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 2on5_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFA GRGLAEPIRQ IFALAGQKYE DVRYTFQEWP KHKDEMPFGQ DATA SEQUENCE IPVLEEDGKQ LAQSFAIARY LSRKFGFAGK TPFEEALVDS VADQYKDYIN DATA SEQUENCE EIRPYLRVVA GVDQGDPEKL FKELLLPARE KFFGFMKKFL EKSKSGYLVG DATA SEQUENCE DSVTYADLCL AEHTSGIAAK FPSIYDGFPE IKAHAEKVRS IPALKKWIET DATA SEQUENCE RPETKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 V N 0.392 120.320 119.914 0.022 0.000 2.814 2 V HA 0.180 4.304 4.120 0.006 0.000 0.307 2 V C -0.333 175.718 176.094 -0.071 0.000 1.089 2 V CA 0.472 62.733 62.300 -0.065 0.000 1.212 2 V CB -0.374 31.375 31.823 -0.124 0.000 0.912 2 V HN 0.972 nan 8.190 nan 0.000 0.497 3 H N 3.188 122.089 119.070 -0.282 0.000 2.589 3 H HA 0.624 5.184 4.556 0.006 0.000 0.351 3 H C -1.475 173.649 175.328 -0.340 0.000 1.074 3 H CA -0.682 55.242 56.048 -0.206 0.000 1.203 3 H CB 1.321 31.024 29.762 -0.099 0.000 1.558 3 H HN 0.662 nan 8.280 nan 0.000 0.522 4 Y N 3.164 123.197 120.300 -0.445 0.000 2.409 4 Y HA 0.339 4.892 4.550 0.005 0.000 0.339 4 Y C -0.039 175.608 175.900 -0.422 0.000 1.033 4 Y CA -0.863 57.090 58.100 -0.245 0.000 1.094 4 Y CB 1.808 40.232 38.460 -0.060 0.000 1.210 4 Y HN 0.499 nan 8.280 nan 0.000 0.456 5 K N 2.995 123.411 120.400 0.027 0.000 2.378 5 K HA 0.645 4.969 4.320 0.006 0.000 0.252 5 K C -2.185 174.501 176.600 0.144 0.000 0.931 5 K CA -0.898 55.422 56.287 0.055 0.000 0.794 5 K CB 1.512 34.073 32.500 0.100 0.000 1.181 5 K HN 0.617 nan 8.250 nan 0.000 0.425 6 L N 3.059 124.376 121.223 0.157 0.000 2.325 6 L HA 0.489 4.833 4.340 0.006 0.000 0.281 6 L C -1.282 175.644 176.870 0.094 0.000 1.004 6 L CA 0.170 55.107 54.840 0.161 0.000 0.823 6 L CB 1.978 44.168 42.059 0.218 0.000 1.236 6 L HN 0.662 nan 8.230 nan 0.000 0.415 7 T N 4.980 119.575 114.554 0.068 0.000 2.779 7 T HA 0.583 4.937 4.350 0.006 0.000 0.280 7 T C -1.389 173.347 174.700 0.059 0.000 0.987 7 T CA -0.159 61.932 62.100 -0.014 0.000 0.966 7 T CB 1.009 69.872 68.868 -0.008 0.000 0.933 7 T HN 0.519 nan 8.240 nan 0.000 0.442 8 Y N 1.803 121.980 120.300 -0.206 0.000 2.905 8 Y HA 0.607 5.161 4.550 0.007 0.000 0.322 8 Y C -1.450 174.319 175.900 -0.218 0.000 1.455 8 Y CA -2.172 55.799 58.100 -0.215 0.000 1.083 8 Y CB 0.723 39.162 38.460 -0.035 0.000 1.473 8 Y HN 0.543 nan 8.280 nan 0.000 0.449 9 F N 1.578 121.072 119.950 -0.759 0.000 2.426 9 F HA 0.487 5.018 4.527 0.006 0.000 0.309 9 F C 0.847 176.572 175.800 -0.124 0.000 1.246 9 F CA 0.119 57.917 58.000 -0.337 0.000 1.229 9 F CB 0.245 39.090 39.000 -0.259 0.000 1.255 9 F HN 0.498 nan 8.300 nan 0.000 0.558 10 A N 1.326 124.247 122.820 0.169 0.000 2.981 10 A HA 0.555 4.879 4.320 0.006 0.000 0.280 10 A C 0.395 177.854 177.584 -0.209 0.000 1.743 10 A CA 0.706 52.746 52.037 0.006 0.000 1.430 10 A CB -1.453 17.542 19.000 -0.007 0.000 1.085 10 A HN 0.987 nan 8.150 nan 0.000 0.597 11 G N 0.255 108.942 108.800 -0.189 0.000 2.356 11 G HA2 0.371 4.334 3.960 0.006 0.000 0.294 11 G HA3 0.371 4.334 3.960 0.006 0.000 0.294 11 G C 0.102 174.975 174.900 -0.045 0.000 1.423 11 G CA -0.727 44.050 45.100 -0.539 0.000 0.806 11 G HN 0.386 nan 8.290 nan 0.000 0.527 12 R N -0.287 120.185 120.500 -0.047 0.000 2.043 12 R HA 0.373 4.717 4.340 0.006 0.000 0.221 12 R C 2.225 178.700 176.300 0.292 0.000 1.196 12 R CA 1.393 57.587 56.100 0.158 0.000 0.949 12 R CB -0.879 29.501 30.300 0.134 0.000 0.838 12 R HN 1.392 nan 8.270 nan 0.000 0.446 13 G N 1.215 110.269 108.800 0.423 0.000 2.661 13 G HA2 -0.370 3.594 3.960 0.006 0.000 0.327 13 G HA3 -0.370 3.594 3.960 0.006 0.000 0.327 13 G C 0.771 175.795 174.900 0.207 0.000 1.320 13 G CA 0.714 46.132 45.100 0.531 0.000 0.997 13 G HN 0.299 nan 8.290 nan 0.000 0.543 14 L N 0.884 122.145 121.223 0.064 0.000 2.362 14 L HA 0.125 4.469 4.340 0.006 0.000 0.219 14 L C 3.239 179.864 176.870 -0.408 0.000 1.134 14 L CA 1.435 56.181 54.840 -0.157 0.000 0.807 14 L CB -0.557 41.458 42.059 -0.073 0.000 0.927 14 L HN 0.670 nan 8.230 nan 0.000 0.447 15 A N -0.549 121.841 122.820 -0.716 0.000 2.132 15 A HA -0.108 4.216 4.320 0.006 0.000 0.213 15 A C 2.124 179.592 177.584 -0.193 0.000 1.154 15 A CA 0.723 52.455 52.037 -0.510 0.000 0.753 15 A CB -0.082 18.563 19.000 -0.593 0.000 0.826 15 A HN 0.286 nan 8.150 nan 0.000 0.469 16 E N 0.862 121.013 120.200 -0.081 0.000 2.077 16 E HA -0.089 4.265 4.350 0.006 0.000 0.193 16 E C -0.833 175.761 176.600 -0.010 0.000 0.989 16 E CA 1.785 58.215 56.400 0.050 0.000 0.800 16 E CB -1.001 28.785 29.700 0.143 0.000 0.746 16 E HN 0.400 nan 8.360 nan 0.000 0.452 17 P HA -0.121 nan 4.420 nan 0.000 0.218 17 P C 1.079 178.259 177.300 -0.199 0.000 1.148 17 P CA 1.272 64.304 63.100 -0.113 0.000 0.822 17 P CB -0.018 31.603 31.700 -0.133 0.000 0.784 18 I N -0.935 119.494 120.570 -0.235 0.000 2.202 18 I HA -0.214 3.960 4.170 0.006 0.000 0.242 18 I C 2.518 178.414 176.117 -0.368 0.000 1.091 18 I CA 1.354 62.457 61.300 -0.328 0.000 1.368 18 I CB -0.447 37.389 38.000 -0.273 0.000 1.058 18 I HN -0.159 nan 8.210 nan 0.000 0.410 19 R N 0.539 120.884 120.500 -0.258 0.000 2.105 19 R HA -0.216 4.128 4.340 0.006 0.000 0.239 19 R C 2.239 178.222 176.300 -0.528 0.000 1.135 19 R CA 1.409 57.287 56.100 -0.370 0.000 0.967 19 R CB -0.439 29.742 30.300 -0.199 0.000 0.861 19 R HN 0.544 nan 8.270 nan 0.000 0.442 20 Q N 0.317 119.896 119.800 -0.370 0.000 2.167 20 Q HA -0.076 4.268 4.340 0.006 0.000 0.202 20 Q C 2.182 177.953 176.000 -0.380 0.000 0.970 20 Q CA 1.017 56.620 55.803 -0.333 0.000 0.855 20 Q CB -0.063 28.595 28.738 -0.133 0.000 0.911 20 Q HN 0.374 nan 8.270 nan 0.000 0.438 21 I N -0.032 120.290 120.570 -0.413 0.000 2.163 21 I HA -0.281 3.893 4.170 0.006 0.000 0.243 21 I C 1.749 177.605 176.117 -0.435 0.000 1.085 21 I CA 1.227 62.254 61.300 -0.456 0.000 1.347 21 I CB -0.214 37.537 38.000 -0.415 0.000 1.044 21 I HN 0.117 nan 8.210 nan 0.000 0.408 22 F N 0.877 120.552 119.950 -0.458 0.000 2.134 22 F HA -0.216 4.314 4.527 0.004 0.000 0.299 22 F C 2.577 178.137 175.800 -0.399 0.000 1.097 22 F CA 1.321 59.019 58.000 -0.503 0.000 1.264 22 F CB -1.061 37.481 39.000 -0.763 0.000 1.001 22 F HN 0.012 nan 8.300 nan 0.000 0.479 23 A N 0.203 122.884 122.820 -0.231 0.000 1.877 23 A HA -0.148 4.176 4.320 0.006 0.000 0.216 23 A C 2.294 179.783 177.584 -0.158 0.000 1.186 23 A CA 1.545 53.466 52.037 -0.193 0.000 0.620 23 A CB -1.134 17.719 19.000 -0.245 0.000 0.822 23 A HN 0.374 nan 8.150 nan 0.000 0.443 24 L N -0.883 120.188 121.223 -0.253 0.000 2.083 24 L HA -0.192 4.152 4.340 0.006 0.000 0.209 24 L C 2.970 179.799 176.870 -0.068 0.000 1.083 24 L CA 1.104 55.792 54.840 -0.252 0.000 0.752 24 L CB -0.503 41.124 42.059 -0.721 0.000 0.899 24 L HN 0.447 nan 8.230 nan 0.000 0.433 25 A N -0.372 122.370 122.820 -0.129 0.000 2.119 25 A HA 0.133 4.457 4.320 0.006 0.000 0.217 25 A C 1.788 179.232 177.584 -0.233 0.000 1.153 25 A CA 0.898 52.793 52.037 -0.237 0.000 0.692 25 A CB -0.603 17.814 19.000 -0.972 0.000 0.799 25 A HN 0.545 nan 8.150 nan 0.000 0.458 26 G N -1.118 107.592 108.800 -0.150 0.000 2.176 26 G HA2 -0.248 3.716 3.960 0.006 0.000 0.252 26 G HA3 -0.248 3.716 3.960 