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 3o1b_1_A DATA FIRST_RESID 9 DATA SEQUENCE PPARKGSMAD VPANLMEQIH GLETLFTVSS EKMRSIVKHF ISELDKGLSK DATA SEQUENCE KGGNIPMIPG WVVEYPTGKE TGDFLALDLG GTNLRVVLVK LGGNHDFDTT DATA SEQUENCE QNKYRLPDHL RTGTSEQLWS FIAKCLKEFV DEWYPDGVSE PLPLGFTFSY DATA SEQUENCE PASQKKINSG VLQRWTKGFD IEGVEGHDVV PMLQEQIEKL NIPINVVALI DATA SEQUENCE NDTTGTLVAS LYTDPQTKMG IIIGTGVNGA YYDVVSGIEK LEGLLPEDIG DATA SEQUENCE PDSPMAINCE YGSFDNEHLV LPRTKYDVII DEESPRPGQQ AFEKMTSGYY DATA SEQUENCE LGEIMRLVLL DLYDSGFIFK DQDISKLKEA YVMDTSYPSK IEDDPFENLE DATA SEQUENCE DTDDLFKTNL NIETTVVERK LIRKLAELVG TRAARLTVCG VSAICDKRGY DATA SEQUENCE KTAHIAADGS VFNRYPGYKE KAAQALKDIY NWDVEKMEDH PIQLVAAEDG DATA SEQUENCE SGVGAAIIAC LTQKRLAAGK SVGIKGE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.247 177.300 -0.088 0.000 1.155 9 P CA 0.000 63.051 63.100 -0.081 0.000 0.800 9 P CB 0.000 31.653 31.700 -0.079 0.000 0.726 10 P HA 0.584 nan 4.420 nan 0.000 0.272 10 P C -0.342 176.905 177.300 -0.087 0.000 1.240 10 P CA -0.425 62.632 63.100 -0.073 0.000 0.791 10 P CB 0.631 32.295 31.700 -0.060 0.000 0.978 11 A N 1.152 123.933 122.820 -0.065 0.000 2.340 11 A HA 0.430 4.749 4.320 -0.001 0.000 0.268 11 A C 0.485 178.035 177.584 -0.057 0.000 1.100 11 A CA -0.694 51.306 52.037 -0.062 0.000 0.803 11 A CB 0.176 19.152 19.000 -0.041 0.000 1.043 11 A HN 0.672 nan 8.150 nan 0.000 0.488 12 R N 1.853 122.319 120.500 -0.057 0.000 2.539 12 R HA 0.263 4.602 4.340 -0.001 0.000 0.275 12 R C 0.059 176.347 176.300 -0.020 0.000 1.077 12 R CA -0.640 55.436 56.100 -0.040 0.000 1.097 12 R CB 0.636 30.915 30.300 -0.034 0.000 1.018 12 R HN 0.583 nan 8.270 nan 0.000 0.483 13 K N 1.556 121.950 120.400 -0.010 0.000 2.057 13 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 13 K C 0.922 177.520 176.600 -0.003 0.000 1.049 13 K CA 1.439 57.724 56.287 -0.004 0.000 0.931 13 K CB -0.660 31.841 32.500 0.002 0.000 0.714 13 K HN 1.064 nan 8.250 nan 0.000 0.440 14 G N 2.328 111.127 108.800 -0.002 0.000 2.333 14 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.296 14 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.296 14 G C 0.008 174.905 174.900 -0.005 0.000 1.059 14 G CA 0.599 45.697 45.100 -0.004 0.000 1.050 14 G HN 0.306 nan 8.290 nan 0.000 0.508 15 S N -0.456 115.243 115.700 -0.001 0.000 2.564 15 S HA 0.576 5.046 4.470 -0.001 0.000 0.278 15 S C 1.509 176.104 174.600 -0.009 0.000 1.333 15 S CA -0.163 58.035 58.200 -0.003 0.000 1.048 15 S CB 0.272 63.473 63.200 0.002 0.000 0.900 15 S HN 0.336 nan 8.310 nan 0.000 0.505 16 M N 3.895 123.488 119.600 -0.012 0.000 2.412 16 M HA 0.199 4.678 4.480 -0.001 0.000 0.315 16 M C 1.492 177.783 176.300 -0.015 0.000 1.092 16 M CA -0.094 55.193 55.300 -0.022 0.000 0.974 16 M CB -0.288 32.290 32.600 -0.037 0.000 1.437 16 M HN 0.757 nan 8.290 nan 0.000 0.524 17 A N 1.325 124.141 122.820 -0.006 0.000 2.216 17 A HA -0.116 4.203 4.320 -0.001 0.000 0.214 17 A C 1.295 178.878 177.584 -0.001 0.000 1.160 17 A CA 1.570 53.607 52.037 -0.001 0.000 0.725 17 A CB -0.498 18.503 19.000 0.003 0.000 0.784 17 A HN 0.573 nan 8.150 nan 0.000 0.472 18 D N -1.165 119.232 120.400 -0.004 0.000 2.433 18 D HA 0.144 4.783 4.640 -0.001 0.000 0.211 18 D C -0.069 176.227 176.300 -0.007 0.000 1.114 18 D CA -0.131 53.867 54.000 -0.003 0.000 0.837 18 D CB -0.519 40.279 40.800 -0.002 0.000 0.984 18 D HN 0.073 nan 8.370 nan 0.000 0.505 19 V N 2.268 122.173 119.914 -0.014 0.000 2.455 19 V HA 0.261 4.380 4.120 -0.001 0.000 0.273 19 V C -1.981 174.105 176.094 -0.013 0.000 1.045 19 V CA -1.323 60.964 62.300 -0.022 0.000 0.976 19 V CB 0.776 32.573 31.823 -0.043 0.000 0.993 19 V HN -0.021 nan 8.190 nan 0.000 0.475 20 P HA 0.109 nan 4.420 nan 0.000 0.266 20 P C 0.796 178.102 177.300 0.010 0.000 1.195 20 P CA 0.056 63.162 63.100 0.010 0.000 0.768 20 P CB 0.747 32.461 31.700 0.022 0.000 0.838 21 A N 4.008 126.841 122.820 0.021 0.000 1.986 21 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 21 A C 1.903 179.505 177.584 0.030 0.000 1.171 21 A CA 2.042 54.095 52.037 0.027 0.000 0.640 21 A CB -1.200 17.821 19.000 0.035 0.000 0.811 21 A HN 0.761 nan 8.150 nan 0.000 0.451 22 N N 0.338 119.070 118.700 0.053 0.000 2.166 22 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 22 N C 1.725 177.220 175.510 -0.025 0.000 1.019 22 N CA 1.725 54.831 53.050 0.093 0.000 0.856 22 N CB -0.542 38.077 38.487 0.219 0.000 0.993 22 N HN 0.526 nan 8.380 nan 0.000 0.426 23 L N -0.241 120.956 121.223 -0.042 0.000 2.095 23 L HA 0.025 4.364 4.340 -0.001 0.000 0.204 23 L C 2.727 179.507 176.870 -0.151 0.000 1.080 23 L CA 0.630 55.386 54.840 -0.140 0.000 0.759 23 L CB -0.368 41.639 42.059 -0.088 0.000 0.914 23 L HN 0.072 nan 8.230 nan 0.000 0.439 24 M N 0.326 119.866 119.600 -0.099 0.000 2.143 24 M HA -0.300 4.180 4.480 -0.001 0.000 0.258 24 M C 2.029 178.261 176.300 -0.114 0.000 1.071 24 M CA 1.879 57.106 55.300 -0.121 0.000 1.088 24 M CB -0.295 32.280 32.600 -0.041 0.000 1.360 24 M HN 0.153 nan 8.290 nan 0.000 0.404 25 E N -1.334 118.848 120.200 -0.030 0.000 2.076 25 E HA -0.176 4.173 4.350 -0.001 0.000 0.190 25 E C 1.990 178.560 176.600 -0.050 0.000 0.979 25 E CA 0.841 57.262 56.400 0.036 0.000 0.807 25 E CB 0.069 29.780 29.700 0.019 0.000 0.761 25 E HN 0.505 nan 8.360 nan 0.000 0.454 26 Q N 0.179 119.861 119.800 -0.196 0.000 2.167 26 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 26 Q C 2.236 178.144 176.000 -0.153 0.000 0.970 26 Q CA 0.888 56.534 55.803 -0.263 0.000 0.855 26 Q CB -0.031 28.387 28.738 -0.534 0.000 0.911 26 Q HN 0.456 nan 8.270 nan 0.000 0.438 27 I N -0.342 120.128 120.570 -0.167 0.000 2.202 27 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 27 I C 2.009 178.069 176.117 -0.096 0.000 1.091 27 I CA 1.199 62.406 61.300 -0.155 0.000 1.368 27 I CB -0.359 37.504 38.000 -0.229 0.000 1.058 27 I HN 0.278 nan 8.210 nan 0.000 0.410 28 H N 0.142 119.194 119.070 -0.030 0.000 2.387 28 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 28 H C 2.353 177.681 175.328 -0.001 0.000 1.099 28 H CA 1.167 57.208 56.048 -0.011 0.000 1.315 28 H CB -0.273 29.479 29.762 -0.017 0.000 1.380 28 H HN 0.379 nan 8.280 nan 0.000 0.513 29 G N 0.201 109.064 108.800 0.105 0.000 2.432 29 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 29 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 29 G C 1.536 176.483 174.900 0.078 0.000 1.135 29 G CA 0.604 45.742 45.100 0.062 0.000 0.767 29 G HN 0.263 nan 8.290 nan 0.000 0.550 30 L N -0.216 121.068 121.223 0.101 0.000 2.179 30 L HA 0.068 4.407 4.340 -0.001 0.000 0.208 30 L C 2.771 179.798 176.870 0.262 0.000 1.096 30 L CA 0.725 55.691 54.840 0.210 0.000 0.779 30 L CB -0.276 41.897 42.059 0.190 0.000 0.922 30 L HN 0.243 nan 8.230 nan 0.000 0.443 31 E N -0.314 119.984 120.200 0.164 0.000 2.150 31 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 31 E C 2.038 178.712 176.600 0.124 0.000 0.985 31 E CA 1.625 58.117 56.400 0.153 0.000 0.814 31 E CB -0.033 29.742 29.700 0.124 0.000 0.752 31 E HN 0.464 nan 8.360 nan 0.000 0.466 32 T N 1.237 115.845 114.554 0.090 0.000 2.788 32 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 32 T C 1.755 176.455 174.700 0.000 0.000 1.044 32 T CA 0.766 62.890 62.100 0.040 0.000 1.139 32 T CB -0.070 68.813 68.868 0.024 0.000 0.867 32 T HN -0.001 nan 8.240 nan 0.000 0.454 33 L N -0.554 120.650 121.223 -0.031 0.000 2.179 33 L HA 0.246 4.585 4.340 -0.001 0.000 0.208 33 L C 1.374 178.041 176.870 -0.338 0.000 1.096 33 L CA 1.425 56.132 54.840 -0.223 0.000 0.779 33 L CB -0.401 41.448 42.059 -0.351 0.000 0.922 33 L HN 0.222 nan 8.230 nan 0.000 0.443 34 F N -2.029 117.948 119.950 0.044 0.000 2.678 34 F HA 0.202 4.728 4.527 -0.001 0.000 0.305 34 F C 0.980 176.800 175.800 0.033 0.000 1.090 34 F CA -0.301 57.723 58.000 0.041 0.000 1.272 34 F CB -0.254 38.767 39.000 0.035 0.000 1.060 34 F HN -0.263 nan 8.300 nan 0.000 0.576 35 T N 1.961 116.609 114.554 0.157 0.000 2.832 35 T HA 0.423 4.772 4.350 -0.001 0.000 0.296 35 T C -0.081 174.660 174.700 0.068 0.000 0.968 35 T CA -0.185 61.977 62.100 0.103 0.000 1.107 35 T CB 1.500 70.414 68.868 0.077 0.000 0.916 35 T HN -0.276 nan 8.240 nan 0.000 0.517 36 V N 3.896 123.848 119.914 0.064 0.000 2.334 36 V HA 0.293 4.412 4.120 -0.001 0.000 0.281 36 V C 0.480 176.589 176.094 0.026 0.000 1.016 36 V CA -1.006 61.322 62.300 0.046 0.000 0.832 36 V CB 1.055 32.914 31.823 0.059 0.000 0.999 36 V HN 1.006 nan 8.190 nan 0.000 0.439 37 S N 3.107 118.815 115.700 0.013 0.000 2.573 37 S HA 0.071 4.540 4.470 -0.001 0.000 0.277 37 S C 1.528 176.119 174.600 -0.015 0.000 1.346 37 S CA -0.279 57.920 58.200 -0.001 0.000 1.034 37 S CB 0.977 64.172 63.200 -0.007 0.000 0.879 37 S HN 0.770 nan 8.310 nan 0.000 0.528 38 S N 1.543 117.226 115.700 -0.029 0.000 2.374 38 S HA -0.215 4.254 4.470 -0.001 0.000 0.227 38 S C 2.083 176.644 174.600 -0.066 0.000 1.037 38 S CA 1.807 59.974 58.200 -0.056 0.000 1.024 38 S CB -0.407 62.755 63.200 -0.064 0.000 0.861 38 S HN 0.921 nan 8.310 nan 0.000 0.456 39 E N 1.130 121.301 120.200 -0.050 0.000 2.158 39 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 39 E C 1.867 178.446 176.600 -0.035 0.000 0.982 39 E CA 1.088 57.459 56.400 -0.048 0.000 0.823 39 E CB -0.187 29.490 29.700 -0.038 0.000 0.766 39 E HN 0.226 nan 8.360 nan 0.000 0.468 40 K N 1.120 121.507 120.400 -0.021 0.000 2.097 40 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 40 K C 2.000 178.602 176.600 0.004 0.000 1.050 40 K CA 1.669 57.953 56.287 -0.006 0.000 0.938 40 K CB -0.183 32.318 32.500 0.001 0.000 0.718 40 K HN 0.214 nan 8.250 nan 0.000 0.442 41 M N -0.121 119.474 119.600 -0.007 0.000 2.117 41 M HA -0.110 4.369 4.480 -0.001 0.000 0.262 41 M C 2.158 178.438 176.300 -0.033 0.000 1.065 41 M CA 1.613 56.910 55.300 -0.007 0.000 1.114 41 M CB -0.183 32.398 32.600 -0.031 0.000 1.361 41 M HN 0.075 nan 8.290 nan 0.000 0.408 42 R N -0.046 120.412 120.500 -0.069 0.000 2.115 42 R HA -0.103 4.237 4.340 -0.001 0.000 0.230 42 R C 2.474 178.749 176.300 -0.041 0.000 1.111 42 R CA 1.767 57.810 56.100 -0.094 0.000 0.976 42 R CB -0.401 29.828 30.300 -0.119 0.000 0.870 42 R HN 0.478 nan 8.270 nan 0.000 0.445 43 S N 0.528 116.222 115.700 -0.010 0.000 2.406 43 S HA -0.048 4.421 4.470 -0.001 0.000 0.228 43 S C 1.983 176.628 174.600 0.076 0.000 1.020 43 S CA 0.678 58.891 58.200 0.022 0.000 0.965 43 S CB -0.262 62.944 63.200 0.011 0.000 0.798 43 S HN 0.212 nan 8.310 nan 0.000 0.488 44 I N 1.420 122.044 120.570 0.090 0.000 2.286 44 I HA -0.062 4.107 4.170 -0.001 0.000 0.245 44 I C 2.390 178.633 176.117 0.209 0.000 1.104 44 I CA 0.689 62.102 61.300 0.189 0.000 1.397 44 I CB -0.509 37.617 38.000 0.210 0.000 1.072 44 I HN 0.178 nan 8.210 nan 0.000 0.417 45 V N 1.064 121.027 119.914 0.081 0.000 2.407 45 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 45 V C 2.554 178.662 176.094 0.023 0.000 1.055 45 V CA 1.842 64.140 62.300 -0.004 0.000 1.049 45 V CB -0.641 31.113 31.823 -0.116 0.000 0.662 45 V HN 0.334 nan 8.190 nan 0.000 0.455 46 K N -0.608 119.816 120.400 0.041 0.000 2.026 46 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 46 K C 2.353 179.010 176.600 0.094 0.000 1.048 46 K CA 1.530 57.842 56.287 0.043 0.000 0.929 46 K CB -0.384 32.138 32.500 0.038 0.000 0.713 46 K HN 0.549 nan 8.250 nan 0.000 0.439 47 H N -1.129 117.988 119.070 0.078 0.000 2.428 47 H HA -0.081 4.474 4.556 -0.001 0.000 0.296 47 H C 1.867 177.292 175.328 0.161 0.000 1.062 47 H CA 1.443 57.562 56.048 0.118 0.000 1.350 47 H CB -0.014 29.834 29.762 0.143 0.000 1.403 47 H HN 0.247 nan 8.280 nan 0.000 0.533 48 F N 0.856 120.803 119.950 -0.005 0.000 2.102 48 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 48 F C 2.531 178.140 175.800 -0.318 0.000 1.105 48 F CA 1.135 58.864 58.000 -0.453 0.000 1.239 48 F CB -0.102 38.466 39.000 -0.721 0.000 0.991 48 F HN 0.053 nan 8.300 nan 0.000 0.474 49 I N -1.009 119.589 120.570 0.047 0.000 2.208 49 I HA -0.364 3.806 4.170 -0.001 0.000 0.245 49 I C 2.650 178.746 176.117 -0.036 0.000 1.097 49 I CA 1.472 62.757 61.300 -0.025 0.000 1.363 49 I CB -0.777 37.189 38.000 -0.056 0.000 1.051 49 I HN 0.119 nan 8.210 nan 0.000 0.413 50 S N 0.286 115.943 115.700 -0.072 0.000 2.370 50 S HA -0.215 4.254 4.470 -0.001 0.000 0.226 50 S C 1.996 176.525 174.600 -0.118 0.000 1.033 50 S CA 1.502 59.630 58.200 -0.120 0.000 1.011 50 S CB -0.202 62.870 63.200 -0.214 0.000 0.852 50 S HN 0.374 nan 8.310 nan 0.000 0.457 51 E N 0.533 120.658 120.200 -0.124 0.000 2.208 51 E HA -0.002 4.347 4.350 -0.001 0.000 0.193 51 E C 2.087 178.694 176.600 0.012 0.000 0.988 51 E CA 0.504 56.876 56.400 -0.047 0.000 0.828 51 E CB -0.187 29.549 29.700 0.060 0.000 0.763 51 E HN 0.528 nan 8.360 nan 0.000 0.478 52 L N 0.883 122.124 121.223 0.031 0.000 2.044 52 L HA -0.172 4.167 4.340 -0.001 0.000 0.205 52 L C 2.106 179.004 176.870 0.046 0.000 1.075 52 L CA 0.970 55.851 54.840 0.067 0.000 0.747 52 L CB -0.297 41.794 42.059 0.053 0.000 0.903 52 L HN -0.031 nan 8.230 nan 0.000 0.435 53 D N 0.236 120.644 120.400 0.013 0.000 2.104 53 D HA -0.219 4.420 4.640 -0.001 0.000 0.194 53 D C 2.106 178.409 176.300 0.006 0.000 0.994 53 D CA 1.196 55.200 54.000 0.008 0.000 0.830 53 D CB -0.040 40.754 40.800 -0.011 0.000 0.959 53 D HN 0.156 nan 8.370 nan 0.000 0.452 54 K N 0.280 120.676 120.400 -0.005 0.000 2.103 54 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 54 K C 2.011 178.615 176.600 0.007 0.000 1.048 54 K CA 1.435 57.718 56.287 -0.006 0.000 0.930 54 K CB -0.283 32.205 32.500 -0.020 0.000 0.716 54 K HN 0.132 nan 8.250 nan 0.000 0.444 55 G N 0.646 109.459 108.800 0.022 0.000 2.471 55 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.219 55 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.219 55 G C 1.214 176.125 174.900 0.019 0.000 1.125 55 G CA 0.380 45.498 45.100 0.030 0.000 0.775 55 G HN 0.240 nan 8.290 nan 0.000 0.548 56 L N 1.431 122.665 121.223 0.018 0.000 2.607 56 L HA 0.220 4.559 4.340 -0.001 0.000 0.228 56 L C 1.416 178.285 176.870 -0.001 0.000 1.123 56 L CA -0.153 54.690 54.840 0.004 0.000 0.890 56 L CB 0.130 42.197 42.059 0.014 0.000 1.103 56 L HN 0.213 nan 8.230 nan 0.000 0.468 57 S N -1.275 114.426 115.700 0.002 0.000 2.652 57 S HA 0.236 4.705 4.470 -0.001 0.000 0.270 57 S C 1.149 175.749 174.600 0.001 0.000 1.243 57 S CA -0.770 57.430 58.200 0.000 0.000 0.999 57 S CB 1.391 64.590 63.200 -0.001 0.000 0.973 57 S HN -0.007 nan 8.310 nan 0.000 0.544 58 K N 1.042 121.443 120.400 0.002 0.000 2.057 58 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 58 K C 1.996 178.598 176.600 0.004 0.000 1.049 58 K CA 1.195 57.484 56.287 0.004 0.000 0.931 58 K CB -0.363 32.140 32.500 0.004 0.000 0.714 58 K HN 0.578 nan 8.250 nan 0.000 0.440 59 K N 0.061 120.462 120.400 0.002 0.000 2.032 59 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 59 K C 1.198 177.799 176.600 0.002 0.000 1.048 59 K CA 1.208 57.495 56.287 0.001 0.000 0.927 59 K CB -0.466 32.033 32.500 -0.002 0.000 0.712 59 K HN 0.368 nan 8.250 nan 0.000 0.441 60 G N -0.536 108.265 108.800 0.002 0.000 2.587 60 G HA2 0.152 4.111 3.960 -0.001 0.000 0.686 60 G HA3 0.152 4.111 3.960 -0.001 0.000 0.686 60 G C -0.226 174.676 174.900 0.003 0.000 1.236 60 G CA -0.497 44.605 45.100 0.004 0.000 0.820 60 G HN 0.530 nan 8.290 nan 0.000 0.645 61 G N -0.834 107.971 108.800 0.008 0.000 3.222 61 G HA2 0.606 4.565 3.960 -0.001 0.000 0.263 61 G HA3 0.606 4.565 3.960 -0.001 0.000 0.263 61 G C 0.564 175.471 174.900 0.012 0.000 1.312 61 G CA 0.564 45.669 45.100 0.008 0.000 0.934 61 G HN 0.753 nan 8.290 nan 0.000 0.577 62 N N -1.124 117.585 118.700 0.015 0.000 2.415 62 N HA 0.147 4.886 4.740 -0.001 0.000 0.174 62 N C 0.661 176.201 175.510 0.050 0.000 1.048 62 N CA 0.098 53.157 53.050 0.016 0.000 0.895 62 N CB 0.089 38.568 38.487 -0.013 0.000 1.036 62 N HN 0.357 nan 8.380 nan 0.000 0.449 63 I N 2.366 122.980 120.570 0.074 0.000 2.322 63 I HA 0.144 4.313 4.170 -0.001 0.000 0.292 63 I C -1.421 174.743 176.117 0.079 0.000 1.060 63 I CA -1.601 59.766 61.300 0.111 0.000 1.309 63 I CB 1.583 39.676 38.000 0.154 0.000 1.415 63 I HN -0.106 nan 8.210 nan 0.000 0.492 64 P HA -0.136 nan 4.420 nan 0.000 0.216 64 P C 0.513 177.827 177.300 0.024 0.000 1.150 64 P CA 1.008 64.130 63.100 0.036 0.000 0.837 64 P CB 0.050 31.766 31.700 0.027 0.000 0.786 65 M N -2.240 117.381 119.600 0.035 0.000 2.516 65 M HA -0.181 4.298 4.480 -0.001 0.000 0.183 65 M C -0.546 175.726 176.300 -0.046 0.000 0.928 65 M CA 0.709 56.021 55.300 0.020 0.000 0.573 65 M CB -2.620 30.009 32.600 0.048 0.000 1.126 65 M HN 0.037 nan 8.290 nan 0.000 0.859 66 I N 2.397 122.930 120.570 -0.062 0.000 2.452 66 I HA 0.159 4.328 4.170 -0.001 0.000 0.287 66 I C -1.563 174.436 176.117 -0.197 0.000 1.079 66 I CA -1.669 59.574 61.300 -0.096 0.000 1.387 66 I CB 0.685 38.653 38.000 -0.054 0.000 1.404 66 I HN 0.116 nan 8.210 nan 0.000 0.522 67 P HA 0.028 nan 4.420 nan 0.000 0.267 67 P C 0.786 177.750 177.300 -0.559 0.000 1.209 67 P CA 0.119 62.871 63.100 -0.580 0.000 