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 1fzw_1_D DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 2 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 3 R N 3.564 124.085 120.500 0.036 0.000 2.294 3 R HA 0.432 4.772 4.340 -0.000 0.000 0.319 3 R C -0.472 175.853 176.300 0.041 0.000 0.984 3 R CA -0.636 55.498 56.100 0.058 0.000 0.861 3 R CB 0.805 31.171 30.300 0.109 0.000 1.104 3 R HN 0.498 nan 8.270 nan 0.000 0.451 4 K N 1.579 122.005 120.400 0.043 0.000 2.095 4 K HA 0.414 4.733 4.320 -0.000 0.000 0.252 4 K C -0.100 176.610 176.600 0.183 0.000 0.977 4 K CA -0.732 55.604 56.287 0.081 0.000 0.900 4 K CB 1.953 34.427 32.500 -0.044 0.000 1.060 4 K HN 0.730 nan 8.250 nan 0.000 0.449 5 G N 1.198 110.146 108.800 0.248 0.000 2.482 5 G HA2 0.660 4.620 3.960 -0.000 0.000 0.317 5 G HA3 0.660 4.620 3.960 -0.000 0.000 0.317 5 G C -0.827 174.111 174.900 0.063 0.000 1.241 5 G CA -0.677 44.499 45.100 0.126 0.000 0.967 5 G HN 0.435 nan 8.290 nan 0.000 0.482 6 I N 1.135 121.696 120.570 -0.016 0.000 2.465 6 I HA 0.403 4.572 4.170 -0.000 0.000 0.291 6 I C -0.558 175.497 176.117 -0.102 0.000 1.014 6 I CA -0.695 60.526 61.300 -0.133 0.000 1.093 6 I CB 2.385 40.281 38.000 -0.174 0.000 1.267 6 I HN 0.191 nan 8.210 nan 0.000 0.431 7 I N 6.342 126.823 120.570 -0.148 0.000 2.354 7 I HA 0.306 4.475 4.170 -0.000 0.000 0.292 7 I C -0.897 175.143 176.117 -0.129 0.000 0.989 7 I CA -0.760 60.477 61.300 -0.105 0.000 1.188 7 I CB 1.811 39.742 38.000 -0.115 0.000 1.342 7 I HN 0.288 nan 8.210 nan 0.000 0.457 8 L N 7.219 128.405 121.223 -0.061 0.000 2.276 8 L HA 0.618 4.958 4.340 -0.000 0.000 0.286 8 L C 0.166 177.024 176.870 -0.021 0.000 1.024 8 L CA -0.173 54.634 54.840 -0.055 0.000 0.826 8 L CB 1.076 43.121 42.059 -0.023 0.000 1.211 8 L HN 0.681 nan 8.230 nan 0.000 0.422 9 A N 4.216 127.007 122.820 -0.048 0.000 3.113 9 A HA 0.719 5.038 4.320 -0.000 0.000 0.307 9 A C 0.557 178.197 177.584 0.092 0.000 1.025 9 A CA 0.124 52.163 52.037 0.003 0.000 1.012 9 A CB -0.444 18.456 19.000 -0.166 0.000 1.085 9 A HN 0.794 nan 8.150 nan 0.000 0.519 10 G N -0.144 108.699 108.800 0.072 0.000 3.022 10 G HA2 0.638 4.598 3.960 -0.000 0.000 0.157 10 G HA3 0.638 4.598 3.960 -0.000 0.000 0.157 10 G C 0.592 175.541 174.900 0.081 0.000 1.468 10 G CA -0.299 44.850 45.100 0.083 0.000 1.058 10 G HN 1.803 nan 8.290 nan 0.000 0.581 11 G N -1.539 107.295 108.800 0.057 0.000 3.367 11 G HA2 0.273 4.233 3.960 -0.000 0.000 0.686 11 G HA3 0.273 4.233 3.960 -0.000 0.000 0.686 11 G C -0.024 174.889 174.900 0.023 0.000 1.146 11 G CA 0.196 45.320 45.100 0.040 0.000 0.913 11 G HN 1.330 nan 8.290 nan 0.000 0.554 12 S N 0.970 116.671 115.700 0.001 0.000 2.784 12 S HA 0.311 4.781 4.470 -0.000 0.000 0.322 12 S C 1.958 176.517 174.600 -0.068 0.000 1.234 12 S CA 1.384 59.568 58.200 -0.026 0.000 1.064 12 S CB 0.156 63.334 63.200 -0.035 0.000 0.787 12 S HN 1.947 nan 8.310 nan 0.000 0.506 13 G N 4.102 112.847 108.800 -0.091 0.000 2.394 13 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.214 13 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.214 13 G C 1.403 175.942 174.900 -0.601 0.000 1.176 13 G CA 1.026 46.001 45.100 -0.208 0.000 0.786 13 G HN 0.746 nan 8.290 nan 0.000 0.533 14 T N 0.691 114.863 114.554 -0.636 0.000 2.634 14 T HA -0.408 3.942 4.350 -0.000 0.000 0.256 14 T C 2.181 176.664 174.700 -0.363 0.000 1.131 14 T CA 2.151 63.920 62.100 -0.550 0.000 1.149 14 T CB -0.390 68.358 68.868 -0.200 0.000 0.849 14 T HN 0.481 nan 8.240 nan 0.000 0.457 15 R N 0.672 121.036 120.500 -0.227 0.000 2.206 15 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 15 R C 2.239 178.467 176.300 -0.120 0.000 1.117 15 R CA 2.161 58.173 56.100 -0.147 0.000 0.915 15 R CB -0.646 29.569 30.300 -0.141 0.000 0.888 15 R HN 0.449 nan 8.270 nan 0.000 0.432 16 L N 0.820 121.964 121.223 -0.131 0.000 2.610 16 L HA 0.013 4.353 4.340 -0.000 0.000 0.232 16 L C 0.319 177.326 176.870 0.229 0.000 1.149 16 L CA -0.257 54.577 54.840 -0.010 0.000 0.872 16 L CB -0.493 41.553 42.059 -0.022 0.000 0.992 16 L HN 0.296 nan 8.230 nan 0.000 0.447 17 H N 0.653 119.760 119.070 0.062 0.000 2.690 17 H HA 0.100 4.656 4.556 -0.000 0.000 0.365 17 H C -1.126 174.246 175.328 0.073 0.000 1.142 17 H CA -2.146 53.936 56.048 0.058 0.000 1.417 17 H CB 0.261 30.042 29.762 0.031 0.000 1.446 17 H HN -0.063 nan 8.280 nan 0.000 0.599 18 P HA 0.033 nan 4.420 nan 0.000 0.241 18 P C 1.026 178.363 177.300 0.061 0.000 1.191 18 P CA 0.718 63.864 63.100 0.076 0.000 0.771 18 P CB 0.156 31.867 31.700 0.018 0.000 0.929 19 A N 1.415 124.303 122.820 0.114 0.000 1.927 19 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 19 A C 1.967 179.609 177.584 0.097 0.000 1.185 19 A CA 2.625 54.717 52.037 0.093 0.000 0.639 19 A CB -1.795 17.301 19.000 0.159 0.000 0.820 19 A HN 0.417 nan 8.150 nan 0.000 0.451 20 T N -2.874 111.780 114.554 0.167 0.000 3.223 20 T HA 0.491 4.841 4.350 -0.000 0.000 0.259 20 T C 1.195 175.914 174.700 0.031 0.000 1.015 20 T CA -0.024 62.157 62.100 0.135 0.000 0.908 20 T CB -0.010 68.976 68.868 0.197 0.000 1.054 20 T HN 0.267 nan 8.240 nan 0.000 0.567 21 L N 0.259 121.404 121.223 -0.129 0.000 2.093 21 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 21 L C 2.948 179.720 176.870 -0.164 0.000 1.085 21 L CA 1.511 56.150 54.840 -0.335 0.000 0.755 21 L CB -0.432 41.453 42.059 -0.291 0.000 0.904 21 L HN 0.508 nan 8.230 nan 0.000 0.435 22 A N -0.172 122.594 122.820 -0.089 0.000 1.935 22 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 22 A C 0.625 178.179 177.584 -0.050 0.000 1.178 22 A CA 0.698 52.696 52.037 -0.064 0.000 0.640 22 A CB -0.067 18.904 19.000 -0.049 0.000 0.825 22 A HN 0.332 nan 8.150 nan 0.000 0.447 23 I N -2.307 118.245 120.570 -0.029 0.000 2.571 23 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 23 I C 0.122 176.249 176.117 0.016 0.000 1.115 23 I CA -1.382 59.905 61.300 -0.022 0.000 1.045 23 I CB 1.160 39.142 38.000 -0.030 0.000 1.238 23 I HN 0.014 nan 8.210 nan 0.000 0.424 24 S N 4.576 120.284 115.700 0.013 0.000 2.554 24 S HA -0.019 4.450 4.470 -0.000 0.000 0.290 24 S C 1.332 175.970 174.600 0.064 0.000 1.309 24 S CA 0.561 58.792 58.200 0.052 0.000 1.047 24 S CB 0.545 63.766 63.200 0.035 0.000 0.828 24 S HN 0.941 nan 8.310 nan 0.000 0.509 25 K N 2.404 122.857 120.400 0.089 0.000 2.026 25 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 25 K C 1.728 178.395 176.600 0.113 0.000 1.048 25 K CA 1.996 58.334 56.287 0.085 0.000 0.929 25 K CB -0.343 32.196 32.500 0.066 0.000 0.713 25 K HN 0.806 nan 8.250 nan 0.000 0.439 26 Q N 0.549 120.456 119.800 0.178 0.000 2.488 26 Q HA 0.038 4.378 4.340 -0.000 0.000 0.211 26 Q C 1.660 177.838 176.000 0.297 0.000 0.967 26 Q CA 0.591 56.551 55.803 0.262 0.000 0.926 26 Q CB 0.095 29.028 28.738 0.327 0.000 0.992 26 Q HN 0.338 nan 8.270 nan 0.000 0.506 27 L N -0.441 120.870 121.223 0.146 0.000 2.446 27 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 27 L C 0.364 177.252 176.870 0.030 0.000 1.116 27 L CA -0.125 54.734 54.840 0.031 0.000 0.844 27 L CB 0.014 41.994 42.059 -0.131 0.000 0.970 27 L HN 0.204 nan 8.230 nan 0.000 0.457 28 L N 1.449 122.700 121.223 0.047 0.000 2.506 28 L HA 0.072 4.412 4.340 -0.000 0.000 0.281 28 L C -1.945 174.949 176.870 0.040 0.000 1.228 28 L CA -1.648 53.213 54.840 0.035 0.000 0.850 28 L CB -0.306 41.781 42.059 0.046 0.000 1.110 28 L HN -0.154 nan 8.230 nan 0.000 0.496 29 P HA 0.064 nan 4.420 nan 0.000 0.271 29 P C -0.685 176.658 177.300 0.072 0.000 1.216 29 P CA -0.186 62.934 63.100 0.032 0.000 0.776 29 P CB 0.861 32.557 31.700 -0.006 0.000 0.881 30 V N 6.011 126.006 119.914 0.135 0.000 2.288 30 V HA 0.113 4.233 4.120 -0.000 0.000 0.266 30 V C 0.651 176.896 176.094 0.251 0.000 1.048 30 V CA 0.211 62.574 62.300 0.106 0.000 0.842 30 V CB -1.096 30.667 31.823 -0.100 0.000 1.064 30 V HN 0.690 nan 8.190 nan 0.000 0.472 31 Y N 4.433 124.765 120.300 0.052 0.000 2.783 31 Y HA -0.392 4.158 4.550 -0.000 0.000 0.474 31 Y C 1.183 177.116 175.900 0.055 0.000 1.145 31 Y CA 2.338 60.471 58.100 0.055 0.000 2.768 31 Y CB -0.943 37.559 38.460 0.070 0.000 1.125 31 Y HN 0.737 nan 8.280 nan 0.000 0.605 32 D N 1.046 121.345 120.400 -0.168 0.000 2.556 32 D HA 0.241 4.881 4.640 -0.000 0.000 0.237 32 D C -0.240 175.995 176.300 -0.109 0.000 1.296 32 D CA 0.490 54.303 54.000 -0.312 0.000 0.807 32 D CB 0.144 40.689 40.800 -0.426 0.000 1.084 32 D HN 0.734 nan 8.370 nan 0.000 0.510 33 K N -0.877 119.502 120.400 -0.036 0.000 2.578 33 K HA 0.504 4.824 4.320 -0.000 0.000 0.269 33 K C -3.486 173.029 176.600 -0.142 0.000 0.941 33 K CA -1.649 54.531 56.287 -0.179 0.000 0.847 33 K CB 1.731 34.172 32.500 -0.099 0.000 1.397 33 K HN -0.363 nan 8.250 nan 0.000 0.422 34 P HA -0.059 nan 4.420 nan 0.000 0.265 34 P C 0.516 177.877 177.300 0.101 0.000 1.187 34 P CA -0.297 62.684 63.100 -0.198 0.000 0.766 34 P CB 0.358 31.855 31.700 -0.340 0.000 0.820 35 M N 4.555 124.286 119.600 0.217 0.000 2.144 35 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 35 M C 1.561 178.118 176.300 0.428 0.000 1.067 35 M CA 1.717 57.217 55.300 0.332 0.000 1.095 35 M CB -1.236 31.480 32.600 0.195 0.000 1.365 35 M HN 0.390 nan 8.290 nan 0.000 0.406 36 I N -0.670 120.126 120.570 0.377 0.000 2.567 36 I HA -0.305 3.865 4.170 -0.000 0.000 0.257 36 I C 1.320 177.709 176.117 0.453 0.000 1.184 36 I CA 0.987 62.511 61.300 0.375 0.000 1.451 36 I CB -0.234 37.983 38.000 0.363 0.000 1.089 36 I HN 0.251 nan 8.210 nan 0.000 0.441 37 Y N 0.188 120.624 120.300 0.227 0.000 2.333 37 Y HA -0.243 4.307 4.550 -0.000 0.000 0.290 37 Y C 2.165 178.092 175.900 0.046 0.000 1.144 37 Y CA 0.979 59.138 58.100 0.097 0.000 1.228 37 Y CB -1.245 37.179 38.460 -0.059 0.000 0.985 37 Y HN 0.264 nan 8.280 nan 0.000 0.542 38 Y N 0.099 120.588 120.300 0.314 0.000 2.130 38 Y HA -0.104 4.445 4.550 -0.000 0.000 0.287 38 Y C 0.066 176.117 175.900 0.252 0.000 1.124 38 Y CA 1.215 59.464 58.100 0.250 0.000 1.118 38 Y CB -2.100 36.476 38.460 0.194 0.000 0.994 38 Y HN 0.031 nan 8.280 nan 0.000 0.497 39 P HA -0.162 nan 4.420 nan 0.000 0.218 39 P C 1.818 179.260 177.300 0.236 0.000 1.149 39 P CA 1.231 64.515 63.100 0.307 0.000 0.817 39 P CB -0.010 31.836 31.700 0.242 0.000 0.785 40 L N 1.276 122.630 121.223 0.219 0.000 2.012 40 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 40 L C 