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 2vnj_1_A DATA FIRST_RESID 16 DATA SEQUENCE PDAQTVTSVR HWTDTLFSFR VTRPQTLRFR SGEFVMIGLL DDNGKPIMRA DATA SEQUENCE YSIASPAWDE ELEFYSIKVP DGPLTSRLQH IKVGEQIILR PKPVGTLVID DATA SEQUENCE ALLPGKRLWF LATGTGIAPF ASLMREPEAY EKFDEVIMMH ACRTVAELEY DATA SEQUENCE GRQLVEALQE DPLIGELVEG KLKYYPTTTR EEFHHMGRIT DNLASGKVFE DATA SEQUENCE DLGIAPMNPE TDRAMVCGSL AFNVDVMKVL ESYGLREGAN SEPREFVVEK DATA SEQUENCE AFVGEGI 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.302 177.300 0.004 0.000 1.155 16 P CA 0.000 63.101 63.100 0.002 0.000 0.800 16 P CB 0.000 31.701 31.700 0.002 0.000 0.726 17 D N 0.715 121.118 120.400 0.006 0.000 2.346 17 D HA 0.497 5.154 4.640 0.027 0.000 0.260 17 D C -0.302 176.003 176.300 0.009 0.000 1.252 17 D CA 0.214 54.220 54.000 0.010 0.000 0.895 17 D CB 0.267 41.075 40.800 0.013 0.000 1.097 17 D HN 0.594 nan 8.370 nan 0.000 0.489 18 A N 3.107 125.933 122.820 0.011 0.000 2.312 18 A HA 0.595 4.931 4.320 0.027 0.000 0.326 18 A C -0.352 177.245 177.584 0.022 0.000 1.172 18 A CA -0.763 51.280 52.037 0.011 0.000 0.821 18 A CB 1.024 20.027 19.000 0.006 0.000 1.166 18 A HN 0.361 nan 8.150 nan 0.000 0.493 19 Q N 0.303 120.121 119.800 0.029 0.000 2.423 19 Q HA 0.552 4.908 4.340 0.027 0.000 0.278 19 Q C -1.044 174.986 176.000 0.051 0.000 1.097 19 Q CA -0.421 55.411 55.803 0.048 0.000 0.809 19 Q CB 2.132 30.914 28.738 0.073 0.000 1.391 19 Q HN 0.717 nan 8.270 nan 0.000 0.428 20 T N 0.230 114.819 114.554 0.059 0.000 2.829 20 T HA 0.427 4.794 4.350 0.027 0.000 0.282 20 T C 0.152 174.905 174.700 0.088 0.000 0.990 20 T CA -0.549 61.585 62.100 0.057 0.000 1.028 20 T CB 1.191 70.085 68.868 0.043 0.000 0.951 20 T HN 0.231 nan 8.240 nan 0.000 0.460 21 V N 4.102 124.067 119.914 0.084 0.000 2.521 21 V HA 0.134 4.271 4.120 0.027 0.000 0.286 21 V C 1.696 177.854 176.094 0.106 0.000 1.034 21 V CA 0.322 62.700 62.300 0.129 0.000 1.045 21 V CB 0.616 32.483 31.823 0.074 0.000 0.974 21 V HN 1.202 nan 8.190 nan 0.000 0.480 22 T N -0.025 114.605 114.554 0.126 0.000 3.023 22 T HA 0.186 4.552 4.350 0.027 0.000 0.249 22 T C 0.581 175.338 174.700 0.095 0.000 1.050 22 T CA 0.478 62.634 62.100 0.092 0.000 1.088 22 T CB 0.287 69.203 68.868 0.079 0.000 0.946 22 T HN 0.785 nan 8.240 nan 0.000 0.480 23 S N -0.233 115.545 115.700 0.130 0.000 2.547 23 S HA 0.715 5.201 4.470 0.027 0.000 0.270 23 S C -1.569 173.139 174.600 0.180 0.000 1.150 23 S CA -0.816 57.458 58.200 0.124 0.000 0.850 23 S CB 2.168 65.430 63.200 0.104 0.000 1.118 23 S HN 0.217 nan 8.310 nan 0.000 0.461 24 V N 1.255 121.258 119.914 0.148 0.000 2.888 24 V HA 0.714 4.851 4.120 0.027 0.000 0.309 24 V C -0.811 175.338 176.094 0.092 0.000 1.114 24 V CA -0.740 61.665 62.300 0.175 0.000 0.940 24 V CB 2.163 34.077 31.823 0.152 0.000 1.021 24 V HN 0.986 nan 8.190 nan 0.000 0.426 25 R N 2.225 122.750 120.500 0.042 0.000 2.515 25 R HA 0.509 4.866 4.340 0.027 0.000 0.291 25 R C -1.187 174.941 176.300 -0.287 0.000 1.046 25 R CA -0.699 55.304 56.100 -0.162 0.000 0.914 25 R CB 1.725 31.839 30.300 -0.310 0.000 1.191 25 R HN 0.752 nan 8.270 nan 0.000 0.435 26 H N 1.551 120.491 119.070 -0.217 0.000 2.489 26 H HA 0.064 4.635 4.556 0.025 0.000 0.322 26 H C -0.078 175.099 175.328 -0.251 0.000 1.091 26 H CA 0.019 56.015 56.048 -0.086 0.000 1.291 26 H CB 1.364 31.094 29.762 -0.053 0.000 1.436 26 H HN 0.682 nan 8.280 nan 0.000 0.480 27 W N 1.580 123.023 121.300 0.238 0.000 2.640 27 W HA -0.027 4.651 4.660 0.030 0.000 0.271 27 W C 0.951 177.568 176.519 0.164 0.000 1.218 27 W CA 0.569 58.036 57.345 0.203 0.000 1.382 27 W CB 0.648 30.252 29.460 0.239 0.000 1.067 27 W HN 0.516 nan 8.180 nan 0.000 0.590 28 T N -3.615 111.148 114.554 0.348 0.000 2.671 28 T HA 0.108 4.475 4.350 0.027 0.000 0.300 28 T C 0.376 175.178 174.700 0.170 0.000 1.238 28 T CA -0.050 62.179 62.100 0.215 0.000 1.020 28 T CB 1.345 70.323 68.868 0.183 0.000 1.503 28 T HN -0.012 nan 8.240 nan 0.000 0.497 29 D N 0.268 120.728 120.400 0.100 0.000 2.350 29 D HA -0.033 4.623 4.640 0.027 0.000 0.216 29 D C 1.479 177.818 176.300 0.065 0.000 0.968 29 D CA 1.456 55.491 54.000 0.058 0.000 0.894 29 D CB -0.549 40.265 40.800 0.023 0.000 0.909 29 D HN 0.788 nan 8.370 nan 0.000 0.520 30 T N -2.779 111.828 114.554 0.089 0.000 3.111 30 T HA 0.423 4.789 4.350 0.027 0.000 0.284 30 T C 0.375 175.136 174.700 0.101 0.000 0.983 30 T CA -0.579 61.562 62.100 0.069 0.000 0.900 30 T CB -0.031 68.848 68.868 0.018 0.000 1.132 30 T HN 0.028 nan 8.240 nan 0.000 0.531 31 L N 2.062 123.395 121.223 0.184 0.000 2.464 31 L HA 0.806 5.162 4.340 0.027 0.000 0.266 31 L C -1.391 175.712 176.870 0.388 0.000 0.965 31 L CA -1.354 53.583 54.840 0.161 0.000 0.833 31 L CB 2.332 44.443 42.059 0.086 0.000 1.296 31 L HN 0.375 nan 8.230 nan 0.000 0.405 32 F N 0.574 120.533 119.950 0.016 0.000 2.668 32 F HA 0.857 5.398 4.527 0.022 0.000 0.309 32 F C -0.832 175.058 175.800 0.149 0.000 1.117 32 F CA -0.968 57.059 58.000 0.045 0.000 0.951 32 F CB 1.526 40.266 39.000 -0.433 0.000 1.323 32 F HN 0.358 nan 8.300 nan 0.000 0.451 33 S N 1.481 117.306 115.700 0.207 0.000 2.599 33 S HA 0.952 5.439 4.470 0.027 0.000 0.294 33 S C -1.238 173.515 174.600 0.254 0.000 1.094 33 S CA -0.640 57.613 58.200 0.088 0.000 0.931 33 S CB 2.215 65.540 63.200 0.210 0.000 1.093 33 S HN 1.428 nan 8.310 nan 0.000 0.488 34 F N -1.585 118.393 119.950 0.047 0.000 2.678 34 F HA 0.786 5.324 4.527 0.020 0.000 0.308 34 F C -1.022 174.842 175.800 0.107 0.000 1.118 34 F CA -1.275 56.784 58.000 0.099 0.000 0.959 34 F CB 1.317 40.393 39.000 0.127 0.000 1.305 34 F HN 0.626 nan 8.300 nan 0.000 0.443 35 R N 1.738 122.364 120.500 0.209 0.000 2.637 35 R HA 0.846 5.203 4.340 0.027 0.000 0.291 35 R C -1.056 175.366 176.300 0.204 0.000 0.963 35 R CA -1.226 54.923 56.100 0.082 0.000 0.901 35 R CB 2.566 32.888 30.300 0.037 0.000 1.160 35 R HN 0.781 nan 8.270 nan 0.000 0.457 36 V N -1.958 118.053 119.914 0.162 0.000 3.126 36 V HA 0.617 4.753 4.120 0.027 0.000 0.314 36 V C 0.214 176.368 176.094 0.101 0.000 1.138 36 V CA -0.992 61.420 62.300 0.187 0.000 1.034 36 V CB 1.880 33.874 31.823 0.285 0.000 1.075 36 V HN 0.906 nan 8.190 nan 0.000 0.442 37 T N 0.356 114.964 114.554 0.091 0.000 2.926 37 T HA 0.374 4.741 4.350 0.027 0.000 0.307 37 T C 0.035 174.770 174.700 0.059 0.000 1.059 37 T CA -0.395 61.742 62.100 0.062 0.000 1.122 37 T CB 0.667 69.568 68.868 0.056 0.000 0.972 37 T HN 1.058 nan 8.240 nan 0.000 0.545 38 R N 2.368 122.895 120.500 0.045 0.000 2.346 38 R HA 0.368 4.724 4.340 0.027 0.000 0.311 38 R C -2.784 173.545 176.300 0.048 0.000 0.983 38 R CA -2.203 53.924 56.100 0.044 0.000 0.880 38 R CB 0.538 30.864 30.300 0.043 0.000 1.100 38 R HN 0.441 nan 8.270 nan 0.000 0.453 39 P HA -0.032 nan 4.420 nan 0.000 0.267 39 P C 0.112 177.442 177.300 0.049 0.000 1.209 39 P CA -0.039 63.087 63.100 0.044 0.000 0.763 39 P CB 0.846 32.570 31.700 0.041 0.000 0.816 40 Q N 1.752 121.578 119.800 0.043 0.000 2.308 40 Q HA -0.184 4.172 4.340 0.027 0.000 0.209 40 Q C 1.352 177.380 176.000 0.046 0.000 0.985 40 Q CA 1.890 57.720 55.803 0.044 0.000 0.881 40 Q CB -1.334 27.426 28.738 0.036 0.000 0.917 40 Q HN 0.381 nan 8.270 nan 0.000 0.443 41 T N 0.028 114.609 114.554 0.045 0.000 3.057 41 T HA 0.174 4.540 4.350 0.027 0.000 0.254 41 T C 0.729 175.464 174.700 0.059 0.000 1.094 41 T CA -0.338 61.788 62.100 0.045 0.000 1.088 41 T CB -0.075 68.815 68.868 0.036 0.000 0.934 41 T HN 0.210 nan 8.240 nan 0.000 0.497 42 L N 3.149 124.415 121.223 0.072 0.000 2.559 42 L HA 0.242 4.598 4.340 0.027 0.000 0.274 42 L C -0.234 176.726 176.870 0.151 0.000 1.205 42 L CA 0.275 55.179 54.840 0.107 0.000 0.907 42 L CB 0.183 42.307 42.059 0.109 0.000 1.153 42 L HN 0.168 nan 8.230 nan 0.000 0.490 43 R N 6.118 126.720 120.500 0.169 0.000 2.515 43 R HA 0.456 4.812 4.340 0.027 0.000 0.291 43 R C -1.189 175.246 176.300 0.225 0.000 1.046 43 R CA -0.454 55.733 56.100 0.146 0.000 0.914 43 R CB 1.937 32.280 30.300 0.071 0.000 1.191 43 R HN 0.530 nan 8.270 nan 0.000 0.435 44 F N -0.881 119.065 119.950 -0.006 0.000 2.685 44 F HA 0.640 5.182 4.527 0.025 0.000 0.315 44 F C -0.926 174.869 175.800 -0.009 0.000 1.126 44 F CA -1.435 56.554 58.000 -0.019 0.000 0.950 44 F CB 1.335 40.315 39.000 -0.034 0.000 1.360 44 F HN 0.142 nan 8.300 nan 0.000 0.469 45 R N 1.219 121.720 120.500 0.003 0.000 2.294 45 R HA 0.490 4.846 4.340 0.027 0.000 0.319 45 R C -0.639 175.663 176.300 0.003 0.000 0.984 45 R CA -0.992 55.050 56.100 -0.097 0.000 0.861 45 R CB 1.687 31.990 30.300 0.005 0.000 1.104 45 R HN 0.770 nan 8.270 nan 0.000 0.451 46 S N 1.411 117.032 115.700 -0.131 0.000 2.784 46 S HA 0.079 4.566 4.470 0.027 0.000 0.322 46 S C 1.295 175.944 174.600 0.080 0.000 1.234 46 S CA 1.249 59.462 58.200 0.021 0.000 1.064 46 S CB 0.513 63.709 63.200 -0.007 0.000 0.787 46 S HN 0.994 nan 8.310 nan 0.000 0.506 47 G N 3.007 111.869 108.800 0.103 0.000 2.278 47 G HA2 -0.168 3.808 3.960 0.027 0.000 0.210 