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 1fq7_1_A DATA FIRST_RESID 0 DATA SEQUENCE GGHDVPLTNY LNAQYYTDIT LGTPPQNFKV ILDTGSSNLW VPSNEcGSLA DATA SEQUENCE cFLHSKYDHE ASSSYKANGT EFAIQYGTGS LEGYISQDTL SIGDLTIPKQ DATA SEQUENCE DFAEATSEPG LTFAFGKFDG ILGLGYDTIS VDKVVPPFYN AIQQDLLDEK DATA SEQUENCE RFAFYLGDTT ENGGEATFGG IDESKFKGDI TWLPVRRKAY WEVKFEGIGL DATA SEQUENCE GDEYAELESH GXAAIDTGTS LITLPSGLAE MINAEIGAKK GWTGQYTLDc DATA SEQUENCE NTRDNLPDLI FNFNGYNFTI GPYDYTLEVS GScISAITPM DFPEPVGPLA DATA SEQUENCE IVGDAFLRKY YSIYDIGNNA VGLAKAI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.964 174.900 0.107 0.000 0.946 0 G CA 0.000 45.132 45.100 0.053 0.000 0.502 1 G N -0.071 108.775 108.800 0.077 0.000 2.636 1 G HA2 0.483 4.443 3.960 -0.001 0.000 0.246 1 G HA3 0.483 4.443 3.960 -0.001 0.000 0.246 1 G C -0.762 174.170 174.900 0.055 0.000 1.216 1 G CA -0.316 44.866 45.100 0.136 0.000 0.854 1 G HN 0.546 nan 8.290 nan 0.000 0.572 2 H N 0.105 119.244 119.070 0.116 0.000 2.991 2 H HA 0.232 4.787 4.556 -0.001 0.000 0.304 2 H C -0.674 174.738 175.328 0.138 0.000 1.040 2 H CA -0.643 55.482 56.048 0.128 0.000 1.410 2 H CB 0.804 30.669 29.762 0.173 0.000 1.529 2 H HN 0.384 nan 8.280 nan 0.000 0.509 3 D N 2.210 122.692 120.400 0.137 0.000 2.362 3 D HA 0.317 4.956 4.640 -0.001 0.000 0.242 3 D C -0.081 176.292 176.300 0.122 0.000 1.132 3 D CA -0.139 53.918 54.000 0.096 0.000 0.907 3 D CB 1.952 42.777 40.800 0.040 0.000 1.195 3 D HN 0.143 nan 8.370 nan 0.000 0.429 4 V N 1.196 121.163 119.914 0.088 0.000 2.737 4 V HA 0.288 4.407 4.120 -0.001 0.000 0.298 4 V C -2.637 173.493 176.094 0.061 0.000 1.163 4 V CA -1.350 61.008 62.300 0.097 0.000 0.925 4 V CB 2.432 34.352 31.823 0.162 0.000 1.037 4 V HN 0.464 nan 8.190 nan 0.000 0.433 5 P HA 0.521 nan 4.420 nan 0.000 0.290 5 P C -0.946 176.411 177.300 0.095 0.000 1.275 5 P CA -0.490 62.655 63.100 0.076 0.000 0.841 5 P CB 2.146 33.887 31.700 0.068 0.000 1.042 6 L N 1.960 123.253 121.223 0.115 0.000 2.326 6 L HA 0.306 4.645 4.340 -0.001 0.000 0.278 6 L C 0.865 177.787 176.870 0.085 0.000 1.092 6 L CA 0.041 54.964 54.840 0.139 0.000 0.810 6 L CB 0.992 43.175 42.059 0.207 0.000 1.153 6 L HN 0.325 nan 8.230 nan 0.000 0.439 7 T N 2.618 117.144 114.554 -0.046 0.000 2.829 7 T HA 0.270 4.620 4.350 -0.001 0.000 0.282 7 T C -0.248 174.209 174.700 -0.404 0.000 0.990 7 T CA -0.505 61.439 62.100 -0.260 0.000 1.028 7 T CB 1.095 69.636 68.868 -0.546 0.000 0.951 7 T HN 0.467 nan 8.240 nan 0.000 0.460 8 N N 1.864 120.393 118.700 -0.284 0.000 2.314 8 N HA 0.307 5.046 4.740 -0.001 0.000 0.304 8 N C -1.927 173.431 175.510 -0.255 0.000 1.073 8 N CA -0.721 52.070 53.050 -0.432 0.000 0.822 8 N CB 1.227 39.502 38.487 -0.353 0.000 1.280 8 N HN 0.613 nan 8.380 nan 0.000 0.489 9 Y N 4.975 125.053 120.300 -0.371 0.000 2.332 9 Y HA 0.375 4.925 4.550 -0.001 0.000 0.326 9 Y C 0.392 176.215 175.900 -0.128 0.000 0.978 9 Y CA -0.756 57.270 58.100 -0.123 0.000 1.205 9 Y CB 0.348 38.857 38.460 0.081 0.000 1.131 9 Y HN 0.603 nan 8.280 nan 0.000 0.462 10 L N 4.965 125.889 121.223 -0.498 0.000 3.976 10 L HA -0.471 3.868 4.340 -0.001 0.000 0.418 10 L C 0.356 177.069 176.870 -0.262 0.000 1.177 10 L CA 0.947 55.532 54.840 -0.426 0.000 0.968 10 L CB -1.690 40.024 42.059 -0.575 0.000 1.933 10 L HN 0.874 nan 8.230 nan 0.000 0.976 11 N N -2.808 115.717 118.700 -0.292 0.000 2.778 11 N HA -0.260 4.480 4.740 -0.001 0.000 0.249 11 N C 0.930 176.377 175.510 -0.106 0.000 1.069 11 N CA 1.555 54.490 53.050 -0.191 0.000 0.831 11 N CB -0.899 37.552 38.487 -0.060 0.000 1.142 11 N HN 0.782 nan 8.380 nan 0.000 0.573 12 A N -0.824 121.907 122.820 -0.147 0.000 2.026 12 A HA 0.227 4.547 4.320 -0.001 0.000 0.201 12 A C 0.542 178.148 177.584 0.037 0.000 1.318 12 A CA 0.429 52.460 52.037 -0.010 0.000 0.857 12 A CB 0.436 19.445 19.000 0.016 0.000 0.939 12 A HN 0.253 nan 8.150 nan 0.000 0.476 13 Q N -0.834 118.960 119.800 -0.010 0.000 2.340 13 Q HA 0.589 4.929 4.340 -0.001 0.000 0.268 13 Q C -2.080 173.846 176.000 -0.123 0.000 1.031 13 Q CA -0.357 55.497 55.803 0.084 0.000 0.804 13 Q CB 2.059 30.996 28.738 0.331 0.000 1.286 13 Q HN 0.475 nan 8.270 nan 0.000 0.448 14 Y N 2.152 122.482 120.300 0.050 0.000 2.426 14 Y HA 0.297 4.846 4.550 -0.001 0.000 0.325 14 Y C -0.962 174.974 175.900 0.059 0.000 0.989 14 Y CA -1.033 57.058 58.100 -0.015 0.000 1.284 14 Y CB 0.663 39.119 38.460 -0.006 0.000 1.104 14 Y HN 0.527 nan 8.280 nan 0.000 0.481 15 Y N -0.442 119.969 120.300 0.186 0.000 2.488 15 Y HA 0.901 5.450 4.550 -0.001 0.000 0.325 15 Y C 0.149 176.136 175.900 0.144 0.000 1.204 15 Y CA -1.219 56.965 58.100 0.141 0.000 1.229 15 Y CB 1.220 39.762 38.460 0.137 0.000 1.274 15 Y HN 0.382 nan 8.280 nan 0.000 0.493 16 T N -0.453 114.296 114.554 0.326 0.000 2.804 16 T HA 0.330 4.679 4.350 -0.001 0.000 0.290 16 T C -1.836 172.988 174.700 0.207 0.000 1.099 16 T CA -0.735 61.502 62.100 0.229 0.000 1.011 16 T CB 1.260 70.227 68.868 0.165 0.000 1.291 16 T HN 0.702 nan 8.240 nan 0.000 0.523 17 D N 2.126 122.617 120.400 0.152 0.000 2.453 17 D HA 0.444 5.083 4.640 -0.001 0.000 0.238 17 D C -0.089 176.262 176.300 0.086 0.000 1.088 17 D CA -0.207 53.867 54.000 0.123 0.000 0.854 17 D CB 0.621 41.488 40.800 0.112 0.000 1.076 17 D HN 0.545 nan 8.370 nan 0.000 0.533 18 I N -0.891 119.722 120.570 0.071 0.000 2.947 18 I HA 0.682 4.851 4.170 -0.001 0.000 0.314 18 I C 0.187 176.344 176.117 0.067 0.000 1.028 18 I CA -0.717 60.594 61.300 0.019 0.000 1.077 18 I CB 2.187 40.143 38.000 -0.073 0.000 1.274 18 I HN 0.117 nan 8.210 nan 0.000 0.485 19 T N 2.617 117.185 114.554 0.024 0.000 2.908 19 T HA 0.701 5.050 4.350 -0.001 0.000 0.290 19 T C -0.961 173.726 174.700 -0.022 0.000 1.034 19 T CA -0.666 61.479 62.100 0.075 0.000 1.010 19 T CB 1.667 70.587 68.868 0.086 0.000 1.068 19 T HN 0.662 nan 8.240 nan 0.000 0.481 20 L N 2.023 123.281 121.223 0.059 0.000 2.388 20 L HA 0.727 5.066 4.340 -0.001 0.000 0.264 20 L C 0.508 177.480 176.870 0.169 0.000 0.998 20 L CA -0.281 54.513 54.840 -0.075 0.000 0.817 20 L CB 1.783 43.575 42.059 -0.445 0.000 1.338 20 L HN 1.336 nan 8.230 nan 0.000 0.414 21 G N 1.416 110.331 108.800 0.191 0.000 2.733 21 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.686 21 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.686 21 G C -0.628 174.375 174.900 0.171 0.000 1.373 21 G CA -0.443 44.824 45.100 0.278 0.000 0.838 21 G HN 0.603 nan 8.290 nan 0.000 0.588 22 T N 2.695 117.343 114.554 0.157 0.000 3.008 22 T HA 0.660 5.010 4.350 -0.001 0.000 0.328 22 T C -2.509 172.245 174.700 0.091 0.000 1.020 22 T CA -0.794 61.369 62.100 0.106 0.000 1.043 22 T CB 2.714 71.640 68.868 0.098 0.000 1.010 22 T HN 0.670 nan 8.240 nan 0.000 0.466 23 P HA 0.461 nan 4.420 nan 0.000 0.278 23 P C -2.750 174.599 177.300 0.083 0.000 1.258 23 P CA -2.020 61.119 63.100 0.066 0.000 0.811 23 P CB -0.339 31.387 31.700 0.044 0.000 1.063 24 P HA -0.080 nan 4.420 nan 0.000 0.273 24 P C -0.612 176.747 177.300 0.097 0.000 1.193 24 P CA 0.989 64.142 63.100 0.089 0.000 0.777 24 P CB 0.018 31.753 31.700 0.058 0.000 0.803 25 Q N 0.967 120.851 119.800 0.140 0.000 2.709 25 Q HA 0.200 4.540 4.340 -0.001 0.000 0.232 25 Q C -0.861 175.211 176.000 0.120 0.000 0.856 25 Q CA -0.665 55.208 55.803 0.118 0.000 0.788 25 Q CB 0.709 29.646 28.738 0.332 0.000 1.386 25 Q HN 0.438 nan 8.270 nan 0.000 0.453 26 N N 1.429 120.096 118.700 -0.056 0.000 2.467 26 N HA 0.624 5.363 4.740 -0.001 0.000 0.262 26 N C -0.932 174.465 175.510 -0.188 0.000 1.234 26 N CA 0.139 53.204 53.050 0.024 0.000 0.952 26 N CB 0.631 39.119 38.487 0.003 0.000 1.158 26 N HN 0.167 nan 8.380 nan 0.000 0.463 27 F N -1.743 118.190 119.950 -0.028 0.000 2.650 27 F HA 0.342 4.869 4.527 -0.001 0.000 0.310 27 F C -0.406 175.369 175.800 -0.042 0.000 1.112 27 F CA -1.067 56.909 58.000 -0.041 0.000 0.986 27 F CB 1.577 40.535 39.000 -0.071 0.000 1.285 27 F HN 0.184 nan 8.300 nan 0.000 0.440 28 K N 2.994 123.464 120.400 0.116 0.000 2.273 28 K HA 0.576 4.896 4.320 -0.001 0.000 0.287 28 K C -0.572 176.068 176.600 0.065 0.000 1.089 28 K CA -0.482 55.848 56.287 0.073 0.000 0.909 28 K CB 1.260 33.700 32.500 -0.101 0.000 1.123 28 K HN 0.512 nan 8.250 nan 0.000 0.473 29 V N 0.795 120.755 119.914 0.076 0.000 2.715 29 V HA 0.527 4.646 4.120 -0.001 0.000 0.310 29 V C -0.072 176.043 176.094 0.035 0.000 1.054 29 V CA -1.169 61.124 62.300 -0.012 0.000 0.928 29 V CB 1.406 33.155 31.823 -0.123 0.000 1.007 29 V HN 0.570 nan 8.190 nan 0.000 0.437 30 I N 3.959 124.488 120.570 -0.069 0.000 2.352 30 I HA 0.276 4.446 4.170 -0.001 0.000 0.290 30 I C 0.039 176.136 176.117 -0.034 0.000 1.036 30 I CA -0.219 61.041 61.300 -0.066 0.000 1.336 30 I CB 1.112 38.929 38.000 -0.304 0.000 1.407 30 I HN 0.543 nan 8.210 nan 0.000 0.497 31 L N 6.555 127.827 121.223 0.083 0.000 2.407 31 L HA 0.146 4.486 4.340 -0.001 0.000 0.282 31 L C -0.214 176.665 176.870 0.015 0.000 1.110 31 L CA 0.009 54.922 54.840 0.122 0.000 0.863 31 L CB -0.172 42.100 42.059 0.355 0.000 1.207 31 L HN 0.533 nan 8.230 nan 0.000 0.454 32 D N 1.812 122.183 120.400 -0.049 0.000 2.427 32 D HA 0.098 4.737 4.640 -0.001 0.000 0.226 32 D C 1.130 177.403 176.300 -0.045 0.000 1.076 32 D CA -0.442 53.497 54.000 -0.101 0.000 0.849 32 D CB 1.388 42.105 40.800 -0.138 0.000 1.052 32 D HN 0.523 nan 8.370 nan 0.000 0.515 33 T N 0.195 114.678 114.554 -0.119 0.000 3.194 33 T HA 0.165 4.515 4.350 -0.001 0.000 0.251 33 T C 1.306 176.124 174.700 0.198 0.000 1.132 33 T CA 