0.006 0.000 0.252 26 G C 0.024 174.867 174.900 -0.095 0.000 1.024 26 G CA 0.584 45.632 45.100 -0.088 0.000 0.755 26 G HN 0.882 nan 8.290 nan 0.000 0.507 27 Q N 0.462 120.183 119.800 -0.132 0.000 2.340 27 Q HA 0.592 4.936 4.340 0.006 0.000 0.259 27 Q C 0.457 176.477 176.000 0.034 0.000 0.964 27 Q CA -0.571 55.198 55.803 -0.057 0.000 0.900 27 Q CB 0.557 29.200 28.738 -0.159 0.000 1.228 27 Q HN 0.382 nan 8.270 nan 0.000 0.449 28 K N 3.252 123.670 120.400 0.031 0.000 2.382 28 K HA 0.220 4.544 4.320 0.006 0.000 0.275 28 K C -0.762 175.807 176.600 -0.051 0.000 1.009 28 K CA 0.112 56.391 56.287 -0.013 0.000 0.970 28 K CB 0.353 32.843 32.500 -0.016 0.000 0.934 28 K HN 0.718 nan 8.250 nan 0.000 0.479 29 Y N -2.008 118.046 120.300 -0.410 0.000 2.609 29 Y HA 0.286 4.839 4.550 0.005 0.000 0.336 29 Y C -1.065 174.622 175.900 -0.356 0.000 1.129 29 Y CA -1.332 56.435 58.100 -0.555 0.000 1.040 29 Y CB 1.156 38.877 38.460 -1.232 0.000 1.310 29 Y HN 0.505 nan 8.280 nan 0.000 0.460 30 E N 1.965 121.964 120.200 -0.335 0.000 2.105 30 E HA 0.093 4.447 4.350 0.006 0.000 0.285 30 E C -1.378 175.096 176.600 -0.210 0.000 1.055 30 E CA -0.420 55.835 56.400 -0.241 0.000 0.843 30 E CB 0.512 30.191 29.700 -0.037 0.000 1.067 30 E HN 0.653 nan 8.360 nan 0.000 0.398 31 D N 4.377 124.580 120.400 -0.328 0.000 2.456 31 D HA 0.156 4.800 4.640 0.006 0.000 0.219 31 D C -1.177 175.078 176.300 -0.075 0.000 1.126 31 D CA -0.415 53.499 54.000 -0.144 0.000 0.890 31 D CB 0.726 41.391 40.800 -0.225 0.000 1.025 31 D HN 0.079 nan 8.370 nan 0.000 0.511 32 V N 5.327 125.199 119.914 -0.070 0.000 2.407 32 V HA 0.467 4.591 4.120 0.006 0.000 0.278 32 V C 0.420 176.357 176.094 -0.262 0.000 1.037 32 V CA -0.550 61.642 62.300 -0.181 0.000 0.900 32 V CB 1.209 32.892 31.823 -0.235 0.000 0.983 32 V HN 0.385 nan 8.190 nan 0.000 0.459 33 R N 4.266 124.605 120.500 -0.267 0.000 2.513 33 R HA 0.552 4.895 4.340 0.006 0.000 0.301 33 R C -1.562 174.633 176.300 -0.176 0.000 0.968 33 R CA -0.598 55.388 56.100 -0.191 0.000 0.872 33 R CB 2.069 32.357 30.300 -0.019 0.000 1.177 33 R HN 0.656 nan 8.270 nan 0.000 0.444 34 Y N 1.011 121.358 120.300 0.078 0.000 2.360 34 Y HA 0.209 4.764 4.550 0.007 0.000 0.337 34 Y C 1.277 177.341 175.900 0.274 0.000 1.039 34 Y CA -0.952 57.249 58.100 0.169 0.000 1.109 34 Y CB 1.999 40.588 38.460 0.216 0.000 1.201 34 Y HN 0.575 nan 8.280 nan 0.000 0.458 35 T N -1.213 113.590 114.554 0.414 0.000 2.748 35 T HA 0.035 4.389 4.350 0.006 0.000 0.304 35 T C 0.958 175.988 174.700 0.551 0.000 1.041 35 T CA -0.454 61.834 62.100 0.312 0.000 1.033 35 T CB 0.448 69.415 68.868 0.165 0.000 0.995 35 T HN 0.436 nan 8.240 nan 0.000 0.536 36 F N 1.008 121.129 119.950 0.285 0.000 2.115 36 F HA -0.106 4.425 4.527 0.006 0.000 0.300 36 F C 2.686 178.674 175.800 0.314 0.000 1.092 36 F CA 1.278 59.433 58.000 0.257 0.000 1.245 36 F CB -1.656 37.378 39.000 0.055 0.000 0.995 36 F HN 0.576 nan 8.300 nan 0.000 0.481 37 Q N 0.065 120.105 119.800 0.401 0.000 2.061 37 Q HA -0.186 4.158 4.340 0.006 0.000 0.204 37 Q C 2.028 178.163 176.000 0.226 0.000 0.984 37 Q CA 1.915 57.871 55.803 0.255 0.000 0.846 37 Q CB -0.446 28.395 28.738 0.172 0.000 0.902 37 Q HN 0.481 nan 8.270 nan 0.000 0.421 38 E N -0.590 119.772 120.200 0.270 0.000 2.371 38 E HA -0.112 4.242 4.350 0.006 0.000 0.194 38 E C 1.452 178.129 176.600 0.128 0.000 1.012 38 E CA 0.082 56.590 56.400 0.179 0.000 0.860 38 E CB -0.187 29.657 29.700 0.240 0.000 0.811 38 E HN 0.511 nan 8.360 nan 0.000 0.502 39 W N 2.565 123.922 121.300 0.095 0.000 2.355 39 W HA -0.079 4.585 4.660 0.007 0.000 0.309 39 W C -1.263 175.254 176.519 -0.003 0.000 1.206 39 W CA 0.823 58.194 57.345 0.044 0.000 1.284 39 W CB -1.065 28.569 29.460 0.291 0.000 1.145 39 W HN 0.004 nan 8.180 nan 0.000 0.502 40 P HA -0.264 nan 4.420 nan 0.000 0.217 40 P C 1.281 178.267 177.300 -0.523 0.000 1.151 40 P CA 3.225 66.007 63.100 -0.531 0.000 0.849 40 P CB -0.488 31.084 31.700 -0.213 0.000 0.787 41 K N -1.906 118.223 120.400 -0.452 0.000 2.442 41 K HA -0.135 4.189 4.320 0.006 0.000 0.198 41 K C 1.213 177.415 176.600 -0.663 0.000 1.044 41 K CA 1.224 57.198 56.287 -0.521 0.000 0.948 41 K CB -0.667 31.521 32.500 -0.520 0.000 0.762 41 K HN 0.354 nan 8.250 nan 0.000 0.472 42 H N 0.384 119.171 119.070 -0.472 0.000 2.652 42 H HA 0.160 4.720 4.556 0.007 0.000 0.274 42 H C 1.430 176.473 175.328 -0.475 0.000 1.021 42 H CA -0.033 55.797 56.048 -0.364 0.000 1.187 42 H CB 0.599 30.212 29.762 -0.248 0.000 1.505 42 H HN 0.228 nan 8.280 nan 0.000 0.530 43 K N 1.310 121.230 120.400 -0.801 0.000 2.032 43 K HA -0.159 4.165 4.320 0.006 0.000 0.209 43 K C 0.862 177.327 176.600 -0.225 0.000 1.048 43 K CA 1.849 57.643 56.287 -0.822 0.000 0.927 43 K CB 0.198 32.224 32.500 -0.790 0.000 0.712 43 K HN 0.039 nan 8.250 nan 0.000 0.441 44 D N 0.741 121.032 120.400 -0.182 0.000 2.310 44 D HA -0.092 4.551 4.640 0.006 0.000 0.212 44 D C 1.250 177.534 176.300 -0.028 0.000 0.965 44 D CA 0.793 54.745 54.000 -0.079 0.000 0.879 44 D CB 0.045 40.793 40.800 -0.087 0.000 0.921 44 D HN 0.407 nan 8.370 nan 0.000 0.510 45 E N -0.496 119.702 120.200 -0.004 0.000 2.338 45 E HA -0.066 4.288 4.350 0.006 0.000 0.197 45 E C 0.370 177.006 176.600 0.060 0.000 1.007 45 E CA 0.456 56.884 56.400 0.047 0.000 0.849 45 E CB 0.137 29.902 29.700 0.109 0.000 0.774 45 E HN 0.212 nan 8.360 nan 0.000 0.506 46 M N 0.172 119.823 119.600 0.086 0.000 2.318 46 M HA 0.190 4.674 4.480 0.006 0.000 0.347 46 M C -1.871 174.425 176.300 -0.008 0.000 1.175 46 M CA -2.958 52.404 55.300 0.104 0.000 1.075 46 M CB 0.257 33.017 32.600 0.266 0.000 1.614 46 M HN -0.283 nan 8.290 nan 0.000 0.456 47 P HA -0.108 nan 4.420 nan 0.000 0.216 47 P C 0.411 177.396 177.300 -0.526 0.000 1.153 47 P CA 1.763 64.591 63.100 -0.452 0.000 0.858 47 P CB 0.099 31.345 31.700 -0.756 0.000 0.789 48 F N -2.953 117.056 119.950 0.099 0.000 2.735 48 F HA 0.443 4.974 4.527 0.006 0.000 0.304 48 F C 1.414 177.295 175.800 0.136 0.000 1.119 48 F CA -0.169 57.890 58.000 0.099 0.000 1.280 48 F CB -0.192 38.862 39.000 0.091 0.000 0.994 48 F HN -0.103 nan 8.300 nan 0.000 0.520 49 G N 1.118 110.070 108.800 0.253 0.000 2.258 49 G HA2 -0.268 3.696 3.960 0.006 0.000 0.274 49 G HA3 -0.268 3.696 3.960 0.006 0.000 0.274 49 G C -0.068 175.120 174.900 0.479 0.000 1.021 49 G CA 0.204 45.472 45.100 0.280 0.000 0.798 49 G HN 0.451 nan 8.290 nan 0.000 0.507 50 Q N -1.200 118.881 119.800 0.468 0.000 2.544 50 Q HA 0.762 5.106 4.340 0.006 0.000 0.291 50 Q C 0.193 176.324 176.000 0.219 0.000 1.068 50 Q CA -0.971 55.062 55.803 0.384 0.000 0.785 50 Q CB 2.268 31.180 28.738 0.290 0.000 1.481 50 Q HN 0.583 nan 8.270 nan 0.000 0.430 51 I N -1.762 118.776 120.570 -0.053 0.000 2.892 51 I HA 0.682 4.856 4.170 0.006 0.000 0.306 51 I C -2.591 173.646 176.117 0.200 0.000 1.078 51 I CA -2.635 58.652 61.300 -0.022 0.000 1.032 51 I CB 1.855 39.635 38.000 -0.367 0.000 1.229 51 I HN 0.376 nan 8.210 nan 0.000 0.435 52 P HA 0.373 nan 4.420 nan 0.000 0.276 52 P C -0.920 176.444 177.300 0.107 0.000 1.244 52 P CA -0.349 62.834 63.100 0.138 0.000 0.801 52 P CB 1.976 33.640 31.700 -0.060 0.000 1.006 53 V N 