2.611 179.587 176.870 0.177 0.000 1.073 40 L CA 2.706 57.653 54.840 0.179 0.000 0.748 40 L CB -1.648 40.529 42.059 0.197 0.000 0.891 40 L HN 0.029 nan 8.230 nan 0.000 0.431 41 S N -2.308 113.495 115.700 0.172 0.000 2.423 41 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 41 S C 1.834 176.561 174.600 0.212 0.000 1.014 41 S CA 1.469 59.758 58.200 0.148 0.000 0.965 41 S CB -0.968 62.286 63.200 0.090 0.000 0.785 41 S HN 0.589 nan 8.310 nan 0.000 0.495 42 T N 3.022 117.747 114.554 0.285 0.000 2.708 42 T HA 0.106 4.456 4.350 -0.000 0.000 0.266 42 T C 1.717 176.490 174.700 0.122 0.000 1.037 42 T CA 1.548 63.834 62.100 0.309 0.000 1.146 42 T CB -0.495 68.615 68.868 0.404 0.000 0.865 42 T HN 0.345 nan 8.240 nan 0.000 0.435 43 L N 0.237 121.537 121.223 0.128 0.000 2.083 43 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 43 L C 2.681 179.651 176.870 0.165 0.000 1.083 43 L CA 1.305 56.208 54.840 0.103 0.000 0.752 43 L CB -0.596 41.517 42.059 0.090 0.000 0.899 43 L HN 0.326 nan 8.230 nan 0.000 0.433 44 M N -0.482 119.245 119.600 0.212 0.000 2.086 44 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 44 M C 2.291 178.696 176.300 0.176 0.000 1.067 44 M CA 1.797 57.287 55.300 0.317 0.000 1.116 44 M CB -0.456 32.312 32.600 0.281 0.000 1.348 44 M HN 0.201 nan 8.290 nan 0.000 0.407 45 L N -0.155 121.115 121.223 0.078 0.000 2.127 45 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 45 L C 2.509 179.379 176.870 -0.001 0.000 1.089 45 L CA 0.914 55.760 54.840 0.009 0.000 0.757 45 L CB -0.782 41.294 42.059 0.028 0.000 0.899 45 L HN 0.317 nan 8.230 nan 0.000 0.434 46 A N -0.436 122.398 122.820 0.023 0.000 2.235 46 A HA 0.264 4.584 4.320 -0.000 0.000 0.208 46 A C 1.707 179.371 177.584 0.134 0.000 1.172 46 A CA 0.719 52.785 52.037 0.048 0.000 0.786 46 A CB -0.517 18.560 19.000 0.128 0.000 0.804 46 A HN 0.532 nan 8.150 nan 0.000 0.479 47 G N -0.914 108.009 108.800 0.206 0.000 2.137 47 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.237 47 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.237 47 G C -0.001 175.107 174.900 0.347 0.000 1.002 47 G CA 0.293 45.599 45.100 0.343 0.000 0.702 47 G HN 0.482 nan 8.290 nan 0.000 0.515 48 I N -0.134 120.608 120.570 0.286 0.000 2.321 48 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 48 I C 1.430 177.564 176.117 0.029 0.000 0.998 48 I CA -0.789 60.590 61.300 0.131 0.000 1.227 48 I CB 1.363 39.430 38.000 0.112 0.000 1.368 48 I HN 0.072 nan 8.210 nan 0.000 0.466 49 R N 3.255 123.643 120.500 -0.187 0.000 2.307 49 R HA 0.137 4.477 4.340 -0.000 0.000 0.200 49 R C 0.265 176.469 176.300 -0.159 0.000 0.893 49 R CA 0.051 55.919 56.100 -0.387 0.000 1.042 49 R CB 0.593 30.450 30.300 -0.739 0.000 1.059 49 R HN 0.550 nan 8.270 nan 0.000 0.530 50 E N 1.734 121.900 120.200 -0.056 0.000 2.114 50 E HA 0.364 4.714 4.350 -0.000 0.000 0.266 50 E C -1.155 175.588 176.600 0.238 0.000 0.896 50 E CA -0.286 56.152 56.400 0.062 0.000 0.750 50 E CB 0.782 30.489 29.700 0.011 0.000 1.121 50 E HN 0.038 nan 8.360 nan 0.000 0.413 51 I N 4.442 125.117 120.570 0.175 0.000 2.619 51 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 51 I C -1.170 174.763 176.117 -0.307 0.000 1.100 51 I CA -1.144 60.171 61.300 0.026 0.000 1.043 51 I CB 1.984 39.962 38.000 -0.038 0.000 1.239 51 I HN 0.489 nan 8.210 nan 0.000 0.420 52 L N 7.216 128.024 121.223 -0.691 0.000 2.296 52 L HA 0.590 4.929 4.340 -0.000 0.000 0.286 52 L C -0.889 175.654 176.870 -0.544 0.000 1.023 52 L CA 0.004 54.309 54.840 -0.893 0.000 0.812 52 L CB 0.985 42.162 42.059 -1.469 0.000 1.223 52 L HN 0.387 nan 8.230 nan 0.000 0.421 53 I N 6.728 126.978 120.570 -0.533 0.000 2.330 53 I HA 0.356 4.525 4.170 -0.000 0.000 0.289 53 I C -0.546 175.421 176.117 -0.250 0.000 1.001 53 I CA -0.290 60.764 61.300 -0.410 0.000 1.193 53 I CB 1.115 38.818 38.000 -0.495 0.000 1.345 53 I HN 0.484 nan 8.210 nan 0.000 0.461 54 I N 5.655 126.110 120.570 -0.192 0.000 2.355 54 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 54 I C 0.207 176.301 176.117 -0.037 0.000 0.999 54 I CA 0.148 61.391 61.300 -0.096 0.000 1.163 54 I CB 1.636 39.563 38.000 -0.122 0.000 1.316 54 I HN 0.540 nan 8.210 nan 0.000 0.454 55 S N 3.450 119.187 115.700 0.062 0.000 2.900 55 S HA 0.613 5.083 4.470 -0.000 0.000 0.320 55 S C -0.096 174.578 174.600 0.124 0.000 1.130 55 S CA -0.419 57.870 58.200 0.147 0.000 0.863 55 S CB 1.588 65.010 63.200 0.369 0.000 1.295 55 S HN 0.672 nan 8.310 nan 0.000 0.596 56 T N 0.530 115.167 114.554 0.140 0.000 2.816 56 T HA 0.431 4.781 4.350 -0.000 0.000 0.282 56 T C -2.152 172.596 174.700 0.080 0.000 0.993 56 T CA -1.222 60.931 62.100 0.090 0.000 0.994 56 T CB 0.246 69.163 68.868 0.082 0.000 1.025 56 T HN 0.321 nan 8.240 nan 0.000 0.529 57 P HA -0.155 nan 4.420 nan 0.000 0.215 57 P C 1.911 179.229 177.300 0.030 0.000 1.153 57 P CA 1.104 64.227 63.100 0.039 0.000 0.853 57 P CB -0.016 31.700 31.700 0.027 0.000 0.788 58 Q N -0.738 119.079 119.800 0.028 0.000 2.187 58 Q HA -0.098 4.242 4.340 -0.000 0.000 0.199 58 Q C 1.042 177.040 176.000 -0.005 0.000 0.957 58 Q CA 1.453 57.261 55.803 0.009 0.000 0.857 58 Q CB -1.100 27.643 28.738 0.008 0.000 0.929 58 Q HN 0.297 nan 8.270 nan 0.000 0.453 59 D N 0.660 121.075 120.400 0.025 0.000 2.327 59 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 59 D C 1.653 177.975 176.300 0.036 0.000 0.989 59 D CA 0.770 54.755 54.000 -0.025 0.000 0.873 59 D CB 0.019 40.835 40.800 0.027 0.000 0.955 59 D HN 0.182 nan 8.370 nan 0.000 0.515 60 T N 1.848 116.492 114.554 0.150 0.000 2.665 60 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 60 T C -0.981 173.750 174.700 0.052 0.000 1.035 60 T CA 1.453 63.674 62.100 0.201 0.000 1.151 60 T CB -0.602 68.350 68.868 0.140 0.000 0.862 60 T HN 0.159 nan 8.240 nan 0.000 0.438 61 P HA -0.039 nan 4.420 nan 0.000 0.218 61 P C 1.306 178.536 177.300 -0.116 0.000 1.149 61 P CA 1.202 64.245 63.100 -0.094 0.000 0.817 61 P CB -0.074 31.583 31.700 -0.071 0.000 0.785 62 R N -1.127 119.292 120.500 -0.133 0.000 2.066 62 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 62 R C 2.497 178.693 176.300 -0.173 0.000 1.131 62 R CA 1.180 57.161 56.100 -0.197 0.000 0.955 62 R CB -0.924 29.201 30.300 -0.293 0.000 0.851 62 R HN 0.178 nan 8.270 nan 0.000 0.432 63 F N 1.586 121.551 119.950 0.026 0.000 2.095 63 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 63 F C 2.602 178.424 175.800 0.036 0.000 1.104 63 F CA 1.367 59.434 58.000 0.112 0.000 1.232 63 F CB -0.186 38.959 39.000 0.241 0.000 0.987 63 F HN 0.062 nan 8.300 nan 0.000 0.475 64 Q N -0.148 119.591 119.800 -0.101 0.000 2.135 64 Q HA -0.310 4.030 4.340 -0.000 0.000 0.204 64 Q C 2.119 178.028 176.000 -0.152 0.000 0.981 64 Q CA 1.788 57.338 55.803 -0.421 0.000 0.856 64 Q CB -0.470 27.848 28.738 -0.700 0.000 0.902 64 Q HN 0.556 nan 8.270 nan 0.000 0.425 65 Q N 0.575 120.314 119.800 -0.101 0.000 2.119 65 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 65 Q C 2.026 178.014 176.000 -0.021 0.000 0.972 65 Q CA 0.831 56.595 55.803 -0.066 0.000 0.847 65 Q CB 0.066 28.763 28.738 -0.069 0.000 0.903 65 Q HN 0.360 nan 8.270 nan 0.000 0.433 66 L N -0.247 120.992 121.223 0.026 0.000 2.095 66 L HA -0.010 4.330 4.340 -0.000 0.000 0.204 66 L C 1.604 178.531 176.870 0.094 0.000 1.080 66 L CA 1.592 56.484 54.840 0.087 0.000 0.759 66 L CB 0.029 42.178 42.059 0.149 0.000 0.914 66 L HN 0.263 nan 8.230 nan 0.000 0.439 67 L N -1.435 119.847 121.223 0.098 0.000 2.609 67 L HA 0.438 4.778 4.340 -0.000 0.000 0.230 67 L C 1.383 178.194 176.870 -0.098 0.000 1.087 67 L CA 0.203 55.039 54.840 -0.006 0.000 0.874 67 L CB -0.377 41.781 42.059 0.164 0.000 1.114 67 L HN 0.458 nan 8.230 nan 0.000 0.488 68 G N 2.143 110.933 108.800 -0.018 0.000 2.552 68 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.265 68 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.265 68 G C 0.190 175.125 174.900 0.059 0.000 1.234 68 G CA 0.381 45.458 45.100 -0.040 0.000 0.944 68 G HN 0.458 nan 8.290 nan 0.000 0.568 69 D N 0.308 120.712 120.400 0.006 0.000 2.349 69 D HA 0.405 5.045 4.640 -0.000 0.000 0.214 69 D C 1.803 178.096 176.300 -0.012 0.000 1.063 69 D CA 1.344 55.374 54.000 0.051 0.000 0.847 69 D CB -0.067 40.754 40.800 0.036 0.000 0.933 69 D HN 2.239 nan 8.370 nan 0.000 0.513 70 G N 0.356 109.093 108.800 -0.105 0.000 2.217 70 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.246 70 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.246 70 G C 1.321 176.170 174.900 -0.086 0.000 0.990 70 G CA 0.807 45.825 45.100 -0.136 0.000 0.627 70 G HN 0.638 nan 8.290 nan 0.000 0.522 71 S N 0.732 116.394 115.700 -0.062 0.000 2.402 71 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 71 S C 1.925 176.542 174.600 0.028 0.000 1.021 71 S CA 1.548 59.745 58.200 -0.005 0.000 0.974 71 S CB -0.308 62.891 63.200 -0.002 0.000 0.800 71 S HN 0.413 nan 8.310 nan 0.000 0.484 72 N N 0.937 119.612 118.700 -0.042 0.000 2.205 72 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 72 N C 0.356 176.038 175.510 0.287 0.000 1.015 72 N CA 1.189 54.263 53.050 0.040 0.000 0.862 72 N CB -0.389 38.043 38.487 -0.091 0.000 0.986 72 N HN 0.663 nan 8.380 nan 0.000 0.429 73 W N -0.032 121.321 121.300 0.087 0.000 3.223 73 W HA 0.489 5.149 4.660 -0.000 0.000 0.389 73 W C 1.126 177.750 176.519 0.175 0.000 1.118 73 W CA -0.343 57.077 57.345 0.124 0.000 1.902 73 W CB -1.042 28.480 29.460 0.104 0.000 1.094 73 W HN 0.061 nan 8.180 nan 0.000 0.666 74 G N 1.031 110.010 108.800 0.299 0.000 2.160 74 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 74 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 74 G C -0.114 174.805 174.900 0.032 0.000 1.008 74 G CA 0.146 45.367 45.100 0.202 0.000 0.724 74 G HN 0.226 nan 8.290 nan 0.000 0.514 75 L N -0.576 120.684 121.223 0.061 0.000 2.319 75 L HA 0.679 5.019 4.340 -0.000 0.000 0.267 75 L C -0.490 176.359 176.870 -0.035 0.000 1.011 75 L CA -1.027 53.803 54.840 -0.016 0.000 0.818 75 L CB 1.931 44.053 42.059 0.104 0.000 1.316 75 L HN 0.140 nan 8.230 nan 0.000 0.432 76 D N 2.032 122.401 120.400 -0.050 0.000 2.461 76 D HA 0.434 5.074 4.640 -0.000 0.000 0.240 76 D C -1.145 175.154 176.300 -0.001 0.000 1.094 76 D CA -0.215 53.775 54.000 -0.017 0.000 0.868 76 D CB 0.690 41.484 40.800 -0.010 0.000 1.062 76 D HN 0.246 nan 8.370 nan 0.000 0.530 77 L N 3.221 