0.137 62.260 62.100 0.039 0.000 1.028 33 T CB 0.071 68.787 68.868 -0.254 0.000 0.976 33 T HN 0.298 nan 8.240 nan 0.000 0.535 34 G N 0.403 109.281 108.800 0.130 0.000 3.453 34 G HA2 0.408 4.367 3.960 -0.001 0.000 0.263 34 G HA3 0.408 4.367 3.960 -0.001 0.000 0.263 34 G C 0.058 175.159 174.900 0.335 0.000 1.060 34 G CA -0.007 45.248 45.100 0.258 0.000 0.793 34 G HN 0.649 nan 8.290 nan 0.000 0.532 35 S N -1.036 114.831 115.700 0.279 0.000 2.548 35 S HA 0.639 5.108 4.470 -0.001 0.000 0.286 35 S C 0.082 174.841 174.600 0.266 0.000 1.098 35 S CA -0.339 58.076 58.200 0.358 0.000 0.930 35 S CB 2.149 65.674 63.200 0.541 0.000 1.070 35 S HN -0.100 nan 8.310 nan 0.000 0.480 36 S N 2.283 118.127 115.700 0.240 0.000 2.846 36 S HA 0.354 4.823 4.470 -0.001 0.000 0.249 36 S C -0.843 173.853 174.600 0.159 0.000 1.028 36 S CA -0.512 57.793 58.200 0.175 0.000 1.043 36 S CB -0.296 62.974 63.200 0.116 0.000 0.990 36 S HN 0.777 nan 8.310 nan 0.000 0.564 37 N N 1.736 120.568 118.700 0.219 0.000 2.399 37 N HA 0.510 5.249 4.740 -0.001 0.000 0.280 37 N C -1.043 174.586 175.510 0.199 0.000 1.008 37 N CA -0.690 52.483 53.050 0.204 0.000 0.894 37 N CB 1.584 40.270 38.487 0.333 0.000 1.273 37 N HN 0.084 nan 8.380 nan 0.000 0.486 38 L N 3.374 124.644 121.223 0.078 0.000 2.436 38 L HA 0.638 4.978 4.340 -0.001 0.000 0.265 38 L C -0.819 176.083 176.870 0.053 0.000 1.168 38 L CA -0.221 54.605 54.840 -0.023 0.000 0.815 38 L CB 0.090 42.105 42.059 -0.073 0.000 1.109 38 L HN 0.732 nan 8.230 nan 0.000 0.462 39 W N 4.480 125.712 121.300 -0.114 0.000 3.298 39 W HA 0.598 5.257 4.660 -0.001 0.000 0.302 39 W C -2.226 174.186 176.519 -0.178 0.000 1.255 39 W CA -0.799 56.460 57.345 -0.144 0.000 1.196 39 W CB 0.411 29.762 29.460 -0.182 0.000 1.364 39 W HN 0.674 nan 8.180 nan 0.000 0.566 40 V N -1.716 118.469 119.914 0.451 0.000 3.049 40 V HA 0.698 4.818 4.120 -0.001 0.000 0.309 40 V C -2.973 173.413 176.094 0.486 0.000 1.148 40 V CA -2.896 59.606 62.300 0.337 0.000 0.990 40 V CB 1.850 33.399 31.823 -0.457 0.000 1.039 40 V HN 0.299 nan 8.190 nan 0.000 0.430 41 P HA 0.307 nan 4.420 nan 0.000 0.271 41 P C -0.227 177.257 177.300 0.307 0.000 1.216 41 P CA 0.561 63.858 63.100 0.330 0.000 0.776 41 P CB 1.037 32.948 31.700 0.352 0.000 0.881 42 S N 1.964 117.769 115.700 0.175 0.000 2.677 42 S HA 0.250 4.719 4.470 -0.001 0.000 0.290 42 S C 1.199 175.883 174.600 0.139 0.000 1.124 42 S CA -0.218 58.090 58.200 0.181 0.000 1.017 42 S CB 0.227 63.470 63.200 0.072 0.000 1.215 42 S HN 0.288 nan 8.310 nan 0.000 0.524 43 N N 0.679 119.446 118.700 0.111 0.000 2.173 43 N HA 0.043 4.783 4.740 -0.001 0.000 0.184 43 N C 0.848 176.402 175.510 0.074 0.000 1.025 43 N CA 0.953 54.049 53.050 0.077 0.000 0.852 43 N CB -0.197 38.336 38.487 0.076 0.000 0.998 43 N HN 0.658 nan 8.380 nan 0.000 0.427 44 E N 0.036 120.293 120.200 0.096 0.000 2.499 44 E HA -0.049 4.300 4.350 -0.001 0.000 0.207 44 E C -0.493 176.150 176.600 0.073 0.000 1.175 44 E CA 0.120 56.577 56.400 0.095 0.000 0.932 44 E CB -0.364 29.421 29.700 0.142 0.000 0.906 44 E HN 0.274 nan 8.360 nan 0.000 0.556 45 c N -0.851 117.786 118.600 0.063 0.000 2.432 45 c HA 0.601 5.170 4.570 -0.001 0.000 0.334 45 c C 1.207 175.334 174.090 0.061 0.000 1.155 45 c CA -0.596 55.765 56.329 0.053 0.000 1.335 45 c CB 0.487 43.022 42.510 0.042 0.000 1.964 45 c HN 0.360 nan 8.230 nan 0.000 0.444 46 G N 3.850 112.686 108.800 0.059 0.000 3.448 46 G HA2 0.256 4.215 3.960 -0.001 0.000 0.261 46 G HA3 0.256 4.215 3.960 -0.001 0.000 0.261 46 G C 0.568 175.521 174.900 0.089 0.000 1.173 46 G CA 0.115 45.261 45.100 0.077 0.000 0.835 46 G HN 0.756 nan 8.290 nan 0.000 0.534 47 S N -0.084 115.658 115.700 0.070 0.000 2.566 47 S HA 0.071 4.541 4.470 -0.001 0.000 0.280 47 S C 1.550 176.188 174.600 0.062 0.000 1.343 47 S CA -0.527 57.707 58.200 0.057 0.000 1.036 47 S CB 1.087 64.313 63.200 0.044 0.000 0.866 47 S HN 0.309 nan 8.310 nan 0.000 0.526 48 L N 3.013 124.244 121.223 0.014 0.000 2.141 48 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 48 L C 2.361 179.176 176.870 -0.092 0.000 1.094 48 L CA 1.587 56.382 54.840 -0.074 0.000 0.763 48 L CB -0.716 41.256 42.059 -0.145 0.000 0.908 48 L HN 0.873 nan 8.230 nan 0.000 0.437 49 A N -0.819 121.997 122.820 -0.007 0.000 1.940 49 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 49 A C 2.331 179.952 177.584 0.062 0.000 1.176 49 A CA 1.915 53.982 52.037 0.050 0.000 0.631 49 A CB -1.259 17.889 19.000 0.246 0.000 0.814 49 A HN 0.635 nan 8.150 nan 0.000 0.446 50 c N -1.733 116.930 118.600 0.105 0.000 2.462 50 c HA -0.036 4.533 4.570 -0.001 0.000 0.278 50 c C 2.427 176.608 174.090 0.150 0.000 1.253 50 c CA 0.917 57.336 56.329 0.149 0.000 1.713 50 c CB -1.435 41.148 42.510 0.123 0.000 2.049 50 c HN 0.752 nan 8.230 nan 0.000 0.477 51 F N 2.017 121.931 119.950 -0.060 0.000 2.120 51 F HA -0.142 4.385 4.527 -0.001 0.000 0.300 51 F C 1.879 177.599 175.800 -0.133 0.000 1.095 51 F CA 1.573 59.528 58.000 -0.076 0.000 1.249 51 F CB -1.172 37.787 39.000 -0.069 0.000 0.995 51 F HN 0.181 nan 8.300 nan 0.000 0.480 52 L N -0.778 120.530 121.223 0.141 0.000 2.275 52 L HA -0.104 4.235 4.340 -0.001 0.000 0.215 52 L C 0.493 177.174 176.870 -0.316 0.000 1.119 52 L CA 0.741 55.464 54.840 -0.195 0.000 0.790 52 L CB -0.685 41.044 42.059 -0.550 0.000 0.919 52 L HN 0.213 nan 8.230 nan 0.000 0.443 53 H N -2.891 116.222 119.070 0.070 0.000 2.771 53 H HA 0.346 4.902 4.556 -0.001 0.000 0.344 53 H C 0.132 175.480 175.328 0.033 0.000 1.260 53 H CA -1.065 54.999 56.048 0.027 0.000 1.276 53 H CB 0.879 30.653 29.762 0.020 0.000 1.881 53 H HN -0.210 nan 8.280 nan 0.000 0.615 54 S N 0.674 116.468 115.700 0.157 0.000 2.568 54 S HA 0.104 4.574 4.470 -0.001 0.000 0.282 54 S C -0.041 174.624 174.600 0.108 0.000 1.338 54 S CA -0.072 58.121 58.200 -0.011 0.000 1.045 54 S CB 0.240 63.276 63.200 -0.273 0.000 0.873 54 S HN 0.313 nan 8.310 nan 0.000 0.516 55 K N 0.938 121.365 120.400 0.045 0.000 2.258 55 K HA 0.497 4.816 4.320 -0.001 0.000 0.236 55 K C -1.188 175.596 176.600 0.307 0.000 1.008 55 K CA -0.640 55.765 56.287 0.197 0.000 0.869 55 K CB 0.950 33.523 32.500 0.121 0.000 1.171 55 K HN 0.598 nan 8.250 nan 0.000 0.447 56 Y N 0.780 121.261 120.300 0.302 0.000 2.426 56 Y HA 0.288 4.837 4.550 -0.001 0.000 0.325 56 Y C -1.186 174.843 175.900 0.216 0.000 0.989 56 Y CA -1.116 57.211 58.100 0.378 0.000 1.284 56 Y CB 0.964 39.741 38.460 0.528 0.000 1.104 56 Y HN 0.506 nan 8.280 nan 0.000 0.481 57 D N 4.440 124.629 120.400 -0.351 0.000 2.371 57 D HA 0.030 4.669 4.640 -0.001 0.000 0.256 57 D C 0.883 176.723 176.300 -0.765 0.000 1.193 57 D CA 0.428 54.196 54.000 -0.386 0.000 0.881 57 D CB 0.613 41.294 40.800 -0.200 0.000 1.143 57 D HN 0.942 nan 8.370 nan 0.000 0.473 58 H N 1.855 120.400 119.070 -0.875 0.000 2.431 58 H HA 0.044 4.600 4.556 -0.001 0.000 0.295 58 H C 1.303 176.327 175.328 -0.507 0.000 1.038 58 H CA 0.251 55.665 56.048 -1.057 0.000 1.360 58 H CB 0.001 28.717 29.762 -1.742 0.000 1.433 58 H HN 0.457 nan 8.280 nan 0.000 0.536 59 E N 1.952 121.827 120.200 -0.540 0.000 2.526 59 E HA -0.107 4.242 4.350 -0.001 0.000 0.205 59 E C 1.306 177.822 176.600 -0.140 0.000 1.104 59 E CA 0.771 56.997 56.400 -0.290 0.000 0.899 59 E CB -0.012 29.507 29.700 -0.303 0.000 0.838 59 E HN 0.684 nan 8.360 nan 0.000 0.564 60 A N 0.473 123.219 122.820 -0.124 0.000 2.324 60 A HA 0.184 4.504 4.320 -0.001 0.000 0.220 60 A C 1.040 178.638 177.584 0.023 0.000 1.209 60 A CA -0.190 51.820 52.037 -0.046 0.000 0.918 60 A CB 0.655 19.623 19.000 -0.053 0.000 0.959 60 A HN 0.163 nan 8.150 nan 0.000 0.507 61 S N -0.722 115.017 115.700 0.065 0.000 2.632 61 S HA 0.424 4.893 4.470 -0.001 0.000 0.271 61 S C 1.124 175.819 174.600 0.158 0.000 1.260 61 S CA -0.072 58.220 58.200 0.153 0.000 1.010 61 S CB 1.277 64.646 63.200 0.282 0.000 0.965 61 S HN 0.292 nan 8.310 nan 0.000 0.534 62 S N 1.547 117.329 115.700 0.137 0.000 2.486 62 S HA 0.081 4.550 4.470 -0.001 0.000 0.220 62 S C 1.473 176.146 174.600 0.122 0.000 1.011 62 S CA 0.074 58.340 58.200 0.110 0.000 0.921 62 S CB 0.182 63.428 63.200 0.076 0.000 0.785 62 S HN 0.621 nan 8.310 nan 0.000 0.517 63 S N 0.340 116.136 115.700 0.160 0.000 2.511 63 S HA 0.182 4.652 4.470 -0.001 0.000 0.214 63 S C 0.300 175.028 174.600 0.212 0.000 0.997 63 S CA -0.490 57.803 58.200 0.155 0.000 0.908 63 S CB -0.154 63.130 63.200 0.140 0.000 0.803 63 S HN 0.603 nan 8.310 nan 0.000 0.504 64 Y N 5.444 125.841 120.300 0.162 0.000 2.816 64 Y HA 0.064 4.613 4.550 -0.001 0.000 0.373 64 Y C 0.505 176.499 175.900 0.157 0.000 1.341 64 Y CA -0.471 57.753 58.100 0.208 0.000 1.821 64 Y CB -0.730 37.893 38.460 0.272 0.000 1.349 64 Y HN 0.101 nan 8.280 nan 0.000 0.479 65 K N 4.559 124.844 120.400 -0.192 0.000 2.102 65 K HA 0.729 5.048 4.320 -0.001 0.000 0.244 65 K C -0.821 175.416 176.600 -0.605 0.000 1.021 65 K CA -0.259 55.822 56.287 -0.343 0.000 0.913 65 K CB 0.703 33.120 32.500 -0.137 0.000 1.062 65 K HN 0.593 nan 8.250 nan 0.000 0.485 66 A N 0.992 123.573 122.820 -0.398 0.000 2.330 66 A HA 0.385 4.705 4.320 -0.001 0.000 0.329 66 A C -0.144 177.383 177.584 -0.094 0.000 1.135 66 A CA -0.643 51.233 52.037 -0.269 0.000 0.817 66 A CB 1.255 20.146 19.000 -0.182 0.000 1.269 66 A HN 0.984 nan 8.150 nan 0.000 0.469 67 N N -0.651 118.043 118.700 -0.011 0.000 2.152 67 N HA -0.054 4.686 4.740 -0.001 0.000 0.309 67 N C 1.032 176.561 175.510 0.031 0.000 1.006 67 N CA 1.067 54.116 53.050 -0.002 0.000 0.678 67 N