0.763 67 P CB 0.801 31.913 31.700 -0.980 0.000 0.816 68 G N 1.802 110.346 108.800 -0.427 0.000 2.880 68 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.209 68 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.209 68 G C -0.153 174.721 174.900 -0.044 0.000 1.157 68 G CA -0.314 44.666 45.100 -0.201 0.000 0.779 68 G HN 0.609 nan 8.290 nan 0.000 0.539 69 W N -1.184 120.062 121.300 -0.090 0.000 4.141 69 W HA -0.202 4.458 4.660 -0.000 0.000 0.336 69 W C -0.231 176.251 176.519 -0.063 0.000 1.258 69 W CA -0.318 56.986 57.345 -0.068 0.000 0.747 69 W CB -2.225 27.202 29.460 -0.055 0.000 2.338 69 W HN 0.033 nan 8.180 nan 0.000 1.410 70 V N 1.488 121.428 119.914 0.043 0.000 2.364 70 V HA 0.305 4.425 4.120 -0.001 0.000 0.272 70 V C 0.879 177.009 176.094 0.060 0.000 1.036 70 V CA 0.019 62.346 62.300 0.044 0.000 0.880 70 V CB 1.187 33.008 31.823 -0.004 0.000 0.991 70 V HN 0.064 nan 8.190 nan 0.000 0.460 71 V N 1.040 120.992 119.914 0.064 0.000 3.319 71 V HA 0.513 4.632 4.120 -0.001 0.000 0.317 71 V C 0.295 176.344 176.094 -0.075 0.000 1.411 71 V CA 0.092 62.402 62.300 0.017 0.000 1.112 71 V CB -0.503 31.344 31.823 0.040 0.000 1.031 71 V HN 0.822 nan 8.190 nan 0.000 0.448 72 E N -0.423 119.729 120.200 -0.079 0.000 2.393 72 E HA 0.593 4.942 4.350 -0.001 0.000 0.273 72 E C -1.774 174.649 176.600 -0.294 0.000 0.918 72 E CA -0.930 55.344 56.400 -0.209 0.000 0.773 72 E CB 2.179 31.841 29.700 -0.064 0.000 1.275 72 E HN 0.313 nan 8.360 nan 0.000 0.451 73 Y N 1.104 121.306 120.300 -0.163 0.000 2.299 73 Y HA 0.245 4.795 4.550 -0.001 0.000 0.326 73 Y C -1.847 174.041 175.900 -0.020 0.000 1.164 73 Y CA -2.522 55.460 58.100 -0.197 0.000 1.234 73 Y CB 0.098 38.400 38.460 -0.263 0.000 1.219 73 Y HN 0.216 nan 8.280 nan 0.000 0.497 74 P HA 0.003 nan 4.420 nan 0.000 0.267 74 P C 0.629 178.041 177.300 0.187 0.000 1.209 74 P CA 0.065 63.298 63.100 0.222 0.000 0.763 74 P CB 0.989 32.880 31.700 0.318 0.000 0.816 75 T N -0.425 114.211 114.554 0.137 0.000 2.985 75 T HA 0.119 4.468 4.350 -0.001 0.000 0.266 75 T C 1.439 176.119 174.700 -0.033 0.000 1.076 75 T CA 0.998 63.136 62.100 0.064 0.000 1.135 75 T CB -0.749 68.144 68.868 0.042 0.000 0.890 75 T HN 0.611 nan 8.240 nan 0.000 0.480 76 G N 0.958 109.700 108.800 -0.096 0.000 2.175 76 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.244 76 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.244 76 G C 0.644 175.254 174.900 -0.485 0.000 0.982 76 G CA 0.299 45.001 45.100 -0.663 0.000 0.641 76 G HN 0.537 nan 8.290 nan 0.000 0.527 77 K N 0.524 120.844 120.400 -0.132 0.000 2.399 77 K HA 0.375 4.694 4.320 -0.001 0.000 0.204 77 K C 0.529 177.178 176.600 0.082 0.000 1.023 77 K CA -0.010 56.251 56.287 -0.044 0.000 1.127 77 K CB 0.411 32.886 32.500 -0.042 0.000 0.856 77 K HN 0.488 nan 8.250 nan 0.000 0.514 78 E N 0.649 120.963 120.200 0.190 0.000 2.360 78 E HA 0.089 4.438 4.350 -0.001 0.000 0.269 78 E C -0.014 176.714 176.600 0.214 0.000 1.022 78 E CA 0.133 56.645 56.400 0.186 0.000 0.887 78 E CB 0.840 30.630 29.700 0.149 0.000 0.990 78 E HN 0.195 nan 8.360 nan 0.000 0.426 79 T N -0.458 114.218 114.554 0.203 0.000 2.916 79 T HA 0.880 5.230 4.350 -0.001 0.000 0.292 79 T C 0.293 175.162 174.700 0.280 0.000 1.064 79 T CA -0.464 61.760 62.100 0.208 0.000 1.011 79 T CB 1.923 70.870 68.868 0.132 0.000 1.152 79 T HN 0.741 nan 8.240 nan 0.000 0.510 80 G N 0.683 109.589 108.800 0.178 0.000 2.371 80 G HA2 0.269 4.228 3.960 -0.001 0.000 0.663 80 G HA3 0.269 4.228 3.960 -0.001 0.000 0.663 80 G C -2.123 172.653 174.900 -0.206 0.000 1.311 80 G CA -0.962 44.116 45.100 -0.036 0.000 0.985 80 G HN 0.861 nan 8.290 nan 0.000 0.566 81 D N 0.037 120.115 120.400 -0.537 0.000 2.233 81 D HA 0.723 5.362 4.640 -0.001 0.000 0.240 81 D C -0.473 175.340 176.300 -0.811 0.000 1.074 81 D CA 0.393 54.157 54.000 -0.395 0.000 0.838 81 D CB 0.976 41.693 40.800 -0.138 0.000 1.124 81 D HN 0.327 nan 8.370 nan 0.000 0.475 82 F N 0.788 120.763 119.950 0.042 0.000 2.581 82 F HA 0.404 4.930 4.527 -0.002 0.000 0.311 82 F C -0.181 175.638 175.800 0.031 0.000 1.113 82 F CA -0.964 57.047 58.000 0.018 0.000 0.935 82 F CB 1.278 40.269 39.000 -0.015 0.000 1.232 82 F HN -0.028 nan 8.300 nan 0.000 0.445 83 L N 2.658 124.001 121.223 0.199 0.000 2.343 83 L HA 0.865 5.204 4.340 -0.001 0.000 0.275 83 L C -0.168 176.758 176.870 0.093 0.000 1.056 83 L CA -0.872 54.042 54.840 0.124 0.000 0.804 83 L CB 1.586 43.702 42.059 0.094 0.000 1.203 83 L HN 0.784 nan 8.230 nan 0.000 0.440 84 A N 3.226 126.073 122.820 0.046 0.000 2.393 84 A HA 0.752 5.071 4.320 -0.001 0.000 0.306 84 A C -1.462 176.150 177.584 0.045 0.000 1.050 84 A CA -0.432 51.636 52.037 0.052 0.000 0.724 84 A CB 1.671 20.689 19.000 0.030 0.000 1.248 84 A HN 0.522 nan 8.150 nan 0.000 0.424 85 L N 1.860 123.159 121.223 0.126 0.000 2.349 85 L HA 0.652 4.992 4.340 -0.001 0.000 0.278 85 L C -1.197 175.864 176.870 0.318 0.000 0.996 85 L CA -0.102 54.840 54.840 0.171 0.000 0.825 85 L CB 1.836 43.953 42.059 0.097 0.000 1.243 85 L HN 0.715 nan 8.230 nan 0.000 0.412 86 D N 4.284 124.837 120.400 0.254 0.000 2.440 86 D HA 0.314 4.953 4.640 -0.001 0.000 0.239 86 D C -1.423 175.067 176.300 0.317 0.000 1.084 86 D CA -0.280 53.877 54.000 0.262 0.000 0.843 86 D CB 1.330 42.223 40.800 0.155 0.000 1.097 86 D HN 0.395 nan 8.370 nan 0.000 0.531 87 L N 4.674 126.152 121.223 0.426 0.000 2.264 87 L HA 0.716 5.055 4.340 -0.001 0.000 0.287 87 L C 0.386 177.482 176.870 0.376 0.000 1.039 87 L CA -0.102 55.009 54.840 0.453 0.000 0.829 87 L CB 0.854 43.301 42.059 0.647 0.000 1.211 87 L HN 0.458 nan 8.230 nan 0.000 0.427 88 G N 2.374 111.363 108.800 0.315 0.000 2.557 88 G HA2 0.427 4.386 3.960 -0.001 0.000 0.302 88 G HA3 0.427 4.386 3.960 -0.001 0.000 0.302 88 G C 0.719 175.864 174.900 0.408 0.000 1.311 88 G CA -0.187 45.071 45.100 0.264 0.000 1.030 88 G HN 0.736 nan 8.290 nan 0.000 0.509 89 G N -1.359 107.612 108.800 0.284 0.000 2.408 89 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.217 89 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.217 89 G C 1.521 176.411 174.900 -0.016 0.000 1.150 89 G CA 2.066 47.280 45.100 0.189 0.000 0.776 89 G HN 0.906 nan 8.290 nan 0.000 0.542 90 T N -2.308 112.270 114.554 0.040 0.000 2.985 90 T HA 0.208 4.557 4.350 -0.001 0.000 0.254 90 T C 0.493 175.235 174.700 0.071 0.000 1.021 90 T CA 0.207 62.306 62.100 -0.002 0.000 0.957 90 T CB 0.044 68.906 68.868 -0.011 0.000 1.047 90 T HN 0.523 nan 8.240 nan 0.000 0.511 91 N N 0.994 119.784 118.700 0.149 0.000 3.043 91 N HA 0.378 5.118 4.740 -0.001 0.000 0.243 91 N C -1.895 173.761 175.510 0.244 0.000 1.347 91 N CA -0.976 52.191 53.050 0.195 0.000 0.896 91 N CB 1.750 40.329 38.487 0.154 0.000 1.501 91 N HN 0.114 nan 8.380 nan 0.000 0.504 92 L N -1.859 119.542 121.223 0.296 0.000 2.330 92 L HA 0.706 5.045 4.340 -0.001 0.000 0.271 92 L C 0.033 177.056 176.870 0.256 0.000 1.013 92 L CA -0.770 54.242 54.840 0.287 0.000 0.816 92 L CB 0.646 42.890 42.059 0.309 0.000 1.287 92 L HN 0.553 nan 8.230 nan 0.000 0.435 93 R N 0.908 121.523 120.500 0.193 0.000 2.532 93 R HA 0.818 5.157 4.340 -0.001 0.000 0.295 93 R C -1.439 174.909 176.300 0.080 0.000 0.968 93 R CA -0.863 55.312 56.100 0.126 0.000 0.916 93 R CB 2.231 32.583 30.300 0.087 0.000 1.124 93 R HN 0.627 nan 8.270 nan 0.000 0.463 94 V N 3.949 123.856 119.914 -0.013 0.000 2.409 94 V HA 0.369 4.489 4.120 -0.001 0.000 0.291 94 V C -0.384 175.489 176.094 -0.368 0.000 1.020 94 V CA -0.775 61.378 62.300 -0.244 0.000 0.848 94 V CB 1.825 33.368 31.823 -0.467 0.000 0.990 94 V HN 0.427 nan 8.190 nan 0.000 0.430 95 V N 5.852 125.628 119.914 -0.230 0.000 2.444 95 V HA 0.467 4.586 4.120 -0.001 0.000 0.294 95 V C -0.454 175.625 176.094 -0.025 0.000 1.022 95 V CA -0.661 61.580 62.300 -0.099 0.000 0.850 95 V CB 1.808 33.618 31.823 -0.021 0.000 0.992 95 V HN 0.697 nan 8.190 nan 0.000 0.426 96 L N 6.741 128.020 121.223 0.093 0.000 2.265 96 L HA 0.635 4.975 4.340 -0.001 0.000 0.288 96 L C -0.406 176.518 176.870 0.090 0.000 1.058 96 L CA 0.294 55.226 54.840 0.153 0.000 0.809 96 L CB 1.345 43.532 42.059 0.213 0.000 1.179 96 L HN 0.474 nan 8.230 nan 0.000 0.429 97 V N 5.260 125.238 119.914 0.108 0.000 2.384 97 V HA 0.428 4.547 4.120 -0.001 0.000 0.287 97 V C -0.131 176.054 176.094 0.151 0.000 1.020 97 V CA -0.748 61.618 62.300 0.110 0.000 0.850 97 V CB 1.331 33.180 31.823 0.043 0.000 0.987 97 V HN 0.610 nan 8.190 nan 0.000 0.436 98 K N 5.125 125.616 120.400 0.151 0.000 2.292 98 K HA 0.530 4.849 4.320 -0.001 0.000 0.270 98 K C -0.695 176.029 176.600 0.206 0.000 1.062 98 K CA -0.036 56.338 56.287 0.146 0.000 0.916 98 K CB 0.749 33.305 32.500 0.094 0.000 1.166 98 K HN 0.573 nan 8.250 nan 0.000 0.458 99 L N 2.097 123.454 121.223 0.224 0.000 2.313 99 L HA 0.233 4.572 4.340 -0.001 0.000 0.282 99 L C 1.403 178.410 176.870 0.229 0.000 1.092 99 L CA -0.194 54.793 54.840 0.245 0.000 0.831 99 L CB 1.140 43.318 42.059 0.199 0.000 1.159 99 L HN 0.837 nan 8.230 nan 0.000 0.442 100 G N 1.237 110.185 108.800 0.246 0.000 3.042 100 G HA2 0.263 4.222 3.960 -0.001 0.000 0.212 100 G HA3 0.263 4.222 3.960 -0.001 0.000 0.212 100 G C 1.079 176.062 174.900 0.139 0.000 1.166 100 G CA 0.293 45.490 45.100 0.162 0.000 0.767 100 G HN 0.951 nan 8.290 nan 0.000 0.546 101 G N -0.000 108.914 108.800 0.191 0.000 2.198 101 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 101 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 101 G C 0.204 175.090 174.900 -0.023 0.000 1.025 101 G CA 0.513 45.675 45.100 0.103 0.000 0.769 101 G HN 0.636 nan 8.290 nan 0.000 0.507 102 N N -0.753 117.920 118.700 -0.045 0.000 2.622 102 N HA 0.375 5.114 4.740 -0.001 0.000 0.293 102 N C 0.668 176.112 175.510 -0.111 0.000 1.788 102 N CA -0.249 52.734 53.050 -0.112 0.000 0.860 102 N CB 0.167 38.650 38.487 -0.008 0.000 1.388 102 N HN 0.423 nan 8.380 nan 0.000 0.496 103 H N -1.228 117.682 119.070 -0.268 0.000 2.884 103 H HA -0.216 4.339 4.556 -0.001 0.000 0.289 103 H C -0.786 174.491 175.328 -0.085 0.000 1.142 103 H CA 1.656 57.430 56.048 -0.457 0.000 1.158 103 H CB -1.283 28.313 29.762 -0.276 0.000 1.325 103 H HN 0.561 nan 8.280 nan 0.000 0.366 104 D N 0.174 120.686 120.400 0.188 0.000 2.423 104 D HA 0.586 5.225 4.640 -0.001 0.000 0.235 104 D C 0.055 176.589 176.300 0.390 0.000 1.011 104 D CA -0.915 53.182 54.000 0.162 0.000 0.963 104 D CB 1.691 42.508 40.800 0.029 0.000 1.349 104 D HN 0.130 nan 8.370 nan 0.000 0.508 105 F N -2.229 117.846 119.950 0.207 0.000 2.693 105 F HA 0.517 5.044 4.527 -0.001 0.000 0.309 105 F C -1.740 174.113 175.800 0.088 0.000 1.129 105 F CA -1.070 57.017 58.000 0.145 0.000 0.948 105 F CB 1.702 40.773 39.000 0.118 0.000 1.315 105 F HN 0.263 nan 8.300 nan 0.000 0.447 106 D N 1.210 121.786 120.400 0.293 0.000 2.498 106 D HA 0.494 5.133 4.640 -0.001 0.000 0.247 106 D C -1.360 175.066 176.300 0.210 0.000 1.070 106 D CA -0.173 53.928 54.000 0.169 0.000 0.842 106 D CB 2.661 43.502 40.800 0.069 0.000 1.361 106 D HN 0.873 nan 8.370 nan 0.000 0.484 107 T N 0.005 114.662 114.554 0.171 0.000 2.885 107 T HA 0.629 4.978 4.350 -0.001 0.000 0.285 107 T C -0.333 174.374 174.700 0.011 0.000 1.019 107 T CA -0.625 61.545 62.100 0.117 0.000 1.010 107 T CB 1.795 70.761 68.868 0.163 0.000 1.022 107 T HN 0.192 nan 8.240 nan 0.000 0.466 108 T N 2.846 117.381 114.554 -0.031 0.000 2.879 108 T HA 0.518 4.867 4.350 -0.001 0.000 0.290 108 T C -0.823 173.924 174.700 0.078 0.000 0.993 108 T CA -0.675 61.360 62.100 -0.108 0.000 0.975 108 T CB 1.588 70.159 68.868 -0.495 0.000 0.981 108 T HN 0.695 nan 8.240 nan 0.000 0.439 109 Q N 2.188 122.064 119.800 0.127 0.000 2.356 109 Q HA 0.496 4.835 4.340 -0.001 0.000 0.270 109 Q C -0.712 175.421 176.000 0.223 0.000 1.058 109 Q CA -0.753 55.135 55.803 0.143 0.000 0.802 109 Q CB 2.532 31.316 28.738 0.076 0.000 1.303 109 Q HN 0.579 nan 8.270 nan 0.000 0.444 110 N N 1.141 119.940 118.700 0.165 0.000 2.292 110 N HA 0.453 5.192 4.740 -0.001 0.000 0.303 110 N C -1.446 173.996 175.510 -0.113 0.000 1.140 110 N CA -0.681 52.390 53.050 0.035 0.000 0.788 110 N CB 1.845 40.418 38.487 0.143 0.000 1.361 110 N HN 0.227 nan 8.380 nan 0.000 0.489 111 K N 2.251 122.489 120.400 -0.269 0.000 2.471 111 K HA 0.327 4.646 4.320 -0.001 0.000 0.252 111 K C -1.901 174.528 176.600 -0.285 0.000 0.938 111 K CA -0.503 55.698 56.287 -0.142 0.000 0.796 111 K CB 0.984 33.469 32.500 -0.025 0.000 1.161 111 K HN 0.476 nan 8.250 nan 0.000 0.425 112 Y N 2.044 122.422 120.300 0.130 0.000 2.341 112 Y HA 0.378 4.928 4.550 -0.001 0.000 0.338 112 Y C 0.172 176.199 175.900 0.211 0.000 0.965 112 Y CA -1.104 57.098 58.100 0.170 0.000 1.108 112 Y CB 1.571 40.128 38.460 0.163 0.000 1.180 112 Y HN 0.523 nan 8.280 nan 0.000 0.458 113 R N 2.440 123.127 120.500 0.312 0.000 2.537 113 R HA 0.256 4.595 4.340 -0.001 0.000 0.280 113 R C -1.182 175.262 176.300 0.241 0.000 1.058 113 R CA 0.011 56.243 56.100 0.220 0.000 1.057 113 R CB 0.163 30.550 30.300 0.145 0.000 0.973 113 R HN 0.791 nan 8.270 nan 0.000 0.438 114 L N 7.737 129.025 121.223 0.109 0.000 2.319 114 L HA 0.319 4.658 4.340 -0.001 0.000 0.280 114 L C -1.779 174.996 176.870 -0.159 0.000 1.099 114 L CA -1.959 52.819 54.840 -0.103 0.000 0.828 114 L CB 1.229 43.246 42.059 -0.069 0.000 1.150 114 L HN 0.613 nan 8.230 nan 0.000 0.442 115 P HA -0.013 nan 4.420 nan 0.000 0.267 115 P C 0.036 177.245 177.300 -0.150 0.000 1.209 115 P CA -0.270 62.756 63.100 -0.124 0.000 0.763 115 P CB 0.415 32.093 31.700 -0.037 0.000 0.816 116 D N 2.258 122.613 120.400 -0.076 0.000 2.271 116 D HA -0.252 4.387 4.640 -0.001 0.000 0.207 116 D C 1.219 177.452 176.300 -0.111 0.000 0.983 116 D CA 1.664 55.599 54.000 -0.108 0.000 0.878 116 D CB -0.758 40.001 40.800 -0.070 0.000 0.920 116 D HN 0.682 nan 8.370 nan 0.000 0.479 117 H N -0.259 118.724 119.070 -0.144 0.000 2.502 117 H HA 0.145 4.700 4.556 -0.001 0.000 0.283 117 H C 2.160 177.396 175.328 -0.154 0.000 1.015 117 H CA 0.307 56.276 56.048 -0.131 0.000 1.298 117 H CB -0.427 29.273 29.762 -0.102 0.000 1.411 117 H HN 0.079 nan 8.280 nan 0.000 0.556 118 L N 0.315 121.055 121.223 -0.805 0.000 2.291 118 L HA -0.006 4.333 4.340 -0.001 0.000 0.214 118 L C 2.186 178.831 176.870 -0.375 0.000 1.120 118 L CA 0.783 55.210 54.840 -0.688 0.000 0.799 118 L CB -0.241 41.434 42.059 -0.641 0.000 0.925 118 L HN 0.333 nan 8.230 nan 0.000 0.446 119 R N -0.687 119.613 120.500 -0.333 0.000 2.193 119 R HA -0.074 4.265 4.340 -0.001 0.000 0.229 119 R C 1.268 177.406 176.300 -0.269 0.000 1.110 119 R CA 1.447 57.348 56.100 -0.331 0.000 0.988 119 R CB -0.181 29.840 30.300 -0.466 0.000 0.871 119 R HN 0.262 nan 8.270 nan 0.000 0.458 120 T N -1.269 113.150 114.554 -0.226 0.000 3.091 120 T HA 0.215 4.564 4.350 -0.001 0.000 0.277 120 T C 0.738 175.359 174.700 -0.131 0.000 0.996 120 T CA -0.060 61.944 62.100 -0.160 0.000 0.897 120 T CB 1.120 69.924 68.868 -0.107 0.000 1.109 120 T HN 0.320 nan 8.240 nan 0.000 0.534 121 G N 2.137 110.829 108.800 -0.180 0.000 2.489 121 G HA2 0.445 4.404 3.960 -0.001 0.000 0.271 121 G HA3 0.445 4.404 3.960 -0.001 0.000 0.271 121 G C 0.427 175.264 174.900 -0.105 0.000 1.427 121 G CA -0.063 44.956 45.100 -0.136 0.000 1.057 121 G HN 0.393 nan 8.290 nan 0.000 0.532 122 T N -3.831 110.680 114.554 -0.070 0.000 2.893 122 T HA 0.417 4.766 4.350 -0.001 0.000 0.279 122 T C 1.667 176.338 174.700 -0.047 0.000 0.991 122 T CA 0.494 62.577 62.100 -0.029 0.000 0.950 122 T CB 1.120 69.995 68.868 0.011 0.000 1.223 122 T HN 0.460 nan 8.240 nan 0.000 0.585 123 S N -0.636 115.084 115.700 0.032 0.000 2.348 123 S HA -0.177 4.293 4.470 -0.001 0.000 0.221 123 S C 1.910 176.570 174.600 0.099 0.000 1.033 123 S CA 1.792 60.049 58.200 0.094 0.000 1.010 123 S CB -0.840 62.497 63.200 0.229 0.000 0.891 123 S HN 0.785 nan 8.310 nan 0.000 0.442 124 E N -0.004 120.267 120.200 0.118 0.000 2.085 124 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 124 E C 2.293 178.942 176.600 0.081 0.000 0.994 124 E CA 1.303 57.779 56.400 0.127 0.000 0.801 124 E CB -0.125 29.627 29.700 0.086 0.000 0.743 124 E HN 0.592 nan 8.360 nan 0.000 0.453 125 Q N 0.397 120.205 119.800 0.013 0.000 2.050 125 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 125 Q C 2.454 178.427 176.000 -0.044 0.000 0.980 125 Q CA 0.887 56.686 55.803 -0.007 0.000 0.840 125 Q CB -0.422 28.285 28.738 -0.052 0.000 0.898 125 Q HN 0.403 nan 8.270 nan 0.000 0.424 126 L N -0.597 120.507 121.223 -0.198 0.000 1.994 126 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 126 L C 2.150 178.922 176.870 -0.165 0.000 1.071 126 L CA 1.555 56.199 54.840 -0.327 0.000 0.745 126 L CB -0.319 41.312 42.059 -0.713 0.000 0.892 126 L HN 0.301 nan 8.230 nan 0.000 0.431 127 W N -0.236 121.104 121.300 0.066 0.000 2.388 127 W HA -0.172 4.487 4.660 -0.001 0.000 0.294 127 W C 2.930 179.461 176.519 0.019 0.000 1.212 127 W CA 0.800 58.161 57.345 0.026 0.000 1.271 127 W CB -0.415 29.041 29.460 -0.007 0.000 1.126 127 W HN 0.304 nan 8.180 nan 0.000 0.535 128 S N -0.335 115.505 115.700 0.233 0.000 2.406 128 S HA -0.221 4.248 4.470 -0.001 0.000 0.228 128 S C 1.653 176.322 174.600 0.116 0.000 1.020 128 S CA 0.906 59.191 58.200 0.142 0.000 0.965 128 S CB -1.077 62.192 63.200 0.116 0.000 0.798 128 S HN 0.309 nan 8.310 nan 0.000 0.488 129 F N 2.510 122.464 119.950 0.007 0.000 2.146 129 F HA 0.097 4.623 4.527 -0.002 0.000 0.298 129 F C 1.890 177.664 175.800 -0.043 0.000 1.096 129 F CA 1.133 59.120 58.000 -0.021 0.000 1.275 129 F CB -0.337 38.642 39.000 -0.034 0.000 1.008 129 F HN 0.126 nan 8.300 nan 0.000 0.480 130 I N 0.396 121.004 120.570 0.062 0.000 2.226 130 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 130 I C 2.737 178.765 176.117 -0.149 0.000 1.100 130 I CA 1.215 62.484 61.300 -0.052 0.000 1.374 130 I CB -1.041 37.026 38.000 0.112 0.000 1.057 130 I HN 0.253 nan 8.210 nan 0.000 0.413 131 A N 0.891 123.675 122.820 -0.061 0.000 1.908 131 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 131 A C 2.329 179.838 177.584 -0.124 0.000 1.181 131 A CA 1.863 53.858 52.037 -0.070 0.000 0.627 131 A CB -0.505 18.486 19.000 -0.015 0.000 0.818 131 A HN 0.342 nan 8.150 nan 0.000 0.445 132 K N -0.881 119.411 120.400 -0.179 0.000 2.057 132 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 132 K C 2.085 178.503 176.600 -0.304 0.000 1.049 132 K CA 1.470 57.632 56.287 -0.208 0.000 0.931 132 K CB -0.470 31.902 32.500 -0.213 0.000 0.714 132 K HN 0.591 nan 8.250 nan 0.000 0.440 133 C N 0.967 119.942 119.300 -0.541 0.000 2.425 133 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 133 C C 2.529 177.315 174.990 -0.341 0.000 1.280 133 C CA 0.509 59.070 59.018 -0.761 0.000 1.744 133 C CB -0.830 26.176 27.740 -1.223 0.000 1.989 133 C HN 0.409 nan 8.230 nan 0.000 0.491 134 L N 0.705 121.809 121.223 -0.199 0.000 2.027 134 L HA -0.159 4.180 4.340 -0.001 0.000 0.206 134 L C 2.714 179.634 176.870 0.083 0.000 1.074 134 L CA 1.611 56.438 54.840 -0.021 0.000 0.745 134 L CB -0.633 41.397 42.059 -0.049 0.000 0.898 134 L HN 0.372 nan 8.230 nan 0.000 0.433 135 K N 0.255 120.663 120.400 0.014 0.000 2.026 135 K HA -0.259 4.060 4.320 -0.001 0.000 0.208 135 K C 2.079 178.722 176.600 0.072 0.000 1.048 135 K CA 1.703 58.013 56.287 0.039 0.000 0.929 135 K CB -0.080 32.418 32.500 -0.003 0.000 0.713 135 K HN 0.231 nan 8.250 nan 0.000 0.439 136 E N -0.452 119.777 120.200 0.047 0.000 2.118 136 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 136 E C 1.875 178.573 176.600 0.163 0.000 0.992 136 E CA 1.270 57.714 56.400 0.072 0.000 0.804 136 E CB -0.137 29.592 29.700 0.048 0.000 0.741 136 E HN 0.357 nan 8.360 nan 0.000 0.458 137 F N 0.384 120.408 119.950 0.123 0.000 2.113 137 F HA -0.167 4.359 4.527 -0.001 0.000 0.297 137 F C 2.094 178.060 175.800 0.277 0.000 1.103 137 F CA 1.014 59.167 58.000 0.255 0.000 1.248 137 F CB -0.162 39.022 39.000 0.307 0.000 0.999 137 F HN -0.155 nan 8.300 nan 0.000 0.475 138 V N 0.371 120.506 119.914 0.369 0.000 2.358 138 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 138 V C 1.730 177.928 176.094 0.173 0.000 1.047 138 V CA 2.192 64.685 62.300 0.323 0.000 1.035 138 V CB -0.704 31.280 31.823 0.268 0.000 0.658 138 V HN 0.244 nan 8.190 nan 0.000 0.452 139 D N -0.607 119.839 120.400 0.075 0.000 2.310 139 D HA -0.131 4.508 4.640 -0.001 0.000 0.212 139 D C 2.137 178.370 176.300 -0.112 0.000 0.965 139 D CA 0.776 54.777 54.000 0.002 0.000 0.879 139 D CB -0.020 40.775 40.800 -0.007 0.000 0.921 139 D HN 0.503 nan 8.370 nan 0.000 0.510 140 E N -1.352 118.706 120.200 -0.238 0.000 2.140 140 E HA -0.041 4.308 4.350 -0.001 0.000 0.191 140 E C 1.087 177.228 176.600 -0.765 0.000 0.973 140 E CA 0.400 56.467 56.400 -0.555 0.000 0.829 140 E CB 0.156 29.399 29.700 -0.760 0.000 0.781 140 E HN 0.375 nan 8.360 nan 0.000 0.466 141 W N -1.077 120.031 121.300 -0.321 0.000 3.107 141 W HA 0.144 4.803 4.660 -0.002 0.000 0.293 141 W C -0.064 176.046 176.519 -0.682 0.000 1.239 141 W CA -0.333 56.714 57.345 -0.496 0.000 1.653 141 W CB 0.648 29.730 29.460 -0.630 0.000 1.068 141 W HN -0.040 nan 8.180 nan 0.000 0.615 142 Y N 0.955 121.293 120.300 0.064 0.000 2.490 142 Y HA 0.249 4.799 4.550 -0.001 0.000 0.346 142 Y C -1.767 174.129 175.900 -0.006 0.000 1.023 142 Y CA -2.059 56.065 58.100 0.040 0.000 1.142 142 Y CB 0.478 38.971 38.460 0.056 0.000 1.126 142 Y HN -0.190 nan 8.280 nan 0.000 0.647 143 P HA -0.029 nan 4.420 nan 0.000 0.237 143 P C 0.110 177.425 177.300 0.024 0.000 1.178 143 P CA 1.190 64.290 63.100 -0.000 0.000 0.766 143 P CB 0.599 32.261 31.700 -0.062 0.000 0.876 144 D N -0.707 119.727 120.400 0.057 0.000 2.469 144 D HA 0.258 4.897 4.640 -0.001 0.000 0.215 144 D C 1.162 177.496 176.300 0.057 0.000 1.154 144 D CA 0.429 54.457 54.000 0.046 0.000 0.832 144 D CB 1.240 42.063 40.800 0.039 0.000 1.008 144 D HN 0.143 nan 8.370 nan 0.000 0.506 145 G N 0.994 109.845 108.800 0.085 0.000 2.660 145 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.247 145 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.247 145 G C -0.445 174.481 174.900 0.044 0.000 1.328 145 G CA -0.427 44.706 45.100 0.053 0.000 0.884 145 G HN 0.440 nan 8.290 nan 0.000 0.531 146 V N -3.454 116.438 119.914 -0.035 0.000 2.962 146 V HA 0.860 4.979 4.120 -0.001 0.000 0.313 146 V C 1.289 177.346 176.094 -0.062 0.000 1.099 146 V CA 0.665 62.910 62.300 -0.092 0.000 0.971 146 V CB 1.360 33.030 31.823 -0.255 0.000 1.028 146 V HN 2.296 nan 8.190 nan 0.000 0.430 147 S N 0.328 115.996 115.700 -0.053 0.000 2.453 147 S HA 0.097 4.566 4.470 -0.001 0.000 0.231 147 S C 0.459 175.029 174.600 -0.051 0.000 1.005 147 S CA 0.994 59.171 58.200 -0.038 0.000 0.949 147 S CB -0.238 62.947 63.200 -0.024 0.000 0.774 147 S HN 1.025 nan 8.310 nan 0.000 0.510 148 E N 0.949 121.101 120.200 -0.079 0.000 2.335 148 E HA 0.385 4.735 4.350 -0.001 0.000 0.280 148 E C -3.227 173.311 176.600 -0.105 0.000 0.918 148 E CA -2.462 53.892 56.400 -0.077 0.000 0.765 148 E CB 1.606 31.265 29.700 -0.069 0.000 1.218 148 E HN -0.019 nan 8.360 nan 0.000 0.425 149 P HA -0.011 nan 4.420 nan 0.000 0.260 149 P C -0.652 176.591 177.300 -0.095 0.000 1.172 149 P CA 0.457 63.507 63.100 -0.083 0.000 0.760 149 P CB 0.236 31.904 31.700 -0.053 0.000 0.773 150 L N 6.924 128.074 121.223 -0.121 0.000 2.410 150 L HA 0.226 4.565 4.340 -0.001 0.000 0.273 150 L C -1.910 174.945 176.870 -0.025 0.000 1.144 150 L CA -1.798 52.972 54.840 -0.118 0.000 0.863 150 L CB 0.173 42.144 42.059 -0.146 0.000 1.140 150 L HN 0.226 nan 8.230 nan 0.000 0.463 151 P HA 0.247 nan 4.420 nan 0.000 0.275 151 P C -1.048 176.343 177.300 0.152 0.000 1.227 151 P CA -0.327 62.852 63.100 0.130 0.000 0.781 151 P CB 1.023 32.892 31.700 0.283 0.000 0.906 152 L N 2.175 123.457 121.223 0.098 0.000 2.409 152 L HA 0.741 5.080 4.340 -0.001 0.000 0.272 152 L C -0.074 176.849 176.870 0.089 0.000 0.980 152 L CA -0.470 54.421 54.840 0.086 0.000 0.826 152 L CB 1.573 43.653 42.059 0.035 0.000 1.268 152 L HN 0.450 nan 8.230 nan 0.000 0.407 153 G N 3.185 112.044 108.800 0.098 0.000 2.338 153 G HA2 0.405 4.364 3.960 -0.001 0.000 0.298 153 G HA3 0.405 4.364 3.960 -0.001 0.000 0.298 153 G C -1.415 173.612 174.900 0.211 0.000 1.140 153 G CA -0.239 44.927 45.100 0.110 0.000 0.860 153 G HN 0.432 nan 8.290 nan 0.000 0.470 154 F N 2.788 122.760 119.950 0.036 0.000 2.382 154 F HA 0.445 4.971 4.527 -0.002 0.000 0.361 154 F C 0.299 176.175 175.800 0.127 0.000 1.109 154 F CA -1.445 56.600 58.000 0.075 0.000 1.031 154 F CB 1.195 40.221 39.000 0.044 0.000 1.234 154 F HN 0.269 nan 8.300 nan 0.000 0.445 155 T N 7.339 122.039 114.554 0.244 0.000 2.738 155 T HA 0.175 4.524 4.350 -0.001 0.000 0.293 155 T C -0.705 173.966 174.700 -0.048 0.000 0.913 155 T CA 0.345 62.478 62.100 0.056 0.000 1.103 155 T CB -0.386 68.541 68.868 0.099 0.000 0.880 155 T HN 0.409 nan 8.240 nan 0.000 0.526 156 F N 3.264 122.991 119.950 -0.371 0.000 2.550 156 F HA 0.323 4.850 4.527 -0.001 0.000 0.348 156 F C 0.348 176.155 175.800 0.012 0.000 1.219 156 F CA -0.893 56.958 58.000 -0.248 0.000 1.203 156 F CB 0.618 39.219 39.000 -0.664 0.000 1.436 156 F HN 0.354 nan 8.300 nan 0.000 0.541 157 S N 4.510 120.059 115.700 -0.251 0.000 4.175 157 S HA 0.221 4.690 4.470 -0.001 0.000 0.193 157 S C -1.018 173.136 174.600 -0.743 0.000 1.373 157 S CA 0.222 58.188 58.200 -0.392 0.000 0.908 157 S CB -0.844 62.150 63.200 -0.343 0.000 1.547 157 S HN 0.478 nan 8.310 nan 0.000 0.440 158 Y N -0.050 120.025 120.300 -0.375 0.000 2.553 158 Y HA 0.385 4.934 4.550 -0.001 0.000 0.347 158 Y C -2.556 173.245 175.900 -0.165 0.000 1.019 158 Y CA -2.779 55.108 58.100 -0.356 0.000 1.032 158 Y CB 0.616 38.625 38.460 -0.753 0.000 1.284 158 Y HN 0.107 nan 8.280 nan 0.000 0.466 159 P HA 0.228 nan 4.420 nan 0.000 0.254 159 P C -1.045 176.279 177.300 0.040 0.000 1.186 159 P CA 0.617 63.735 63.100 0.031 0.000 0.868 159 P CB -0.082 31.636 31.700 0.030 0.000 0.856 160 A N 2.618 125.470 122.820 0.054 0.000 2.572 160 A HA 0.722 5.041 4.320 -0.001 0.000 0.295 160 A C -0.653 176.958 177.584 0.045 0.000 1.072 160 A CA -0.534 51.538 52.037 0.059 0.000 0.691 160 A CB 1.485 20.563 19.000 0.130 0.000 1.291 160 A HN 0.360 nan 8.150 nan 0.000 0.404 161 S N 0.802 116.523 115.700 0.035 0.000 2.502 161 S HA 0.678 5.147 4.470 -0.001 0.000 0.304 161 S C -0.914 173.726 174.600 0.065 0.000 1.097 161 S CA -0.617 57.613 58.200 0.050 0.000 1.045 161 S CB 1.224 64.446 63.200 0.037 0.000 1.019 161 S HN 0.645 nan 8.310 nan 0.000 0.481 162 Q N 1.885 121.765 119.800 0.132 0.000 2.333 162 Q HA 0.414 4.753 4.340 -0.001 0.000 0.265 162 Q C 0.098 176.250 176.000 0.253 0.000 0.989 162 Q CA -0.628 55.272 55.803 0.162 0.000 0.842 162 Q CB 2.052 30.938 28.738 0.247 0.000 1.262 162 Q HN 0.698 nan 8.270 nan 0.000 0.451 163 K N 1.493 121.908 120.400 0.025 0.000 2.379 163 K HA 0.053 4.372 4.320 -0.001 0.000 0.194 163 K C 0.007 176.268 176.600 -0.565 0.000 1.031 163 K CA 0.629 56.872 56.287 -0.074 0.000 1.037 163 K CB 0.381 32.836 32.500 -0.075 0.000 0.824 163 K HN 0.479 nan 8.250 nan 0.000 0.516 164 K N -1.054 118.973 120.400 -0.621 0.000 2.579 164 K HA 0.232 4.552 4.320 -0.001 0.000 0.284 164 K C 0.232 176.543 176.600 -0.481 0.000 0.990 164 K CA -0.713 55.046 56.287 -0.880 0.000 0.880 164 K CB 0.835 33.017 32.500 -0.529 0.000 1.488 164 K HN -0.171 nan 8.250 nan 0.000 0.425 165 I N 0.963 121.327 120.570 -0.343 0.000 2.252 165 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 165 I C 0.584 176.667 176.117 -0.057 0.000 1.102 165 I CA 1.265 62.531 61.300 -0.057 0.000 1.385 165 I CB -0.017 38.005 38.000 0.037 0.000 1.064 165 I HN 0.791 nan 8.210 nan 0.000 0.414 166 N N 0.863 119.506 118.700 -0.095 0.000 2.652 166 N HA 0.019 4.758 4.740 -0.001 0.000 0.259 166 N C -0.428 175.024 175.510 -0.096 0.000 1.240 166 N CA 0.090 53.095 53.050 -0.075 0.000 0.951 166 N CB 0.177 38.619 38.487 -0.075 0.000 1.281 166 N HN 0.173 nan 8.380 nan 0.000 0.507 167 S N -1.305 114.338 115.700 -0.095 0.000 2.565 167 S HA 0.758 5.227 4.470 -0.001 0.000 0.269 167 S C -1.219 173.330 174.600 -0.084 0.000 1.153 167 S CA -0.427 57.711 58.200 -0.103 0.000 0.835 167 S CB 1.308 64.437 63.200 -0.119 0.000 1.122 167 S HN 0.431 nan 8.310 nan 0.000 0.462 168 G N 1.983 110.722 108.800 -0.102 0.000 3.430 168 G HA2 0.406 4.365 3.960 -0.001 0.000 0.298 168 G HA3 0.406 4.365 3.960 -0.001 0.000 0.298 168 G C -1.163 173.679 174.900 -0.098 0.000 2.115 168 G CA -0.320 44.724 45.100 -0.092 0.000 0.686 168 G HN 0.838 nan 8.290 nan 0.000 0.404 169 V N 2.908 122.789 119.914 -0.056 0.000 2.421 169 V HA 0.143 4.262 4.120 -0.001 0.000 0.271 169 V C 0.922 176.988 176.094 -0.046 0.000 1.031 169 V CA -0.199 62.069 62.300 -0.053 0.000 1.032 169 V CB 1.115 32.912 31.823 -0.043 0.000 1.009 169 V HN 0.643 nan 8.190 nan 0.000 0.477 170 L N 4.976 126.156 121.223 -0.072 0.000 2.369 170 L HA 0.178 4.517 4.340 -0.001 0.000 0.279 170 L C 1.253 178.061 176.870 -0.103 0.000 1.108 170 L CA -0.032 54.752 54.840 -0.093 0.000 0.852 170 L CB 1.213 43.144 42.059 -0.213 0.000 1.169 170 L HN 0.663 nan 8.230 nan 0.000 0.452 171 Q N 3.529 123.289 119.800 -0.067 0.000 1.969 171 Q HA 0.094 4.433 4.340 -0.001 0.000 0.198 171 Q C 0.157 176.121 176.000 -0.061 0.000 0.978 171 Q CA 1.489 57.264 55.803 -0.048 0.000 0.830 171 Q CB 0.170 28.900 28.738 -0.014 0.000 0.896 171 Q HN 0.595 nan 8.270 nan 0.000 0.431 172 R N -1.324 119.134 120.500 -0.070 0.000 2.629 172 R HA 0.195 4.535 4.340 -0.001 0.000 0.266 172 R C -1.632 174.658 176.300 -0.016 0.000 1.051 172 R CA -0.595 55.488 56.100 -0.027 0.000 0.895 172 R CB 0.540 30.871 30.300 0.051 0.000 1.246 172 R HN 0.136 nan 8.270 nan 0.000 0.459 173 W N 1.159 122.519 121.300 0.100 0.000 2.126 173 W HA 0.324 4.983 4.660 -0.002 0.000 0.346 173 W C 0.730 177.349 176.519 0.168 0.000 1.279 173 W CA 0.484 57.903 57.345 0.123 0.000 1.259 173 W CB 1.248 30.779 29.460 0.119 0.000 1.133 173 W HN 0.358 nan 8.180 nan 0.000 0.592 174 T N 0.184 115.116 114.554 0.630 0.000 2.792 174 T HA 0.243 4.592 4.350 -0.001 0.000 0.303 174 T C -0.796 174.160 174.700 0.426 0.000 1.310 174 T CA -0.784 61.551 62.100 0.393 0.000 1.007 174 T CB 0.912 69.913 68.868 0.223 0.000 1.335 174 T HN 0.505 nan 8.240 nan 0.000 0.504 175 K N 0.990 121.506 120.400 0.192 0.000 3.129 175 K HA -0.198 4.121 4.320 -0.001 0.000 0.273 175 K C 0.750 177.356 176.600 0.009 0.000 1.123 175 K CA 0.943 57.290 56.287 0.101 0.000 0.800 175 K CB -1.808 30.768 32.500 0.127 0.000 1.238 175 K HN 1.372 nan 8.250 nan 0.000 0.492 176 G N -0.747 108.049 108.800 -0.006 0.000 2.175 176 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.244 176 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.244 176 G C 0.103 174.853 174.900 -0.250 0.000 0.982 176 G CA 0.115 45.129 45.100 -0.144 0.000 0.641 176 G HN 0.258 nan 8.290 nan 0.000 0.527 177 F N 0.738 120.614 119.950 -0.122 0.000 2.429 177 F HA 0.539 5.066 4.527 -0.001 0.000 0.348 177 F C 1.071 176.578 175.800 -0.489 0.000 1.109 177 F CA 0.543 58.295 58.000 -0.413 0.000 1.232 177 F CB 1.251 39.856 39.000 -0.658 0.000 1.157 177 F HN 0.005 nan 8.300 nan 0.000 0.564 178 D N 2.686 122.844 120.400 -0.404 0.000 2.914 178 D HA 0.231 4.870 4.640 -0.001 0.000 0.349 178 D C -0.684 175.434 176.300 -0.304 0.000 1.540 178 D CA -0.101 53.723 54.000 -0.294 0.000 0.778 178 D CB 0.002 40.723 40.800 -0.132 0.000 1.213 178 D HN 0.155 nan 8.370 nan 0.000 0.451 179 I N 1.495 121.730 120.570 -0.559 0.000 2.496 179 I HA 0.176 4.345 4.170 -0.001 0.000 0.285 179 I C 0.871 177.036 176.117 0.080 0.000 1.080 179 I CA 0.030 61.183 61.300 -0.245 0.000 1.404 179 I CB 0.972 38.793 38.000 -0.299 0.000 1.403 179 I HN 0.013 nan 8.210 nan 0.000 0.539 180 E N 3.625 123.881 120.200 0.093 0.000 2.277 180 E HA 0.509 4.859 4.350 -0.001 0.000 0.274 180 E C 0.902 177.614 176.600 0.187 0.000 1.022 180 E CA 0.464 56.961 56.400 0.162 0.000 0.853 180 E CB 0.920 30.680 29.700 0.100 0.000 1.086 180 E HN 0.773 nan 8.360 nan 0.000 0.397 181 G N 1.729 110.660 108.800 0.218 0.000 2.279 181 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.223 181 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.223 181 G C 0.847 175.923 174.900 0.294 0.000 1.015 181 G CA 0.245 45.474 45.100 0.215 0.000 0.621 181 G HN 0.444 nan 8.290 nan 0.000 0.506 182 V N 1.115 121.242 119.914 0.354 0.000 2.725 182 V HA 0.205 4.324 4.120 -0.001 0.000 0.247 182 V C 1.309 177.533 176.094 0.217 0.000 1.058 182 V CA 1.550 64.070 62.300 0.367 0.000 1.080 182 V CB 0.087 32.243 31.823 0.555 0.000 0.713 182 V HN 0.510 nan 8.190 nan 0.000 0.465 183 E N 0.546 120.861 120.200 0.191 0.000 2.292 183 E HA 0.349 4.698 4.350 -0.001 0.000 0.265 183 E C 1.004 177.607 176.600 0.005 0.000 1.093 183 E CA 0.736 57.143 56.400 0.012 0.000 0.922 183 E CB -0.087 29.666 29.700 0.088 0.000 1.001 183 E HN 0.469 nan 8.360 nan 0.000 0.444 184 G N 3.805 112.559 108.800 -0.078 0.000 2.168 184 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.197 184 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.197 184 G C -0.368 174.341 174.900 -0.318 0.000 0.997 184 G CA -0.110 44.885 45.100 -0.175 0.000 0.658 184 G HN 0.694 nan 8.290 nan 0.000 0.513 185 H N -0.499 118.550 119.070 -0.036 0.000 2.797 185 H HA 0.561 5.115 4.556 -0.003 0.000 0.372 185 H C -0.917 174.361 175.328 -0.082 0.000 1.168 185 H CA -0.619 55.403 56.048 -0.042 0.000 1.163 185 H CB 1.760 31.513 29.762 -0.015 0.000 1.778 185 H HN 0.078 nan 8.280 nan 0.000 0.551 186 D N 1.238 121.673 120.400 0.057 0.000 2.343 186 D HA -0.004 4.636 4.640 -0.001 0.000 0.255 186 D C 1.072 177.291 176.300 -0.135 0.000 1.187 186 D CA -0.077 53.886 54.000 -0.061 0.000 0.875 186 D CB 1.281 42.040 40.800 -0.069 0.000 1.136 186 D HN 0.387 nan 8.370 nan 0.000 0.469 187 V N 2.243 122.014 119.914 -0.238 0.000 3.235 187 V HA -0.026 4.093 4.120 -0.001 0.000 0.259 187 V C 1.843 177.600 176.094 -0.561 0.000 1.133 187 V CA 0.467 62.522 62.300 -0.409 0.000 1.128 187 V CB -0.218 31.329 31.823 -0.459 0.000 0.757 187 V HN 0.399 nan 8.190 nan 0.000 0.469 188 V N 1.678 121.382 119.914 -0.350 0.000 2.261 188 V HA -0.075 4.044 4.120 -0.001 0.000 