47 G HA3 -0.168 3.808 3.960 0.027 0.000 0.210 47 G C -0.151 174.779 174.900 0.050 0.000 1.000 47 G CA -0.260 44.841 45.100 0.002 0.000 0.635 47 G HN 0.627 nan 8.290 nan 0.000 0.495 48 E N 0.030 120.304 120.200 0.123 0.000 2.391 48 E HA 0.565 4.932 4.350 0.027 0.000 0.255 48 E C 0.157 176.784 176.600 0.045 0.000 1.187 48 E CA -0.016 56.409 56.400 0.043 0.000 0.941 48 E CB 0.512 30.227 29.700 0.025 0.000 1.010 48 E HN 0.590 nan 8.360 nan 0.000 0.458 49 F N -1.252 118.695 119.950 -0.005 0.000 2.618 49 F HA 0.716 5.259 4.527 0.026 0.000 0.332 49 F C -0.652 175.152 175.800 0.006 0.000 1.061 49 F CA -1.145 56.854 58.000 -0.002 0.000 0.974 49 F CB 0.742 39.747 39.000 0.010 0.000 1.310 49 F HN 0.211 nan 8.300 nan 0.000 0.491 50 V N -0.818 119.291 119.914 0.325 0.000 3.182 50 V HA 0.607 4.744 4.120 0.027 0.000 0.308 50 V C -0.890 175.365 176.094 0.267 0.000 1.240 50 V CA -1.272 61.143 62.300 0.191 0.000 1.063 50 V CB 1.992 33.856 31.823 0.068 0.000 1.076 50 V HN 0.893 nan 8.190 nan 0.000 0.446 51 M N 3.298 122.994 119.600 0.160 0.000 2.209 51 M HA 0.676 5.173 4.480 0.027 0.000 0.355 51 M C -0.442 175.872 176.300 0.024 0.000 1.171 51 M CA -0.267 55.105 55.300 0.119 0.000 1.069 51 M CB 0.679 33.338 32.600 0.099 0.000 1.622 51 M HN 0.909 nan 8.290 nan 0.000 0.459 52 I N -0.634 119.918 120.570 -0.031 0.000 3.042 52 I HA 1.100 5.286 4.170 0.027 0.000 0.310 52 I C -0.181 175.871 176.117 -0.108 0.000 1.117 52 I CA -0.691 60.521 61.300 -0.146 0.000 1.003 52 I CB 2.764 40.513 38.000 -0.419 0.000 1.228 52 I HN 0.671 nan 8.210 nan 0.000 0.443 53 G N 2.906 111.639 108.800 -0.112 0.000 2.441 53 G HA2 0.563 4.539 3.960 0.027 0.000 0.294 53 G HA3 0.563 4.539 3.960 0.027 0.000 0.294 53 G C -2.003 172.853 174.900 -0.073 0.000 1.393 53 G CA -0.893 44.161 45.100 -0.076 0.000 0.796 53 G HN 0.684 nan 8.290 nan 0.000 0.494 54 L N -0.503 120.689 121.223 -0.052 0.000 2.327 54 L HA 0.611 4.967 4.340 0.027 0.000 0.258 54 L C -0.300 176.554 176.870 -0.027 0.000 1.024 54 L CA -1.041 53.772 54.840 -0.046 0.000 0.825 54 L CB 2.256 44.283 42.059 -0.052 0.000 1.386 54 L HN 0.361 nan 8.230 nan 0.000 0.417 55 L N 1.307 122.516 121.223 -0.024 0.000 2.371 55 L HA 0.235 4.592 4.340 0.027 0.000 0.272 55 L C -0.066 176.795 176.870 -0.014 0.000 1.124 55 L CA -0.623 54.208 54.840 -0.016 0.000 0.816 55 L CB 0.789 42.839 42.059 -0.015 0.000 1.129 55 L HN 0.634 nan 8.230 nan 0.000 0.448 56 D N 0.761 121.155 120.400 -0.010 0.000 2.440 56 D HA -0.022 4.635 4.640 0.027 0.000 0.269 56 D C 0.355 176.649 176.300 -0.009 0.000 1.249 56 D CA -0.448 53.547 54.000 -0.008 0.000 1.055 56 D CB 0.565 41.362 40.800 -0.004 0.000 1.104 56 D HN 0.404 nan 8.370 nan 0.000 0.561 57 D N -0.975 119.420 120.400 -0.009 0.000 2.309 57 D HA -0.098 4.559 4.640 0.027 0.000 0.212 57 D C 0.678 176.973 176.300 -0.009 0.000 0.968 57 D CA 0.724 54.718 54.000 -0.010 0.000 0.882 57 D CB -0.052 40.742 40.800 -0.011 0.000 0.918 57 D HN 0.350 nan 8.370 nan 0.000 0.503 58 N N -0.301 118.395 118.700 -0.007 0.000 2.270 58 N HA 0.096 4.853 4.740 0.027 0.000 0.198 58 N C 1.225 176.732 175.510 -0.006 0.000 1.117 58 N CA 0.524 53.570 53.050 -0.006 0.000 0.845 58 N CB 1.322 39.806 38.487 -0.004 0.000 0.980 58 N HN 0.152 nan 8.380 nan 0.000 0.486 59 G N 1.129 109.925 108.800 -0.007 0.000 2.136 59 G HA2 -0.282 3.695 3.960 0.027 0.000 0.242 59 G HA3 -0.282 3.695 3.960 0.027 0.000 0.242 59 G C -0.128 174.769 174.900 -0.005 0.000 0.989 59 G CA -0.010 45.086 45.100 -0.007 0.000 0.682 59 G HN 0.302 nan 8.290 nan 0.000 0.522 60 K N 0.784 121.181 120.400 -0.004 0.000 2.159 60 K HA 0.474 4.811 4.320 0.027 0.000 0.266 60 K C -2.644 173.955 176.600 -0.003 0.000 0.975 60 K CA -2.142 54.143 56.287 -0.002 0.000 0.865 60 K CB 1.745 34.245 32.500 -0.001 0.000 1.087 60 K HN -0.037 nan 8.250 nan 0.000 0.446 61 P HA 0.008 nan 4.420 nan 0.000 0.264 61 P C -0.702 176.598 177.300 0.000 0.000 1.193 61 P CA 0.354 63.453 63.100 -0.003 0.000 0.763 61 P CB 0.332 32.032 31.700 0.000 0.000 0.810 62 I N 4.262 124.830 120.570 -0.002 0.000 2.388 62 I HA 0.267 4.454 4.170 0.027 0.000 0.281 62 I C 0.085 176.206 176.117 0.006 0.000 1.046 62 I CA -0.409 60.893 61.300 0.004 0.000 1.187 62 I CB 0.457 38.458 38.000 0.001 0.000 1.351 62 I HN 0.100 nan 8.210 nan 0.000 0.472 63 M N 5.968 125.577 119.600 0.016 0.000 2.363 63 M HA 0.573 5.069 4.480 0.027 0.000 0.343 63 M C -0.271 176.057 176.300 0.047 0.000 1.165 63 M CA -0.403 54.912 55.300 0.025 0.000 1.046 63 M CB 1.574 34.190 32.600 0.027 0.000 1.648 63 M HN 0.400 nan 8.290 nan 0.000 0.452 64 R N 0.892 121.439 120.500 0.077 0.000 2.626 64 R HA 0.700 5.057 4.340 0.027 0.000 0.274 64 R C -1.089 175.315 176.300 0.173 0.000 1.031 64 R CA -0.766 55.404 56.100 0.118 0.000 0.898 64 R CB 1.935 32.351 30.300 0.194 0.000 1.222 64 R HN 0.840 nan 8.270 nan 0.000 0.455 65 A N 2.341 125.201 122.820 0.066 0.000 2.388 65 A HA 0.577 4.913 4.320 0.027 0.000 0.257 65 A C -1.164 176.430 177.584 0.017 0.000 1.095 65 A CA 0.232 52.290 52.037 0.036 0.000 0.791 65 A CB 0.241 19.076 19.000 -0.275 0.000 1.029 65 A HN 0.565 nan 8.150 nan 0.000 0.489 66 Y N 0.396 120.695 120.300 -0.002 0.000 2.433 66 Y HA 0.332 4.900 4.550 0.029 0.000 0.337 66 Y C 0.392 176.409 175.900 0.195 0.000 1.026 66 Y CA -0.315 57.803 58.100 0.030 0.000 1.037 66 Y CB 2.285 40.701 38.460 -0.074 0.000 1.245 66 Y HN 0.672 nan 8.280 nan 0.000 0.443 67 S N 3.874 119.711 115.700 0.228 0.000 2.564 67 S HA 0.391 4.878 4.470 0.027 0.000 0.278 67 S C -0.019 174.684 174.600 0.172 0.000 1.333 67 S CA -0.478 57.833 58.200 0.186 0.000 1.048 67 S CB 0.206 63.417 63.200 0.017 0.000 0.900 67 S HN 0.410 nan 8.310 nan 0.000 0.505 68 I N 2.808 123.372 120.570 -0.010 0.000 2.363 68 I HA 0.102 4.288 4.170 0.027 0.000 0.292 68 I C 1.260 177.226 176.117 -0.253 0.000 1.075 68 I CA -0.332 60.771 61.300 -0.328 0.000 1.333 68 I CB 0.755 38.402 38.000 -0.588 0.000 1.415 68 I HN 0.820 nan 8.210 nan 0.000 0.502 69 A N 4.837 127.463 122.820 -0.323 0.000 2.119 69 A HA -0.026 4.311 4.320 0.027 0.000 0.217 69 A C 1.191 178.676 177.584 -0.165 0.000 1.153 69 A CA 0.522 52.456 52.037 -0.173 0.000 0.692 69 A CB -0.298 18.647 19.000 -0.092 0.000 0.799 69 A HN 0.722 nan 8.150 nan 0.000 0.458 70 S N 0.383 115.942 115.700 -0.236 0.000 2.616 70 S HA 0.562 5.049 4.470 0.027 0.000 0.277 70 S C -2.697 171.829 174.600 -0.123 0.000 1.234 70 S CA -1.748 56.327 58.200 -0.209 0.000 1.028 70 S CB 1.247 64.288 63.200 -0.266 0.000 0.988 70 S HN 0.218 nan 8.310 nan 0.000 0.522 71 P HA 0.185 nan 4.420 nan 0.000 0.272 71 P C 0.586 177.680 177.300 -0.342 0.000 1.230 71 P CA -0.267 62.657 63.100 -0.294 0.000 0.788 71 P CB 0.587 31.988 31.700 -0.498 0.000 0.949 72 A N 2.572 125.136 122.820 -0.427 0.000 2.024 72 A HA -0.144 4.193 4.320 0.027 0.000 0.220 72 A C 1.845 179.224 177.584 -0.340 0.000 1.164 72 A CA 1.248 52.777 52.037 -0.846 0.000 0.643 72 A CB -1.461 17.023 19.000 -0.860 0.000 0.806 72 A HN 0.829 nan 8.150 nan 0.000 0.451 73 W N -0.380 120.829 121.300 -0.151 0.000 3.003 73 W HA 0.177 4.853 4.660 0.026 0.000 0.257 73 W C -0.323 176.189 176.519 -0.012 0.000 1.308 73 W CA 0.115 57.419 57.345 -0.069 0.000 1.529 73 W CB -0.670 28.761 29.460 -0.048 0.000 1.115 73 W HN 0.193 nan 8.180 nan 0.000 0.659 74 D N 2.883 122.918 120.400 -0.608 0.000 2.425 74 D HA -0.094 4.563 4.640 0.027 0.000 0.247 74 D C 1.127 177.355 176.300 -0.121 0.000 1.147 74 D CA 0.426 54.119 54.000 -0.512 0.000 0.879 74 D CB 1.629 42.048 40.800 -0.635 0.000 1.179 74 D HN -0.060 nan 8.370 nan 0.000 0.456 75 E N 2.982 123.171 120.200 -0.018 0.000 2.204 75 E HA -0.126 4.241 4.350 0.027 0.000 0.195 75 E C -0.063 176.540 176.600 0.005 0.000 0.990 75 E CA 1.272 57.689 56.400 0.030 0.000 0.821 75 E CB 0.258 29.992 29.700 0.057 0.000 0.750 75 E HN 0.544 nan 8.360 nan 0.000 0.477 76 E N -0.855 119.322 120.200 -0.038 0.000 2.264 76 E HA 0.458 4.824 4.350 0.027 0.000 0.260 76 E C -0.753 175.785 176.600 -0.104 0.000 0.961 76 E CA -0.866 55.509 56.400 -0.042 0.000 0.834 76 E CB 1.571 31.253 29.700 -0.029 0.000 1.230 76 E HN 0.036 nan 8.360 nan 0.000 0.412 77 L N 1.432 122.579 121.223 -0.127 0.000 2.329 77 L HA 0.462 4.819 4.340 0.027 0.000 0.279 77 L C -0.225 176.386 176.870 -0.432 0.000 1.014 77 L CA -0.477 54.182 54.840 -0.302 0.000 0.814 77 L CB 1.611 43.498 42.059 -0.286 0.000 1.257 77 L HN 0.555 nan 8.230 nan 0.000 0.424 78 E N 2.164 121.978 120.200 -0.644 0.000 2.256 78 E HA 0.641 5.007 4.350 0.027 0.000 0.267 78 E C -1.817 174.184 176.600 -0.999 0.000 0.892 78 E CA -0.552 55.485 56.400 -0.606 0.000 0.775 78 E CB 1.843 31.375 29.700 -0.279 0.000 1.207 78 E HN 0.319 nan 8.360 nan 0.000 0.420 79 F N 2.232 121.843 119.950 -0.564 0.000 2.565 79 F HA 0.346 4.887 4.527 0.025 0.000 0.313 79 F C -1.119 174.417 175.800 -0.441 0.000 1.091 79 F CA -0.859 56.814 58.000 -0.545 0.000 0.915 79 F CB 1.505 39.952 39.000 -0.922 0.000 1.208 79 F HN 0.409 nan 8.300 nan 0.000 0.453 80 Y N 