CB -0.162 38.321 38.487 -0.007 0.000 2.012 67 N HN 1.540 nan 8.380 nan 0.000 0.795 68 G N 2.386 111.247 108.800 0.102 0.000 2.458 68 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.300 68 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.300 68 G C 0.207 175.158 174.900 0.085 0.000 0.870 68 G CA 1.561 46.705 45.100 0.074 0.000 0.987 68 G HN 0.534 nan 8.290 nan 0.000 0.503 69 T N -0.533 114.085 114.554 0.108 0.000 2.868 69 T HA 0.384 4.734 4.350 -0.001 0.000 0.292 69 T C 0.364 175.144 174.700 0.133 0.000 1.028 69 T CA -0.732 61.417 62.100 0.082 0.000 1.059 69 T CB 1.523 70.423 68.868 0.053 0.000 0.991 69 T HN 0.273 nan 8.240 nan 0.000 0.531 70 E N 1.228 121.478 120.200 0.083 0.000 2.491 70 E HA 0.055 4.404 4.350 -0.001 0.000 0.250 70 E C -1.026 175.629 176.600 0.093 0.000 1.061 70 E CA 0.285 56.734 56.400 0.081 0.000 0.942 70 E CB 0.017 29.729 29.700 0.019 0.000 0.957 70 E HN 0.566 nan 8.360 nan 0.000 0.480 71 F N 2.611 122.555 119.950 -0.010 0.000 2.426 71 F HA 0.502 5.028 4.527 -0.001 0.000 0.348 71 F C -0.802 174.944 175.800 -0.089 0.000 1.124 71 F CA -0.724 57.243 58.000 -0.055 0.000 1.008 71 F CB 1.090 40.039 39.000 -0.085 0.000 1.139 71 F HN 0.335 nan 8.300 nan 0.000 0.452 72 A N 7.718 129.802 122.820 -1.227 0.000 2.437 72 A HA 0.734 5.053 4.320 -0.001 0.000 0.293 72 A C -1.995 175.030 177.584 -0.932 0.000 1.038 72 A CA -0.529 50.966 52.037 -0.902 0.000 0.708 72 A CB 1.010 19.769 19.000 -0.402 0.000 1.251 72 A HN 0.915 nan 8.150 nan 0.000 0.409 73 I N 0.645 120.776 120.570 -0.733 0.000 2.769 73 I HA 0.548 4.717 4.170 -0.001 0.000 0.298 73 I C -0.898 175.028 176.117 -0.318 0.000 1.128 73 I CA -0.527 60.473 61.300 -0.499 0.000 1.031 73 I CB 2.348 40.071 38.000 -0.461 0.000 1.235 73 I HN 0.721 nan 8.210 nan 0.000 0.423 74 Q N 4.683 124.343 119.800 -0.233 0.000 2.523 74 Q HA 0.373 4.713 4.340 -0.001 0.000 0.251 74 Q C -1.676 174.328 176.000 0.007 0.000 1.033 74 Q CA -0.565 55.199 55.803 -0.066 0.000 0.746 74 Q CB 0.792 29.522 28.738 -0.014 0.000 1.189 74 Q HN 0.486 nan 8.270 nan 0.000 0.508 75 Y N -0.067 120.368 120.300 0.224 0.000 2.426 75 Y HA 0.111 4.660 4.550 -0.001 0.000 0.344 75 Y C 1.719 177.743 175.900 0.208 0.000 1.256 75 Y CA 0.894 59.143 58.100 0.249 0.000 1.451 75 Y CB 0.718 39.383 38.460 0.342 0.000 1.342 75 Y HN 0.735 nan 8.280 nan 0.000 0.600 76 G N 0.495 109.531 108.800 0.393 0.000 2.537 76 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.220 76 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.220 76 G C 0.501 175.531 174.900 0.218 0.000 1.111 76 G CA 1.155 46.417 45.100 0.270 0.000 0.748 76 G HN 0.546 nan 8.290 nan 0.000 0.564 77 T N 0.669 115.384 114.554 0.269 0.000 3.444 77 T HA 0.555 4.904 4.350 -0.001 0.000 0.265 77 T C 0.414 175.276 174.700 0.271 0.000 1.537 77 T CA 0.509 62.727 62.100 0.196 0.000 1.530 77 T CB 0.160 69.100 68.868 0.120 0.000 0.958 77 T HN 1.043 nan 8.240 nan 0.000 0.684 78 G N 1.991 110.953 108.800 0.270 0.000 2.733 78 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.686 78 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.686 78 G C -0.186 174.966 174.900 0.419 0.000 1.373 78 G CA -0.476 44.816 45.100 0.321 0.000 0.838 78 G HN 0.965 nan 8.290 nan 0.000 0.588 79 S N -0.345 115.527 115.700 0.286 0.000 2.759 79 S HA 0.971 5.441 4.470 -0.001 0.000 0.310 79 S C 0.021 174.640 174.600 0.032 0.000 1.123 79 S CA -0.057 58.210 58.200 0.112 0.000 0.959 79 S CB 2.221 65.426 63.200 0.008 0.000 1.172 79 S HN 2.150 nan 8.310 nan 0.000 0.539 80 L N -2.873 118.272 121.223 -0.130 0.000 2.933 80 L HA 0.786 5.126 4.340 -0.001 0.000 0.271 80 L C -1.464 175.277 176.870 -0.216 0.000 1.071 80 L CA -1.124 53.577 54.840 -0.232 0.000 0.938 80 L CB 1.575 43.341 42.059 -0.489 0.000 1.534 80 L HN 0.717 nan 8.230 nan 0.000 0.396 81 E N -0.926 119.167 120.200 -0.178 0.000 2.343 81 E HA 0.751 5.100 4.350 -0.001 0.000 0.278 81 E C -0.842 175.729 176.600 -0.048 0.000 0.910 81 E CA -0.589 55.747 56.400 -0.107 0.000 0.757 81 E CB 2.843 32.498 29.700 -0.074 0.000 1.218 81 E HN 1.025 nan 8.360 nan 0.000 0.435 82 G N 1.037 109.870 108.800 0.054 0.000 2.341 82 G HA2 0.409 4.368 3.960 -0.001 0.000 0.299 82 G HA3 0.409 4.368 3.960 -0.001 0.000 0.299 82 G C -2.138 172.805 174.900 0.072 0.000 1.274 82 G CA -0.638 44.453 45.100 -0.014 0.000 0.853 82 G HN 0.442 nan 8.290 nan 0.000 0.493 83 Y N -1.415 118.897 120.300 0.020 0.000 2.615 83 Y HA 0.809 5.359 4.550 -0.001 0.000 0.341 83 Y C 0.136 175.974 175.900 -0.104 0.000 1.089 83 Y CA -1.688 56.424 58.100 0.019 0.000 1.049 83 Y CB 0.351 38.808 38.460 -0.004 0.000 1.296 83 Y HN 0.598 nan 8.280 nan 0.000 0.470 84 I N 1.674 122.283 120.570 0.065 0.000 3.332 84 I HA 0.200 4.369 4.170 -0.001 0.000 0.280 84 I C 0.554 176.614 176.117 -0.096 0.000 1.285 84 I CA 1.224 62.460 61.300 -0.107 0.000 1.347 84 I CB 0.017 37.972 38.000 -0.076 0.000 1.353 84 I HN 0.788 nan 8.210 nan 0.000 0.611 85 S N -0.174 115.337 115.700 -0.315 0.000 2.671 85 S HA 0.421 4.890 4.470 -0.001 0.000 0.270 85 S C -1.213 173.243 174.600 -0.240 0.000 1.166 85 S CA -0.780 57.279 58.200 -0.235 0.000 0.868 85 S CB 1.547 64.484 63.200 -0.437 0.000 1.190 85 S HN 0.626 nan 8.310 nan 0.000 0.494 86 Q N 0.003 119.817 119.800 0.023 0.000 2.857 86 Q HA 0.617 4.956 4.340 -0.001 0.000 0.319 86 Q C -1.675 174.549 176.000 0.374 0.000 0.963 86 Q CA -0.554 55.328 55.803 0.131 0.000 0.770 86 Q CB 2.392 31.159 28.738 0.049 0.000 1.492 86 Q HN 0.767 nan 8.270 nan 0.000 0.493 87 D N -1.459 119.112 120.400 0.285 0.000 3.883 87 D HA 0.022 4.661 4.640 -0.001 0.000 0.364 87 D C -1.508 174.879 176.300 0.145 0.000 1.601 87 D CA -0.113 54.055 54.000 0.280 0.000 0.882 87 D CB 0.442 41.486 40.800 0.405 0.000 1.441 87 D HN 0.457 nan 8.370 nan 0.000 0.540 88 T N 1.371 115.989 114.554 0.107 0.000 2.842 88 T HA 0.560 4.909 4.350 -0.001 0.000 0.308 88 T C -0.333 174.352 174.700 -0.026 0.000 1.041 88 T CA -0.377 61.748 62.100 0.043 0.000 0.964 88 T CB 0.582 69.478 68.868 0.048 0.000 0.972 88 T HN 0.301 nan 8.240 nan 0.000 0.460 89 L N 3.750 124.935 121.223 -0.062 0.000 2.317 89 L HA 0.822 5.161 4.340 -0.001 0.000 0.281 89 L C -0.283 176.531 176.870 -0.093 0.000 1.024 89 L CA -0.121 54.641 54.840 -0.129 0.000 0.810 89 L CB 1.621 43.580 42.059 -0.167 0.000 1.240 89 L HN 0.575 nan 8.230 nan 0.000 0.427 90 S N 5.351 121.001 115.700 -0.082 0.000 2.779 90 S HA 0.577 5.046 4.470 -0.001 0.000 0.293 90 S C -0.575 173.992 174.600 -0.056 0.000 1.150 90 S CA -0.655 57.511 58.200 -0.057 0.000 1.057 90 S CB 0.542 63.731 63.200 -0.019 0.000 1.021 90 S HN 0.552 nan 8.310 nan 0.000 0.485 91 I N 3.940 124.457 120.570 -0.088 0.000 2.281 91 I HA 0.382 4.551 4.170 -0.001 0.000 0.293 91 I C 1.533 177.644 176.117 -0.010 0.000 1.085 91 I CA 0.165 61.414 61.300 -0.085 0.000 1.257 91 I CB -0.551 37.306 38.000 -0.239 0.000 1.430 91 I HN 1.108 nan 8.210 nan 0.000 0.489 92 G N 6.357 115.177 108.800 0.034 0.000 2.672 92 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.332 92 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.332 92 G C 0.829 175.768 174.900 0.065 0.000 1.213 92 G CA 0.934 46.073 45.100 0.066 0.000 0.980 92 G HN 0.514 nan 8.290 nan 0.000 0.548 93 D N 0.696 121.160 120.400 0.106 0.000 2.077 93 D HA 0.046 4.685 4.640 -0.001 0.000 0.196 93 D C 1.717 178.073 176.300 0.092 0.000 0.986 93 D CA 0.787 54.864 54.000 0.128 0.000 0.829 93 D CB -0.447 40.533 40.800 0.300 0.000 0.983 93 D HN 0.434 nan 8.370 nan 0.000 0.453 94 L N 0.694 121.957 121.223 0.067 0.000 2.578 94 L HA 0.009 4.349 4.340 -0.001 0.000 0.279 94 L C 0.115 176.957 176.870 -0.046 0.000 1.227 94 L CA 0.586 55.406 54.840 -0.034 0.000 0.900 94 L CB 0.257 42.223 42.059 -0.154 0.000 1.144 94 L HN -0.082 nan 8.230 nan 0.000 0.496 95 T N 4.766 119.295 114.554 -0.041 0.000 2.991 95 T HA 0.485 4.835 4.350 -0.001 0.000 0.347 95 T C -0.262 174.411 174.700 -0.046 0.000 1.122 95 T CA -0.404 61.675 62.100 -0.035 0.000 1.062 95 T CB 0.311 69.174 68.868 -0.008 0.000 1.043 95 T HN 0.165 nan 8.240 nan 0.000 0.491 96 I N 6.607 127.138 120.570 -0.064 0.000 2.304 96 I HA 0.378 4.548 4.170 -0.001 0.000 0.291 96 I C -2.152 173.947 176.117 -0.031 0.000 1.018 96 I CA -2.373 58.891 61.300 -0.059 0.000 1.260 96 I CB 0.795 38.747 38.000 -0.080 0.000 1.390 96 I HN 0.252 nan 8.210 nan 0.000 0.475 97 P HA 0.331 nan 4.420 nan 0.000 0.290 97 P C -0.814 176.494 177.300 0.015 0.000 1.283 97 P CA -0.812 62.294 63.100 0.009 0.000 0.869 97 P CB 1.389 33.097 31.700 0.014 0.000 1.100 98 K N -0.703 119.718 120.400 0.036 0.000 3.239 98 K HA -0.129 4.190 4.320 -0.001 0.000 0.266 98 K C -0.200 176.423 176.600 0.038 0.000 1.217 98 K CA 0.270 56.578 56.287 0.034 0.000 0.797 98 K CB -1.459 31.051 32.500 0.016 0.000 1.377 98 K HN 0.364 nan 8.250 nan 0.000 0.518 99 Q N 2.231 122.073 119.800 0.070 0.000 2.509 99 Q HA 0.112 4.452 4.340 -0.001 0.000 0.236 99 Q C -0.995 175.093 176.000 0.146 0.000 1.073 99 Q CA -0.400 55.452 55.803 0.082 0.000 0.867 99 Q CB 0.530 29.293 28.738 0.041 0.000 1.181 99 Q HN 0.181 nan 8.270 nan 0.000 0.526 100 D N 4.650 125.089 120.400 0.064 0.000 2.450 100 D HA 0.131 4.770 4.640 -0.001 0.000 0.247 100 D C 0.226 176.552 176.300 0.043 0.000 1.162 100 D CA 0.310 54.315 54.000 0.009 0.000 0.879 100 D CB 0.301 41.075 40.800 -0.044 0.000 1.163 100 D HN 0.422 nan 8.370 nan 0.000 0.472 101 F N -0.695 119.181 119.950 -0.123 0.000 2.876 101 F HA 0.771 5.298 4.527 -0.001 0.000 0.358 101 F C -1.251 174.381 