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 3ca2_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.304 175.328 -0.040 0.000 0.993 4 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 4 H CB 0.000 29.722 29.762 -0.067 0.000 1.292 5 W N 1.533 122.917 121.300 0.140 0.000 2.148 5 W HA 0.465 5.147 4.660 0.036 0.000 0.347 5 W C -0.346 176.129 176.519 -0.074 0.000 1.288 5 W CA 0.549 57.898 57.345 0.006 0.000 1.252 5 W CB -0.325 28.973 29.460 -0.270 0.000 1.156 5 W HN 0.717 nan 8.180 nan 0.000 0.580 6 G N 1.394 110.231 108.800 0.063 0.000 2.588 6 G HA2 0.374 4.334 3.960 0.000 0.000 0.281 6 G HA3 0.374 4.334 3.960 0.000 0.000 0.281 6 G C -1.888 172.933 174.900 -0.132 0.000 1.223 6 G CA -0.755 44.184 45.100 -0.269 0.000 0.871 6 G HN 0.465 nan 8.290 nan 0.000 0.492 7 Y N 0.832 121.058 120.300 -0.122 0.000 2.719 7 Y HA 0.488 5.030 4.550 -0.013 0.000 0.251 7 Y C 1.390 177.217 175.900 -0.123 0.000 1.159 7 Y CA -0.135 57.919 58.100 -0.077 0.000 1.166 7 Y CB 1.067 39.475 38.460 -0.086 0.000 1.219 7 Y HN 0.673 nan 8.280 nan 0.000 0.551 8 G N 0.038 108.827 108.800 -0.017 0.000 2.537 8 G HA2 0.140 4.100 3.960 0.000 0.000 0.297 8 G HA3 0.140 4.100 3.960 0.000 0.000 0.297 8 G C 0.709 175.578 174.900 -0.052 0.000 1.310 8 G CA -0.505 44.584 45.100 -0.018 0.000 1.027 8 G HN 0.165 nan 8.290 nan 0.000 0.505 9 K N -1.394 118.943 120.400 -0.105 0.000 2.283 9 K HA -0.058 4.262 4.320 0.000 0.000 0.202 9 K C 1.799 178.214 176.600 -0.309 0.000 1.048 9 K CA 1.019 57.181 56.287 -0.209 0.000 0.948 9 K CB -0.043 32.251 32.500 -0.342 0.000 0.742 9 K HN 0.653 nan 8.250 nan 0.000 0.458 10 H N -1.063 117.942 119.070 -0.109 0.000 2.592 10 H HA 0.050 4.605 4.556 -0.002 0.000 0.265 10 H C 0.467 175.457 175.328 -0.564 0.000 0.955 10 H CA 0.743 56.600 56.048 -0.318 0.000 1.175 10 H CB 0.424 30.079 29.762 -0.177 0.000 1.433 10 H HN 0.293 nan 8.280 nan 0.000 0.537 11 N N -0.430 118.147 118.700 -0.205 0.000 2.232 11 N HA 0.092 4.832 4.740 0.000 0.000 0.240 11 N C 0.580 176.199 175.510 0.181 0.000 1.307 11 N CA 0.134 53.150 53.050 -0.057 0.000 0.859 11 N CB -0.151 38.340 38.487 0.005 0.000 1.260 11 N HN 0.130 nan 8.380 nan 0.000 0.501 12 G N 1.480 110.325 108.800 0.075 0.000 2.699 12 G HA2 0.246 4.206 3.960 0.000 0.000 0.246 12 G HA3 0.246 4.206 3.960 0.000 0.000 0.246 12 G C -1.405 173.154 174.900 -0.568 0.000 1.219 12 G CA -0.857 44.191 45.100 -0.086 0.000 0.866 12 G HN -0.034 nan 8.290 nan 0.000 0.572 13 P HA -0.161 nan 4.420 nan 0.000 0.217 13 P C 1.723 178.533 177.300 -0.817 0.000 1.148 13 P CA 1.545 63.613 63.100 -1.721 0.000 0.834 13 P CB 0.145 31.123 31.700 -1.202 0.000 0.783 14 E N -1.238 118.709 120.200 -0.421 0.000 2.409 14 E HA -0.203 4.147 4.350 0.000 0.000 0.198 14 E C 1.193 177.693 176.600 -0.168 0.000 1.024 14 E CA 1.249 57.496 56.400 -0.255 0.000 0.861 14 E CB -0.998 28.546 29.700 -0.260 0.000 0.788 14 E HN 0.464 nan 8.360 nan 0.000 0.521 15 H N -1.595 117.448 119.070 -0.045 0.000 2.740 15 H HA 0.066 4.623 4.556 0.002 0.000 0.265 15 H C 1.017 176.433 175.328 0.147 0.000 0.978 15 H CA 0.002 56.086 56.048 0.060 0.000 1.198 15 H CB 0.053 29.856 29.762 0.070 0.000 1.467 15 H HN 0.183 nan 8.280 nan 0.000 0.511 16 W N 1.973 123.375 121.300 0.170 0.000 2.350 16 W HA -0.160 4.501 4.660 0.001 0.000 0.289 16 W C 2.415 179.022 176.519 0.147 0.000 1.215 16 W CA 1.442 58.886 57.345 0.164 0.000 1.236 16 W CB -1.252 28.256 29.460 0.080 0.000 1.130 16 W HN 0.578 nan 8.180 nan 0.000 0.541 17 H N -0.742 118.517 119.070 0.315 0.000 2.422 17 H HA -0.084 4.472 4.556 0.000 0.000 0.298 17 H C 1.910 177.312 175.328 0.123 0.000 1.098 17 H CA 1.965 58.125 56.048 0.188 0.000 1.315 17 H CB -0.704 29.117 29.762 0.098 0.000 1.382 17 H HN 0.035 nan 8.280 nan 0.000 0.523 18 K N 0.039 120.156 120.400 -0.472 0.000 2.057 18 K HA -0.122 4.198 4.320 0.000 0.000 0.207 18 K C 1.243 177.731 176.600 -0.186 0.000 1.049 18 K CA 1.633 57.732 56.287 -0.313 0.000 0.931 18 K CB 0.108 32.428 32.500 -0.300 0.000 0.714 18 K HN 0.490 nan 8.250 nan 0.000 0.440 19 D N -1.039 119.236 120.400 -0.208 0.000 2.355 19 D HA 0.032 4.672 4.640 0.000 0.000 0.206 19 D C -0.326 175.470 176.300 -0.839 0.000 1.010 19 D CA 0.638 54.331 54.000 -0.512 0.000 0.875 19 D CB 0.515 40.940 40.800 -0.624 0.000 0.966 19 D HN 0.044 nan 8.370 nan 0.000 0.512 20 F N 0.916 120.863 119.950 -0.004 0.000 2.809 20 F HA 0.260 4.786 4.527 -0.002 0.000 0.369 20 F C -1.784 174.044 175.800 0.047 0.000 1.225 20 F CA -1.841 56.154 58.000 -0.009 0.000 1.201 20 F CB 1.784 40.735 39.000 -0.082 0.000 1.527 20 F HN -0.252 nan 8.300 nan 0.000 0.565 21 P HA -0.196 nan 4.420 nan 0.000 0.221 21 P C 1.866 179.250 177.300 0.140 0.000 1.145 21 P CA 1.269 64.454 63.100 0.141 0.000 0.795 21 P CB 0.704 32.453 31.700 0.082 0.000 0.775 22 I N -0.504 120.150 120.570 0.139 0.000 2.850 22 I HA -0.209 3.961 4.170 0.000 0.000 0.266 22 I C 2.053 178.241 176.117 0.118 0.000 1.257 22 I CA 0.702 62.067 61.300 0.108 0.000 1.465 22 I CB -0.241 37.813 38.000 0.089 0.000 1.091 22 I HN -0.115 nan 8.210 nan 0.000 0.467 23 A N 0.596 123.518 122.820 0.169 0.000 2.032 23 A HA -0.216 4.104 4.320 0.000 0.000 0.221 23 A C 1.950 179.604 177.584 0.117 0.000 1.165 23 A CA 1.494 53.640 52.037 0.181 0.000 0.645 23 A CB -0.323 18.846 19.000 0.282 0.000 0.807 23 A HN 0.469 nan 8.150 nan 0.000 0.453 24 K N 0.059 120.516 120.400 0.096 0.000 2.493 24 K HA 0.217 4.537 4.320 0.000 0.000 0.207 24 K C 0.855 177.480 176.600 0.042 0.000 1.033 24 K CA 0.197 56.510 56.287 0.043 0.000 1.161 24 K CB 0.384 32.894 32.500 0.016 0.000 0.873 24 K HN 0.374 nan 8.250 nan 0.000 0.491 25 G N 1.152 109.986 108.800 0.057 0.000 2.631 25 G HA2 -0.044 3.916 3.960 0.000 0.000 0.271 25 G HA3 -0.044 3.916 3.960 0.000 0.000 0.271 25 G C 0.590 175.519 174.900 0.048 0.000 1.302 25 G CA -0.326 44.806 45.100 0.053 0.000 1.002 25 G HN 0.087 nan 8.290 nan 0.000 0.519 26 E N -0.629 119.601 120.200 0.050 0.000 2.442 26 E HA -0.017 4.333 4.350 0.000 0.000 0.195 26 E C 1.407 178.050 176.600 0.072 0.000 1.030 26 E CA 0.352 56.783 56.400 0.051 0.000 0.869 26 E CB 0.308 30.036 29.700 0.046 0.000 0.857 26 E HN 0.665 nan 8.360 nan 0.000 0.505 27 R N 0.410 120.964 120.500 0.090 0.000 2.711 27 R HA 0.247 4.587 4.340 0.000 0.000 0.350 27 R C -0.125 176.271 176.300 0.160 0.000 1.146 27 R CA -0.396 55.784 56.100 0.134 0.000 1.190 27 R CB 0.295 30.675 30.300 0.134 0.000 1.312 27 R HN -0.232 nan 8.270 nan 0.000 0.635 28 Q N 0.866 120.743 119.800 0.127 0.000 2.306 28 Q HA 0.373 4.713 4.340 0.000 0.000 0.241 28 Q C -0.433 175.649 176.000 0.136 0.000 0.948 28 Q CA -0.085 55.792 55.803 0.124 0.000 0.886 28 Q CB 2.021 30.810 28.738 0.085 0.000 1.227 28 Q HN 0.314 nan 8.270 nan 0.000 0.457 29 S N 2.104 117.879 115.700 0.125 0.000 2.600 29 S HA 0.661 5.131 4.470 0.000 0.000 0.300 29 S C -2.328 172.232 174.600 -0.067 0.000 1.087 29 S CA -1.128 57.087 58.200 0.024 0.000 0.965 29 S CB 2.083 65.290 63.200 0.011 0.000 1.089 29 S HN 0.457 nan 8.310 nan 0.000 0.496 30 P HA 0.539 nan 4.420 nan 0.000 0.282 30 P C -1.019 176.082 177.300 -0.332 0.000 1.287 30 P CA -0.453 62.283 63.100 -0.607 0.000 0.792 30 P CB 0.735 31.888 31.700 -0.912 0.000 1.163 31 V N -4.159 115.561 119.914 -0.323 0.000 3.130 31 V HA 0.573 4.693 4.120 0.000 0.000 0.310 31 V C -0.949 175.065 176.094 -0.134 0.000 1.158 31 V CA -1.063 61.102 62.300 -0.224 0.000 1.029 31 V CB 1.520 33.113 31.823 -0.382 0.000 1.057 31 V HN 0.439 nan 8.190 nan 0.000 0.436 32 D N 0.962 121.280 120.400 -0.138 0.000 2.264 32 D HA 0.456 5.096 4.640 0.000 0.000 0.250 32 D C -0.358 175.834 176.300 -0.180 0.000 1.113 32 D CA -0.254 53.677 54.000 -0.115 0.000 0.871 32 D CB 1.019 41.760 40.800 -0.099 0.000 1.167 32 D HN 0.666 nan 8.370 nan 0.000 0.447 33 I N 3.394 123.832 120.570 -0.221 0.000 2.291 33 I HA 0.128 4.298 4.170 0.000 0.000 0.290 33 I C 0.014 175.937 176.117 -0.324 0.000 1.050 33 I CA -0.624 60.450 61.300 -0.376 0.000 1.245 33 I CB 0.953 38.552 38.000 -0.668 0.000 1.405 33 I HN 0.356 nan 8.210 nan 0.000 0.478 34 D N 5.407 125.664 120.400 -0.239 0.000 2.365 34 D HA 0.031 4.671 4.640 0.000 0.000 0.237 34 D C 1.414 177.615 176.300 -0.165 0.000 1.190 34 D CA -0.199 53.717 54.000 -0.140 0.000 0.867 34 D CB 1.340 42.100 40.800 -0.068 0.000 1.050 34 D HN 0.664 nan 8.370 nan 0.000 0.491 35 T N 1.304 115.743 114.554 -0.193 0.000 2.915 35 T HA -0.160 4.190 4.350 0.000 0.000 0.269 35 T C 1.470 176.027 174.700 -0.239 0.000 1.071 35 T CA 0.987 62.973 62.100 -0.189 0.000 1.132 35 T CB -0.229 68.563 68.868 -0.128 0.000 0.878 35 T HN 0.469 nan 8.240 nan 0.000 0.479 36 H N 0.386 119.474 119.070 0.030 0.000 2.482 36 H HA 0.147 4.704 4.556 0.000 0.000 0.286 36 H C 2.077 177.414 175.328 0.016 0.000 1.017 36 H CA 1.429 57.494 56.048 0.028 0.000 1.322 36 