2.191 122.362 120.300 -0.214 0.000 2.334 80 Y HA 0.614 5.179 4.550 0.025 0.000 0.336 80 Y C -0.488 175.300 175.900 -0.186 0.000 0.960 80 Y CA -0.843 57.029 58.100 -0.381 0.000 1.164 80 Y CB 1.328 39.499 38.460 -0.482 0.000 1.155 80 Y HN 0.527 nan 8.280 nan 0.000 0.478 81 S N 6.832 122.199 115.700 -0.555 0.000 2.542 81 S HA 0.598 5.084 4.470 0.027 0.000 0.293 81 S C -0.843 173.511 174.600 -0.410 0.000 1.089 81 S CA -0.832 57.142 58.200 -0.377 0.000 0.961 81 S CB 0.796 63.816 63.200 -0.299 0.000 1.062 81 S HN 0.812 nan 8.310 nan 0.000 0.483 82 I N 2.486 122.943 120.570 -0.188 0.000 3.021 82 I HA 0.491 4.678 4.170 0.027 0.000 0.303 82 I C -0.655 175.534 176.117 0.120 0.000 1.044 82 I CA -0.556 60.685 61.300 -0.099 0.000 1.266 82 I CB 0.772 38.681 38.000 -0.152 0.000 1.447 82 I HN 0.646 nan 8.210 nan 0.000 0.593 83 K N 4.719 125.178 120.400 0.099 0.000 2.616 83 K HA 0.384 4.721 4.320 0.027 0.000 0.241 83 K C -1.569 175.038 176.600 0.011 0.000 0.961 83 K CA -0.555 55.794 56.287 0.105 0.000 0.942 83 K CB 1.921 34.475 32.500 0.089 0.000 1.153 83 K HN 0.321 nan 8.250 nan 0.000 0.452 84 V N 4.982 124.895 119.914 -0.003 0.000 2.350 84 V HA 0.233 4.370 4.120 0.027 0.000 0.276 84 V C -1.887 174.193 176.094 -0.024 0.000 1.028 84 V CA -2.009 60.273 62.300 -0.029 0.000 0.860 84 V CB 0.804 32.602 31.823 -0.042 0.000 0.990 84 V HN 0.595 nan 8.190 nan 0.000 0.453 85 P HA 0.239 nan 4.420 nan 0.000 0.271 85 P C -0.372 176.920 177.300 -0.013 0.000 1.220 85 P CA 0.333 63.422 63.100 -0.018 0.000 0.768 85 P CB 0.952 32.642 31.700 -0.017 0.000 0.848 86 D N 0.231 120.627 120.400 -0.006 0.000 2.876 86 D HA -0.113 4.543 4.640 0.027 0.000 0.196 86 D C 0.753 177.051 176.300 -0.004 0.000 1.014 86 D CA 1.807 55.805 54.000 -0.004 0.000 1.012 86 D CB -1.816 38.979 40.800 -0.007 0.000 1.080 86 D HN 0.618 nan 8.370 nan 0.000 0.438 87 G N 0.490 109.287 108.800 -0.006 0.000 2.351 87 G HA2 0.409 4.386 3.960 0.027 0.000 0.287 87 G HA3 0.409 4.386 3.960 0.027 0.000 0.287 87 G C -1.359 173.545 174.900 0.007 0.000 1.159 87 G CA -0.935 44.164 45.100 -0.002 0.000 0.929 87 G HN -0.049 nan 8.290 nan 0.000 0.435 88 P HA -0.224 nan 4.420 nan 0.000 0.219 88 P C 1.872 179.180 177.300 0.013 0.000 1.158 88 P CA 0.744 63.850 63.100 0.010 0.000 0.895 88 P CB 0.290 31.996 31.700 0.010 0.000 0.792 89 L N -1.232 120.005 121.223 0.024 0.000 2.130 89 L HA -0.012 4.345 4.340 0.027 0.000 0.200 89 L C 2.207 179.096 176.870 0.030 0.000 1.075 89 L CA 2.436 57.293 54.840 0.027 0.000 0.768 89 L CB -1.742 40.349 42.059 0.053 0.000 0.933 89 L HN 0.006 nan 8.230 nan 0.000 0.451 90 T N -2.938 111.651 114.554 0.057 0.000 3.035 90 T HA -0.101 4.266 4.350 0.027 0.000 0.268 90 T C 1.922 176.611 174.700 -0.019 0.000 1.109 90 T CA 1.052 63.195 62.100 0.071 0.000 1.119 90 T CB -0.917 68.032 68.868 0.134 0.000 0.900 90 T HN 0.514 nan 8.240 nan 0.000 0.503 91 S N 1.514 117.203 115.700 -0.018 0.000 2.423 91 S HA -0.023 4.463 4.470 0.027 0.000 0.231 91 S C 2.146 176.729 174.600 -0.028 0.000 1.014 91 S CA 0.293 58.472 58.200 -0.035 0.000 0.965 91 S CB -0.356 62.848 63.200 0.007 0.000 0.785 91 S HN 0.589 nan 8.310 nan 0.000 0.495 92 R N -0.030 120.466 120.500 -0.007 0.000 2.074 92 R HA 0.325 4.681 4.340 0.027 0.000 0.218 92 R C 2.267 178.537 176.300 -0.050 0.000 1.137 92 R CA 0.692 56.814 56.100 0.036 0.000 0.998 92 R CB -0.711 29.597 30.300 0.013 0.000 0.895 92 R HN 0.310 nan 8.270 nan 0.000 0.442 93 L N 2.563 123.737 121.223 -0.081 0.000 2.187 93 L HA -0.214 4.142 4.340 0.027 0.000 0.213 93 L C 2.290 178.998 176.870 -0.271 0.000 1.100 93 L CA 1.753 56.522 54.840 -0.119 0.000 0.765 93 L CB -0.461 41.589 42.059 -0.016 0.000 0.904 93 L HN 0.241 nan 8.230 nan 0.000 0.437 94 Q N -2.408 117.116 119.800 -0.460 0.000 2.508 94 Q HA -0.188 4.168 4.340 0.027 0.000 0.214 94 Q C 0.875 176.437 176.000 -0.730 0.000 0.979 94 Q CA 1.510 56.761 55.803 -0.920 0.000 0.911 94 Q CB -0.438 27.858 28.738 -0.736 0.000 0.969 94 Q HN 0.596 nan 8.270 nan 0.000 0.504 95 H N -0.502 118.420 119.070 -0.246 0.000 2.652 95 H HA 0.232 4.804 4.556 0.026 0.000 0.274 95 H C 0.111 175.353 175.328 -0.142 0.000 1.021 95 H CA -0.726 55.221 56.048 -0.167 0.000 1.187 95 H CB 0.344 30.029 29.762 -0.129 0.000 1.505 95 H HN 0.201 nan 8.280 nan 0.000 0.530 96 I N 2.630 123.131 120.570 -0.115 0.000 2.815 96 I HA -0.109 4.078 4.170 0.027 0.000 0.291 96 I C 0.108 176.189 176.117 -0.060 0.000 1.209 96 I CA 0.420 61.647 61.300 -0.120 0.000 1.431 96 I CB 0.295 38.138 38.000 -0.262 0.000 1.351 96 I HN -0.112 nan 8.210 nan 0.000 0.585 97 K N 5.540 125.918 120.400 -0.037 0.000 2.395 97 K HA 0.439 4.776 4.320 0.027 0.000 0.247 97 K C -1.187 175.417 176.600 0.006 0.000 0.973 97 K CA -0.926 55.359 56.287 -0.003 0.000 0.828 97 K CB 1.629 34.128 32.500 -0.003 0.000 1.272 97 K HN 0.286 nan 8.250 nan 0.000 0.439 98 V N 1.472 121.402 119.914 0.027 0.000 2.617 98 V HA 0.119 4.255 4.120 0.027 0.000 0.304 98 V C 1.510 177.618 176.094 0.024 0.000 1.040 98 V CA 2.109 64.431 62.300 0.038 0.000 1.149 98 V CB 0.063 31.911 31.823 0.043 0.000 0.914 98 V HN 1.109 nan 8.190 nan 0.000 0.487 99 G N 3.494 112.310 108.800 0.027 0.000 2.279 99 G HA2 -0.174 3.803 3.960 0.027 0.000 0.223 99 G HA3 -0.174 3.803 3.960 0.027 0.000 0.223 99 G C 0.180 175.085 174.900 0.009 0.000 1.015 99 G CA 0.143 45.254 45.100 0.018 0.000 0.621 99 G HN 0.637 nan 8.290 nan 0.000 0.506 100 E N 0.514 120.713 120.200 -0.000 0.000 2.405 100 E HA 0.576 4.942 4.350 0.027 0.000 0.253 100 E C 0.240 176.833 176.600 -0.012 0.000 1.257 100 E CA -0.058 56.334 56.400 -0.014 0.000 0.960 100 E CB 0.396 30.077 29.700 -0.031 0.000 1.077 100 E HN 0.544 nan 8.360 nan 0.000 0.512 101 Q N 0.056 119.842 119.800 -0.023 0.000 2.528 101 Q HA 0.631 4.988 4.340 0.027 0.000 0.289 101 Q C -0.581 175.393 176.000 -0.043 0.000 1.091 101 Q CA -0.711 55.081 55.803 -0.018 0.000 0.797 101 Q CB 2.437 31.171 28.738 -0.006 0.000 1.466 101 Q HN 0.501 nan 8.270 nan 0.000 0.436 102 I N -2.687 117.864 120.570 -0.033 0.000 3.074 102 I HA 0.589 4.775 4.170 0.027 0.000 0.310 102 I C -1.050 175.044 176.117 -0.038 0.000 1.153 102 I CA -1.395 59.869 61.300 -0.060 0.000 0.993 102 I CB 1.722 39.667 38.000 -0.091 0.000 1.237 102 I HN 0.508 nan 8.210 nan 0.000 0.443 103 I N 3.722 124.261 120.570 -0.051 0.000 2.371 103 I HA 0.364 4.550 4.170 0.027 0.000 0.290 103 I C -0.620 175.472 176.117 -0.043 0.000 1.028 103 I CA -0.312 60.968 61.300 -0.034 0.000 1.345 103 I CB 1.386 39.368 38.000 -0.031 0.000 1.407 103 I HN 0.405 nan 8.210 nan 0.000 0.501 104 L N 7.380 128.594 121.223 -0.015 0.000 2.427 104 L HA 0.465 4.822 4.340 0.027 0.000 0.264 104 L C -0.613 176.264 176.870 0.011 0.000 0.989 104 L CA -0.551 54.285 54.840 -0.007 0.000 0.865 104 L CB 0.713 42.791 42.059 0.031 0.000 1.209 104 L HN 0.599 nan 8.230 nan 0.000 0.430 105 R N 5.929 126.435 120.500 0.010 0.000 2.210 105 R HA 0.275 4.632 4.340 0.027 0.000 0.338 105 R C -2.027 174.282 176.300 0.016 0.000 1.062 105 R CA -1.500 54.609 56.100 0.016 0.000 0.902 105 R CB 0.678 30.990 30.300 0.019 0.000 1.050 105 R HN 0.395 nan 8.270 nan 0.000 0.461 106 P HA -0.002 nan 4.420 nan 0.000 0.232 106 P C -0.770 176.533 177.300 0.004 0.000 1.738 106 P CA 0.330 63.435 63.100 0.009 0.000 0.948 106 P CB -0.017 31.696 31.700 0.021 0.000 1.943 107 K N 2.503 122.898 120.400 -0.008 0.000 2.602 107 K HA 0.276 4.613 4.320 0.027 0.000 0.201 107 K C -2.274 174.285 176.600 -0.068 0.000 1.070 107 K CA -2.150 54.125 56.287 -0.021 0.000 1.026 107 K CB 0.934 33.428 32.500 -0.011 0.000 1.534 107 K HN 0.148 nan 8.250 nan 0.000 0.560 108 P HA 0.009 nan 4.420 nan 0.000 0.271 108 P C -0.403 176.780 177.300 -0.195 0.000 1.220 108 P CA -0.158 62.863 63.100 -0.132 0.000 0.768 108 P CB 1.200 32.889 31.700 -0.018 0.000 0.848 109 V N -0.718 118.939 119.914 -0.428 0.000 3.181 109 V HA 1.004 5.141 4.120 0.027 0.000 0.307 109 V C -0.287 175.404 176.094 -0.672 0.000 1.310 109 V CA -0.468 61.559 62.300 -0.455 0.000 1.067 109 V CB 1.386 32.955 31.823 -0.423 0.000 1.081 109 V HN 0.966 nan 8.190 nan 0.000 0.453 110 G N -0.134 108.459 108.800 -0.345 0.000 2.348 110 G HA2 0.413 4.390 3.960 0.027 0.000 0.606 110 G HA3 0.413 4.390 3.960 0.027 0.000 0.606 110 G C 0.048 174.973 174.900 0.042 0.000 1.466 110 G CA 0.482 45.538 45.100 -0.073 0.000 0.950 110 G HN 2.172 nan 8.290 nan 0.000 0.657 111 T N -1.156 113.468 114.554 0.117 0.000 3.065 111 T HA 0.217 4.584 4.350 0.027 0.000 0.252 111 T C 1.513 176.280 174.700 0.112 0.000 1.099 111 T CA 0.433 62.592 62.100 0.099 0.000 1.063 111 T CB -0.090 68.841 68.868 0.106 0.000 0.948 111 T HN 0.555 nan 8.240 nan 0.000 0.506 112 L N 3.559 124.849 121.223 0.112 0.000 2.511 112 L HA 0.391 4.747 4.340 0.027 0.000 0.239 112 L C -0.244 176.686 176.870 0.100 0.000 1.400 112 L CA -0.664 54.241 54.840 0.109 0.000 1.226 112 L CB -0.593 41.480 42.059 0.022 0.000 1.475 112 L HN 0.267 nan 8.230 nan 0.000 0.428 113 V N -2.622 117.363 119.914 0.118 0.000 