175.800 -0.280 0.000 1.209 101 F CA -1.537 56.341 58.000 -0.203 0.000 1.051 101 F CB 0.952 39.804 39.000 -0.247 0.000 1.474 101 F HN 0.311 nan 8.300 nan 0.000 0.521 102 A N 0.734 123.429 122.820 -0.208 0.000 2.318 102 A HA 0.570 4.889 4.320 -0.001 0.000 0.317 102 A C -1.147 176.187 177.584 -0.417 0.000 1.159 102 A CA -0.578 51.108 52.037 -0.585 0.000 0.799 102 A CB 0.545 18.837 19.000 -1.181 0.000 1.194 102 A HN 0.811 nan 8.150 nan 0.000 0.479 103 E N 2.390 122.216 120.200 -0.623 0.000 2.113 103 E HA 0.618 4.967 4.350 -0.001 0.000 0.273 103 E C -0.094 176.255 176.600 -0.418 0.000 0.924 103 E CA -0.666 55.503 56.400 -0.385 0.000 0.764 103 E CB 1.558 31.041 29.700 -0.362 0.000 1.104 103 E HN 0.670 nan 8.360 nan 0.000 0.406 104 A N 3.354 126.025 122.820 -0.248 0.000 2.450 104 A HA 0.198 4.517 4.320 -0.001 0.000 0.255 104 A C 1.076 178.562 177.584 -0.164 0.000 1.096 104 A CA 0.150 52.018 52.037 -0.281 0.000 0.778 104 A CB 0.422 19.117 19.000 -0.509 0.000 1.031 104 A HN 0.865 nan 8.150 nan 0.000 0.494 105 T N -0.870 113.619 114.554 -0.109 0.000 3.034 105 T HA 0.155 4.505 4.350 -0.001 0.000 0.248 105 T C 0.588 175.274 174.700 -0.024 0.000 1.040 105 T CA 0.792 62.883 62.100 -0.015 0.000 1.107 105 T CB -0.022 68.891 68.868 0.074 0.000 0.932 105 T HN 0.452 nan 8.240 nan 0.000 0.474 106 S N 1.931 117.593 115.700 -0.063 0.000 2.498 106 S HA 0.458 4.927 4.470 -0.001 0.000 0.324 106 S C -0.699 173.837 174.600 -0.106 0.000 1.071 106 S CA -0.776 57.390 58.200 -0.056 0.000 1.113 106 S CB 1.332 64.505 63.200 -0.045 0.000 0.976 106 S HN 0.430 nan 8.310 nan 0.000 0.462 107 E N 3.207 123.367 120.200 -0.067 0.000 3.406 107 E HA 0.201 4.550 4.350 -0.001 0.000 0.210 107 E C -2.516 174.110 176.600 0.043 0.000 1.167 107 E CA -1.923 54.425 56.400 -0.086 0.000 1.132 107 E CB 0.518 30.145 29.700 -0.121 0.000 1.309 107 E HN 0.396 nan 8.360 nan 0.000 0.424 108 P HA 0.128 nan 4.420 nan 0.000 0.269 108 P C 0.703 178.096 177.300 0.155 0.000 1.209 108 P CA 0.711 63.858 63.100 0.077 0.000 0.776 108 P CB 1.151 32.884 31.700 0.055 0.000 0.876 109 G N 1.427 110.310 108.800 0.139 0.000 2.545 109 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.216 109 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.216 109 G C -0.224 174.772 174.900 0.160 0.000 1.314 109 G CA -0.116 45.077 45.100 0.156 0.000 0.906 109 G HN 0.497 nan 8.290 nan 0.000 0.563 110 L N 0.963 122.298 121.223 0.186 0.000 2.766 110 L HA 0.302 4.641 4.340 -0.001 0.000 0.242 110 L C 2.621 179.674 176.870 0.305 0.000 1.136 110 L CA 1.610 56.586 54.840 0.227 0.000 0.933 110 L CB 0.588 42.813 42.059 0.277 0.000 1.241 110 L HN 0.698 nan 8.230 nan 0.000 0.522 111 T N -0.859 113.816 114.554 0.202 0.000 2.706 111 T HA -0.077 4.273 4.350 -0.001 0.000 0.255 111 T C 1.598 176.271 174.700 -0.045 0.000 1.048 111 T CA 1.437 63.566 62.100 0.048 0.000 1.153 111 T CB -0.367 68.367 68.868 -0.223 0.000 0.865 111 T HN 0.067 nan 8.240 nan 0.000 0.414 112 F N 2.050 122.155 119.950 0.257 0.000 2.192 112 F HA -0.037 4.490 4.527 -0.001 0.000 0.301 112 F C 2.678 178.537 175.800 0.098 0.000 1.079 112 F CA 0.703 58.803 58.000 0.167 0.000 1.303 112 F CB -0.836 38.302 39.000 0.230 0.000 1.024 112 F HN 0.149 nan 8.300 nan 0.000 0.494 113 A N -0.262 122.642 122.820 0.139 0.000 1.933 113 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 113 A C 1.924 179.325 177.584 -0.305 0.000 1.175 113 A CA 1.325 53.283 52.037 -0.131 0.000 0.628 113 A CB -1.195 17.641 19.000 -0.273 0.000 0.814 113 A HN 0.332 nan 8.150 nan 0.000 0.444 114 F N 0.696 120.673 119.950 0.044 0.000 2.407 114 F HA 0.141 4.668 4.527 -0.001 0.000 0.299 114 F C 1.921 177.755 175.800 0.057 0.000 1.097 114 F CA 0.097 58.128 58.000 0.051 0.000 1.422 114 F CB -0.693 38.347 39.000 0.067 0.000 1.067 114 F HN 0.229 nan 8.300 nan 0.000 0.539 115 G N -0.352 108.496 108.800 0.080 0.000 2.636 115 G HA2 0.142 4.102 3.960 -0.001 0.000 0.246 115 G HA3 0.142 4.102 3.960 -0.001 0.000 0.246 115 G C 0.735 175.536 174.900 -0.165 0.000 1.216 115 G CA -0.285 44.758 45.100 -0.095 0.000 0.854 115 G HN 0.007 nan 8.290 nan 0.000 0.572 116 K N -0.079 120.225 120.400 -0.159 0.000 2.190 116 K HA 0.170 4.489 4.320 -0.001 0.000 0.202 116 K C 1.087 177.351 176.600 -0.561 0.000 1.045 116 K CA -0.000 56.096 56.287 -0.317 0.000 0.976 116 K CB -0.412 31.906 32.500 -0.304 0.000 0.849 116 K HN 0.528 nan 8.250 nan 0.000 0.468 117 F N 0.893 120.553 119.950 -0.485 0.000 2.586 117 F HA 0.079 4.606 4.527 -0.001 0.000 0.344 117 F C 0.859 176.372 175.800 -0.478 0.000 1.188 117 F CA -0.233 57.516 58.000 -0.419 0.000 1.359 117 F CB 0.202 39.094 39.000 -0.179 0.000 1.129 117 F HN -0.024 nan 8.300 nan 0.000 0.609 118 D N 0.371 120.590 120.400 -0.301 0.000 2.338 118 D HA 0.249 4.889 4.640 -0.001 0.000 0.224 118 D C 0.852 177.068 176.300 -0.140 0.000 0.967 118 D CA 1.181 55.001 54.000 -0.300 0.000 0.896 118 D CB 0.510 41.358 40.800 0.079 0.000 1.028 118 D HN 0.732 nan 8.370 nan 0.000 0.493 119 G N 0.172 108.807 108.800 -0.275 0.000 2.649 119 G HA2 0.474 4.433 3.960 -0.001 0.000 0.290 119 G HA3 0.474 4.433 3.960 -0.001 0.000 0.290 119 G C -1.279 173.143 174.900 -0.797 0.000 1.426 119 G CA -0.673 43.710 45.100 -1.194 0.000 0.794 119 G HN -0.079 nan 8.290 nan 0.000 0.483 120 I N 0.911 120.761 120.570 -1.201 0.000 2.342 120 I HA 0.432 4.601 4.170 -0.001 0.000 0.291 120 I C -0.250 175.595 176.117 -0.455 0.000 1.010 120 I CA -0.449 60.474 61.300 -0.629 0.000 1.308 120 I CB 1.178 38.924 38.000 -0.422 0.000 1.400 120 I HN 0.379 nan 8.210 nan 0.000 0.488 121 L N 5.758 126.834 121.223 -0.245 0.000 2.313 121 L HA 0.803 5.142 4.340 -0.001 0.000 0.283 121 L C 0.071 176.909 176.870 -0.053 0.000 1.013 121 L CA -0.164 54.589 54.840 -0.145 0.000 0.816 121 L CB 1.587 43.565 42.059 -0.135 0.000 1.236 121 L HN 0.731 nan 8.230 nan 0.000 0.419 122 G N 3.811 112.622 108.800 0.018 0.000 2.509 122 G HA2 0.572 4.531 3.960 -0.001 0.000 0.328 122 G HA3 0.572 4.531 3.960 -0.001 0.000 0.328 122 G C -0.397 174.544 174.900 0.069 0.000 1.194 122 G CA -0.633 44.506 45.100 0.064 0.000 0.967 122 G HN 0.662 nan 8.290 nan 0.000 0.488 123 L N 0.497 121.780 121.223 0.099 0.000 3.358 123 L HA 0.344 4.683 4.340 -0.001 0.000 0.301 123 L C 1.316 178.426 176.870 0.400 0.000 1.276 123 L CA -0.275 54.632 54.840 0.111 0.000 1.028 123 L CB 0.572 42.465 42.059 -0.277 0.000 1.421 123 L HN 0.617 nan 8.230 nan 0.000 0.604 124 G N -1.108 107.875 108.800 0.305 0.000 2.553 124 G HA2 0.226 4.185 3.960 -0.001 0.000 0.278 124 G HA3 0.226 4.185 3.960 -0.001 0.000 0.278 124 G C -0.677 174.288 174.900 0.109 0.000 1.349 124 G CA -0.233 45.016 45.100 0.247 0.000 1.037 124 G HN -0.084 nan 8.290 nan 0.000 0.508 125 Y N 0.067 120.287 120.300 -0.134 0.000 2.385 125 Y HA 0.063 4.613 4.550 -0.001 0.000 0.346 125 Y C 2.111 177.998 175.900 -0.021 0.000 1.270 125 Y CA 0.528 58.590 58.100 -0.063 0.000 1.472 125 Y CB 0.747 39.087 38.460 -0.199 0.000 1.354 125 Y HN 0.639 nan 8.280 nan 0.000 0.611 126 D N -1.749 118.705 120.400 0.091 0.000 2.149 126 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 126 D C 1.522 177.772 176.300 -0.084 0.000 0.972 126 D CA 1.631 55.499 54.000 -0.220 0.000 0.835 126 D CB -1.236 39.209 40.800 -0.591 0.000 0.966 126 D HN 0.573 nan 8.370 nan 0.000 0.476 127 T N 0.203 114.749 114.554 -0.014 0.000 2.946 127 T HA -0.119 4.230 4.350 -0.001 0.000 0.270 127 T C 1.574 176.224 174.700 -0.083 0.000 1.129 127 T CA 0.777 62.846 62.100 -0.052 0.000 1.103 127 T CB -0.140 68.680 68.868 -0.081 0.000 0.839 127 T HN 0.308 nan 8.240 nan 0.000 0.544 128 I N 0.154 120.679 120.570 -0.076 0.000 4.327 128 I HA 0.158 4.327 4.170 -0.001 0.000 0.331 128 I C 0.730 176.830 176.117 -0.029 0.000 1.348 128 I CA -0.098 61.146 61.300 -0.094 0.000 1.152 128 I CB 0.469 38.376 38.000 -0.156 0.000 1.151 128 I HN 0.077 nan 8.210 nan 0.000 0.410 129 S N 1.826 117.513 115.700 -0.021 0.000 2.509 129 S HA 0.131 4.601 4.470 -0.001 0.000 0.287 129 S C 0.247 174.867 174.600 0.032 0.000 1.248 129 S CA -0.396 57.813 58.200 0.016 0.000 1.089 129 S CB 0.148 63.345 63.200 -0.004 0.000 0.900 129 S HN 0.089 nan 8.310 nan 0.000 0.496 130 V N 5.627 125.591 119.914 0.082 0.000 2.720 130 V HA 0.023 4.142 4.120 -0.001 0.000 0.307 130 V C 0.909 177.067 176.094 0.106 0.000 1.071 130 V CA 0.454 62.798 62.300 0.075 0.000 1.199 130 V CB -0.244 31.630 31.823 0.084 0.000 0.900 130 V HN 1.067 nan 8.190 nan 0.000 0.494 131 D N 2.119 122.550 120.400 0.052 0.000 3.018 131 D HA -0.223 4.416 4.640 -0.001 0.000 0.224 131 D C 0.867 177.181 176.300 0.024 0.000 1.185 131 D CA 1.222 55.248 54.000 0.044 0.000 0.858 131 D CB -0.662 40.181 40.800 0.072 0.000 1.112 131 D HN 0.961 nan 8.370 nan 0.000 0.415 132 K N -2.516 117.890 120.400 0.010 0.000 3.016 132 K HA -0.218 4.102 4.320 -0.001 0.000 0.262 132 K C 0.036 176.620 176.600 -0.027 0.000 1.043 132 K CA 0.770 57.044 56.287 -0.021 0.000 0.761 132 K CB -2.379 30.102 32.500 -0.031 0.000 1.230 132 K HN 0.305 nan 8.250 nan 0.000 0.485 133 V N 1.029 120.943 119.914 -0.000 0.000 2.529 133 V HA 0.004 4.123 4.120 -0.001 0.000 0.292 133 V C 1.565 177.633 176.094 -0.043 0.000 1.028 133 V CA -0.548 61.746 62.300 -0.009 0.000 1.074 133 V CB 1.404 33.233 31.823 0.011 0.000 0.958 133 V HN 0.109 nan 8.190 nan 0.000 0.481 134 V N 8.986 128.868 119.914 -0.054 0.000 2.479 134 V HA 0.027 4.146 4.120 -0.001 0.000 0.284 134 V C -1.417 174.651 176.094 -0.043 0.000 0.981 134 V CA -0.562 61.688 62.300 -0.083 