1.965 121.941 119.914 0.104 0.000 2.733 53 V HA 0.281 4.405 4.120 0.006 0.000 0.306 53 V C -0.173 175.979 176.094 0.098 0.000 1.084 53 V CA -0.765 61.595 62.300 0.100 0.000 0.905 53 V CB 1.989 33.881 31.823 0.115 0.000 1.010 53 V HN 0.457 nan 8.190 nan 0.000 0.424 54 L N 3.815 125.094 121.223 0.093 0.000 2.325 54 L HA 0.660 5.004 4.340 0.006 0.000 0.279 54 L C -0.121 176.823 176.870 0.122 0.000 1.054 54 L CA 0.442 55.362 54.840 0.134 0.000 0.804 54 L CB 1.501 43.650 42.059 0.150 0.000 1.200 54 L HN 0.713 nan 8.230 nan 0.000 0.436 55 E N 3.322 123.615 120.200 0.155 0.000 2.187 55 E HA 0.318 4.672 4.350 0.006 0.000 0.268 55 E C -1.369 175.328 176.600 0.162 0.000 0.896 55 E CA -0.538 55.938 56.400 0.127 0.000 0.766 55 E CB 1.894 31.661 29.700 0.111 0.000 1.142 55 E HN 0.545 nan 8.360 nan 0.000 0.408 56 E N 3.257 123.521 120.200 0.107 0.000 2.155 56 E HA 0.098 4.452 4.350 0.006 0.000 0.264 56 E C -1.041 175.545 176.600 -0.023 0.000 0.886 56 E CA -0.517 55.894 56.400 0.018 0.000 0.752 56 E CB 0.562 30.346 29.700 0.140 0.000 1.133 56 E HN 0.387 nan 8.360 nan 0.000 0.414 57 D N 3.847 124.216 120.400 -0.052 0.000 2.701 57 D HA -0.216 4.428 4.640 0.006 0.000 0.235 57 D C 0.782 177.092 176.300 0.015 0.000 1.155 57 D CA 1.756 55.751 54.000 -0.008 0.000 0.649 57 D CB -1.272 39.512 40.800 -0.028 0.000 1.050 57 D HN 0.971 nan 8.370 nan 0.000 0.425 58 G N -0.921 107.905 108.800 0.044 0.000 2.184 58 G HA2 -0.391 3.573 3.960 0.006 0.000 0.264 58 G HA3 -0.391 3.573 3.960 0.006 0.000 0.264 58 G C 0.262 175.176 174.900 0.023 0.000 0.975 58 G CA 0.654 45.776 45.100 0.038 0.000 0.642 58 G HN 0.509 nan 8.290 nan 0.000 0.536 59 K N 1.110 121.518 120.400 0.014 0.000 2.258 59 K HA 0.441 4.765 4.320 0.006 0.000 0.284 59 K C 0.450 177.048 176.600 -0.004 0.000 1.051 59 K CA -0.297 55.987 56.287 -0.006 0.000 0.923 59 K CB 1.005 33.490 32.500 -0.024 0.000 1.046 59 K HN 0.403 nan 8.250 nan 0.000 0.474 60 Q N 2.029 121.820 119.800 -0.014 0.000 2.293 60 Q HA 0.326 4.670 4.340 0.006 0.000 0.251 60 Q C -0.896 175.077 176.000 -0.046 0.000 0.930 60 Q CA -0.584 55.212 55.803 -0.013 0.000 0.893 60 Q CB 0.982 29.709 28.738 -0.017 0.000 1.215 60 Q HN 0.302 nan 8.270 nan 0.000 0.425 61 L N 1.688 122.894 121.223 -0.029 0.000 2.441 61 L HA 0.676 5.020 4.340 0.006 0.000 0.270 61 L C -1.377 175.504 176.870 0.018 0.000 0.973 61 L CA -0.207 54.607 54.840 -0.043 0.000 0.842 61 L CB 1.481 43.474 42.059 -0.111 0.000 1.239 61 L HN 0.712 nan 8.230 nan 0.000 0.406 62 A N 3.244 126.097 122.820 0.054 0.000 2.247 62 A HA 0.864 5.187 4.320 0.006 0.000 0.313 62 A C -0.779 176.925 177.584 0.200 0.000 1.109 62 A CA -0.245 51.882 52.037 0.149 0.000 0.890 62 A CB 0.622 19.753 19.000 0.219 0.000 1.239 62 A HN 0.759 nan 8.150 nan 0.000 0.506 63 Q N -0.802 119.132 119.800 0.224 0.000 2.476 63 Q HA -0.129 4.214 4.340 0.006 0.000 0.256 63 Q C 1.005 177.085 176.000 0.134 0.000 1.269 63 Q CA 0.736 56.657 55.803 0.196 0.000 0.627 63 Q CB -1.643 27.213 28.738 0.196 0.000 0.751 63 Q HN 1.443 nan 8.270 nan 0.000 0.317 64 S N 1.305 117.071 115.700 0.109 0.000 2.374 64 S HA -0.179 4.295 4.470 0.006 0.000 0.227 64 S C 1.431 175.965 174.600 -0.110 0.000 1.037 64 S CA 1.938 60.113 58.200 -0.042 0.000 1.024 64 S CB -0.257 62.865 63.200 -0.129 0.000 0.861 64 S HN 0.479 nan 8.310 nan 0.000 0.456 65 F N 2.380 122.329 119.950 -0.001 0.000 2.206 65 F HA 0.311 4.842 4.527 0.007 0.000 0.298 65 F C 2.857 178.597 175.800 -0.100 0.000 1.090 65 F CA 0.380 58.362 58.000 -0.029 0.000 1.323 65 F CB -0.928 38.104 39.000 0.054 0.000 1.028 65 F HN 0.310 nan 8.300 nan 0.000 0.492 66 A N 0.644 123.542 122.820 0.130 0.000 1.877 66 A HA -0.144 4.180 4.320 0.006 0.000 0.216 66 A C 2.233 179.815 177.584 -0.004 0.000 1.186 66 A CA 1.641 53.710 52.037 0.053 0.000 0.620 66 A CB -1.088 17.957 19.000 0.075 0.000 0.822 66 A HN 0.361 nan 8.150 nan 0.000 0.443 67 I N -0.153 120.406 120.570 -0.018 0.000 2.127 67 I HA -0.318 3.856 4.170 0.006 0.000 0.241 67 I C 3.014 179.044 176.117 -0.146 0.000 1.075 67 I CA 1.236 62.508 61.300 -0.046 0.000 1.334 67 I CB -0.487 37.480 38.000 -0.055 0.000 1.040 67 I HN 0.358 nan 8.210 nan 0.000 0.405 68 A N 0.687 123.351 122.820 -0.260 0.000 1.883 68 A HA -0.270 4.054 4.320 0.006 0.000 0.217 68 A C 2.467 179.708 177.584 -0.571 0.000 1.186 68 A CA 2.016 53.796 52.037 -0.428 0.000 0.624 68 A CB -0.727 17.977 19.000 -0.493 0.000 0.822 68 A HN 0.368 nan 8.150 nan 0.000 0.444 69 R N -2.097 118.040 120.500 -0.605 0.000 2.073 69 R HA -0.190 4.153 4.340 0.006 0.000 0.234 69 R C 2.117 178.277 176.300 -0.234 0.000 1.134 69 R CA 1.909 57.705 56.100 -0.508 0.000 0.952 69 R CB -0.526 29.604 30.300 -0.284 0.000 0.850 69 R HN 0.622 nan 8.270 nan 0.000 0.433 70 Y N 1.266 121.415 120.300 -0.252 0.000 2.097 70 Y HA -0.222 4.333 4.550 0.008 0.000 0.282 70 Y C 1.849 177.574 175.900 -0.290 0.000 1.152 70 Y CA 1.867 59.843 58.100 -0.208 0.000 1.136 70 Y CB -0.377 37.994 38.460 -0.148 0.000 0.975 70 Y HN 0.037 nan 8.280 nan 0.000 0.498 71 L N -0.990 119.977 121.223 -0.426 0.000 2.093 71 L HA -0.208 4.136 4.340 0.006 0.000 0.208 71 L C 2.521 179.117 176.870 -0.457 0.000 1.085 71 L CA 1.405 55.873 54.840 -0.621 0.000 0.755 71 L CB -0.766 40.968 42.059 -0.542 0.000 0.904 71 L HN 0.128 nan 8.230 nan 0.000 0.435 72 S N -0.241 115.303 115.700 -0.259 0.000 2.368 72 S HA -0.166 4.308 4.470 0.006 0.000 0.225 72 S C 2.060 176.576 174.600 -0.140 0.000 1.030 72 S CA 1.206 59.381 58.200 -0.041 0.000 0.999 72 S CB -0.233 62.997 63.200 0.050 0.000 0.844 72 S HN 0.356 nan 8.310 nan 0.000 0.459 73 R N 1.063 121.424 120.500 -0.231 0.000 2.096 73 R HA -0.043 4.301 4.340 0.006 0.000 0.235 73 R C 2.429 178.526 176.300 -0.338 0.000 1.127 73 R CA 1.237 57.197 56.100 -0.233 0.000 0.968 73 R CB -0.180 30.001 30.300 -0.198 0.000 0.861 73 R HN 0.325 nan 8.270 nan 0.000 0.440 74 K N 0.038 120.098 120.400 -0.567 0.000 2.103 74 K HA -0.074 4.250 4.320 0.006 0.000 0.204 74 K C 1.145 177.409 176.600 -0.561 0.000 1.052 74 K CA 1.218 57.080 56.287 -0.708 0.000 0.945 74 K CB 0.159 31.934 32.500 -1.207 0.000 0.722 74 K HN 0.146 nan 8.250 nan 0.000 0.443 75 F N -0.852 118.938 119.950 -0.267 0.000 2.695 75 F HA 0.246 4.778 4.527 0.008 0.000 0.303 75 F C 1.040 176.414 175.800 -0.709 0.000 1.091 75 F CA -0.006 57.805 58.000 -0.315 0.000 1.300 75 F CB 1.414 40.355 39.000 -0.098 0.000 1.071 75 F HN 0.243 nan 8.300 nan 0.000 0.578 76 G N 0.405 108.906 108.800 -0.500 0.000 2.131 76 G HA2 -0.281 3.683 3.960 0.006 0.000 0.201 76 G HA3 -0.281 3.683 3.960 0.006 0.000 0.201 76 G C -0.026 174.407 174.900 -0.779 0.000 1.000 76 G CA -0.342 44.382 45.100 -0.627 0.000 0.680 76 G HN 0.308 nan 8.290 nan 0.000 0.514 77 F N -0.119 119.826 119.950 -0.008 0.000 2.764 77 F HA 0.636 5.165 4.527 0.003 0.000 0.310 77 F C 1.638 177.478 175.800 0.066 0.000 1.124 77 F CA 0.036 58.035 58.000 -0.002 0.000 1.252 77 F CB 0.478 39.475 39.000 -0.004 0.000 1.010 77 F HN 0.273 nan 8.300 nan 0.000 0.518 78 A N -0.055 122.845 122.820 0.134 0.000 2.252 78 A HA 0.648 4.971 4.320 0.006 0.000 0.213 78 A C 1.197 178.843 177.584 0.104 0.000 1.188 78 A CA 0.485 52.633 