2.789 113 V HA 0.392 4.529 4.120 0.027 0.000 0.311 113 V C 1.092 177.273 176.094 0.144 0.000 1.073 113 V CA -0.804 61.563 62.300 0.112 0.000 0.921 113 V CB 2.200 34.070 31.823 0.079 0.000 1.009 113 V HN 0.282 nan 8.190 nan 0.000 0.426 114 I N 0.635 121.303 120.570 0.164 0.000 2.248 114 I HA -0.167 4.020 4.170 0.027 0.000 0.248 114 I C 1.934 178.149 176.117 0.163 0.000 1.107 114 I CA 1.894 63.320 61.300 0.210 0.000 1.373 114 I CB -0.201 37.937 38.000 0.230 0.000 1.055 114 I HN 0.759 nan 8.210 nan 0.000 0.418 115 D N 1.121 121.586 120.400 0.109 0.000 2.263 115 D HA -0.115 4.542 4.640 0.027 0.000 0.208 115 D C 1.948 178.294 176.300 0.076 0.000 0.971 115 D CA 1.249 55.295 54.000 0.077 0.000 0.867 115 D CB -0.051 40.780 40.800 0.052 0.000 0.929 115 D HN 0.385 nan 8.370 nan 0.000 0.492 116 A N -0.199 122.675 122.820 0.091 0.000 2.259 116 A HA 0.216 4.553 4.320 0.027 0.000 0.208 116 A C 0.657 178.297 177.584 0.093 0.000 1.201 116 A CA 0.073 52.157 52.037 0.079 0.000 0.824 116 A CB -0.096 18.953 19.000 0.081 0.000 0.838 116 A HN 0.129 nan 8.150 nan 0.000 0.485 117 L N -0.144 121.154 121.223 0.124 0.000 2.381 117 L HA 0.438 4.795 4.340 0.027 0.000 0.268 117 L C -0.474 176.478 176.870 0.137 0.000 0.997 117 L CA -0.843 54.087 54.840 0.149 0.000 0.818 117 L CB 2.055 44.249 42.059 0.226 0.000 1.310 117 L HN 0.102 nan 8.230 nan 0.000 0.416 118 L N 4.124 125.413 121.223 0.111 0.000 2.483 118 L HA 0.174 4.530 4.340 0.027 0.000 0.276 118 L C -1.759 175.168 176.870 0.095 0.000 1.213 118 L CA -1.399 53.488 54.840 0.079 0.000 0.843 118 L CB 0.211 42.307 42.059 0.062 0.000 1.107 118 L HN 0.345 nan 8.230 nan 0.000 0.487 119 P HA 0.145 nan 4.420 nan 0.000 0.269 119 P C -0.341 176.948 177.300 -0.018 0.000 1.215 119 P CA -0.027 63.026 63.100 -0.078 0.000 0.780 119 P CB 1.125 32.753 31.700 -0.119 0.000 0.898 120 G N 1.038 109.788 108.800 -0.084 0.000 2.731 120 G HA2 0.394 4.370 3.960 0.027 0.000 0.309 120 G HA3 0.394 4.370 3.960 0.027 0.000 0.309 120 G C -0.265 174.674 174.900 0.065 0.000 1.273 120 G CA -0.528 44.644 45.100 0.121 0.000 0.798 120 G HN 0.340 nan 8.290 nan 0.000 0.509 121 K N -1.041 119.508 120.400 0.249 0.000 2.464 121 K HA 0.278 4.614 4.320 0.027 0.000 0.206 121 K C 0.521 177.313 176.600 0.319 0.000 1.186 121 K CA -0.051 56.368 56.287 0.219 0.000 0.990 121 K CB 1.461 34.015 32.500 0.090 0.000 1.003 121 K HN 0.211 nan 8.250 nan 0.000 0.562 122 R N 1.543 122.220 120.500 0.295 0.000 2.502 122 R HA 0.316 4.673 4.340 0.027 0.000 0.300 122 R C -1.956 174.208 176.300 -0.225 0.000 0.984 122 R CA -0.630 55.468 56.100 -0.003 0.000 0.882 122 R CB 1.196 31.494 30.300 -0.003 0.000 1.180 122 R HN -0.103 nan 8.270 nan 0.000 0.444 123 L N 4.955 125.766 121.223 -0.686 0.000 2.313 123 L HA 0.592 4.948 4.340 0.027 0.000 0.283 123 L C -1.744 174.656 176.870 -0.783 0.000 1.013 123 L CA -0.376 53.938 54.840 -0.875 0.000 0.816 123 L CB 0.889 42.050 42.059 -1.496 0.000 1.236 123 L HN 0.557 nan 8.230 nan 0.000 0.419 124 W N 5.275 126.264 121.300 -0.518 0.000 2.478 124 W HA 0.527 5.204 4.660 0.028 0.000 0.318 124 W C -0.869 175.438 176.519 -0.353 0.000 1.062 124 W CA -0.334 56.755 57.345 -0.427 0.000 1.210 124 W CB 1.042 30.366 29.460 -0.226 0.000 1.325 124 W HN 0.295 nan 8.180 nan 0.000 0.496 125 F N 4.382 124.193 119.950 -0.232 0.000 2.375 125 F HA 0.455 4.998 4.527 0.028 0.000 0.361 125 F C -0.013 175.515 175.800 -0.453 0.000 1.117 125 F CA -1.085 56.447 58.000 -0.779 0.000 1.037 125 F CB 0.748 38.993 39.000 -1.257 0.000 1.192 125 F HN -0.132 nan 8.300 nan 0.000 0.452 126 L N 4.652 125.855 121.223 -0.034 0.000 2.295 126 L HA 0.770 5.127 4.340 0.027 0.000 0.281 126 L C -0.227 176.886 176.870 0.406 0.000 1.018 126 L CA -0.514 54.452 54.840 0.211 0.000 0.841 126 L CB 1.176 43.361 42.059 0.211 0.000 1.218 126 L HN 0.642 nan 8.230 nan 0.000 0.424 127 A N 2.062 125.091 122.820 0.348 0.000 2.498 127 A HA 0.930 5.266 4.320 0.027 0.000 0.298 127 A C -0.359 177.303 177.584 0.130 0.000 1.075 127 A CA -0.514 51.720 52.037 0.329 0.000 0.714 127 A CB 2.119 21.376 19.000 0.428 0.000 1.299 127 A HN 0.574 nan 8.150 nan 0.000 0.407 128 T N -1.286 113.217 114.554 -0.084 0.000 2.900 128 T HA 0.730 5.097 4.350 0.027 0.000 0.295 128 T C 0.753 175.505 174.700 0.086 0.000 1.044 128 T CA 0.419 62.440 62.100 -0.131 0.000 0.995 128 T CB 1.099 69.633 68.868 -0.557 0.000 1.072 128 T HN 2.653 nan 8.240 nan 0.000 0.473 129 G N 2.402 111.285 108.800 0.139 0.000 2.614 129 G HA2 -0.370 3.606 3.960 0.027 0.000 0.303 129 G HA3 -0.370 3.606 3.960 0.027 0.000 0.303 129 G C 1.146 176.236 174.900 0.316 0.000 1.270 129 G CA 1.557 46.767 45.100 0.182 0.000 0.988 129 G HN 2.110 nan 8.290 nan 0.000 0.551 130 T N -0.992 113.676 114.554 0.189 0.000 3.098 130 T HA 0.246 4.612 4.350 0.027 0.000 0.266 130 T C 2.313 177.122 174.700 0.183 0.000 1.145 130 T CA 1.423 63.650 62.100 0.210 0.000 1.092 130 T CB -0.419 68.423 68.868 -0.043 0.000 0.908 130 T HN 1.800 nan 8.240 nan 0.000 0.526 131 G N 1.192 110.083 108.800 0.153 0.000 2.653 131 G HA2 -0.032 3.945 3.960 0.027 0.000 0.212 131 G HA3 -0.032 3.945 3.960 0.027 0.000 0.212 131 G C 1.208 176.142 174.900 0.058 0.000 1.138 131 G CA 0.283 45.437 45.100 0.091 0.000 0.782 131 G HN 0.642 nan 8.290 nan 0.000 0.535 132 I N 0.163 120.754 120.570 0.034 0.000 3.251 132 I HA 0.146 4.333 4.170 0.027 0.000 0.277 132 I C 2.773 178.838 176.117 -0.087 0.000 1.268 132 I CA 0.640 61.907 61.300 -0.055 0.000 1.449 132 I CB 0.073 37.767 38.000 -0.510 0.000 1.083 132 I HN 0.205 nan 8.210 nan 0.000 0.464 133 A N 2.736 125.537 122.820 -0.032 0.000 1.869 133 A HA -0.170 4.167 4.320 0.027 0.000 0.218 133 A C -0.033 177.448 177.584 -0.172 0.000 1.203 133 A CA 2.211 54.234 52.037 -0.023 0.000 0.638 133 A CB -2.213 16.822 19.000 0.059 0.000 0.831 133 A HN 0.392 nan 8.150 nan 0.000 0.450 134 P HA -0.105 nan 4.420 nan 0.000 0.222 134 P C 0.981 177.937 177.300 -0.575 0.000 1.147 134 P CA 0.954 63.773 63.100 -0.469 0.000 0.790 134 P CB -0.247 31.084 31.700 -0.616 0.000 0.780 135 F N 0.055 119.837 119.950 -0.281 0.000 2.569 135 F HA 0.204 4.748 4.527 0.027 0.000 0.295 135 F C 2.582 178.208 175.800 -0.290 0.000 1.115 135 F CA 0.259 57.979 58.000 -0.467 0.000 1.450 135 F CB -0.665 38.055 39.000 -0.467 0.000 1.107 135 F HN -0.105 nan 8.300 nan 0.000 0.563 136 A N -0.675 122.086 122.820 -0.099 0.000 2.015 136 A HA -0.162 4.174 4.320 0.027 0.000 0.219 136 A C 2.265 179.789 177.584 -0.100 0.000 1.163 136 A CA 1.861 53.814 52.037 -0.140 0.000 0.646 136 A CB -0.727 18.188 19.000 -0.140 0.000 0.806 136 A HN 0.321 nan 8.150 nan 0.000 0.448 137 S N -0.568 115.071 115.700 -0.101 0.000 2.341 137 S HA 0.004 4.490 4.470 0.027 0.000 0.216 137 S C 1.895 176.481 174.600 -0.025 0.000 1.034 137 S CA 1.048 59.207 58.200 -0.068 0.000 0.964 137 S CB -0.422 62.750 63.200 -0.047 0.000 0.882 137 S HN 0.457 nan 8.310 nan 0.000 0.469 138 L N 1.081 122.264 121.223 -0.067 0.000 2.131 138 L HA 0.009 4.366 4.340 0.027 0.000 0.210 138 L C 2.608 179.553 176.870 0.125 0.000 1.092 138 L CA 1.126 55.959 54.840 -0.011 0.000 0.759 138 L CB -0.396 41.540 42.059 -0.204 0.000 0.903 138 L HN 0.385 nan 8.230 nan 0.000 0.435 139 M N -1.001 118.686 119.600 0.144 0.000 2.549 139 M HA -0.131 4.365 4.480 0.027 0.000 0.260 139 M C 1.420 177.911 176.300 0.319 0.000 1.076 139 M CA 1.354 56.814 55.300 0.266 0.000 1.090 139 M CB -0.075 32.647 32.600 0.204 0.000 1.418 139 M HN 0.156 nan 8.290 nan 0.000 0.486 140 R N -0.385 120.259 120.500 0.240 0.000 2.509 140 R HA 0.094 4.450 4.340 0.027 0.000 0.300 140 R C -0.119 176.446 176.300 0.441 0.000 0.985 140 R CA -0.106 56.187 56.100 0.322 0.000 1.092 140 R CB 0.404 30.811 30.300 0.179 0.000 1.237 140 R HN 0.022 nan 8.270 nan 0.000 0.546 141 E N 1.533 121.931 120.200 0.329 0.000 2.089 141 E HA 0.166 4.533 4.350 0.027 0.000 0.284 141 E C -1.985 174.785 176.600 0.284 0.000 1.023 141 E CA -2.744 53.831 56.400 0.293 0.000 0.819 141 E CB 1.354 31.150 29.700 0.160 0.000 1.076 141 E HN -0.177 nan 8.360 nan 0.000 0.396 142 P HA -0.237 nan 4.420 nan 0.000 0.218 142 P C 0.754 178.164 177.300 0.184 0.000 1.152 142 P CA 1.466 64.695 63.100 0.214 0.000 0.857 142 P CB 0.282 32.012 31.700 0.051 0.000 0.787 143 E N -0.670 119.607 120.200 0.128 0.000 2.204 143 E HA -0.190 4.176 4.350 0.027 0.000 0.195 143 E C 1.897 178.564 176.600 0.110 0.000 0.990 143 E CA 1.004 57.463 56.400 0.099 0.000 0.821 143 E CB -0.469 29.283 29.700 0.087 0.000 0.750 143 E HN 0.107 nan 8.360 nan 0.000 0.477 144 A N 0.055 122.908 122.820 0.056 0.000 1.902 144 A HA -0.173 4.163 4.320 0.027 0.000 0.217 144 A C 1.593 179.101 177.584 -0.127 0.000 1.181 144 A CA 1.333 53.341 52.037 -0.048 0.000 0.623 144 A CB -0.687 18.140 19.000 -0.288 0.000 0.818 144 A HN 0.419 nan 8.150 nan 0.000 0.443 145 Y N 0.144 120.532 120.300 0.148 0.000 2.519 145 Y HA 0.064 4.630 4.550 0.027 0.000 0.287 145 Y C 2.249 178.189 175.900 0.066 0.000 1.128 145 Y CA 0.903 59.060 58.100 