124.429 121.223 -0.026 0.000 2.282 77 L HA 0.476 4.815 4.340 -0.000 0.000 0.288 77 L C 0.467 177.253 176.870 -0.140 0.000 1.033 77 L CA -0.748 54.019 54.840 -0.122 0.000 0.807 77 L CB 1.404 43.371 42.059 -0.153 0.000 1.209 77 L HN 0.277 nan 8.230 nan 0.000 0.423 78 Q N 2.124 121.746 119.800 -0.296 0.000 2.359 78 Q HA 0.542 4.881 4.340 -0.000 0.000 0.275 78 Q C -1.570 174.098 176.000 -0.555 0.000 1.082 78 Q CA -0.795 54.879 55.803 -0.216 0.000 0.849 78 Q CB 3.073 31.756 28.738 -0.091 0.000 1.377 78 Q HN 0.370 nan 8.270 nan 0.000 0.452 79 Y N -0.714 119.537 120.300 -0.082 0.000 2.485 79 Y HA 0.742 5.292 4.550 -0.000 0.000 0.345 79 Y C -0.193 175.663 175.900 -0.073 0.000 0.998 79 Y CA -0.801 57.253 58.100 -0.077 0.000 1.059 79 Y CB 2.305 40.753 38.460 -0.020 0.000 1.234 79 Y HN 0.707 nan 8.280 nan 0.000 0.461 80 A N 0.963 123.809 122.820 0.043 0.000 2.594 80 A HA 0.856 5.176 4.320 -0.000 0.000 0.291 80 A C -1.918 175.688 177.584 0.038 0.000 1.105 80 A CA -0.776 51.274 52.037 0.022 0.000 0.694 80 A CB 1.193 20.172 19.000 -0.036 0.000 1.291 80 A HN 0.448 nan 8.150 nan 0.000 0.410 81 V N 0.887 120.822 119.914 0.034 0.000 2.513 81 V HA 0.511 4.631 4.120 -0.000 0.000 0.299 81 V C 0.010 176.115 176.094 0.020 0.000 1.035 81 V CA -0.430 61.894 62.300 0.039 0.000 0.889 81 V CB 1.561 33.410 31.823 0.042 0.000 0.988 81 V HN 0.886 nan 8.190 nan 0.000 0.440 82 Q N 5.947 125.761 119.800 0.023 0.000 2.431 82 Q HA 0.322 4.662 4.340 -0.000 0.000 0.249 82 Q C -1.616 174.398 176.000 0.023 0.000 1.025 82 Q CA -1.850 53.962 55.803 0.015 0.000 0.835 82 Q CB 1.841 30.585 28.738 0.009 0.000 1.207 82 Q HN 0.527 nan 8.270 nan 0.000 0.490 83 P HA -0.116 nan 4.420 nan 0.000 0.219 83 P C 0.038 177.350 177.300 0.020 0.000 1.146 83 P CA 0.819 63.931 63.100 0.020 0.000 0.808 83 P CB 0.436 32.146 31.700 0.016 0.000 0.779 84 S N -0.731 114.980 115.700 0.018 0.000 2.537 84 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 84 S C -3.020 171.590 174.600 0.017 0.000 1.142 84 S CA -1.600 56.610 58.200 0.017 0.000 0.870 84 S CB 1.738 64.947 63.200 0.014 0.000 1.112 84 S HN -0.215 nan 8.310 nan 0.000 0.466 85 P HA 0.363 nan 4.420 nan 0.000 0.252 85 P C -0.912 176.396 177.300 0.014 0.000 1.727 85 P CA -0.110 63.000 63.100 0.017 0.000 1.134 85 P CB -0.149 31.561 31.700 0.016 0.000 1.876 86 D N 1.739 122.147 120.400 0.014 0.000 2.559 86 D HA 0.351 4.991 4.640 -0.000 0.000 0.234 86 D C 1.009 177.319 176.300 0.016 0.000 1.226 86 D CA 0.288 54.296 54.000 0.013 0.000 0.830 86 D CB 0.386 41.193 40.800 0.011 0.000 1.028 86 D HN 0.431 nan 8.370 nan 0.000 0.492 87 G N 0.268 109.079 108.800 0.019 0.000 2.640 87 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 87 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 87 G C 0.534 175.450 174.900 0.026 0.000 1.229 87 G CA -0.875 44.240 45.100 0.025 0.000 0.796 87 G HN 0.151 nan 8.290 nan 0.000 0.654 88 L N 0.982 122.226 121.223 0.036 0.000 2.201 88 L HA 0.062 4.402 4.340 -0.000 0.000 0.212 88 L C 3.104 179.991 176.870 0.029 0.000 1.105 88 L CA 1.745 56.604 54.840 0.031 0.000 0.775 88 L CB -0.526 41.569 42.059 0.060 0.000 0.913 88 L HN 0.888 nan 8.230 nan 0.000 0.440 89 A N -0.350 122.508 122.820 0.064 0.000 2.178 89 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 89 A C 2.251 179.918 177.584 0.139 0.000 1.157 89 A CA 1.022 53.149 52.037 0.150 0.000 0.689 89 A CB -0.347 18.711 19.000 0.097 0.000 0.787 89 A HN 0.499 nan 8.150 nan 0.000 0.465 90 Q N -0.646 119.176 119.800 0.037 0.000 2.226 90 Q HA -0.131 4.208 4.340 -0.000 0.000 0.204 90 Q C 2.391 178.357 176.000 -0.057 0.000 0.975 90 Q CA 1.054 56.862 55.803 0.009 0.000 0.866 90 Q CB -0.398 28.339 28.738 -0.003 0.000 0.915 90 Q HN 0.723 nan 8.270 nan 0.000 0.440 91 A N 0.655 123.373 122.820 -0.171 0.000 1.958 91 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 91 A C 1.652 178.963 177.584 -0.456 0.000 1.178 91 A CA 1.432 53.258 52.037 -0.351 0.000 0.642 91 A CB -0.843 17.837 19.000 -0.534 0.000 0.816 91 A HN 0.361 nan 8.150 nan 0.000 0.453 92 F N -0.460 119.472 119.950 -0.030 0.000 2.558 92 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 92 F C 1.900 177.692 175.800 -0.013 0.000 1.119 92 F CA 0.739 58.722 58.000 -0.028 0.000 1.451 92 F CB -0.166 38.788 39.000 -0.077 0.000 1.091 92 F HN 0.118 nan 8.300 nan 0.000 0.563 93 L N -0.804 120.475 121.223 0.095 0.000 2.168 93 L HA -0.027 4.313 4.340 -0.000 0.000 0.203 93 L C 2.147 179.036 176.870 0.033 0.000 1.078 93 L CA 0.780 55.659 54.840 0.063 0.000 0.780 93 L CB -0.543 41.542 42.059 0.044 0.000 0.939 93 L HN 0.059 nan 8.230 nan 0.000 0.451 94 I N 0.506 121.075 120.570 -0.002 0.000 2.315 94 I HA -0.145 4.024 4.170 -0.000 0.000 0.248 94 I C 2.216 178.328 176.117 -0.008 0.000 1.117 94 I CA 1.474 62.766 61.300 -0.014 0.000 1.404 94 I CB -0.503 37.472 38.000 -0.043 0.000 1.071 94 I HN 0.247 nan 8.210 nan 0.000 0.419 95 G N -0.419 108.369 108.800 -0.020 0.000 3.141 95 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.218 95 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.218 95 G C 1.270 176.253 174.900 0.139 0.000 1.170 95 G CA -0.153 44.969 45.100 0.037 0.000 0.769 95 G HN 0.355 nan 8.290 nan 0.000 0.546 96 E N 1.431 121.697 120.200 0.110 0.000 2.065 96 E HA -0.255 4.095 4.350 -0.000 0.000 0.201 96 E C 2.691 179.353 176.600 0.103 0.000 1.016 96 E CA 1.899 58.365 56.400 0.112 0.000 0.818 96 E CB -0.015 29.732 29.700 0.078 0.000 0.749 96 E HN 0.526 nan 8.360 nan 0.000 0.453 97 S N -0.097 115.662 115.700 0.098 0.000 2.368 97 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 97 S C 1.932 176.593 174.600 0.101 0.000 1.029 97 S CA 0.906 59.154 58.200 0.079 0.000 0.988 97 S CB -0.743 62.498 63.200 0.070 0.000 0.838 97 S HN 0.446 nan 8.310 nan 0.000 0.462 98 F N 2.624 122.576 119.950 0.003 0.000 2.126 98 F HA -0.019 4.507 4.527 -0.000 0.000 0.299 98 F C 1.914 177.717 175.800 0.006 0.000 1.096 98 F CA 1.328 59.325 58.000 -0.005 0.000 1.255 98 F CB -0.386 38.602 39.000 -0.021 0.000 0.997 98 F HN 0.146 nan 8.300 nan 0.000 0.479 99 I N -0.088 120.548 120.570 0.109 0.000 2.252 99 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 99 I C 2.194 178.271 176.117 -0.066 0.000 1.102 99 I CA 0.982 62.293 61.300 0.017 0.000 1.385 99 I CB -1.309 36.793 38.000 0.170 0.000 1.064 99 I HN 0.478 nan 8.210 nan 0.000 0.414 100 G N 1.188 109.976 108.800 -0.020 0.000 2.596 100 G HA2 -0.433 3.526 3.960 -0.000 0.000 0.304 100 G HA3 -0.433 3.526 3.960 -0.000 0.000 0.304 100 G C 0.500 175.394 174.900 -0.009 0.000 1.189 100 G CA 0.773 45.857 45.100 -0.027 0.000 0.986 100 G HN 0.390 nan 8.290 nan 0.000 0.548 101 N N 2.138 120.825 118.700 -0.021 0.000 2.328 101 N HA 0.271 5.011 4.740 -0.000 0.000 0.247 101 N C -0.510 174.997 175.510 -0.004 0.000 1.165 101 N CA 0.300 53.346 53.050 -0.006 0.000 0.873 101 N CB 0.086 38.567 38.487 -0.010 0.000 1.125 101 N HN 0.466 nan 8.380 nan 0.000 0.513 102 D N -0.446 119.949 120.400 -0.009 0.000 2.442 102 D HA 0.296 4.936 4.640 -0.000 0.000 0.254 102 D C 0.440 176.765 176.300 0.041 0.000 1.069 102 D CA -0.512 53.487 54.000 -0.002 0.000 1.017 102 D CB 1.620 42.395 40.800 -0.042 0.000 1.172 102 D HN 0.004 nan 8.370 nan 0.000 0.561 103 L N 0.327 121.582 121.223 0.054 0.000 2.476 103 L HA 0.214 4.554 4.340 -0.000 0.000 0.264 103 L C 0.909 177.850 176.870 0.118 0.000 1.224 103 L CA 0.208 55.106 54.840 0.097 0.000 0.821 103 L CB 0.316 42.431 42.059 0.094 0.000 1.101 103 L HN 0.457 nan 8.230 nan 0.000 0.488 104 S N -0.347 115.455 115.700 0.169 0.000 2.671 104 S HA 0.923 5.393 4.470 -0.000 0.000 0.277 104 S C -1.070 173.596 174.600 0.110 0.000 1.165 104 S CA -0.595 57.716 58.200 0.184 0.000 0.822 104 S CB 2.138 65.517 63.200 0.298 0.000 1.150 104 S HN 0.856 nan 8.310 nan 0.000 0.479 105 A N 0.277 123.119 122.820 0.037 0.000 2.517 105 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 105 A C -1.704 175.862 177.584 -0.030 0.000 1.050 105 A CA -0.565 51.333 52.037 -0.233 0.000 0.694 105 A CB 1.431 20.041 19.000 -0.650 0.000 1.277 105 A HN 1.281 nan 8.150 nan 0.000 0.400 106 L N 2.674 123.928 121.223 0.052 0.000 2.346 106 L HA 0.895 5.235 4.340 -0.000 0.000 0.276 106 L C -1.080 175.876 176.870 0.143 0.000 1.006 106 L CA -0.591 54.344 54.840 0.159 0.000 0.817 106 L CB 1.823 44.102 42.059 0.367 0.000 1.272 106 L HN 0.932 nan 8.230 nan 0.000 0.421 107 V N 5.702 125.676 119.914 0.101 0.000 2.925 107 V HA 0.549 4.669 4.120 -0.000 0.000 0.311 107 V C -0.818 175.365 176.094 0.148 0.000 1.104 107 V CA -0.772 61.600 62.300 0.119 0.000 0.954 107 V CB 2.329 34.206 31.823 0.090 0.000 1.022 107 V HN 0.745 nan 8.190 nan 0.000 0.427 108 L N 4.966 126.305 121.223 0.193 0.000 2.349 108 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 108 L C 1.740 178.700 176.870 0.150 0.000 1.115 108 L CA 0.399 55.348 54.840 0.182 0.000 0.820 108 L CB 1.247 43.446 42.059 0.234 0.000 1.135 108 L HN 0.868 nan 8.230 nan 0.000 0.445 109 G N 0.901 109.764 108.800 0.105 0.000 2.509 109 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 109 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 109 G C 0.727 175.703 174.900 0.128 0.000 1.124 109 G CA 0.508 45.664 45.100 0.093 0.000 0.776 109 G HN 0.850 nan 8.290 nan 0.000 0.547 110 D N -0.812 119.660 120.400 0.119 0.000 2.424 110 D HA 0.023 4.662 4.640 -0.000 0.000 0.220 110 D C 0.036 176.367 176.300 0.053 0.000 1.150 110 D CA -0.553 53.498 54.000 0.084 0.000 0.831 110 D CB -0.774 40.065 40.800 0.065 0.000 0.981 110 D HN 0.119 nan 8.370 nan 0.000 0.500 111 N N 1.004 119.763 118.700 0.099 0.000 2.414 111 N HA 0.250 4.990 4.740 -0.000 0.000 0.256 111 N C -0.957 174.501 175.510 -0.085 0.000 1.029 111 N CA -0.415 52.662 53.050 0.044 0.000 0.948 111 N CB 1.701 40.285 38.487 0.162 0.000 1.102 111 N HN 0.186 nan 8.380 nan 0.000 0.496 112 L N 4.359 125.439 121.223 -0.238 0.000 2.296 112 L HA 0.441 4.781 4.340 -0.000 0.000 0.286 112 L C -1.380 175.277 176.870 -0.356 0.000 1.023 112 L CA -0.691 54.030 54.840 -0.198 0.000 0.812 112 L CB 0.483 42.371 42.059 -0.285 0.000 1.223 112 L HN 0.469 nan 8.230 nan 0.000 0.421 113 Y N 4.325 124.644 120.300 0.032 0.000 2.429 113 Y HA 0.505 5.055 4.550 -0.000 0.000 0.342 113 Y C -0.864 174.930 175.900 -0.176 0.000 1.004 113 Y CA -0.484 57.499 58.100 -0.195 0.000 1.075 113 Y CB 1.797 39.884 38.460 -0.621 0.000 