52.037 0.185 0.000 0.863 78 A CB -0.272 18.783 19.000 0.092 0.000 0.893 78 A HN 0.528 nan 8.150 nan 0.000 0.495 79 G N -0.927 107.898 108.800 0.042 0.000 2.484 79 G HA2 -0.009 3.955 3.960 0.006 0.000 0.685 79 G HA3 -0.009 3.955 3.960 0.006 0.000 0.685 79 G C -0.019 174.882 174.900 0.001 0.000 1.294 79 G CA -0.145 44.967 45.100 0.019 0.000 0.879 79 G HN 0.069 nan 8.290 nan 0.000 0.646 80 K N -0.754 119.651 120.400 0.008 0.000 2.314 80 K HA 0.191 4.514 4.320 0.006 0.000 0.198 80 K C 1.331 177.940 176.600 0.015 0.000 1.045 80 K CA 1.419 57.707 56.287 0.001 0.000 0.988 80 K CB 0.305 32.808 32.500 0.006 0.000 0.783 80 K HN 0.926 nan 8.250 nan 0.000 0.484 81 T N -3.224 111.353 114.554 0.038 0.000 2.896 81 T HA 0.273 4.627 4.350 0.006 0.000 0.297 81 T C -2.581 172.161 174.700 0.070 0.000 1.108 81 T CA -2.062 60.072 62.100 0.057 0.000 1.004 81 T CB 2.078 70.996 68.868 0.084 0.000 1.159 81 T HN -0.333 nan 8.240 nan 0.000 0.499 82 P HA -0.019 nan 4.420 nan 0.000 0.216 82 P C 1.094 178.457 177.300 0.106 0.000 1.153 82 P CA 0.754 63.901 63.100 0.079 0.000 0.858 82 P CB -0.079 31.671 31.700 0.083 0.000 0.789 83 F N 0.405 120.368 119.950 0.022 0.000 2.186 83 F HA -0.111 4.420 4.527 0.006 0.000 0.299 83 F C 2.313 178.136 175.800 0.038 0.000 1.090 83 F CA 1.416 59.433 58.000 0.028 0.000 1.307 83 F CB -0.367 38.647 39.000 0.023 0.000 1.019 83 F HN -0.091 nan 8.300 nan 0.000 0.489 84 E N 0.039 120.315 120.200 0.128 0.000 2.110 84 E HA -0.227 4.126 4.350 0.006 0.000 0.193 84 E C 2.053 178.641 176.600 -0.020 0.000 0.988 84 E CA 1.375 57.807 56.400 0.053 0.000 0.804 84 E CB -0.118 29.633 29.700 0.084 0.000 0.745 84 E HN 0.528 nan 8.360 nan 0.000 0.458 85 E N -0.086 120.110 120.200 -0.006 0.000 2.118 85 E HA -0.218 4.136 4.350 0.006 0.000 0.195 85 E C 1.960 178.538 176.600 -0.037 0.000 0.992 85 E CA 0.951 57.353 56.400 0.004 0.000 0.804 85 E CB -0.098 29.616 29.700 0.024 0.000 0.741 85 E HN 0.314 nan 8.360 nan 0.000 0.458 86 A N 0.911 123.654 122.820 -0.127 0.000 1.929 86 A HA -0.107 4.217 4.320 0.006 0.000 0.216 86 A C 2.153 179.608 177.584 -0.216 0.000 1.176 86 A CA 0.772 52.695 52.037 -0.189 0.000 0.628 86 A CB -0.460 18.351 19.000 -0.315 0.000 0.816 86 A HN 0.115 nan 8.150 nan 0.000 0.444 87 L N -0.538 120.525 121.223 -0.267 0.000 2.017 87 L HA -0.168 4.176 4.340 0.006 0.000 0.208 87 L C 2.551 179.365 176.870 -0.093 0.000 1.073 87 L CA 1.129 55.884 54.840 -0.141 0.000 0.745 87 L CB -0.622 41.415 42.059 -0.038 0.000 0.894 87 L HN 0.242 nan 8.230 nan 0.000 0.432 88 V N -0.030 119.828 119.914 -0.093 0.000 2.287 88 V HA -0.335 3.789 4.120 0.006 0.000 0.248 88 V C 2.155 178.149 176.094 -0.167 0.000 1.053 88 V CA 2.087 64.291 62.300 -0.159 0.000 1.027 88 V CB -0.583 31.150 31.823 -0.150 0.000 0.646 88 V HN 0.450 nan 8.190 nan 0.000 0.447 89 D N 0.410 120.788 120.400 -0.037 0.000 2.133 89 D HA -0.165 4.478 4.640 0.006 0.000 0.195 89 D C 2.434 178.719 176.300 -0.026 0.000 0.997 89 D CA 1.909 55.940 54.000 0.051 0.000 0.840 89 D CB -0.408 40.427 40.800 0.058 0.000 0.947 89 D HN 0.617 nan 8.370 nan 0.000 0.452 90 S N -0.098 115.554 115.700 -0.080 0.000 2.383 90 S HA -0.113 4.361 4.470 0.006 0.000 0.227 90 S C 2.215 176.733 174.600 -0.136 0.000 1.026 90 S CA 0.985 59.129 58.200 -0.093 0.000 0.981 90 S CB -0.623 62.531 63.200 -0.076 0.000 0.818 90 S HN 0.110 nan 8.310 nan 0.000 0.472 91 V N 2.599 122.380 119.914 -0.222 0.000 2.307 91 V HA -0.068 4.056 4.120 0.006 0.000 0.245 91 V C 3.195 179.263 176.094 -0.043 0.000 1.045 91 V CA 1.644 63.779 62.300 -0.274 0.000 1.024 91 V CB -1.506 30.059 31.823 -0.430 0.000 0.651 91 V HN 0.678 nan 8.190 nan 0.000 0.449 92 A N -0.326 122.477 122.820 -0.028 0.000 1.972 92 A HA -0.257 4.067 4.320 0.006 0.000 0.219 92 A C 1.963 179.622 177.584 0.125 0.000 1.169 92 A CA 2.082 54.227 52.037 0.180 0.000 0.635 92 A CB -0.563 18.613 19.000 0.294 0.000 0.810 92 A HN 0.533 nan 8.150 nan 0.000 0.446 93 D N -1.298 119.083 120.400 -0.032 0.000 2.183 93 D HA -0.081 4.563 4.640 0.006 0.000 0.203 93 D C 2.085 178.325 176.300 -0.100 0.000 0.969 93 D CA 1.349 55.261 54.000 -0.147 0.000 0.842 93 D CB -0.187 40.536 40.800 -0.127 0.000 0.957 93 D HN 0.497 nan 8.370 nan 0.000 0.484 94 Q N -0.526 119.262 119.800 -0.020 0.000 2.079 94 Q HA -0.170 4.174 4.340 0.006 0.000 0.200 94 Q C 1.954 177.925 176.000 -0.049 0.000 0.974 94 Q CA 1.178 56.995 55.803 0.024 0.000 0.840 94 Q CB -0.561 28.254 28.738 0.129 0.000 0.898 94 Q HN 0.408 nan 8.270 nan 0.000 0.430 95 Y N 1.034 121.303 120.300 -0.052 0.000 2.114 95 Y HA -0.297 4.257 4.550 0.008 0.000 0.282 95 Y C 2.152 177.965 175.900 -0.145 0.000 1.165 95 Y CA 2.483 60.477 58.100 -0.177 0.000 1.148 95 Y CB -0.277 38.286 38.460 0.173 0.000 0.972 95 Y HN 0.144 nan 8.280 nan 0.000 0.504 96 K N -0.087 120.229 120.400 -0.140 0.000 2.063 96 K HA -0.216 4.108 4.320 0.006 0.000 0.208 96 K C 1.660 178.079 176.600 -0.302 0.000 1.048 96 K CA 2.021 58.147 56.287 -0.268 0.000 0.928 96 K CB -0.297 31.883 32.500 -0.533 0.000 0.713 96 K HN 0.336 nan 8.250 nan 0.000 0.442 97 D N -0.190 120.056 120.400 -0.256 0.000 2.097 97 D HA -0.199 4.445 4.640 0.006 0.000 0.195 97 D C 1.713 177.865 176.300 -0.245 0.000 0.989 97 D CA 1.135 55.011 54.000 -0.206 0.000 0.827 97 D CB -0.469 40.251 40.800 -0.134 0.000 0.966 97 D HN 0.332 nan 8.370 nan 0.000 0.456 98 Y N 1.448 121.439 120.300 -0.515 0.000 2.128 98 Y HA -0.218 4.336 4.550 0.006 0.000 0.284 98 Y C 2.046 177.626 175.900 -0.533 0.000 1.154 98 Y CA 1.279 59.007 58.100 -0.620 0.000 1.149 98 Y CB -0.266 37.459 38.460 -1.224 0.000 0.976 98 Y HN -0.126 nan 8.280 nan 0.000 0.505 99 I N 1.299 121.418 120.570 -0.752 0.000 2.226 99 I HA -0.327 3.846 4.170 0.006 0.000 0.245 99 I C 2.451 178.322 176.117 -0.409 0.000 1.100 99 I CA 1.598 62.496 61.300 -0.671 0.000 1.374 99 I CB -1.662 36.022 38.000 -0.527 0.000 1.057 99 I HN 0.514 nan 8.210 nan 0.000 0.413 100 N N 1.022 119.536 118.700 -0.310 0.000 2.104 100 N HA -0.268 4.476 4.740 0.006 0.000 0.190 100 N C 1.907 177.292 175.510 -0.209 0.000 1.024 100 N CA 1.598 54.525 53.050 -0.207 0.000 0.853 100 N CB 0.056 38.444 38.487 -0.165 0.000 1.008 100 N HN 0.461 nan 8.380 nan 0.000 0.424 101 E N 0.785 120.830 120.200 -0.258 0.000 2.085 101 E HA -0.181 4.173 4.350 0.006 0.000 0.194 101 E C 1.949 178.408 176.600 -0.235 0.000 0.994 101 E CA 1.486 57.754 56.400 -0.221 0.000 0.801 101 E CB -0.176 29.400 29.700 -0.207 0.000 0.743 101 E HN 0.661 nan 8.360 nan 0.000 0.453 102 I N -2.011 118.348 120.570 -0.352 0.000 3.812 102 I HA 0.152 4.326 4.170 0.006 0.000 0.320 102 I C 2.103 178.160 176.117 -0.101 0.000 1.276 102 I CA -0.190 60.959 61.300 -0.250 0.000 1.164 102 I CB -0.007 37.757 38.000 -0.393 0.000 1.009 102 I HN -0.040 nan 8.210 nan 0.000 0.431 103 R N 2.254 122.678 120.500 -0.127 0.000 2.134 103 R HA -0.154 4.190 4.340 0.006 0.000 0.248 103 R C -0.516 175.758 176.300 -0.044 0.000 1.143 103 R CA 2.605 58.659 56.100 -0.078 0.000 0.957 103 R CB -1.418 28.831 30.300 -0.085 0.000 0.867 103 R HN 0.325 nan 8.270 nan 0.000 0.441 104 P HA -0.191 nan 4.420 nan 0.000 0.216 104 P C 0.766 178.074 177.300 0.013 0.000 1.153 