0.246 188 V C 0.644 176.546 176.094 -0.321 0.000 1.047 188 V CA 2.824 64.951 62.300 -0.289 0.000 1.015 188 V CB -1.762 29.967 31.823 -0.157 0.000 0.642 188 V HN 0.524 nan 8.190 nan 0.000 0.446 189 P HA -0.159 nan 4.420 nan 0.000 0.220 189 P C 1.800 178.926 177.300 -0.291 0.000 1.148 189 P CA 1.606 64.569 63.100 -0.227 0.000 0.803 189 P CB -0.101 31.499 31.700 -0.166 0.000 0.782 190 M N -1.276 118.068 119.600 -0.427 0.000 2.175 190 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 190 M C 2.367 178.258 176.300 -0.682 0.000 1.063 190 M CA 1.407 56.382 55.300 -0.542 0.000 1.119 190 M CB -0.655 31.530 32.600 -0.691 0.000 1.377 190 M HN -0.059 nan 8.290 nan 0.000 0.415 191 L N -0.121 120.592 121.223 -0.850 0.000 2.072 191 L HA -0.218 4.121 4.340 -0.001 0.000 0.205 191 L C 2.528 179.218 176.870 -0.300 0.000 1.079 191 L CA 1.409 55.893 54.840 -0.592 0.000 0.752 191 L CB -0.220 41.443 42.059 -0.661 0.000 0.906 191 L HN 0.292 nan 8.230 nan 0.000 0.436 192 Q N 0.738 120.371 119.800 -0.278 0.000 2.020 192 Q HA -0.289 4.050 4.340 -0.001 0.000 0.202 192 Q C 1.900 177.822 176.000 -0.129 0.000 0.982 192 Q CA 2.404 58.101 55.803 -0.176 0.000 0.838 192 Q CB -0.114 28.530 28.738 -0.157 0.000 0.899 192 Q HN 0.668 nan 8.270 nan 0.000 0.423 193 E N -1.033 119.088 120.200 -0.132 0.000 2.265 193 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 193 E C 1.756 178.320 176.600 -0.059 0.000 0.996 193 E CA 1.014 57.361 56.400 -0.087 0.000 0.832 193 E CB -0.090 29.560 29.700 -0.082 0.000 0.756 193 E HN 0.272 nan 8.360 nan 0.000 0.491 194 Q N 0.502 120.266 119.800 -0.060 0.000 2.137 194 Q HA 0.043 4.382 4.340 -0.001 0.000 0.198 194 Q C 2.279 178.264 176.000 -0.023 0.000 0.960 194 Q CA 0.886 56.682 55.803 -0.012 0.000 0.847 194 Q CB -0.037 28.730 28.738 0.049 0.000 0.915 194 Q HN 0.464 nan 8.270 nan 0.000 0.448 195 I N 0.838 121.377 120.570 -0.052 0.000 2.252 195 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 195 I C 2.284 178.376 176.117 -0.041 0.000 1.102 195 I CA 0.979 62.248 61.300 -0.051 0.000 1.385 195 I CB -0.091 37.865 38.000 -0.072 0.000 1.064 195 I HN 0.132 nan 8.210 nan 0.000 0.414 196 E N 0.839 121.011 120.200 -0.046 0.000 2.110 196 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 196 E C 2.117 178.701 176.600 -0.027 0.000 0.988 196 E CA 0.958 57.335 56.400 -0.038 0.000 0.804 196 E CB 0.005 29.678 29.700 -0.044 0.000 0.745 196 E HN 0.301 nan 8.360 nan 0.000 0.458 197 K N 0.337 120.723 120.400 -0.023 0.000 2.097 197 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 197 K C 1.739 178.333 176.600 -0.010 0.000 1.050 197 K CA 0.432 56.711 56.287 -0.013 0.000 0.938 197 K CB -0.164 32.332 32.500 -0.006 0.000 0.718 197 K HN 0.131 nan 8.250 nan 0.000 0.442 198 L N 0.852 122.068 121.223 -0.012 0.000 2.612 198 L HA 0.060 4.399 4.340 -0.001 0.000 0.230 198 L C -0.378 176.485 176.870 -0.011 0.000 1.140 198 L CA 0.372 55.206 54.840 -0.010 0.000 0.896 198 L CB -1.809 40.243 42.059 -0.013 0.000 1.065 198 L HN 0.293 nan 8.230 nan 0.000 0.447 199 N N 0.337 119.028 118.700 -0.015 0.000 2.725 199 N HA -0.221 4.518 4.740 -0.001 0.000 0.251 199 N C -0.269 175.233 175.510 -0.014 0.000 1.031 199 N CA 0.234 53.275 53.050 -0.015 0.000 0.720 199 N CB -0.889 37.591 38.487 -0.012 0.000 0.930 199 N HN 0.293 nan 8.380 nan 0.000 0.543 200 I N 0.851 121.411 120.570 -0.017 0.000 2.342 200 I HA 0.231 4.400 4.170 -0.001 0.000 0.291 200 I C -1.469 174.634 176.117 -0.023 0.000 1.010 200 I CA -1.898 59.395 61.300 -0.012 0.000 1.308 200 I CB 1.051 39.046 38.000 -0.007 0.000 1.400 200 I HN -0.047 nan 8.210 nan 0.000 0.488 201 P HA 0.157 nan 4.420 nan 0.000 0.228 201 P C -0.519 176.746 177.300 -0.058 0.000 1.748 201 P CA 0.204 63.276 63.100 -0.048 0.000 0.909 201 P CB -0.602 31.061 31.700 -0.062 0.000 1.882 202 I N -2.572 117.973 120.570 -0.042 0.000 2.957 202 I HA 0.677 4.846 4.170 -0.001 0.000 0.310 202 I C -1.068 175.026 176.117 -0.039 0.000 1.063 202 I CA -1.463 59.815 61.300 -0.037 0.000 1.033 202 I CB 2.448 40.437 38.000 -0.018 0.000 1.230 202 I HN -0.275 nan 8.210 nan 0.000 0.447 203 N N 2.496 121.178 118.700 -0.029 0.000 2.500 203 N HA 0.401 5.140 4.740 -0.001 0.000 0.291 203 N C -1.458 174.040 175.510 -0.020 0.000 1.092 203 N CA -0.454 52.578 53.050 -0.030 0.000 0.890 203 N CB 2.272 40.746 38.487 -0.022 0.000 1.466 203 N HN 0.531 nan 8.380 nan 0.000 0.507 204 V N 3.992 123.881 119.914 -0.042 0.000 2.364 204 V HA 0.036 4.155 4.120 -0.001 0.000 0.252 204 V C 1.507 177.592 176.094 -0.015 0.000 1.075 204 V CA -0.146 62.135 62.300 -0.031 0.000 1.033 204 V CB 0.132 31.912 31.823 -0.071 0.000 1.116 204 V HN 0.656 nan 8.190 nan 0.000 0.488 205 V N 1.709 121.629 119.914 0.010 0.000 2.992 205 V HA 0.600 4.720 4.120 -0.001 0.000 0.250 205 V C 0.850 176.947 176.094 0.005 0.000 1.090 205 V CA 0.792 63.095 62.300 0.004 0.000 1.101 205 V CB -0.135 31.699 31.823 0.018 0.000 0.743 205 V HN 0.797 nan 8.190 nan 0.000 0.468 206 A N 0.305 123.144 122.820 0.032 0.000 2.488 206 A HA 0.794 5.113 4.320 -0.001 0.000 0.298 206 A C -1.423 176.208 177.584 0.079 0.000 1.044 206 A CA -0.433 51.627 52.037 0.038 0.000 0.693 206 A CB 1.998 21.014 19.000 0.025 0.000 1.272 206 A HN 0.455 nan 8.150 nan 0.000 0.402 207 L N 4.032 125.283 121.223 0.047 0.000 2.349 207 L HA 0.856 5.195 4.340 -0.001 0.000 0.278 207 L C -0.741 176.130 176.870 0.002 0.000 0.996 207 L CA -0.700 54.148 54.840 0.013 0.000 0.825 207 L CB 0.969 42.997 42.059 -0.052 0.000 1.243 207 L HN 0.785 nan 8.230 nan 0.000 0.412 208 I N 1.479 122.043 120.570 -0.010 0.000 3.170 208 I HA 0.582 4.751 4.170 -0.001 0.000 0.312 208 I C -1.083 175.023 176.117 -0.018 0.000 1.085 208 I CA -0.846 60.450 61.300 -0.006 0.000 0.999 208 I CB 1.973 39.968 38.000 -0.008 0.000 1.233 208 I HN 0.561 nan 8.210 nan 0.000 0.467 209 N N 2.069 120.751 118.700 -0.030 0.000 2.430 209 N HA 0.081 4.820 4.740 -0.001 0.000 0.292 209 N C 0.294 175.771 175.510 -0.055 0.000 1.051 209 N CA -0.223 52.797 53.050 -0.050 0.000 0.917 209 N CB 1.608 40.059 38.487 -0.060 0.000 1.164 209 N HN 0.871 nan 8.380 nan 0.000 0.484 210 D N 2.461 122.825 120.400 -0.060 0.000 2.228 210 D HA -0.180 4.460 4.640 -0.001 0.000 0.203 210 D C 0.996 177.267 176.300 -0.047 0.000 0.988 210 D CA 1.707 55.679 54.000 -0.046 0.000 0.864 210 D CB -0.504 40.268 40.800 -0.047 0.000 0.928 210 D HN 0.542 nan 8.370 nan 0.000 0.469 211 T N -0.214 114.303 114.554 -0.061 0.000 2.857 211 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 211 T C 1.974 176.635 174.700 -0.065 0.000 1.048 211 T CA 1.792 63.855 62.100 -0.061 0.000 1.139 211 T CB -0.589 68.231 68.868 -0.080 0.000 0.874 211 T HN 0.271 nan 8.240 nan 0.000 0.455 212 T N 1.486 115.992 114.554 -0.081 0.000 2.746 212 T HA -0.049 4.300 4.350 -0.001 0.000 0.267 212 T C 2.331 176.987 174.700 -0.073 0.000 1.039 212 T CA 1.291 63.329 62.100 -0.103 0.000 1.142 212 T CB -0.826 67.976 68.868 -0.110 0.000 0.866 212 T HN 0.520 nan 8.240 nan 0.000 0.444 213 G N 0.939 109.709 108.800 -0.051 0.000 2.422 213 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.218 213 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.218 213 G C 1.695 176.581 174.900 -0.024 0.000 1.140 213 G CA 1.212 46.290 45.100 -0.037 0.000 0.775 213 G HN 0.440 nan 8.290 nan 0.000 0.545 214 T N 1.047 115.589 114.554 -0.020 0.000 2.746 214 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 214 T C 2.239 176.949 174.700 0.017 0.000 1.039 214 T CA 1.176 63.274 62.100 -0.004 0.000 1.142 214 T CB -0.190 68.670 68.868 -0.013 0.000 0.866 214 T HN 0.165 nan 8.240 nan 0.000 0.444 215 L N 1.239 122.468 121.223 0.009 0.000 2.017 215 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 215 L C 2.351 179.281 176.870 0.099 0.000 1.073 215 L CA 1.684 56.549 54.840 0.042 0.000 0.745 215 L CB -0.668 41.379 42.059 -0.019 0.000 0.894 215 L HN 0.071 nan 8.230 nan 0.000 0.432 216 V N -0.107 119.849 119.914 0.070 0.000 2.488 216 V HA -0.120 4.000 4.120 -0.001 0.000 0.246 216 V C 2.743 178.911 176.094 0.122 0.000 1.046 216 V CA 1.307 63.682 62.300 0.125 0.000 1.053 216 V CB -1.096 30.766 31.823 0.066 0.000 0.679 216 V HN 0.587 nan 8.190 nan 0.000 0.458 217 A N -0.150 122.705 122.820 0.059 0.000 1.898 217 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 217 A C 2.464 180.146 177.584 0.164 0.000 1.181 217 A CA 2.104 54.170 52.037 0.049 0.000 0.620 217 A CB -0.590 18.383 19.000 -0.045 0.000 0.819 217 A HN 0.499 nan 8.150 nan 0.000 0.442 218 S N -0.476 115.307 115.700 0.138 0.000 2.402 218 S HA -0.089 4.381 4.470 -0.001 0.000 0.229 218 S C 1.751 176.451 174.600 0.166 0.000 1.021 218 S CA 1.216 59.507 58.200 0.151 0.000 0.974 218 S CB -0.311 62.953 63.200 0.106 0.000 0.800 218 S HN 0.432 nan 8.310 nan 0.000 0.484 219 L N 0.730 122.061 121.223 0.181 0.000 2.201 219 L HA 0.040 4.379 4.340 -0.001 0.000 0.212 219 L C 1.872 178.868 176.870 0.209 0.000 1.105 219 L CA 1.471 56.415 54.840 0.173 0.000 0.775 219 L CB -0.829 41.364 42.059 0.223 0.000 0.913 219 L HN 0.371 nan 8.230 nan 0.000 0.440 220 Y N -0.201 120.186 120.300 0.145 0.000 2.293 220 Y HA -0.180 4.369 4.550 -0.001 0.000 0.291 220 Y C 2.373 178.450 175.900 0.296 0.000 1.137 220 Y CA 2.012 60.226 58.100 0.189 0.000 1.202 220 Y CB -0.211 38.330 38.460 0.135 0.000 0.990 220 Y HN 0.382 nan 8.280 nan 0.000 0.537 221 T N -3.647 111.050 114.554 0.238 0.000 3.039 221 T HA 0.080 4.430 4.350 -0.001 0.000 0.250 221 T C 0.258 174.948 174.700 -0.016 0.000 1.052 221 T CA 0.375 62.560 62.100 0.142 0.000 1.125 221 T CB 0.067 69.098 68.868 0.271 0.000 0.908 221 T HN 0.149 nan 8.240 nan 0.000 0.473 222 D N 2.127 122.540 120.400 0.022 0.000 2.454 222 D HA 0.376 5.015 4.640 -0.001 0.000 0.247 222 D C -2.340 173.919 176.300 -0.068 0.000 1.129 222 D CA -2.493 51.486 54.000 -0.035 0.000 0.877 222 D CB 2.151 42.994 40.800 0.072 0.000 1.082 222 D HN -0.061 nan 8.370 nan 0.000 0.537 223 P HA -0.036 nan 4.420 nan 0.000 0.228 223 P C 0.743 177.929 177.300 -0.190 0.000 1.151 223 P CA 0.854 63.862 63.100 -0.152 0.000 0.770 223 P CB 0.333 31.924 31.700 -0.182 0.000 0.786 224 Q N -1.487 118.175 119.800 -0.231 0.000 2.360 224 Q HA 0.077 4.416 4.340 -0.001 0.000 0.202 224 Q C -0.025 175.862 176.000 -0.189 0.000 0.915 224 Q CA 0.223 55.841 55.803 -0.309 0.000 0.943 224 Q CB -0.175 28.201 28.738 -0.604 0.000 1.064 224 Q HN 0.173 nan 8.270 nan 0.000 0.511 225 T N 1.446 115.955 114.554 -0.075 0.000 2.799 225 T HA 0.093 4.443 4.350 -0.001 0.000 0.296 225 T C 0.847 175.523 174.700 -0.039 0.000 0.947 225 T CA 0.049 62.156 62.100 0.012 0.000 1.141 225 T CB 0.741 69.653 68.868 0.074 0.000 0.891 225 T HN 0.009 nan 8.240 nan 0.000 0.533 226 K N 2.112 122.475 120.400 -0.062 0.000 2.402 226 K HA 0.336 4.655 4.320 -0.001 0.000 0.203 226 K C 0.134 176.798 176.600 0.107 0.000 1.077 226 K CA 0.086 56.291 56.287 -0.137 0.000 1.051 226 K CB 0.821 32.946 32.500 -0.624 0.000 0.907 226 K HN 0.600 nan 8.250 nan 0.000 0.554 227 M N -0.249 119.420 119.600 0.115 0.000 2.414 227 M HA 0.408 4.887 4.480 -0.001 0.000 0.287 227 M C -1.639 174.718 176.300 0.095 0.000 1.181 227 M CA -0.567 54.825 55.300 0.153 0.000 0.933 227 M CB 2.466 35.158 32.600 0.154 0.000 1.732 227 M HN 0.068 nan 8.290 nan 0.000 0.486 228 G N 4.266 113.115 108.800 0.081 0.000 2.478 228 G HA2 0.680 4.639 3.960 -0.001 0.000 0.317 228 G HA3 0.680 4.639 3.960 -0.001 0.000 0.317 228 G C -1.862 173.054 174.900 0.026 0.000 1.259 228 G CA -0.506 44.614 45.100 0.032 0.000 0.933 228 G HN 0.786 nan 8.290 nan 0.000 0.478 229 I N 2.307 122.877 120.570 0.000 0.000 2.689 229 I HA 0.541 4.711 4.170 -0.001 0.000 0.299 229 I C -1.103 175.006 176.117 -0.014 0.000 1.059 229 I CA -1.403 59.912 61.300 0.026 0.000 1.055 229 I CB 2.066 40.111 38.000 0.074 0.000 1.243 229 I HN 0.145 nan 8.210 nan 0.000 0.425 230 I N 8.041 128.623 120.570 0.020 0.000 2.410 230 I HA 0.330 4.499 4.170 -0.001 0.000 0.286 230 I C -0.704 175.445 176.117 0.054 0.000 1.009 230 I CA -0.445 60.863 61.300 0.013 0.000 1.111 230 I CB 1.397 39.396 38.000 -0.002 0.000 1.262 230 I HN 0.384 nan 8.210 nan 0.000 0.443 231 I N 6.098 126.692 120.570 0.040 0.000 2.460 231 I HA 0.586 4.755 4.170 -0.001 0.000 0.277 231 I C 0.703 176.824 176.117 0.006 0.000 1.057 231 I CA 0.156 61.478 61.300 0.037 0.000 1.179 231 I CB 1.354 39.365 38.000 0.019 0.000 1.329 231 I HN 0.669 nan 8.210 nan 0.000 0.478 232 G N 2.260 111.074 108.800 0.023 0.000 3.340 232 G HA2 0.264 4.223 3.960 -0.001 0.000 0.176 232 G HA3 0.264 4.223 3.960 -0.001 0.000 0.176 232 G C 0.851 175.777 174.900 0.043 0.000 1.103 232 G CA 0.450 45.565 45.100 0.025 0.000 0.779 232 G HN 0.346 nan 8.290 nan 0.000 0.673 233 T N -1.678 112.899 114.554 0.038 0.000 2.985 233 T HA 0.332 4.682 4.350 -0.001 0.000 0.266 233 T C 1.154 175.860 174.700 0.011 0.000 1.076 233 T CA 1.274 63.396 62.100 0.038 0.000 1.135 233 T CB -0.251 68.612 68.868 -0.008 0.000 0.890 233 T HN 0.805 nan 8.240 nan 0.000 0.480 234 G N -0.020 108.785 108.800 0.007 0.000 2.509 234 G HA2 0.614 4.573 3.960 -0.001 0.000 0.328 234 G HA3 0.614 4.573 3.960 -0.001 0.000 0.328 234 G C -1.679 173.255 174.900 0.056 0.000 1.194 234 G CA -0.631 44.483 45.100 0.023 0.000 0.967 234 G HN 0.283 nan 8.290 nan 0.000 0.488 235 V N 1.163 121.130 119.914 0.088 0.000 2.638 235 V HA 0.659 4.778 4.120 -0.001 0.000 0.306 235 V C -0.780 175.393 176.094 0.132 0.000 1.052 235 V CA -0.787 61.599 62.300 0.142 0.000 0.885 235 V CB 2.016 33.946 31.823 0.178 0.000 0.999 235 V HN 0.838 nan 8.190 nan 0.000 0.424 236 N N 2.160 120.900 118.700 0.068 0.000 2.745 236 N HA 0.719 5.458 4.740 -0.001 0.000 0.256 236 N C -0.804 174.548 175.510 -0.263 0.000 1.268 236 N CA 0.115 53.042 53.050 -0.206 0.000 0.887 236 N CB 2.473 40.870 38.487 -0.149 0.000 1.575 236 N HN 0.891 nan 8.380 nan 0.000 0.496 237 G N -0.354 108.083 108.800 -0.604 0.000 2.612 237 G HA2 0.868 4.827 3.960 -0.001 0.000 0.298 237 G HA3 0.868 4.827 3.960 -0.001 0.000 0.298 237 G C -1.722 173.108 174.900 -0.117 0.000 1.336 237 G CA -0.362 44.605 45.100 -0.223 0.000 0.953 237 G HN 0.655 nan 8.290 nan 0.000 0.482 238 A N 0.560 123.398 122.820 0.030 0.000 2.455 238 A HA 0.891 5.210 4.320 -0.001 0.000 0.300 238 A C -1.185 176.497 177.584 0.164 0.000 1.040 238 A CA -0.758 51.310 52.037 0.052 0.000 0.697 238 A CB 1.107 20.066 19.000 -0.068 0.000 1.265 238 A HN 1.880 nan 8.150 nan 0.000 0.407 239 Y N -0.628 119.645 120.300 -0.045 0.000 2.644 239 Y HA 0.783 5.332 4.550 -0.001 0.000 0.338 239 Y C -1.590 174.297 175.900 -0.022 0.000 1.119 239 Y CA -1.602 56.521 58.100 0.038 0.000 1.060 239 Y CB 1.020 39.566 38.460 0.143 0.000 1.294 239 Y HN 0.517 nan 8.280 nan 0.000 0.472 240 Y N 2.354 122.675 120.300 0.036 0.000 2.365 240 Y HA 0.246 4.795 4.550 -0.001 0.000 0.340 240 Y C 0.343 176.200 175.900 -0.071 0.000 1.016 240 Y CA 0.099 58.162 58.100 -0.061 0.000 1.196 240 Y CB 0.657 39.238 38.460 0.202 0.000 1.167 240 Y HN 0.694 nan 8.280 nan 0.000 0.509 241 D N 1.231 121.530 120.400 -0.168 0.000 2.569 241 D HA 0.431 5.071 4.640 -0.001 0.000 0.266 241 D C -1.230 175.095 176.300 0.043 0.000 1.164 241 D CA -0.412 53.579 54.000 -0.015 0.000 1.071 241 D CB 2.331 43.046 40.800 -0.142 0.000 1.183 241 D HN 0.340 nan 8.370 nan 0.000 0.613 242 V N 1.230 121.171 119.914 0.044 0.000 2.581 242 V HA 0.146 4.265 4.120 -0.001 0.000 0.303 242 V C 1.339 177.429 176.094 -0.008 0.000 1.041 242 V CA -0.464 61.852 62.300 0.028 0.000 0.907 242 V CB 1.751 33.603 31.823 0.049 0.000 0.994 242 V HN 0.499 nan 8.190 nan 0.000 0.442 243 V N 4.674 124.578 119.914 -0.018 0.000 2.392 243 V HA -0.168 3.951 4.120 -0.001 0.000 0.249 243 V C 2.479 178.566 176.094 -0.013 0.000 1.059 243 V CA 2.724 65.007 62.300 -0.028 0.000 1.051 243 V CB -0.327 31.486 31.823 -0.017 0.000 0.658 243 V HN 1.130 nan 8.190 nan 0.000 0.455 244 S N 0.145 115.845 115.700 0.000 0.000 2.507 244 S HA -0.050 4.419 4.470 -0.001 0.000 0.235 244 S C 1.818 176.420 174.600 0.004 0.000 0.988 244 S CA 1.137 59.339 58.200 0.005 0.000 0.944 244 S CB -0.297 62.908 63.200 0.010 0.000 0.762 244 S HN 0.577 nan 8.310 nan 0.000 0.526 245 G N 1.090 109.892 108.800 0.004 0.000 2.744 245 G HA2 0.265 4.224 3.960 -0.001 0.000 0.211 245 G HA3 0.265 4.224 3.960 -0.001 0.000 0.211 245 G C 0.487 175.386 174.900 -0.001 0.000 1.146 245 G CA -0.282 44.822 45.100 0.008 0.000 0.787 245 G HN 0.523 nan 8.290 nan 0.000 0.534 246 I N 1.750 122.309 120.570 -0.017 0.000 2.281 246 I HA 0.227 4.397 4.170 -0.001 0.000 0.293 246 I C 0.914 177.020 176.117 -0.019 0.000 1.085 246 I CA -0.370 60.911 61.300 -0.031 0.000 1.257 246 I CB 0.785 38.741 38.000 -0.074 0.000 1.430 246 I HN 0.190 nan 8.210 nan 0.000 0.489 247 E N 5.884 126.078 120.200 -0.010 0.000 2.152 247 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 247 E C 1.686 178.286 176.600 -0.001 0.000 0.983 247 E CA 0.880 57.278 56.400 -0.003 0.000 0.818 247 E CB 0.397 30.097 29.700 -0.001 0.000 0.758 247 E HN 0.668 nan 8.360 nan 0.000 0.467 248 K N 0.020 120.417 120.400 -0.005 0.000 2.525 248 K HA -0.026 4.293 