0.095 0.000 1.282 145 Y CB -0.138 38.355 38.460 0.054 0.000 1.027 145 Y HN 0.445 nan 8.280 nan 0.000 0.551 146 E N 0.214 120.509 120.200 0.158 0.000 2.060 146 E HA -0.076 4.290 4.350 0.027 0.000 0.189 146 E C 1.622 178.216 176.600 -0.010 0.000 0.974 146 E CA 0.682 57.123 56.400 0.069 0.000 0.808 146 E CB 0.025 29.753 29.700 0.045 0.000 0.768 146 E HN 0.198 nan 8.360 nan 0.000 0.453 147 K N 0.146 120.511 120.400 -0.058 0.000 2.459 147 K HA 0.123 4.460 4.320 0.027 0.000 0.193 147 K C 0.007 176.232 176.600 -0.626 0.000 1.030 147 K CA 0.451 56.545 56.287 -0.322 0.000 1.026 147 K CB 0.197 32.453 32.500 -0.406 0.000 0.809 147 K HN 0.013 nan 8.250 nan 0.000 0.504 148 F N -0.138 119.797 119.950 -0.026 0.000 2.603 148 F HA 0.246 4.789 4.527 0.027 0.000 0.317 148 F C 1.089 176.871 175.800 -0.031 0.000 1.066 148 F CA -1.029 56.944 58.000 -0.046 0.000 0.941 148 F CB 1.629 40.569 39.000 -0.100 0.000 1.291 148 F HN -0.257 nan 8.300 nan 0.000 0.472 149 D N 0.208 120.706 120.400 0.163 0.000 2.240 149 D HA 0.036 4.692 4.640 0.027 0.000 0.206 149 D C -0.202 176.128 176.300 0.051 0.000 0.963 149 D CA 1.087 55.134 54.000 0.079 0.000 0.863 149 D CB 0.494 41.320 40.800 0.043 0.000 0.973 149 D HN 0.586 nan 8.370 nan 0.000 0.501 150 E N 0.000 120.205 120.200 0.008 0.000 2.340 150 E HA 0.523 4.889 4.350 0.027 0.000 0.273 150 E C -1.171 175.273 176.600 -0.260 0.000 0.891 150 E CA -0.719 55.616 56.400 -0.108 0.000 0.757 150 E CB 3.446 33.040 29.700 -0.177 0.000 1.231 150 E HN -0.282 nan 8.360 nan 0.000 0.439 151 V N 3.103 122.828 119.914 -0.315 0.000 2.443 151 V HA 0.327 4.463 4.120 0.027 0.000 0.293 151 V C -0.739 175.038 176.094 -0.528 0.000 1.021 151 V CA -0.803 61.174 62.300 -0.539 0.000 0.848 151 V CB 1.359 32.906 31.823 -0.460 0.000 0.998 151 V HN 0.559 nan 8.190 nan 0.000 0.424 152 I N 5.533 125.650 120.570 -0.755 0.000 2.339 152 I HA 0.456 4.642 4.170 0.027 0.000 0.290 152 I C -0.154 175.739 176.117 -0.374 0.000 0.994 152 I CA -0.643 60.282 61.300 -0.625 0.000 1.191 152 I CB 1.427 38.742 38.000 -1.143 0.000 1.343 152 I HN 0.668 nan 8.210 nan 0.000 0.458 153 M N 8.355 127.897 119.600 -0.096 0.000 2.055 153 M HA 0.452 4.948 4.480 0.027 0.000 0.346 153 M C -1.085 175.341 176.300 0.210 0.000 1.074 153 M CA 0.089 55.449 55.300 0.099 0.000 1.009 153 M CB 0.704 33.448 32.600 0.239 0.000 1.423 153 M HN 0.434 nan 8.290 nan 0.000 0.410 154 M N 4.187 123.904 119.600 0.195 0.000 2.113 154 M HA 0.301 4.797 4.480 0.027 0.000 0.352 154 M C -0.894 175.577 176.300 0.286 0.000 1.170 154 M CA -0.141 55.320 55.300 0.268 0.000 1.053 154 M CB 0.918 33.686 32.600 0.280 0.000 1.601 154 M HN 0.592 nan 8.290 nan 0.000 0.459 155 H N 2.322 121.465 119.070 0.122 0.000 2.800 155 H HA 0.665 5.238 4.556 0.027 0.000 0.322 155 H C -1.616 173.718 175.328 0.009 0.000 0.979 155 H CA -0.666 55.439 56.048 0.096 0.000 1.277 155 H CB 1.093 30.953 29.762 0.163 0.000 1.484 155 H HN 0.843 nan 8.280 nan 0.000 0.512 156 A N 4.771 127.589 122.820 -0.002 0.000 2.303 156 A HA 0.597 4.933 4.320 0.027 0.000 0.320 156 A C -0.736 176.705 177.584 -0.238 0.000 1.192 156 A CA -0.404 51.546 52.037 -0.145 0.000 0.821 156 A CB 0.417 19.383 19.000 -0.057 0.000 1.188 156 A HN 0.736 nan 8.150 nan 0.000 0.492 157 C N 0.667 119.798 119.300 -0.282 0.000 3.154 157 C HA 0.515 4.991 4.460 0.027 0.000 0.312 157 C C 1.752 176.642 174.990 -0.167 0.000 1.349 157 C CA -0.707 58.172 59.018 -0.230 0.000 1.518 157 C CB 1.882 29.447 27.740 -0.292 0.000 1.934 157 C HN 1.105 nan 8.230 nan 0.000 0.462 158 R N 0.281 120.710 120.500 -0.117 0.000 2.073 158 R HA 0.030 4.387 4.340 0.027 0.000 0.229 158 R C 0.766 177.006 176.300 -0.100 0.000 1.120 158 R CA 1.472 57.520 56.100 -0.086 0.000 0.967 158 R CB -0.204 30.062 30.300 -0.056 0.000 0.862 158 R HN 0.906 nan 8.270 nan 0.000 0.436 159 T N -3.550 110.934 114.554 -0.117 0.000 2.916 159 T HA 0.290 4.656 4.350 0.027 0.000 0.292 159 T C 1.177 175.760 174.700 -0.195 0.000 1.055 159 T CA -0.973 61.055 62.100 -0.120 0.000 1.009 159 T CB 2.141 70.972 68.868 -0.061 0.000 1.118 159 T HN -0.218 nan 8.240 nan 0.000 0.497 160 V N 1.578 121.362 119.914 -0.218 0.000 2.332 160 V HA -0.113 4.024 4.120 0.027 0.000 0.248 160 V C 3.157 179.157 176.094 -0.157 0.000 1.055 160 V CA 2.422 64.530 62.300 -0.320 0.000 1.038 160 V CB -1.549 30.148 31.823 -0.212 0.000 0.651 160 V HN 1.088 nan 8.190 nan 0.000 0.450 161 A N -0.349 122.444 122.820 -0.044 0.000 1.978 161 A HA -0.272 4.065 4.320 0.027 0.000 0.220 161 A C 2.122 179.747 177.584 0.070 0.000 1.170 161 A CA 1.951 54.017 52.037 0.049 0.000 0.636 161 A CB -0.503 18.546 19.000 0.082 0.000 0.810 161 A HN 0.661 nan 8.150 nan 0.000 0.448 162 E N -0.489 119.717 120.200 0.010 0.000 2.338 162 E HA -0.043 4.323 4.350 0.027 0.000 0.197 162 E C 1.463 178.086 176.600 0.038 0.000 1.007 162 E CA 0.611 57.038 56.400 0.045 0.000 0.849 162 E CB -0.171 29.520 29.700 -0.016 0.000 0.774 162 E HN 0.667 nan 8.360 nan 0.000 0.506 163 L N 0.347 121.532 121.223 -0.063 0.000 2.509 163 L HA -0.022 4.334 4.340 0.027 0.000 0.222 163 L C 2.221 179.116 176.870 0.041 0.000 1.123 163 L CA 0.147 54.964 54.840 -0.039 0.000 0.856 163 L CB 0.030 41.986 42.059 -0.172 0.000 0.985 163 L HN 0.015 nan 8.230 nan 0.000 0.456 164 E N 0.605 120.819 120.200 0.025 0.000 2.049 164 E HA -0.312 4.055 4.350 0.027 0.000 0.198 164 E C 2.011 178.455 176.600 -0.259 0.000 1.007 164 E CA 1.863 58.268 56.400 0.008 0.000 0.809 164 E CB -0.374 29.437 29.700 0.184 0.000 0.749 164 E HN 0.429 nan 8.360 nan 0.000 0.450 165 Y N 0.124 119.961 120.300 -0.772 0.000 2.081 165 Y HA -0.184 4.380 4.550 0.024 0.000 0.280 165 Y C 2.156 177.668 175.900 -0.647 0.000 1.163 165 Y CA 2.439 59.788 58.100 -1.252 0.000 1.135 165 Y CB -0.910 36.655 38.460 -1.493 0.000 0.970 165 Y HN 0.098 nan 8.280 nan 0.000 0.498 166 G N 0.025 108.526 108.800 -0.499 0.000 2.402 166 G HA2 -0.275 3.701 3.960 0.027 0.000 0.216 166 G HA3 -0.275 3.701 3.960 0.027 0.000 0.216 166 G C 1.838 176.501 174.900 -0.395 0.000 1.162 166 G CA 0.767 45.598 45.100 -0.447 0.000 0.777 166 G HN 0.418 nan 8.290 nan 0.000 0.539 167 R N 0.116 120.526 120.500 -0.151 0.000 2.080 167 R HA -0.118 4.239 4.340 0.027 0.000 0.236 167 R C 2.683 178.886 176.300 -0.161 0.000 1.137 167 R CA 1.906 57.968 56.100 -0.064 0.000 0.943 167 R CB -0.360 30.032 30.300 0.154 0.000 0.846 167 R HN 0.426 nan 8.270 nan 0.000 0.431 168 Q N 0.100 119.811 119.800 -0.148 0.000 2.124 168 Q HA -0.181 4.175 4.340 0.027 0.000 0.202 168 Q C 2.147 178.043 176.000 -0.173 0.000 0.977 168 Q CA 1.286 57.033 55.803 -0.093 0.000 0.850 168 Q CB -0.133 28.612 28.738 0.012 0.000 0.901 168 Q HN 0.256 nan 8.270 nan 0.000 0.429 169 L N 0.218 121.238 121.223 -0.338 0.000 1.994 169 L HA -0.146 4.211 4.340 0.027 0.000 0.208 169 L C 2.129 178.842 176.870 -0.262 0.000 1.071 169 L CA 1.599 56.235 54.840 -0.340 0.000 0.745 169 L CB -0.801 40.929 42.059 -0.549 0.000 0.892 169 L HN -0.025 nan 8.230 nan 0.000 0.431 170 V N 0.175 119.870 119.914 -0.365 0.000 2.392 170 V HA -0.313 3.823 4.120 0.027 0.000 0.249 170 V C 2.653 178.639 176.094 -0.180 0.000 1.059 170 V CA 2.006 64.103 62.300 -0.337 0.000 1.051 170 V CB -0.745 30.648 31.823 -0.716 0.000 0.658 170 V HN 0.651 nan 8.190 nan 0.000 0.455 171 E N 0.402 120.515 120.200 -0.145 0.000 2.051 171 E HA -0.218 4.149 4.350 0.027 0.000 0.192 171 E C 2.236 178.813 176.600 -0.039 0.000 0.991 171 E CA 1.357 57.725 56.400 -0.052 0.000 0.799 171 E CB -0.259 29.433 29.700 -0.014 0.000 0.748 171 E HN 0.550 nan 8.360 nan 0.000 0.449 172 A N 0.948 123.740 122.820 -0.047 0.000 1.972 172 A HA -0.134 4.202 4.320 0.027 0.000 0.219 172 A C 2.162 179.732 177.584 -0.024 0.000 1.169 172 A CA 1.012 53.035 52.037 -0.023 0.000 0.635 172 A CB -0.493 18.496 19.000 -0.018 0.000 0.810 172 A HN 0.317 nan 8.150 nan 0.000 0.446 173 L N -1.084 120.113 121.223 -0.043 0.000 2.007 173 L HA -0.185 4.171 4.340 0.027 0.000 0.205 173 L C 2.679 179.519 176.870 -0.050 0.000 1.073 173 L CA 1.375 56.191 54.840 -0.039 0.000 0.744 173 L CB -0.567 41.471 42.059 -0.036 0.000 0.898 173 L HN 0.435 nan 8.230 nan 0.000 0.435 174 Q N -0.183 119.590 119.800 -0.045 0.000 2.508 174 Q HA -0.168 4.188 4.340 0.027 0.000 0.214 174 Q C 1.102 177.087 176.000 -0.026 0.000 0.979 174 Q CA 0.851 56.632 55.803 -0.036 0.000 0.911 174 Q CB 0.076 28.805 28.738 -0.015 0.000 0.969 174 Q HN 0.588 nan 8.270 nan 0.000 0.504 175 E N 0.181 120.368 120.200 -0.021 0.000 2.539 175 E HA 0.015 4.382 4.350 0.027 0.000 0.215 175 E C -0.052 176.541 176.600 -0.013 0.000 0.965 175 E CA -0.235 56.158 56.400 -0.012 0.000 1.019 175 E CB 0.490 30.189 29.700 -0.002 0.000 1.059 175 E HN 0.234 nan 8.360 nan 0.000 0.496 176 D N 2.284 122.673 120.400 -0.018 0.000 2.533 176 D HA -0.040 4.617 4.640 0.027 0.000 0.236 176 D C -1.631 174.657 176.300 -0.020 0.000 1.137 176 D CA -1.270 52.722 54.000 -0.014 0.000 0.867 176 D CB 1.386 42.177 40.800 -0.015 0.000 1.170 176 D HN -0.147 nan 