104 P CA 1.280 64.371 63.100 -0.016 0.000 0.858 104 P CB -0.273 31.421 31.700 -0.009 0.000 0.789 105 Y N 0.454 120.724 120.300 -0.049 0.000 2.133 105 Y HA -0.166 4.388 4.550 0.006 0.000 0.287 105 Y C 2.089 178.003 175.900 0.022 0.000 1.134 105 Y CA 1.459 59.556 58.100 -0.005 0.000 1.133 105 Y CB -1.126 37.327 38.460 -0.011 0.000 0.987 105 Y HN -0.239 nan 8.280 nan 0.000 0.502 106 L N 0.077 121.253 121.223 -0.078 0.000 2.012 106 L HA -0.272 4.072 4.340 0.006 0.000 0.210 106 L C 2.674 179.421 176.870 -0.206 0.000 1.073 106 L CA 1.807 56.565 54.840 -0.137 0.000 0.748 106 L CB -0.619 41.454 42.059 0.023 0.000 0.891 106 L HN 0.177 nan 8.230 nan 0.000 0.431 107 R N -0.557 119.845 120.500 -0.163 0.000 2.096 107 R HA -0.127 4.217 4.340 0.006 0.000 0.235 107 R C 2.258 178.456 176.300 -0.170 0.000 1.127 107 R CA 1.237 57.234 56.100 -0.172 0.000 0.968 107 R CB -0.472 29.749 30.300 -0.132 0.000 0.861 107 R HN 0.200 nan 8.270 nan 0.000 0.440 108 V N 0.855 120.667 119.914 -0.169 0.000 2.295 108 V HA -0.235 3.889 4.120 0.006 0.000 0.246 108 V C 2.446 178.447 176.094 -0.154 0.000 1.049 108 V CA 1.988 64.204 62.300 -0.141 0.000 1.024 108 V CB -0.533 31.225 31.823 -0.108 0.000 0.648 108 V HN 0.335 nan 8.190 nan 0.000 0.447 109 V N -0.108 119.653 119.914 -0.255 0.000 2.515 109 V HA -0.066 4.057 4.120 0.006 0.000 0.250 109 V C 2.288 178.341 176.094 -0.068 0.000 1.058 109 V CA 2.002 64.206 62.300 -0.161 0.000 1.064 109 V CB -0.791 30.916 31.823 -0.193 0.000 0.675 109 V HN 0.396 nan 8.190 nan 0.000 0.461 110 A N -0.071 122.677 122.820 -0.120 0.000 2.168 110 A HA 0.382 4.706 4.320 0.006 0.000 0.215 110 A C 2.214 179.790 177.584 -0.013 0.000 1.152 110 A CA 1.245 53.205 52.037 -0.127 0.000 0.716 110 A CB -0.936 17.806 19.000 -0.431 0.000 0.794 110 A HN 1.852 nan 8.150 nan 0.000 0.465 111 G N -1.972 106.805 108.800 -0.039 0.000 2.157 111 G HA2 -0.293 3.671 3.960 0.006 0.000 0.248 111 G HA3 -0.293 3.671 3.960 0.006 0.000 0.248 111 G C 0.915 175.796 174.900 -0.030 0.000 0.979 111 G CA 0.621 45.724 45.100 0.005 0.000 0.650 111 G HN 0.820 nan 8.290 nan 0.000 0.529 112 V N -0.484 119.352 119.914 -0.129 0.000 2.453 112 V HA 0.144 4.268 4.120 0.006 0.000 0.247 112 V C 1.105 177.125 176.094 -0.122 0.000 1.048 112 V CA 1.824 64.006 62.300 -0.197 0.000 1.049 112 V CB -0.240 31.404 31.823 -0.299 0.000 0.672 112 V HN 0.370 nan 8.190 nan 0.000 0.457 113 D N -0.663 119.676 120.400 -0.102 0.000 2.269 113 D HA 0.488 5.132 4.640 0.006 0.000 0.244 113 D C -0.302 175.969 176.300 -0.048 0.000 0.992 113 D CA -0.395 53.563 54.000 -0.071 0.000 0.894 113 D CB 1.198 41.955 40.800 -0.072 0.000 1.248 113 D HN 0.258 nan 8.370 nan 0.000 0.468 114 Q N 0.284 120.065 119.800 -0.031 0.000 2.243 114 Q HA 0.673 5.017 4.340 0.006 0.000 0.252 114 Q C 0.096 176.090 176.000 -0.011 0.000 0.909 114 Q CA -0.580 55.213 55.803 -0.017 0.000 0.922 114 Q CB 1.850 30.582 28.738 -0.009 0.000 1.215 114 Q HN 0.619 nan 8.270 nan 0.000 0.427 115 G N 1.167 109.966 108.800 -0.001 0.000 2.340 115 G HA2 0.069 4.033 3.960 0.006 0.000 0.299 115 G HA3 0.069 4.033 3.960 0.006 0.000 0.299 115 G C -1.955 172.964 174.900 0.030 0.000 1.291 115 G CA -0.693 44.415 45.100 0.013 0.000 0.841 115 G HN 0.507 nan 8.290 nan 0.000 0.500 116 D N 0.780 121.210 120.400 0.050 0.000 2.427 116 D HA 0.444 5.088 4.640 0.006 0.000 0.226 116 D C -1.079 175.297 176.300 0.127 0.000 1.076 116 D CA -2.120 51.926 54.000 0.077 0.000 0.849 116 D CB 2.152 42.993 40.800 0.069 0.000 1.052 116 D HN 0.008 nan 8.370 nan 0.000 0.515 117 P HA -0.107 nan 4.420 nan 0.000 0.218 117 P C 0.943 178.478 177.300 0.392 0.000 1.149 117 P CA 0.801 64.071 63.100 0.284 0.000 0.817 117 P CB 0.736 32.599 31.700 0.273 0.000 0.785 118 E N 0.596 120.978 120.200 0.303 0.000 2.072 118 E HA -0.163 4.191 4.350 0.006 0.000 0.191 118 E C 2.105 178.781 176.600 0.126 0.000 0.985 118 E CA 1.027 57.560 56.400 0.221 0.000 0.801 118 E CB -0.387 29.440 29.700 0.212 0.000 0.750 118 E HN 0.345 nan 8.360 nan 0.000 0.452 119 K N 0.987 121.460 120.400 0.121 0.000 2.026 119 K HA -0.105 4.219 4.320 0.006 0.000 0.208 119 K C 2.337 178.978 176.600 0.070 0.000 1.048 119 K CA 0.853 57.187 56.287 0.079 0.000 0.929 119 K CB -0.080 32.460 32.500 0.066 0.000 0.713 119 K HN 0.013 nan 8.250 nan 0.000 0.439 120 L N 0.059 121.357 121.223 0.126 0.000 2.093 120 L HA -0.115 4.228 4.340 0.006 0.000 0.208 120 L C 2.330 179.218 176.870 0.030 0.000 1.085 120 L CA 0.859 55.775 54.840 0.128 0.000 0.755 120 L CB -0.440 41.773 42.059 0.257 0.000 0.904 120 L HN 0.197 nan 8.230 nan 0.000 0.435 121 F N 1.769 121.624 119.950 -0.159 0.000 2.095 121 F HA -0.319 4.211 4.527 0.006 0.000 0.298 121 F C 2.602 178.161 175.800 -0.402 0.000 1.104 121 F CA 2.252 59.907 58.000 -0.576 0.000 1.232 121 F CB -0.087 38.315 39.000 -0.998 0.000 0.987 121 F HN 0.023 nan 8.300 nan 0.000 0.475 122 K N -0.206 120.136 120.400 -0.098 0.000 2.116 122 K HA -0.082 4.242 4.320 0.006 0.000 0.203 122 K C 1.668 178.177 176.600 -0.152 0.000 1.052 122 K CA 1.772 57.990 56.287 -0.113 0.000 0.952 122 K CB -0.554 31.955 32.500 0.015 0.000 0.729 122 K HN 0.354 nan 8.250 nan 0.000 0.446 123 E N 0.338 120.473 120.200 -0.108 0.000 2.250 123 E HA 0.066 4.419 4.350 0.006 0.000 0.192 123 E C 1.828 178.356 176.600 -0.118 0.000 0.986 123 E CA 0.401 56.748 56.400 -0.088 0.000 0.849 123 E CB 0.280 29.954 29.700 -0.042 0.000 0.797 123 E HN 0.275 nan 8.360 nan 0.000 0.482 124 L N -0.023 121.103 121.223 -0.162 0.000 2.519 124 L HA 0.158 4.502 4.340 0.006 0.000 0.194 124 L C 2.092 178.798 176.870 -0.272 0.000 1.072 124 L CA 0.234 54.973 54.840 -0.169 0.000 0.845 124 L CB 0.095 42.089 42.059 -0.108 0.000 1.138 124 L HN 0.140 nan 8.230 nan 0.000 0.487 125 L N 0.156 121.113 121.223 -0.444 0.000 2.005 125 L HA -0.204 4.140 4.340 0.006 0.000 0.207 125 L C 2.446 178.988 176.870 -0.547 0.000 1.072 125 L CA 1.404 55.893 54.840 -0.585 0.000 0.744 125 L CB -0.171 41.300 42.059 -0.980 0.000 0.895 125 L HN 0.205 nan 8.230 nan 0.000 0.433 126 L N -0.240 120.573 121.223 -0.683 0.000 1.990 126 L HA -0.198 4.146 4.340 0.006 0.000 0.213 126 L C -0.207 176.503 176.870 -0.267 0.000 1.072 126 L CA 1.610 56.162 54.840 -0.480 0.000 0.755 126 L CB -2.123 39.689 42.059 -0.411 0.000 0.889 126 L HN 0.289 nan 8.230 nan 0.000 0.432 127 P HA -0.127 nan 4.420 nan 0.000 0.217 127 P C 1.454 178.691 177.300 -0.105 0.000 1.150 127 P CA 1.641 64.666 63.100 -0.125 0.000 0.832 127 P CB -0.017 31.622 31.700 -0.101 0.000 0.787 128 A N 1.044 123.798 122.820 -0.110 0.000 1.877 128 A HA -0.238 4.086 4.320 0.006 0.000 0.216 128 A C 2.280 179.885 177.584 0.036 0.000 1.186 128 A CA 2.423 54.456 52.037 -0.007 0.000 0.620 128 A CB -1.100 17.872 19.000 -0.046 0.000 0.822 128 A HN 0.181 nan 8.150 nan 0.000 0.443 129 R N 0.376 120.803 120.500 -0.122 0.000 2.148 129 R HA -0.005 4.339 4.340 0.006 0.000 0.223 129 R C 1.766 177.674 176.300 -0.653 0.000 1.088 129 R CA 1.729 57.467 56.100 -0.603 0.000 0.985 129 R CB -0.846 28.808 30.300 -1.077 0.000 0.880 129 R HN 0.642 nan 8.270 nan 0.000 0.451 130 E N 1.210 121.235 120.200 -0.291 0.000 2.058 130 E HA -0.225 4.129 4.350 0.006 