4.320 -0.001 0.000 0.192 248 K C 1.389 177.995 176.600 0.011 0.000 1.029 248 K CA 0.560 56.849 56.287 0.002 0.000 1.029 248 K CB 0.161 32.660 32.500 -0.001 0.000 0.814 248 K HN 0.168 nan 8.250 nan 0.000 0.503 249 L N 1.119 122.345 121.223 0.005 0.000 2.808 249 L HA 0.215 4.554 4.340 -0.001 0.000 0.246 249 L C 0.257 177.149 176.870 0.037 0.000 1.153 249 L CA -0.347 54.512 54.840 0.031 0.000 0.956 249 L CB 0.390 42.452 42.059 0.004 0.000 1.270 249 L HN 0.254 nan 8.230 nan 0.000 0.528 250 E N 0.930 121.143 120.200 0.023 0.000 2.299 250 E HA 0.218 4.567 4.350 -0.001 0.000 0.272 250 E C 0.952 177.567 176.600 0.025 0.000 1.043 250 E CA 0.679 57.092 56.400 0.021 0.000 0.895 250 E CB 0.471 30.179 29.700 0.013 0.000 1.011 250 E HN 0.317 nan 8.360 nan 0.000 0.432 251 G N 3.923 112.740 108.800 0.027 0.000 2.136 251 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.242 251 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.242 251 G C 0.461 175.379 174.900 0.031 0.000 0.989 251 G CA 0.389 45.503 45.100 0.024 0.000 0.682 251 G HN 0.583 nan 8.290 nan 0.000 0.522 252 L N -1.401 119.850 121.223 0.047 0.000 2.948 252 L HA 0.381 4.720 4.340 -0.001 0.000 0.259 252 L C 0.678 177.592 176.870 0.073 0.000 1.136 252 L CA -0.377 54.498 54.840 0.058 0.000 0.959 252 L CB 0.143 42.250 42.059 0.080 0.000 1.370 252 L HN 0.094 nan 8.230 nan 0.000 0.552 253 L N 1.439 122.713 121.223 0.085 0.000 2.397 253 L HA 0.317 4.656 4.340 -0.001 0.000 0.271 253 L C -1.862 175.039 176.870 0.051 0.000 1.148 253 L CA -1.522 53.375 54.840 0.096 0.000 0.825 253 L CB -0.330 41.792 42.059 0.106 0.000 1.117 253 L HN -0.204 nan 8.230 nan 0.000 0.456 254 P HA 0.151 nan 4.420 nan 0.000 0.273 254 P C 0.450 177.762 177.300 0.021 0.000 1.250 254 P CA -0.412 62.698 63.100 0.017 0.000 0.793 254 P CB 0.598 32.300 31.700 0.002 0.000 1.011 255 E N 0.488 120.696 120.200 0.012 0.000 2.118 255 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 255 E C 1.201 177.809 176.600 0.014 0.000 0.992 255 E CA 1.531 57.939 56.400 0.012 0.000 0.804 255 E CB -0.286 29.418 29.700 0.007 0.000 0.741 255 E HN 0.601 nan 8.360 nan 0.000 0.458 256 D N 0.649 121.057 120.400 0.013 0.000 2.269 256 D HA -0.123 4.516 4.640 -0.001 0.000 0.208 256 D C 0.709 177.020 176.300 0.020 0.000 0.963 256 D CA 0.577 54.585 54.000 0.013 0.000 0.864 256 D CB -0.257 40.548 40.800 0.009 0.000 0.936 256 D HN 0.173 nan 8.370 nan 0.000 0.505 257 I N 1.460 122.048 120.570 0.030 0.000 2.256 257 I HA 0.334 4.503 4.170 -0.001 0.000 0.294 257 I C 1.196 177.332 176.117 0.032 0.000 1.127 257 I CA -0.713 60.612 61.300 0.041 0.000 1.247 257 I CB 0.754 38.800 38.000 0.077 0.000 1.460 257 I HN -0.068 nan 8.210 nan 0.000 0.511 258 G N 6.044 114.856 108.800 0.021 0.000 2.651 258 G HA2 0.227 4.186 3.960 -0.001 0.000 0.260 258 G HA3 0.227 4.186 3.960 -0.001 0.000 0.260 258 G C -1.806 173.103 174.900 0.015 0.000 1.216 258 G CA -0.958 44.152 45.100 0.017 0.000 0.913 258 G HN 0.371 nan 8.290 nan 0.000 0.535 259 P HA 0.062 nan 4.420 nan 0.000 0.230 259 P C 0.271 177.578 177.300 0.012 0.000 1.158 259 P CA 1.009 64.116 63.100 0.012 0.000 0.769 259 P CB 0.328 32.035 31.700 0.012 0.000 0.807 260 D N -1.806 118.601 120.400 0.013 0.000 2.395 260 D HA 0.011 4.651 4.640 -0.001 0.000 0.213 260 D C 0.191 176.496 176.300 0.008 0.000 1.110 260 D CA 0.051 54.061 54.000 0.017 0.000 0.835 260 D CB -0.031 40.781 40.800 0.021 0.000 0.965 260 D HN 0.066 nan 8.370 nan 0.000 0.505 261 S N 1.581 117.278 115.700 -0.004 0.000 2.528 261 S HA 0.320 4.790 4.470 -0.001 0.000 0.277 261 S C -2.385 172.188 174.600 -0.044 0.000 1.297 261 S CA -1.332 56.851 58.200 -0.028 0.000 1.052 261 S CB 1.102 64.293 63.200 -0.015 0.000 0.917 261 S HN -0.116 nan 8.310 nan 0.000 0.492 262 P HA 0.319 nan 4.420 nan 0.000 0.275 262 P C -0.911 176.373 177.300 -0.027 0.000 1.228 262 P CA -0.565 62.484 63.100 -0.085 0.000 0.786 262 P CB 0.651 32.135 31.700 -0.359 0.000 0.927 263 M N 2.579 122.173 119.600 -0.009 0.000 2.259 263 M HA 0.572 5.051 4.480 -0.001 0.000 0.304 263 M C -1.037 175.121 176.300 -0.237 0.000 1.019 263 M CA -0.869 54.358 55.300 -0.123 0.000 0.922 263 M CB 1.666 34.133 32.600 -0.220 0.000 1.600 263 M HN 0.403 nan 8.290 nan 0.000 0.433 264 A N 5.670 128.263 122.820 -0.379 0.000 2.409 264 A HA 0.655 4.974 4.320 -0.001 0.000 0.262 264 A C -0.742 176.544 177.584 -0.497 0.000 1.113 264 A CA -0.349 51.305 52.037 -0.638 0.000 0.790 264 A CB -0.068 18.512 19.000 -0.700 0.000 1.046 264 A HN 0.748 nan 8.150 nan 0.000 0.496 265 I N 2.961 123.212 120.570 -0.530 0.000 2.382 265 I HA 0.155 4.324 4.170 -0.001 0.000 0.286 265 I C -0.076 175.903 176.117 -0.231 0.000 1.002 265 I CA -0.707 60.355 61.300 -0.397 0.000 1.135 265 I CB 1.213 38.930 38.000 -0.471 0.000 1.288 265 I HN 0.732 nan 8.210 nan 0.000 0.448 266 N N 5.044 123.636 118.700 -0.179 0.000 2.421 266 N HA 0.086 4.825 4.740 -0.001 0.000 0.260 266 N C 0.911 176.374 175.510 -0.079 0.000 1.173 266 N CA 0.007 52.984 53.050 -0.121 0.000 0.960 266 N CB 0.541 38.964 38.487 -0.108 0.000 1.273 266 N HN 0.563 nan 8.380 nan 0.000 0.497 267 C N 1.890 121.153 119.300 -0.061 0.000 2.413 267 C HA -0.049 4.410 4.460 -0.001 0.000 0.277 267 C C 0.779 175.750 174.990 -0.032 0.000 1.228 267 C CA 0.280 59.294 59.018 -0.008 0.000 1.731 267 C CB -0.913 26.824 27.740 -0.005 0.000 2.042 267 C HN 0.781 nan 8.230 nan 0.000 0.468 268 E N -0.455 119.661 120.200 -0.139 0.000 2.389 268 E HA -0.222 4.128 4.350 -0.001 0.000 0.243 268 E C 0.041 176.693 176.600 0.087 0.000 1.154 268 E CA 0.765 57.132 56.400 -0.056 0.000 0.723 268 E CB -1.827 27.869 29.700 -0.006 0.000 1.261 268 E HN 0.976 nan 8.360 nan 0.000 0.390 269 Y N -1.996 118.418 120.300 0.191 0.000 2.553 269 Y HA 0.386 4.935 4.550 -0.001 0.000 0.303 269 Y C 1.834 177.951 175.900 0.361 0.000 1.194 269 Y CA 0.091 58.330 58.100 0.231 0.000 1.305 269 Y CB -0.858 37.757 38.460 0.258 0.000 1.045 269 Y HN 0.019 nan 8.280 nan 0.000 0.514 270 G N 0.590 109.762 108.800 0.619 0.000 2.527 270 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.219 270 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.219 270 G C 1.416 176.558 174.900 0.404 0.000 1.117 270 G CA 1.059 46.483 45.100 0.539 0.000 0.759 270 G HN 0.558 nan 8.290 nan 0.000 0.556 271 S N -0.675 115.214 115.700 0.314 0.000 2.572 271 S HA 0.322 4.791 4.470 -0.001 0.000 0.228 271 S C 0.415 175.096 174.600 0.136 0.000 0.963 271 S CA -0.911 57.398 58.200 0.182 0.000 0.939 271 S CB -0.246 63.022 63.200 0.113 0.000 0.804 271 S HN 0.171 nan 8.310 nan 0.000 0.480 272 F N 3.918 123.876 119.950 0.014 0.000 2.571 272 F HA 0.280 4.806 4.527 -0.002 0.000 0.384 272 F C 0.672 176.370 175.800 -0.171 0.000 1.058 272 F CA 0.004 57.853 58.000 -0.253 0.000 1.200 272 F CB -0.369 38.139 39.000 -0.820 0.000 1.077 272 F HN 0.375 nan 8.300 nan 0.000 0.558 273 D N 4.015 123.906 120.400 -0.849 0.000 2.739 273 D HA -0.251 4.388 4.640 -0.001 0.000 0.240 273 D C 0.374 176.382 176.300 -0.487 0.000 1.114 273 D CA 0.772 54.304 54.000 -0.779 0.000 0.695 273 D CB -1.294 38.854 40.800 -1.088 0.000 1.078 273 D HN 0.694 nan 8.370 nan 0.000 0.434 274 N N 0.220 118.687 118.700 -0.388 0.000 2.520 274 N HA -0.080 4.660 4.740 -0.001 0.000 0.185 274 N C 1.134 176.186 175.510 -0.764 0.000 1.068 274 N CA 0.915 53.686 53.050 -0.466 0.000 0.911 274 N CB 0.070 38.424 38.487 -0.222 0.000 0.961 274 N HN 0.642 nan 8.380 nan 0.000 0.446 275 E N -0.343 119.539 120.200 -0.530 0.000 2.435 275 E HA -0.012 4.337 4.350 -0.001 0.000 0.195 275 E C -0.648 175.761 176.600 -0.319 0.000 1.029 275 E CA 0.012 56.192 56.400 -0.366 0.000 0.865 275 E CB -0.144 29.437 29.700 -0.198 0.000 0.833 275 E HN 0.471 nan 8.360 nan 0.000 0.510 276 H N -0.858 118.114 119.070 -0.162 0.000 2.794 276 H HA -0.147 4.408 4.556 -0.001 0.000 0.334 276 H C 0.209 175.438 175.328 -0.166 0.000 1.154 276 H CA 0.116 56.069 56.048 -0.157 0.000 1.129 276 H CB -1.655 28.043 29.762 -0.106 0.000 1.600 276 H HN 0.172 nan 8.280 nan 0.000 0.410 277 L N -0.259 120.864 121.223 -0.166 0.000 2.766 277 L HA 0.144 4.483 4.340 -0.001 0.000 0.241 277 L C 1.417 178.145 176.870 -0.237 0.000 1.080 277 L CA 0.279 54.999 54.840 -0.199 0.000 0.909 277 L CB 0.601 42.503 42.059 -0.262 0.000 1.277 277 L HN 0.309 nan 8.230 nan 0.000 0.510 278 V N -1.492 118.251 119.914 -0.285 0.000 3.137 278 V HA 0.160 4.279 4.120 -0.001 0.000 0.236 278 V C 0.911 176.946 176.094 -0.100 0.000 1.260 278 V CA -0.275 61.891 62.300 -0.224 0.000 1.244 278 V CB 0.462 32.101 31.823 -0.307 0.000 1.016 278 V HN 0.032 nan 8.190 nan 0.000 0.477 279 L N 4.275 125.443 121.223 -0.092 0.000 2.462 279 L HA 0.202 4.541 4.340 -0.001 0.000 0.272 279 L C -1.861 175.010 176.870 0.002 0.000 1.166 279 L CA -1.052 53.793 54.840 0.008 0.000 0.880 279 L CB 0.289 42.374 42.059 0.044 0.000 1.142 279 L HN 0.187 nan 8.230 nan 0.000 0.473 280 P HA 0.118 nan 4.420 nan 0.000 0.241 280 P C -0.596 176.685 177.300 -0.032 0.000 1.760 280 P CA -0.175 62.916 63.100 -0.016 0.000 1.081 280 P CB -0.054 31.643 31.700 -0.005 0.000 1.975 281 R N 1.028 121.500 120.500 -0.046 0.000 2.340 281 R HA 0.305 4.645 4.340 -0.001 0.000 0.300 281 R C 1.336 177.575 176.300 -0.102 0.000 1.069 281 R CA -0.112 55.951 56.100 -0.061 0.000 0.984 281 R CB 0.472 30.723 30.300 -0.080 0.000 1.003 281 R HN 0.353 nan 8.270 nan 0.000 0.459 282 T N -1.226 113.262 114.554 -0.109 0.000 2.849 282 T HA 0.137 4.486 4.350 -0.001 0.000 0.276 282 T C 1.157 175.757 174.700 -0.168 0.000 0.971 282 T CA -0.870 61.135 62.100 -0.159 0.000 0.949 282 T CB 1.050 69.813 68.868 -0.176 0.000 1.093 282 T HN 0.670 nan 8.240 nan 0.000 0.545 283 K N -0.464 119.757 120.400 -0.299 0.000 2.283 283 K HA -0.115 4.204 4.320 -0.001 0.000 0.202 283 K C 1.416 177.834 176.600 -0.304 0.000 1.048 283 K CA 1.230 57.315 56.287 -0.336 0.000 0.948 283 K CB -0.586 31.660 32.500 -0.422 0.000 0.742 283 K HN 0.646 nan 8.250 nan 0.000 0.458 284 Y N 2.473 122.764 120.300 -0.016 0.000 2.263 284 Y HA -0.064 4.485 4.550 -0.001 0.000 0.292 284 Y C 1.911 177.823 175.900 0.019 0.000 1.130 284 Y CA 0.907 59.023 58.100 0.027 0.000 1.179 284 Y CB -0.294 38.225 38.460 0.097 0.000 0.998 284 Y HN 0.128 nan 8.280 nan 0.000 0.532 285 D N -0.191 120.287 120.400 0.131 0.000 2.117 285 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 285 D C 2.286 178.581 176.300 -0.008 0.000 0.982 285 D CA 1.481 55.513 54.000 0.055 0.000 0.828 285 D CB -0.250 40.564 40.800 0.022 0.000 0.967 285 D HN 0.201 nan 8.370 nan 0.000 0.464 286 V N 1.723 121.606 119.914 -0.052 0.000 2.392 286 V HA -0.224 3.895 4.120 -0.001 0.000 0.249 286 V C 2.536 178.606 176.094 -0.040 0.000 1.059 286 V CA 1.148 63.396 62.300 -0.086 0.000 1.051 286 V CB -0.371 31.378 31.823 -0.123 0.000 0.658 286 V HN 0.168 nan 8.190 nan 0.000 0.455 287 I N -0.553 120.011 120.570 -0.011 0.000 2.252 287 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 287 I C 2.278 178.426 176.117 0.052 0.000 1.102 287 I CA 1.644 62.957 61.300 0.021 0.000 1.385 287 I CB -0.308 37.716 38.000 0.040 0.000 1.064 287 I HN 0.218 nan 8.210 nan 0.000 0.414 288 I N 0.507 121.115 120.570 0.063 0.000 2.208 288 I HA -0.343 3.826 4.170 -0.001 0.000 0.245 288 I C 2.401 178.576 176.117 0.096 0.000 1.097 288 I CA 1.517 62.876 61.300 0.099 0.000 1.363 288 I CB -0.432 37.622 38.000 0.090 0.000 1.051 288 I HN 0.338 nan 8.210 nan 0.000 0.413 289 D N 0.835 121.253 120.400 0.031 0.000 2.097 289 D HA -0.201 4.438 4.640 -0.001 0.000 0.195 289 D C 1.985 178.315 176.300 0.051 0.000 0.989 289 D CA 1.395 55.411 54.000 0.026 0.000 0.827 289 D CB 0.025 40.816 40.800 -0.015 0.000 0.966 289 D HN 0.384 nan 8.370 nan 0.000 0.456 290 E N -0.036 120.185 120.200 0.035 0.000 2.268 290 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 290 E C 1.394 178.034 176.600 0.065 0.000 0.995 290 E CA 0.589 57.012 56.400 0.039 0.000 0.836 290 E CB 0.124 29.834 29.700 0.017 0.000 0.763 290 E HN 0.464 nan 8.360 nan 0.000 0.491 291 E N 0.589 120.845 120.200 0.094 0.000 2.481 291 E HA 0.022 4.371 4.350 -0.001 0.000 0.198 291 E C 0.387 177.090 176.600 0.172 0.000 1.027 291 E CA -0.178 56.296 56.400 0.123 0.000 0.900 291 E CB 0.684 30.462 29.700 0.130 0.000 0.993 291 E HN 0.043 nan 8.360 nan 0.000 0.482 292 S N 1.052 116.856 115.700 0.174 0.000 2.600 292 S HA 0.114 4.584 4.470 -0.001 0.000 0.265 292 S C -1.727 172.952 174.600 0.132 0.000 1.325 292 S CA -1.117 57.202 58.200 0.198 0.000 1.002 292 S CB 0.959 64.275 63.200 0.194 0.000 0.921 292 S HN -0.219 nan 8.310 nan 0.000 0.554 293 P HA 0.037 nan 4.420 nan 0.000 0.220 293 P C 0.409 177.751 177.300 0.071 0.000 1.148 293 P CA 1.021 64.166 63.100 0.076 0.000 0.803 293 P CB 0.077 31.809 31.700 0.053 0.000 0.782 294 R N -0.661 119.886 120.500 0.080 0.000 2.585 294 R HA 0.307 4.646 4.340 -0.001 0.000 0.278 294 R C -2.749 173.594 176.300 0.072 0.000 1.663 294 R CA -2.035 54.107 56.100 0.069 0.000 1.592 294 R CB 0.695 31.034 30.300 0.066 0.000 1.200 294 R HN -0.021 nan 8.270 nan 0.000 0.611 295 P HA 0.143 nan 4.420 nan 0.000 0.268 295 P C 0.532 177.873 177.300 0.069 0.000 1.204 295 P CA 0.725 63.865 63.100 0.067 0.000 0.768 295 P CB 1.250 32.984 31.700 0.058 0.000 0.842 296 G N 0.768 109.623 108.800 0.091 0.000 2.217 296 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.246 296 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.246 296 G C 0.054 174.999 174.900 0.075 0.000 0.990 296 G CA -0.257 44.913 45.100 0.117 0.000 0.627 296 G HN 0.543 nan 8.290 nan 0.000 0.522 297 Q N -0.259 119.580 119.800 0.066 0.000 2.297 297 Q HA 0.604 4.943 4.340 -0.001 0.000 0.269 297 Q C 0.400 176.438 176.000 0.062 0.000 1.051 297 Q CA -0.622 55.211 55.803 0.050 0.000 0.869 297 Q CB 1.005 29.774 28.738 0.051 0.000 1.346 297 Q HN 0.355 nan 8.270 nan 0.000 0.457 298 Q N -0.561 119.280 119.800 0.068 0.000 2.460 298 Q HA -0.237 4.102 4.340 -0.001 0.000 0.311 298 Q C 0.481 176.535 176.000 0.090 0.000 1.396 298 Q CA 0.854 56.715 55.803 0.095 0.000 0.838 298 Q CB -2.128 26.669 28.738 0.098 0.000 1.140 298 Q HN 0.847 nan 8.270 nan 0.000 0.415 299 A N -0.126 122.749 122.820 0.091 0.000 1.873 299 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 299 A C 1.531 179.206 177.584 0.151 0.000 1.186 299 A CA 1.428 53.523 52.037 0.097 0.000 0.616 299 A CB -0.455 18.567 19.000 0.037 0.000 0.823 299 A HN 0.436 nan 8.150 nan 0.000 0.442 300 F N 0.711 120.698 119.950 0.061 0.000 2.293 300 F HA -0.040 4.486 4.527 -0.002 0.000 0.300 300 F C 2.057 177.955 175.800 0.163 0.000 1.086 300 F CA 1.682 59.767 58.000 0.142 0.000 1.375 300 F CB -0.185 38.966 39.000 0.251 0.000 1.045 300 F HN 0.439 nan 8.300 nan 0.000 0.516 301 E N 0.222 120.475 120.200 0.088 0.000 2.046 301 E HA -0.204 4.145 4.350 -0.001 0.000 0.190 301 E C 2.117 178.710 176.600 -0.013 0.000 0.982 301 E CA 1.124 57.540 56.400 0.028 0.000 0.800 301 E CB -0.032 29.755 29.700 0.144 0.000 0.756 301 E HN 0.360 nan 8.360 nan 0.000 0.449 302 K N -0.225 120.104 120.400 -0.118 0.000 2.152 302 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 302 K C 1.950 178.438 176.600 -0.188 0.000 1.048 302 K CA 1.218 57.248 56.287 -0.429 0.000 0.933 302 K CB 0.021 32.226 32.500 -0.491 0.000 0.721 302 K HN 0.216 nan 8.250 nan 0.000 0.447 303 M N 0.047 119.594 119.600 -0.087 0.000 2.506 303 M HA -0.031 4.448 4.480 -0.001 0.000 0.260 303 M C 1.817 178.090 176.300 -0.045 0.000 1.104 303 M CA 1.334 56.619 55.300 -0.025 0.000 1.112 303 M CB -0.336 32.283 32.600 0.032 0.000 1.401 303 M HN 0.260 nan 8.290 nan 0.000 0.473 304 T N -4.706 109.771 114.554 -0.128 0.000 2.989 304 T HA 0.128 4.477 4.350 -0.001 0.000 0.250 304 T C 1.030 175.738 174.700 0.013 0.000 0.981 304 T CA 0.059 62.085 62.100 -0.123 0.000 0.980 304 T CB 0.042 68.669 68.868 -0.400 0.000 1.133 304 T HN 0.181 nan 8.240 nan 0.000 0.489 305 S N 0.868 116.627 115.700 0.099 0.000 2.563 305 S HA 0.407 4.877 4.470 -0.001 0.000 0.284 305 S C 1.706 176.423 174.600 0.195 0.000 1.331 305 S CA 0.120 58.435 58.200 0.191 0.000 1.047 305 S CB 0.496 63.908 63.200 0.353 0.000 0.859 305 S HN 0.527 nan 8.310 nan 0.000 0.514 306 G N 2.415 111.286 108.800 0.120 0.000 2.534 306 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.217 306 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.217 306 G C 1.005 175.976 174.900 0.119 0.000 1.128 306 G CA 0.417 45.567 45.100 0.085 0.000 0.784 306 G HN 0.890 nan 8.290 nan 0.000 0.542 307 Y N 0.295 120.573 120.300 -0.036 0.000 2.403 307 Y HA -0.060 4.489 4.550 -0.001 0.000 0.291 307 Y C 1.693 177.470 175.900 -0.205 0.000 1.143 307 Y CA 1.123 59.105 58.100 -0.196 0.000 1.257 307 Y CB 0.118 38.323 38.460 -0.426 0.000 0.984 307 Y HN 0.315 nan 8.280 nan 0.000 0.550 308 Y N -1.731 118.673 120.300 0.174 0.000 2.444 308 Y HA 0.104 4.653 4.550 -0.002 0.000 0.249 308 Y C 1.829 177.749 175.900 0.034 0.000 1.134 308 Y CA -0.120 58.060 58.100 0.133 0.000 1.261 308 Y CB 0.053 38.630 38.460 0.195 0.000 1.143 308 Y HN -0.013 nan 8.280 nan 0.000 0.523 309 L N -0.625 120.684 121.223 0.144 0.000 2.046 309 