8.370 nan 0.000 0.474 177 P HA -0.127 nan 4.420 nan 0.000 0.217 177 P C 1.317 178.602 177.300 -0.025 0.000 1.148 177 P CA 1.120 64.211 63.100 -0.015 0.000 0.828 177 P CB 0.249 31.944 31.700 -0.009 0.000 0.783 178 L N -1.325 119.879 121.223 -0.031 0.000 2.121 178 L HA 0.081 4.438 4.340 0.027 0.000 0.200 178 L C 2.116 178.951 176.870 -0.058 0.000 1.077 178 L CA 0.964 55.778 54.840 -0.043 0.000 0.766 178 L CB -0.686 41.344 42.059 -0.047 0.000 0.931 178 L HN -0.100 nan 8.230 nan 0.000 0.452 179 I N -3.113 117.415 120.570 -0.070 0.000 3.904 179 I HA 0.323 4.510 4.170 0.027 0.000 0.333 179 I C 1.819 177.873 176.117 -0.105 0.000 1.361 179 I CA 0.111 61.351 61.300 -0.100 0.000 1.116 179 I CB -0.245 37.677 38.000 -0.130 0.000 1.028 179 I HN 0.041 nan 8.210 nan 0.000 0.398 180 G N 1.531 110.288 108.800 -0.072 0.000 2.480 180 G HA2 -0.268 3.708 3.960 0.027 0.000 0.216 180 G HA3 -0.268 3.708 3.960 0.027 0.000 0.216 180 G C 1.406 176.266 174.900 -0.066 0.000 1.200 180 G CA 1.052 46.114 45.100 -0.063 0.000 0.782 180 G HN 0.560 nan 8.290 nan 0.000 0.554 181 E N -0.399 119.768 120.200 -0.055 0.000 2.118 181 E HA -0.126 4.240 4.350 0.027 0.000 0.195 181 E C 2.427 178.989 176.600 -0.062 0.000 0.992 181 E CA 0.755 57.126 56.400 -0.047 0.000 0.804 181 E CB -0.150 29.528 29.700 -0.037 0.000 0.741 181 E HN 0.307 nan 8.360 nan 0.000 0.458 182 L N 0.244 121.415 121.223 -0.086 0.000 1.994 182 L HA -0.177 4.179 4.340 0.027 0.000 0.208 182 L C 2.283 179.061 176.870 -0.152 0.000 1.071 182 L CA 1.530 56.304 54.840 -0.110 0.000 0.745 182 L CB -0.612 41.365 42.059 -0.135 0.000 0.892 182 L HN 0.011 nan 8.230 nan 0.000 0.431 183 V N -0.440 119.343 119.914 -0.219 0.000 2.358 183 V HA -0.231 3.905 4.120 0.027 0.000 0.246 183 V C 2.569 178.602 176.094 -0.102 0.000 1.047 183 V CA 1.615 63.753 62.300 -0.269 0.000 1.035 183 V CB -0.665 30.978 31.823 -0.301 0.000 0.658 183 V HN 0.533 nan 8.190 nan 0.000 0.452 184 E N 1.072 121.230 120.200 -0.070 0.000 2.219 184 E HA -0.179 4.187 4.350 0.027 0.000 0.198 184 E C 2.055 178.646 176.600 -0.015 0.000 0.998 184 E CA 1.557 57.941 56.400 -0.027 0.000 0.818 184 E CB -0.575 29.111 29.700 -0.023 0.000 0.741 184 E HN 0.535 nan 8.360 nan 0.000 0.477 185 G N -0.650 108.135 108.800 -0.026 0.000 2.603 185 G HA2 -0.091 3.885 3.960 0.027 0.000 0.214 185 G HA3 -0.091 3.885 3.960 0.027 0.000 0.214 185 G C 1.290 176.191 174.900 0.001 0.000 1.140 185 G CA 0.361 45.453 45.100 -0.012 0.000 0.800 185 G HN 0.213 nan 8.290 nan 0.000 0.533 186 K N -0.933 119.479 120.400 0.020 0.000 2.399 186 K HA 0.348 4.685 4.320 0.027 0.000 0.196 186 K C 0.334 176.975 176.600 0.067 0.000 1.103 186 K CA -0.311 56.013 56.287 0.061 0.000 0.986 186 K CB 0.674 33.267 32.500 0.156 0.000 0.952 186 K HN 0.115 nan 8.250 nan 0.000 0.541 187 L N 2.701 123.979 121.223 0.092 0.000 2.265 187 L HA 0.216 4.572 4.340 0.027 0.000 0.288 187 L C -0.915 175.977 176.870 0.037 0.000 1.058 187 L CA -0.218 54.677 54.840 0.090 0.000 0.809 187 L CB 0.650 42.801 42.059 0.155 0.000 1.179 187 L HN -0.014 nan 8.230 nan 0.000 0.429 188 K N 5.369 125.758 120.400 -0.018 0.000 2.389 188 K HA 0.206 4.543 4.320 0.027 0.000 0.261 188 K C -1.312 175.346 176.600 0.097 0.000 1.014 188 K CA -0.619 55.670 56.287 0.004 0.000 0.920 188 K CB 1.411 33.846 32.500 -0.109 0.000 1.149 188 K HN 0.314 nan 8.250 nan 0.000 0.444 189 Y N 2.981 123.303 120.300 0.037 0.000 2.350 189 Y HA 0.135 4.702 4.550 0.029 0.000 0.340 189 Y C -1.260 174.739 175.900 0.166 0.000 1.006 189 Y CA -0.995 57.157 58.100 0.087 0.000 1.166 189 Y CB 0.374 38.884 38.460 0.084 0.000 1.168 189 Y HN 0.472 nan 8.280 nan 0.000 0.502 190 Y N 9.804 129.976 120.300 -0.213 0.000 2.748 190 Y HA 0.468 5.034 4.550 0.027 0.000 0.359 190 Y C -2.720 172.989 175.900 -0.319 0.000 1.030 190 Y CA -2.966 54.960 58.100 -0.289 0.000 1.169 190 Y CB 0.663 39.018 38.460 -0.175 0.000 1.127 190 Y HN 0.469 nan 8.280 nan 0.000 0.644 191 P HA 0.361 nan 4.420 nan 0.000 0.282 191 P C -0.802 176.294 177.300 -0.339 0.000 1.249 191 P CA -0.071 62.776 63.100 -0.422 0.000 0.806 191 P CB 2.218 33.665 31.700 -0.422 0.000 0.984 192 T N -1.965 112.439 114.554 -0.249 0.000 2.868 192 T HA 0.655 5.022 4.350 0.027 0.000 0.306 192 T C -0.411 174.171 174.700 -0.196 0.000 1.224 192 T CA -0.639 61.363 62.100 -0.164 0.000 1.012 192 T CB 1.242 70.008 68.868 -0.171 0.000 1.221 192 T HN 0.518 nan 8.240 nan 0.000 0.499 193 T N -1.432 113.046 114.554 -0.127 0.000 2.932 193 T HA 0.693 5.059 4.350 0.027 0.000 0.289 193 T C 0.935 175.593 174.700 -0.069 0.000 1.039 193 T CA -0.135 61.870 62.100 -0.159 0.000 1.024 193 T CB 1.599 70.362 68.868 -0.176 0.000 1.090 193 T HN 1.098 nan 8.240 nan 0.000 0.496 194 T N -2.344 112.172 114.554 -0.063 0.000 3.016 194 T HA 0.334 4.700 4.350 0.027 0.000 0.271 194 T C 1.336 176.024 174.700 -0.019 0.000 0.968 194 T CA -0.491 61.592 62.100 -0.028 0.000 0.891 194 T CB 0.180 69.034 68.868 -0.023 0.000 1.149 194 T HN 0.472 nan 8.240 nan 0.000 0.524 195 R N 0.257 120.739 120.500 -0.030 0.000 2.453 195 R HA 0.483 4.839 4.340 0.027 0.000 0.233 195 R C 0.144 176.437 176.300 -0.012 0.000 0.895 195 R CA 0.179 56.268 56.100 -0.019 0.000 1.028 195 R CB 0.701 30.986 30.300 -0.024 0.000 1.255 195 R HN 0.418 nan 8.270 nan 0.000 0.571 196 E N -0.244 119.946 120.200 -0.017 0.000 2.299 196 E HA 0.171 4.537 4.350 0.027 0.000 0.265 196 E C -1.285 175.338 176.600 0.037 0.000 0.911 196 E CA -0.947 55.454 56.400 0.002 0.000 0.789 196 E CB 1.912 31.602 29.700 -0.017 0.000 1.246 196 E HN -0.122 nan 8.360 nan 0.000 0.427 197 E N 1.406 121.642 120.200 0.062 0.000 2.344 197 E HA 0.248 4.615 4.350 0.027 0.000 0.270 197 E C -1.664 175.058 176.600 0.204 0.000 1.021 197 E CA 0.261 56.717 56.400 0.094 0.000 0.887 197 E CB 0.288 30.029 29.700 0.067 0.000 0.997 197 E HN 0.278 nan 8.360 nan 0.000 0.429 198 F N 3.550 123.478 119.950 -0.037 0.000 2.693 198 F HA 0.186 4.729 4.527 0.027 0.000 0.309 198 F C 0.760 176.516 175.800 -0.073 0.000 1.129 198 F CA -0.728 57.249 58.000 -0.039 0.000 0.948 198 F CB 0.914 39.858 39.000 -0.094 0.000 1.315 198 F HN 0.690 nan 8.300 nan 0.000 0.447 199 H N 0.711 119.354 119.070 -0.712 0.000 2.456 199 H HA 0.014 4.587 4.556 0.027 0.000 0.296 199 H C -0.556 174.424 175.328 -0.580 0.000 1.079 199 H CA 1.498 57.181 56.048 -0.608 0.000 1.322 199 H CB -0.313 29.023 29.762 -0.709 0.000 1.388 199 H HN 0.340 nan 8.280 nan 0.000 0.538 200 H N 0.251 118.827 119.070 -0.823 0.000 2.658 200 H HA 0.510 5.082 4.556 0.027 0.000 0.337 200 H C -0.127 175.069 175.328 -0.220 0.000 1.009 200 H CA -0.541 55.204 56.048 -0.505 0.000 1.231 200 H CB 1.616 30.908 29.762 -0.783 0.000 1.508 200 H HN 0.190 nan 8.280 nan 0.000 0.517 201 M N 0.661 120.267 119.600 0.009 0.000 2.755 201 M HA 0.590 5.086 4.480 0.027 0.000 0.298 201 M C 0.024 176.334 176.300 0.017 0.000 1.251 201 M CA -0.739 54.571 55.300 0.017 0.000 0.817 201 M CB 3.010 35.628 32.600 0.031 0.000 1.760 201 M HN 0.796 nan 8.290 nan 0.000 0.473 202 G N 1.043 109.851 108.800 0.013 0.000 2.674 202 G HA2 -0.069 3.908 3.960 0.027 0.000 0.686 202 G HA3 -0.069 3.908 3.960 0.027 0.000 0.686 202 G C -1.261 173.660 174.900 0.036 0.000 1.195 202 G CA -1.084 44.033 45.100 0.029 0.000 0.776 202 G HN 0.729 nan 8.290 nan 0.000 0.654 203 R N 0.469 120.998 120.500 0.049 0.000 2.694 203 R HA 0.351 4.707 4.340 0.027 0.000 0.268 203 R C 1.729 178.094 176.300 0.108 0.000 1.061 203 R CA -0.143 56.004 56.100 0.078 0.000 1.133 203 R CB 0.572 30.927 30.300 0.092 0.000 1.020 203 R HN 0.487 nan 8.270 nan 0.000 0.475 204 I N 1.138 121.812 120.570 0.173 0.000 2.226 204 I HA -0.314 3.872 4.170 0.027 0.000 0.245 204 I C 2.375 178.550 176.117 0.096 0.000 1.100 204 I CA 1.838 63.248 61.300 0.183 0.000 1.374 204 I CB -0.458 37.742 38.000 0.333 0.000 1.057 204 I HN 0.828 nan 8.210 nan 0.000 0.413 205 T N -1.380 113.243 114.554 0.114 0.000 2.622 205 T HA -0.222 4.144 4.350 0.027 0.000 0.266 205 T C 1.603 176.309 174.700 0.010 0.000 1.047 205 T CA 1.577 63.690 62.100 0.022 0.000 1.159 205 T CB -0.646 68.236 68.868 0.024 0.000 0.863 205 T HN 0.219 nan 8.240 nan 0.000 0.422 206 D N 1.905 122.324 120.400 0.031 0.000 2.116 206 D HA -0.100 4.557 4.640 0.027 0.000 0.193 206 D C 2.146 178.446 176.300 0.001 0.000 0.998 206 D CA 1.127 55.139 54.000 0.020 0.000 0.836 206 D CB -0.559 40.259 40.800 0.031 0.000 0.951 206 D HN 0.352 nan 8.370 nan 0.000 0.449 207 N N 0.249 118.948 118.700 -0.003 0.000 2.381 207 N HA -0.041 4.716 4.740 0.027 0.000 0.182 207 N C 1.944 177.331 175.510 -0.204 0.000 1.025 207 N CA 0.176 53.195 53.050 -0.051 0.000 0.888 207 N CB -0.058 38.447 38.487 0.030 0.000 0.965 207 N HN 0.273 nan 8.380 nan 0.000 0.438 208 L N 0.019 121.126 121.223 -0.193 0.000 2.168 208 L HA 0.092 4.449 4.340 0.027 0.000 0.203 208 L C 2.216 179.066 176.870 -0.033 0.000 1.078 208 L CA 0.494 55.139 54.840 -0.326 0.000 0.780 208 L CB -0.239 41.668 42.059 -0.254 0.000 0.939 208 L HN 0.055 nan 8.230 