H CB -0.154 29.617 29.762 0.015 0.000 1.426 36 H HN 0.400 nan 8.280 nan 0.000 0.546 37 T N 0.611 115.213 114.554 0.079 0.000 3.057 37 T HA 0.229 4.579 4.350 0.000 0.000 0.254 37 T C 1.020 175.732 174.700 0.020 0.000 1.094 37 T CA 0.208 62.332 62.100 0.041 0.000 1.088 37 T CB -0.099 68.780 68.868 0.018 0.000 0.934 37 T HN 0.322 nan 8.240 nan 0.000 0.497 38 A N 1.940 124.766 122.820 0.010 0.000 2.498 38 A HA 0.309 4.629 4.320 0.000 0.000 0.239 38 A C 0.452 178.061 177.584 0.042 0.000 1.068 38 A CA 0.146 52.204 52.037 0.035 0.000 0.766 38 A CB 0.238 19.302 19.000 0.107 0.000 1.003 38 A HN 0.090 nan 8.150 nan 0.000 0.497 39 K N 1.906 122.330 120.400 0.039 0.000 2.240 39 K HA 0.167 4.487 4.320 0.000 0.000 0.271 39 K C -1.103 175.496 176.600 -0.002 0.000 1.018 39 K CA -0.354 55.951 56.287 0.030 0.000 0.874 39 K CB 0.918 33.432 32.500 0.023 0.000 1.098 39 K HN 0.708 nan 8.250 nan 0.000 0.458 40 Y N 3.418 123.661 120.300 -0.096 0.000 2.650 40 Y HA -0.063 4.487 4.550 0.000 0.000 0.331 40 Y C -0.182 175.665 175.900 -0.089 0.000 1.165 40 Y CA 0.209 58.222 58.100 -0.145 0.000 1.473 40 Y CB 0.382 38.758 38.460 -0.140 0.000 1.224 40 Y HN 0.443 nan 8.280 nan 0.000 0.533 41 D N 9.204 129.133 120.400 -0.785 0.000 2.440 41 D HA 0.273 4.913 4.640 0.000 0.000 0.239 41 D C -2.142 173.671 176.300 -0.812 0.000 1.084 41 D CA -2.647 51.019 54.000 -0.558 0.000 0.843 41 D CB 1.824 42.473 40.800 -0.252 0.000 1.097 41 D HN 0.361 nan 8.370 nan 0.000 0.531 42 P HA -0.042 nan 4.420 nan 0.000 0.233 42 P C 0.851 178.069 177.300 -0.137 0.000 1.167 42 P CA 0.424 63.350 63.100 -0.288 0.000 0.770 42 P CB 0.148 31.922 31.700 0.123 0.000 0.837 43 S N -1.621 114.003 115.700 -0.127 0.000 2.562 43 S HA 0.067 4.537 4.470 0.000 0.000 0.221 43 S C 0.775 175.341 174.600 -0.057 0.000 0.975 43 S CA -0.250 57.913 58.200 -0.062 0.000 0.918 43 S CB -0.804 62.371 63.200 -0.042 0.000 0.772 43 S HN -0.031 nan 8.310 nan 0.000 0.531 44 L N 2.870 124.034 121.223 -0.098 0.000 2.319 44 L HA 0.419 4.759 4.340 0.000 0.000 0.280 44 L C -0.005 176.861 176.870 -0.006 0.000 1.099 44 L CA -0.019 54.799 54.840 -0.037 0.000 0.828 44 L CB 0.590 42.606 42.059 -0.073 0.000 1.150 44 L HN 0.096 nan 8.230 nan 0.000 0.442 45 K N 5.284 125.707 120.400 0.037 0.000 2.107 45 K HA 0.406 4.726 4.320 0.000 0.000 0.251 45 K C -2.263 174.396 176.600 0.100 0.000 1.012 45 K CA -1.440 54.871 56.287 0.040 0.000 0.920 45 K CB 0.120 32.630 32.500 0.016 0.000 1.033 45 K HN 0.423 nan 8.250 nan 0.000 0.478 46 P HA 0.046 nan 4.420 nan 0.000 0.271 46 P C -0.635 176.688 177.300 0.039 0.000 1.218 46 P CA -0.180 62.976 63.100 0.093 0.000 0.780 46 P CB 0.465 32.186 31.700 0.035 0.000 0.901 47 L N 1.211 122.448 121.223 0.023 0.000 2.439 47 L HA 0.190 4.530 4.340 0.000 0.000 0.269 47 L C 0.886 177.675 176.870 -0.134 0.000 1.179 47 L CA 0.361 55.113 54.840 -0.146 0.000 0.828 47 L CB 0.429 42.342 42.059 -0.243 0.000 1.106 47 L HN 0.369 nan 8.230 nan 0.000 0.467 48 S N 2.031 117.627 115.700 -0.174 0.000 2.601 48 S HA 0.447 4.917 4.470 0.000 0.000 0.312 48 S C -0.624 173.834 174.600 -0.237 0.000 1.107 48 S CA -0.605 57.497 58.200 -0.163 0.000 1.129 48 S CB 0.619 63.744 63.200 -0.125 0.000 0.982 48 S HN 0.284 nan 8.310 nan 0.000 0.469 49 V N 4.929 124.672 119.914 -0.284 0.000 2.311 49 V HA 0.426 4.546 4.120 0.000 0.000 0.275 49 V C -0.037 175.820 176.094 -0.395 0.000 1.022 49 V CA -0.564 61.452 62.300 -0.473 0.000 0.830 49 V CB 1.237 32.714 31.823 -0.577 0.000 1.012 49 V HN 0.808 nan 8.190 nan 0.000 0.452 50 S N 4.776 120.296 115.700 -0.300 0.000 2.475 50 S HA 0.453 4.923 4.470 0.000 0.000 0.249 50 S C 0.094 174.743 174.600 0.082 0.000 1.298 50 S CA -0.420 57.718 58.200 -0.104 0.000 1.125 50 S CB -0.021 63.153 63.200 -0.043 0.000 1.054 50 S HN 0.755 nan 8.310 nan 0.000 0.484 51 Y N 1.098 121.378 120.300 -0.033 0.000 2.584 51 Y HA 0.040 4.591 4.550 0.002 0.000 0.254 51 Y C 1.921 177.813 175.900 -0.013 0.000 1.177 51 Y CA -0.651 57.431 58.100 -0.030 0.000 1.216 51 Y CB 0.412 38.847 38.460 -0.042 0.000 1.172 51 Y HN 0.576 nan 8.280 nan 0.000 0.529 52 D N 0.477 120.953 120.400 0.128 0.000 2.178 52 D HA -0.241 4.399 4.640 0.000 0.000 0.201 52 D C 1.255 177.596 176.300 0.067 0.000 0.980 52 D CA 1.166 55.210 54.000 0.072 0.000 0.842 52 D CB 0.013 40.835 40.800 0.037 0.000 0.948 52 D HN 0.331 nan 8.370 nan 0.000 0.472 53 Q N 0.173 120.019 119.800 0.076 0.000 2.204 53 Q HA 0.376 4.716 4.340 0.000 0.000 0.209 53 Q C -0.225 175.827 176.000 0.086 0.000 0.861 53 Q CA -0.239 55.604 55.803 0.067 0.000 0.971 53 Q CB 0.749 29.519 28.738 0.053 0.000 1.095 53 Q HN 0.355 nan 8.270 nan 0.000 0.486 54 A N 0.073 122.954 122.820 0.102 0.000 2.540 54 A HA 0.243 4.563 4.320 0.000 0.000 0.239 54 A C -0.096 177.619 177.584 0.217 0.000 1.061 54 A CA 0.380 52.504 52.037 0.145 0.000 0.758 54 A CB 0.322 19.377 19.000 0.092 0.000 0.991 54 A HN 0.214 nan 8.150 nan 0.000 0.502 55 T N 2.664 117.391 114.554 0.289 0.000 2.963 55 T HA 0.429 4.779 4.350 0.000 0.000 0.343 55 T C 0.333 175.123 174.700 0.150 0.000 1.146 55 T CA -0.007 62.206 62.100 0.187 0.000 1.016 55 T CB 0.335 69.269 68.868 0.110 0.000 1.046 55 T HN 0.942 nan 8.240 nan 0.000 0.496 56 S N 3.277 118.952 115.700 -0.042 0.000 2.592 56 S HA 0.506 4.976 4.470 0.000 0.000 0.271 56 S C 0.822 175.280 174.600 -0.238 0.000 1.326 56 S CA -0.735 57.154 58.200 -0.519 0.000 1.024 56 S CB 0.861 63.740 63.200 -0.535 0.000 0.921 56 S HN 0.570 nan 8.310 nan 0.000 0.527 57 L N 0.642 121.723 121.223 -0.237 0.000 2.586 57 L HA 0.407 4.747 4.340 0.000 0.000 0.204 57 L C 0.793 177.630 176.870 -0.055 0.000 1.053 57 L CA -0.123 54.654 54.840 -0.105 0.000 0.856 57 L CB 0.063 42.080 42.059 -0.070 0.000 1.192 57 L HN 0.879 nan 8.230 nan 0.000 0.484 58 R N -0.627 119.834 120.500 -0.066 0.000 2.733 58 R HA 0.611 4.951 4.340 0.000 0.000 0.272 58 R C -1.477 174.773 176.300 -0.083 0.000 1.029 58 R CA -0.660 55.430 56.100 -0.016 0.000 0.888 58 R CB 1.670 31.944 30.300 -0.043 0.000 1.251 58 R HN -0.050 nan 8.270 nan 0.000 0.464 59 I N 1.504 122.005 120.570 -0.115 0.000 2.545 59 I HA 0.639 4.809 4.170 0.000 0.000 0.292 59 I C -1.766 174.251 176.117 -0.167 0.000 1.040 59 I CA -1.444 59.702 61.300 -0.257 0.000 1.068 59 I CB 1.953 39.613 38.000 -0.567 0.000 1.251 59 I HN 0.737 nan 8.210 nan 0.000 0.424 60 L N 7.489 128.639 121.223 -0.123 0.000 2.445 60 L HA 0.555 4.895 4.340 0.000 0.000 0.262 60 L C -1.599 175.248 176.870 -0.039 0.000 0.974 60 L CA -0.384 54.406 54.840 -0.084 0.000 0.822 60 L CB 1.948 43.959 42.059 -0.080 0.000 1.339 60 L HN 0.596 nan 8.230 nan 0.000 0.409 61 N N 2.499 121.176 118.700 -0.037 0.000 2.462 61 N HA 0.196 4.936 4.740 0.000 0.000 0.242 61 N C -0.389 175.094 175.510 -0.044 0.000 1.010 61 N CA -0.249 52.800 53.050 -0.001 0.000 0.939 61 N CB 0.629 39.114 38.487 -0.002 0.000 1.127 61 N HN 0.810 nan 8.380 nan 0.000 0.509 62 N N 2.994 121.629 118.700 -0.107 0.000 2.276 62 N HA 0.158 4.898 4.740 0.000 0.000 0.212 62 N C 1.009 176.428 175.510 -0.152 0.000 1.127 62 N CA 0.247 53.198 53.050 -0.164 0.000 0.834 62 N CB 0.008 38.337 38.487 -0.263 0.000 1.014 62 N HN 0.632 nan 8.380 nan 0.000 0.491 63 G N 0.548 109.320 108.800 -0.047 0.000 2.199 63 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 63 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 63 G C 0.593 175.635 174.900 0.237 0.000 0.982 63 G CA 0.608 45.756 45.100 0.079 0.000 0.632 63 G HN 0.735 nan 8.290 nan 0.000 0.529 64 H N -1.529 117.657 119.070 0.193 0.000 3.622 64 H HA 0.708 5.274 4.556 0.016 0.000 0.259 64 H C 0.736 176.223 175.328 0.265 0.000 1.145 64 H CA 0.902 57.144 56.048 0.323 0.000 1.178 64 H CB 0.159 30.103 29.762 0.304 0.000 1.542 64 H HN 1.479 nan 8.280 nan 0.000 0.586 65 A N 1.090 123.936 122.820 0.045 0.000 2.438 65 A HA 0.485 4.805 4.320 0.000 0.000 0.301 65 A C -2.030 175.594 177.584 0.066 0.000 1.101 65 A CA -0.668 51.391 52.037 0.035 0.000 0.621 65 A CB 0.394 19.345 19.000 -0.082 0.000 1.350 65 A HN 0.225 nan 8.150 nan 0.000 0.496 66 F N 0.158 120.154 119.950 0.077 0.000 2.507 66 F HA 0.761 5.275 4.527 -0.021 0.000 0.325 66 F C -0.512 175.261 175.800 -0.044 0.000 1.116 66 F CA -0.852 57.116 58.000 -0.053 0.000 0.930 66 F CB 1.207 40.125 39.000 -0.136 0.000 1.146 66 F HN 0.507 nan 8.300 nan 0.000 0.447 67 N N 1.984 120.676 118.700 -0.013 0.000 2.405 67 N HA 0.607 5.347 4.740 0.000 0.000 0.299 67 N C -1.610 173.779 175.510 -0.202 0.000 1.075 67 N CA -1.075 51.909 53.050 -0.110 0.000 0.884 67 N CB 2.696 41.124 38.487 -0.097 0.000 1.194 67 N HN 0.430 nan 8.380 nan 0.000 0.491 68 V N 2.053 121.700 119.914 -0.446 0.000 2.350 68 V HA 0.200 4.320 4.120 0.000 0.000 0.276 68 V C -0.151 175.701 176.094 -0.403 0.000 1.028 68 V CA -0.435 61.511 62.300 -0.590 0.000 0.860 68 V CB 1.000 32.182 