0.000 1.139 134 V CB 0.069 31.870 31.823 -0.036 0.000 0.947 134 V HN 0.850 nan 8.190 nan 0.000 0.468 135 P HA 0.215 nan 4.420 nan 0.000 0.272 135 P C -2.211 175.161 177.300 0.120 0.000 1.240 135 P CA -1.743 61.394 63.100 0.062 0.000 0.791 135 P CB 0.250 32.026 31.700 0.128 0.000 0.978 136 P HA -0.210 nan 4.420 nan 0.000 0.211 136 P C 1.377 178.711 177.300 0.057 0.000 1.181 136 P CA 1.285 64.396 63.100 0.018 0.000 0.929 136 P CB -0.496 31.172 31.700 -0.054 0.000 0.789 137 F N -1.791 118.128 119.950 -0.051 0.000 2.323 137 F HA -0.242 4.285 4.527 -0.001 0.000 0.301 137 F C 1.670 177.471 175.800 0.002 0.000 1.060 137 F CA 1.418 59.378 58.000 -0.066 0.000 1.398 137 F CB -0.644 38.295 39.000 -0.101 0.000 1.075 137 F HN -0.039 nan 8.300 nan 0.000 0.540 138 Y N -0.877 119.365 120.300 -0.097 0.000 2.347 138 Y HA -0.050 4.499 4.550 -0.001 0.000 0.294 138 Y C 2.406 178.207 175.900 -0.164 0.000 1.117 138 Y CA 0.957 58.965 58.100 -0.153 0.000 1.184 138 Y CB -0.904 37.535 38.460 -0.035 0.000 1.047 138 Y HN -0.071 nan 8.280 nan 0.000 0.546 139 N N 0.599 119.326 118.700 0.044 0.000 2.021 139 N HA -0.218 4.522 4.740 -0.001 0.000 0.198 139 N C 1.929 177.387 175.510 -0.087 0.000 1.041 139 N CA 1.791 54.829 53.050 -0.019 0.000 0.862 139 N CB -0.677 37.795 38.487 -0.026 0.000 1.048 139 N HN 0.348 nan 8.380 nan 0.000 0.427 140 A N 0.121 122.852 122.820 -0.148 0.000 2.178 140 A HA -0.029 4.291 4.320 -0.001 0.000 0.218 140 A C 2.218 179.670 177.584 -0.221 0.000 1.157 140 A CA 0.695 52.620 52.037 -0.186 0.000 0.689 140 A CB -0.334 18.529 19.000 -0.229 0.000 0.787 140 A HN 0.332 nan 8.150 nan 0.000 0.465 141 I N -1.693 118.714 120.570 -0.271 0.000 3.081 141 I HA -0.056 4.114 4.170 -0.001 0.000 0.274 141 I C 1.970 178.005 176.117 -0.138 0.000 1.178 141 I CA 0.472 61.611 61.300 -0.269 0.000 1.460 141 I CB -0.070 37.688 38.000 -0.403 0.000 1.137 141 I HN 0.358 nan 8.210 nan 0.000 0.443 142 Q N 0.744 120.477 119.800 -0.112 0.000 2.466 142 Q HA -0.041 4.298 4.340 -0.001 0.000 0.210 142 Q C 0.361 176.333 176.000 -0.046 0.000 0.961 142 Q CA 0.645 56.416 55.803 -0.052 0.000 0.953 142 Q CB 0.391 29.122 28.738 -0.012 0.000 1.011 142 Q HN 0.595 nan 8.270 nan 0.000 0.516 143 Q N -0.871 118.892 119.800 -0.063 0.000 2.023 143 Q HA 0.069 4.408 4.340 -0.001 0.000 0.211 143 Q C -1.035 174.937 176.000 -0.047 0.000 0.787 143 Q CA -0.127 55.648 55.803 -0.047 0.000 1.035 143 Q CB 0.979 29.688 28.738 -0.048 0.000 1.221 143 Q HN 0.190 nan 8.270 nan 0.000 0.443 144 D N 0.278 120.646 120.400 -0.053 0.000 2.811 144 D HA -0.190 4.449 4.640 -0.001 0.000 0.231 144 D C -0.096 176.176 176.300 -0.046 0.000 1.157 144 D CA 0.672 54.646 54.000 -0.044 0.000 0.716 144 D CB -0.620 40.167 40.800 -0.022 0.000 1.077 144 D HN 0.271 nan 8.370 nan 0.000 0.428 145 L N -1.005 120.172 121.223 -0.077 0.000 2.612 145 L HA 0.226 4.565 4.340 -0.001 0.000 0.230 145 L C 0.543 177.333 176.870 -0.133 0.000 1.140 145 L CA 0.553 55.339 54.840 -0.090 0.000 0.896 145 L CB 0.099 42.093 42.059 -0.108 0.000 1.065 145 L HN 0.162 nan 8.230 nan 0.000 0.447 146 L N -0.753 120.412 121.223 -0.098 0.000 2.409 146 L HA 0.347 4.687 4.340 -0.001 0.000 0.272 146 L C 0.280 177.161 176.870 0.019 0.000 0.980 146 L CA -0.557 54.252 54.840 -0.051 0.000 0.826 146 L CB 2.231 44.256 42.059 -0.056 0.000 1.268 146 L HN -0.102 nan 8.230 nan 0.000 0.407 147 D N 1.427 121.874 120.400 0.078 0.000 2.117 147 D HA -0.083 4.556 4.640 -0.001 0.000 0.197 147 D C 0.148 176.486 176.300 0.064 0.000 0.987 147 D CA 1.526 55.569 54.000 0.072 0.000 0.829 147 D CB 0.418 41.273 40.800 0.093 0.000 0.961 147 D HN 0.595 nan 8.370 nan 0.000 0.460 148 E N -0.578 119.676 120.200 0.089 0.000 2.336 148 E HA 0.411 4.761 4.350 -0.001 0.000 0.267 148 E C -0.592 176.086 176.600 0.130 0.000 0.906 148 E CA -0.771 55.682 56.400 0.088 0.000 0.781 148 E CB 1.870 31.617 29.700 0.079 0.000 1.261 148 E HN -0.233 nan 8.360 nan 0.000 0.436 149 K N 2.601 123.079 120.400 0.129 0.000 2.229 149 K HA 0.298 4.617 4.320 -0.001 0.000 0.247 149 K C -0.575 176.230 176.600 0.342 0.000 1.117 149 K CA -0.315 56.113 56.287 0.234 0.000 1.036 149 K CB -0.068 32.509 32.500 0.128 0.000 1.654 149 K HN 0.482 nan 8.250 nan 0.000 0.405 150 R N 0.946 121.710 120.500 0.440 0.000 2.824 150 R HA 0.261 4.601 4.340 -0.001 0.000 0.267 150 R C -1.562 174.831 176.300 0.156 0.000 1.035 150 R CA -0.874 55.313 56.100 0.146 0.000 0.887 150 R CB 0.430 30.727 30.300 -0.004 0.000 1.262 150 R HN 0.157 nan 8.270 nan 0.000 0.487 151 F N -0.266 119.558 119.950 -0.210 0.000 2.679 151 F HA 1.003 5.530 4.527 -0.001 0.000 0.341 151 F C -0.905 174.718 175.800 -0.294 0.000 1.095 151 F CA -0.912 56.894 58.000 -0.323 0.000 1.004 151 F CB 1.511 40.170 39.000 -0.569 0.000 1.388 151 F HN 0.920 nan 8.300 nan 0.000 0.505 152 A N 0.306 122.959 122.820 -0.279 0.000 2.606 152 A HA 0.829 5.149 4.320 -0.001 0.000 0.293 152 A C -2.297 175.083 177.584 -0.341 0.000 1.082 152 A CA -0.629 51.190 52.037 -0.363 0.000 0.685 152 A CB 1.261 20.026 19.000 -0.391 0.000 1.284 152 A HN 0.676 nan 8.150 nan 0.000 0.408 153 F N 0.363 120.051 119.950 -0.436 0.000 2.573 153 F HA 0.459 4.985 4.527 -0.001 0.000 0.316 153 F C -0.825 175.026 175.800 0.084 0.000 1.148 153 F CA -0.245 57.684 58.000 -0.118 0.000 0.940 153 F CB 2.077 41.015 39.000 -0.103 0.000 1.214 153 F HN 0.632 nan 8.300 nan 0.000 0.448 154 Y N 5.190 125.712 120.300 0.369 0.000 2.353 154 Y HA 0.723 5.272 4.550 -0.001 0.000 0.340 154 Y C -1.486 174.490 175.900 0.127 0.000 0.972 154 Y CA -0.827 57.482 58.100 0.348 0.000 1.157 154 Y CB 0.721 39.338 38.460 0.263 0.000 1.157 154 Y HN 0.476 nan 8.280 nan 0.000 0.495 155 L N 6.957 127.854 121.223 -0.543 0.000 2.295 155 L HA 0.612 4.951 4.340 -0.001 0.000 0.285 155 L C 0.836 177.260 176.870 -0.743 0.000 1.035 155 L CA -0.835 53.649 54.840 -0.593 0.000 0.806 155 L CB 1.407 43.037 42.059 -0.715 0.000 1.214 155 L HN 0.897 nan 8.230 nan 0.000 0.426 156 G N 0.801 109.437 108.800 -0.272 0.000 2.557 156 G HA2 0.332 4.291 3.960 -0.001 0.000 0.292 156 G HA3 0.332 4.291 3.960 -0.001 0.000 0.292 156 G C -1.406 173.540 174.900 0.077 0.000 1.237 156 G CA -0.146 44.895 45.100 -0.098 0.000 0.978 156 G HN 0.576 nan 8.290 nan 0.000 0.498 157 D N -1.896 118.537 120.400 0.055 0.000 2.433 157 D HA 0.461 5.100 4.640 -0.001 0.000 0.236 157 D C 0.309 176.627 176.300 0.031 0.000 1.026 157 D CA -0.482 53.548 54.000 0.051 0.000 0.884 157 D CB 1.661 42.472 40.800 0.019 0.000 1.384 157 D HN 0.420 nan 8.370 nan 0.000 0.477 158 T N 0.064 114.620 114.554 0.002 0.000 2.743 158 T HA 0.415 4.765 4.350 -0.001 0.000 0.290 158 T C 0.274 174.968 174.700 -0.011 0.000 0.908 158 T CA -0.048 62.044 62.100 -0.013 0.000 1.092 158 T CB 0.331 69.174 68.868 -0.042 0.000 0.882 158 T HN 0.289 nan 8.240 nan 0.000 0.531 159 T N 2.478 117.055 114.554 0.038 0.000 3.416 159 T HA 0.144 4.493 4.350 -0.001 0.000 0.298 159 T C 0.998 175.721 174.700 0.038 0.000 0.874 159 T CA -0.282 61.838 62.100 0.033 0.000 0.901 159 T CB 0.233 69.113 68.868 0.019 0.000 1.215 159 T HN 0.547 nan 8.240 nan 0.000 0.677 160 E N 2.172 122.397 120.200 0.041 0.000 2.340 160 E HA 0.155 4.504 4.350 -0.001 0.000 0.194 160 E C 1.394 178.026 176.600 0.054 0.000 0.996 160 E CA 0.282 56.705 56.400 0.038 0.000 0.869 160 E CB 0.156 29.869 29.700 0.022 0.000 0.835 160 E HN 0.436 nan 8.360 nan 0.000 0.493 161 N N 0.301 119.052 118.700 0.085 0.000 2.458 161 N HA 0.036 4.775 4.740 -0.001 0.000 0.274 161 N C 1.247 176.879 175.510 0.203 0.000 1.242 161 N CA 0.509 53.639 53.050 0.133 0.000 0.904 161 N CB 0.307 38.845 38.487 0.084 0.000 1.206 161 N HN 0.122 nan 8.380 nan 0.000 0.510 162 G N 0.473 109.362 108.800 0.148 0.000 2.927 162 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.229 162 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.229 162 G C 0.633 175.700 174.900 0.279 0.000 1.102 162 G CA 1.439 46.650 45.100 0.183 0.000 0.742 162 G HN 0.793 nan 8.290 nan 0.000 0.652 163 G N -2.343 106.621 108.800 0.272 0.000 2.342 163 G HA2 0.502 4.461 3.960 -0.001 0.000 0.297 163 G HA3 0.502 4.461 3.960 -0.001 0.000 0.297 163 G C -1.731 173.340 174.900 0.284 0.000 1.313 163 G CA 0.203 45.493 45.100 0.317 0.000 0.830 163 G HN 0.457 nan 8.290 nan 0.000 0.506 164 E N -0.410 119.956 120.200 0.277 0.000 2.565 164 E HA 0.514 4.863 4.350 -0.001 0.000 0.343 164 E C -0.133 176.449 176.600 -0.030 0.000 0.968 164 E CA -0.505 55.974 56.400 0.132 0.000 0.773 164 E CB 0.982 30.746 29.700 0.107 0.000 1.513 164 E HN 1.013 nan 8.360 nan 0.000 0.384 165 A N 2.448 125.107 122.820 -0.268 0.000 2.366 165 A HA 0.644 4.963 4.320 -0.001 0.000 0.249 165 A C -0.159 177.133 177.584 -0.487 0.000 1.084 165 A CA 0.115 51.696 52.037 -0.761 0.000 0.794 165 A CB 0.930 19.422 19.000 -0.848 0.000 1.034 165 A HN 0.459 nan 8.150 nan 0.000 0.491 166 T N 1.586 115.738 114.554 -0.670 0.000 3.578 166 T HA 0.410 4.759 4.350 -0.001 0.000 0.329 166 T C -1.180 173.341 174.700 -0.298 0.000 0.913 166 T CA -0.111 61.824 62.100 -0.274 0.000 1.029 166 T CB -0.030 68.807 68.868 -0.053 0.000 1.045 166 T HN 0.365 nan 8.240 nan 0.000 0.460 167 F N 1.547 121.555 119.950 0.096 0.000 2.404 167 F HA 0.563 5.090 4.527 -0.001 0.000 0.345 167 F C 1.512 177.439 175.800 0.211 0.000 1.110 167 F CA 0.133 58.228 58.000 0.159 0.000 1.130 167 F CB 1.397 40.454 39.000 0.094 0.000 1.129 167 F HN 0.834 nan 8.300 nan 0.000 0.500 168 G N 1.496 110.543 108.800 0.412 0.000 2.162 168 G HA2 0.079 4.039 3.960 -0.001 0.000 0.260 168 G HA3 0.079 4.039 3.960 -0.001 0.000 0.260 168 G C 0.153 175.197 174.900 0.240 0.000 0.976 168 G CA -0.089 45.197 45.100 0.309 0.000 0.655 168 G HN 1.408 nan 8.290 nan 0.000 0.533 169 G N -0.977 107.943 108.800 0.200 0.000 2.488 169 G HA2 0.726 4.686 3.960 -0.001 0.000 0.301 169 G HA3 0.726 4.686 3.960 -0.001 0.000 0.301 169 G C -0.850 174.131 174.900 0.135 0.000 1.339 169 G CA -0.180 45.015 45.100 0.158 0.000 0.803 169 G HN 1.377 nan 8.290 nan 0.000 0.482 170 I N -1.804 118.863 120.570 0.161 0.000 2.785 170 I HA 0.666 4.836 4.170 -0.001 0.000 0.302 170 I C -1.682 174.581 176.117 0.244 0.000 1.069 170 I CA -0.896 60.546 61.300 0.236 0.000 1.045 170 I CB 2.620 40.803 38.000 0.306 0.000 1.236 170 I HN 0.378 nan 8.210 nan 0.000 0.429 171 D N 3.775 124.347 120.400 0.287 0.000 2.277 171 D HA 0.174 4.813 4.640 -0.001 0.000 0.249 171 D C 0.274 176.602 176.300 0.046 0.000 1.134 171 D CA 0.058 54.118 54.000 0.100 0.000 0.863 171 D CB 1.627 42.435 40.800 0.013 0.000 1.143 171 D HN 0.621 nan 8.370 nan 0.000 0.458 172 E N 1.215 121.381 120.200 -0.057 0.000 2.474 172 E HA -0.057 4.293 4.350 -0.001 0.000 0.195 172 E C 1.458 177.769 176.600 -0.482 0.000 1.039 172 E CA 0.038 56.282 56.400 -0.260 0.000 0.881 172 E CB 0.383 29.977 29.700 -0.177 0.000 0.970 172 E HN 0.435 nan 8.360 nan 0.000 0.486 173 S N 0.534 116.043 115.700 -0.319 0.000 2.561 173 S HA -0.009 4.460 4.470 -0.001 0.000 0.225 173 S C 1.663 176.032 174.600 -0.384 0.000 0.977 173 S CA 0.604 58.612 58.200 -0.319 0.000 0.926 173 S CB 0.133 63.197 63.200 -0.228 0.000 0.769 173 S HN -0.071 nan 8.310 nan 0.000 0.533 174 K N 0.384 120.507 120.400 -0.461 0.000 2.353 174 K HA 0.376 4.695 4.320 -0.001 0.000 0.195 174 K C -0.105 176.345 176.600 -0.250 0.000 1.031 174 K CA -0.122 55.882 56.287 -0.472 0.000 1.079 174 K CB 0.396 32.522 32.500 -0.623 0.000 0.857 174 K HN 0.666 nan 8.250 nan 0.000 0.535 175 F N -1.358 118.386 119.950 -0.343 0.000 2.715 175 F HA 0.612 5.139 4.527 -0.001 0.000 0.318 175 F C -1.464 174.258 175.800 -0.130 0.000 1.141 175 F CA -1.527 56.358 58.000 -0.192 0.000 0.950 175 F CB 0.826 39.737 39.000 -0.147 0.000 1.374 175 F HN -0.371 nan 8.300 nan 0.000 0.477 176 K N 1.400 121.855 120.400 0.091 0.000 2.385 176 K HA 0.818 5.137 4.320 -0.001 0.000 0.248 176 K C -0.006 176.694 176.600 0.166 0.000 0.955 176 K CA -0.201 56.094 56.287 0.013 0.000 0.816 176 K CB 1.130 33.605 32.500 -0.042 0.000 1.250 176 K HN 1.915 nan 8.250 nan 0.000 0.434 177 G N 1.617 110.477 108.800 0.100 0.000 2.642 177 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.231 177 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.231 177 G C -1.349 173.647 174.900 0.160 0.000 1.338 177 G CA -0.118 45.043 45.100 0.101 0.000 0.883 177 G HN 0.714 nan 8.290 nan 0.000 0.570 178 D N 0.317 120.765 120.400 0.080 0.000 2.390 178 D HA 0.422 5.062 4.640 -0.001 0.000 0.249 178 D C 1.119 177.391 176.300 -0.047 0.000 1.144 178 D CA 0.119 54.143 54.000 0.041 0.000 0.880 178 D CB 0.815 41.608 40.800 -0.011 0.000 1.182 178 D HN 0.513 nan 8.370 nan 0.000 0.451 179 I N 1.393 121.894 120.570 -0.116 0.000 2.696 179 I HA -0.008 4.162 4.170 -0.001 0.000 0.284 179 I C 0.843 176.581 176.117 -0.632 0.000 1.129 179 I CA 0.562 61.606 61.300 -0.426 0.000 1.410 179 I CB 0.664 38.342 38.000 -0.537 0.000 1.399 179 I HN 0.128 nan 8.210 nan 0.000 0.579 180 T N 4.146 118.271 114.554 -0.715 0.000 2.829 180 T HA 0.335 4.685 4.350 -0.001 0.000 0.280 180 T C -1.097 173.041 174.700 -0.936 0.000 0.999 180 T CA -0.398 61.260 62.100 -0.736 0.000 0.983 180 T CB 0.661 69.245 68.868 -0.473 0.000 0.968 180 T HN 0.302 nan 8.240 nan 0.000 0.446 181 W N 3.257 124.497 121.300 -0.099 0.000 2.335 181 W HA 0.573 5.233 4.660 -0.001 0.000 0.306 181 W C -0.337 176.210 176.519 0.047 0.000 1.216 181 W CA -0.845 56.482 57.345 -0.031 0.000 1.237 181 W CB 0.365 29.827 29.460 0.003 0.000 1.243 181 W HN 0.235 nan 8.180 nan 0.000 0.493 182 L N 6.897 128.252 121.223 0.221 0.000 2.345 182 L HA 0.374 4.713 4.340 -0.001 0.000 0.274 182 L C -2.136 174.847 176.870 0.189 0.000 0.999 182 L CA -2.232 52.723 54.840 0.192 0.000 0.849 182 L CB 1.320 43.421 42.059 0.070 0.000 1.220 182 L HN 0.080 nan 8.230 nan 0.000 0.422 183 P HA 0.099 nan 4.420 nan 0.000 0.278 183 P C -0.122 177.257 177.300 0.132 0.000 1.238 183 P CA -0.277 62.926 63.100 0.171 0.000 0.794 183 P CB 1.296 33.083 31.700 0.145 0.000 0.955 184 V N 4.957 124.956 119.914 0.141 0.000 2.540 184 V HA -0.014 4.106 4.120 -0.001 0.000 0.297 184 V C 2.179 178.291 176.094 0.029 0.000 1.024 184 V CA 0.492 62.851 62.300 0.099 0.000 1.105 184 V CB -0.204 31.694 31.823 0.125 0.000 0.938 184 V HN 0.585 nan 8.190 nan 0.000 0.482 185 R N 3.537 124.043 120.500 0.011 0.000 2.093 185 R HA 0.139 4.478 4.340 -0.001 0.000 0.224 185 R C 0.777 177.048 176.300 -0.047 0.000 1.101 185 R CA 0.849 56.949 56.100 0.001 0.000 0.979 185 R CB 0.246 30.558 30.300 0.020 0.000 0.877 185 R HN 0.535 nan 8.270 nan 0.000 0.441 186 R N 0.732 121.169 120.500 -0.105 0.000 2.522 186 R HA 0.194 4.534 4.340 -0.001 0.000 0.283 186 R C -1.192 174.884 176.300 -0.372 0.000 1.074 186 R CA -0.534 55.462 56.100 -0.173 0.000 0.925 186 R CB 1.833 32.070 30.300 -0.106 0.000 1.205 186 R HN -0.065 nan 8.270 nan 0.000 0.436 187 K N 2.272 122.362 120.400 -0.518 0.000 2.315 187 K HA 0.340 4.660 4.320 -0.001 0.000 0.291 187 K C 0.250 176.395 176.600 -0.758 0.000 1.074 187 K CA 0.147 55.784 56.287 -1.083 0.000 0.936 187 K CB 1.362 33.331 32.500 -0.884 0.000 1.049 187 K HN 0.776 nan 8.250 nan 0.000 0.471 188 A N 3.006 125.403 122.820 -0.705 0.000 2.409 188 A HA 0.087 4.406 4.320 -0.001 0.000 0.219 188 A C -1.071 176.173 177.584 -0.567 0.000 2.880 188 A CA -0.355 51.392 52.037 -0.482 0.000 1.554 188 A CB 0.068 18.774 19.000 -0.490 0.000 0.225 188 A HN 0.568 nan 8.150 nan 0.000 0.542 189 Y N -2.460 117.773 120.300 -0.111 0.000 2.661 189 Y HA 0.424 4.973 4.550 -0.001 0.000 0.339 189 Y C -1.401 174.509 175.900 0.016 0.000 1.186 189 Y CA -1.405 56.682 58.100 -0.021 0.000 1.137 189 Y CB 0.266 38.692 38.460 -0.057 0.000 1.354 189 Y HN 0.262 nan 8.280 nan 0.000 0.469 190 W N 2.646 124.119 121.300 0.289 0.000 2.581 190 W HA 0.449 5.109 4.660 -0.001 0.000 0.359 190 W C 0.118 176.673 176.519 0.060 0.000 1.167 190 W CA -0.076 57.409 57.345 0.234 0.000 1.517 190 W CB 0.392 30.049 29.460 0.327 0.000 1.519 190 W HN 0.372 nan 8.180 nan 0.000 0.431 191 E N 3.136 123.444 120.200 0.179 0.000 2.279 191 E HA 0.406 4.755 4.350 -0.001 0.000 0.252 191 E C -0.587 175.996 176.600 -0.029 0.000 0.894 191 E CA -0.752 55.656 56.400 0.013 0.000 0.785 191 E CB 1.079 30.802 29.700 0.038 0.000 1.237 191 E HN 0.230 nan 8.360 nan 0.000 0.418 192 V N 1.485 121.318 119.914 -0.135 0.000 3.403 192 V HA 0.469 4.588 4.120 -0.001 0.000 0.305 192 V C 0.246 176.337 176.094 -0.005 0.000 1.060 192 V CA -0.958 61.292 62.300 -0.082 0.000 1.053 192 V CB 1.054 32.755 31.823 -0.203 0.000 1.198 192 V HN 0.696 nan 8.190 nan 0.000 0.447 193 K N 0.962 121.424 120.400 0.102 0.000 2.339 193 K HA 0.305 4.624 4.320 -0.001 0.000 0.286 193 K C -1.124 175.694 176.600 0.362 0.000 1.050 193 K CA -0.451 55.951 56.287 0.191 0.000 0.956 193 K CB 0.338 32.939 32.500 0.168 0.000 0.990 193 K HN 0.612 nan 8.250 nan 0.000 0.475 194 F N 4.469 124.542 119.950 0.204 0.000 2.371 194 F HA 0.190 4.716 4.527 -0.001 0.000 0.363 194 F C 0.625 176.515 175.800 0.151 0.000 1.122 194 F CA -0.689 57.482 58.000 0.284 0.000 1.129 194 F CB 0.813 39.987 39.000 0.290 0.000 1.173 194 F HN 0.753 nan 8.300 nan 0.000 0.489 195 E N 2.894 123.205 120.200 0.184 0.000 2.121 195 E HA 0.260 4.609 4.350 -0.001 0.000 0.194 195 E C 0.705 177.204 176.600 -0.168 0.000 0.940 195 E CA 0.221 56.612 56.400 -0.015 0.000 0.884 195 E CB 0.182 29.927 29.700 0.075 0.000 0.874 195 E HN 0.660 nan 8.360 nan 0.000 0.471 196 G N 0.390 109.142 108.800 -0.081 0.000 2.600 196 G HA2 0.687 4.647 3.960 -0.001 0.000 0.303 196 G HA3 0.687 4.647 3.960 -0.001 0.000 0.303 196 G C -1.403 173.282 174.900 -0.357 0.000 1.253 196 G CA -0.485 44.538 45.100 -0.128 0.000 0.974 196 G HN 0.104 nan 8.290 nan 0.000 0.483 197 I N 0.519 120.695 120.570 -0.657 0.000 2.611 197 I HA 0.580 4.749 4.170 -0.001 0.000 0.287 197 I C -0.259 175.268 176.117 -0.982 0.000 1.184 197 I CA -0.369 60.525 61.300 -0.677 0.000 1.054 197 I CB 1.819 39.563 38.000 -0.427 0.000 1.257 197 I HN 0.824 nan 8.210 nan 0.000 0.435 198 G N 6.711 114.958 108.800 -0.923 0.000 2.718 198 G HA2 0.696 4.655 3.960 -0.001 0.000 0.295 198 G HA3 0.696 4.655 3.960 -0.001 0.000 0.295 198 G C -2.139 172.515 174.900 -0.410 0.000 1.421 198 G CA -0.614 44.016 45.100 -0.784 0.000 0.902 198 G HN 0.649 nan 8.290 nan 0.000 0.501 199 L N 1.211 122.269 121.223 -0.275 0.000 2.580 199 L HA 0.700 5.040 4.340 -0.001 0.000 0.266 199 L C 0.551 177.359 176.870 -0.104 0.000 0.955 199 L CA 0.782 55.502 54.840 -0.200 0.000 0.886 199 L CB 1.464 43.343 42.059 -0.299 0.000 1.263 199 L HN 2.138 nan 8.230 nan 0.000 0.406 200 G N 3.685 112.459 108.800 -0.044 0.000 2.650 200 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.264 200 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.264 200 G C 0.190 175.089 174.900 -0.002 0.000 1.263 200 G CA 0.494 45.583 45.100 -0.018 0.000 0.960 200 G HN 0.668 nan 8.290 nan 0.000 0.548 201 D N 2.323 122.718 120.400 -0.009 0.000 2.389 201 D HA 0.253 4.893 4.640 -0.001 0.000 0.206 201 D C 0.642 176.946 176.300 0.006 0.000 1.055 