0.000 0.194 130 E C 1.371 177.900 176.600 -0.118 0.000 0.997 130 E CA 1.513 57.878 56.400 -0.058 0.000 0.801 130 E CB 0.058 29.784 29.700 0.044 0.000 0.746 130 E HN 0.511 nan 8.360 nan 0.000 0.450 131 K N -0.224 120.094 120.400 -0.136 0.000 2.001 131 K HA -0.139 4.185 4.320 0.006 0.000 0.208 131 K C 2.109 178.543 176.600 -0.276 0.000 1.048 131 K CA 1.521 57.688 56.287 -0.200 0.000 0.932 131 K CB -0.376 32.107 32.500 -0.029 0.000 0.715 131 K HN 0.179 nan 8.250 nan 0.000 0.437 132 F N 0.672 120.469 119.950 -0.255 0.000 2.113 132 F HA -0.209 4.321 4.527 0.006 0.000 0.297 132 F C 1.825 177.555 175.800 -0.117 0.000 1.103 132 F CA 1.111 59.020 58.000 -0.152 0.000 1.248 132 F CB 0.023 38.788 39.000 -0.393 0.000 0.999 132 F HN -0.098 nan 8.300 nan 0.000 0.475 133 F N 1.295 120.781 119.950 -0.774 0.000 2.234 133 F HA 0.009 4.540 4.527 0.007 0.000 0.299 133 F C 2.639 178.017 175.800 -0.704 0.000 1.087 133 F CA 0.730 58.114 58.000 -1.028 0.000 1.340 133 F CB -1.843 36.169 39.000 -1.646 0.000 1.031 133 F HN 0.079 nan 8.300 nan 0.000 0.500 134 G N -0.318 108.293 108.800 -0.314 0.000 2.476 134 G HA2 -0.283 3.681 3.960 0.006 0.000 0.218 134 G HA3 -0.283 3.681 3.960 0.006 0.000 0.218 134 G C 1.780 176.588 174.900 -0.153 0.000 1.164 134 G CA 0.786 45.802 45.100 -0.140 0.000 0.768 134 G HN 0.341 nan 8.290 nan 0.000 0.560 135 F N 0.088 120.035 119.950 -0.004 0.000 2.146 135 F HA -0.008 4.522 4.527 0.006 0.000 0.298 135 F C 2.981 178.816 175.800 0.058 0.000 1.096 135 F CA 0.580 58.621 58.000 0.068 0.000 1.275 135 F CB -0.153 38.909 39.000 0.102 0.000 1.008 135 F HN -0.015 nan 8.300 nan 0.000 0.480 136 M N 0.604 120.169 119.600 -0.058 0.000 2.149 136 M HA -0.217 4.267 4.480 0.006 0.000 0.261 136 M C 2.148 178.422 176.300 -0.044 0.000 1.064 136 M CA 1.550 56.737 55.300 -0.189 0.000 1.102 136 M CB -1.206 31.046 32.600 -0.580 0.000 1.369 136 M HN 0.138 nan 8.290 nan 0.000 0.408 137 K N 0.449 120.829 120.400 -0.034 0.000 2.063 137 K HA -0.177 4.147 4.320 0.006 0.000 0.208 137 K C 1.957 178.603 176.600 0.075 0.000 1.048 137 K CA 1.184 57.493 56.287 0.037 0.000 0.928 137 K CB 0.123 32.692 32.500 0.116 0.000 0.713 137 K HN 0.134 nan 8.250 nan 0.000 0.442 138 K N 0.087 120.557 120.400 0.117 0.000 2.057 138 K HA -0.143 4.181 4.320 0.006 0.000 0.207 138 K C 2.100 178.716 176.600 0.028 0.000 1.049 138 K CA 1.350 57.684 56.287 0.078 0.000 0.931 138 K CB -0.435 32.128 32.500 0.105 0.000 0.714 138 K HN 0.174 nan 8.250 nan 0.000 0.440 139 F N 1.509 121.467 119.950 0.013 0.000 2.134 139 F HA -0.135 4.396 4.527 0.006 0.000 0.299 139 F C 2.316 178.112 175.800 -0.007 0.000 1.097 139 F CA 1.065 59.065 58.000 -0.000 0.000 1.264 139 F CB -0.465 38.523 39.000 -0.021 0.000 1.001 139 F HN -0.099 nan 8.300 nan 0.000 0.479 140 L N -0.599 120.706 121.223 0.136 0.000 2.093 140 L HA -0.188 4.156 4.340 0.006 0.000 0.208 140 L C 2.230 179.124 176.870 0.039 0.000 1.085 140 L CA 1.290 56.169 54.840 0.065 0.000 0.755 140 L CB -0.602 41.465 42.059 0.014 0.000 0.904 140 L HN 0.131 nan 8.230 nan 0.000 0.435 141 E N 0.056 120.272 120.200 0.027 0.000 2.110 141 E HA -0.265 4.089 4.350 0.006 0.000 0.193 141 E C 2.139 178.736 176.600 -0.004 0.000 0.988 141 E CA 1.131 57.536 56.400 0.008 0.000 0.804 141 E CB 0.047 29.750 29.700 0.005 0.000 0.745 141 E HN 0.298 nan 8.360 nan 0.000 0.458 142 K N 0.566 120.952 120.400 -0.023 0.000 2.097 142 K HA -0.119 4.205 4.320 0.006 0.000 0.205 142 K C 2.256 178.860 176.600 0.006 0.000 1.050 142 K CA 1.506 57.771 56.287 -0.037 0.000 0.938 142 K CB 0.012 32.442 32.500 -0.117 0.000 0.718 142 K HN 0.095 nan 8.250 nan 0.000 0.442 143 S N 0.316 116.040 115.700 0.041 0.000 2.414 143 S HA -0.051 4.423 4.470 0.006 0.000 0.227 143 S C 0.625 175.258 174.600 0.055 0.000 1.022 143 S CA 0.781 59.023 58.200 0.070 0.000 0.958 143 S CB -0.189 63.082 63.200 0.118 0.000 0.797 143 S HN 0.348 nan 8.310 nan 0.000 0.493 144 K N 0.668 121.089 120.400 0.035 0.000 2.971 144 K HA -0.178 4.146 4.320 0.006 0.000 0.265 144 K C 0.937 177.551 176.600 0.023 0.000 1.052 144 K CA 0.945 57.245 56.287 0.021 0.000 0.780 144 K CB -2.264 30.246 32.500 0.016 0.000 1.214 144 K HN 0.770 nan 8.250 nan 0.000 0.478 145 S N -2.103 113.621 115.700 0.040 0.000 2.540 145 S HA 0.298 4.772 4.470 0.006 0.000 0.222 145 S C 1.394 175.944 174.600 -0.083 0.000 1.008 145 S CA 0.596 58.823 58.200 0.046 0.000 0.939 145 S CB 1.111 64.409 63.200 0.163 0.000 0.865 145 S HN 0.736 nan 8.310 nan 0.000 0.499 146 G N 0.229 108.964 108.800 -0.108 0.000 2.205 146 G HA2 -0.272 3.692 3.960 0.006 0.000 0.261 146 G HA3 -0.272 3.692 3.960 0.006 0.000 0.261 146 G C -0.091 174.629 174.900 -0.300 0.000 0.980 146 G CA 0.510 45.464 45.100 -0.244 0.000 0.632 146 G HN 0.612 nan 8.290 nan 0.000 0.533 147 Y N -0.713 119.650 120.300 0.104 0.000 2.496 147 Y HA 0.658 5.212 4.550 0.006 0.000 0.331 147 Y C 1.766 177.730 175.900 0.107 0.000 1.140 147 Y CA -0.967 57.215 58.100 0.136 0.000 1.166 147 Y CB 1.134 39.645 38.460 0.084 0.000 1.249 147 Y HN -0.068 nan 8.280 nan 0.000 0.479 148 L N 0.658 122.032 121.223 0.253 0.000 2.056 148 L HA -0.021 4.323 4.340 0.006 0.000 0.207 148 L C -0.258 176.724 176.870 0.187 0.000 1.078 148 L CA 0.907 55.814 54.840 0.111 0.000 0.749 148 L CB -0.154 41.876 42.059 -0.048 0.000 0.901 148 L HN 0.317 nan 8.230 nan 0.000 0.433 149 V N -0.558 119.452 119.914 0.160 0.000 2.569 149 V HA 0.709 4.833 4.120 0.006 0.000 0.301 149 V C 0.330 176.503 176.094 0.131 0.000 1.044 149 V CA -0.378 62.017 62.300 0.159 0.000 0.874 149 V CB 0.905 32.787 31.823 0.099 0.000 1.002 149 V HN 0.482 nan 8.190 nan 0.000 0.424 150 G N 4.777 113.657 108.800 0.133 0.000 2.645 150 G HA2 -0.177 3.787 3.960 0.006 0.000 0.239 150 G HA3 -0.177 3.787 3.960 0.006 0.000 0.239 150 G C 0.078 175.064 174.900 0.143 0.000 1.331 150 G CA 0.407 45.572 45.100 0.108 0.000 0.890 150 G HN 1.122 nan 8.290 nan 0.000 0.572 151 D N -0.665 119.803 120.400 0.113 0.000 2.440 151 D HA 0.387 5.031 4.640 0.006 0.000 0.216 151 D C 0.931 177.328 176.300 0.162 0.000 1.150 151 D CA 1.027 55.130 54.000 0.172 0.000 0.832 151 D CB -0.077 40.793 40.800 0.116 0.000 0.992 151 D HN 1.291 nan 8.370 nan 0.000 0.502 152 S N -0.944 114.710 115.700 -0.076 0.000 2.607 152 S HA 0.584 5.058 4.470 0.006 0.000 0.273 152 S C -0.192 173.917 174.600 -0.817 0.000 1.148 152 S CA -0.746 57.186 58.200 -0.446 0.000 0.833 152 S CB 1.542 64.645 63.200 -0.162 0.000 1.130 152 S HN 0.166 nan 8.310 nan 0.000 0.470 153 V N 1.004 120.327 119.914 -0.985 0.000 2.763 153 V HA 0.559 4.683 4.120 0.006 0.000 0.306 153 V C 0.722 176.716 176.094 -0.166 0.000 1.059 153 V CA 0.250 62.161 62.300 -0.648 0.000 1.138 153 V CB -0.408 31.229 31.823 -0.310 0.000 0.940 153 V HN 1.211 nan 8.190 nan 0.000 0.489 154 T N 0.908 115.402 114.554 -0.100 0.000 2.888 154 T HA 0.512 4.866 4.350 0.006 0.000 0.288 154 T C 0.530 175.216 174.700 -0.024 0.000 1.063 154 T CA -0.024 62.078 62.100 0.004 0.000 1.010 154 T CB 1.447 70.272 68.868 -0.072 0.000 1.214 154 T HN 0.835 nan 8.240 nan 0.000 0.533 155 Y N 0.426 120.720 120.300 -0.010 0.000 2.333 155 Y HA 0.176 4.730 4.550 0.005 0.000 0.290 155 Y C 2.409 