31.823 -1.068 0.000 0.990 68 V HN 0.662 nan 8.190 nan 0.000 0.453 69 E N 4.009 124.025 120.200 -0.307 0.000 2.204 69 E HA 0.617 4.967 4.350 0.000 0.000 0.276 69 E C -1.362 175.050 176.600 -0.314 0.000 0.974 69 E CA -0.341 55.961 56.400 -0.163 0.000 0.815 69 E CB 1.836 31.471 29.700 -0.108 0.000 1.119 69 E HN 0.495 nan 8.360 nan 0.000 0.393 70 F N 0.545 120.484 119.950 -0.018 0.000 2.579 70 F HA 0.181 4.709 4.527 0.001 0.000 0.324 70 F C 0.236 176.055 175.800 0.032 0.000 1.058 70 F CA -1.071 56.938 58.000 0.015 0.000 0.944 70 F CB 1.272 40.275 39.000 0.004 0.000 1.245 70 F HN 0.288 nan 8.300 nan 0.000 0.477 71 D N 1.620 122.149 120.400 0.215 0.000 2.344 71 D HA 0.078 4.718 4.640 0.000 0.000 0.253 71 D C -0.171 176.239 176.300 0.183 0.000 1.255 71 D CA -0.123 53.969 54.000 0.155 0.000 0.894 71 D CB 0.369 41.237 40.800 0.113 0.000 1.067 71 D HN 0.528 nan 8.370 nan 0.000 0.492 72 D N 1.160 121.687 120.400 0.211 0.000 2.643 72 D HA -0.040 4.600 4.640 0.000 0.000 0.244 72 D C 0.730 177.188 176.300 0.263 0.000 1.257 72 D CA -0.268 53.877 54.000 0.242 0.000 0.831 72 D CB -0.309 40.738 40.800 0.412 0.000 1.043 72 D HN 0.176 nan 8.370 nan 0.000 0.488 73 S N -1.234 114.576 115.700 0.183 0.000 2.593 73 S HA 0.081 4.551 4.470 0.000 0.000 0.217 73 S C 0.649 175.323 174.600 0.123 0.000 0.966 73 S CA -0.084 58.214 58.200 0.163 0.000 0.914 73 S CB 0.024 63.295 63.200 0.117 0.000 0.776 73 S HN 0.288 nan 8.310 nan 0.000 0.523 74 Q N -0.100 119.756 119.800 0.094 0.000 2.511 74 Q HA 0.327 4.667 4.340 0.000 0.000 0.289 74 Q C -1.856 174.156 176.000 0.020 0.000 1.021 74 Q CA -0.878 54.957 55.803 0.053 0.000 0.785 74 Q CB 1.209 29.975 28.738 0.047 0.000 1.472 74 Q HN 0.012 nan 8.270 nan 0.000 0.411 75 D N 1.435 121.832 120.400 -0.005 0.000 2.767 75 D HA 0.056 4.696 4.640 0.000 0.000 0.231 75 D C 0.275 176.576 176.300 0.002 0.000 1.105 75 D CA 0.544 54.528 54.000 -0.028 0.000 1.024 75 D CB 0.271 41.048 40.800 -0.038 0.000 1.123 75 D HN 0.277 nan 8.370 nan 0.000 0.470 76 K N 0.115 120.528 120.400 0.021 0.000 2.128 76 K HA 0.182 4.502 4.320 0.000 0.000 0.202 76 K C 0.642 177.279 176.600 0.061 0.000 1.050 76 K CA 0.486 56.799 56.287 0.044 0.000 0.966 76 K CB 0.554 33.092 32.500 0.064 0.000 0.759 76 K HN 0.124 nan 8.250 nan 0.000 0.454 77 A N 1.482 124.335 122.820 0.054 0.000 2.375 77 A HA 0.498 4.818 4.320 0.000 0.000 0.291 77 A C -0.705 176.983 177.584 0.173 0.000 1.160 77 A CA -0.712 51.402 52.037 0.127 0.000 0.747 77 A CB 0.821 19.773 19.000 -0.080 0.000 1.170 77 A HN 0.012 nan 8.150 nan 0.000 0.458 78 V N 0.557 120.593 119.914 0.203 0.000 3.040 78 V HA 0.808 4.928 4.120 0.000 0.000 0.312 78 V C -0.863 175.248 176.094 0.028 0.000 1.115 78 V CA -1.011 61.361 62.300 0.119 0.000 0.998 78 V CB 2.003 33.831 31.823 0.009 0.000 1.042 78 V HN 0.818 nan 8.190 nan 0.000 0.433 79 L N 2.973 124.160 121.223 -0.059 0.000 2.356 79 L HA 0.753 5.093 4.340 0.000 0.000 0.277 79 L C -0.531 176.232 176.870 -0.177 0.000 0.996 79 L CA -0.399 54.283 54.840 -0.262 0.000 0.822 79 L CB 1.666 43.342 42.059 -0.638 0.000 1.256 79 L HN 1.146 nan 8.230 nan 0.000 0.413 80 K N 2.920 123.208 120.400 -0.188 0.000 2.499 80 K HA 0.858 5.178 4.320 0.000 0.000 0.277 80 K C -0.099 176.408 176.600 -0.154 0.000 1.025 80 K CA -0.216 55.996 56.287 -0.124 0.000 0.900 80 K CB 1.857 34.317 32.500 -0.066 0.000 1.494 80 K HN 0.669 nan 8.250 nan 0.000 0.442 81 G N -0.359 108.374 108.800 -0.110 0.000 2.593 81 G HA2 0.150 4.110 3.960 0.000 0.000 0.237 81 G HA3 0.150 4.110 3.960 0.000 0.000 0.237 81 G C 0.580 175.399 174.900 -0.135 0.000 1.312 81 G CA 0.371 45.412 45.100 -0.098 0.000 0.896 81 G HN 1.803 nan 8.290 nan 0.000 0.574 82 G N -0.737 108.006 108.800 -0.095 0.000 2.596 82 G HA2 -0.038 3.922 3.960 0.000 0.000 0.295 82 G HA3 -0.038 3.922 3.960 0.000 0.000 0.295 82 G C -0.396 174.490 174.900 -0.024 0.000 1.240 82 G CA 1.634 46.684 45.100 -0.083 0.000 0.985 82 G HN 1.596 nan 8.290 nan 0.000 0.555 83 P HA 0.254 nan 4.420 nan 0.000 0.255 83 P C 0.790 178.047 177.300 -0.072 0.000 1.248 83 P CA 0.145 63.230 63.100 -0.024 0.000 0.807 83 P CB -0.002 31.702 31.700 0.007 0.000 1.150 84 L N 0.111 121.251 121.223 -0.138 0.000 2.456 84 L HA 0.371 4.711 4.340 0.000 0.000 0.257 84 L C 0.469 177.332 176.870 -0.011 0.000 1.162 84 L CA -0.118 54.646 54.840 -0.126 0.000 0.808 84 L CB 0.255 42.146 42.059 -0.281 0.000 1.136 84 L HN -0.209 nan 8.230 nan 0.000 0.466 85 D N 1.088 121.537 120.400 0.082 0.000 2.471 85 D HA 0.505 5.145 4.640 0.000 0.000 0.245 85 D C 0.254 176.624 176.300 0.116 0.000 1.116 85 D CA 0.493 54.539 54.000 0.076 0.000 0.853 85 D CB 1.873 42.709 40.800 0.060 0.000 1.123 85 D HN 0.764 nan 8.370 nan 0.000 0.540 86 G N 2.168 110.999 108.800 0.052 0.000 2.660 86 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 86 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 86 G C -0.415 174.524 174.900 0.064 0.000 1.345 86 G CA -0.785 44.321 45.100 0.009 0.000 0.877 86 G HN 0.407 nan 8.290 nan 0.000 0.549 87 T N 0.842 115.375 114.554 -0.036 0.000 2.795 87 T HA 0.606 4.956 4.350 0.000 0.000 0.282 87 T C -0.810 173.801 174.700 -0.148 0.000 0.980 87 T CA 0.141 62.217 62.100 -0.041 0.000 1.012 87 T CB 1.033 69.840 68.868 -0.102 0.000 0.936 87 T HN 0.478 nan 8.240 nan 0.000 0.457 88 Y N 1.897 122.090 120.300 -0.178 0.000 2.341 88 Y HA 0.462 5.012 4.550 -0.001 0.000 0.338 88 Y C 0.825 176.614 175.900 -0.185 0.000 0.965 88 Y CA -1.155 56.833 58.100 -0.187 0.000 1.108 88 Y CB 1.426 39.804 38.460 -0.137 0.000 1.180 88 Y HN 0.333 nan 8.280 nan 0.000 0.458 89 R N 2.896 123.211 120.500 -0.308 0.000 2.312 89 R HA 0.352 4.692 4.340 0.000 0.000 0.311 89 R C -1.035 175.178 176.300 -0.144 0.000 1.004 89 R CA -1.120 54.802 56.100 -0.297 0.000 0.902 89 R CB 1.367 31.300 30.300 -0.611 0.000 1.073 89 R HN 0.523 nan 8.270 nan 0.000 0.457 90 L N 4.021 125.225 121.223 -0.032 0.000 2.462 90 L HA 0.066 4.406 4.340 0.000 0.000 0.272 90 L C 0.577 177.393 176.870 -0.090 0.000 1.166 90 L CA 0.825 55.490 54.840 -0.292 0.000 0.880 90 L CB 0.444 42.185 42.059 -0.529 0.000 1.142 90 L HN 0.801 nan 8.230 nan 0.000 0.473 91 I N 2.373 122.961 120.570 0.031 0.000 3.194 91 I HA 0.148 4.318 4.170 0.000 0.000 0.271 91 I C -0.120 176.102 176.117 0.176 0.000 1.150 91 I CA 0.125 61.536 61.300 0.185 0.000 1.440 91 I CB 0.288 38.445 38.000 0.262 0.000 1.276 91 I HN 0.911 nan 8.210 nan 0.000 0.457 92 Q N 0.140 120.007 119.800 0.112 0.000 2.687 92 Q HA 0.402 4.742 4.340 0.000 0.000 0.295 92 Q C -1.221 174.875 176.000 0.159 0.000 0.920 92 Q CA -0.790 55.109 55.803 0.160 0.000 0.766 92 Q CB 1.454 30.219 28.738 0.045 0.000 1.467 92 Q HN 0.159 nan 8.270 nan 0.000 0.415 93 F N -1.099 118.936 119.950 0.142 0.000 2.588 93 F HA 0.915 5.446 4.527 0.007 0.000 0.314 93 F C -0.870 174.881 175.800 -0.081 0.000 1.069 93 F CA -0.594 57.379 58.000 -0.044 0.000 0.931 93 F CB 1.948 40.884 39.000 -0.106 0.000 1.260 93 F HN 0.867 nan 8.300 nan 0.000 0.465 94 H N -0.227 118.871 119.070 0.047 0.000 2.960 94 H HA 0.656 5.215 4.556 0.005 0.000 0.323 94 H C -2.245 172.869 175.328 -0.356 0.000 1.326 94 H CA -1.101 54.822 56.048 -0.208 0.000 1.124 94 H CB 1.828 31.498 29.762 -0.153 0.000 1.853 94 H HN 0.659 nan 8.280 nan 0.000 0.536 95 F N -0.398 119.461 119.950 -0.151 0.000 2.631 95 F HA 0.500 5.023 4.527 -0.007 0.000 0.328 95 F C 0.047 175.828 175.800 -0.030 0.000 1.067 95 F CA -0.711 57.302 58.000 0.022 0.000 0.969 95 F CB 1.843 40.992 39.000 0.250 0.000 1.332 95 F HN 0.431 nan 8.300 nan 0.000 0.490 96 H N -0.064 119.333 119.070 0.544 0.000 2.667 96 H HA 0.343 4.902 4.556 0.005 0.000 0.353 96 H C -1.553 174.077 175.328 0.504 0.000 1.072 96 H CA -0.905 55.327 56.048 0.305 0.000 1.214 96 H CB 2.105 32.026 29.762 0.265 0.000 1.600 96 H HN 0.810 nan 8.280 nan 0.000 0.527 97 W N 1.844 123.399 121.300 0.425 0.000 3.038 97 W HA 0.714 5.362 4.660 -0.020 0.000 0.347 97 W C -0.762 175.982 176.519 0.376 0.000 1.219 97 W CA -1.286 56.275 57.345 0.359 0.000 1.142 97 W CB 0.544 30.232 29.460 0.380 0.000 1.484 97 W HN 0.680 nan 8.180 nan 0.000 0.586 98 G N -0.288 108.803 108.800 0.486 0.000 2.820 98 G HA2 0.429 4.389 3.960 0.000 0.000 0.291 98 G HA3 0.429 4.389 3.960 0.000 0.000 0.291 98 G C 0.205 175.333 174.900 0.379 0.000 1.323 98 G CA -0.415 44.929 45.100 0.408 0.000 1.055 98 G HN 0.908 nan 8.290 nan 0.000 0.520 99 S N -1.471 114.407 115.700 0.297 0.000 2.470 99 S HA 0.249 4.719 4.470 0.000 0.000 0.225 99 S C 0.629 175.335 174.600 0.177 0.000 1.006 99 S CA 0.292 58.628 58.200 0.228 0.000 0.934 99 S CB -0.089 63.223 63.200 0.186 0.000 0.778 99 S HN 0.195 nan 8.310 nan 0.000 0.517 100 L N 1.491 122.813 121.223 0.165 0.000 2.327 100 L HA 0.500 4.840 4.340 0.000 0.000 0.258 100 L C -0.007 176.919 176.870 0.094 0.000 1.024 100 L CA -0.384 54.521 54.840 0.108 0.000 0.825 100 L CB 1.462 43.573 42.059 0.086 0.000 1.386 100 L HN -0.035 nan 8.230 nan 0.000 0.417 101 D N 1.011 121.446 120.400 0.057 0.000 2.310 101 D HA -0.049 4.591 4.640 0.000 0.000 0.212 101 D C 1.655 177.963 176.300 0.012 0.000 0.965 101 D CA 1.032 55.056 54.000 0.039 0.000 0.879 101 D CB 0.289 41.100 40.800 0.018 0.000 0.921 101 D HN 0.830 nan 8.370 nan 0.000 0.510 102 G N 0.017 108.819 108.800 0.002 0.000 2.920 102 G HA2 -0.033 3.927 3.960 0.000 0.000 0.208 102 G HA3 -0.033 3.927 3.960 0.000 0.000 0.208 102 G C 0.554 175.411 174.900 -0.071 0.000 1.159 102 G CA 0.062 45.139 45.100 -0.038 0.000 0.784 102 G HN 0.377 nan 8.290 nan 0.000 0.535 103 Q N -3.549 116.219 119.800 -0.053 0.000 2.590 103 Q HA 0.599 4.939 4.340 0.000 0.000 0.295 103 Q C 0.121 176.014 176.000 -0.178 0.000 0.973 103 Q CA -0.467 55.222 55.803 -0.190 0.000 0.768 103 Q CB 1.410 30.075 28.738 -0.123 0.000 1.479 103 Q HN 0.390 nan 8.270 nan 0.000 0.419 104 G N 0.462 108.947 108.800 -0.526 0.000 3.211 104 G HA2 -0.168 3.792 3.960 0.000 0.000 0.202 104 G HA3 -0.168 3.792 3.960 0.000 0.000 0.202 104 G C 0.112 174.921 174.900 -0.151 0.000 1.035 104 G CA 0.090 45.057 45.100 -0.222 0.000 0.846 104 G HN 1.168 nan 8.290 nan 0.000 0.464 105 S N 0.448 116.090 115.700 -0.097 0.000 2.600 105 S HA 0.575 5.045 4.470 0.000 0.000 0.265 105 S C 0.870 175.471 174.600 0.001 0.000 1.325 105 S CA 0.711 58.998 58.200 0.145 0.000 1.002 105 S CB 1.967 65.405 63.200 0.396 0.000 0.921 105 S HN 0.366 nan 8.310 nan 0.000 0.554 106 E N 0.516 120.811 120.200 0.158 0.000 2.079 106 E HA 0.044 4.394 4.350 0.000 0.000 0.191 106 E C -0.095 176.493 176.600 -0.020 0.000 0.961 106 E CA 0.482 56.920 56.400 0.063 0.000 0.823 106 E CB -0.146 29.557 29.700 0.006 0.000 0.789 106 E HN 0.773 nan 8.360 nan 0.000 0.459 107 H N 0.564 119.749 119.070 0.192 0.000 2.551 107 H HA 0.164 4.720 4.556 -0.000 0.000 0.358 107 H C 0.120 175.609 175.328 0.269 0.000 1.151 107 H CA 0.305 56.471 56.048 0.197 0.000 1.374 107 H CB 1.066 30.972 29.762 0.240 0.000 1.473 107 H HN 0.012 nan 8.280 nan 0.000 0.574 108 T N -1.099 113.580 114.554 0.208 0.000 2.916 108 T HA 0.630 4.980 4.350 0.000 0.000 0.292 108 T C -0.827 173.857 174.700 -0.026 0.000 1.055 108 T CA -0.993 61.124 62.100 0.027 0.000 1.009 108 T CB 1.238 70.069 68.868 -0.062 0.000 1.118 108 T HN 0.276 nan 8.240 nan 0.000 0.497 109 V N 2.314 122.158 119.914 -0.116 0.000 2.407 109 V HA 0.360 4.480 4.120 0.000 0.000 0.291 109 V C -0.460 175.559 176.094 -0.124 0.000 1.018 109 V CA -0.585 61.624 62.300 -0.151 0.000 0.842 109 V CB 0.890 32.664 31.823 -0.082 0.000 0.996 109 V HN 1.117 nan 8.190 nan 0.000 0.426 110 D N 4.694 125.018 120.400 -0.128 0.000 2.708 110 D HA -0.182 4.458 4.640 0.000 0.000 0.236 110 D C 1.062 177.318 176.300 -0.073 0.000 1.146 110 D CA 1.021 54.978 54.000 -0.071 0.000 0.662 110 D CB -0.423 40.359 40.800 -0.029 0.000 1.059 110 D HN 0.845 nan 8.370 nan 0.000 0.428 111 K N -2.846 117.500 120.400 -0.089 0.000 3.547 111 K HA -0.267 4.053 4.320 0.000 0.000 0.309 111 K C 0.566 177.091 176.600 -0.125 0.000 1.324 111 K CA 1.317 57.550 56.287 -0.090 0.000 0.988 111 K CB -1.371 31.089 32.500 -0.067 0.000 1.261 111 K HN 0.566 nan 8.250 nan 0.000 0.444 112 K N 2.266 122.568 120.400 -0.162 0.000 2.276 112 K HA 0.175 4.495 4.320 0.000 0.000 0.283 112 K C -0.473 175.935 176.600 -0.322 0.000 1.044 112 K CA -0.039 56.093 56.287 -0.259 0.000 0.944 112 K CB 0.588 32.884 32.500 -0.339 0.000 1.012 112 K HN -0.028 nan 8.250 nan 0.000 0.472 113 K N 3.257 123.456 120.400 -0.335 0.000 2.182 113 K HA 0.227 4.547 4.320 0.000 0.000 0.262 113 K C -1.073 175.311 176.600 -0.361 0.000 0.957 113 K CA -0.660 55.455 56.287 -0.287 0.000 0.842 113 K CB 1.089 33.422 32.500 -0.278 0.000 1.099 113 K HN 0.382 nan 8.250 nan 0.000 0.438 114 Y N 0.008 120.200 120.300 -0.179 0.000 2.432 114 Y HA 0.218 4.767 4.550 -0.001 0.000 0.322 114 Y C 1.388 177.280 175.900 -0.013 0.000 1.246 114 Y CA -0.282 57.771 58.100 -0.079 0.000 1.268 114 Y CB 1.305 39.749 38.460 -0.027 0.000 1.276 114 Y HN 0.755 nan 8.280 nan 0.000 0.499 115 A N 1.183 124.122 122.820 0.198 0.000 2.015 115 A HA 0.332 4.652 4.320 0.000 0.000 0.219 115 A C 0.780 178.507 177.584 0.238 0.000 1.163 115 A CA 1.643 53.772 52.037 0.154 0.000 0.646 115 A CB -0.521 18.548 19.000 0.115 0.000 0.806 115 A HN 0.757 nan 8.150 nan 0.000 0.448 116 A N -1.705 121.303 122.820 0.313 0.000 2.586 116 A HA 0.653 4.973 4.320 0.000 0.000 0.290 116 A C -1.009 176.840 177.584 0.441 0.000 1.086 116 A CA -0.224 52.064 52.037 0.418 0.000 0.665 116 A CB 0.738 20.012 19.000 0.457 0.000 1.279 116 A HN 0.232 nan 8.150 nan 0.000 0.423 117 E N 0.201 120.682 120.200 0.468 0.000 2.290 117 E HA 0.519 4.869 4.350 0.000 0.000 0.274 117 E C -1.978 174.736 176.600 0.191 0.000 0.889 117 E CA -0.651 55.941 56.400 0.321 0.000 0.760 117 E CB 1.732 31.606 29.700 0.290 0.000 1.206 117 E HN 0.758 nan 8.360 nan 0.000 0.419 118 L N 4.559 125.820 121.223 0.064 0.000 2.307 118 L HA 0.444 4.784 4.340 0.000 0.000 0.282 118 L C -1.505 175.270 176.870 -0.158 0.000 1.051 118 L CA -0.085 54.606 54.840 -0.249 0.000 0.804 118 L CB 1.002 42.910 42.059 -0.251 0.000 1.197 118 L HN 0.641 nan 8.230 nan 0.000 0.431 119 H N 5.340 124.258 119.070 -0.253 0.000 2.727 119 H HA 0.463 5.019 4.556 -0.001 0.000 0.330 119 H C -1.068 174.138 175.328 -0.203 0.000 0.986 119 H CA -0.835 55.121 56.048 -0.154 0.000 1.251 119 H CB 1.438 31.145 29.762 -0.092 0.000 1.493 119 H HN 0.495 nan 8.280 nan 0.000 0.515 120 L N 4.561 125.822 121.223 0.063 0.000 2.259 120 L HA 0.241 4.581 4.340 0.000 0.000 0.288 120 L C -0.389 176.460 176.870 -0.035 0.000 1.051 120 L CA -0.687 54.167 54.840 0.023 0.000 0.824 120 L CB 0.882 42.993 42.059 0.086 0.000 1.206 120 L HN 0.374 nan 8.230 nan 0.000 0.429 121 V N 2.767 122.641 119.914 -0.067 0.000 2.461 121 V HA 0.296 4.416 4.120 0.000 0.000 0.275 121 V C -0.342 175.691 176.094 -0.101 0.000 1.047 121 V CA -0.551 61.763 62.300 0.022 0.000 0.955 121 V CB 0.523 32.464 31.823 0.196 0.000 0.988 121 V HN 0.617 nan 8.190 nan 0.000 0.471 122 H N 3.458 122.637 119.070 0.181 0.000 2.690 122 H HA 0.638 5.195 4.556 0.003 0.000 0.368 122 H C -0.720 174.845 175.328 0.396 0.000 1.150 122 H CA -0.656 55.521 56.048 0.214 0.000 1.174 122 H CB 1.655 31.499 29.762 0.136 0.000 1.684 122 H HN 0.809 nan 8.280 nan 0.000 0.538 123 W N 1.454 122.981 121.300 0.379 0.000 2.736 123 W HA 0.434 5.094 4.660 -0.001 0.000 0.335 123 W C -0.800 175.694 176.519 -0.041 0.000 1.059 123 W CA -0.913 56.560 57.345 0.215 0.000 1.226 123 W CB 1.045 30.638 29.460 0.223 0.000 1.416 123 W HN 0.453 nan 8.180 nan 0.000 0.505 124 N N 3.198 121.822 118.700 -0.128 0.000 2.438 124 N HA -0.003 4.737 4.740 0.000 0.000 0.267 124 N C 0.571 175.997 175.510 -0.141 0.000 1.222 124 N CA 0.591 53.264 53.050 -0.628 0.000 0.930 124 N CB 0.886 39.076 38.487 -0.495 0.000 1.083 124 N HN 0.541 nan 8.380 nan 0.000 0.476 128 Y N 1.730 122.079 120.300 0.082 0.000 2.466 128 Y HA 0.220 4.770 4.550 0.000 0.000 0.272 128 Y C 1.890 177.835 175.900 0.075 0.000 1.169 128 Y CA 0.573 58.709 58.100 0.061 0.000 1.285 128 Y CB 1.026 39.496 38.460 0.017 0.000 1.078 128 Y HN 0.439 nan 8.280 nan 0.000 0.523 129 G N 0.919 109.898 108.800 0.298 0.000 2.396 129 G HA2 -0.367 3.593 3.960 0.000 0.000 0.242 129 G HA3 -0.367 3.593 3.960 0.000 0.000 0.242 129 G C -0.153 174.762 174.900 0.025 0.000 1.069 129 G CA 0.796 46.026 45.100 0.217 0.000 0.633 129 G HN 0.537 nan 8.290 nan 0.000 0.517 130 D N -2.244 117.958 120.400 -0.329 0.000 2.609 130 D HA 0.552 5.192 4.640 0.000 0.000 0.239 130 D C 0.512 176.234 176.300 -0.964 0.000 1.229 130 D CA -0.353 53.194 54.000 -0.755 0.000 0.808 130 D CB 0.061 40.669 40.800 -0.319 0.000 1.448 130 D HN 0.193 nan 8.370 nan 0.000 0.433 131 F N 1.210 120.391 119.950 -1.281 0.000 2.095 131 F HA 0.038 4.568 4.527 0.005 0.000 0.298 131 F C 2.225 177.797 175.800 -0.381 0.000 1.104 131 F CA 2.453 59.921 58.000 -0.887 0.000 1.232 131 F CB -0.368 38.245 39.000 -0.645 0.000 0.987 131 F HN 0.544 nan 8.300 nan 0.000 0.475 132 G N 0.228 108.926 108.800 -0.169 0.000 2.442 132 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 132 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 132 G C 1.723 176.490 174.900 -0.221 0.000 1.141 132 G CA 0.851 45.869 45.100 -0.137 0.000 0.763 132 G HN 0.180 nan 8.290 nan 0.000 0.554 133 K N 0.738 121.003 120.400 -0.225 0.000 2.116 133 K HA 0.246 4.566 4.320 0.000 0.000 0.203 133 K C 2.863 179.290 176.600 -0.289 0.000 1.052 133 K CA 0.955 57.130 56.287 -0.186 0.000 0.952 133 K CB -0.845 31.606 32.500 -0.082 0.000 0.729 133 K HN 0.227 nan 8.250 nan 0.000 0.446 134 A N 1.391 124.032 122.820 -0.298 0.000 1.908 134 A HA -0.150 4.170 4.320 