1.214 113 Y HN 0.495 nan 8.280 nan 0.000 0.455 114 Y N 1.030 121.283 120.300 -0.079 0.000 2.504 114 Y HA 0.804 5.354 4.550 -0.000 0.000 0.344 114 Y C -0.412 175.579 175.900 0.153 0.000 1.023 114 Y CA -0.636 57.489 58.100 0.040 0.000 1.020 114 Y CB 2.023 40.612 38.460 0.215 0.000 1.282 114 Y HN 0.812 nan 8.280 nan 0.000 0.454 115 G N 2.611 110.936 108.800 -0.791 0.000 2.359 115 G HA2 0.151 4.111 3.960 -0.000 0.000 0.293 115 G HA3 0.151 4.111 3.960 -0.000 0.000 0.293 115 G C -2.232 172.549 174.900 -0.198 0.000 1.300 115 G CA -1.097 43.623 45.100 -0.634 0.000 0.888 115 G HN 0.992 nan 8.290 nan 0.000 0.541 116 H N 0.358 119.260 119.070 -0.280 0.000 2.690 116 H HA 0.518 5.074 4.556 -0.000 0.000 0.314 116 H C 0.389 175.776 175.328 0.099 0.000 1.069 116 H CA 1.296 57.297 56.048 -0.079 0.000 1.436 116 H CB 0.897 30.580 29.762 -0.131 0.000 1.462 116 H HN 0.669 nan 8.280 nan 0.000 0.511 117 D N 3.406 123.620 120.400 -0.310 0.000 2.835 117 D HA -0.245 4.394 4.640 -0.000 0.000 0.230 117 D C 0.361 176.686 176.300 0.043 0.000 1.130 117 D CA 0.748 54.568 54.000 -0.299 0.000 0.738 117 D CB -1.599 38.872 40.800 -0.548 0.000 1.090 117 D HN 0.504 nan 8.370 nan 0.000 0.433 118 F N 0.980 120.997 119.950 0.111 0.000 2.216 118 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 118 F C 2.329 178.116 175.800 -0.022 0.000 1.085 118 F CA 2.120 60.141 58.000 0.036 0.000 1.326 118 F CB -0.161 38.880 39.000 0.068 0.000 1.027 118 F HN 0.432 nan 8.300 nan 0.000 0.497 119 H N -1.231 117.802 119.070 -0.063 0.000 2.457 119 H HA -0.036 4.519 4.556 -0.000 0.000 0.294 119 H C 1.581 176.812 175.328 -0.162 0.000 1.064 119 H CA 1.604 57.557 56.048 -0.158 0.000 1.330 119 H CB -0.892 28.815 29.762 -0.091 0.000 1.395 119 H HN 0.290 nan 8.280 nan 0.000 0.541 120 E N 0.747 120.683 120.200 -0.440 0.000 2.086 120 E HA 0.034 4.384 4.350 -0.000 0.000 0.190 120 E C 2.393 178.865 176.600 -0.213 0.000 0.975 120 E CA 0.570 56.785 56.400 -0.309 0.000 0.813 120 E CB -0.179 29.337 29.700 -0.307 0.000 0.768 120 E HN 0.263 nan 8.360 nan 0.000 0.457 121 L N 0.627 121.741 121.223 -0.182 0.000 2.013 121 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 121 L C 1.815 178.515 176.870 -0.284 0.000 1.073 121 L CA 1.730 56.459 54.840 -0.185 0.000 0.753 121 L CB -0.315 41.590 42.059 -0.257 0.000 0.890 121 L HN 0.140 nan 8.230 nan 0.000 0.432 122 L N -0.844 120.111 121.223 -0.447 0.000 1.988 122 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 122 L C 2.660 179.310 176.870 -0.367 0.000 1.071 122 L CA 1.319 55.877 54.840 -0.469 0.000 0.744 122 L CB -1.685 40.078 42.059 -0.492 0.000 0.893 122 L HN 0.421 nan 8.230 nan 0.000 0.433 123 G N -0.584 108.065 108.800 -0.250 0.000 2.503 123 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.221 123 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.221 123 G C 1.699 176.484 174.900 -0.191 0.000 1.131 123 G CA 1.176 46.171 45.100 -0.176 0.000 0.756 123 G HN 0.350 nan 8.290 nan 0.000 0.572 124 S N 1.010 116.594 115.700 -0.194 0.000 2.378 124 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 124 S C 2.832 177.291 174.600 -0.235 0.000 1.037 124 S CA 1.595 59.694 58.200 -0.168 0.000 1.069 124 S CB -0.654 62.474 63.200 -0.121 0.000 1.006 124 S HN 0.639 nan 8.310 nan 0.000 0.423 125 A N 0.706 123.314 122.820 -0.354 0.000 1.972 125 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 125 A C 2.245 179.499 177.584 -0.549 0.000 1.169 125 A CA 1.921 53.642 52.037 -0.525 0.000 0.635 125 A CB -0.985 17.518 19.000 -0.828 0.000 0.810 125 A HN 0.485 nan 8.150 nan 0.000 0.446 126 S N -0.876 114.481 115.700 -0.573 0.000 2.419 126 S HA -0.223 4.246 4.470 -0.000 0.000 0.235 126 S C 1.848 176.407 174.600 -0.070 0.000 1.019 126 S CA 1.844 59.917 58.200 -0.212 0.000 0.982 126 S CB -0.269 62.864 63.200 -0.113 0.000 0.789 126 S HN 0.700 nan 8.310 nan 0.000 0.490 127 Q N 0.084 119.818 119.800 -0.110 0.000 2.282 127 Q HA 0.161 4.501 4.340 -0.000 0.000 0.206 127 Q C 0.132 176.100 176.000 -0.053 0.000 0.878 127 Q CA -0.186 55.581 55.803 -0.059 0.000 0.944 127 Q CB 0.471 29.172 28.738 -0.062 0.000 1.100 127 Q HN 0.584 nan 8.270 nan 0.000 0.509 128 R N -0.073 120.383 120.500 -0.073 0.000 2.221 128 R HA 0.193 4.533 4.340 -0.000 0.000 0.327 128 R C 0.105 176.394 176.300 -0.020 0.000 1.033 128 R CA -0.155 55.913 56.100 -0.053 0.000 0.887 128 R CB 0.635 30.889 30.300 -0.076 0.000 1.057 128 R HN 0.019 nan 8.270 nan 0.000 0.455 129 Q N 1.206 121.004 119.800 -0.003 0.000 2.360 129 Q HA 0.028 4.367 4.340 -0.000 0.000 0.202 129 Q C -0.160 175.858 176.000 0.030 0.000 0.915 129 Q CA 0.640 56.454 55.803 0.019 0.000 0.943 129 Q CB 1.037 29.785 28.738 0.017 0.000 1.064 129 Q HN 0.836 nan 8.270 nan 0.000 0.511 130 T N -3.079 111.488 114.554 0.022 0.000 2.876 130 T HA 0.744 5.094 4.350 -0.000 0.000 0.289 130 T C 0.315 175.042 174.700 0.045 0.000 1.014 130 T CA -0.206 61.921 62.100 0.045 0.000 0.986 130 T CB 2.168 71.059 68.868 0.038 0.000 1.021 130 T HN 0.306 nan 8.240 nan 0.000 0.458 131 G N 0.854 109.716 108.800 0.103 0.000 2.627 131 G HA2 0.434 4.394 3.960 -0.000 0.000 0.214 131 G HA3 0.434 4.394 3.960 -0.000 0.000 0.214 131 G C -0.397 174.434 174.900 -0.115 0.000 1.331 131 G CA -0.267 44.885 45.100 0.086 0.000 0.891 131 G HN 1.905 nan 8.290 nan 0.000 0.539 132 A N -1.045 121.568 122.820 -0.346 0.000 2.454 132 A HA 0.982 5.302 4.320 -0.000 0.000 0.302 132 A C -0.048 177.337 177.584 -0.331 0.000 1.079 132 A CA 0.598 52.327 52.037 -0.513 0.000 0.731 132 A CB 1.860 20.235 19.000 -1.042 0.000 1.299 132 A HN 2.007 nan 8.150 nan 0.000 0.413 133 S N -0.491 115.016 115.700 -0.323 0.000 2.536 133 S HA 0.788 5.258 4.470 -0.000 0.000 0.287 133 S C -0.459 173.908 174.600 -0.387 0.000 1.101 133 S CA -0.225 57.765 58.200 -0.351 0.000 0.950 133 S CB 1.631 64.586 63.200 -0.408 0.000 1.056 133 S HN 1.906 nan 8.310 nan 0.000 0.481 134 V N -0.791 118.803 119.914 -0.534 0.000 3.202 134 V HA 0.844 4.964 4.120 -0.000 0.000 0.306 134 V C -1.972 173.640 176.094 -0.803 0.000 1.283 134 V CA -1.081 60.935 62.300 -0.473 0.000 1.065 134 V CB 1.451 33.211 31.823 -0.105 0.000 1.079 134 V HN 0.718 nan 8.190 nan 0.000 0.448 135 F N 0.584 120.471 119.950 -0.106 0.000 2.551 135 F HA 0.931 5.458 4.527 -0.000 0.000 0.316 135 F C 0.432 176.215 175.800 -0.029 0.000 1.089 135 F CA -0.222 57.724 58.000 -0.089 0.000 0.915 135 F CB 2.275 41.166 39.000 -0.181 0.000 1.186 135 F HN 0.942 nan 8.300 nan 0.000 0.456 136 A N 2.713 125.681 122.820 0.248 0.000 2.343 136 A HA 0.744 5.064 4.320 -0.000 0.000 0.316 136 A C -2.210 175.687 177.584 0.521 0.000 1.104 136 A CA -0.642 51.601 52.037 0.344 0.000 0.768 136 A CB 0.938 20.181 19.000 0.406 0.000 1.213 136 A HN 0.761 nan 8.150 nan 0.000 0.456 137 Y N 2.164 122.696 120.300 0.386 0.000 2.421 137 Y HA 0.367 4.917 4.550 -0.000 0.000 0.339 137 Y C -0.235 175.822 175.900 0.261 0.000 0.996 137 Y CA -0.613 57.716 58.100 0.381 0.000 1.046 137 Y CB 1.379 40.025 38.460 0.311 0.000 1.226 137 Y HN 0.813 nan 8.280 nan 0.000 0.445 138 H N 5.936 124.841 119.070 -0.275 0.000 2.899 138 H HA 0.458 5.014 4.556 -0.000 0.000 0.303 138 H C -0.802 174.334 175.328 -0.320 0.000 1.042 138 H CA 0.668 56.352 56.048 -0.606 0.000 1.479 138 H CB 0.358 29.735 29.762 -0.641 0.000 1.493 138 H HN 0.620 nan 8.280 nan 0.000 0.534 139 V N 3.428 123.217 119.914 -0.208 0.000 3.074 139 V HA 0.205 4.324 4.120 -0.000 0.000 0.314 139 V C 0.956 177.037 176.094 -0.022 0.000 1.117 139 V CA -0.991 61.310 62.300 0.002 0.000 1.014 139 V CB 1.755 33.614 31.823 0.060 0.000 1.057 139 V HN 0.610 nan 8.190 nan 0.000 0.438 140 L N 1.308 122.558 121.223 0.046 0.000 2.156 140 L HA 0.201 4.541 4.340 -0.000 0.000 0.208 140 L C 1.008 177.900 176.870 0.037 0.000 1.095 140 L CA 2.094 56.959 54.840 0.042 0.000 0.770 140 L CB -0.421 41.662 42.059 0.040 0.000 0.914 140 L HN 1.038 nan 8.230 nan 0.000 0.439 141 D N -1.693 118.752 120.400 0.074 0.000 2.795 141 D HA 0.203 4.843 4.640 -0.000 0.000 0.335 141 D C -1.888 174.521 176.300 0.182 0.000 1.262 141 D CA -2.172 51.885 54.000 0.096 0.000 0.885 141 D CB -0.036 40.813 40.800 0.081 0.000 1.047 141 D HN 0.192 nan 8.370 nan 0.000 0.500 142 P HA -0.247 nan 4.420 nan 0.000 0.217 142 P C 1.293 178.721 177.300 0.213 0.000 1.148 142 P CA 1.331 64.551 63.100 0.199 0.000 0.828 142 P CB 0.286 32.033 31.700 0.079 0.000 0.783 143 E N 0.890 121.158 120.200 0.113 0.000 2.331 143 E HA -0.189 4.160 4.350 -0.000 0.000 0.199 143 E C 1.698 178.304 176.600 0.009 0.000 1.008 143 E CA 0.939 57.376 56.400 0.061 0.000 0.843 143 E CB -0.871 28.847 29.700 0.030 0.000 0.761 143 E HN 0.324 nan 8.360 nan 0.000 0.507 144 R N -0.670 119.798 120.500 -0.054 0.000 2.310 144 R HA 0.157 4.497 4.340 -0.000 0.000 0.202 144 R C -0.049 175.926 176.300 -0.542 0.000 0.933 144 R CA 0.242 56.142 56.100 -0.334 0.000 1.054 144 R CB 0.211 30.201 30.300 -0.517 0.000 0.985 144 R HN 0.176 nan 8.270 nan 0.000 0.489 145 Y N -1.790 118.572 120.300 0.104 0.000 2.669 145 Y HA 0.422 4.972 4.550 -0.000 0.000 0.335 145 Y C 0.773 176.756 175.900 0.138 0.000 1.116 145 Y CA -1.333 56.860 58.100 0.156 0.000 1.081 145 Y CB 0.855 39.452 38.460 0.228 0.000 1.297 145 Y HN -0.133 nan 8.280 nan 0.000 0.484 146 G N 0.620 109.635 108.800 0.359 0.000 2.398 146 G HA2 0.445 4.405 3.960 -0.000 0.000 0.246 146 G HA3 0.445 4.405 3.960 -0.000 0.000 0.246 146 G C -1.234 173.808 174.900 0.236 0.000 1.289 146 G CA -0.147 45.101 45.100 0.247 0.000 0.869 146 G HN 0.339 nan 8.290 nan 0.000 0.543 147 V N 2.716 122.728 119.914 0.163 0.000 2.588 147 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 147 V C -0.116 176.019 176.094 0.068 0.000 1.042 147 V CA -0.906 61.478 62.300 0.141 0.000 0.877 147 V CB 1.724 33.620 31.823 0.123 0.000 0.996 147 V HN 0.610 nan 8.190 nan 0.000 0.425 148 V N 4.557 124.495 119.914 0.040 0.000 2.398 148 V HA 0.544 4.664 4.120 -0.000 0.000 0.286 148 V C -0.093 175.859 176.094 -0.237 0.000 1.026 148 V CA -0.137 62.074 62.300 -0.150 0.000 0.868 148 V CB 1.528 33.197 31.823 -0.256 0.000 0.982 148 V HN 1.037 nan 8.190 nan 0.000 0.443 149 E N 5.506 125.545 120.200 -0.269 0.000 2.191 149 E HA 0.457 4.807 4.350 -0.000 0.000 0.278 149 E C -1.629 174.756 176.600 -0.358 0.000 0.972 149 E CA -0.548 55.756 56.400 -0.160 0.000 0.804 149 E CB 1.249 30.925 29.700 -0.039 0.000 1.110 149 E HN 0.631 