 M N -0.166 119.431 119.600 -0.004 0.000 2.108 201 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 201 M C 0.557 176.635 176.300 -0.370 0.000 1.066 201 M CA 1.652 56.853 55.300 -0.165 0.000 1.107 201 M CB -0.060 32.465 32.600 -0.126 0.000 1.356 201 M HN 0.111 nan 8.290 nan 0.000 0.406 202 F N 0.797 120.751 119.950 0.007 0.000 2.975 202 F HA 0.347 4.874 4.527 -0.000 0.000 0.311 202 F C 0.100 175.904 175.800 0.007 0.000 1.239 202 F CA -0.210 57.794 58.000 0.006 0.000 1.282 202 F CB 0.053 39.056 39.000 0.004 0.000 1.071 202 F HN -0.154 nan 8.300 nan 0.000 0.516 203 K N 0.446 120.887 120.400 0.069 0.000 2.435 203 K HA 0.283 4.603 4.320 -0.000 0.000 0.251 203 K C -0.459 176.153 176.600 0.020 0.000 0.954 203 K CA -1.254 55.067 56.287 0.056 0.000 0.820 203 K CB 2.748 35.278 32.500 0.050 0.000 1.292 203 K HN -0.040 nan 8.250 nan 0.000 0.436 204 K N 2.946 123.361 120.400 0.024 0.000 2.453 204 K HA 0.055 4.375 4.320 -0.000 0.000 0.280 204 K C -2.210 174.395 176.600 0.008 0.000 1.045 204 K CA -0.869 55.427 56.287 0.014 0.000 1.059 204 K CB 0.132 32.643 32.500 0.018 0.000 0.901 204 K HN 0.186 nan 8.250 nan 0.000 0.475 205 P HA -0.022 nan 4.420 nan 0.000 0.265 205 P C -1.067 176.240 177.300 0.010 0.000 1.187 205 P CA 0.080 63.183 63.100 0.004 0.000 0.766 205 P CB 0.639 32.341 31.700 0.003 0.000 0.820 206 T N 4.563 119.125 114.554 0.013 0.000 2.728 206 T HA 0.330 4.680 4.350 -0.000 0.000 0.296 206 T C -1.909 172.799 174.700 0.015 0.000 0.940 206 T CA -0.968 61.141 62.100 0.014 0.000 1.013 206 T CB -0.074 68.804 68.868 0.017 0.000 0.912 206 T HN 0.303 nan 8.240 nan 0.000 0.484 207 P HA 0.374 nan 4.420 nan 0.000 0.268 207 P C -0.727 176.575 177.300 0.003 0.000 1.208 207 P CA -0.310 62.795 63.100 0.007 0.000 0.777 207 P CB 0.537 32.240 31.700 0.006 0.000 0.875 208 S N -0.006 115.689 115.700 -0.007 0.000 2.563 208 S HA 0.457 4.927 4.470 -0.000 0.000 0.279 208 S C -1.302 173.269 174.600 -0.048 0.000 1.155 208 S CA -0.585 57.601 58.200 -0.023 0.000 0.928 208 S CB 0.795 63.986 63.200 -0.014 0.000 1.107 208 S HN 0.320 nan 8.310 nan 0.000 0.462 209 T N 5.838 120.355 114.554 -0.060 0.000 2.791 209 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 209 T C -0.922 173.712 174.700 -0.111 0.000 0.999 209 T CA -0.593 61.462 62.100 -0.074 0.000 0.952 209 T CB 0.566 69.403 68.868 -0.051 0.000 0.938 209 T HN 0.422 nan 8.240 nan 0.000 0.444 210 L N 3.343 124.476 121.223 -0.150 0.000 2.331 210 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 210 L C 0.397 177.182 176.870 -0.142 0.000 1.022 210 L CA -0.678 54.038 54.840 -0.207 0.000 0.812 210 L CB 1.289 43.132 42.059 -0.361 0.000 1.257 210 L HN 0.549 nan 8.230 nan 0.000 0.435 211 K N 0.659 120.983 120.400 -0.125 0.000 2.352 211 K HA 0.746 5.066 4.320 -0.000 0.000 0.240 211 K C -0.504 176.049 176.600 -0.078 0.000 1.017 211 K CA -1.039 55.198 56.287 -0.083 0.000 0.851 211 K CB 1.791 34.254 32.500 -0.061 0.000 1.261 211 K HN 0.650 nan 8.250 nan 0.000 0.451 212 A N 0.590 123.377 122.820 -0.056 0.000 2.608 212 A HA 0.219 4.539 4.320 -0.000 0.000 0.246 212 A C 1.229 178.783 177.584 -0.049 0.000 0.998 212 A CA 1.643 53.652 52.037 -0.047 0.000 0.796 212 A CB -1.270 17.707 19.000 -0.038 0.000 0.895 212 A HN 0.976 nan 8.150 nan 0.000 0.508 213 G N 1.459 110.228 108.800 -0.052 0.000 2.399 213 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.216 213 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.216 213 G C 0.483 175.356 174.900 -0.045 0.000 1.096 213 G CA 0.581 45.654 45.100 -0.046 0.000 0.650 213 G HN 1.616 nan 8.290 nan 0.000 0.512 214 E N 1.670 121.838 120.200 -0.053 0.000 2.411 214 E HA 0.577 4.927 4.350 -0.000 0.000 0.228 214 E C 1.378 177.898 176.600 -0.133 0.000 1.169 214 E CA -0.415 55.980 56.400 -0.008 0.000 1.421 