0.000 0.000 0.218 134 A C 2.190 179.525 177.584 -0.415 0.000 1.181 134 A CA 2.132 53.981 52.037 -0.313 0.000 0.627 134 A CB -0.922 18.000 19.000 -0.131 0.000 0.818 134 A HN 0.149 nan 8.150 nan 0.000 0.445 135 V N -2.527 117.089 119.914 -0.497 0.000 3.241 135 V HA -0.173 3.947 4.120 0.000 0.000 0.269 135 V C 1.463 177.393 176.094 -0.272 0.000 1.151 135 V CA 1.934 63.997 62.300 -0.395 0.000 1.158 135 V CB -1.104 30.471 31.823 -0.415 0.000 0.764 135 V HN 0.654 nan 8.190 nan 0.000 0.508 136 Q N 0.022 119.653 119.800 -0.282 0.000 2.280 136 Q HA 0.252 4.592 4.340 0.000 0.000 0.201 136 Q C 0.000 175.851 176.000 -0.249 0.000 0.890 136 Q CA -0.014 55.659 55.803 -0.216 0.000 0.947 136 Q CB 0.361 28.989 28.738 -0.184 0.000 1.081 136 Q HN 0.657 nan 8.270 nan 0.000 0.502 137 Q N 0.342 119.937 119.800 -0.341 0.000 2.348 137 Q HA 0.223 4.563 4.340 0.000 0.000 0.271 137 Q C -1.899 173.999 176.000 -0.171 0.000 1.067 137 Q CA -2.134 53.466 55.803 -0.339 0.000 0.839 137 Q CB 1.391 29.661 28.738 -0.779 0.000 1.354 137 Q HN -0.100 nan 8.270 nan 0.000 0.447 138 P HA -0.141 nan 4.420 nan 0.000 0.218 138 P C 0.056 177.371 177.300 0.026 0.000 1.149 138 P CA 1.427 64.519 63.100 -0.013 0.000 0.817 138 P CB 0.365 32.073 31.700 0.014 0.000 0.785 139 D N -1.336 119.110 120.400 0.076 0.000 2.670 139 D HA 0.169 4.809 4.640 0.000 0.000 0.255 139 D C 1.606 178.065 176.300 0.265 0.000 1.286 139 D CA -0.522 53.581 54.000 0.172 0.000 0.830 139 D CB -0.909 40.021 40.800 0.216 0.000 1.065 139 D HN 0.032 nan 8.370 nan 0.000 0.486 140 G N 0.296 109.162 108.800 0.109 0.000 2.402 140 G HA2 0.056 4.016 3.960 0.000 0.000 0.216 140 G HA3 0.056 4.016 3.960 0.000 0.000 0.216 140 G C 0.642 175.662 174.900 0.200 0.000 1.162 140 G CA 0.402 45.545 45.100 0.072 0.000 0.777 140 G HN 0.306 nan 8.290 nan 0.000 0.539 141 L N -0.531 120.809 121.223 0.196 0.000 2.323 141 L HA 0.750 5.090 4.340 0.000 0.000 0.265 141 L C -0.589 176.358 176.870 0.130 0.000 1.012 141 L CA -1.184 53.800 54.840 0.240 0.000 0.820 141 L CB 2.443 44.532 42.059 0.050 0.000 1.334 141 L HN 0.050 nan 8.230 nan 0.000 0.427 142 A N 1.638 124.495 122.820 0.062 0.000 2.335 142 A HA 0.761 5.081 4.320 0.000 0.000 0.304 142 A C -1.094 176.343 177.584 -0.244 0.000 1.118 142 A CA -0.450 51.396 52.037 -0.319 0.000 0.757 142 A CB 1.508 20.079 19.000 -0.715 0.000 1.188 142 A HN 0.342 nan 8.150 nan 0.000 0.460 143 V N 3.663 123.264 119.914 -0.522 0.000 2.448 143 V HA 0.376 4.496 4.120 0.000 0.000 0.295 143 V C -0.150 175.765 176.094 -0.297 0.000 1.025 143 V CA -0.507 61.497 62.300 -0.493 0.000 0.859 143 V CB 1.680 32.848 31.823 -1.091 0.000 0.988 143 V HN 0.825 nan 8.190 nan 0.000 0.431 144 L N 4.295 125.493 121.223 -0.042 0.000 2.260 144 L HA 0.630 4.970 4.340 0.000 0.000 0.289 144 L C 0.708 177.657 176.870 0.132 0.000 1.057 144 L CA 0.008 54.861 54.840 0.023 0.000 0.811 144 L CB 1.082 43.182 42.059 0.068 0.000 1.184 144 L HN 0.840 nan 8.230 nan 0.000 0.429 145 G N 5.911 114.814 108.800 0.171 0.000 2.372 145 G HA2 0.653 4.613 3.960 0.000 0.000 0.323 145 G HA3 0.653 4.613 3.960 0.000 0.000 0.323 145 G C -0.777 174.081 174.900 -0.069 0.000 1.152 145 G CA -0.396 44.832 45.100 0.212 0.000 0.906 145 G HN 0.522 nan 8.290 nan 0.000 0.460 146 I N 1.742 122.252 120.570 -0.100 0.000 2.499 146 I HA 0.327 4.497 4.170 0.000 0.000 0.288 146 I C -0.842 175.197 176.117 -0.130 0.000 1.048 146 I CA -0.674 60.545 61.300 -0.136 0.000 1.062 146 I CB 2.076 40.063 38.000 -0.021 0.000 1.238 146 I HN 0.231 nan 8.210 nan 0.000 0.426 147 F N 5.804 125.735 119.950 -0.032 0.000 2.389 147 F HA 0.445 4.971 4.527 -0.001 0.000 0.337 147 F C -0.046 175.715 175.800 -0.066 0.000 1.112 147 F CA -0.476 57.425 58.000 -0.165 0.000 1.192 147 F CB 0.755 39.311 39.000 -0.740 0.000 1.185 147 F HN 0.154 nan 8.300 nan 0.000 0.552 148 L N 2.899 124.281 121.223 0.265 0.000 2.362 148 L HA 0.442 4.782 4.340 0.000 0.000 0.275 148 L C -0.350 176.679 176.870 0.266 0.000 0.998 148 L CA -0.754 54.222 54.840 0.226 0.000 0.820 148 L CB 1.775 43.970 42.059 0.227 0.000 1.270 148 L HN 0.604 nan 8.230 nan 0.000 0.415 149 K N 2.005 122.541 120.400 0.227 0.000 2.221 149 K HA 0.814 5.134 4.320 0.000 0.000 0.243 149 K C -1.184 175.481 176.600 0.109 0.000 0.968 149 K CA -0.901 55.524 56.287 0.229 0.000 0.846 149 K CB 1.963 34.617 32.500 0.258 0.000 1.141 149 K HN 0.179 nan 8.250 nan 0.000 0.434 150 V N 1.716 121.671 119.914 0.068 0.000 2.461 150 V HA 0.497 4.617 4.120 0.000 0.000 0.275 150 V C 0.532 176.640 176.094 0.023 0.000 1.047 150 V CA 0.555 62.868 62.300 0.022 0.000 0.955 150 V CB 0.407 32.232 31.823 0.003 0.000 0.988 150 V HN 1.101 nan 8.190 nan 0.000 0.471 151 G N 3.471 112.281 108.800 0.015 0.000 3.078 151 G HA2 0.262 4.222 3.960 0.000 0.000 0.131 151 G HA3 0.262 4.222 3.960 0.000 0.000 0.131 151 G C -0.290 174.615 174.900 0.008 0.000 1.219 151 G CA -0.124 44.985 45.100 0.016 0.000 1.319 151 G HN 0.556 nan 8.290 nan 0.000 0.653 152 S N 0.654 116.362 115.700 0.015 0.000 2.603 152 S HA 0.602 5.072 4.470 0.000 0.000 0.268 152 S C 0.660 175.267 174.600 0.011 0.000 1.317 152 S CA 0.194 58.401 58.200 0.012 0.000 1.012 152 S CB 1.298 64.507 63.200 0.016 0.000 0.926 152 S HN 1.171 nan 8.310 nan 0.000 0.539 153 A N 1.472 124.297 122.820 0.008 0.000 2.445 153 A HA 0.429 4.749 4.320 0.000 0.000 0.242 153 A C 0.149 177.749 177.584 0.026 0.000 1.075 153 A CA -0.152 51.890 52.037 0.009 0.000 0.777 153 A CB 0.021 19.026 19.000 0.008 0.000 1.013 153 A HN 0.579 nan 8.150 nan 0.000 0.493 154 K N 2.684 123.107 120.400 0.038 0.000 2.334 154 K HA 0.468 4.788 4.320 0.000 0.000 0.265 154 K C -2.347 174.301 176.600 0.081 0.000 1.039 154 K CA -2.109 54.217 56.287 0.065 0.000 0.920 154 K CB 1.169 33.723 32.500 0.089 0.000 1.160 154 K HN 0.292 nan 8.250 nan 0.000 0.451 155 P HA -0.156 nan 4.420 nan 0.000 0.214 155 P C 0.906 178.276 177.300 0.117 0.000 1.163 155 P CA 1.427 64.573 63.100 0.077 0.000 0.889 155 P CB 0.227 31.959 31.700 0.054 0.000 0.790 156 G N -0.897 107.979 108.800 0.127 0.000 2.535 156 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 156 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 156 G C 1.315 176.434 174.900 0.364 0.000 1.122 156 G CA 0.258 45.464 45.100 0.177 0.000 0.769 156 G HN 0.229 nan 8.290 nan 0.000 0.549 157 L N -0.439 120.970 121.223 0.309 0.000 2.477 157 L HA 0.310 4.650 4.340 0.000 0.000 0.220 157 L C 2.501 179.539 176.870 0.281 0.000 1.106 157 L CA 0.980 56.032 54.840 0.354 0.000 0.851 157 L CB 0.008 42.221 42.059 0.256 0.000 0.994 157 L HN 0.163 nan 8.230 nan 0.000 0.462 158 Q N 0.255 120.181 119.800 0.210 0.000 2.135 158 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 158 Q C 2.115 178.220 176.000 0.176 0.000 0.981 158 Q CA 1.868 57.761 55.803 0.149 0.000 0.856 158 Q CB -0.080 28.721 28.738 0.106 0.000 0.902 158 Q HN 0.444 nan 8.270 nan 0.000 0.425 159 K N -1.165 119.399 120.400 0.273 0.000 2.103 159 K HA -0.129 4.191 4.320 0.000 0.000 0.207 159 K C 1.909 178.696 176.600 0.312 0.000 1.048 159 K CA 1.467 57.946 56.287 0.320 0.000 0.930 159 K CB -0.077 32.701 32.500 0.463 0.000 0.716 159 K HN 0.080 nan 8.250 nan 0.000 0.444 160 V N 0.487 120.539 119.914 0.229 0.000 2.323 160 V HA -0.204 3.916 4.120 0.000 0.000 0.244 160 V C 2.193 178.187 176.094 -0.167 0.000 1.041 160 V CA 1.370 63.618 62.300 -0.086 0.000 1.025 160 V CB -0.237 31.583 31.823 -0.005 0.000 0.656 160 V HN 0.079 nan 8.190 nan 0.000 0.451 161 V N 0.440 120.342 119.914 -0.020 0.000 2.324 161 V HA -0.296 3.824 4.120 0.000 0.000 0.250 161 V C 2.272 178.308 176.094 -0.097 0.000 1.060 161 V CA 2.310 64.575 62.300 -0.058 0.000 1.042 161 V CB -0.713 31.119 31.823 0.014 0.000 0.650 161 V HN 0.574 nan 8.190 nan 0.000 0.450 162 D N -0.651 119.727 120.400 -0.036 0.000 2.178 162 D HA -0.113 4.527 4.640 0.000 0.000 0.202 162 D C 1.961 178.222 176.300 -0.065 0.000 0.974 162 D CA 1.155 55.138 54.000 -0.029 0.000 0.841 162 D CB -0.151 40.666 40.800 0.029 0.000 0.953 162 D HN 0.368 nan 8.370 nan 0.000 0.478 163 V N 0.719 120.571 119.914 -0.103 0.000 3.306 163 V HA -0.029 4.091 4.120 0.000 0.000 0.264 163 V C 2.075 178.013 176.094 -0.261 0.000 1.149 163 V CA 0.393 62.603 62.300 -0.149 0.000 1.143 163 V CB -0.252 31.483 31.823 -0.146 0.000 0.767 163 V HN 0.163 nan 8.190 nan 0.000 0.476 164 L N -0.389 120.632 121.223 -0.337 0.000 2.187 164 L HA -0.178 4.162 4.340 0.000 0.000 0.213 164 L C 2.314 179.035 176.870 -0.248 0.000 1.100 164 L CA 1.716 56.314 54.840 -0.404 0.000 0.765 164 L CB -0.780 40.989 42.059 -0.483 0.000 0.904 164 L HN 0.355 nan 8.230 nan 0.000 0.437 165 D N -0.216 120.080 120.400 -0.173 0.000 2.123 165 D HA -0.166 4.474 4.640 0.000 0.000 0.196 165 D C 2.340 178.578 176.300 -0.103 0.000 0.992 165 D CA 1.382 55.314 54.000 -0.114 0.000 0.833 165 