201 D CA 0.814 54.814 54.000 0.001 0.000 0.856 201 D CB 0.319 41.114 40.800 -0.008 0.000 0.957 201 D HN 0.620 nan 8.370 nan 0.000 0.509 202 E N 0.286 120.478 120.200 -0.012 0.000 2.155 202 E HA 0.259 4.608 4.350 -0.001 0.000 0.264 202 E C -1.158 175.420 176.600 -0.037 0.000 0.886 202 E CA -0.772 55.618 56.400 -0.016 0.000 0.752 202 E CB 1.924 31.602 29.700 -0.037 0.000 1.133 202 E HN -0.043 nan 8.360 nan 0.000 0.414 203 Y N 2.434 122.676 120.300 -0.097 0.000 2.338 203 Y HA 0.529 5.078 4.550 -0.001 0.000 0.328 203 Y C -0.883 174.941 175.900 -0.126 0.000 0.965 203 Y CA -1.065 56.965 58.100 -0.116 0.000 1.208 203 Y CB 0.887 39.287 38.460 -0.099 0.000 1.132 203 Y HN 0.656 nan 8.280 nan 0.000 0.469 204 A N 5.043 127.706 122.820 -0.261 0.000 2.316 204 A HA 0.619 4.939 4.320 -0.001 0.000 0.284 204 A C -0.660 176.897 177.584 -0.044 0.000 1.115 204 A CA -0.584 51.381 52.037 -0.121 0.000 0.812 204 A CB 0.493 19.366 19.000 -0.212 0.000 1.064 204 A HN 0.809 nan 8.150 nan 0.000 0.489 205 E N 1.274 121.467 120.200 -0.011 0.000 2.199 205 E HA 0.500 4.849 4.350 -0.001 0.000 0.265 205 E C -1.230 175.251 176.600 -0.197 0.000 0.882 205 E CA -0.355 56.027 56.400 -0.030 0.000 0.759 205 E CB 1.746 31.449 29.700 0.004 0.000 1.148 205 E HN 0.588 nan 8.360 nan 0.000 0.412 206 L N 1.924 122.962 121.223 -0.308 0.000 2.331 206 L HA 0.564 4.903 4.340 -0.001 0.000 0.275 206 L C 0.013 176.702 176.870 -0.302 0.000 1.022 206 L CA -0.735 53.795 54.840 -0.516 0.000 0.812 206 L CB 1.280 42.734 42.059 -1.008 0.000 1.257 206 L HN 0.452 nan 8.230 nan 0.000 0.435 207 E N 0.667 120.717 120.200 -0.249 0.000 2.275 207 E HA 0.276 4.626 4.350 -0.001 0.000 0.270 207 E C -0.628 176.042 176.600 0.116 0.000 0.882 207 E CA -0.511 55.868 56.400 -0.034 0.000 0.758 207 E CB 1.978 31.667 29.700 -0.017 0.000 1.195 207 E HN 0.670 nan 8.360 nan 0.000 0.419 208 S N 1.019 116.787 115.700 0.114 0.000 3.587 208 S HA -0.174 4.296 4.470 -0.001 0.000 0.337 208 S C -0.308 174.447 174.600 0.259 0.000 1.119 208 S CA 0.856 59.149 58.200 0.155 0.000 0.976 208 S CB -1.350 61.917 63.200 0.112 0.000 0.922 208 S HN 0.494 nan 8.310 nan 0.000 0.503 209 H N -0.154 118.955 119.070 0.066 0.000 2.544 209 H HA 0.804 5.359 4.556 -0.001 0.000 0.342 209 H C 0.798 176.224 175.328 0.163 0.000 1.185 209 H CA 0.411 56.526 56.048 0.113 0.000 1.264 209 H CB 1.229 31.058 29.762 0.112 0.000 1.607 209 H HN 0.357 nan 8.280 nan 0.000 0.550 213 A N 2.405 125.021 122.820 -0.340 0.000 2.415 213 A HA 0.575 4.895 4.320 -0.001 0.000 0.309 213 A C -0.148 177.266 177.584 -0.284 0.000 1.356 213 A CA -0.220 51.642 52.037 -0.291 0.000 0.998 213 A CB -0.818 17.929 19.000 -0.421 0.000 1.145 213 A HN 0.906 nan 8.150 nan 0.000 0.545 214 I N 2.816 123.248 120.570 -0.230 0.000 2.574 214 I HA 0.012 4.181 4.170 -0.001 0.000 0.291 214 I C 0.340 176.445 176.117 -0.020 0.000 1.131 214 I CA 0.397 61.590 61.300 -0.179 0.000 1.352 214 I CB 0.040 37.927 38.000 -0.187 0.000 1.431 214 I HN 0.439 nan 8.210 nan 0.000 0.543 215 D N 4.894 125.222 120.400 -0.121 0.000 2.456 215 D HA 0.097 4.737 4.640 -0.001 0.000 0.219 215 D C 1.267 177.451 176.300 -0.194 0.000 1.126 215 D CA -0.011 53.908 54.000 -0.134 0.000 0.890 215 D CB 0.986 41.707 40.800 -0.131 0.000 1.025 215 D HN 0.612 nan 8.370 nan 0.000 0.511 216 T N -0.483 113.883 114.554 -0.314 0.000 3.113 216 T HA 0.085 4.434 4.350 -0.001 0.000 0.256 216 T C 1.483 176.025 174.700 -0.264 0.000 1.131 216 T CA 0.148 62.006 62.100 -0.404 0.000 1.074 216 T CB 0.249 68.598 68.868 -0.864 0.000 0.944 216 T HN 0.237 nan 8.240 nan 0.000 0.516 217 G N 1.067 109.746 108.800 -0.201 0.000 3.383 217 G HA2 0.398 4.358 3.960 -0.001 0.000 0.251 217 G HA3 0.398 4.358 3.960 -0.001 0.000 0.251 217 G C -0.044 174.788 174.900 -0.113 0.000 1.203 217 G CA -0.318 44.685 45.100 -0.162 0.000 0.852 217 G HN 0.529 nan 8.290 nan 0.000 0.531 218 T N -1.043 113.464 114.554 -0.078 0.000 2.907 218 T HA 0.394 4.743 4.350 -0.001 0.000 0.292 218 T C 0.974 175.678 174.700 0.007 0.000 1.043 218 T CA -0.495 61.586 62.100 -0.032 0.000 1.003 218 T CB 2.026 70.879 68.868 -0.025 0.000 1.084 218 T HN -0.052 nan 8.240 nan 0.000 0.483 219 S N 0.560 116.281 115.700 0.035 0.000 2.470 219 S HA 0.258 4.728 4.470 -0.001 0.000 0.222 219 S C 0.766 175.411 174.600 0.076 0.000 1.024 219 S CA 0.208 58.450 58.200 0.070 0.000 0.931 219 S CB -0.180 63.058 63.200 0.065 0.000 0.791 219 S HN 0.468 nan 8.310 nan 0.000 0.513 220 L N -0.313 120.948 121.223 0.065 0.000 2.794 220 L HA 0.668 5.008 4.340 -0.001 0.000 0.247 220 L C -0.682 176.232 176.870 0.073 0.000 1.765 220 L CA -1.132 53.758 54.840 0.083 0.000 1.880 220 L CB 0.370 42.481 42.059 0.086 0.000 2.151 220 L HN 0.002 nan 8.230 nan 0.000 0.571 221 I N -0.885 119.742 120.570 0.094 0.000 2.785 221 I HA 0.497 4.666 4.170 -0.001 0.000 0.302 221 I C -1.046 175.124 176.117 0.088 0.000 1.069 221 I CA -0.402 60.945 61.300 0.079 0.000 1.045 221 I CB 2.285 40.375 38.000 0.150 0.000 1.236 221 I HN 0.346 nan 8.210 nan 0.000 0.429 222 T N 5.258 119.856 114.554 0.074 0.000 3.031 222 T HA 0.543 4.893 4.350 -0.001 0.000 0.305 222 T C -0.902 173.877 174.700 0.131 0.000 0.985 222 T CA -0.342 61.818 62.100 0.101 0.000 1.008 222 T CB 1.083 70.020 68.868 0.115 0.000 1.005 222 T HN 0.088 nan 8.240 nan 0.000 0.444 223 L N 4.948 126.254 121.223 0.138 0.000 2.322 223 L HA 0.678 5.018 4.340 -0.001 0.000 0.269 223 L C -2.115 174.841 176.870 0.142 0.000 1.012 223 L CA -2.688 52.266 54.840 0.190 0.000 0.815 223 L CB 0.864 43.036 42.059 0.187 0.000 1.295 223 L HN 0.318 nan 8.230 nan 0.000 0.438 224 P HA 0.067 nan 4.420 nan 0.000 0.270 224 P C 0.500 177.835 177.300 0.059 0.000 1.227 224 P CA 0.063 63.217 63.100 0.091 0.000 0.788 224 P CB 0.432 32.178 31.700 0.078 0.000 0.926 225 S N -0.068 115.650 115.700 0.030 0.000 2.387 225 S HA -0.074 4.395 4.470 -0.001 0.000 0.226 225 S C 2.198 176.808 174.600 0.018 0.000 1.026 225 S CA 1.108 59.323 58.200 0.025 0.000 0.972 225 S CB -1.727 61.488 63.200 0.025 0.000 0.814 225 S HN 0.544 nan 8.310 nan 0.000 0.477 226 G N 2.793 111.605 108.800 0.020 0.000 2.513 226 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 226 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 226 G C 1.424 176.317 174.900 -0.011 0.000 1.160 226 G CA 1.317 46.421 45.100 0.007 0.000 0.767 226 G HN 0.560 nan 8.290 nan 0.000 0.571 227 L N 0.555 121.777 121.223 -0.002 0.000 2.141 227 L HA 0.083 4.423 4.340 -0.001 0.000 0.209 227 L C 3.263 180.097 176.870 -0.060 0.000 1.094 227 L CA 0.955 55.773 54.840 -0.037 0.000 0.763 227 L CB -0.438 41.610 42.059 -0.017 0.000 0.908 227 L HN 0.259 nan 8.230 nan 0.000 0.437 228 A N -0.107 122.689 122.820 -0.040 0.000 1.968 228 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 228 A C 2.242 179.718 177.584 -0.179 0.000 1.169 228 A CA 1.345 53.336 52.037 -0.077 0.000 0.638 228 A CB -0.245 18.738 19.000 -0.028 0.000 0.812 228 A HN 0.433 nan 8.150 nan 0.000 0.446 229 E N -1.107 119.015 120.200 -0.129 0.000 2.086 229 E HA -0.042 4.307 4.350 -0.001 0.000 0.190 229 E C 2.054 178.574 176.600 -0.134 0.000 0.975 229 E CA 0.468 56.775 56.400 -0.154 0.000 0.813 229 E CB -0.193 29.481 29.700 -0.043 0.000 0.768 229 E HN 0.535 nan 8.360 nan 0.000 0.457 230 M N 0.617 120.158 119.600 -0.098 0.000 2.352 230 M HA -0.286 4.193 4.480 -0.001 0.000 0.260 230 M C 2.318 178.546 176.300 -0.120 0.000 1.068 230 M CA 1.779 57.023 55.300 -0.093 0.000 1.082 230 M CB -0.454 32.088 32.600 -0.097 0.000 1.262 230 M HN 0.161 nan 8.290 nan 0.000 0.444 231 I N 0.331 120.812 120.570 -0.148 0.000 2.194 231 I HA -0.381 3.788 4.170 -0.001 0.000 0.246 231 I C 1.830 177.848 176.117 -0.166 0.000 1.093 231 I CA 1.966 63.163 61.300 -0.172 0.000 1.355 231 I CB -0.461 37.418 38.000 -0.202 0.000 1.046 231 I HN 0.477 nan 8.210 nan 0.000 0.413 232 N N 0.005 118.571 118.700 -0.224 0.000 2.216 232 N HA -0.109 4.631 4.740 -0.001 0.000 0.183 232 N C 1.931 177.349 175.510 -0.154 0.000 1.017 232 N CA 0.938 53.832 53.050 -0.260 0.000 0.861 232 N CB -0.171 37.945 38.487 -0.618 0.000 0.986 232 N HN 0.356 nan 8.380 nan 0.000 0.428 233 A N 1.966 124.708 122.820 -0.131 0.000 1.851 233 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 233 A C 1.984 179.538 177.584 -0.050 0.000 1.195 233 A CA 1.619 53.617 52.037 -0.064 0.000 0.622 233 A CB -0.583 18.385 19.000 -0.054 0.000 0.831 233 A HN 0.387 nan 8.150 nan 0.000 0.444 234 E N 0.322 120.485 120.200 -0.063 0.000 2.106 234 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 234 E C 1.829 178.412 176.600 -0.028 0.000 0.984 234 E CA 1.369 57.741 56.400 -0.047 0.000 0.806 234 E CB -0.594 29.069 29.700 -0.063 0.000 0.750 234 E HN 0.888 nan 8.360 nan 0.000 0.458 235 I N -2.368 118.190 120.570 -0.020 0.000 3.564 235 I HA 0.309 4.479 4.170 -0.001 0.000 0.294 235 I C 1.280 177.407 176.117 0.015 0.000 1.289 235 I CA 0.655 61.974 61.300 0.031 0.000 1.325 235 I CB 0.045 38.130 38.000 0.142 0.000 1.039 235 I HN 0.194 nan 8.210 nan 0.000 0.474 236 G N 1.220 110.018 108.800 -0.004 0.000 2.179 236 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.220 236 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.220 236 G C 0.398 175.305 174.900 0.012 0.000 0.990 236 G CA -0.128 44.972 45.100 0.000 0.000 0.646 236 G HN 0.876 nan 8.290 nan 0.000 0.517 237 A N 0.342 123.176 122.820 0.022 0.000 2.425 237 A HA 0.648 4.968 4.320 -0.001 0.000 0.249 237 A C 0.373 178.073 177.584 0.194 0.000 1.084 237 A CA 0.385 52.475 52.037 