nan 8.360 nan 0.000 0.394 150 F N 2.237 122.199 119.950 0.020 0.000 2.492 150 F HA 0.194 4.721 4.527 -0.000 0.000 0.327 150 F C 0.467 176.270 175.800 0.005 0.000 1.079 150 F CA -0.908 57.086 58.000 -0.009 0.000 0.967 150 F CB 1.134 40.103 39.000 -0.052 0.000 1.169 150 F HN 0.460 nan 8.300 nan 0.000 0.472 151 D N 0.549 121.056 120.400 0.178 0.000 2.377 151 D HA 0.046 4.686 4.640 -0.000 0.000 0.245 151 D C 0.700 177.059 176.300 0.099 0.000 1.196 151 D CA -0.297 53.768 54.000 0.108 0.000 0.962 151 D CB 0.532 41.373 40.800 0.067 0.000 1.127 151 D HN 0.661 nan 8.370 nan 0.000 0.471 152 Q N 0.247 120.086 119.800 0.065 0.000 2.268 152 Q HA -0.120 4.220 4.340 -0.000 0.000 0.210 152 Q C 1.760 177.778 176.000 0.030 0.000 0.988 152 Q CA 1.700 57.531 55.803 0.046 0.000 0.883 152 Q CB -0.326 28.432 28.738 0.034 0.000 0.911 152 Q HN 0.770 nan 8.270 nan 0.000 0.430 153 G N -1.258 107.562 108.800 0.032 0.000 3.088 153 G HA2 0.248 4.208 3.960 -0.000 0.000 0.212 153 G HA3 0.248 4.208 3.960 -0.000 0.000 0.212 153 G C 0.797 175.700 174.900 0.006 0.000 1.173 153 G CA 0.238 45.347 45.100 0.015 0.000 0.779 153 G HN 0.460 nan 8.290 nan 0.000 0.540 154 G N -0.120 108.692 108.800 0.020 0.000 2.143 154 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 154 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 154 G C 0.326 175.308 174.900 0.137 0.000 0.981 154 G CA 0.274 45.363 45.100 -0.019 0.000 0.665 154 G HN 0.572 nan 8.290 nan 0.000 0.528 155 K N 0.562 121.068 120.400 0.178 0.000 2.172 155 K HA 0.654 4.974 4.320 -0.000 0.000 0.276 155 K C 0.726 177.451 176.600 0.208 0.000 1.013 155 K CA 0.026 56.418 56.287 0.176 0.000 0.913 155 K CB 1.502 34.049 32.500 0.079 0.000 1.055 155 K HN 0.486 nan 8.250 nan 0.000 0.461 156 A N 3.244 126.131 122.820 0.112 0.000 2.488 156 A HA 0.148 4.468 4.320 -0.000 0.000 0.249 156 A C 0.883 178.403 177.584 -0.107 0.000 1.083 156 A CA -0.084 51.848 52.037 -0.175 0.000 0.768 156 A CB -0.530 18.328 19.000 -0.236 0.000 1.017 156 A HN 0.948 nan 8.150 nan 0.000 0.496 157 I N 0.147 120.636 120.570 -0.136 0.000 4.403 157 I HA 0.317 4.487 4.170 -0.000 0.000 0.331 157 I C 0.400 176.478 176.117 -0.065 0.000 1.327 157 I CA 0.461 61.722 61.300 -0.065 0.000 1.175 157 I CB 0.197 38.183 38.000 -0.024 0.000 1.165 157 I HN 0.578 nan 8.210 nan 0.000 0.413 158 S N 0.920 116.560 115.700 -0.099 0.000 2.567 158 S HA 0.709 5.179 4.470 -0.000 0.000 0.270 158 S C -1.353 173.205 174.600 -0.070 0.000 1.152 158 S CA -0.780 57.385 58.200 -0.058 0.000 0.835 158 S CB 1.894 65.076 63.200 -0.030 0.000 1.115 158 S HN 0.224 nan 8.310 nan 0.000 0.459 159 L N 1.275 122.481 121.223 -0.028 0.000 2.408 159 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 159 L C -0.831 176.052 176.870 0.021 0.000 0.986 159 L CA -0.569 54.270 54.840 -0.001 0.000 0.820 159 L CB 2.202 44.270 42.059 0.015 0.000 1.303 159 L HN 0.820 nan 8.230 nan 0.000 0.411 160 E N 1.663 121.886 120.200 0.039 0.000 2.275 160 E HA 0.282 4.632 4.350 -0.000 0.000 0.270 160 E C -1.423 175.218 176.600 0.069 0.000 0.882 160 E CA -0.907 55.521 56.400 0.046 0.000 0.758 160 E CB 3.024 32.748 29.700 0.040 0.000 1.195 160 E HN 0.345 nan 8.360 nan 0.000 0.419 161 E N 2.918 123.156 120.200 0.064 0.000 2.217 161 E HA 0.047 4.397 4.350 -0.000 0.000 0.279 161 E C -0.897 175.740 176.600 0.061 0.000 1.068 161 E CA -0.129 56.316 56.400 0.075 0.000 0.882 161 E CB 0.179 29.916 29.700 0.062 0.000 1.039 161 E HN 0.404 nan 8.360 nan 0.000 0.418 162 K N 3.805 124.248 120.400 0.072 0.000 3.490 162 K HA -0.156 4.164 4.320 -0.000 0.000 0.273 162 K C -2.205 174.418 176.600 0.038 0.000 0.916 162 K CA 0.606 56.919 56.287 0.044 0.000 0.718 162 K CB -1.282 31.226 32.500 0.014 0.000 1.477 162 K HN 0.540 nan 8.250 nan 0.000 0.452 163 P HA -0.012 nan 4.420 nan 0.000 0.275 163 P C 0.821 178.140 177.300 0.031 0.000 1.228 163 P CA -0.145 62.979 63.100 0.039 0.000 0.786 163 P CB 0.856 32.584 31.700 0.047 0.000 0.927 164 L N 1.330 122.567 121.223 0.023 0.000 2.093 164 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 164 L C 1.090 177.973 176.870 0.022 0.000 1.085 164 L CA 1.622 56.474 54.840 0.019 0.000 0.755 164 L CB -0.242 41.826 42.059 0.015 0.000 0.904 164 L HN 0.450 nan 8.230 nan 0.000 0.435 165 E N 0.372 120.587 120.200 0.026 0.000 2.489 165 E HA 0.239 4.589 4.350 -0.000 0.000 0.232 165 E C -2.302 174.319 176.600 0.035 0.000 0.990 165 E CA -1.934 54.483 56.400 0.028 0.000 0.768 165 E CB 0.859 30.574 29.700 0.025 0.000 1.270 165 E HN 0.058 nan 8.360 nan 0.000 0.423 166 P HA 0.036 nan 4.420 nan 0.000 0.268 166 P C 0.010 177.341 177.300 0.051 0.000 1.205 166 P CA -0.113 63.017 63.100 0.050 0.000 0.771 166 P CB 1.013 32.745 31.700 0.054 0.000 0.858 167 K N 0.280 120.715 120.400 0.057 0.000 2.426 167 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 167 K C 0.825 177.480 176.600 0.092 0.000 1.028 167 K CA 0.273 56.598 56.287 0.063 0.000 1.047 167 K CB 0.197 32.728 32.500 0.053 0.000 0.821 167 K HN 0.656 nan 8.250 nan 0.000 0.513 168 S N -1.371 114.390 115.700 0.101 0.000 2.661 168 S HA 0.257 4.727 4.470 -0.000 0.000 0.268 168 S C -0.699 173.928 174.600 0.045 0.000 1.162 168 S CA -1.035 57.246 58.200 0.135 0.000 0.817 168 S CB 0.712 64.092 63.200 0.300 0.000 1.141 168 S HN -0.061 nan 8.310 nan 0.000 0.477 169 N N 0.023 118.665 118.700 -0.097 0.000 2.276 169 N HA 0.226 4.966 4.740 -0.000 0.000 0.212 169 N C -1.425 173.752 175.510 -0.555 0.000 1.127 169 N CA 0.199 53.007 53.050 -0.403 0.000 0.834 169 N CB -0.157 37.852 38.487 -0.797 0.000 1.014 169 N HN 0.532 nan 8.380 nan 0.000 0.491 170 Y N 0.916 121.215 120.300 -0.001 0.000 2.434 170 Y HA 0.455 5.004 4.550 -0.000 0.000 0.341 170 Y C 0.519 176.501 175.900 0.136 0.000 0.965 170 Y CA -0.837 57.333 58.100 0.117 0.000 1.205 170 Y CB 0.905 39.558 38.460 0.322 0.000 1.121 170 Y HN -0.056 nan 8.280 nan 0.000 0.507 171 A N 3.082 126.039 122.820 0.229 0.000 2.304 171 A HA 0.630 4.949 4.320 -0.000 0.000 0.301 171 A C -0.587 177.110 177.584 0.189 0.000 1.132 171 A CA -0.672 51.492 52.037 0.212 0.000 0.819 171 A CB 0.469 19.529 19.000 0.100 0.000 1.094 171 A HN 0.517 nan 8.150 nan 0.000 0.492 172 V N 2.850 122.863 119.914 0.165 0.000 2.455 172 V HA 0.304 4.423 4.120 -0.000 0.000 0.273 172 V C 1.253 177.311 176.094 -0.061 0.000 1.045 172 V CA 0.196 62.556 62.300 0.100 0.000 0.976 172 V CB 0.454 32.387 31.823 0.183 0.000 0.993 172 V HN 1.125 nan 8.190 nan 0.000 0.475 173 T N 2.052 116.395 114.554 -0.351 0.000 2.732 173 T HA 0.309 4.658 4.350 -0.000 0.000 0.287 173 T C 1.105 175.522 174.700 -0.472 0.000 0.993 173 T CA 0.094 61.676 62.100 -0.862 0.000 0.966 173 T CB 1.109 69.203 68.868 -1.291 0.000 1.047 173 T HN 0.815 nan 8.240 nan 0.000 0.527 174 G N 0.015 108.625 108.800 -0.316 0.000 3.562 174 G HA2 0.442 4.402 3.960 -0.000 0.000 0.279 174 G HA3 0.442 4.402 3.960 -0.000 0.000 0.279 174 G C -0.484 174.178 174.900 -0.397 0.000 1.314 174 G CA -0.287 44.709 45.100 -0.173 0.000 1.189 174 G HN 0.624 nan 8.290 nan 0.000 0.562 175 L N 0.395 121.170 121.223 -0.747 0.000 2.409 175 L HA 0.733 5.073 4.340 -0.000 0.000 0.272 175 L C -1.828 174.714 176.870 -0.547 0.000 0.980 175 L CA -1.603 52.960 54.840 -0.462 0.000 0.826 175 L CB 1.422 43.322 42.059 -0.265 0.000 1.268 175 L HN 0.150 nan 8.230 nan 0.000 0.407 176 Y N 4.365 124.635 120.300 -0.050 0.000 2.470 176 Y HA 0.613 5.163 4.550 -0.000 0.000 0.341 176 Y C -1.113 174.486 175.900 -0.502 0.000 1.021 176 Y CA -0.726 57.246 58.100 -0.213 0.000 1.025 176 Y CB 1.830 40.192 38.460 -0.163 0.000 1.266 176 Y HN 0.358 nan 8.280 nan 0.000 0.448 177 F N 2.698 122.381 119.950 -0.444 0.000 2.467 177 F HA 0.605 5.132 4.527 -0.000 0.000 0.336 177 F C -0.895 174.548 175.800 -0.596 0.000 1.123 177 F CA -1.201 56.589 58.000 -0.350 0.000 0.964 177 F CB 1.131 40.017 39.000 -0.189 0.000 1.136 177 F HN 0.367 nan 8.300 nan 0.000 0.447 178 Y N 1.435 121.781 120.300 0.076 0.000 2.512 178 Y HA 0.336 4.886 4.550 -0.000 0.000 0.348 178 Y C -0.094 175.831 175.900 0.043 0.000 0.990 178 Y CA -1.357 56.729 58.100 -0.023 0.000 1.033 178 Y CB 1.632 40.080 38.460 -0.021 0.000 1.259 178 Y HN 0.582 nan 8.280 nan 0.000 0.461 179 D N 0.167 120.700 120.400 0.221 0.000 2.511 179 D HA 0.086 4.726 4.640 -0.000 0.000 0.276 179 D C 0.365 176.769 176.300 0.174 0.000 1.220 179 D CA -0.410 53.693 54.000 0.172 0.000 1.077 179 D CB 0.553 41.444 40.800 0.151 0.000 1.126 179 D HN 0.536 nan 8.370 nan 0.000 0.583 180 Q N -1.104 118.764 119.800 0.115 0.000 2.439 180 Q HA -0.084 4.255 4.340 -0.000 0.000 0.211 180 Q C 1.871 177.900 176.000 0.049 0.000 0.978 180 Q CA 1.199 57.047 55.803 0.076 0.000 0.897 180 Q CB -0.302 28.464 28.738 0.047 0.000 0.956 180 Q HN 0.495 nan 8.270 nan 0.000 0.483 181 Q N -0.500 119.339 119.800 0.064 0.000 2.297 181 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 181 Q C 2.028 177.970 176.000 -0.097 0.000 0.962 181 Q CA 0.799 56.586 55.803 -0.028 0.000 0.879 181 Q CB -0.045 28.638 28.738 -0.091 0.000 0.947 181 Q HN 0.299 nan 8.270 nan 0.000 0.462 182 V N 0.175 120.056 119.914 -0.055 0.000 2.287 182 V HA -0.252 3.867 4.120 -0.000 0.000 0.248 182 V C 2.064 177.956 176.094 -0.337 0.000 1.053 182 V CA 1.619 63.734 62.300 -0.308 0.000 1.027 182 V CB -0.188 31.263 31.823 -0.620 0.000 0.646 182 V HN 0.201 nan 8.190 nan 0.000 0.447 183 V N 0.392 120.212 119.914 -0.155 0.000 2.332 183 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 183 V C 2.339 178.390 176.094 -0.072 0.000 1.055 183 V CA 2.508 64.776 62.300 -0.053 0.000 1.038 183 V CB -0.771 31.076 31.823 0.040 0.000 0.651 183 V HN 0.618 nan 8.190 nan 0.000 0.450 184 D N -0.420 119.930 120.400 -0.084 0.000 2.178 184 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 184 D C 2.065 178.297 176.300 -0.114 0.000 0.974 184 D CA 1.025 54.976 54.000 -0.081 0.000 0.841 184 D CB -0.098 40.659 40.800 -0.072 0.000 0.953 184 D HN 0.396 nan 8.370 nan 0.000 0.478 185 I N 1.244 121.708 120.570 -0.177 0.000 2.179 185 I HA -0.275 3.894 4.170 -0.000 0.000 0.242 185 I C 2.423 178.443 176.117 -0.161 0.000 1.088 185 I CA 1.185 62.363 61.300 -0.204 0.000 1.357 185 I CB -0.098 37.712 38.000 -0.316 0.000 1.051 185 I HN -0.076 nan 8.210 nan 0.000 0.409 186 A N 0.327 123.043 122.820 -0.174 0.000 1.969 186 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 186 A C 2.345 