D CB 0.072 40.822 40.800 -0.082 0.000 0.954 165 D HN 0.135 nan 8.370 nan 0.000 0.455 166 S N -0.087 115.547 115.700 -0.110 0.000 2.447 166 S HA -0.065 4.405 4.470 0.000 0.000 0.233 166 S C 1.567 176.107 174.600 -0.100 0.000 1.006 166 S CA 0.393 58.538 58.200 -0.093 0.000 0.957 166 S CB 0.031 63.177 63.200 -0.091 0.000 0.773 166 S HN 0.423 nan 8.310 nan 0.000 0.507 167 I N -1.916 118.573 120.570 -0.135 0.000 3.176 167 I HA 0.452 4.622 4.170 0.000 0.000 0.339 167 I C 0.856 176.906 176.117 -0.110 0.000 1.505 167 I CA -0.450 60.776 61.300 -0.124 0.000 0.969 167 I CB 0.392 38.291 38.000 -0.167 0.000 1.636 167 I HN -0.147 nan 8.210 nan 0.000 0.523 168 K N 1.616 121.962 120.400 -0.091 0.000 2.063 168 K HA -0.086 4.234 4.320 0.000 0.000 0.208 168 K C 0.883 177.460 176.600 -0.038 0.000 1.048 168 K CA 2.007 58.253 56.287 -0.069 0.000 0.928 168 K CB 0.047 32.514 32.500 -0.055 0.000 0.713 168 K HN 0.720 nan 8.250 nan 0.000 0.442 169 T N -1.560 112.978 114.554 -0.026 0.000 2.940 169 T HA 0.237 4.587 4.350 0.000 0.000 0.288 169 T C -0.519 174.180 174.700 -0.002 0.000 1.033 169 T CA -1.072 61.026 62.100 -0.004 0.000 1.033 169 T CB 1.875 70.742 68.868 -0.001 0.000 1.079 169 T HN 0.054 nan 8.240 nan 0.000 0.496 170 K N 0.337 120.747 120.400 0.017 0.000 2.511 170 K HA 0.294 4.614 4.320 0.000 0.000 0.280 170 K C 1.400 177.995 176.600 -0.008 0.000 1.008 170 K CA 1.332 57.626 56.287 0.011 0.000 1.050 170 K CB -0.581 31.936 32.500 0.028 0.000 0.889 170 K HN 1.152 nan 8.250 nan 0.000 0.484 171 G N 2.979 111.766 108.800 -0.022 0.000 2.195 171 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 171 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 171 G C -0.336 174.545 174.900 -0.032 0.000 0.984 171 G CA -0.032 45.051 45.100 -0.027 0.000 0.633 171 G HN 0.544 nan 8.290 nan 0.000 0.525 172 K N 1.163 121.542 120.400 -0.036 0.000 2.185 172 K HA 0.673 4.993 4.320 0.000 0.000 0.271 172 K C 0.440 177.006 176.600 -0.057 0.000 1.013 172 K CA 0.421 56.681 56.287 -0.044 0.000 0.943 172 K CB 1.617 34.088 32.500 -0.049 0.000 0.998 172 K HN 0.869 nan 8.250 nan 0.000 0.468 173 S N -0.693 114.973 115.700 -0.058 0.000 2.564 173 S HA 0.854 5.324 4.470 0.000 0.000 0.274 173 S C -1.288 173.276 174.600 -0.059 0.000 1.124 173 S CA -0.920 57.240 58.200 -0.066 0.000 0.869 173 S CB 2.155 65.322 63.200 -0.056 0.000 1.105 173 S HN 0.653 nan 8.310 nan 0.000 0.472 174 A N 1.326 124.109 122.820 -0.061 0.000 2.486 174 A HA 0.708 5.028 4.320 0.000 0.000 0.300 174 A C -1.367 176.223 177.584 0.010 0.000 1.048 174 A CA -0.791 51.227 52.037 -0.032 0.000 0.696 174 A CB 0.994 19.967 19.000 -0.045 0.000 1.278 174 A HN 0.776 nan 8.150 nan 0.000 0.405 175 D N 0.328 120.745 120.400 0.028 0.000 2.488 175 D HA 0.352 4.992 4.640 0.000 0.000 0.238 175 D C -0.920 175.465 176.300 0.142 0.000 1.138 175 D CA 1.380 55.407 54.000 0.045 0.000 0.873 175 D CB 0.288 41.098 40.800 0.016 0.000 1.183 175 D HN 0.344 nan 8.370 nan 0.000 0.458 176 F N 1.808 121.702 119.950 -0.093 0.000 2.824 176 F HA 0.118 4.651 4.527 0.011 0.000 0.368 176 F C -0.242 175.510 175.800 -0.080 0.000 1.398 176 F CA -0.517 57.424 58.000 -0.099 0.000 1.142 176 F CB 0.240 39.144 39.000 -0.161 0.000 1.997 176 F HN 0.163 nan 8.300 nan 0.000 0.598 177 T N -1.384 113.035 114.554 -0.226 0.000 2.874 177 T HA 0.314 4.664 4.350 0.000 0.000 0.281 177 T C 0.461 175.025 174.700 -0.225 0.000 0.994 177 T CA -0.252 61.738 62.100 -0.183 0.000 1.015 177 T CB 1.043 69.856 68.868 -0.092 0.000 1.028 177 T HN 0.465 nan 8.240 nan 0.000 0.523 178 N N -0.997 117.632 118.700 -0.118 0.000 2.721 178 N HA -0.187 4.553 4.740 0.000 0.000 0.249 178 N C -1.084 174.385 175.510 -0.069 0.000 1.072 178 N CA 0.456 53.462 53.050 -0.074 0.000 0.710 178 N CB -1.666 36.779 38.487 -0.069 0.000 0.993 178 N HN 0.639 nan 8.380 nan 0.000 0.547 179 F N 1.315 121.142 119.950 -0.206 0.000 2.410 179 F HA 0.352 4.884 4.527 0.008 0.000 0.349 179 F C 0.161 176.035 175.800 0.122 0.000 1.117 179 F CA -1.211 56.724 58.000 -0.108 0.000 1.104 179 F CB 0.832 39.742 39.000 -0.150 0.000 1.122 179 F HN -0.016 nan 8.300 nan 0.000 0.483 180 D N 8.679 128.643 120.400 -0.728 0.000 2.373 180 D HA 0.309 4.949 4.640 0.000 0.000 0.227 180 D C -1.878 174.132 176.300 -0.483 0.000 1.091 180 D CA -2.640 51.132 54.000 -0.379 0.000 0.840 180 D CB 1.728 42.384 40.800 -0.239 0.000 1.060 180 D HN 0.262 nan 8.370 nan 0.000 0.502 181 P HA -0.062 nan 4.420 nan 0.000 0.228 181 P C 1.098 178.438 177.300 0.067 0.000 1.151 181 P CA 0.506 63.647 63.100 0.068 0.000 0.770 181 P CB 0.309 31.994 31.700 -0.026 0.000 0.786 182 R N -0.260 120.276 120.500 0.059 0.000 2.152 182 R HA -0.032 4.308 4.340 0.000 0.000 0.232 182 R C 2.405 178.714 176.300 0.016 0.000 1.117 182 R CA 1.392 57.534 56.100 0.070 0.000 0.981 182 R CB -1.114 29.212 30.300 0.043 0.000 0.870 182 R HN 0.240 nan 8.270 nan 0.000 0.451 183 G N 0.247 109.024 108.800 -0.038 0.000 2.776 183 G HA2 -0.099 3.861 3.960 0.000 0.000 0.209 183 G HA3 -0.099 3.861 3.960 0.000 0.000 0.209 183 G C 1.147 176.085 174.900 0.064 0.000 1.145 183 G CA 0.149 45.246 45.100 -0.004 0.000 0.791 183 G HN 0.179 nan 8.290 nan 0.000 0.530 184 L N -0.164 121.102 121.223 0.072 0.000 2.664 184 L HA 0.376 4.716 4.340 0.000 0.000 0.233 184 L C 0.494 177.397 176.870 0.055 0.000 1.113 184 L CA -0.200 54.693 54.840 0.088 0.000 0.896 184 L CB 0.128 42.214 42.059 0.044 0.000 1.163 184 L HN 0.054 nan 8.230 nan 0.000 0.497 185 L N 1.872 123.121 121.223 0.042 0.000 2.371 185 L HA 0.325 4.665 4.340 0.000 0.000 0.272 185 L C -1.808 175.070 176.870 0.015 0.000 1.124 185 L CA -1.784 53.068 54.840 0.020 0.000 0.816 185 L CB 0.261 42.321 42.059 0.002 0.000 1.129 185 L HN -0.139 nan 8.230 nan 0.000 0.448 186 P HA 0.041 nan 4.420 nan 0.000 0.275 186 P C 0.204 177.496 177.300 -0.014 0.000 1.266 186 P CA -0.419 62.682 63.100 0.002 0.000 0.793 186 P CB 1.045 32.744 31.700 -0.002 0.000 1.074 187 E N -0.075 120.114 120.200 -0.018 0.000 2.047 187 E HA -0.090 4.260 4.350 0.000 0.000 0.191 187 E C 0.583 177.158 176.600 -0.041 0.000 0.987 187 E CA 0.744 57.128 56.400 -0.026 0.000 0.799 187 E CB -0.056 29.629 29.700 -0.024 0.000 0.752 187 E HN 0.395 nan 8.360 nan 0.000 0.449 188 S N -0.593 115.073 115.700 -0.056 0.000 2.578 188 S HA 0.285 4.755 4.470 0.000 0.000 0.283 188 S C 0.445 175.001 174.600 -0.074 0.000 1.195 188 S CA -0.704 57.449 58.200 -0.078 0.000 1.050 188 S CB 1.063 64.191 63.200 -0.120 0.000 1.012 188 S HN 0.302 nan 8.310 nan 0.000 0.511 189 L N 2.445 123.632 121.223 -0.060 0.000 2.818 189 L HA 0.328 4.668 4.340 0.000 0.000 0.243 189 L C -0.268 176.628 176.870 0.043 0.000 1.185 189 L CA -0.277 54.551 54.840 -0.018 0.000 0.988 189 L CB -0.089 41.959 42.059 -0.019 0.000 1.292 189 L HN 0.521 nan 8.230 nan 0.000 0.519 190 D N 1.235 121.580 120.400 -0.092 0.000 2.424 190 D HA 0.261 4.901 4.640 0.000 0.000 0.244 190 D C -0.402 175.815 176.300 -0.138 0.000 1.134 190 D CA 0.676 54.550 54.000 -0.210 0.000 0.881 190 D CB 0.677 41.133 40.800 -0.575 0.000 1.191 190 D HN 0.126 nan 8.370 nan 0.000 0.445 191 Y N -1.271 118.973 120.300 -0.093 0.000 2.689 191 Y HA 0.660 5.210 4.550 0.001 0.000 0.333 191 Y C -1.368 174.527 175.900 -0.009 0.000 1.190 191 Y CA -1.443 56.607 58.100 -0.084 0.000 1.063 191 Y CB 1.167 39.618 38.460 -0.013 0.000 1.294 191 Y HN 0.230 nan 8.280 nan 0.000 0.466 192 W N 0.541 122.088 121.300 0.412 0.000 2.761 192 W HA 0.627 5.286 4.660 -0.001 0.000 0.340 192 W C -0.879 175.872 176.519 0.386 0.000 1.072 192 W CA -0.758 56.761 57.345 0.291 0.000 1.215 192 W CB 2.375 31.976 29.460 0.234 0.000 1.420 192 W HN 0.710 nan 8.180 nan 0.000 0.519 193 T N 2.300 117.190 114.554 0.560 0.000 2.916 193 T HA 0.679 5.029 4.350 0.000 0.000 0.305 193 T C -1.631 173.314 174.700 0.408 0.000 1.119 193 T CA -0.230 62.121 62.100 0.417 0.000 1.008 193 T CB 1.431 70.491 68.868 0.320 0.000 1.129 193 T HN 0.356 nan 8.240 nan 0.000 0.480 194 Y N 1.614 122.038 120.300 0.208 0.000 2.656 194 Y HA 0.784 5.334 4.550 -0.001 0.000 0.334 194 Y C -3.234 172.789 175.900 0.204 0.000 1.179 194 Y CA -2.523 55.679 58.100 0.170 0.000 1.050 194 Y CB 0.886 39.430 38.460 0.140 0.000 1.308 194 Y HN 0.396 nan 8.280 nan 0.000 0.456 195 P HA 0.504 nan 4.420 nan 0.000 0.293 195 P C -0.487 176.899 177.300 0.144 0.000 1.300 195 P CA 0.294 63.431 63.100 0.062 0.000 0.792 195 P CB 1.784 33.551 31.700 0.112 0.000 0.925 196 G N 1.632 110.507 108.800 0.124 0.000 3.003 196 G HA2 0.679 4.639 3.960 0.000 0.000 0.243 196 G HA3 0.679 4.639 3.960 0.000 0.000 0.243 196 G C -0.975 174.099 174.900 0.291 0.000 1.176 196 G CA -0.431 44.859 45.100 0.316 0.000 0.812 196 G HN 0.624 nan 8.290 nan 0.000 0.584 197 S N -1.545 114.401 115.700 0.411 0.000 2.732 197 S HA 0.721 5.191 4.470 0.000 0.000 0.293 197 S C -0.481 174.352 174.600 0.390 0.000 1.159 197 S CA -0.778 57.593 58.200 0.285 0.000 0.847 197 S CB 0.952 64.259 63.200 0.178 0.000 1.169 197 S HN 0.612 nan 8.310 nan 0.000 0.501 198 L N 1.370 122.712 121.223 0.198 0.000 2.467 198 L HA 0.270 4.610 4.340 0.000 0.000 0.270 198 L C 1.764 178.763 176.870 0.215 0.000 1.205 198 L CA 0.108 55.073 54.840 0.209 0.000 0.828 198 L CB 0.555 42.652 42.059 0.063 0.000 1.101 198 L HN 1.094 nan 8.230 nan 0.000 0.479 199 T N -3.589 111.125 114.554 0.267 0.000 3.086 199 T HA 0.086 4.436 4.350 0.000 0.000 0.250 199 T C 0.463 175.265 174.700 0.169 0.000 1.074 199 T CA 0.123 62.362 62.100 0.232 0.000 0.988 199 T CB -0.290 68.721 68.868 0.237 0.000 0.988 199 T HN 0.740 nan 8.240 nan 0.000 0.530 200 T N -0.866 113.631 114.554 -0.096 0.000 2.906 200 T HA 0.645 4.995 4.350 0.000 0.000 0.295 200 T C -3.425 170.672 174.700 -1.005 0.000 1.061 200 T CA -2.389 59.325 62.100 -0.644 0.000 1.000 200 T CB 1.779 70.336 68.868 -0.518 0.000 1.103 200 T HN -0.227 nan 8.240 nan 0.000 0.486 201 P HA 0.122 nan 4.420 nan 0.000 0.265 201 P C -1.643 174.993 177.300 -1.107 0.000 1.187 201 P CA -1.033 60.959 63.100 -1.847 0.000 0.766 201 P CB 0.025 29.959 31.700 -2.942 0.000 0.820 202 P HA 0.040 nan 4.420 nan 0.000 0.249 202 P C 0.196 177.232 177.300 -0.440 0.000 1.241 202 P CA 0.220 62.902 63.100 -0.697 0.000 0.781 202 P CB -0.129 31.435 31.700 -0.226 0.000 1.088 203 L N -2.333 118.656 121.223 -0.390 0.000 3.781 203 L HA -0.210 4.130 4.340 0.000 0.000 0.426 203 L C 0.407 177.245 176.870 -0.053 0.000 1.197 203 L CA 0.138 54.878 54.840 -0.166 0.000 0.907 203 L CB -2.267 39.715 42.059 -0.129 0.000 1.812 203 L HN 0.104 nan 8.230 nan 0.000 0.956 204 L N 0.675 121.861 121.223 -0.061 0.000 2.490 204 L HA 0.028 4.368 4.340 0.000 0.000 0.274 204 L C 1.272 178.145 176.870 0.006 0.000 1.201 204 L CA 0.340 55.163 54.840 -0.030 0.000 0.869 204 L CB 0.229 42.252 42.059 -0.060 0.000 1.123 204 L HN 0.186 nan 8.230 nan 0.000 0.484 205 E N 2.700 122.910 120.200 0.018 0.000 2.110 205 E HA 0.113 4.463 4.350 0.000 0.000 0.300 205 E C -0.272 176.338 176.600 0.015 0.000 1.278 205 E CA -0.232 56.195 56.400 0.044 0.000 1.365 205 E CB 0.083 29.814 29.700 0.052 0.000 1.283 205 E HN 0.615 nan 8.360 nan 0.000 0.490 206 C N 0.990 120.287 119.300 -0.006 0.000 3.098 206 C HA 0.257 4.717 4.460 0.000 0.000 0.265 206 C C 0.376 175.342 174.990 -0.039 0.000 1.572 206 C CA -0.572 58.422 59.018 -0.038 0.000 1.788 206 C CB -0.470 27.212 27.740 -0.097 0.000 2.982 206 C HN 0.234 nan 8.230 nan 0.000 0.532 207 V N 1.069 120.958 119.914 -0.042 0.000 2.555 207 V HA 0.467 4.587 4.120 0.000 0.000 0.302 207 V C 0.083 176.061 176.094 -0.194 0.000 1.038 207 V CA 0.095 62.294 62.300 -0.167 0.000 0.887 207 V CB 1.910 33.528 31.823 -0.342 0.000 0.991 207 V HN 0.324 nan 8.190 nan 0.000 0.434 208 T N 4.063 118.455 114.554 -0.270 0.000 2.738 208 T HA 0.340 4.690 4.350 0.000 0.000 0.298 208 T C -0.648 173.814 174.700 -0.396 0.000 0.962 208 T CA -0.009 61.939 62.100 -0.253 0.000 0.972 208 T CB 0.125 68.859 68.868 -0.223 0.000 0.928 208 T HN 0.562 nan 8.240 nan 0.000 0.474 209 W N 3.481 124.553 121.300 -0.381 0.000 2.376 209 W HA 0.612 5.270 4.660 -0.004 0.000 0.322 209 W C -0.069 176.312 176.519 -0.230 0.000 1.160 209 W CA -0.839 56.289 57.345 -0.360 0.000 1.218 209 W CB 0.731 29.817 29.460 -0.622 0.000 1.205 209 W HN 0.444 nan 8.180 nan 0.000 0.559 210 I N 4.441 125.050 120.570 0.065 0.000 2.493 210 I HA 0.215 4.385 4.170 0.000 0.000 0.279 210 I C -0.896 175.291 176.117 0.117 0.000 1.045 210 I CA -0.908 60.398 61.300 0.009 0.000 1.106 210 I CB 0.871 38.707 38.000 -0.273 0.000 1.216 210 I HN -0.086 nan 8.210 nan 0.000 0.459 211 V N 6.777 126.827 119.914 0.227 0.000 2.347 211 V HA 0.380 4.500 4.120 0.000 0.000 0.280 211 V C 0.381 176.625 176.094 0.250 0.000 1.021 211 V CA -0.590 61.810 62.300 0.166 0.000 0.847 211 V CB 1.540 33.421 31.823 0.097 0.000 0.990 211 V HN 0.503 nan 8.190 nan 0.000 0.444 212 L N 4.065 125.334 121.223 0.077 0.000 2.426 212 L HA 0.283 4.623 4.340 0.000 0.000 0.271 212 L C 1.665 178.584 176.870 0.081 0.000 1.169 212 L CA -0.087 54.782 54.840 0.049 0.000 0.836 212 L CB 0.540 42.595 42.059 -0.006 0.000 1.112 212 L HN 0.694 nan 8.230 nan 0.000 0.465 213 K N 1.989 122.293 120.400 -0.160 0.000 2.057 213 K HA -0.092 4.228 4.320 0.000 0.000 0.206 213 K C 0.724 177.329 176.600 0.008 0.000 1.050 213 K CA 1.005 57.132 56.287 -0.267 0.000 0.935 213 K CB 0.239 32.250 32.500 -0.815 0.000 0.715 213 K HN 0.619 nan 8.250 nan 0.000 0.439 214 E N 1.724 121.893 120.200 -0.051 0.000 2.167 214 E HA 0.178 4.528 4.350 0.000 0.000 0.284 214 E C -2.461 174.168 176.600 0.049 0.000 1.016 214 E CA -2.746 53.654 56.400 -0.000 0.000 0.817 214 E CB 1.155 30.825 29.700 -0.050 0.000 1.080 214 E HN 0.070 nan 8.360 nan 0.000 0.397 215 P HA 0.203 nan 4.420 nan 0.000 0.276 215 P C -0.538 176.804 177.300 0.071 0.000 1.252 215 P CA -0.294 62.845 63.100 0.065 0.000 0.802 215 P CB 0.556 32.268 31.700 0.020 0.000 1.035 216 I N -2.121 118.500 120.570 0.086 0.000 2.525 216 I HA 0.682 4.852 4.170 0.000 0.000 0.301 216 I C -0.108 176.067 176.117 0.096 0.000 0.992 216 I CA -0.869 60.481 61.300 0.084 0.000 1.162 216 I CB 2.061 40.116 38.000 0.091 0.000 1.332 216 I HN 0.249 nan 8.210 nan 0.000 0.458 217 S N 5.060 120.807 115.700 0.079 0.000 2.565 217 S HA 0.819 5.289 4.470 0.000 0.000 0.290 217 S C -0.325 174.305 174.600 0.050 0.000 1.150 217 S CA -0.421 57.821 58.200 0.070 0.000 1.058 217 S CB 1.719 64.956 63.200 0.060 0.000 1.032 217 S HN 1.110 nan 8.310 nan 0.000 0.510 218 V N 0.340 120.270 119.914 0.026 0.000 3.040 218 V HA 0.905 5.025 4.120 0.000 0.000 0.312 218 V C -0.007 176.064 176.094 -0.039 0.000 1.115 218 V CA -0.601 61.688 62.300 -0.019 0.000 0.998 218 V CB 1.341 33.117 31.823 -0.077 0.000 1.042 218 V HN 1.219 nan 8.190 nan 0.000 0.433 219 S N 1.147 116.813 115.700 -0.056 0.000 2.652 219 S HA 0.335 4.805 4.470 0.000 0.000 0.270 219 S C 1.381 175.930 174.600 -0.085 0.000 1.243 219 S CA 0.358 58.527 58.200 -0.052 0.000 0.999 219 S CB 1.252 64.429 63.200 -0.038 0.000 0.973 219 S HN 1.551 nan 8.310 nan 0.000 0.544 220 S N 1.171 116.834 115.700 -0.061 0.000 2.374 220 S HA -0.188 4.282 4.470 0.000 0.000 0.227 220 S C 1.824 176.370 174.600 -0.089 0.000 1.037 220 S CA 1.817 59.977 58.200 -0.066 0.000 1.024 220 S CB -0.829 62.348 63.200 -0.038 0.000 0.861 220 S HN 0.833 nan 8.310 nan 0.000 0.456 221 E N 1.132 121.286 120.200 -0.077 0.000 2.150 221 E HA -0.151 4.199 4.350 0.000 0.000 0.193 221 E C 2.084 178.614 176.600 -0.117 0.000 0.985 221 E CA 0.972 57.325 56.400 -0.077 0.000 0.814 221 E CB -0.870 28.800 29.700 -0.051 0.000 0.752 221 E HN 0.694 nan 8.360 nan 0.000 0.466 222 Q N 0.675 120.386 119.800 -0.148 0.000 2.046 222 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 222 Q C 2.436 178.176 176.000 -0.434 0.000 0.975 222 Q CA 1.581 57.251 55.803 -0.222 0.000 0.836 222 Q CB -0.037 28.581 28.738 -0.199 0.000 0.896 222 Q HN 0.142 nan 8.270 nan 0.000 0.428 223 V N 1.204 120.835 119.914 -0.472 0.000 2.515 223 V HA -0.232 3.888 4.120 0.000 0.000 0.250 223 V C 2.161 178.026 176.094 -0.381 0.000 1.058 223 V CA 1.260 63.169 62.300 -0.652 0.000 1.064 223 V CB -0.507 31.075 31.823 -0.402 0.000 0.675 223 V HN 0.357 nan 8.190 nan 0.000 0.461 224 L N -0.201 120.898 121.223 -0.206 0.000 2.042 224 L HA -0.224 4.116 4.340 0.000 0.000 0.210 224 L C 2.641 179.459 176.870 -0.086 0.000 1.076 224 L CA 1.758 56.535 54.840 -0.105 0.000 0.749 224 L CB -0.588 41.431 42.059 -0.067 0.000 0.893 224 L HN 0.341 nan 8.230 nan 0.000 0.432 225 K N -0.787 119.553 120.400 -0.100 0.000 2.148 225 K HA -0.128 4.192 4.320 0.000 0.000 0.204 225 K C 2.070 178.646 176.600 -0.041 0.000 1.050 225 K CA 1.036 57.285 56.287 -0.064 0.000 0.942 225 K CB -0.202 32.261 32.500 -0.062 0.000 0.724 225 K HN 0.119 nan 8.250 nan 0.000 0.446 226 F N 1.848 121.537 119.950 -0.435 0.000 2.134 226 F HA -0.094 4.441 4.527 0.012 0.000 0.299 226 F C 2.112 177.645 175.800 -0.445 0.000 1.097 226 F CA 1.066 58.617 58.000 -0.749 0.000 1.264 226 F CB -0.708 37.399 39.000 -1.488 0.000 1.001 226 F HN -0.056 nan 8.300 nan 0.000 0.479 227 R N 0.224 120.714 120.500 -0.016 0.000 2.328 227 R HA -0.090 4.250 4.340 0.000 0.000 0.207 227 R C 1.654 178.015 176.300 0.103 0.000 1.056 227 R CA 0.593 56.799 56.100 0.176 0.000 1.016 227 R CB -0.246 30.145 30.300 0.152 0.000 0.872 227 R HN 0.295 nan 8.270 nan 0.000 0.471 228 K N -0.082 120.334 120.400 0.027 0.000 2.426 228 K HA 0.044 4.364 4.320 0.000 0.000 0.193 228 K C 0.164 176.758 176.600 -0.010 0.000 1.028 228 K CA 0.023 56.310 56.287 -0.000 0.000 1.047 228 K CB 0.232 32.715 32.500 -0.029 0.000 0.821 228 K HN -0.045 nan 8.250 nan 0.000 0.513 229 L N 1.464 122.690 121.223 