214 E CB 0.005 29.693 29.700 -0.020 0.000 1.333 214 E HN 0.562 nan 8.360 nan 0.000 0.434 215 L N 0.460 121.590 121.223 -0.155 0.000 2.546 215 L HA 0.137 4.477 4.340 -0.000 0.000 0.185 215 L C 2.434 179.050 176.870 -0.423 0.000 1.247 215 L CA 0.105 54.765 54.840 -0.300 0.000 0.848 215 L CB -0.559 41.319 42.059 -0.301 0.000 1.133 215 L HN 0.180 nan 8.230 nan 0.000 0.504 216 R N 0.145 120.142 120.500 -0.839 0.000 2.425 216 R HA -0.064 4.276 4.340 -0.000 0.000 0.206 216 R C 0.529 176.666 176.300 -0.271 0.000 1.117 216 R CA 1.115 56.638 56.100 -0.962 0.000 1.098 216 R CB -0.911 28.672 30.300 -1.195 0.000 0.843 216 R HN 0.252 nan 8.270 nan 0.000 0.480 217 T N -0.265 114.224 114.554 -0.108 0.000 3.054 217 T HA 0.148 4.498 4.350 -0.000 0.000 0.255 217 T C 0.388 174.886 174.700 -0.337 0.000 1.035 217 T CA -0.062 61.947 62.100 -0.151 0.000 0.941 217 T CB 0.129 68.883 68.868 -0.189 0.000 1.026 217 T HN 0.517 nan 8.240 nan 0.000 0.533 218 H N -0.436 118.554 119.070 -0.134 0.000 3.233 218 H HA 0.344 4.900 4.556 -0.000 0.000 0.263 218 H C -0.095 175.205 175.328 -0.046 0.000 1.168 218 H CA -0.097 55.904 56.048 -0.079 0.000 1.159 218 H CB 1.059 30.769 29.762 -0.086 0.000 1.593 218 H HN 0.138 nan 8.280 nan 0.000 0.580 219 V N 1.861 121.797 119.914 0.036 0.000 2.472 219 V HA 0.080 4.200 4.120 -0.000 0.000 0.290 219 V C 0.799 176.995 176.094 0.171 0.000 1.037 219 V CA -0.488 61.876 62.300 0.107 0.000 0.908 219 V CB 1.876 33.701 31.823 0.003 0.000 0.985 219 V HN 0.252 nan 8.190 nan 0.000 0.454 220 S N 4.962 120.789 115.700 0.212 0.000 2.558 220 S HA 0.164 4.634 4.470 -0.000 0.000 0.287 220 S C 0.171 174.883 174.600 0.187 0.000 1.321 220 S CA -0.222 58.089 58.200 0.185 0.000 1.048 220 S CB 0.129 63.457 63.200 0.213 0.000 0.844 220 S HN 0.606 nan 8.310 nan 0.000 0.512 221 R N 1.512 122.060 120.500 0.080 0.000 2.643 221 R HA 0.658 4.998 4.340 -0.000 0.000 0.272 221 R C -0.089 176.230 176.300 0.031 0.000 0.995 221 R CA -0.599 55.482 56.100 -0.032 0.000 1.032 221 R CB 0.497 30.726 30.300 -0.119 0.000 1.126 221 R HN 0.883 nan 8.270 nan 0.000 0.505 222 c N -0.932 117.654 118.600 -0.022 0.000 3.291 222 c HA 0.756 5.326 4.570 -0.000 0.000 0.316 222 c C -0.935 173.093 174.090 -0.103 0.000 1.391 222 c CA -0.915 55.353 56.329 -0.102 0.000 1.394 222 c CB 1.887 44.315 42.510 -0.137 0.000 1.744 222 c HN 0.816 nan 8.230 nan 0.000 0.461 223 Q N 0.658 120.347 119.800 -0.185 0.000 2.284 223 Q HA 0.655 4.995 4.340 -0.000 0.000 0.269 223 Q C -1.887 173.942 176.000 -0.286 0.000 1.026 223 Q CA -0.383 55.316 55.803 -0.174 0.000 0.831 223 Q CB 2.254 30.910 28.738 -0.136 0.000 1.322 223 Q HN 0.801 nan 8.270 nan 0.000 0.419 224 V N 3.574 123.224 119.914 -0.439 0.000 2.465 224 V HA 0.491 4.611 4.120 -0.000 0.000 0.279 224 V C -0.327 175.532 176.094 -0.392 0.000 1.045 224 V CA -0.279 61.670 62.300 -0.584 0.000 0.938 224 V CB 0.909 31.952 31.823 -1.300 0.000 0.986 224 V HN 0.905 nan 8.190 nan 0.000 0.467 225 c N 5.453 123.917 118.600 -0.227 0.000 2.779 225 c HA 0.761 5.331 4.570 -0.000 0.000 0.314 225 c C -0.101 174.088 174.090 0.164 0.000 1.231 225 c CA -0.922 55.396 56.329 -0.018 0.000 1.652 225 c CB 1.605 44.142 42.510 0.044 0.000 2.198 225 c HN 0.920 nan 8.230 nan 0.000 0.483 226 M N 2.017 121.715 119.600 0.165 0.000 2.395 226 M HA 0.445 4.925 4.480 -0.000 0.000 0.307 226 M C 0.060 176.191 176.300 -0.281 0.000 1.091 226 M CA -0.335 54.951 55.300 -0.024 0.000 0.919 226 M CB 1.335 33.860 32.600 -0.125 0.000 1.662 226 M HN 0.823 nan 8.290 nan 0.000 0.440 227 R N 0.000 119.950 120.500 -0.917 0.000 2.786 227 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 227 R CA 0.000 55.301 56.100 -1.332 0.000 0.921 227 R CB 0.000 29.432 30.300 -1.447 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535