179.902 177.584 -0.045 0.000 1.169 186 A CA 1.268 53.245 52.037 -0.101 0.000 0.635 186 A CB -0.539 18.430 19.000 -0.053 0.000 0.810 186 A HN 0.308 nan 8.150 nan 0.000 0.445 187 R N -0.150 120.324 120.500 -0.043 0.000 2.105 187 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 187 R C 0.300 176.583 176.300 -0.028 0.000 1.135 187 R CA 1.442 57.528 56.100 -0.023 0.000 0.967 187 R CB -0.238 30.050 30.300 -0.021 0.000 0.861 187 R HN 0.422 nan 8.270 nan 0.000 0.442 188 D N 0.380 120.753 120.400 -0.045 0.000 2.336 188 D HA 0.091 4.731 4.640 -0.000 0.000 0.228 188 D C -0.086 176.190 176.300 -0.040 0.000 1.120 188 D CA 0.333 54.307 54.000 -0.042 0.000 0.839 188 D CB 0.065 40.833 40.800 -0.053 0.000 0.932 188 D HN 0.137 nan 8.370 nan 0.000 0.509 189 L N 0.349 121.550 121.223 -0.035 0.000 2.343 189 L HA 0.370 4.710 4.340 -0.000 0.000 0.275 189 L C 0.734 177.595 176.870 -0.015 0.000 1.056 189 L CA -0.686 54.138 54.840 -0.028 0.000 0.804 189 L CB 1.329 43.371 42.059 -0.028 0.000 1.203 189 L HN -0.383 nan 8.230 nan 0.000 0.440 190 K N 1.824 122.216 120.400 -0.012 0.000 2.156 190 K HA 0.528 4.848 4.320 -0.000 0.000 0.250 190 K C -2.400 174.199 176.600 -0.002 0.000 0.955 190 K CA -1.888 54.395 56.287 -0.006 0.000 0.855 190 K CB 1.025 33.520 32.500 -0.007 0.000 1.101 190 K HN 0.252 nan 8.250 nan 0.000 0.434 191 P HA -0.100 nan 4.420 nan 0.000 0.269 191 P C -0.240 177.063 177.300 0.004 0.000 1.211 191 P CA 0.058 63.161 63.100 0.004 0.000 0.781 191 P CB 0.461 32.163 31.700 0.004 0.000 0.877 192 S N 1.647 117.351 115.700 0.006 0.000 2.707 192 S HA 0.412 4.882 4.470 -0.000 0.000 0.276 192 S C -1.680 172.924 174.600 0.006 0.000 1.179 192 S CA -0.995 57.209 58.200 0.007 0.000 0.992 192 S CB 0.412 63.618 63.200 0.011 0.000 1.030 192 S HN 0.322 nan 8.310 nan 0.000 0.554 193 P HA 0.113 nan 4.420 nan 0.000 0.242 193 P C 0.723 178.026 177.300 0.005 0.000 1.197 193 P CA 0.434 63.537 63.100 0.005 0.000 0.765 193 P CB 0.016 31.719 31.700 0.005 0.000 0.936 194 R N -0.764 119.739 120.500 0.006 0.000 2.276 194 R HA 0.190 4.530 4.340 -0.000 0.000 0.196 194 R C 1.157 177.460 176.300 0.005 0.000 0.961 194 R CA 0.733 56.836 56.100 0.005 0.000 1.024 194 R CB -0.282 30.023 30.300 0.008 0.000 0.940 194 R HN 0.197 nan 8.270 nan 0.000 0.480 195 G N 1.540 110.344 108.800 0.006 0.000 2.142 195 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 195 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 195 G C -0.404 174.501 174.900 0.008 0.000 1.015 195 G CA -0.096 45.007 45.100 0.006 0.000 0.716 195 G HN 0.218 nan 8.290 nan 0.000 0.508 196 E N -0.794 119.413 120.200 0.010 0.000 2.320 196 E HA 0.586 4.936 4.350 -0.000 0.000 0.264 196 E C -0.029 176.580 176.600 0.015 0.000 0.923 196 E CA -1.004 55.404 56.400 0.014 0.000 0.796 196 E CB 1.576 31.286 29.700 0.018 0.000 1.262 196 E HN 0.178 nan 8.360 nan 0.000 0.428 197 L N 2.371 123.605 121.223 0.018 0.000 2.282 197 L HA 0.166 4.506 4.340 -0.000 0.000 0.287 197 L C 0.172 177.056 176.870 0.025 0.000 1.075 197 L CA -0.327 54.524 54.840 0.019 0.000 0.839 197 L CB 0.322 42.395 42.059 0.023 0.000 1.219 197 L HN 0.132 nan 8.230 nan 0.000 0.434 198 E N 2.693 122.905 120.200 0.020 0.000 2.259 198 E HA 0.028 4.378 4.350 -0.000 0.000 0.281 198 E C 0.804 177.413 176.600 0.015 0.000 1.027 198 E CA -0.256 56.159 56.400 0.024 0.000 0.838 198 E CB 2.477 32.193 29.700 0.026 0.000 1.066 198 E HN 0.452 nan 8.360 nan 0.000 0.401 199 I N 2.844 123.421 120.570 0.011 0.000 2.493 199 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 199 I C 1.729 177.831 176.117 -0.024 0.000 1.160 199 I CA 1.531 62.803 61.300 -0.046 0.000 1.445 199 I CB -0.013 37.882 38.000 -0.176 0.000 1.086 199 I HN 0.405 nan 8.210 nan 0.000 0.433 200 T N 0.581 115.152 114.554 0.029 0.000 2.881 200 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 200 T C 1.459 176.182 174.700 0.038 0.000 1.068 200 T CA 1.595 63.729 62.100 0.056 0.000 1.131 200 T CB -0.332 68.581 68.868 0.075 0.000 0.871 200 T HN 0.413 nan 8.240 nan 0.000 0.479 201 D N 0.641 121.052 120.400 0.018 0.000 2.123 201 D HA -0.007 4.633 4.640 -0.000 0.000 0.200 201 D C 2.304 178.601 176.300 -0.006 0.000 0.976 201 D CA 0.572 54.574 54.000 0.004 0.000 0.831 201 D CB -0.432 40.365 40.800 -0.005 0.000 0.974 201 D HN 0.211 nan 8.370 nan 0.000 0.469 202 V N 2.015 121.915 119.914 -0.023 0.000 2.295 202 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 202 V C 2.045 178.215 176.094 0.128 0.000 1.049 202 V CA 1.509 63.785 62.300 -0.040 0.000 1.024 202 V CB -0.488 31.230 31.823 -0.175 0.000 0.648 202 V HN 0.145 nan 8.190 nan 0.000 0.447 203 N N 0.153 118.940 118.700 0.144 0.000 2.166 203 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 203 N C 1.959 177.565 175.510 0.160 0.000 1.019 203 N CA 1.404 54.576 53.050 0.203 0.000 0.856 203 N CB -0.477 38.097 38.487 0.145 0.000 0.993 203 N HN 0.460 nan 8.380 nan 0.000 0.426 204 R N 0.745 121.300 120.500 0.090 0.000 2.148 204 R HA 0.061 4.400 4.340 -0.000 0.000 0.227 204 R C 1.876 178.201 176.300 0.041 0.000 1.103 204 R CA 1.015 57.147 56.100 0.054 0.000 0.983 204 R CB -0.052 30.265 30.300 0.028 0.000 0.874 204 R HN 0.165 nan 8.270 nan 0.000 0.451 205 A N -0.107 122.727 122.820 0.022 0.000 1.930 205 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 205 A C 1.746 179.291 177.584 -0.065 0.000 1.175 205 A CA 0.981 52.983 52.037 -0.059 0.000 0.627 205 A CB -0.612 18.305 19.000 -0.139 0.000 0.815 205 A HN 0.445 nan 8.150 nan 0.000 0.443 206 Y N -1.088 119.203 120.300 -0.016 0.000 2.200 206 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 206 Y C 2.239 178.134 175.900 -0.007 0.000 1.137 206 Y CA 1.235 59.334 58.100 -0.003 0.000 1.163 206 Y CB -0.280 38.198 38.460 0.030 0.000 0.988 206 Y HN 0.320 nan 8.280 nan 0.000 0.518 207 L N 0.708 122.023 121.223 0.153 0.000 2.043 207 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 207 L C 1.823 178.714 176.870 0.036 0.000 1.075 207 L CA 1.920 56.800 54.840 0.066 0.000 0.752 207 L CB -0.599 41.479 42.059 0.032 0.000 0.891 207 L HN 0.234 nan 8.230 nan 0.000 0.432 208 E N -0.966 119.247 120.200 0.022 0.000 2.418 208 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 208 E C 1.640 178.238 176.600 -0.004 0.000 1.026 208 E CA 0.341 56.741 56.400 0.001 0.000 0.862 208 E CB 0.048 29.741 29.700 -0.012 0.000 0.799 208 E HN 0.539 nan 8.360 nan 0.000 0.518 209 R N -0.534 119.968 120.500 0.004 0.000 2.362 209 R HA 0.127 4.467 4.340 -0.000 0.000 0.227 209 R C 0.934 177.246 176.300 0.021 0.000 0.905 209 R CA 0.426 56.526 56.100 0.001 0.000 1.067 209 R CB 0.818 31.106 30.300 -0.020 0.000 1.078 209 R HN 0.121 nan 8.270 nan 0.000 0.516 210 G N 1.726 110.543 108.800 0.029 0.000 2.176 210 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 210 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 210 G C 0.341 175.266 174.900 0.040 0.000 1.024 210 G CA 0.162 45.278 45.100 0.026 0.000 0.755 210 G HN 0.435 nan 8.290 nan 0.000 0.507 211 Q N -1.368 118.480 119.800 0.080 0.000 2.157 211 Q HA 0.448 4.788 4.340 -0.000 0.000 0.229 211 Q C 0.140 176.198 176.000 0.097 0.000 0.827 211 Q CA -0.377 55.492 55.803 0.111 0.000 1.055 211 Q CB 1.020 29.874 28.738 0.192 0.000 1.157 211 Q HN 0.420 nan 8.270 nan 0.000 0.482 212 L N 0.912 122.167 121.223 0.054 0.000 2.296 212 L HA 0.435 4.774 4.340 -0.000 0.000 0.286 212 L C -0.560 176.275 176.870 -0.059 0.000 1.023 212 L CA -0.205 54.625 54.840 -0.017 0.000 0.812 212 L CB 1.942 44.010 42.059 0.016 0.000 1.223 212 L HN -0.114 nan 8.230 nan 0.000 0.421 213 S N 4.484 120.114 115.700 -0.117 0.000 2.437 213 S HA 0.703 5.173 4.470 -0.000 0.000 0.305 213 S C -0.930 173.565 174.600 -0.175 0.000 1.109 213 S CA -0.584 57.537 58.200 -0.132 0.000 1.099 213 S CB 0.963 64.066 63.200 -0.161 0.000 1.004 213 S HN 0.435 nan 8.310 nan 0.000 0.475 214 V N 5.673 125.519 119.914 -0.114 0.000 2.350 214 V HA 0.473 4.593 4.120 -0.000 0.000 0.285 214 V C -0.448 175.602 176.094 -0.073 0.000 1.014 214 V CA -0.730 61.508 62.300 -0.103 0.000 0.831 214 V CB 1.279 33.098 31.823 -0.005 0.000 1.000 214 V HN 0.804 nan 8.190 nan 0.000 0.433 215 E N 3.825 123.906 120.200 -0.199 0.000 2.231 215 E HA 0.455 4.805 4.350 -0.000 0.000 0.277 215 E C -0.435 176.209 176.600 0.073 0.000 0.999 215 E CA -0.890 55.459 56.400 -0.085 0.000 0.827 215 E CB 2.135 31.773 29.700 -0.105 0.000 1.101 215 E HN 0.295 nan 8.360 nan 0.000 0.393 216 I N 2.699 123.318 120.570 0.082 0.000 2.396 216 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 216 I C 0.649 176.909 176.117 0.238 0.000 1.056 216 I CA -0.196 61.178 61.300 0.123 0.000 1.365 216 I CB 0.061 38.061 38.000 0.000 0.000 1.407 216 I HN 0.423 nan 8.210 nan 0.000 0.509 217 M N 6.663 126.461 119.600 0.330 0.000 2.135 217 M HA 0.400 4.880 4.480 -0.000 0.000 0.345 217 M C 0.634 177.222 176.300 0.480 0.000 1.340 217 M CA -0.320 55.184 55.300 0.339 0.000 1.162 217 M CB 0.309 33.054 32.600 0.243 0.000 1.570 217 M HN 0.695 nan 8.290 nan 0.000 0.454 218 G N 4.291 113.379 108.800 0.481 0.000 2.630 218 G HA2 0.023 3.983 3.960 -0.000 0.000 0.236 218 G HA3 0.023 3.983 3.960 -0.000 0.000 0.236 218 G C 0.764 175.866 174.900 0.337 0.000 1.248 218 G CA -0.617 44.696 45.100 0.356 0.000 0.844 218 G HN 0.983 nan 8.290 nan 0.000 0.588 219 R N 0.571 121.152 120.500 0.134 0.000 2.285 219 R HA -0.018 4.321 4.340 -0.000 0.000 0.213 219 R C 1.828 178.202 176.300 0.124 0.000 1.068 219 R CA 1.083 57.211 56.100 0.046 0.000 1.004 219 R CB -0.299 29.973 30.300 -0.048 0.000 0.873 219 R HN 0.477 nan 8.270 nan 0.000 0.467 220 G N 0.195 109.050 108.800 0.093 0.000 2.744 220 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.211 220 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.211 220 G C -0.243 174.631 174.900 -0.043 0.000 1.143 220 G CA -0.157 44.942 45.100 -0.003 0.000 0.788 220 G HN 0.240 nan 8.290 nan 0.000 0.534 221 Y N 0.219 120.660 120.300 0.234 0.000 2.334 221 Y HA 0.556 5.106 4.550 -0.000 0.000 0.328 221 Y C 0.474 176.588 175.900 0.356 0.000 1.130 221 Y CA -0.905 57.334 58.100 0.231 0.000 1.163 221 Y CB 1.720 40.309 38.460 0.214 0.000 1.207 221 Y HN 0.068 nan 8.280 nan 0.000 0.471 222 A N 3.300 126.380 122.820 0.434 0.000 2.260 222 A HA 0.415 4.735 4.320 -0.000 0.000 0.314 222 A C -1.771 175.849 177.584 0.060 0.000 1.257 222 A CA -0.472 51.717 52.037 0.253 