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 309 L C 2.543 179.435 176.870 0.037 0.000 1.077 309 L CA 1.630 56.521 54.840 0.085 0.000 0.747 309 L CB -0.881 41.225 42.059 0.078 0.000 0.896 309 L HN 0.367 nan 8.230 nan 0.000 0.432 310 G N -0.527 108.277 108.800 0.006 0.000 2.422 310 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 310 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 310 G C 1.484 176.297 174.900 -0.146 0.000 1.140 310 G CA 0.663 45.727 45.100 -0.059 0.000 0.775 310 G HN 0.319 nan 8.290 nan 0.000 0.545 311 E N 0.617 120.718 120.200 -0.164 0.000 2.107 311 E HA 0.001 4.350 4.350 -0.001 0.000 0.191 311 E C 2.372 178.891 176.600 -0.136 0.000 0.982 311 E CA 0.465 56.705 56.400 -0.266 0.000 0.809 311 E CB -0.308 29.095 29.700 -0.496 0.000 0.756 311 E HN 0.495 nan 8.360 nan 0.000 0.459 312 I N 0.087 120.633 120.570 -0.040 0.000 2.127 312 I HA -0.330 3.839 4.170 -0.001 0.000 0.241 312 I C 2.531 178.593 176.117 -0.092 0.000 1.075 312 I CA 1.411 62.709 61.300 -0.004 0.000 1.334 312 I CB -0.352 37.681 38.000 0.055 0.000 1.040 312 I HN 0.204 nan 8.210 nan 0.000 0.405 313 M N -0.232 119.308 119.600 -0.100 0.000 2.082 313 M HA -0.271 4.208 4.480 -0.001 0.000 0.258 313 M C 2.546 178.802 176.300 -0.073 0.000 1.069 313 M CA 1.776 57.018 55.300 -0.098 0.000 1.102 313 M CB -0.574 32.005 32.600 -0.035 0.000 1.336 313 M HN 0.174 nan 8.290 nan 0.000 0.404 314 R N 0.922 121.368 120.500 -0.089 0.000 2.094 314 R HA -0.179 4.160 4.340 -0.001 0.000 0.239 314 R C 1.990 178.276 176.300 -0.025 0.000 1.137 314 R CA 1.666 57.721 56.100 -0.074 0.000 0.943 314 R CB -0.364 29.846 30.300 -0.150 0.000 0.850 314 R HN 0.376 nan 8.270 nan 0.000 0.433 315 L N 0.027 121.230 121.223 -0.034 0.000 2.093 315 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 315 L C 2.482 179.355 176.870 0.005 0.000 1.085 315 L CA 0.734 55.606 54.840 0.053 0.000 0.755 315 L CB -0.331 41.823 42.059 0.157 0.000 0.904 315 L HN 0.100 nan 8.230 nan 0.000 0.435 316 V N 0.371 120.110 119.914 -0.292 0.000 2.255 316 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 316 V C 2.440 178.479 176.094 -0.091 0.000 1.051 316 V CA 1.797 63.817 62.300 -0.467 0.000 1.018 316 V CB -0.406 31.115 31.823 -0.503 0.000 0.641 316 V HN 0.337 nan 8.190 nan 0.000 0.445 317 L N -1.075 120.138 121.223 -0.018 0.000 2.046 317 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 317 L C 2.471 179.442 176.870 0.169 0.000 1.077 317 L CA 1.253 56.140 54.840 0.079 0.000 0.747 317 L CB -0.618 41.561 42.059 0.200 0.000 0.896 317 L HN 0.309 nan 8.230 nan 0.000 0.432 318 L N 0.165 121.493 121.223 0.175 0.000 2.079 318 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 318 L C 2.116 179.143 176.870 0.262 0.000 1.081 318 L CA 1.825 56.805 54.840 0.233 0.000 0.752 318 L CB -0.560 41.598 42.059 0.165 0.000 0.896 318 L HN 0.242 nan 8.230 nan 0.000 0.433 319 D N -1.096 119.440 120.400 0.227 0.000 2.144 319 D HA -0.152 4.487 4.640 -0.001 0.000 0.200 319 D C 2.202 178.630 176.300 0.214 0.000 0.978 319 D CA 1.169 55.312 54.000 0.238 0.000 0.833 319 D CB 0.017 41.034 40.800 0.361 0.000 0.961 319 D HN 0.346 nan 8.370 nan 0.000 0.470 320 L N -0.436 120.905 121.223 0.196 0.000 2.217 320 L HA -0.111 4.229 4.340 -0.001 0.000 0.211 320 L C 2.224 179.226 176.870 0.219 0.000 1.107 320 L CA 0.609 55.574 54.840 0.208 0.000 0.783 320 L CB -0.481 41.628 42.059 0.084 0.000 0.919 320 L HN 0.124 nan 8.230 nan 0.000 0.442 321 Y N 1.364 121.714 120.300 0.084 0.000 2.200 321 Y HA -0.260 4.289 4.550 -0.001 0.000 0.290 321 Y C 2.083 178.028 175.900 0.075 0.000 1.137 321 Y CA 1.684 59.836 58.100 0.088 0.000 1.163 321 Y CB -0.258 38.302 38.460 0.166 0.000 0.988 321 Y HN 0.200 nan 8.280 nan 0.000 0.518 322 D N -0.556 119.795 120.400 -0.082 0.000 2.144 322 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 322 D C 2.070 178.278 176.300 -0.153 0.000 0.984 322 D CA 1.710 55.601 54.000 -0.181 0.000 0.834 322 D CB -0.321 40.472 40.800 -0.012 0.000 0.955 322 D HN 0.320 nan 8.370 nan 0.000 0.465 323 S N -0.714 114.958 115.700 -0.048 0.000 2.607 323 S HA 0.225 4.695 4.470 -0.001 0.000 0.224 323 S C 1.590 175.982 174.600 -0.346 0.000 0.969 323 S CA 0.547 58.691 58.200 -0.092 0.000 0.927 323 S CB 0.192 63.492 63.200 0.167 0.000 0.772 323 S HN 0.446 nan 8.310 nan 0.000 0.533 324 G N 0.668 109.305 108.800 -0.273 0.000 2.176 324 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.252 324 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.252 324 G C 0.353 175.079 174.900 -0.291 0.000 1.024 324 G CA 0.244 45.167 45.100 -0.295 0.000 0.755 324 G HN 0.518 nan 8.290 nan 0.000 0.507 325 F N 0.129 120.046 119.950 -0.055 0.000 2.317 325 F HA 0.387 4.914 4.527 -0.001 0.000 0.293 325 F C 1.764 177.511 175.800 -0.088 0.000 1.085 325 F CA 1.140 59.103 58.000 -0.061 0.000 1.390 325 F CB 0.144 39.106 39.000 -0.063 0.000 1.077 325 F HN 0.450 nan 8.300 nan 0.000 0.517 326 I N -6.406 114.199 120.570 0.058 0.000 3.074 326 I HA 0.430 4.599 4.170 -0.001 0.000 0.310 326 I C -0.631 175.484 176.117 -0.004 0.000 1.153 326 I CA -1.276 59.928 61.300 -0.161 0.000 0.993 326 I CB 1.676 39.318 38.000 -0.597 0.000 1.237 326 I HN -0.094 nan 8.210 nan 0.000 0.443 327 F N 0.223 120.255 119.950 0.136 0.000 3.093 327 F HA -0.197 4.329 4.527 -0.001 0.000 0.287 327 F C 0.427 176.343 175.800 0.192 0.000 0.882 327 F CA 0.027 58.102 58.000 0.125 0.000 1.063 327 F CB -2.430 36.606 39.000 0.060 0.000 1.097 327 F HN 0.591 nan 8.300 nan 0.000 0.604 328 K N 0.891 121.464 120.400 0.288 0.000 2.484 328 K HA 0.165 4.484 4.320 -0.001 0.000 0.280 328 K C 0.587 177.294 176.600 0.178 0.000 1.013 328 K CA 0.441 56.850 56.287 0.203 0.000 1.029 328 K CB 0.039 32.600 32.500 0.102 0.000 0.902 328 K HN 0.160 nan 8.250 nan 0.000 0.481 329 D N 2.205 122.705 120.400 0.168 0.000 2.697 329 D HA -0.164 4.475 4.640 -0.001 0.000 0.238 329 D C -0.595 175.771 176.300 0.110 0.000 1.152 329 D CA 1.182 55.254 54.000 0.121 0.000 0.666 329 D CB -0.540 40.306 40.800 0.077 0.000 1.037 329 D HN 0.386 nan 8.370 nan 0.000 0.423 330 Q N -0.211 119.669 119.800 0.134 0.000 2.496 330 Q HA 0.354 4.693 4.340 -0.001 0.000 0.286 330 Q C -0.551 175.446 176.000 -0.005 0.000 1.103 330 Q CA -0.623 55.209 55.803 0.049 0.000 0.813 330 Q CB 1.578 30.332 28.738 0.028 0.000 1.444 330 Q HN 0.096 nan 8.270 nan 0.000 0.443 331 D N 1.618 121.982 120.400 -0.060 0.000 2.441 331 D HA 0.169 4.808 4.640 -0.001 0.000 0.221 331 D C 0.448 176.659 176.300 -0.149 0.000 1.156 331 D CA -0.136 53.820 54.000 -0.074 0.000 0.896 331 D CB 0.561 41.331 40.800 -0.052 0.000 1.028 331 D HN 0.330 nan 8.370 nan 0.000 0.509 332 I N 2.058 122.513 120.570 -0.192 0.000 3.059 332 I HA -0.155 4.014 4.170 -0.001 0.000 0.270 332 I C 2.254 178.278 176.117 -0.156 0.000 1.238 332 I CA 0.530 61.662 61.300 -0.280 0.000 1.478 332 I CB -0.069 37.596 38.000 -0.557 0.000 1.097 332 I HN 0.270 nan 8.210 nan 0.000 0.455 333 S N 0.853 116.498 115.700 -0.092 0.000 2.425 333 S HA -0.368 4.101 4.470 -0.001 0.000 0.256 333 S C 1.998 176.561 174.600 -0.061 0.000 1.101 333 S CA 1.918 60.086 58.200 -0.054 0.000 1.188 333 S CB -0.422 62.756 63.200 -0.037 0.000 1.085 333 S HN 0.478 nan 8.310 nan 0.000 0.439 334 K N 0.118 120.470 120.400 -0.079 0.000 2.211 334 K HA 0.022 4.342 4.320 -0.001 0.000 0.203 334 K C 1.877 178.417 176.600 -0.100 0.000 1.050 334 K CA 0.685 56.923 56.287 -0.082 0.000 0.945 334 K CB -0.246 32.201 32.500 -0.087 0.000 0.732 334 K HN 0.191 nan 8.250 nan 0.000 0.451 335 L N 1.438 122.593 121.223 -0.114 0.000 2.478 335 L HA -0.047 4.292 4.340 -0.001 0.000 0.223 335 L C 1.597 178.427 176.870 -0.066 0.000 1.140 335 L CA 1.440 56.215 54.840 -0.108 0.000 0.842 335 L CB -0.034 41.966 42.059 -0.099 0.000 0.953 335 L HN -0.036 nan 8.230 nan 0.000 0.452 336 K N -0.000 120.372 120.400 -0.047 0.000 2.228 336 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 336 K C 0.369 176.962 176.600 -0.011 0.000 1.051 336 K CA 0.387 56.667 56.287 -0.012 0.000 0.960 336 K CB 0.055 32.558 32.500 0.005 0.000 0.743 336 K HN 0.509 nan 8.250 nan 0.000 0.458 337 E N 0.987 121.172 120.200 -0.025 0.000 2.313 337 E HA 0.359 4.709 4.350 -0.001 0.000 0.276 337 E C -0.799 175.790 176.600 -0.020 0.000 1.031 337 E CA -0.674 55.720 56.400 -0.010 0.000 0.857 337 E CB 1.202 30.898 29.700 -0.008 0.000 1.040 337 E HN 0.009 nan 8.360 nan 0.000 0.408 338 A N 3.373 126.206 122.820 0.021 0.000 2.498 338 A HA 0.102 4.422 4.320 -0.001 0.000 0.239 338 A C -0.375 177.265 177.584 0.093 0.000 1.068 338 A CA -0.088 51.964 52.037 0.026 0.000 0.766 338 A CB -0.668 18.424 19.000 0.153 0.000 1.003 338 A HN 0.854 nan 8.150 nan 0.000 0.497 339 Y N -0.305 119.948 120.300 -0.078 0.000 4.324 339 Y HA -0.231 4.318 4.550 -0.001 0.000 0.224 339 Y C 1.493 177.295 175.900 -0.165 0.000 1.113 339 Y CA 0.881 58.895 58.100 -0.143 0.000 1.887 339 Y CB -2.041 36.338 38.460 -0.136 0.000 1.602 339 Y HN 0.474 nan 8.280 nan 0.000 0.654 340 V N 0.073 119.929 119.914 -0.096 0.000 2.515 340 V HA -0.143 3.976 4.120 -0.001 0.000 0.250 340 V C 1.257 177.171 176.094 -0.299 0.000 1.058 340 V CA 1.913 64.126 62.300 -0.146 0.000 1.064 340 V CB -0.071 31.657 31.823 -0.158 0.000 0.675 340 V HN 0.319 nan 8.190 nan 0.000 0.461 341 M N 2.174 121.501 119.600 -0.456 0.000 2.069 341 M HA 0.287 4.766 4.480 -0.001 0.000 0.349 341 M C -0.160 175.966 176.300 -0.289 0.000 1.194 341 M CA -0.379 54.462 55.300 -0.766 0.000 1.081 341 M CB 0.818 32.895 32.600 -0.870 0.000 1.500 341 M HN 0.411 nan 8.290 nan 0.000 0.438 342 D N 1.812 122.194 120.400 -0.031 0.000 2.507 342 D HA 0.217 4.856 4.640 -0.001 0.000 0.280 342 D C 0.601 176.964 176.300 0.104 0.000 1.219 342 D CA -0.345 53.662 54.000 0.013 0.000 1.085 342 D CB 0.205 41.026 40.800 0.034 0.000 1.134 342 D HN 0.395 nan 8.370 nan 0.000 0.583 343 T N -0.546 114.056 114.554 0.079 0.000 2.915 343 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 343 T C 1.954 176.745 174.700 0.151 0.000 1.071 343 T CA 1.763 63.944 62.100 0.135 0.000 1.132 343 T CB -0.468 68.480 68.868 0.133 0.000 0.878 343 T HN 0.572 nan 8.240 nan 0.000 0.479 344 S N 0.898 116.661 115.700 0.106 0.000 2.400 344 S HA -0.198 4.271 4.470 -0.001 0.000 0.232 344 S C 1.714 176.294 174.600 -0.033 0.000 1.025 344 S CA 0.873 59.077 58.200 0.007 0.000 0.993 344 S CB -0.851 62.312 63.200 -0.061 0.000 0.808 344 S HN 0.525 nan 8.310 nan 0.000 0.478 345 Y N 3.058 123.339 120.300 -0.032 0.000 2.060 345 Y HA 0.027 4.576 4.550 -0.001 0.000 0.276 345 Y C -0.122 175.783 175.900 0.008 0.000 1.127 345 Y CA 1.398 59.475 58.100 -0.038 0.000 1.104 345 Y CB -1.749 36.663 38.460 -0.080 0.000 0.983 345 Y HN 0.278 nan 8.280 nan 0.000 0.483 346 P HA -0.135 nan 4.420 nan 0.000 0.220 346 P C 1.686 178.989 177.300 0.004 0.000 1.148 346 P CA 1.751 64.947 63.100 0.160 0.000 0.803 346 P CB 0.031 31.886 31.700 0.259 0.000 0.782 347 S N -0.049 115.609 115.700 -0.070 0.000 2.353 347 S HA -0.137 4.332 4.470 -0.001 0.000 0.222 347 S C 1.893 176.369 174.600 -0.208 0.000 1.035 347 S CA 1.426 59.443 58.200 -0.305 0.000 1.025 347 S CB -0.461 62.637 63.200 -0.169 0.000 0.902 347 S HN 0.174 nan 8.310 nan 0.000 0.440 348 K N 0.217 120.546 120.400 -0.119 0.000 2.155 348 K HA 0.083 4.402 4.320 -0.001 0.000 0.203 348 K C 1.981 178.553 176.600 -0.047 0.000 1.052 348 K CA 1.042 57.272 56.287 -0.095 0.000 0.948 348 K CB -0.226 32.205 32.500 -0.115 0.000 0.728 348 K HN 0.387 nan 8.250 nan 0.000 0.448 349 I N 1.408 121.975 120.570 -0.005 0.000 2.226 349 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 349 I C 2.157 178.272 176.117 -0.003 0.000 1.100 349 I CA 1.349 62.674 61.300 0.041 0.000 1.374 349 I CB -0.176 37.890 38.000 0.110 0.000 1.057 349 I HN 0.168 nan 8.210 nan 0.000 0.413 350 E N 0.423 120.595 120.200 -0.046 0.000 2.150 350 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 350 E C 1.403 177.952 176.600 -0.084 0.000 0.985 350 E CA 1.018 57.378 56.400 -0.066 0.000 0.814 350 E CB -0.095 29.542 29.700 -0.106 0.000 0.752 350 E HN 0.417 nan 8.360 nan 0.000 0.466 351 D N 1.036 121.373 120.400 -0.105 0.000 2.312 351 D HA -0.085 4.555 4.640 -0.001 0.000 0.211 351 D C 0.272 176.514 176.300 -0.096 0.000 0.964 351 D CA 0.429 54.367 54.000 -0.104 0.000 0.877 351 D CB -0.220 40.514 40.800 -0.110 0.000 0.924 351 D HN -0.019 nan 8.370 nan 0.000 0.515 352 D N 0.638 121.002 120.400 -0.059 0.000 2.426 352 D HA -0.055 4.584 4.640 -0.001 0.000 0.261 352 D C -1.624 174.598 176.300 -0.130 0.000 1.245 352 D CA -0.946 53.031 54.000 -0.037 0.000 0.917 352 D CB 1.271 42.097 40.800 0.044 0.000 1.123 352 D HN 0.139 nan 8.370 nan 0.000 0.508 353 P HA 0.084 nan 4.420 nan 0.000 0.255 353 P C -0.278 176.710 177.300 -0.519 0.000 1.248 353 P CA -0.030 62.784 63.100 -0.478 0.000 0.807 353 P CB 0.001 31.307 31.700 -0.658 0.000 1.150 354 F N 0.199 120.141 119.950 -0.013 0.000 2.425 354 F HA 0.303 4.829 4.527 -0.001 0.000 0.331 354 F C 1.815 177.608 175.800 -0.010 0.000 1.085 354 F CA -0.908 57.086 58.000 -0.011 0.000 1.028 354 F CB 1.103 40.097 39.000 -0.009 0.000 1.177 354 F HN -0.334 nan 8.300 nan 0.000 0.487 355 E N 1.212 121.521 120.200 0.182 0.000 2.072 355 E HA -0.151 4.199 4.350 -0.001 0.000 0.190 355 E C 1.590 178.238 176.600 0.081 0.000 0.982 355 E CA 1.159 57.614 56.400 0.092 0.000 0.803 355 E CB -0.391 29.348 29.700 0.065 0.000 0.755 355 E HN 0.638 nan 8.360 nan 0.000 0.453 356 N N 1.354 120.109 118.700 0.090 0.000 2.550 356 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 356 N C 0.731 176.273 175.510 0.054 0.000 1.110 356 N CA 0.168 53.246 53.050 0.047 0.000 0.912 356 N CB -0.397 38.097 38.487 0.012 0.000 0.968 356 N HN 0.130 nan 8.380 nan 0.000 0.448 357 L N -0.279 121.012 121.223 0.113 0.000 3.548 357 L HA -0.183 4.156 4.340 -0.001 0.000 0.443 357 L C 1.101 178.030 176.870 0.098 0.000 1.286 357 L CA 0.224 55.135 54.840 0.118 0.000 0.863 357 L CB -1.069 41.026 42.059 0.060 0.000 1.734 357 L HN 0.208 nan 8.230 nan 0.000 0.873 358 E N 0.201 120.449 120.200 0.080 0.000 2.153 358 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 358 E C 1.314 177.937 176.600 0.039 0.000 0.988 358 E CA 1.631 58.020 56.400 -0.017 0.000 0.811 358 E CB 0.192 29.764 29.700 -0.213 0.000 0.746 358 E HN 0.613 nan 8.360 nan 0.000 0.466 359 D N -0.547 119.935 120.400 0.137 0.000 2.144 359 D HA -0.094 4.545 4.640 -0.001 0.000 0.199 359 D C 1.787 178.146 176.300 0.097 0.000 0.984 359 D CA 1.215 55.286 54.000 0.118 0.000 0.834 359 D CB -0.285 40.608 40.800 0.155 0.000 0.955 359 D HN 0.131 nan 8.370 nan 0.000 0.465 360 T N 0.196 114.822 114.554 0.121 0.000 2.857 360 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 360 T C 1.482 176.307 174.700 0.209 0.000 1.048 360 T CA 1.171 63.378 62.100 0.178 0.000 1.139 360 T CB -0.178 68.770 68.868 0.133 0.000 0.874 360 T HN 0.063 nan 8.240 nan 0.000 0.455 361 D N 1.267 121.732 120.400 0.107 0.000 2.117 361 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 361 D C 1.904 178.262 176.300 0.096 0.000 0.987 361 D CA 1.045 55.095 54.000 0.084 0.000 0.829 361 D CB -0.392 40.425 40.800 0.028 0.000 0.961 361 D HN 0.311 nan 8.370 nan 0.000 0.460 362 D N -0.701 119.738 120.400 0.064 0.000 2.178 362 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 362 D C 2.279 178.601 176.300 0.036 0.000 0.974 362 D CA 0.505 54.525 54.000 0.033 0.000 0.841 362 D CB -0.178 40.627 40.800 0.007 0.000 0.953 362 D HN 0.219 nan 8.370 nan 0.000 0.478 363 L N -0.778 120.483 121.223 0.063 0.000 1.988 363 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 363 L C 2.000 178.880 176.870 0.017 0.000 1.071 363 L CA 1.103 55.936 54.840 -0.011 0.000 0.744 363 L CB -0.347 41.693 42.059 -0.032 0.000 0.893 363 L HN 0.089 nan 8.230 nan 0.000 0.433 364 F N 0.318 120.275 119.950 0.013 0.000 2.234 364 F HA -0.221 4.305 4.527 -0.001 0.000 0.299 364 F C 2.627 178.402 175.800 -0.042 0.000 1.087 364 F CA 1.497 59.500 58.000 0.004 0.000 1.340 364 F CB -0.255 38.737 39.000 -0.014 0.000 1.031 364 F HN 0.023 nan 8.300 nan 0.000 0.500 365 K N -0.289 120.191 120.400 0.134 0.000 1.991 365 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 365 K C 2.042 178.648 176.600 0.011 0.000 1.045 365 K CA 1.852 58.168 56.287 0.049 0.000 0.937 365 K CB -0.339 32.182 32.500 0.036 0.000 0.720 365 K HN 0.090 nan 8.250 nan 0.000 0.438 366 T N 1.275 115.831 114.554 0.003 0.000 2.674 366 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 366 T C 1.586 176.271 174.700 -0.026 0.000 1.039 366 T CA 1.589 63.679 62.100 -0.017 0.000 1.150 366 T CB -0.313 68.540 68.868 -0.025 0.000 0.864 366 T HN 0.231 nan 8.240 nan 0.000 0.427 367 N N 0.717 119.396 118.700 -0.035 0.000 2.333 367 N HA 0.142 4.881 4.740 -0.001 0.000 0.178 367 N C 1.371 176.861 175.510 -0.032 0.000 1.018 367 N CA 0.673 53.706 53.050 -0.028 0.000 0.882 367 N CB -0.066 38.410 38.487 -0.020 0.000 0.984 367 N HN 0.338 nan 8.380 nan 0.000 0.434 368 L N -0.703 120.486 121.223 -0.056 0.000 2.858 368 L HA 0.268 4.607 4.340 -0.001 0.000 0.251 368 L C -0.200 