0.004 0.000 2.472 229 L HA 0.071 4.411 4.340 0.000 0.000 0.260 229 L C -0.060 176.788 176.870 -0.037 0.000 1.209 229 L CA 0.445 55.281 54.840 -0.007 0.000 0.817 229 L CB 0.411 42.501 42.059 0.052 0.000 1.106 229 L HN 0.073 nan 8.230 nan 0.000 0.479 230 N N 0.978 119.651 118.700 -0.045 0.000 2.284 230 N HA 0.283 5.023 4.740 0.000 0.000 0.300 230 N C 0.162 175.666 175.510 -0.009 0.000 1.047 230 N CA -0.511 52.512 53.050 -0.045 0.000 0.821 230 N CB 1.423 39.916 38.487 0.009 0.000 1.337 230 N HN 0.411 nan 8.380 nan 0.000 0.482 231 F N 0.346 120.338 119.950 0.071 0.000 2.234 231 F HA -0.049 4.455 4.527 -0.039 0.000 0.296 231 F C 1.700 177.511 175.800 0.019 0.000 1.089 231 F CA 0.048 58.078 58.000 0.051 0.000 1.343 231 F CB 0.066 39.099 39.000 0.056 0.000 1.040 231 F HN 0.513 nan 8.300 nan 0.000 0.498 232 N N 1.345 120.172 118.700 0.212 0.000 2.444 232 N HA 0.112 4.852 4.740 0.000 0.000 0.255 232 N C 0.211 175.761 175.510 0.066 0.000 1.255 232 N CA 0.289 53.406 53.050 0.112 0.000 0.933 232 N CB 0.819 39.361 38.487 0.093 0.000 1.143 232 N HN 0.078 nan 8.380 nan 0.000 0.453 233 G N -0.396 108.429 108.800 0.041 0.000 2.528 233 G HA2 0.129 4.089 3.960 0.000 0.000 0.289 233 G HA3 0.129 4.089 3.960 0.000 0.000 0.289 233 G C -0.457 174.453 174.900 0.016 0.000 1.192 233 G CA -0.603 44.510 45.100 0.021 0.000 0.921 233 G HN 0.772 nan 8.290 nan 0.000 0.512 234 E N -0.665 119.538 120.200 0.006 0.000 2.452 234 E HA 0.326 4.676 4.350 0.000 0.000 0.261 234 E C 1.291 177.894 176.600 0.005 0.000 0.987 234 E CA 1.034 57.436 56.400 0.003 0.000 0.926 234 E CB 0.052 29.750 29.700 -0.004 0.000 0.934 234 E HN 1.083 nan 8.360 nan 0.000 0.452 235 G N 3.324 112.128 108.800 0.006 0.000 2.136 235 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 235 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 235 G C -0.134 174.772 174.900 0.010 0.000 0.989 235 G CA 0.445 45.549 45.100 0.007 0.000 0.682 235 G HN 0.579 nan 8.290 nan 0.000 0.522 236 E N -0.007 120.202 120.200 0.016 0.000 2.264 236 E HA 0.505 4.855 4.350 0.000 0.000 0.260 236 E C -2.568 174.048 176.600 0.026 0.000 0.961 236 E CA -2.269 54.144 56.400 0.021 0.000 0.834 236 E CB 1.241 30.956 29.700 0.026 0.000 1.230 236 E HN 0.085 nan 8.360 nan 0.000 0.412 237 P HA -0.013 nan 4.420 nan 0.000 0.267 237 P C -0.877 176.452 177.300 0.048 0.000 1.205 237 P CA 0.191 63.312 63.100 0.035 0.000 0.765 237 P CB 0.384 32.104 31.700 0.034 0.000 0.828 238 E N 2.476 122.703 120.200 0.046 0.000 2.324 238 E HA 0.028 4.378 4.350 0.000 0.000 0.271 238 E C -0.381 176.263 176.600 0.073 0.000 1.028 238 E CA -0.152 56.279 56.400 0.052 0.000 0.890 238 E CB 0.352 30.074 29.700 0.037 0.000 1.004 238 E HN 0.388 nan 8.360 nan 0.000 0.431 239 E N 6.135 126.393 120.200 0.097 0.000 2.279 239 E HA 0.168 4.518 4.350 0.000 0.000 0.252 239 E C -0.847 175.813 176.600 0.101 0.000 0.894 239 E CA -0.591 55.898 56.400 0.149 0.000 0.785 239 E CB 0.695 30.537 29.700 0.236 0.000 1.237 239 E HN 0.556 nan 8.360 nan 0.000 0.418 240 L N 4.483 125.738 121.223 0.053 0.000 2.540 240 L HA 0.054 4.394 4.340 0.000 0.000 0.276 240 L C 0.871 177.581 176.870 -0.267 0.000 1.212 240 L CA 0.565 55.386 54.840 -0.032 0.000 0.893 240 L CB 0.298 42.380 42.059 0.039 0.000 1.138 240 L HN 0.648 nan 8.230 nan 0.000 0.491 241 M N 6.555 125.870 119.600 -0.474 0.000 2.557 241 M HA 0.353 4.833 4.480 0.000 0.000 0.328 241 M C -0.752 175.380 176.300 -0.280 0.000 1.423 241 M CA -0.353 54.305 55.300 -1.071 0.000 1.418 241 M CB -0.017 32.172 32.600 -0.685 0.000 1.381 241 M HN 0.452 nan 8.290 nan 0.000 0.467 242 V N 1.165 120.919 119.914 -0.267 0.000 3.049 242 V HA 0.553 4.673 4.120 0.000 0.000 0.309 242 V C -0.478 175.622 176.094 0.011 0.000 1.148 242 V CA -0.890 61.412 62.300 0.004 0.000 0.990 242 V CB 1.953 33.878 31.823 0.170 0.000 1.039 242 V HN 0.763 nan 8.190 nan 0.000 0.430 243 D N 2.561 122.964 120.400 0.004 0.000 2.697 243 D HA -0.153 4.487 4.640 0.000 0.000 0.238 243 D C 0.196 176.272 176.300 -0.374 0.000 1.152 243 D CA 1.351 55.349 54.000 -0.003 0.000 0.666 243 D CB -0.792 40.000 40.800 -0.012 0.000 1.037 243 D HN 1.076 nan 8.370 nan 0.000 0.423 244 N N 0.425 118.851 118.700 -0.458 0.000 3.052 244 N HA 0.064 4.804 4.740 0.000 0.000 0.302 244 N C -0.096 175.089 175.510 -0.542 0.000 1.332 244 N CA -0.565 51.845 53.050 -1.067 0.000 1.129 244 N CB -0.391 37.713 38.487 -0.638 0.000 1.436 244 N HN 0.441 nan 8.380 nan 0.000 0.536 245 W N -0.460 120.664 121.300 -0.294 0.000 2.844 245 W HA 0.543 5.203 4.660 -0.000 0.000 0.340 245 W C -0.607 176.028 176.519 0.193 0.000 1.093 245 W CA -1.064 56.312 57.345 0.052 0.000 1.212 245 W CB 0.823 30.317 29.460 0.056 0.000 1.422 245 W HN -0.120 nan 8.180 nan 0.000 0.515 246 R N 3.849 124.614 120.500 0.441 0.000 2.368 246 R HA 0.427 4.767 4.340 0.000 0.000 0.302 246 R C -2.205 174.283 176.300 0.313 0.000 1.002 246 R CA -1.575 54.669 56.100 0.240 0.000 0.929 246 R CB 1.565 31.998 30.300 0.221 0.000 1.073 246 R HN 0.153 nan 8.270 nan 0.000 0.464 247 P HA 0.069 nan 4.420 nan 0.000 0.274 247 P C -0.894 176.456 177.300 0.083 0.000 1.246 247 P CA -0.309 62.948 63.100 0.263 0.000 0.795 247 P CB 0.622 32.427 31.700 0.175 0.000 1.006 248 A N 2.294 125.141 122.820 0.045 0.000 2.561 248 A HA 0.084 4.404 4.320 0.000 0.000 0.234 248 A C 0.458 178.017 177.584 -0.041 0.000 1.055 248 A CA 0.344 52.358 52.037 -0.038 0.000 0.756 248 A CB -0.473 18.500 19.000 -0.045 0.000 0.986 248 A HN 0.452 nan 8.150 nan 0.000 0.505 249 Q N 0.826 120.589 119.800 -0.061 0.000 2.241 249 Q HA 0.492 4.832 4.340 0.000 0.000 0.262 249 Q C -2.548 173.421 176.000 -0.052 0.000 1.014 249 Q CA -2.120 53.658 55.803 -0.042 0.000 0.885 249 Q CB 0.401 29.127 28.738 -0.019 0.000 1.311 249 Q HN 0.482 nan 8.270 nan 0.000 0.461 250 P HA -0.004 nan 4.420 nan 0.000 0.267 250 P C 0.546 177.823 177.300 -0.039 0.000 1.205 250 P CA -0.120 62.957 63.100 -0.038 0.000 0.765 250 P CB 0.492 32.177 31.700 -0.025 0.000 0.828 251 L N 3.979 125.168 121.223 -0.056 0.000 2.093 251 L HA -0.138 4.202 4.340 0.000 0.000 0.208 251 L C 1.139 177.999 176.870 -0.016 0.000 1.085 251 L CA 1.693 56.497 54.840 -0.060 0.000 0.755 251 L CB -0.745 41.257 42.059 -0.095 0.000 0.904 251 L HN 0.437 nan 8.230 nan 0.000 0.435 252 K N -1.218 119.175 120.400 -0.011 0.000 1.791 252 K HA -0.394 3.926 4.320 0.000 0.000 0.140 252 K C 0.877 177.484 176.600 0.011 0.000 1.312 252 K CA 1.737 58.026 56.287 0.003 0.000 0.382 252 K CB -1.456 31.053 32.500 0.015 0.000 0.635 252 K HN 0.378 nan 8.250 nan 0.000 0.838 253 N N 2.450 121.164 118.700 0.024 0.000 2.416 253 N HA -0.013 4.727 4.740 0.000 0.000 0.215 253 N C -0.646 174.889 175.510 0.040 0.000 1.208 253 N CA 0.174 53.241 53.050 0.029 0.000 0.834 253 N CB 0.110 38.616 38.487 0.031 0.000 1.072 253 N HN 0.151 nan 8.380 nan 0.000 0.472 254 R N 0.167 120.692 120.500 0.042 0.000 2.787 254 R HA 0.257 4.597 4.340 0.000 0.000 0.271 254 R C -0.581 175.748 176.300 0.048 0.000 0.993 254 R CA -0.670 55.469 56.100 0.065 0.000 0.993 254 R CB 1.693 32.061 30.300 0.113 0.000 1.155 254 R HN 0.159 nan 8.270 nan 0.000 0.486 255 Q N 2.068 121.911 119.800 0.072 0.000 2.333 255 Q HA 0.423 4.763 4.340 0.000 0.000 0.267 255 Q C -1.252 174.809 176.000 0.102 0.000 1.012 255 Q CA -0.506 55.333 55.803 0.061 0.000 0.824 255 Q CB 1.363 30.135 28.738 0.055 0.000 1.290 255 Q HN 0.550 nan 8.270 nan 0.000 0.449 256 I N 4.250 124.863 120.570 0.072 0.000 2.321 256 I HA 0.343 4.513 4.170 0.000 0.000 0.291 256 I C -0.132 176.061 176.117 0.127 0.000 0.998 256 I CA -0.648 60.720 61.300 0.114 0.000 1.227 256 I CB 1.083 39.085 38.000 0.004 0.000 1.368 256 I HN 0.517 nan 8.210 nan 0.000 0.466 257 K N 5.138 125.640 120.400 0.171 0.000 2.123 257 K HA 0.834 5.154 4.320 0.000 0.000 0.248 257 K C -0.699 175.972 176.600 0.120 0.000 0.969 257 K CA -0.791 55.553 56.287 0.096 0.000 0.882 257 K CB 2.381 34.912 32.500 0.052 0.000 1.080 257 K HN 0.616 nan 8.250 nan 0.000 0.441 258 A N 0.519 123.302 122.820 -0.062 0.000 2.365 258 A HA 0.313 4.633 4.320 0.000 0.000 0.318 258 A C 0.518 177.813 177.584 -0.481 0.000 1.091 258 A CA -0.640 51.224 52.037 -0.289 0.000 0.763 258 A CB 1.112 19.794 19.000 -0.530 0.000 1.248 258 A HN 0.730 nan 8.150 nan 0.000 0.442 259 S N 0.609 115.954 115.700 -0.591 0.000 2.593 259 S HA 0.376 4.846 4.470 0.000 0.000 0.217 259 S C 0.165 174.675 174.600 -0.151 0.000 0.966 259 S CA 0.236 58.099 58.200 -0.562 0.000 0.914 259 S CB -0.904 61.627 63.200 -1.116 0.000 0.776 259 S HN 1.129 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.882 119.950 -0.113 0.000 2.286 260 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 260 F CA 0.000 58.049 58.000 0.082 0.000 1.383 260 F CB 0.000 38.928 39.000 -0.120 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574