nan 0.000 0.451 209 A N -0.018 122.833 122.820 0.052 0.000 1.877 209 A HA -0.218 4.118 4.320 0.027 0.000 0.216 209 A C 2.451 180.107 177.584 0.120 0.000 1.186 209 A CA 2.011 54.121 52.037 0.121 0.000 0.620 209 A CB -0.708 18.313 19.000 0.036 0.000 0.822 209 A HN 0.516 nan 8.150 nan 0.000 0.443 210 S N -1.997 113.737 115.700 0.058 0.000 2.453 210 S HA 0.302 4.789 4.470 0.027 0.000 0.231 210 S C 1.596 176.256 174.600 0.101 0.000 1.005 210 S CA 1.361 59.598 58.200 0.061 0.000 0.949 210 S CB -0.326 62.892 63.200 0.031 0.000 0.774 210 S HN 1.983 nan 8.310 nan 0.000 0.510 211 G N 1.522 110.372 108.800 0.085 0.000 2.176 211 G HA2 -0.320 3.656 3.960 0.027 0.000 0.232 211 G HA3 -0.320 3.656 3.960 0.027 0.000 0.232 211 G C 0.728 175.621 174.900 -0.012 0.000 0.986 211 G CA 0.525 45.738 45.100 0.188 0.000 0.643 211 G HN 0.580 nan 8.290 nan 0.000 0.522 212 K N 0.346 120.702 120.400 -0.074 0.000 2.074 212 K HA 0.005 4.341 4.320 0.027 0.000 0.209 212 K C 2.480 178.980 176.600 -0.167 0.000 1.048 212 K CA 2.135 58.388 56.287 -0.057 0.000 0.926 212 K CB -0.267 32.231 32.500 -0.003 0.000 0.713 212 K HN 0.612 nan 8.250 nan 0.000 0.444 213 V N 0.675 120.336 119.914 -0.423 0.000 2.515 213 V HA -0.192 3.944 4.120 0.027 0.000 0.250 213 V C 1.687 177.497 176.094 -0.473 0.000 1.058 213 V CA 1.573 63.471 62.300 -0.670 0.000 1.064 213 V CB -0.514 30.767 31.823 -0.904 0.000 0.675 213 V HN 0.294 nan 8.190 nan 0.000 0.461 214 F N 0.449 120.329 119.950 -0.117 0.000 2.216 214 F HA -0.039 4.504 4.527 0.027 0.000 0.300 214 F C 2.531 178.303 175.800 -0.047 0.000 1.085 214 F CA 1.593 59.559 58.000 -0.058 0.000 1.326 214 F CB -0.818 38.160 39.000 -0.037 0.000 1.027 214 F HN 0.223 nan 8.300 nan 0.000 0.497 215 E N 0.662 120.930 120.200 0.114 0.000 2.051 215 E HA -0.157 4.210 4.350 0.027 0.000 0.189 215 E C 1.651 178.284 176.600 0.056 0.000 0.979 215 E CA 1.167 57.618 56.400 0.085 0.000 0.803 215 E CB -0.201 29.547 29.700 0.081 0.000 0.761 215 E HN 0.267 nan 8.360 nan 0.000 0.451 216 D N 0.483 120.898 120.400 0.025 0.000 2.144 216 D HA -0.125 4.532 4.640 0.027 0.000 0.199 216 D C 1.855 178.180 176.300 0.041 0.000 0.984 216 D CA 0.735 54.777 54.000 0.070 0.000 0.834 216 D CB -0.005 40.845 40.800 0.084 0.000 0.955 216 D HN 0.254 nan 8.370 nan 0.000 0.465 217 L N -0.519 120.681 121.223 -0.039 0.000 2.592 217 L HA 0.194 4.551 4.340 0.027 0.000 0.227 217 L C 1.028 177.901 176.870 0.006 0.000 1.127 217 L CA 0.099 54.919 54.840 -0.032 0.000 0.884 217 L CB 0.003 41.987 42.059 -0.124 0.000 1.065 217 L HN 0.029 nan 8.230 nan 0.000 0.457 218 G N 2.400 111.220 108.800 0.033 0.000 2.338 218 G HA2 -0.279 3.697 3.960 0.027 0.000 0.296 218 G HA3 -0.279 3.697 3.960 0.027 0.000 0.296 218 G C -0.001 174.919 174.900 0.032 0.000 1.040 218 G CA 0.780 45.902 45.100 0.038 0.000 1.004 218 G HN 0.520 nan 8.290 nan 0.000 0.509 219 I N -3.604 117.003 120.570 0.060 0.000 2.969 219 I HA 0.899 5.085 4.170 0.027 0.000 0.307 219 I C 0.382 176.533 176.117 0.055 0.000 1.149 219 I CA -1.345 59.986 61.300 0.051 0.000 1.008 219 I CB 1.868 39.894 38.000 0.042 0.000 1.232 219 I HN 0.481 nan 8.210 nan 0.000 0.435 220 A N 3.401 126.215 122.820 -0.010 0.000 2.425 220 A HA 0.597 4.933 4.320 0.027 0.000 0.242 220 A C -2.392 175.001 177.584 -0.319 0.000 1.077 220 A CA -0.885 51.088 52.037 -0.106 0.000 0.781 220 A CB -0.848 18.104 19.000 -0.080 0.000 1.020 220 A HN 0.641 nan 8.150 nan 0.000 0.494 221 P HA 0.105 nan 4.420 nan 0.000 0.271 221 P C 0.100 176.884 177.300 -0.859 0.000 1.233 221 P CA -0.204 62.067 63.100 -1.381 0.000 0.789 221 P CB 0.313 31.525 31.700 -0.814 0.000 0.951 222 M N 2.463 121.408 119.600 -1.091 0.000 2.252 222 M HA 0.050 4.547 4.480 0.027 0.000 0.348 222 M C 0.021 176.172 176.300 -0.249 0.000 1.334 222 M CA 0.802 55.758 55.300 -0.573 0.000 1.071 222 M CB -0.364 31.714 32.600 -0.870 0.000 1.763 222 M HN 0.399 nan 8.290 nan 0.000 0.452 223 N N 3.849 122.493 118.700 -0.092 0.000 2.264 223 N HA 0.508 5.265 4.740 0.027 0.000 0.288 223 N C -2.835 172.694 175.510 0.032 0.000 1.094 223 N CA -1.528 51.518 53.050 -0.007 0.000 0.817 223 N CB 1.723 40.204 38.487 -0.011 0.000 1.604 223 N HN 0.123 nan 8.380 nan 0.000 0.473 224 P HA -0.205 nan 4.420 nan 0.000 0.216 224 P C 0.878 178.216 177.300 0.062 0.000 1.150 224 P CA 1.415 64.553 63.100 0.063 0.000 0.843 224 P CB 0.281 32.014 31.700 0.055 0.000 0.787 225 E N -0.259 119.970 120.200 0.049 0.000 2.106 225 E HA -0.151 4.216 4.350 0.027 0.000 0.192 225 E C 1.573 178.212 176.600 0.065 0.000 0.984 225 E CA 2.294 58.722 56.400 0.047 0.000 0.806 225 E CB -0.947 28.771 29.700 0.031 0.000 0.750 225 E HN 0.272 nan 8.360 nan 0.000 0.458 226 T N -3.025 111.574 114.554 0.076 0.000 2.971 226 T HA 0.170 4.537 4.350 0.027 0.000 0.252 226 T C 0.091 174.891 174.700 0.167 0.000 1.022 226 T CA -0.307 61.856 62.100 0.106 0.000 0.980 226 T CB 0.078 68.995 68.868 0.082 0.000 1.044 226 T HN -0.079 nan 8.240 nan 0.000 0.501 227 D N 2.248 122.746 120.400 0.162 0.000 2.177 227 D HA 0.489 5.145 4.640 0.027 0.000 0.247 227 D C -0.241 176.181 176.300 0.203 0.000 1.063 227 D CA -0.391 53.745 54.000 0.226 0.000 0.867 227 D CB 1.387 42.314 40.800 0.213 0.000 1.168 227 D HN 0.106 nan 8.370 nan 0.000 0.445 228 R N 0.711 121.349 120.500 0.231 0.000 2.628 228 R HA 0.807 5.163 4.340 0.027 0.000 0.288 228 R C -0.886 175.520 176.300 0.176 0.000 0.980 228 R CA -0.952 55.261 56.100 0.189 0.000 0.891 228 R CB 2.073 32.492 30.300 0.198 0.000 1.188 228 R HN 0.465 nan 8.270 nan 0.000 0.450 229 A N 2.943 125.879 122.820 0.193 0.000 2.498 229 A HA 0.814 5.151 4.320 0.027 0.000 0.298 229 A C -0.837 176.902 177.584 0.258 0.000 1.075 229 A CA -0.740 51.410 52.037 0.189 0.000 0.714 229 A CB 1.737 20.766 19.000 0.048 0.000 1.299 229 A HN 0.599 nan 8.150 nan 0.000 0.407 230 M N 2.067 121.851 119.600 0.307 0.000 2.253 230 M HA 0.447 4.943 4.480 0.027 0.000 0.314 230 M C -1.221 175.323 176.300 0.406 0.000 1.019 230 M CA -0.688 54.858 55.300 0.410 0.000 0.932 230 M CB 1.941 34.908 32.600 0.612 0.000 1.606 230 M HN 0.387 nan 8.290 nan 0.000 0.430 231 V N 2.045 122.166 119.914 0.345 0.000 2.459 231 V HA 0.506 4.642 4.120 0.027 0.000 0.295 231 V C -0.773 175.544 176.094 0.370 0.000 1.029 231 V CA -0.625 61.853 62.300 0.297 0.000 0.874 231 V CB 1.798 33.655 31.823 0.057 0.000 0.985 231 V HN 1.014 nan 8.190 nan 0.000 0.438 232 C N 4.341 123.944 119.300 0.506 0.000 2.892 232 C HA 0.856 5.332 4.460 0.027 0.000 0.360 232 C C 0.332 175.537 174.990 0.357 0.000 1.054 232 C CA 0.474 59.700 59.018 0.347 0.000 1.326 232 C CB -0.229 27.615 27.740 0.173 0.000 1.806 232 C HN 1.228 nan 8.230 nan 0.000 0.490 233 G N 2.901 111.896 108.800 0.325 0.000 2.664 233 G HA2 0.649 4.626 3.960 0.027 0.000 0.303 233 G HA3 0.649 4.626 3.960 0.027 0.000 0.303 233 G C -0.388 174.506 174.900 -0.010 0.000 1.243 233 G CA 0.306 45.499 45.100 0.155 0.000 0.826 233 G HN 1.411 nan 8.290 nan 0.000 0.498 234 S N -0.663 114.982 115.700 -0.093 0.000 2.589 234 S HA 0.241 4.728 4.470 0.027 0.000 0.265 234 S C 1.581 176.099 174.600 -0.136 0.000 1.342 234 S CA 0.267 58.218 58.200 -0.415 0.000 1.005 234 S CB 1.143 64.281 63.200 -0.104 0.000 0.909 234 S HN 1.314 nan 8.310 nan 0.000 0.555 235 L N 2.022 123.118 121.223 -0.211 0.000 2.012 235 L HA 0.005 4.361 4.340 0.027 0.000 0.210 235 L C 2.646 179.506 176.870 -0.016 0.000 1.073 235 L CA 2.548 57.333 54.840 -0.091 0.000 0.748 235 L CB -1.666 40.340 42.059 -0.087 0.000 0.891 235 L HN 0.947 nan 8.230 nan 0.000 0.431 236 A N -0.869 121.961 122.820 0.016 0.000 1.908 236 A HA -0.290 4.047 4.320 0.027 0.000 0.218 236 A C 2.287 179.916 177.584 0.075 0.000 1.181 236 A CA 2.007 54.071 52.037 0.045 0.000 0.627 236 A CB -1.264 17.776 19.000 0.067 0.000 0.818 236 A HN 0.609 nan 8.150 nan 0.000 0.445 237 F N 1.629 121.562 119.950 -0.028 0.000 2.102 237 F HA -0.195 4.349 4.527 0.028 0.000 0.298 237 F C 1.916 177.701 175.800 -0.025 0.000 1.105 237 F CA 2.039 60.030 58.000 -0.015 0.000 1.239 237 F CB -0.424 38.577 39.000 0.002 0.000 0.991 237 F HN 0.210 nan 8.300 nan 0.000 0.474 238 N N 0.882 119.493 118.700 -0.149 0.000 2.104 238 N HA -0.174 4.583 4.740 0.027 0.000 0.190 238 N C 2.178 177.554 175.510 -0.224 0.000 1.024 238 N CA 2.170 55.073 53.050 -0.245 0.000 0.853 238 N CB -1.004 37.449 38.487 -0.057 0.000 1.008 238 N HN 0.465 nan 8.380 nan 0.000 0.424 239 V N -1.181 118.656 119.914 -0.128 0.000 2.427 239 V HA -0.087 4.050 4.120 0.027 0.000 0.248 239 V C 1.489 177.508 176.094 -0.126 0.000 1.051 239 V CA 1.756 64.001 62.300 -0.092 0.000 1.048 239 V CB -0.512 31.285 31.823 -0.043 0.000 0.666 239 V HN -0.048 nan 8.190 nan 0.000 0.456 240 D N 0.795 121.104 120.400 -0.151 0.000 2.149 240 D HA -0.054 4.603 4.640 0.027 0.000 0.201 240 D C 2.271 178.437 176.300 -0.224 0.000 0.972 240 D CA 1.568 55.483 54.000 -0.142 0.000 0.835 240 D CB -0.283 40.466 40.800 -0.084 0.000 0.966 240 D HN 0.431 nan 8.370 nan 0.000 0.476 241 V N 0.908 120.586 