0.000 0.871 222 A CB -0.005 19.067 19.000 0.120 0.000 1.166 222 A HN 0.796 nan 8.150 nan 0.000 0.522 223 W N 5.288 126.352 121.300 -0.393 0.000 2.336 223 W HA 0.622 5.281 4.660 -0.000 0.000 0.315 223 W C -1.896 174.329 176.519 -0.490 0.000 1.016 223 W CA -1.054 55.897 57.345 -0.657 0.000 1.318 223 W CB 0.618 29.461 29.460 -1.029 0.000 1.247 223 W HN 0.517 nan 8.180 nan 0.000 0.414 224 L N 5.789 126.656 121.223 -0.594 0.000 2.334 224 L HA 0.394 4.734 4.340 -0.000 0.000 0.276 224 L C -0.287 176.196 176.870 -0.645 0.000 1.014 224 L CA -0.973 53.485 54.840 -0.637 0.000 0.815 224 L CB 1.709 43.481 42.059 -0.478 0.000 1.268 224 L HN 0.274 nan 8.230 nan 0.000 0.428 225 D N 0.562 120.624 120.400 -0.562 0.000 2.256 225 D HA 0.274 4.914 4.640 -0.000 0.000 0.240 225 D C 0.280 176.447 176.300 -0.221 0.000 1.062 225 D CA -0.312 53.477 54.000 -0.351 0.000 0.832 225 D CB 1.790 42.411 40.800 -0.299 0.000 1.135 225 D HN 0.586 nan 8.370 nan 0.000 0.484 226 T N 0.286 114.751 114.554 -0.148 0.000 3.248 226 T HA 0.363 4.713 4.350 -0.000 0.000 0.271 226 T C 1.183 175.840 174.700 -0.073 0.000 1.005 226 T CA -0.417 61.615 62.100 -0.113 0.000 0.902 226 T CB 0.418 69.224 68.868 -0.103 0.000 1.102 226 T HN 0.320 nan 8.240 nan 0.000 0.548 227 G N 1.637 110.389 108.800 -0.079 0.000 3.126 227 G HA2 0.316 4.276 3.960 -0.000 0.000 0.224 227 G HA3 0.316 4.276 3.960 -0.000 0.000 0.224 227 G C 0.562 175.391 174.900 -0.118 0.000 1.142 227 G CA 0.071 45.128 45.100 -0.071 0.000 0.759 227 G HN 0.662 nan 8.290 nan 0.000 0.550 228 T N -3.927 110.548 114.554 -0.131 0.000 2.950 228 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 228 T C 1.048 175.666 174.700 -0.136 0.000 1.035 228 T CA -0.637 61.347 62.100 -0.193 0.000 1.028 228 T CB 1.621 70.406 68.868 -0.138 0.000 1.109 228 T HN 0.064 nan 8.240 nan 0.000 0.514 229 H N 0.848 119.906 119.070 -0.021 0.000 2.321 229 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 229 H C 1.588 176.903 175.328 -0.021 0.000 1.087 229 H CA 1.896 57.935 56.048 -0.015 0.000 1.319 229 H CB -0.239 29.518 29.762 -0.008 0.000 1.379 229 H HN 0.677 nan 8.280 nan 0.000 0.501 230 D N 0.196 120.653 120.400 0.094 0.000 2.144 230 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 230 D C 2.293 178.591 176.300 -0.003 0.000 0.984 230 D CA 1.557 55.579 54.000 0.037 0.000 0.834 230 D CB -0.169 40.642 40.800 0.018 0.000 0.955 230 D HN 0.428 nan 8.370 nan 0.000 0.465 231 S N 0.247 115.928 115.700 -0.032 0.000 2.446 231 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 231 S C 1.998 176.555 174.600 -0.073 0.000 1.016 231 S CA 0.062 58.219 58.200 -0.071 0.000 0.943 231 S CB -0.295 62.842 63.200 -0.106 0.000 0.786 231 S HN 0.159 nan 8.310 nan 0.000 0.508 232 L N 1.061 122.259 121.223 -0.042 0.000 2.093 232 L HA 0.156 4.496 4.340 -0.000 0.000 0.208 232 L C 2.200 179.063 176.870 -0.013 0.000 1.085 232 L CA 1.413 56.234 54.840 -0.030 0.000 0.755 232 L CB -0.808 41.254 42.059 0.005 0.000 0.904 232 L HN 0.402 nan 8.230 nan 0.000 0.435 233 L N -0.164 121.064 121.223 0.007 0.000 2.017 233 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 233 L C 2.361 179.231 176.870 -0.001 0.000 1.073 233 L CA 1.864 56.712 54.840 0.012 0.000 0.745 233 L CB -0.843 41.227 42.059 0.019 0.000 0.894 233 L HN 0.411 nan 8.230 nan 0.000 0.432 234 E N -0.402 119.787 120.200 -0.018 0.000 2.110 234 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 234 E C 2.119 178.707 176.600 -0.019 0.000 0.988 234 E CA 1.090 57.478 56.400 -0.020 0.000 0.804 234 E CB -0.268 29.405 29.700 -0.045 0.000 0.745 234 E HN 0.679 nan 8.360 nan 0.000 0.458 235 A N 1.234 124.015 122.820 -0.065 0.000 1.898 235 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 235 A C 2.440 180.013 177.584 -0.018 0.000 1.181 235 A CA 1.545 53.528 52.037 -0.090 0.000 0.620 235 A CB -1.019 17.880 19.000 -0.168 0.000 0.819 235 A HN 0.347 nan 8.150 nan 0.000 0.442 236 G N -0.829 107.969 108.800 -0.003 0.000 2.421 236 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 236 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 236 G C 1.625 176.503 174.900 -0.036 0.000 1.171 236 G CA 1.368 46.495 45.100 0.045 0.000 0.775 236 G HN 0.523 nan 8.290 nan 0.000 0.543 237 Q N -0.223 119.560 119.800 -0.028 0.000 2.084 237 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 237 Q C 2.067 178.018 176.000 -0.083 0.000 0.978 237 Q CA 1.280 57.039 55.803 -0.072 0.000 0.844 237 Q CB -0.594 28.130 28.738 -0.023 0.000 0.898 237 Q HN 0.448 nan 8.270 nan 0.000 0.426 238 F N -0.327 119.525 119.950 -0.163 0.000 2.102 238 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 238 F C 1.630 177.292 175.800 -0.230 0.000 1.105 238 F CA 1.088 58.982 58.000 -0.178 0.000 1.239 238 F CB -0.094 38.813 39.000 -0.155 0.000 0.991 238 F HN 0.109 nan 8.300 nan 0.000 0.474 239 I N 0.556 121.108 120.570 -0.031 0.000 2.252 239 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 239 I C 2.740 178.662 176.117 -0.325 0.000 1.102 239 I CA 1.385 62.622 61.300 -0.105 0.000 1.385 239 I CB -2.143 35.920 38.000 0.104 0.000 1.064 239 I HN 0.213 nan 8.210 nan 0.000 0.414 240 A N 0.407 122.873 122.820 -0.591 0.000 1.883 240 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 240 A C 2.447 179.751 177.584 -0.466 0.000 1.186 240 A CA 2.509 53.995 52.037 -0.917 0.000 0.624 240 A CB -1.113 17.235 19.000 -1.087 0.000 0.822 240 A HN 0.402 nan 8.150 nan 0.000 0.444 241 T N 0.213 114.546 114.554 -0.367 0.000 2.821 241 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 241 T C 1.807 176.333 174.700 -0.291 0.000 1.046 241 T CA 1.418 63.343 62.100 -0.293 0.000 1.139 241 T CB -0.321 68.377 68.868 -0.284 0.000 0.871 241 T HN 0.357 nan 8.240 nan 0.000 0.454 242 L N 0.517 121.518 121.223 -0.369 0.000 2.044 242 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 242 L C 2.731 179.492 176.870 -0.182 0.000 1.075 242 L CA 1.368 56.014 54.840 -0.323 0.000 0.747 242 L CB -0.449 41.336 42.059 -0.457 0.000 0.903 242 L HN 0.288 nan 8.230 nan 0.000 0.435 243 E N -0.093 120.010 120.200 -0.162 0.000 2.106 243 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 243 E C 1.818 178.384 176.600 -0.055 0.000 0.984 243 E CA 0.912 57.264 56.400 -0.079 0.000 0.806 243 E CB -0.097 29.597 29.700 -0.011 0.000 0.750 243 E HN 0.467 nan 8.360 nan 0.000 0.458 244 N N 0.858 119.511 118.700 -0.078 0.000 2.331 244 N HA -0.113 4.626 4.740 -0.000 0.000 0.180 244 N C 1.824 177.307 175.510 -0.045 0.000 1.019 244 N CA 0.678 53.700 53.050 -0.047 0.000 0.881 244 N CB -0.058 38.395 38.487 -0.058 0.000 0.972 244 N HN 0.027 nan 8.380 nan 0.000 0.435 245 R N 1.600 122.059 120.500 -0.069 0.000 2.066 245 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 245 R C 1.819 178.105 176.300 -0.024 0.000 1.131 245 R CA 1.554 57.622 56.100 -0.053 0.000 0.955 245 R CB -0.301 29.952 30.300 -0.077 0.000 0.851 245 R HN 0.255 nan 8.270 nan 0.000 0.432 246 Q N -1.134 118.654 119.800 -0.020 0.000 2.354 246 Q HA 0.191 4.531 4.340 -0.000 0.000 0.203 246 Q C 0.753 176.772 176.000 0.032 0.000 0.933 246 Q CA 0.580 56.391 55.803 0.012 0.000 0.901 246 Q CB 0.481 29.233 28.738 0.024 0.000 1.007 246 Q HN 0.611 nan 8.270 nan 0.000 0.495 247 G N 1.373 110.188 108.800 0.024 0.000 2.258 247 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.274 247 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.274 247 G C -0.171 174.788 174.900 0.100 0.000 1.021 247 G CA 0.433 45.563 45.100 0.049 0.000 0.798 247 G HN 0.208 nan 8.290 nan 0.000 0.507 248 L N -1.417 119.841 121.223 0.059 0.000 2.333 248 L HA 0.631 4.970 4.340 -0.000 0.000 0.263 248 L C 0.361 177.148 176.870 -0.138 0.000 1.014 248 L CA -1.203 53.698 54.840 0.102 0.000 0.820 248 L CB 1.884 44.023 42.059 0.132 0.000 1.352 248 L HN -0.023 nan 8.230 nan 0.000 0.421 249 K N 0.664 120.876 120.400 -0.313 0.000 2.123 249 K HA 0.555 4.875 4.320 -0.000 0.000 0.259 249 K C -1.156 175.418 176.600 -0.044 0.000 0.960 249 K CA -0.767 55.337 56.287 -0.306 0.000 0.872 249 K CB 2.395 34.477 32.500 -0.696 0.000 1.079 249 K HN 0.179 nan 8.250 nan 0.000 0.440 250 V N 1.964 121.899 119.914 0.034 0.000 2.432 250 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 250 V C 0.346 176.485 176.094 0.075 0.000 1.043 250 V CA -0.110 62.273 62.300 0.138 0.000 0.925 250 V CB 0.698 32.663 31.823 0.236 0.000 0.985 250 V HN 1.033 nan 8.190 nan 0.000 0.466 251 A N 3.367 126.230 122.820 0.071 0.000 2.800 251 A HA -0.195 4.125 4.320 -0.000 0.000 0.292 251 A C 0.384 177.911 177.584 -0.095 0.000 1.474 251 A CA 0.535 52.556 52.037 -0.028 0.000 0.744 251 A CB -1.867 17.029 19.000 -0.173 0.000 1.044 251 A HN 1.391 nan 8.150 nan 0.000 0.489 252 C N 0.861 120.131 119.300 -0.050 0.000 2.225 252 C HA 0.645 5.105 4.460 -0.000 0.000 0.328 252 C C -0.219 174.659 174.990 -0.185 0.000 1.187 252 C CA -1.353 57.629 59.018 -0.059 0.000 1.665 252 C CB -0.033 27.680 27.740 -0.044 0.000 2.253 252 C HN 0.515 nan 8.230 nan 0.000 0.497 253 P HA -0.088 nan 4.420 nan 0.000 0.216 253 P C 1.178 178.119 177.300 -0.599 0.000 1.153 253 P CA 1.493 64.260 63.100 -0.555 0.000 0.848 253 P CB 0.228 31.308 31.700 -1.034 0.000 0.787 254 E N -0.106 119.640 120.200 -0.756 0.000 2.085 254 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 254 E C 2.046 178.525 176.600 -0.202 0.000 0.994 254 E CA 1.362 57.457 56.400 -0.510 0.000 0.801 254 E CB -0.717 28.787 29.700 -0.326 0.000 0.743 254 E HN 0.456 nan 8.360 nan 0.000 0.453 255 E N 0.683 120.789 120.200 -0.156 0.000 2.031 255 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 255 E C 2.051 178.616 176.600 -0.059 0.000 0.994 255 E CA 1.204 57.567 56.400 -0.061 0.000 0.800 255 E CB -0.167 29.524 29.700 -0.015 0.000 0.752 255 E HN 0.264 nan 8.360 nan 0.000 0.447 256 I N 1.176 121.676 120.570 -0.117 0.000 2.226 256 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 256 I C 2.622 178.584 176.117 -0.258 0.000 1.100 256 I CA 1.079 62.276 61.300 -0.171 0.000 1.374 256 I CB -0.335 37.582 38.000 -0.138 0.000 1.057 256 I HN 0.238 nan 8.210 nan 0.000 0.413 257 A N -0.047 122.683 122.820 -0.150 0.000 1.930 257 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 257 A C 2.281 179.837 177.584 -0.047 0.000 1.175 257 A CA 1.416 53.420 52.037 -0.055 0.000 0.627 257 A CB -0.900 18.214 19.000 0.189 0.000 0.815 257 A HN 0.512 nan 8.150 nan 0.000 