176.623 176.870 -0.079 0.000 1.149 368 L CA -0.100 54.686 54.840 -0.090 0.000 0.955 368 L CB 0.066 42.023 42.059 -0.171 0.000 1.289 368 L HN -0.055 nan 8.230 nan 0.000 0.542 369 N N 0.602 119.273 118.700 -0.049 0.000 2.708 369 N HA -0.204 4.535 4.740 -0.001 0.000 0.251 369 N C -0.371 175.099 175.510 -0.066 0.000 1.123 369 N CA 0.978 54.000 53.050 -0.047 0.000 0.739 369 N CB -1.306 37.153 38.487 -0.048 0.000 1.113 369 N HN 0.328 nan 8.380 nan 0.000 0.561 370 I N 0.885 121.410 120.570 -0.075 0.000 2.315 370 I HA 0.137 4.307 4.170 -0.001 0.000 0.291 370 I C 0.389 176.465 176.117 -0.069 0.000 1.006 370 I CA -0.437 60.772 61.300 -0.151 0.000 1.265 370 I CB 1.044 38.833 38.000 -0.352 0.000 1.387 370 I HN -0.012 nan 8.210 nan 0.000 0.475 371 E N 5.538 125.704 120.200 -0.057 0.000 2.194 371 E HA 0.263 4.612 4.350 -0.001 0.000 0.284 371 E C -0.331 176.283 176.600 0.024 0.000 1.035 371 E CA -0.446 55.951 56.400 -0.005 0.000 0.836 371 E CB 1.107 30.812 29.700 0.008 0.000 1.070 371 E HN 0.600 nan 8.360 nan 0.000 0.401 372 T N -0.114 114.458 114.554 0.031 0.000 2.929 372 T HA 0.420 4.770 4.350 -0.001 0.000 0.284 372 T C 0.495 175.223 174.700 0.047 0.000 1.014 372 T CA -1.015 61.128 62.100 0.072 0.000 1.051 372 T CB 1.535 70.399 68.868 -0.007 0.000 1.028 372 T HN 0.418 nan 8.240 nan 0.000 0.485 373 T N -0.854 113.731 114.554 0.051 0.000 2.881 373 T HA 0.380 4.729 4.350 -0.001 0.000 0.278 373 T C 1.623 176.322 174.700 -0.000 0.000 0.982 373 T CA -0.661 61.453 62.100 0.023 0.000 0.989 373 T CB 0.738 69.621 68.868 0.024 0.000 1.058 373 T HN 0.390 nan 8.240 nan 0.000 0.529 374 V N 1.588 121.500 119.914 -0.003 0.000 2.287 374 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 374 V C 2.980 179.062 176.094 -0.021 0.000 1.053 374 V CA 2.148 64.442 62.300 -0.010 0.000 1.027 374 V CB -1.597 30.223 31.823 -0.004 0.000 0.646 374 V HN 0.900 nan 8.190 nan 0.000 0.447 375 V N -1.067 118.834 119.914 -0.021 0.000 2.407 375 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 375 V C 2.200 178.260 176.094 -0.057 0.000 1.055 375 V CA 2.125 64.405 62.300 -0.034 0.000 1.049 375 V CB -0.971 30.837 31.823 -0.025 0.000 0.662 375 V HN 0.565 nan 8.190 nan 0.000 0.455 376 E N 0.325 120.489 120.200 -0.061 0.000 2.077 376 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 376 E C 2.432 178.960 176.600 -0.120 0.000 0.989 376 E CA 1.563 57.899 56.400 -0.108 0.000 0.800 376 E CB -0.198 29.450 29.700 -0.086 0.000 0.746 376 E HN 0.554 nan 8.360 nan 0.000 0.452 377 R N 0.979 121.424 120.500 -0.091 0.000 2.075 377 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 377 R C 2.071 178.329 176.300 -0.070 0.000 1.126 377 R CA 1.270 57.310 56.100 -0.101 0.000 0.963 377 R CB 0.133 30.396 30.300 -0.062 0.000 0.858 377 R HN -0.026 nan 8.270 nan 0.000 0.435 378 K N 0.200 120.567 120.400 -0.055 0.000 2.097 378 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 378 K C 2.043 178.604 176.600 -0.065 0.000 1.049 378 K CA 1.210 57.469 56.287 -0.048 0.000 0.933 378 K CB -0.152 32.323 32.500 -0.041 0.000 0.717 378 K HN 0.203 nan 8.250 nan 0.000 0.442 379 L N 1.097 122.268 121.223 -0.087 0.000 2.056 379 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 379 L C 2.070 178.884 176.870 -0.093 0.000 1.078 379 L CA 1.224 56.002 54.840 -0.103 0.000 0.749 379 L CB -0.110 41.870 42.059 -0.131 0.000 0.901 379 L HN 0.108 nan 8.230 nan 0.000 0.433 380 I N -0.135 120.379 120.570 -0.094 0.000 2.208 380 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 380 I C 2.743 178.849 176.117 -0.018 0.000 1.097 380 I CA 1.406 62.671 61.300 -0.059 0.000 1.363 380 I CB -0.332 37.604 38.000 -0.107 0.000 1.051 380 I HN 0.321 nan 8.210 nan 0.000 0.413 381 R N 1.732 122.220 120.500 -0.021 0.000 2.081 381 R HA -0.209 4.130 4.340 -0.001 0.000 0.235 381 R C 2.082 178.371 176.300 -0.019 0.000 1.131 381 R CA 1.776 57.873 56.100 -0.004 0.000 0.960 381 R CB -0.457 29.840 30.300 -0.004 0.000 0.856 381 R HN 0.088 nan 8.270 nan 0.000 0.436 382 K N 0.176 120.552 120.400 -0.040 0.000 2.097 382 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 382 K C 1.983 178.542 176.600 -0.069 0.000 1.049 382 K CA 1.459 57.716 56.287 -0.049 0.000 0.933 382 K CB -0.427 32.034 32.500 -0.064 0.000 0.717 382 K HN 0.284 nan 8.250 nan 0.000 0.442 383 L N -0.278 120.893 121.223 -0.087 0.000 2.017 383 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 383 L C 2.210 178.987 176.870 -0.155 0.000 1.073 383 L CA 1.739 56.487 54.840 -0.152 0.000 0.745 383 L CB -0.608 41.371 42.059 -0.132 0.000 0.894 383 L HN 0.361 nan 8.230 nan 0.000 0.432 384 A N -0.376 122.412 122.820 -0.053 0.000 1.902 384 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 384 A C 1.990 179.596 177.584 0.036 0.000 1.181 384 A CA 1.717 53.761 52.037 0.011 0.000 0.623 384 A CB -0.524 18.518 19.000 0.070 0.000 0.818 384 A HN 0.535 nan 8.150 nan 0.000 0.443 385 E N -0.219 119.993 120.200 0.020 0.000 2.058 385 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 385 E C 1.976 178.582 176.600 0.010 0.000 0.997 385 E CA 1.367 57.789 56.400 0.037 0.000 0.801 385 E CB -0.333 29.377 29.700 0.017 0.000 0.746 385 E HN 0.629 nan 8.360 nan 0.000 0.450 386 L N 0.337 121.526 121.223 -0.056 0.000 1.994 386 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 386 L C 2.509 179.301 176.870 -0.129 0.000 1.071 386 L CA 0.868 55.659 54.840 -0.082 0.000 0.745 386 L CB -0.448 41.523 42.059 -0.147 0.000 0.892 386 L HN 0.056 nan 8.230 nan 0.000 0.431 387 V N 0.119 119.875 119.914 -0.263 0.000 2.287 387 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 387 V C 2.606 178.667 176.094 -0.055 0.000 1.053 387 V CA 2.106 64.270 62.300 -0.228 0.000 1.027 387 V CB -1.405 30.267 31.823 -0.251 0.000 0.646 387 V HN 0.596 nan 8.190 nan 0.000 0.447 388 G N -0.635 108.165 108.800 -0.001 0.000 2.418 388 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 388 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 388 G C 1.695 176.587 174.900 -0.014 0.000 1.158 388 G CA 1.561 46.646 45.100 -0.025 0.000 0.771 388 G HN 0.474 nan 8.290 nan 0.000 0.545 389 T N -0.027 114.540 114.554 0.022 0.000 2.821 389 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 389 T C 2.311 177.022 174.700 0.019 0.000 1.046 389 T CA 1.134 63.239 62.100 0.009 0.000 1.139 389 T CB -0.082 68.802 68.868 0.027 0.000 0.871 389 T HN 0.275 nan 8.240 nan 0.000 0.454 390 R N 0.828 121.362 120.500 0.056 0.000 2.073 390 R HA -0.073 4.266 4.340 -0.001 0.000 0.234 390 R C 2.648 178.997 176.300 0.080 0.000 1.134 390 R CA 1.469 57.630 56.100 0.100 0.000 0.952 390 R CB -0.491 29.923 30.300 0.191 0.000 0.850 390 R HN 0.369 nan 8.270 nan 0.000 0.433 391 A N 0.863 123.720 122.820 0.060 0.000 1.873 391 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 391 A C 2.394 180.029 177.584 0.084 0.000 1.193 391 A CA 2.070 54.147 52.037 0.066 0.000 0.629 391 A CB -1.054 17.974 19.000 0.048 0.000 0.826 391 A HN 0.558 nan 8.150 nan 0.000 0.447 392 A N -0.561 122.269 122.820 0.016 0.000 1.908 392 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 392 A C 2.262 179.825 177.584 -0.036 0.000 1.181 392 A CA 1.782 53.731 52.037 -0.147 0.000 0.627 392 A CB -0.482 18.192 19.000 -0.544 0.000 0.818 392 A HN 0.572 nan 8.150 nan 0.000 0.445 393 R N -0.787 119.713 120.500 -0.001 0.000 2.092 393 R HA 0.063 4.402 4.340 -0.001 0.000 0.231 393 R C 1.942 178.297 176.300 0.092 0.000 1.119 393 R CA 1.211 57.333 56.100 0.036 0.000 0.970 393 R CB -0.361 29.960 30.300 0.036 0.000 0.864 393 R HN 0.505 nan 8.270 nan 0.000 0.440 394 L N -0.255 121.045 121.223 0.128 0.000 2.217 394 L HA -0.084 4.255 4.340 -0.001 0.000 0.211 394 L C 2.038 179.096 176.870 0.314 0.000 1.107 394 L CA 0.957 55.933 54.840 0.228 0.000 0.783 394 L CB -0.370 41.822 42.059 0.221 0.000 0.919 394 L HN 0.220 nan 8.230 nan 0.000 0.442 395 T N 0.036 114.713 114.554 0.204 0.000 2.701 395 T HA -0.150 4.200 4.350 -0.001 0.000 0.263 395 T C 1.940 176.764 174.700 0.206 0.000 1.040 395 T CA 1.704 63.949 62.100 0.241 0.000 1.147 395 T CB -0.321 68.689 68.868 0.237 0.000 0.865 395 T HN 0.306 nan 8.240 nan 0.000 0.426 396 V N 0.056 120.051 119.914 0.135 0.000 2.720 396 V HA -0.159 3.960 4.120 -0.001 0.000 0.256 396 V C 2.521 178.619 176.094 0.007 0.000 1.082 396 V CA 0.995 63.346 62.300 0.085 0.000 1.101 396 V CB -1.968 29.908 31.823 0.088 0.000 0.693 396 V HN 0.532 nan 8.190 nan 0.000 0.479 397 C N 1.778 121.086 119.300 0.013 0.000 2.411 397 C HA -0.018 4.441 4.460 -0.001 0.000 0.279 397 C C 2.950 177.678 174.990 -0.437 0.000 1.288 397 C CA 1.257 60.220 59.018 -0.092 0.000 1.764 397 C CB -1.844 25.941 27.740 0.074 0.000 1.974 397 C HN 0.740 nan 8.230 nan 0.000 0.498 398 G N -0.516 107.972 108.800 -0.520 0.000 2.430 398 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.216 398 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.216 398 G C 1.644 176.199 174.900 -0.575 0.000 1.146 398 G CA 0.895 45.338 45.100 -1.095 0.000 0.793 398 G HN 0.398 nan 8.290 nan 0.000 0.537 399 V N 0.717 120.500 119.914 -0.218 0.000 2.358 399 V HA -0.142 3.978 4.120 -0.001 0.000 0.246 399 V C 2.998 179.060 176.094 -0.053 0.000 1.047 399 V CA 2.172 64.437 62.300 -0.059 0.000 1.035 399 V CB -0.069 31.789 31.823 0.059 0.000 0.658 399 V HN 0.455 nan 8.190 nan 0.000 0.452 400 S N -0.478 115.184 115.700 -0.064 0.000 2.383 400 S HA -0.112 4.357 4.470 -0.001 0.000 0.227 400 S C 2.128 176.658 174.600 -0.115 0.000 1.026 400 S CA 1.398 59.611 58.200 0.022 0.000 0.981 400 S CB -0.234 62.938 63.200 -0.046 0.000 0.818 400 S HN 0.597 nan 8.310 nan 0.000 0.472 401 A N 1.309 123.920 122.820 -0.347 0.000 1.877 401 A HA 0.018 4.337 4.320 -0.001 0.000 0.216 401 A C 2.088 179.470 177.584 -0.337 0.000 1.186 401 A CA 1.451 53.239 52.037 -0.414 0.000 0.620 401 A CB -0.742 17.755 19.000 -0.837 0.000 0.822 401 A HN 0.597 nan 8.150 nan 0.000 0.443 402 I N -0.795 119.549 120.570 -0.377 0.000 2.315 402 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 402 I C 2.352 178.333 176.117 -0.227 0.000 1.117 402 I CA 0.910 61.979 61.300 -0.385 0.000 1.404 402 I CB -0.251 37.510 38.000 -0.398 0.000 1.071 402 I HN 0.377 nan 8.210 nan 0.000 0.419 403 C N 0.399 119.667 119.300 -0.052 0.000 2.435 403 C HA -0.123 4.337 4.460 -0.001 0.000 0.279 403 C C 2.275 177.242 174.990 -0.037 0.000 1.321 403 C CA 0.747 59.811 59.018 0.078 0.000 1.752 403 C CB -0.961 26.898 27.740 0.198 0.000 1.959 403 C HN 0.502 nan 8.230 nan 0.000 0.500 404 D N 0.311 120.691 120.400 -0.033 0.000 2.213 404 D HA -0.069 4.570 4.640 -0.001 0.000 0.205 404 D C 2.242 178.479 176.300 -0.105 0.000 0.961 404 D CA 0.712 54.695 54.000 -0.028 0.000 0.853 404 D CB -0.363 40.435 40.800 -0.004 0.000 0.967 404 D HN 0.432 nan 8.370 nan 0.000 0.496 405 K N 0.470 120.774 120.400 -0.160 0.000 2.097 405 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 405 K C 1.304 177.792 176.600 -0.186 0.000 1.050 405 K CA 0.825 57.018 56.287 -0.157 0.000 0.938 405 K CB 0.304 32.696 32.500 -0.180 0.000 0.718 405 K HN -0.055 nan 8.250 nan 0.000 0.442 406 R N -0.882 119.418 120.500 -0.332 0.000 2.334 406 R HA 0.084 4.423 4.340 -0.001 0.000 0.212 406 R C 0.643 176.636 176.300 -0.512 0.000 0.897 406 R CA 0.741 56.553 56.100 -0.481 0.000 1.056 406 R CB 0.625 30.414 30.300 -0.851 0.000 1.046 406 R HN 0.424 nan 8.270 nan 0.000 0.513 407 G N 1.800 110.400 108.800 -0.333 0.000 2.225 407 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.264 407 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.264 407 G C -0.718 174.152 174.900 -0.051 0.000 1.060 407 G CA -0.133 44.879 45.100 -0.145 0.000 0.833 407 G HN 0.203 nan 8.290 nan 0.000 0.498 408 Y N 0.203 120.518 120.300 0.024 0.000 2.452 408 Y HA 0.420 4.969 4.550 -0.002 0.000 0.348 408 Y C 1.557 177.452 175.900 -0.009 0.000 0.985 408 Y CA -1.475 56.630 58.100 0.009 0.000 1.214 408 Y CB 1.034 39.503 38.460 0.015 0.000 1.136 408 Y HN 0.060 nan 8.280 nan 0.000 0.523 409 K N 1.078 121.560 120.400 0.137 0.000 2.166 409 K HA 0.107 4.426 4.320 -0.001 0.000 0.201 409 K C 0.184 176.782 176.600 -0.004 0.000 1.052 409 K CA 0.639 56.955 56.287 0.049 0.000 0.969 409 K CB 0.158 32.683 32.500 0.042 0.000 0.761 409 K HN 0.449 nan 8.250 nan 0.000 0.459 410 T N 1.321 115.874 114.554 -0.002 0.000 2.797 410 T HA 0.623 4.972 4.350 -0.001 0.000 0.279 410 T C -0.875 173.790 174.700 -0.059 0.000 0.991 410 T CA -0.614 61.450 62.100 -0.059 0.000 0.979 410 T CB 1.770 70.586 68.868 -0.087 0.000 0.943 410 T HN 0.199 nan 8.240 nan 0.000 0.444 411 A N 2.770 125.566 122.820 -0.039 0.000 2.566 411 A HA 0.606 4.925 4.320 -0.001 0.000 0.297 411 A C -1.349 176.302 177.584 0.112 0.000 1.059 411 A CA -0.737 51.278 52.037 -0.037 0.000 0.691 411 A CB 1.072 20.062 19.000 -0.018 0.000 1.282 411 A HN 0.947 nan 8.150 nan 0.000 0.401 412 H N 2.075 121.092 119.070 -0.089 0.000 2.488 412 H HA 0.414 4.969 4.556 -0.001 0.000 0.322 412 H C -0.673 174.638 175.328 -0.029 0.000 1.078 412 H CA -0.647 55.372 56.048 -0.048 0.000 1.260 412 H CB 1.199 30.931 29.762 -0.051 0.000 1.425 412 H HN 0.413 nan 8.280 nan 0.000 0.471 413 I N 2.957 123.557 120.570 0.050 0.000 2.312 413 I HA 0.185 4.354 4.170 -0.001 0.000 0.290 413 I C 0.546 176.640 176.117 -0.039 0.000 1.008 413 I CA -0.563 60.750 61.300 0.022 0.000 1.226 413 I CB 0.750 38.767 38.000 0.028 0.000 1.371 413 I HN 0.567 nan 8.210 nan 0.000 0.468 414 A N 5.939 128.745 122.820 -0.022 0.000 2.396 414 A HA 0.687 5.006 4.320 -0.001 0.000 0.279 414 A C 0.309 177.798 177.584 -0.159 0.000 1.165 414 A CA -0.264 51.738 52.037 -0.059 0.000 0.824 414 A CB 0.090 19.093 19.000 0.006 0.000 1.100 414 A HN 0.862 nan 8.150 nan 0.000 0.516 415 A N 2.895 125.506 122.820 -0.349 0.000 2.365 415 A HA 0.776 5.096 4.320 -0.001 0.000 0.318 415 A C -0.670 176.633 177.584 -0.468 0.000 1.091 415 A CA -0.477 51.182 52.037 -0.630 0.000 0.763 415 A CB 1.312 19.422 19.000 -1.482 0.000 1.248 415 A HN 0.793 nan 8.150 nan 0.000 0.442 416 D N -0.576 119.686 120.400 -0.230 0.000 2.626 416 D HA 0.690 5.329 4.640 -0.001 0.000 0.278 416 D C -0.246 176.089 176.300 0.058 0.000 1.211 416 D CA 0.935 54.937 54.000 0.004 0.000 0.903 416 D CB 2.093 42.900 40.800 0.012 0.000 1.408 416 D HN 1.731 nan 8.370 nan 0.000 0.454 417 G N -0.187 108.670 108.800 0.095 0.000 2.674 417 G HA2 0.016 3.975 3.960 -0.001 0.000 0.686 417 G HA3 0.016 3.975 3.960 -0.001 0.000 0.686 417 G C 0.840 175.790 174.900 0.084 0.000 1.195 417 G CA 0.501 45.644 45.100 0.071 0.000 0.776 417 G HN 0.806 nan 8.290 nan 0.000 0.654 418 S N -0.354 115.378 115.700 0.053 0.000 2.380 418 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 418 S C 2.356 176.971 174.600 0.026 0.000 1.043 418 S CA 2.487 60.714 58.200 0.045 0.000 1.038 418 S CB -0.448 62.780 63.200 0.046 0.000 0.872 418 S HN 1.505 nan 8.310 nan 0.000 0.456 419 V N 0.935 120.834 119.914 -0.025 0.000 2.307 419 V HA -0.069 4.050 4.120 -0.001 0.000 0.245 419 V C 2.123 178.034 176.094 -0.304 0.000 1.045 419 V CA 2.001 64.205 62.300 -0.160 0.000 1.024 419 V CB -1.012 30.631 31.823 -0.301 0.000 0.651 419 V HN 0.545 nan 8.190 nan 0.000 0.449 420 F N 1.719 121.451 119.950 -0.364 0.000 2.146 420 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 420 F C 2.262 178.042 175.800 -0.033 0.000 1.096 420 F CA 1.734 59.603 58.000 -0.218 0.000 1.275 420 F CB -0.254 38.703 39.000 -0.071 0.000 1.008 420 F HN 0.181 nan 8.300 nan 0.000 0.480 421 N N 0.105 118.814 118.700 0.016 0.000 2.300 421 N HA -0.041 4.698 4.740 -0.001 0.000 0.179 421 N C 1.574 177.044 175.510 -0.067 0.000 1.016 421 N CA 0.999 54.029 53.050 -0.034 0.000 0.876 421 N CB -0.096 38.438 38.487 0.079 0.000 0.979 421 N HN 0.295 nan 8.380 nan 0.000 0.432 422 R N -1.619 118.863 120.500 -0.029 0.000 2.507 422 R HA 0.177 4.516 4.340 -0.001 0.000 0.230 422 R C -0.367 175.938 176.300 0.008 0.000 0.897 422 R CA -0.320 55.772 56.100 -0.013 0.000 1.006 422 R CB 0.188 30.490 30.300 0.004 0.000 1.341 422 R HN 0.077 nan 8.270 nan 0.000 0.604 423 Y N 4.622 124.886 120.300 -0.060 0.000 2.569 423 Y HA 0.111 4.661 4.550 -0.001 0.000 0.332 423 Y C -1.980 173.944 175.900 0.040 0.000 1.120 423 Y CA -2.511 55.589 58.100 -0.001 0.000 1.416 423 Y CB 0.524 38.993 38.460 0.014 0.000 1.210 423 Y HN -0.007 nan 8.280 nan 0.000 0.528 424 P HA 0.011 nan 4.420 nan 0.000 0.262 424 P C 0.581 177.901 177.300 0.033 0.000 1.182 424 P CA 1.284 64.289 63.100 -0.159 0.000 0.761 424 P CB 0.577 32.112 31.700 -0.275 0.000 0.795 425 G N 2.558 111.388 108.800 0.050 0.000 2.233 425 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.270 425 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.270 425 G C 0.658 175.647 174.900 0.148 0.000 1.011 425 G CA 0.579 45.724 45.100 0.075 0.000 0.762 425 G HN 0.580 nan 8.290 nan 0.000 0.511 426 Y N 0.531 120.897 120.300 0.110 0.000 2.242 426 Y HA -0.011 4.538 4.550 -0.001 0.000 0.291 426 Y C 2.682 178.626 175.900 0.074 0.000 1.137 426 Y CA 2.401 60.580 58.100 0.131 0.000 1.181 426 Y CB -0.086 38.466 38.460 0.154 0.000 0.989 426 Y HN 0.366 