119.914 -0.394 0.000 2.427 241 V HA -0.228 3.909 4.120 0.027 0.000 0.248 241 V C 2.440 178.289 176.094 -0.408 0.000 1.051 241 V CA 1.216 63.245 62.300 -0.451 0.000 1.048 241 V CB -0.400 30.991 31.823 -0.720 0.000 0.666 241 V HN 0.216 nan 8.190 nan 0.000 0.456 242 M N -0.463 118.912 119.600 -0.375 0.000 2.080 242 M HA -0.220 4.276 4.480 0.027 0.000 0.260 242 M C 2.316 178.483 176.300 -0.221 0.000 1.068 242 M CA 1.983 57.058 55.300 -0.374 0.000 1.109 242 M CB -0.568 31.969 32.600 -0.106 0.000 1.342 242 M HN 0.244 nan 8.290 nan 0.000 0.405 243 K N -0.044 120.276 120.400 -0.133 0.000 2.032 243 K HA -0.133 4.204 4.320 0.027 0.000 0.209 243 K C 1.903 178.446 176.600 -0.096 0.000 1.048 243 K CA 1.466 57.705 56.287 -0.080 0.000 0.927 243 K CB -0.545 31.915 32.500 -0.067 0.000 0.712 243 K HN 0.181 nan 8.250 nan 0.000 0.441 244 V N 2.213 122.056 119.914 -0.119 0.000 2.332 244 V HA -0.243 3.893 4.120 0.027 0.000 0.248 244 V C 2.308 178.395 176.094 -0.011 0.000 1.055 244 V CA 1.635 63.894 62.300 -0.068 0.000 1.038 244 V CB -0.502 31.285 31.823 -0.061 0.000 0.651 244 V HN 0.276 nan 8.190 nan 0.000 0.450 245 L N -0.342 120.792 121.223 -0.149 0.000 2.046 245 L HA -0.196 4.161 4.340 0.027 0.000 0.208 245 L C 2.592 179.465 176.870 0.005 0.000 1.077 245 L CA 1.755 56.502 54.840 -0.155 0.000 0.747 245 L CB -0.704 41.018 42.059 -0.562 0.000 0.896 245 L HN 0.395 nan 8.230 nan 0.000 0.432 246 E N -0.039 120.159 120.200 -0.004 0.000 2.153 246 E HA -0.194 4.172 4.350 0.027 0.000 0.194 246 E C 2.226 178.830 176.600 0.006 0.000 0.988 246 E CA 1.410 57.856 56.400 0.077 0.000 0.811 246 E CB -0.107 29.645 29.700 0.086 0.000 0.746 246 E HN 0.508 nan 8.360 nan 0.000 0.466 247 S N -0.002 115.658 115.700 -0.068 0.000 2.469 247 S HA -0.156 4.331 4.470 0.027 0.000 0.238 247 S C 1.279 175.688 174.600 -0.319 0.000 0.998 247 S CA 0.731 58.810 58.200 -0.202 0.000 0.957 247 S CB -0.257 62.767 63.200 -0.293 0.000 0.764 247 S HN 0.316 nan 8.310 nan 0.000 0.514 248 Y N 1.231 121.502 120.300 -0.049 0.000 2.607 248 Y HA 0.452 5.018 4.550 0.028 0.000 0.266 248 Y C 1.773 177.652 175.900 -0.035 0.000 1.178 248 Y CA -0.155 57.911 58.100 -0.057 0.000 1.226 248 Y CB 0.378 38.782 38.460 -0.093 0.000 1.144 248 Y HN 0.391 nan 8.280 nan 0.000 0.528 249 G N 0.117 108.963 108.800 0.076 0.000 2.176 249 G HA2 -0.287 3.690 3.960 0.027 0.000 0.253 249 G HA3 -0.287 3.690 3.960 0.027 0.000 0.253 249 G C -0.185 174.775 174.900 0.099 0.000 0.979 249 G CA -0.225 44.917 45.100 0.069 0.000 0.641 249 G HN 0.134 nan 8.290 nan 0.000 0.530 250 L N 0.501 121.814 121.223 0.149 0.000 2.395 250 L HA 0.701 5.057 4.340 0.027 0.000 0.269 250 L C 1.015 178.059 176.870 0.290 0.000 1.133 250 L CA 0.027 54.999 54.840 0.219 0.000 0.812 250 L CB 0.931 43.158 42.059 0.280 0.000 1.125 250 L HN 0.262 nan 8.230 nan 0.000 0.452 251 R N 0.959 121.543 120.500 0.139 0.000 2.670 251 R HA 0.392 4.748 4.340 0.027 0.000 0.289 251 R C -0.808 175.082 176.300 -0.683 0.000 0.965 251 R CA -0.929 55.115 56.100 -0.092 0.000 0.899 251 R CB 1.695 31.947 30.300 -0.081 0.000 1.173 251 R HN 0.557 nan 8.270 nan 0.000 0.456 252 E N 1.107 120.603 120.200 -1.172 0.000 2.415 252 E HA 0.108 4.475 4.350 0.027 0.000 0.263 252 E C -0.034 176.218 176.600 -0.581 0.000 0.995 252 E CA 0.010 55.532 56.400 -1.463 0.000 0.915 252 E CB 0.731 29.923 29.700 -0.846 0.000 0.951 252 E HN 0.696 nan 8.360 nan 0.000 0.449 253 G N 2.957 111.509 108.800 -0.412 0.000 3.182 253 G HA2 0.700 4.676 3.960 0.027 0.000 0.167 253 G HA3 0.700 4.676 3.960 0.027 0.000 0.167 253 G C -0.700 174.137 174.900 -0.106 0.000 1.537 253 G CA -0.040 44.951 45.100 -0.182 0.000 1.046 253 G HN 0.894 nan 8.290 nan 0.000 0.580 254 A N -1.963 120.829 122.820 -0.046 0.000 2.574 254 A HA 0.387 4.724 4.320 0.027 0.000 0.298 254 A C 0.336 177.923 177.584 0.006 0.000 0.987 254 A CA 0.281 52.308 52.037 -0.015 0.000 0.678 254 A CB -0.157 18.830 19.000 -0.021 0.000 1.296 254 A HN 0.675 nan 8.150 nan 0.000 0.420 255 N N 0.338 119.049 118.700 0.017 0.000 2.289 255 N HA -0.204 4.552 4.740 0.027 0.000 0.184 255 N C 1.777 177.296 175.510 0.015 0.000 1.016 255 N CA 1.981 55.045 53.050 0.023 0.000 0.872 255 N CB 0.078 38.580 38.487 0.024 0.000 0.973 255 N HN 0.800 nan 8.380 nan 0.000 0.433 256 S N -0.868 114.837 115.700 0.008 0.000 2.362 256 S HA 0.002 4.489 4.470 0.027 0.000 0.221 256 S C 0.857 175.457 174.600 0.001 0.000 1.032 256 S CA 0.556 58.758 58.200 0.004 0.000 0.973 256 S CB 0.182 63.383 63.200 0.002 0.000 0.849 256 S HN 0.134 nan 8.310 nan 0.000 0.465 257 E N 2.776 122.973 120.200 -0.005 0.000 2.346 257 E HA 0.462 4.829 4.350 0.027 0.000 0.239 257 E C -3.055 173.538 176.600 -0.012 0.000 0.943 257 E CA -2.752 53.643 56.400 -0.010 0.000 0.751 257 E CB 1.429 31.119 29.700 -0.017 0.000 1.241 257 E HN 0.227 nan 8.360 nan 0.000 0.423 258 P HA 0.117 nan 4.420 nan 0.000 0.267 258 P C 0.007 177.307 177.300 0.001 0.000 1.205 258 P CA 0.262 63.368 63.100 0.010 0.000 0.765 258 P CB 1.069 32.786 31.700 0.028 0.000 0.828 259 R N 2.318 122.812 120.500 -0.010 0.000 3.379 259 R HA 0.289 4.646 4.340 0.027 0.000 0.189 259 R C 0.868 177.181 176.300 0.022 0.000 1.353 259 R CA -0.500 55.587 56.100 -0.022 0.000 0.804 259 R CB -0.018 30.224 30.300 -0.096 0.000 1.496 259 R HN 0.192 nan 8.270 nan 0.000 0.465 260 E N 0.217 120.425 120.200 0.012 0.000 2.190 260 E HA 0.091 4.457 4.350 0.027 0.000 0.191 260 E C -0.249 176.488 176.600 0.228 0.000 0.978 260 E CA 0.824 57.298 56.400 0.123 0.000 0.839 260 E CB 0.166 29.963 29.700 0.161 0.000 0.787 260 E HN 0.272 nan 8.360 nan 0.000 0.473 261 F N -1.290 118.692 119.950 0.054 0.000 2.662 261 F HA 0.665 5.208 4.527 0.027 0.000 0.312 261 F C -1.064 174.776 175.800 0.066 0.000 1.113 261 F CA -1.927 56.109 58.000 0.059 0.000 0.951 261 F CB 1.039 40.056 39.000 0.027 0.000 1.344 261 F HN -0.238 nan 8.300 nan 0.000 0.462 262 V N 0.526 120.695 119.914 0.425 0.000 3.007 262 V HA 0.950 5.086 4.120 0.027 0.000 0.311 262 V C -0.996 175.295 176.094 0.329 0.000 1.120 262 V CA -0.613 61.857 62.300 0.283 0.000 0.980 262 V CB 0.892 32.828 31.823 0.189 0.000 1.033 262 V HN 1.658 nan 8.190 nan 0.000 0.429 263 V N -0.461 119.598 119.914 0.241 0.000 3.040 263 V HA 0.938 5.075 4.120 0.027 0.000 0.312 263 V C -0.871 175.303 176.094 0.132 0.000 1.115 263 V CA -0.423 61.991 62.300 0.190 0.000 0.998 263 V CB 1.905 33.825 31.823 0.161 0.000 1.042 263 V HN 1.333 nan 8.190 nan 0.000 0.433 264 E N 1.390 121.652 120.200 0.103 0.000 2.347 264 E HA 0.377 4.744 4.350 0.027 0.000 0.285 264 E C -1.267 175.330 176.600 -0.005 0.000 0.925 264 E CA -0.791 55.640 56.400 0.051 0.000 0.779 264 E CB 2.202 31.939 29.700 0.061 0.000 1.233 264 E HN 0.837 nan 8.360 nan 0.000 0.414 265 K N 2.011 122.369 120.400 -0.070 0.000 2.412 265 K HA 0.176 4.513 4.320 0.027 0.000 0.281 265 K C 0.673 177.161 176.600 -0.186 0.000 1.027 265 K CA 0.491 56.686 56.287 -0.153 0.000 0.989 265 K CB 1.016 33.399 32.500 -0.194 0.000 0.935 265 K HN 0.558 nan 8.250 nan 0.000 0.475 266 A N 4.423 127.122 122.820 -0.202 0.000 2.066 266 A HA 0.042 4.378 4.320 0.027 0.000 0.218 266 A C 0.263 177.847 177.584 -0.001 0.000 1.157 266 A CA 0.935 52.923 52.037 -0.081 0.000 0.670 266 A CB -0.469 18.569 19.000 0.064 0.000 0.804 266 A HN 0.720 nan 8.150 nan 0.000 0.453 267 F N -5.397 114.483 119.950 -0.117 0.000 2.842 267 F HA 0.603 5.146 4.527 0.027 0.000 0.319 267 F C -1.361 174.389 175.800 -0.084 0.000 1.159 267 F CA -1.551 56.370 58.000 -0.132 0.000 0.902 267 F CB 0.767 39.694 39.000 -0.123 0.000 1.311 267 F HN -0.210 nan 8.300 nan 0.000 0.453 268 V N 1.495 121.483 119.914 0.123 0.000 2.581 268 V HA 0.953 5.089 4.120 0.027 0.000 0.303 268 V C 0.409 176.624 176.094 0.201 0.000 1.041 268 V CA 0.264 62.592 62.300 0.047 0.000 0.907 268 V CB 0.728 32.555 31.823 0.007 0.000 0.994 268 V HN 1.739 nan 8.190 nan 0.000 0.442 269 G N 3.486 112.367 108.800 0.135 0.000 2.362 269 G HA2 -0.078 3.899 3.960 0.027 0.000 0.517 269 G HA3 -0.078 3.899 3.960 0.027 0.000 0.517 269 G C 0.072 175.093 174.900 0.202 0.000 1.256 269 G CA 0.100 45.293 45.100 0.156 0.000 1.027 269 G HN 0.567 nan 8.290 nan 0.000 0.491 270 E N -0.414 119.877 120.200 0.151 0.000 1.977 270 E HA 0.274 4.640 4.350 0.027 0.000 0.201 270 E C 1.788 178.509 176.600 0.202 0.000 0.976 270 E CA 1.532 58.012 56.400 0.134 0.000 0.868 270 E CB -0.213 29.527 29.700 0.067 0.000 0.816 270 E HN 0.881 nan 8.360 nan 0.000 0.522 271 G N -1.044 107.812 108.800 0.094 0.000 3.341 271 G HA2 0.427 4.404 3.960 0.027 0.000 0.186 271 G HA3 0.427 4.404 3.960 0.027 0.000 0.186 271 G C -0.455 174.338 174.900 -0.179 0.000 1.430 271 G CA -0.126 44.993 45.100 0.032 0.000 0.961 271 G HN 0.224 nan 8.290 nan 0.000 0.767 272 I N 0.000 120.495 120.570 -0.125 0.000 2.984 272 I HA 0.000 4.186 4.170 0.027 0.000 0.288 272 I CA 0.000 61.209 61.300 -0.152 0.000 1.566 272 I CB 0.000 37.886 38.000 -0.190 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494