178.271 175.900 -0.064 0.000 1.144 155 Y CA 0.889 58.948 58.100 -0.068 0.000 1.228 155 Y CB -1.217 37.202 38.460 -0.068 0.000 0.985 155 Y HN 0.709 nan 8.280 nan 0.000 0.542 156 A N 1.208 123.653 122.820 -0.625 0.000 1.902 156 A HA -0.201 4.123 4.320 0.006 0.000 0.217 156 A C 1.970 179.451 177.584 -0.171 0.000 1.181 156 A CA 1.893 53.676 52.037 -0.422 0.000 0.623 156 A CB -0.863 17.887 19.000 -0.416 0.000 0.818 156 A HN 0.580 nan 8.150 nan 0.000 0.443 157 D N 0.167 120.538 120.400 -0.048 0.000 2.123 157 D HA -0.140 4.504 4.640 0.006 0.000 0.196 157 D C 1.997 178.363 176.300 0.110 0.000 0.992 157 D CA 1.343 55.443 54.000 0.167 0.000 0.833 157 D CB -0.310 40.634 40.800 0.241 0.000 0.954 157 D HN 0.478 nan 8.370 nan 0.000 0.455 158 L N 0.522 121.744 121.223 -0.002 0.000 2.046 158 L HA -0.194 4.150 4.340 0.006 0.000 0.208 158 L C 2.891 179.742 176.870 -0.032 0.000 1.077 158 L CA 0.855 55.683 54.840 -0.020 0.000 0.747 158 L CB -0.626 41.395 42.059 -0.064 0.000 0.896 158 L HN 0.117 nan 8.230 nan 0.000 0.432 159 C N -0.336 118.882 119.300 -0.137 0.000 2.413 159 C HA -0.201 4.263 4.460 0.006 0.000 0.277 159 C C 2.765 177.578 174.990 -0.295 0.000 1.228 159 C CA 0.830 59.636 59.018 -0.354 0.000 1.731 159 C CB -0.788 26.521 27.740 -0.719 0.000 2.042 159 C HN 0.473 nan 8.230 nan 0.000 0.468 160 L N 1.532 122.657 121.223 -0.165 0.000 2.027 160 L HA 0.044 4.388 4.340 0.006 0.000 0.206 160 L C 2.551 179.582 176.870 0.269 0.000 1.074 160 L CA 2.333 57.237 54.840 0.107 0.000 0.745 160 L CB -0.962 41.103 42.059 0.010 0.000 0.898 160 L HN 0.258 nan 8.230 nan 0.000 0.433 161 A N -0.873 122.104 122.820 0.262 0.000 1.930 161 A HA -0.202 4.122 4.320 0.006 0.000 0.217 161 A C 2.227 179.933 177.584 0.202 0.000 1.175 161 A CA 1.555 53.729 52.037 0.229 0.000 0.627 161 A CB -0.620 18.431 19.000 0.084 0.000 0.815 161 A HN 0.537 nan 8.150 nan 0.000 0.443 162 E N -0.267 120.042 120.200 0.181 0.000 2.072 162 E HA -0.220 4.134 4.350 0.006 0.000 0.191 162 E C 1.900 178.661 176.600 0.267 0.000 0.985 162 E CA 1.689 58.204 56.400 0.191 0.000 0.801 162 E CB -0.605 29.193 29.700 0.163 0.000 0.750 162 E HN 0.753 nan 8.360 nan 0.000 0.452 163 H N -0.352 118.891 119.070 0.288 0.000 2.293 163 H HA -0.112 4.448 4.556 0.006 0.000 0.300 163 H C 1.880 177.424 175.328 0.361 0.000 1.082 163 H CA 2.541 58.829 56.048 0.400 0.000 1.308 163 H CB -0.154 29.992 29.762 0.641 0.000 1.375 163 H HN 0.423 nan 8.280 nan 0.000 0.495 164 T N -1.942 112.750 114.554 0.231 0.000 2.812 164 T HA -0.051 4.303 4.350 0.006 0.000 0.264 164 T C 2.410 177.158 174.700 0.080 0.000 1.042 164 T CA 1.173 63.341 62.100 0.113 0.000 1.140 164 T CB -0.611 68.428 68.868 0.286 0.000 0.870 164 T HN 0.154 nan 8.240 nan 0.000 0.445 165 S N 1.484 117.311 115.700 0.213 0.000 2.365 165 S HA -0.015 4.458 4.470 0.006 0.000 0.225 165 S C 2.367 177.038 174.600 0.118 0.000 1.039 165 S CA 1.452 59.768 58.200 0.194 0.000 1.033 165 S CB -1.183 62.115 63.200 0.163 0.000 0.887 165 S HN 0.794 nan 8.310 nan 0.000 0.447 166 G N 1.813 110.676 108.800 0.104 0.000 2.404 166 G HA2 -0.129 3.834 3.960 0.006 0.000 0.215 166 G HA3 -0.129 3.834 3.960 0.006 0.000 0.215 166 G C 1.278 176.235 174.900 0.094 0.000 1.174 166 G CA 0.711 45.874 45.100 0.105 0.000 0.780 166 G HN 0.399 nan 8.290 nan 0.000 0.537 167 I N 2.036 122.632 120.570 0.044 0.000 2.226 167 I HA -0.105 4.069 4.170 0.006 0.000 0.245 167 I C 3.241 179.426 176.117 0.113 0.000 1.100 167 I CA 1.102 62.475 61.300 0.122 0.000 1.374 167 I CB -1.414 36.640 38.000 0.090 0.000 1.057 167 I HN 0.254 nan 8.210 nan 0.000 0.413 168 A N 0.967 123.806 122.820 0.031 0.000 2.019 168 A HA -0.097 4.227 4.320 0.006 0.000 0.219 168 A C 2.557 180.180 177.584 0.066 0.000 1.164 168 A CA 1.685 53.744 52.037 0.036 0.000 0.644 168 A CB -0.655 18.381 19.000 0.061 0.000 0.805 168 A HN 0.421 nan 8.150 nan 0.000 0.449 169 A N -0.447 122.405 122.820 0.053 0.000 1.978 169 A HA -0.187 4.137 4.320 0.006 0.000 0.220 169 A C 2.112 179.667 177.584 -0.050 0.000 1.170 169 A CA 2.068 54.115 52.037 0.017 0.000 0.636 169 A CB -0.286 18.726 19.000 0.019 0.000 0.810 169 A HN 0.584 nan 8.150 nan 0.000 0.448 170 K N -2.598 117.746 120.400 -0.093 0.000 2.262 170 K HA 0.215 4.538 4.320 0.006 0.000 0.200 170 K C -0.675 175.636 176.600 -0.483 0.000 1.058 170 K CA 0.198 56.293 56.287 -0.320 0.000 0.974 170 K CB 0.291 32.561 32.500 -0.383 0.000 0.910 170 K HN 0.336 nan 8.250 nan 0.000 0.484 171 F N 2.167 122.041 119.950 -0.126 0.000 2.531 171 F HA 0.309 4.840 4.527 0.006 0.000 0.333 171 F C -1.964 173.784 175.800 -0.087 0.000 1.292 171 F CA -1.954 55.870 58.000 -0.293 0.000 1.184 171 F CB 1.827 40.329 39.000 -0.831 0.000 1.426 171 F HN 0.032 nan 8.300 nan 0.000 0.559 172 P HA -0.147 nan 4.420 nan 0.000 0.230 172 P C 1.421 178.854 177.300 0.222 0.000 1.158 172 P CA 0.998 64.196 63.100 0.163 0.000 0.769 172 P CB 0.074 31.872 31.700 0.163 0.000 0.807 173 S N -0.924 114.922 115.700 0.243 0.000 2.595 173 S HA -0.074 4.400 4.470 0.006 0.000 0.235 173 S C 1.882 176.694 174.600 0.354 0.000 0.974 173 S CA -0.090 58.282 58.200 0.287 0.000 0.942 173 S CB -1.457 61.904 63.200 0.269 0.000 0.766 173 S HN 0.077 nan 8.310 nan 0.000 0.536 174 I N 0.251 121.034 120.570 0.356 0.000 2.335 174 I HA -0.212 3.962 4.170 0.006 0.000 0.251 174 I C 1.425 177.729 176.117 0.312 0.000 1.129 174 I CA 1.512 62.955 61.300 0.237 0.000 1.402 174 I CB -0.089 37.980 38.000 0.114 0.000 1.069 174 I HN 0.390 nan 8.210 nan 0.000 0.424 175 Y N 0.389 120.923 120.300 0.391 0.000 2.529 175 Y HA -0.002 4.552 4.550 0.006 0.000 0.290 175 Y C 0.376 176.475 175.900 0.331 0.000 1.177 175 Y CA -0.902 57.425 58.100 0.378 0.000 1.305 175 Y CB -0.114 38.489 38.460 0.240 0.000 1.047 175 Y HN 0.096 nan 8.280 nan 0.000 0.522 176 D N 0.440 121.079 120.400 0.398 0.000 2.531 176 D HA 0.097 4.740 4.640 0.006 0.000 0.239 176 D C 1.266 177.658 176.300 0.153 0.000 1.144 176 D CA 1.592 55.734 54.000 0.236 0.000 0.869 176 D CB 0.733 41.639 40.800 0.177 0.000 1.160 176 D HN 0.496 nan 8.370 nan 0.000 0.484 177 G N 2.023 110.808 108.800 -0.024 0.000 2.184 177 G HA2 -0.312 3.652 3.960 0.006 0.000 0.264 177 G HA3 -0.312 3.652 3.960 0.006 0.000 0.264 177 G C 0.413 174.922 174.900 -0.652 0.000 0.975 177 G CA -0.137 44.758 45.100 -0.342 0.000 0.642 177 G HN 0.456 nan 8.290 nan 0.000 0.536 178 F N 0.791 120.831 119.950 0.151 0.000 2.577 178 F HA 0.337 4.867 4.527 0.006 0.000 0.342 178 F C -0.848 174.992 175.800 0.066 0.000 1.479 178 F CA -1.335 56.748 58.000 0.138 0.000 1.110 178 F CB 1.399 40.559 39.000 0.268 0.000 1.306 178 F HN -0.053 nan 8.300 nan 0.000 0.554 179 P HA -0.241 nan 4.420 nan 0.000 0.216 179 P C 1.429 178.717 177.300 -0.019 0.000 1.150 179 P CA 1.644 64.755 63.100 0.018 0.000 0.837 179 P CB 0.245 31.940 31.700 -0.008 0.000 0.786 180 E N 0.207 120.421 120.200 0.023 0.000 2.204 180 E HA -0.134 4.219 4.350 0.006 0.000 0.194 180 E C 1.923 178.501 176.600 -0.038 0.000 0.989 180 E CA 0.968 57.364 56.400 -0.007 0.000 0.824 180 E CB -1.092 28.617 29.700 0.014 0.000 0.756 180 E HN 0.220 nan 8.360 nan 0.000 0.477 181 I N 1.440 121.985 120.570 -0.042 0.000 