0.443 258 Y N 0.507 120.730 120.300 -0.129 0.000 2.200 258 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 258 Y C 2.420 178.223 175.900 -0.160 0.000 1.137 258 Y CA 1.789 59.825 58.100 -0.106 0.000 1.163 258 Y CB -0.327 38.070 38.460 -0.106 0.000 0.988 258 Y HN 0.250 nan 8.280 nan 0.000 0.518 259 R N -0.327 120.022 120.500 -0.251 0.000 2.120 259 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 259 R C 1.943 178.007 176.300 -0.393 0.000 1.123 259 R CA 1.428 57.326 56.100 -0.336 0.000 0.975 259 R CB -0.142 30.021 30.300 -0.227 0.000 0.866 259 R HN 0.433 nan 8.270 nan 0.000 0.446 260 Q N 0.363 119.854 119.800 -0.515 0.000 2.403 260 Q HA 0.018 4.358 4.340 -0.000 0.000 0.203 260 Q C 0.058 175.747 176.000 -0.518 0.000 0.932 260 Q CA 0.341 55.720 55.803 -0.706 0.000 0.945 260 Q CB 0.530 28.345 28.738 -1.539 0.000 1.045 260 Q HN 0.223 nan 8.270 nan 0.000 0.511 261 K N -1.387 118.818 120.400 -0.325 0.000 3.230 261 K HA -0.172 4.148 4.320 -0.000 0.000 0.285 261 K C 0.166 176.858 176.600 0.154 0.000 1.196 261 K CA 0.567 56.791 56.287 -0.106 0.000 0.838 261 K CB -1.262 31.197 32.500 -0.069 0.000 1.262 261 K HN 0.254 nan 8.250 nan 0.000 0.492 262 W N 0.621 121.929 121.300 0.014 0.000 2.658 262 W HA 0.230 4.890 4.660 -0.000 0.000 0.263 262 W C 1.223 177.789 176.519 0.079 0.000 1.274 262 W CA 0.491 57.865 57.345 0.049 0.000 1.343 262 W CB -0.126 29.373 29.460 0.065 0.000 1.106 262 W HN 0.265 nan 8.180 nan 0.000 0.615 263 I N -0.712 120.044 120.570 0.310 0.000 2.828 263 I HA 0.476 4.646 4.170 -0.000 0.000 0.302 263 I C -0.447 175.820 176.117 0.250 0.000 1.101 263 I CA -1.186 60.269 61.300 0.259 0.000 1.031 263 I CB 2.154 40.320 38.000 0.276 0.000 1.231 263 I HN -0.260 nan 8.210 nan 0.000 0.427 264 D N 4.034 124.565 120.400 0.218 0.000 2.478 264 D HA 0.548 5.188 4.640 -0.000 0.000 0.263 264 D C 1.123 177.590 176.300 0.279 0.000 1.153 264 D CA -0.293 53.849 54.000 0.236 0.000 1.038 264 D CB 1.316 42.201 40.800 0.141 0.000 1.120 264 D HN 0.686 nan 8.370 nan 0.000 0.564 265 A N 0.080 123.078 122.820 0.296 0.000 1.917 265 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 265 A C 2.165 179.764 177.584 0.025 0.000 1.182 265 A CA 2.616 54.732 52.037 0.132 0.000 0.633 265 A CB -1.502 17.579 19.000 0.135 0.000 0.819 265 A HN 0.701 nan 8.150 nan 0.000 0.448 266 A N -0.840 122.014 122.820 0.056 0.000 1.930 266 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 266 A C 2.108 179.715 177.584 0.038 0.000 1.175 266 A CA 1.579 53.637 52.037 0.035 0.000 0.627 266 A CB -0.515 18.510 19.000 0.042 0.000 0.815 266 A HN 0.680 nan 8.150 nan 0.000 0.443 267 Q N -1.072 118.767 119.800 0.066 0.000 2.079 267 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 267 Q C 2.067 178.104 176.000 0.061 0.000 0.974 267 Q CA 1.348 57.200 55.803 0.081 0.000 0.840 267 Q CB -0.333 28.478 28.738 0.123 0.000 0.898 267 Q HN 0.577 nan 8.270 nan 0.000 0.430 268 L N 1.241 122.466 121.223 0.004 0.000 2.056 268 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 268 L C 2.160 178.984 176.870 -0.077 0.000 1.078 268 L CA 1.927 56.716 54.840 -0.086 0.000 0.749 268 L CB -0.486 41.368 42.059 -0.341 0.000 0.901 268 L HN 0.179 nan 8.230 nan 0.000 0.433 269 E N -0.339 119.814 120.200 -0.078 0.000 2.097 269 E HA -0.321 4.029 4.350 -0.000 0.000 0.196 269 E C 2.280 178.877 176.600 -0.004 0.000 1.000 269 E CA 1.733 58.104 56.400 -0.049 0.000 0.804 269 E CB -0.198 29.479 29.700 -0.039 0.000 0.740 269 E HN 0.508 nan 8.360 nan 0.000 0.454 270 K N 0.257 120.668 120.400 0.019 0.000 2.097 270 K HA -0.148 4.171 4.320 -0.000 0.000 0.206 270 K C 2.168 178.808 176.600 0.067 0.000 1.049 270 K CA 1.165 57.477 56.287 0.043 0.000 0.933 270 K CB -0.079 32.452 32.500 0.051 0.000 0.717 270 K HN 0.225 nan 8.250 nan 0.000 0.442 271 L N 0.230 121.505 121.223 0.086 0.000 2.093 271 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 271 L C 2.592 179.535 176.870 0.122 0.000 1.085 271 L CA 1.138 56.060 54.840 0.137 0.000 0.755 271 L CB -0.504 41.662 42.059 0.178 0.000 0.904 271 L HN 0.251 nan 8.230 nan 0.000 0.435 272 A N 0.027 122.888 122.820 0.068 0.000 1.968 272 A HA -0.033 4.286 4.320 -0.000 0.000 0.217 272 A C 2.560 180.181 177.584 0.062 0.000 1.169 272 A CA 1.250 53.324 52.037 0.061 0.000 0.638 272 A CB -0.509 18.491 19.000 -0.001 0.000 0.812 272 A HN 0.357 nan 8.150 nan 0.000 0.446 273 A N 1.127 123.976 122.820 0.048 0.000 1.870 273 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 273 A C 0.455 178.068 177.584 0.049 0.000 1.286 273 A CA 2.258 54.320 52.037 0.041 0.000 0.682 273 A CB -2.040 16.982 19.000 0.036 0.000 0.844 273 A HN 0.485 nan 8.150 nan 0.000 0.460 274 P HA -0.111 nan 4.420 nan 0.000 0.219 274 P C 0.963 178.300 177.300 0.062 0.000 1.146 274 P CA 1.125 64.258 63.100 0.055 0.000 0.808 274 P CB -0.213 31.523 31.700 0.060 0.000 0.779 275 L N -1.427 119.848 121.223 0.087 0.000 2.611 275 L HA 0.257 4.597 4.340 -0.000 0.000 0.229 275 L C 2.420 179.344 176.870 0.091 0.000 1.137 275 L CA 0.096 54.996 54.840 0.101 0.000 0.901 275 L CB -0.731 41.431 42.059 0.171 0.000 1.098 275 L HN -0.135 nan 8.230 nan 0.000 0.456 276 A N 0.308 123.168 122.820 0.066 0.000 1.978 276 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 276 A C 2.124 179.736 177.584 0.047 0.000 1.170 276 A CA 1.409 53.477 52.037 0.051 0.000 0.636 276 A CB -0.184 18.837 19.000 0.035 0.000 0.810 276 A HN 0.179 nan 8.150 nan 0.000 0.448 277 K N 0.388 120.815 120.400 0.043 0.000 2.555 277 K HA -0.019 4.301 4.320 -0.000 0.000 0.193 277 K C 0.025 176.649 176.600 0.040 0.000 1.032 277 K CA 0.772 57.080 56.287 0.035 0.000 1.004 277 K CB -0.669 31.847 32.500 0.026 0.000 0.804 277 K HN 0.921 nan 8.250 nan 0.000 0.496 278 N N -3.365 115.370 118.700 0.058 0.000 3.102 278 N HA 0.257 4.997 4.740 -0.000 0.000 0.299 278 N C 1.075 176.639 175.510 0.091 0.000 1.482 278 N CA -0.425 52.662 53.050 0.062 0.000 0.785 278 N CB 0.096 38.615 38.487 0.055 0.000 1.680 278 N HN -0.206 nan 8.380 nan 0.000 0.594 279 G N -1.281 107.574 108.800 0.091 0.000 2.443 279 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.219 279 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.219 279 G C 0.790 175.784 174.900 0.157 0.000 1.131 279 G CA 0.586 45.745 45.100 0.100 0.000 0.775 279 G HN 0.568 nan 8.290 nan 0.000 0.547 280 Y N 1.467 121.794 120.300 0.045 0.000 2.220 280 Y HA 0.065 4.615 4.550 -0.000 0.000 0.291 280 Y C 2.820 178.794 175.900 0.122 0.000 1.129 280 Y CA 1.439 59.587 58.100 0.079 0.000 1.161 280 Y CB -0.202 38.289 38.460 0.052 0.000 0.997 280 Y HN 0.152 nan 8.280 nan 0.000 0.522 281 G N -0.720 108.250 108.800 0.284 0.000 2.422 281 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 281 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 281 G C 1.398 176.352 174.900 0.090 0.000 1.146 281 G CA 0.849 46.052 45.100 0.172 0.000 0.769 281 G HN 0.407 nan 8.290 nan 0.000 0.547 282 Q N -1.103 118.753 119.800 0.095 0.000 2.124 282 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 282 Q C 2.132 178.159 176.000 0.045 0.000 0.977 282 Q CA 1.298 57.136 55.803 0.058 0.000 0.850 282 Q CB -0.322 28.455 28.738 0.064 0.000 0.901 282 Q HN 0.637 nan 8.270 nan 0.000 0.429 283 Y N 0.838 121.091 120.300 -0.078 0.000 2.114 283 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 283 Y C 1.674 177.477 175.900 -0.161 0.000 1.143 283 Y CA 1.539 59.557 58.100 -0.137 0.000 1.135 283 Y CB -0.232 38.094 38.460 -0.222 0.000 0.980 283 Y HN 0.026 nan 8.280 nan 0.000 0.499 284 L N 0.176 121.280 121.223 -0.200 0.000 1.990 284 L HA -0.311 4.029 4.340 -0.000 0.000 0.213 284 L C 2.468 179.177 176.870 -0.267 0.000 1.072 284 L CA 2.062 56.743 54.840 -0.266 0.000 0.755 284 L CB -0.751 41.243 42.059 -0.108 0.000 0.889 284 L HN 0.210 nan 8.230 nan 0.000 0.432 285 K N -0.153 120.150 120.400 -0.161 0.000 2.074 285 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 285 K C 2.229 178.722 176.600 -0.178 0.000 1.048 285 K CA 1.608 57.809 56.287 -0.144 0.000 0.926 285 K CB -0.310 32.145 32.500 -0.076 0.000 0.713 285 K HN 0.245 nan 8.250 nan 0.000 0.444 286 R N 1.379 121.760 120.500 -0.198 0.000 2.148 286 R HA -0.061 4.279 4.340 -0.000 0.000 0.227 286 R C 2.072 178.227 176.300 -0.242 0.000 1.103 286 R CA 0.781 56.767 56.100 -0.189 0.000 0.983 286 R CB -0.115 30.090 30.300 -0.157 0.000 0.874 286 R HN 0.179 nan 8.270 nan 0.000 0.451 287 L N 0.783 121.792 121.223 -0.358 0.000 2.362 287 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 287 L C 2.049 178.784 176.870 -0.224 0.000 1.134 287 L CA 0.673 55.317 54.840 -0.327 0.000 0.807 287 L CB -0.151 41.649 42.059 -0.432 0.000 0.927 287 L HN 0.305 nan 8.230 nan 0.000 0.447 288 L N -0.672 120.401 121.223 -0.251 0.000 2.156 288 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 288 L C 2.253 179.076 176.870 -0.078 0.000 1.095 288 L CA 1.706 56.435 54.840 -0.183 0.000 0.770 288 L CB -0.475 41.478 42.059 -0.177 0.000 0.914 288 L HN 0.395 nan 8.230 nan 0.000 0.439 289 T N -5.151 109.349 114.554 -0.091 0.000 3.040 289 T HA 0.122 4.472 4.350 -0.000 0.000 0.266 289 T C 0.444 175.105 174.700 -0.064 0.000 1.005 289 T CA -0.365 61.699 62.100 -0.061 0.000 0.906 289 T CB 0.306 69.141 68.868 -0.055 0.000 1.082 289 T HN 0.134 nan 8.240 nan 0.000 0.531 290 E N 1.585 121.733 120.200 -0.087 0.000 2.166 290 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 290 E C -1.022 175.500 176.600 -0.128 0.000 0.941 290 E CA -0.506 55.836 56.400 -0.098 0.000 0.784 290 E CB 1.262 30.897 29.700 -0.109 0.000 1.115 290 E HN 0.089 nan 8.360 nan 0.000 0.399 291 T N 3.091 117.545 114.554 -0.165 0.000 2.749 291 T HA 0.274 4.623 4.350 -0.000 0.000 0.295 291 T C -0.580 173.852 174.700 -0.446 0.000 0.936 291 T CA -0.376 61.553 62.100 -0.285 0.000 1.060 291 T CB 0.731 69.427 68.868 -0.287 0.000 0.904 291 T HN 0.174 nan 8.240 nan 0.000 0.500 292 V N 5.098 124.759 119.914 -0.421 0.000 2.444 292 V HA 0.390 4.509 4.120 -0.000 0.000 0.294 292 V C -0.688 175.204 176.094 -0.338 0.000 1.022 292 V CA -1.064 61.032 62.300 -0.340 0.000 0.850 292 V CB 0.745 32.487 31.823 -0.136 0.000 0.992 292 V HN 0.805 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.307 120.300 0.011 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.109 58.100 0.014 0.000 1.940 293 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758