nan 8.280 nan 0.000 0.527 427 K N -0.145 120.333 120.400 0.132 0.000 2.097 427 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 427 K C 1.773 178.391 176.600 0.030 0.000 1.049 427 K CA 1.803 58.140 56.287 0.083 0.000 0.933 427 K CB -0.108 32.387 32.500 -0.007 0.000 0.717 427 K HN 0.244 nan 8.250 nan 0.000 0.442 428 E N 0.889 121.093 120.200 0.007 0.000 2.150 428 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 428 E C 1.597 178.194 176.600 -0.004 0.000 0.985 428 E CA 1.155 57.555 56.400 0.000 0.000 0.814 428 E CB 0.115 29.816 29.700 0.002 0.000 0.752 428 E HN 0.196 nan 8.360 nan 0.000 0.466 429 K N 0.204 120.576 120.400 -0.047 0.000 2.001 429 K HA -0.016 4.303 4.320 -0.001 0.000 0.208 429 K C 2.197 178.740 176.600 -0.095 0.000 1.048 429 K CA 1.153 57.388 56.287 -0.087 0.000 0.932 429 K CB -0.222 32.175 32.500 -0.172 0.000 0.715 429 K HN 0.099 nan 8.250 nan 0.000 0.437 430 A N 1.578 124.297 122.820 -0.167 0.000 1.908 430 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 430 A C 2.375 180.010 177.584 0.085 0.000 1.181 430 A CA 2.071 54.069 52.037 -0.064 0.000 0.627 430 A CB -0.856 18.134 19.000 -0.016 0.000 0.818 430 A HN 0.363 nan 8.150 nan 0.000 0.445 431 A N -1.602 121.283 122.820 0.108 0.000 1.877 431 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 431 A C 2.186 179.945 177.584 0.292 0.000 1.186 431 A CA 1.777 53.937 52.037 0.205 0.000 0.620 431 A CB -0.509 18.524 19.000 0.054 0.000 0.822 431 A HN 0.459 nan 8.150 nan 0.000 0.443 432 Q N -0.420 119.482 119.800 0.170 0.000 2.170 432 Q HA -0.107 4.232 4.340 -0.001 0.000 0.203 432 Q C 2.300 178.367 176.000 0.111 0.000 0.976 432 Q CA 1.627 57.523 55.803 0.154 0.000 0.858 432 Q CB -0.508 28.279 28.738 0.083 0.000 0.907 432 Q HN 0.613 nan 8.270 nan 0.000 0.433 433 A N 0.402 123.270 122.820 0.079 0.000 1.873 433 A HA -0.121 4.198 4.320 -0.001 0.000 0.215 433 A C 2.255 179.857 177.584 0.031 0.000 1.186 433 A CA 0.993 53.053 52.037 0.038 0.000 0.616 433 A CB -0.747 18.265 19.000 0.021 0.000 0.823 433 A HN 0.379 nan 8.150 nan 0.000 0.442 434 L N -0.621 120.669 121.223 0.111 0.000 2.079 434 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 434 L C 2.651 179.429 176.870 -0.153 0.000 1.081 434 L CA 1.890 56.799 54.840 0.115 0.000 0.752 434 L CB -0.338 41.953 42.059 0.386 0.000 0.896 434 L HN 0.464 nan 8.230 nan 0.000 0.433 435 K N -0.040 120.368 120.400 0.013 0.000 2.097 435 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 435 K C 1.535 178.023 176.600 -0.186 0.000 1.049 435 K CA 1.614 57.843 56.287 -0.097 0.000 0.933 435 K CB 0.058 32.665 32.500 0.179 0.000 0.717 435 K HN 0.217 nan 8.250 nan 0.000 0.442 436 D N 0.444 120.781 120.400 -0.105 0.000 2.219 436 D HA -0.103 4.536 4.640 -0.001 0.000 0.205 436 D C 1.680 177.863 176.300 -0.196 0.000 0.970 436 D CA 0.841 54.774 54.000 -0.111 0.000 0.851 436 D CB 0.060 40.826 40.800 -0.056 0.000 0.943 436 D HN 0.217 nan 8.370 nan 0.000 0.488 437 I N -0.677 119.720 120.570 -0.287 0.000 2.188 437 I HA -0.214 3.955 4.170 -0.001 0.000 0.237 437 I C 1.628 177.406 176.117 -0.565 0.000 1.073 437 I CA 0.939 61.978 61.300 -0.436 0.000 1.359 437 I CB -0.236 37.425 38.000 -0.566 0.000 1.083 437 I HN -0.043 nan 8.210 nan 0.000 0.412 438 Y N 0.267 120.178 120.300 -0.647 0.000 2.546 438 Y HA 0.092 4.641 4.550 -0.001 0.000 0.287 438 Y C 0.846 176.357 175.900 -0.648 0.000 1.158 438 Y CA 0.254 57.898 58.100 -0.760 0.000 1.307 438 Y CB -0.554 37.123 38.460 -1.305 0.000 1.036 438 Y HN 0.212 nan 8.280 nan 0.000 0.532 439 N N 0.351 118.805 118.700 -0.409 0.000 2.714 439 N HA -0.196 4.543 4.740 -0.001 0.000 0.253 439 N C -1.202 174.261 175.510 -0.078 0.000 1.024 439 N CA -0.168 52.766 53.050 -0.193 0.000 0.726 439 N CB -0.640 37.779 38.487 -0.114 0.000 0.908 439 N HN 0.290 nan 8.380 nan 0.000 0.542 440 W N 0.641 121.932 121.300 -0.014 0.000 2.216 440 W HA 0.120 4.779 4.660 -0.002 0.000 0.326 440 W C 1.062 177.555 176.519 -0.044 0.000 1.319 440 W CA -0.129 57.182 57.345 -0.057 0.000 1.213 440 W CB 0.113 29.471 29.460 -0.169 0.000 1.171 440 W HN 0.214 nan 8.180 nan 0.000 0.557 441 D N 2.643 123.167 120.400 0.207 0.000 2.741 441 D HA 0.314 4.953 4.640 -0.001 0.000 0.233 441 D C -0.973 175.387 176.300 0.099 0.000 1.160 441 D CA 0.201 54.273 54.000 0.120 0.000 1.003 441 D CB -0.139 40.712 40.800 0.086 0.000 1.064 441 D HN -0.080 nan 8.370 nan 0.000 0.503 442 V N 1.947 121.930 119.914 0.115 0.000 2.760 442 V HA 0.225 4.344 4.120 -0.001 0.000 0.309 442 V C 0.909 177.082 176.094 0.131 0.000 1.077 442 V CA -0.705 61.653 62.300 0.097 0.000 0.910 442 V CB 2.161 34.024 31.823 0.068 0.000 1.008 442 V HN 0.213 nan 8.190 nan 0.000 0.424 443 E N 1.600 121.861 120.200 0.102 0.000 2.190 443 E HA 0.087 4.436 4.350 -0.001 0.000 0.191 443 E C -0.024 176.637 176.600 0.102 0.000 0.978 443 E CA 0.547 57.004 56.400 0.094 0.000 0.839 443 E CB 0.410 30.145 29.700 0.058 0.000 0.787 443 E HN 0.521 nan 8.360 nan 0.000 0.473 444 K N 1.021 121.479 120.400 0.096 0.000 2.221 444 K HA 0.249 4.568 4.320 -0.001 0.000 0.258 444 K C 0.803 177.411 176.600 0.013 0.000 0.944 444 K CA -0.255 56.059 56.287 0.044 0.000 0.823 444 K CB 1.526 34.034 32.500 0.013 0.000 1.113 444 K HN 0.016 nan 8.250 nan 0.000 0.431 445 M N 0.403 119.902 119.600 -0.170 0.000 2.460 445 M HA -0.060 4.419 4.480 -0.001 0.000 0.263 445 M C 0.576 176.649 176.300 -0.377 0.000 1.071 445 M CA 1.505 56.434 55.300 -0.618 0.000 1.096 445 M CB -0.200 32.110 32.600 -0.482 0.000 1.408 445 M HN 0.500 nan 8.290 nan 0.000 0.463 446 E N 1.235 121.343 120.200 -0.155 0.000 2.274 446 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 446 E C 0.656 177.224 176.600 -0.052 0.000 0.996 446 E CA 0.867 57.214 56.400 -0.088 0.000 0.840 446 E CB -0.065 29.603 29.700 -0.052 0.000 0.772 446 E HN 0.654 nan 8.360 nan 0.000 0.491 447 D N -0.127 120.260 120.400 -0.022 0.000 2.349 447 D HA 0.028 4.667 4.640 -0.001 0.000 0.214 447 D C -0.006 176.266 176.300 -0.046 0.000 1.063 447 D CA 0.083 54.071 54.000 -0.019 0.000 0.847 447 D CB -0.063 40.733 40.800 -0.007 0.000 0.933 447 D HN 0.265 nan 8.370 nan 0.000 0.513 448 H N 1.166 120.090 119.070 -0.244 0.000 3.034 448 H HA -0.021 4.534 4.556 -0.001 0.000 0.324 448 H C -1.243 173.723 175.328 -0.605 0.000 1.015 448 H CA -1.035 54.705 56.048 -0.513 0.000 1.429 448 H CB 1.272 30.817 29.762 -0.362 0.000 1.429 448 H HN -0.077 nan 8.280 nan 0.000 0.585 449 P HA -0.111 nan 4.420 nan 0.000 0.215 449 P C 0.079 177.163 177.300 -0.360 0.000 1.157 449 P CA 1.367 64.105 63.100 -0.603 0.000 0.868 449 P CB 0.386 31.639 31.700 -0.745 0.000 0.788 450 I N -0.095 120.227 120.570 -0.413 0.000 2.362 450 I HA 0.262 4.431 4.170 -0.001 0.000 0.289 450 I C 0.163 176.316 176.117 0.060 0.000 0.994 450 I CA -0.562 60.716 61.300 -0.036 0.000 1.158 450 I CB 1.318 39.402 38.000 0.141 0.000 1.315 450 I HN -0.025 nan 8.210 nan 0.000 0.451 451 Q N 5.603 125.437 119.800 0.056 0.000 2.501 451 Q HA 0.710 5.049 4.340 -0.001 0.000 0.288 451 Q C -1.802 174.198 176.000 -0.000 0.000 1.051 451 Q CA -1.171 54.659 55.803 0.045 0.000 0.788 451 Q CB 2.461 31.179 28.738 -0.033 0.000 1.469 451 Q HN 0.331 nan 8.270 nan 0.000 0.416 452 L N 1.637 122.886 121.223 0.043 0.000 2.282 452 L HA 0.594 4.934 4.340 -0.001 0.000 0.288 452 L C -0.377 176.528 176.870 0.058 0.000 1.033 452 L CA -0.461 54.410 54.840 0.052 0.000 0.807 452 L CB 1.791 43.961 42.059 0.186 0.000 1.209 452 L HN 0.618 nan 8.230 nan 0.000 0.423 453 V N 0.378 120.270 119.914 -0.036 0.000 2.919 453 V HA 0.916 5.035 4.120 -0.001 0.000 0.316 453 V C 0.265 176.409 176.094 0.082 0.000 1.077 453 V CA -1.246 61.062 62.300 0.014 0.000 0.977 453 V CB 1.617 33.364 31.823 -0.126 0.000 1.039 453 V HN 0.818 nan 8.190 nan 0.000 0.441 454 A N 2.165 125.103 122.820 0.196 0.000 2.491 454 A HA 0.684 5.003 4.320 -0.001 0.000 0.261 454 A C 0.796 178.442 177.584 0.103 0.000 1.101 454 A CA 0.365 52.541 52.037 0.231 0.000 0.772 454 A CB -0.593 18.548 19.000 0.235 0.000 1.043 454 A HN 2.105 nan 8.150 nan 0.000 0.501 455 A N 3.220 126.069 122.820 0.048 0.000 2.406 455 A HA 0.457 4.776 4.320 -0.001 0.000 0.243 455 A C 0.609 178.247 177.584 0.089 0.000 1.082 455 A CA -0.275 51.788 52.037 0.043 0.000 0.786 455 A CB 0.129 19.127 19.000 -0.004 0.000 1.029 455 A HN 0.838 nan 8.150 nan 0.000 0.495 456 E N 0.199 120.460 120.200 0.101 0.000 2.351 456 E HA 0.102 4.451 4.350 -0.001 0.000 0.255 456 E C -0.698 175.944 176.600 0.070 0.000 1.188 456 E CA -0.427 56.049 56.400 0.126 0.000 0.940 456 E CB 0.497 30.299 29.700 0.171 0.000 1.094 456 E HN 0.677 nan 8.360 nan 0.000 0.474 457 D N 0.044 120.477 120.400 0.056 0.000 2.356 457 D HA 0.032 4.671 4.640 -0.001 0.000 0.272 457 D C 1.037 177.323 176.300 -0.024 0.000 1.337 457 D CA 0.296 54.307 54.000 0.018 0.000 0.970 457 D CB 0.281 41.091 40.800 0.016 0.000 1.092 457 D HN 0.492 nan 8.370 nan 0.000 0.516 458 G N 2.342 111.138 108.800 -0.006 0.000 2.394 458 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.215 458 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.215 458 G C 1.431 176.319 174.900 -0.020 0.000 1.165 458 G CA 0.740 45.829 45.100 -0.018 0.000 0.784 458 G HN 0.557 nan 8.290 nan 0.000 0.535 459 S N -0.049 115.649 115.700 -0.003 0.000 2.496 459 S HA 0.307 4.776 4.470 -0.001 0.000 0.224 459 S C 1.893 176.508 174.600 0.024 0.000 0.996 459 S CA 1.008 59.218 58.200 0.015 0.000 0.927 459 S CB 0.218 63.436 63.200 0.030 0.000 0.774 459 S HN 0.440 nan 8.310 nan 0.000 0.524 460 G N 1.470 110.269 108.800 -0.001 0.000 2.534 460 G HA2 0.207 4.166 3.960 -0.001 0.000 0.224 460 G HA3 0.207 4.166 3.960 -0.001 0.000 0.224 460 G C 1.150 176.008 174.900 -0.070 0.000 1.822 460 G CA 0.403 45.495 45.100 -0.013 0.000 0.805 460 G HN 0.280 nan 8.290 nan 0.000 0.649 461 V N 2.190 122.018 119.914 -0.143 0.000 2.317 461 V HA -0.166 3.953 4.120 -0.001 0.000 0.251 461 V C 3.110 179.052 176.094 -0.254 0.000 1.065 461 V CA 2.401 64.520 62.300 -0.303 0.000 1.049 461 V CB -1.232 30.232 31.823 -0.599 0.000 0.651 461 V HN 0.496 nan 8.190 nan 0.000 0.450 462 G N -0.441 108.262 108.800 -0.162 0.000 2.459 462 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 462 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 462 G C 1.762 176.606 174.900 -0.093 0.000 1.183 462 G CA 1.084 46.117 45.100 -0.112 0.000 0.776 462 G HN 0.654 nan 8.290 nan 0.000 0.552 463 A N 0.954 123.741 122.820 -0.055 0.000 1.972 463 A HA 0.278 4.597 4.320 -0.001 0.000 0.219 463 A C 2.767 180.324 177.584 -0.045 0.000 1.169 463 A CA 2.200 54.224 52.037 -0.021 0.000 0.635 463 A CB -0.625 18.398 19.000 0.038 0.000 0.810 463 A HN 0.774 nan 8.150 nan 0.000 0.446 464 A N 0.077 122.853 122.820 -0.072 0.000 1.873 464 A HA -0.043 4.276 4.320 -0.001 0.000 0.215 464 A C 2.060 179.491 177.584 -0.255 0.000 1.186 464 A CA 1.446 53.434 52.037 -0.082 0.000 0.616 464 A CB -0.586 18.395 19.000 -0.033 0.000 0.823 464 A HN 0.477 nan 8.150 nan 0.000 0.442 465 I N 0.062 120.460 120.570 -0.288 0.000 2.361 465 I HA -0.247 3.922 4.170 -0.001 0.000 0.251 465 I C 2.129 178.079 176.117 -0.278 0.000 1.133 465 I CA 1.069 62.152 61.300 -0.362 0.000 1.413 465 I CB -0.268 37.529 38.000 -0.337 0.000 1.073 465 I HN 0.319 nan 8.210 nan 0.000 0.424 466 I N 0.660 121.124 120.570 -0.176 0.000 2.353 466 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 466 I C 2.819 178.856 176.117 -0.133 0.000 1.119 466 I CA 1.093 62.327 61.300 -0.111 0.000 1.417 466 I CB -0.603 37.365 38.000 -0.054 0.000 1.078 466 I HN 0.173 nan 8.210 nan 0.000 0.421 467 A N 0.238 122.963 122.820 -0.157 0.000 1.940 467 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 467 A C 2.581 179.992 177.584 -0.288 0.000 1.176 467 A CA 1.940 53.898 52.037 -0.132 0.000 0.631 467 A CB -1.268 17.716 19.000 -0.026 0.000 0.814 467 A HN 0.613 nan 8.150 nan 0.000 0.446 468 C N -0.333 118.542 119.300 -0.708 0.000 2.436 468 C HA -0.054 4.405 4.460 -0.001 0.000 0.277 468 C C 2.596 177.390 174.990 -0.327 0.000 1.241 468 C CA 1.256 59.706 59.018 -0.946 0.000 1.721 468 C CB -1.517 25.479 27.740 -1.240 0.000 2.043 468 C HN 0.585 nan 8.230 nan 0.000 0.472 469 L N 0.457 121.544 121.223 -0.227 0.000 2.201 469 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 469 L C 2.655 179.495 176.870 -0.051 0.000 1.105 469 L CA 1.909 56.693 54.840 -0.094 0.000 0.775 469 L CB -0.955 41.074 42.059 -0.051 0.000 0.913 469 L HN 0.447 nan 8.230 nan 0.000 0.440 470 T N -1.669 112.850 114.554 -0.057 0.000 2.896 470 T HA -0.169 4.180 4.350 -0.001 0.000 0.263 470 T C 1.820 176.516 174.700 -0.008 0.000 1.050 470 T CA 0.844 62.931 62.100 -0.022 0.000 1.140 470 T CB -0.041 68.817 68.868 -0.018 0.000 0.877 470 T HN 0.134 nan 8.240 nan 0.000 0.457 471 Q N 1.809 121.610 119.800 0.002 0.000 2.119 471 Q HA 0.004 4.343 4.340 -0.001 0.000 0.201 471 Q C 2.105 178.132 176.000 0.044 0.000 0.972 471 Q CA 1.580 57.412 55.803 0.048 0.000 0.847 471 Q CB -0.256 28.564 28.738 0.137 0.000 0.903 471 Q HN 0.476 nan 8.270 nan 0.000 0.433 472 K N -0.454 119.964 120.400 0.030 0.000 2.063 472 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 472 K C 2.069 178.680 176.600 0.018 0.000 1.048 472 K CA 1.400 57.705 56.287 0.029 0.000 0.928 472 K CB 0.005 32.514 32.500 0.016 0.000 0.713 472 K HN 0.133 nan 8.250 nan 0.000 0.442 473 R N 0.009 120.514 120.500 0.009 0.000 2.075 473 R HA 0.016 4.355 4.340 -0.001 0.000 0.226 473 R C 2.412 178.713 176.300 0.001 0.000 1.114 473 R CA 1.067 57.170 56.100 0.005 0.000 0.972 473 R CB -0.209 30.093 30.300 0.003 0.000 0.869 473 R HN 0.189 nan 8.270 nan 0.000 0.437 474 L N 0.175 121.398 121.223 -0.000 0.000 2.093 474 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 474 L C 2.582 179.452 176.870 -0.001 0.000 1.085 474 L CA 1.144 55.980 54.840 -0.006 0.000 0.755 474 L CB -0.443 41.611 42.059 -0.009 0.000 0.904 474 L HN 0.234 nan 8.230 nan 0.000 0.435 475 A N -0.260 122.566 122.820 0.010 0.000 1.969 475 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 475 A C 2.374 179.963 177.584 0.008 0.000 1.169 475 A CA 1.592 53.635 52.037 0.011 0.000 0.635 475 A CB -0.484 18.530 19.000 0.023 0.000 0.810 475 A HN 0.396 nan 8.150 nan 0.000 0.445 476 A N -2.021 120.804 122.820 0.008 0.000 2.132 476 A HA 0.430 4.749 4.320 -0.001 0.000 0.213 476 A C 1.638 179.223 177.584 0.001 0.000 1.154 476 A CA 1.194 53.235 52.037 0.006 0.000 0.753 476 A CB -0.553 18.453 19.000 0.009 0.000 0.826 476 A HN 1.877 nan 8.150 nan 0.000 0.469 477 G N -0.356 108.442 108.800 -0.003 0.000 2.215 477 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.198 477 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.198 477 G C -0.151 174.743 174.900 -0.009 0.000 1.047 477 G CA 0.074 45.169 45.100 -0.008 0.000 0.747 477 G HN 0.370 nan 8.290 nan 0.000 0.495 478 K N 0.261 120.656 120.400 -0.008 0.000 2.123 478 K HA 0.664 4.983 4.320 -0.001 0.000 0.248 478 K C 0.452 177.042 176.600 -0.017 0.000 0.969 478 K CA -0.531 55.752 56.287 -0.007 0.000 0.882 478 K CB 1.526 34.026 32.500 0.000 0.000 1.080 478 K HN 0.169 nan 8.250 nan 0.000 0.441 479 S N 0.491 116.181 115.700 -0.016 0.000 2.601 479 S HA 0.209 4.678 4.470 -0.001 0.000 0.271 479 S C 0.664 175.244 174.600 -0.033 0.000 1.305 479 S CA -0.794 57.384 58.200 -0.036 0.000 1.022 479 S CB 0.813 63.994 63.200 -0.032 0.000 0.940 479 S HN 0.477 nan 8.310 nan 0.000 0.525 480 V N -1.320 118.539 119.914 -0.091 0.000 2.967 480 V HA 0.763 4.883 4.120 -0.001 0.000 0.364 480 V C 0.341 176.226 176.094 -0.348 0.000 1.373 480 V CA 0.085 62.325 62.300 -0.099 0.000 1.193 480 V CB -0.381 31.397 31.823 -0.075 0.000 1.236 480 V HN 0.979 nan 8.190 nan 0.000 0.582 481 G N 0.759 109.266 108.800 -0.488 0.000 2.341 481 G HA2 0.507 4.466 3.960 -0.001 0.000 0.299 481 G HA3 0.507 4.466 3.960 -0.001 0.000 0.299 481 G C -0.906 173.625 174.900 -0.615 0.000 1.274 481 G CA -0.353 44.080 45.100 -1.112 0.000 0.853 481 G HN 0.783 nan 8.290 nan 0.000 0.493 482 I N -0.898 119.349 120.570 -0.538 0.000 2.938 482 I HA 0.469 4.638 4.170 -0.001 0.000 0.285 482 I C 0.767 176.808 176.117 -0.127 0.000 1.182 482 I CA -0.807 60.399 61.300 -0.156 0.000 1.388 482 I CB 0.684 38.657 38.000 -0.045 0.000 1.390 482 I HN 0.625 nan 8.210 nan 0.000 0.600 483 K N 3.411 123.778 120.400 -0.056 0.000 2.401 483 K HA 0.350 4.669 4.320 -0.001 0.000 0.278 483 K C 0.679 177.247 176.600 -0.054 0.000 1.018 483 K CA 0.100 56.357 56.287 -0.049 0.000 0.981 483 K CB 0.418 32.905 32.500 -0.022 0.000 0.933 483 K HN 1.214 nan 8.250 nan 0.000 0.477 484 G N 1.091 109.857 108.800 -0.057 0.000 2.198 484 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.257 484 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.257 484 G C -0.056 174.803 174.900 -0.069 0.000 1.042 484 G CA 0.644 45.712 45.100 -0.053 0.000 0.791 484 G HN 1.149 nan 8.290 nan 0.000 0.502 485 E N 0.000 120.142 120.200 -0.097 0.000 2.725 485 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 485 E CA 0.000 56.327 56.400 -0.121 0.000 0.976 485 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440