2.353 181 I HA -0.107 4.067 4.170 0.006 0.000 0.248 181 I C 2.552 178.579 176.117 -0.151 0.000 1.119 181 I CA 0.936 62.145 61.300 -0.152 0.000 1.417 181 I CB -0.904 36.850 38.000 -0.411 0.000 1.078 181 I HN 0.161 nan 8.210 nan 0.000 0.421 182 K N 1.500 121.666 120.400 -0.391 0.000 2.057 182 K HA -0.131 4.193 4.320 0.006 0.000 0.207 182 K C 2.228 178.604 176.600 -0.372 0.000 1.049 182 K CA 1.480 57.235 56.287 -0.886 0.000 0.931 182 K CB 0.028 31.911 32.500 -1.029 0.000 0.714 182 K HN 0.208 nan 8.250 nan 0.000 0.440 183 A N 0.527 123.220 122.820 -0.211 0.000 1.908 183 A HA -0.245 4.078 4.320 0.006 0.000 0.218 183 A C 1.956 179.472 177.584 -0.114 0.000 1.181 183 A CA 2.052 54.008 52.037 -0.136 0.000 0.627 183 A CB -0.964 17.979 19.000 -0.095 0.000 0.818 183 A HN 0.680 nan 8.150 nan 0.000 0.445 184 H N -0.222 118.750 119.070 -0.164 0.000 2.321 184 H HA 0.053 4.613 4.556 0.007 0.000 0.300 184 H C 2.112 177.383 175.328 -0.095 0.000 1.087 184 H CA 2.029 57.991 56.048 -0.143 0.000 1.319 184 H CB -0.258 29.423 29.762 -0.135 0.000 1.379 184 H HN 0.372 nan 8.280 nan 0.000 0.501 185 A N 0.659 123.439 122.820 -0.066 0.000 1.933 185 A HA -0.192 4.132 4.320 0.006 0.000 0.218 185 A C 2.252 179.776 177.584 -0.100 0.000 1.175 185 A CA 1.834 53.846 52.037 -0.040 0.000 0.628 185 A CB -0.515 18.567 19.000 0.136 0.000 0.814 185 A HN 0.700 nan 8.150 nan 0.000 0.444 186 E N -0.517 119.613 120.200 -0.116 0.000 2.072 186 E HA -0.194 4.160 4.350 0.006 0.000 0.191 186 E C 2.116 178.650 176.600 -0.111 0.000 0.985 186 E CA 1.358 57.700 56.400 -0.097 0.000 0.801 186 E CB -0.121 29.518 29.700 -0.102 0.000 0.750 186 E HN 0.668 nan 8.360 nan 0.000 0.452 187 K N 0.898 121.197 120.400 -0.169 0.000 2.002 187 K HA -0.158 4.166 4.320 0.006 0.000 0.209 187 K C 2.122 178.643 176.600 -0.131 0.000 1.048 187 K CA 1.363 57.542 56.287 -0.179 0.000 0.930 187 K CB -0.077 32.248 32.500 -0.293 0.000 0.714 187 K HN -0.037 nan 8.250 nan 0.000 0.438 188 V N 1.481 121.278 119.914 -0.195 0.000 2.287 188 V HA -0.242 3.881 4.120 0.006 0.000 0.248 188 V C 2.214 178.286 176.094 -0.037 0.000 1.053 188 V CA 2.057 64.306 62.300 -0.085 0.000 1.027 188 V CB -0.512 31.204 31.823 -0.179 0.000 0.646 188 V HN 0.354 nan 8.190 nan 0.000 0.447 189 R N 0.469 120.943 120.500 -0.045 0.000 2.323 189 R HA -0.005 4.339 4.340 0.006 0.000 0.198 189 R C 2.178 178.477 176.300 -0.001 0.000 0.988 189 R CA 0.907 57.005 56.100 -0.005 0.000 1.041 189 R CB -0.186 30.119 30.300 0.008 0.000 0.926 189 R HN 0.687 nan 8.270 nan 0.000 0.476 190 S N 0.006 115.699 115.700 -0.013 0.000 2.524 190 S HA 0.119 4.593 4.470 0.006 0.000 0.216 190 S C 0.811 175.418 174.600 0.010 0.000 0.987 190 S CA -0.367 57.829 58.200 -0.005 0.000 0.909 190 S CB -0.008 63.181 63.200 -0.018 0.000 0.781 190 S HN 0.092 nan 8.310 nan 0.000 0.521 191 I N 3.278 123.859 120.570 0.019 0.000 2.828 191 I HA 0.065 4.239 4.170 0.006 0.000 0.292 191 I C -1.361 174.769 176.117 0.023 0.000 1.206 191 I CA -1.395 59.921 61.300 0.028 0.000 1.420 191 I CB 0.397 38.411 38.000 0.023 0.000 1.368 191 I HN 0.086 nan 8.210 nan 0.000 0.556 192 P HA -0.319 nan 4.420 nan 0.000 0.216 192 P C 1.408 178.729 177.300 0.035 0.000 1.167 192 P CA 2.067 65.183 63.100 0.027 0.000 0.914 192 P CB 0.182 31.898 31.700 0.026 0.000 0.793 193 A N -1.558 121.279 122.820 0.029 0.000 1.969 193 A HA -0.158 4.166 4.320 0.006 0.000 0.218 193 A C 2.112 179.739 177.584 0.071 0.000 1.169 193 A CA 1.351 53.410 52.037 0.036 0.000 0.635 193 A CB -1.469 17.533 19.000 0.004 0.000 0.810 193 A HN 0.161 nan 8.150 nan 0.000 0.445 194 L N -0.168 121.086 121.223 0.051 0.000 2.095 194 L HA 0.018 4.362 4.340 0.006 0.000 0.204 194 L C 2.188 179.132 176.870 0.123 0.000 1.080 194 L CA 2.385 57.284 54.840 0.099 0.000 0.759 194 L CB -0.679 41.399 42.059 0.032 0.000 0.914 194 L HN 0.436 nan 8.230 nan 0.000 0.439 195 K N -0.247 120.193 120.400 0.067 0.000 2.074 195 K HA -0.291 4.033 4.320 0.006 0.000 0.209 195 K C 2.310 178.938 176.600 0.047 0.000 1.048 195 K CA 2.041 58.354 56.287 0.043 0.000 0.926 195 K CB -0.138 32.377 32.500 0.024 0.000 0.713 195 K HN 0.276 nan 8.250 nan 0.000 0.444 196 K N 0.146 120.589 120.400 0.071 0.000 2.057 196 K HA -0.192 4.131 4.320 0.006 0.000 0.207 196 K C 2.041 178.710 176.600 0.114 0.000 1.049 196 K CA 1.603 57.935 56.287 0.075 0.000 0.931 196 K CB -0.366 32.184 32.500 0.083 0.000 0.714 196 K HN 0.456 nan 8.250 nan 0.000 0.440 197 W N 1.314 122.611 121.300 -0.004 0.000 2.335 197 W HA -0.243 4.420 4.660 0.005 0.000 0.311 197 W C 1.298 177.819 176.519 0.004 0.000 1.213 197 W CA 0.871 58.219 57.345 0.005 0.000 1.274 197 W CB -0.029 29.437 29.460 0.010 0.000 1.148 197 W HN 0.043 nan 8.180 nan 0.000 0.498 198 I N 1.509 121.991 120.570 -0.147 0.000 2.335 198 I HA -0.262 3.912 4.170 0.006 0.000 0.251 198 I C 2.161 178.130 176.117 -0.246 0.000 1.129 198 I CA 1.579 62.731 61.300 -0.247 0.000 1.402 198 I CB -1.606 36.355 38.000 -0.065 0.000 1.069 198 I HN 0.124 nan 8.210 nan 0.000 0.424 199 E N 0.153 120.259 120.200 -0.156 0.000 2.150 199 E HA -0.153 4.201 4.350 0.006 0.000 0.193 199 E C 1.929 178.425 176.600 -0.172 0.000 0.985 199 E CA 1.755 58.079 56.400 -0.126 0.000 0.814 199 E CB 0.083 29.745 29.700 -0.063 0.000 0.752 199 E HN 0.617 nan 8.360 nan 0.000 0.466 200 T N -1.391 113.018 114.554 -0.243 0.000 2.990 200 T HA 0.079 4.433 4.350 0.006 0.000 0.250 200 T C 0.859 175.311 174.700 -0.413 0.000 1.041 200 T CA -0.569 61.388 62.100 -0.240 0.000 1.010 200 T CB -0.101 68.701 68.868 -0.111 0.000 1.003 200 T HN 0.029 nan 8.240 nan 0.000 0.499 201 R N 1.918 121.949 120.500 -0.782 0.000 2.734 201 R HA 0.370 4.714 4.340 0.006 0.000 0.266 201 R C -2.650 173.393 176.300 -0.430 0.000 1.044 201 R CA -1.292 54.238 56.100 -0.950 0.000 1.128 201 R CB -1.161 28.321 30.300 -1.363 0.000 1.010 201 R HN 0.045 nan 8.270 nan 0.000 0.461 202 P HA -0.072 nan 4.420 nan 0.000 0.265 202 P C -0.767 176.441 177.300 -0.154 0.000 1.187 202 P CA 0.282 63.288 63.100 -0.156 0.000 0.766 202 P CB 0.461 32.108 31.700 -0.089 0.000 0.820 203 E N 1.998 122.124 120.200 -0.123 0.000 2.129 203 E HA 0.182 4.536 4.350 0.006 0.000 0.283 203 E C -0.133 176.406 176.600 -0.102 0.000 1.080 203 E CA 0.193 56.529 56.400 -0.106 0.000 0.867 203 E CB 0.408 30.056 29.700 -0.087 0.000 1.056 203 E HN 0.458 nan 8.360 nan 0.000 0.404 204 T N 0.149 114.636 114.554 -0.112 0.000 2.916 204 T HA 0.316 4.670 4.350 0.006 0.000 0.292 204 T C 0.964 175.598 174.700 -0.110 0.000 1.055 204 T CA -0.921 61.088 62.100 -0.151 0.000 1.009 204 T CB 2.168 70.881 68.868 -0.259 0.000 1.118 204 T HN 0.331 nan 8.240 nan 0.000 0.497 205 K N 0.101 120.448 120.400 -0.089 0.000 2.097 205 K HA 0.054 4.378 4.320 0.006 0.000 0.205 205 K C 0.191 176.882 176.600 0.151 0.000 1.050 205 K CA 0.867 57.176 56.287 0.037 0.000 0.938 205 K CB -0.105 32.452 32.500 0.094 0.000 0.718 205 K HN 0.677 nan 8.250 nan 0.000 0.442 206 F N 0.000 119.981 119.950 0.051 0.000 2.286 206 F HA 0.000 4.531 4.527 0.007 0.000 0.279 206 F CA 0.000 58.062 58.000 0.104 0.000 1.383 206 F CB 0.000 39.069 39.000 0.115 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574