0.088 0.000 0.781 237 A CB 0.551 19.610 19.000 0.098 0.000 1.019 237 A HN 0.196 nan 8.150 nan 0.000 0.490 238 K N 1.307 121.824 120.400 0.194 0.000 2.375 238 K HA 0.308 4.628 4.320 -0.001 0.000 0.249 238 K C -0.829 175.787 176.600 0.026 0.000 0.942 238 K CA -0.911 55.487 56.287 0.185 0.000 0.806 238 K CB 1.975 34.500 32.500 0.041 0.000 1.227 238 K HN 0.670 nan 8.250 nan 0.000 0.430 239 K N 1.337 121.589 120.400 -0.248 0.000 2.307 239 K HA 0.117 4.436 4.320 -0.001 0.000 0.285 239 K C 0.537 176.998 176.600 -0.231 0.000 1.073 239 K CA 0.026 55.985 56.287 -0.547 0.000 0.996 239 K CB -0.066 32.048 32.500 -0.643 0.000 0.994 239 K HN 0.747 nan 8.250 nan 0.000 0.452 240 G N 2.620 111.298 108.800 -0.205 0.000 2.485 240 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.260 240 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.260 240 G C 0.328 175.212 174.900 -0.025 0.000 1.459 240 G CA -0.415 44.573 45.100 -0.188 0.000 1.060 240 G HN 0.757 nan 8.290 nan 0.000 0.546 241 W N -0.559 120.711 121.300 -0.049 0.000 2.258 241 W HA -0.113 4.546 4.660 -0.001 0.000 0.302 241 W C 1.705 178.194 176.519 -0.050 0.000 1.241 241 W CA 1.731 59.051 57.345 -0.041 0.000 1.246 241 W CB -1.239 28.203 29.460 -0.030 0.000 1.134 241 W HN 0.279 nan 8.180 nan 0.000 0.531 242 T N -1.292 113.342 114.554 0.135 0.000 3.571 242 T HA 0.408 4.758 4.350 -0.001 0.000 0.292 242 T C 0.921 175.609 174.700 -0.020 0.000 0.994 242 T CA 0.298 62.432 62.100 0.056 0.000 0.996 242 T CB -0.079 68.826 68.868 0.063 0.000 1.185 242 T HN 0.243 nan 8.240 nan 0.000 0.482 243 G N 1.615 110.367 108.800 -0.081 0.000 2.168 243 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.257 243 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.257 243 G C 0.021 174.814 174.900 -0.178 0.000 0.997 243 G CA 0.338 45.348 45.100 -0.149 0.000 0.708 243 G HN 0.516 nan 8.290 nan 0.000 0.520 244 Q N -1.280 118.427 119.800 -0.155 0.000 2.241 244 Q HA 0.746 5.086 4.340 -0.001 0.000 0.262 244 Q C -0.744 175.199 176.000 -0.095 0.000 1.014 244 Q CA -0.777 54.983 55.803 -0.071 0.000 0.885 244 Q CB 0.783 29.505 28.738 -0.026 0.000 1.311 244 Q HN 0.276 nan 8.270 nan 0.000 0.461 245 Y N 0.080 120.371 120.300 -0.015 0.000 2.331 245 Y HA 0.413 4.962 4.550 -0.001 0.000 0.338 245 Y C 0.115 175.985 175.900 -0.050 0.000 0.992 245 Y CA -0.483 57.600 58.100 -0.029 0.000 1.121 245 Y CB 1.612 40.066 38.460 -0.010 0.000 1.184 245 Y HN 0.532 nan 8.280 nan 0.000 0.469 246 T N 2.766 117.333 114.554 0.022 0.000 2.943 246 T HA 0.836 5.185 4.350 -0.001 0.000 0.284 246 T C -0.520 174.157 174.700 -0.038 0.000 1.015 246 T CA -0.850 61.224 62.100 -0.044 0.000 1.042 246 T CB 1.248 70.020 68.868 -0.161 0.000 1.055 246 T HN 0.561 nan 8.240 nan 0.000 0.500 247 L N -1.239 119.951 121.223 -0.056 0.000 2.303 247 L HA 0.821 5.160 4.340 -0.001 0.000 0.256 247 L C -0.911 175.913 176.870 -0.076 0.000 1.034 247 L CA -1.389 53.417 54.840 -0.057 0.000 0.832 247 L CB 1.428 43.459 42.059 -0.046 0.000 1.403 247 L HN 0.602 nan 8.230 nan 0.000 0.419 248 D N -0.129 120.230 120.400 -0.067 0.000 2.336 248 D HA 0.209 4.848 4.640 -0.001 0.000 0.249 248 D C 0.784 177.044 176.300 -0.067 0.000 1.213 248 D CA -0.277 53.684 54.000 -0.064 0.000 0.870 248 D CB 1.323 42.093 40.800 -0.050 0.000 1.076 248 D HN 0.675 nan 8.370 nan 0.000 0.483 249 c N 3.464 122.028 118.600 -0.061 0.000 2.395 249 c HA -0.184 4.385 4.570 -0.001 0.000 0.287 249 c C 1.737 175.796 174.090 -0.052 0.000 1.281 249 c CA 0.981 57.275 56.329 -0.058 0.000 1.818 249 c CB -1.661 40.831 42.510 -0.030 0.000 1.990 249 c HN 0.734 nan 8.230 nan 0.000 0.516 250 N N 0.076 118.753 118.700 -0.039 0.000 2.422 250 N HA -0.051 4.688 4.740 -0.001 0.000 0.181 250 N C 1.527 177.015 175.510 -0.037 0.000 1.080 250 N CA 1.229 54.266 53.050 -0.022 0.000 0.893 250 N CB -0.293 38.191 38.487 -0.005 0.000 0.973 250 N HN 0.685 nan 8.380 nan 0.000 0.456 251 T N -1.572 112.945 114.554 -0.062 0.000 3.067 251 T HA 0.113 4.462 4.350 -0.001 0.000 0.261 251 T C 1.649 176.280 174.700 -0.114 0.000 1.110 251 T CA 0.059 62.120 62.100 -0.065 0.000 1.113 251 T CB -0.001 68.832 68.868 -0.057 0.000 0.917 251 T HN 0.056 nan 8.240 nan 0.000 0.499 252 R N 1.688 122.069 120.500 -0.200 0.000 2.153 252 R HA -0.142 4.198 4.340 -0.001 0.000 0.252 252 R C 1.527 177.647 176.300 -0.300 0.000 1.158 252 R CA 1.836 57.695 56.100 -0.403 0.000 0.975 252 R CB -0.567 29.261 30.300 -0.787 0.000 0.871 252 R HN 0.467 nan 8.270 nan 0.000 0.450 253 D N -0.238 120.101 120.400 -0.102 0.000 2.347 253 D HA -0.047 4.593 4.640 -0.001 0.000 0.215 253 D C 0.632 176.935 176.300 0.004 0.000 0.976 253 D CA 0.859 54.870 54.000 0.019 0.000 0.884 253 D CB -0.124 40.734 40.800 0.098 0.000 0.915 253 D HN 0.397 nan 8.370 nan 0.000 0.526 254 N N -0.591 118.092 118.700 -0.028 0.000 2.203 254 N HA 0.158 4.897 4.740 -0.001 0.000 0.207 254 N C 0.041 175.547 175.510 -0.007 0.000 1.130 254 N CA -0.170 52.875 53.050 -0.009 0.000 0.861 254 N CB 1.098 39.578 38.487 -0.010 0.000 1.005 254 N HN -0.022 nan 8.380 nan 0.000 0.507 255 L N 1.048 122.259 121.223 -0.021 0.000 2.387 255 L HA 0.546 4.885 4.340 -0.001 0.000 0.266 255 L C -2.097 174.817 176.870 0.073 0.000 1.059 255 L CA -1.877 52.981 54.840 0.030 0.000 0.801 255 L CB 0.541 42.623 42.059 0.038 0.000 1.223 255 L HN -0.101 nan 8.230 nan 0.000 0.456 256 P HA 0.277 nan 4.420 nan 0.000 0.285 256 P C -1.464 175.924 177.300 0.145 0.000 1.269 256 P CA -0.761 62.393 63.100 0.090 0.000 0.844 256 P CB 0.681 32.405 31.700 0.039 0.000 1.094 257 D N 0.270 120.741 120.400 0.118 0.000 2.419 257 D HA 0.093 4.733 4.640 -0.001 0.000 0.236 257 D C -0.208 176.107 176.300 0.025 0.000 1.165 257 D CA 0.355 54.441 54.000 0.143 0.000 0.882 257 D CB 0.126 40.990 40.800 0.108 0.000 1.201 257 D HN 0.131 nan 8.370 nan 0.000 0.443 258 L N 2.675 123.892 121.223 -0.011 0.000 2.282 258 L HA 0.431 4.770 4.340 -0.001 0.000 0.288 258 L C -0.917 175.847 176.870 -0.176 0.000 1.033 258 L CA -0.342 54.326 54.840 -0.287 0.000 0.807 258 L CB 0.862 42.645 42.059 -0.460 0.000 1.209 258 L HN 0.255 nan 8.230 nan 0.000 0.423 259 I N 5.490 125.905 120.570 -0.258 0.000 2.377 259 I HA 0.386 4.556 4.170 -0.001 0.000 0.293 259 I C -0.761 175.157 176.117 -0.331 0.000 0.987 259 I CA -0.103 61.114 61.300 -0.138 0.000 1.185 259 I CB 1.091 39.085 38.000 -0.009 0.000 1.341 259 I HN 0.393 nan 8.210 nan 0.000 0.455 260 F N 4.417 124.348 119.950 -0.032 0.000 2.450 260 F HA 0.462 4.988 4.527 -0.001 0.000 0.332 260 F C 0.339 176.012 175.800 -0.212 0.000 1.093 260 F CA -0.619 57.267 58.000 -0.191 0.000 1.003 260 F CB 1.392 40.044 39.000 -0.580 0.000 1.151 260 F HN 0.406 nan 8.300 nan 0.000 0.474 261 N N 3.084 121.788 118.700 0.008 0.000 2.540 261 N HA 0.277 5.016 4.740 -0.001 0.000 0.275 261 N C -1.947 173.680 175.510 0.195 0.000 1.053 261 N CA -0.352 52.755 53.050 0.095 0.000 0.876 261 N CB 0.522 39.097 38.487 0.148 0.000 1.284 261 N HN 0.212 nan 8.380 nan 0.000 0.518 262 F N 2.259 122.463 119.950 0.424 0.000 2.410 262 F HA 0.327 4.853 4.527 -0.001 0.000 0.349 262 F C 1.589 177.564 175.800 0.293 0.000 1.117 262 F CA -1.038 57.120 58.000 0.264 0.000 1.104 262 F CB 0.667 39.667 39.000 0.001 0.000 1.122 262 F HN 0.566 nan 8.300 nan 0.000 0.483 263 N N 1.931 120.862 118.700 0.386 0.000 2.654 263 N HA -0.252 4.488 4.740 -0.001 0.000 0.248 263 N C 1.018 176.580 175.510 0.087 0.000 1.116 263 N CA 1.520 54.715 53.050 0.241 0.000 0.730 263 N CB -0.748 37.893 38.487 0.257 0.000 1.040 263 N HN 1.111 nan 8.380 nan 0.000 0.548 264 G N -3.697 105.139 108.800 0.060 0.000 2.213 264 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.226 264 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.226 264 G C -0.193 174.603 174.900 -0.173 0.000 0.992 264 G CA 0.216 45.239 45.100 -0.128 0.000 0.632 264 G HN 0.394 nan 8.290 nan 0.000 0.511 265 Y N 0.986 121.384 120.300 0.164 0.000 2.419 265 Y HA 0.707 5.257 4.550 -0.001 0.000 0.328 265 Y C 0.436 176.333 175.900 -0.005 0.000 1.162 265 Y CA -1.222 56.907 58.100 0.048 0.000 1.174 265 Y CB 1.118 39.644 38.460 0.110 0.000 1.228 265 Y HN 0.030 nan 8.280 nan 0.000 0.473 266 N N 1.619 120.253 118.700 -0.111 0.000 2.399 266 N HA 0.468 5.207 4.740 -0.001 0.000 0.295 266 N C -1.770 173.379 175.510 -0.601 0.000 1.048 266 N CA -0.593 52.381 53.050 -0.127 0.000 0.886 266 N CB 0.877 39.334 38.487 -0.048 0.000 1.185 266 N HN 0.364 nan 8.380 nan 0.000 0.487 267 F N -0.057 119.935 119.950 0.069 0.000 2.579 267 F HA 0.327 4.853 4.527 -0.001 0.000 0.325 267 F C 0.253 176.180 175.800 0.213 0.000 1.162 267 F CA -0.712 57.327 58.000 0.066 0.000 0.946 267 F CB 1.493 40.428 39.000 -0.107 0.000 1.211 267 F HN 0.085 nan 8.300 nan 0.000 0.447 268 T N 4.519 119.294 114.554 0.369 0.000 2.907 268 T HA 0.769 5.118 4.350 -0.001 0.000 0.284 268 T C -0.410 174.517 174.700 0.378 0.000 1.004 268 T CA -0.518 61.772 62.100 0.317 0.000 1.063 268 T CB 1.523 70.512 68.868 0.201 0.000 0.992 268 T HN 0.572 nan 8.240 nan 0.000 0.483 269 I N -0.855 119.921 120.570 0.344 0.000 2.512 269 I HA 0.774 4.944 4.170 -0.001 0.000 0.287 269 I C 0.203 176.539 176.117 0.365 0.000 1.069 269 I CA -0.888 60.620 61.300 0.347 0.000 1.056 269 I CB 1.380 39.615 38.000 0.392 0.000 1.229 269 I HN 0.689 nan 8.210 nan 0.000 0.429 270 G N 5.581 114.551 108.800 0.284 0.000 2.634 270 G HA2 0.409 4.368 3.960 -0.001 0.000 0.255 270 G HA3 0.409 4.368 3.960 -0.001 0.000 0.255 270 G C -1.596 173.386 174.900 0.137 0.000 1.205 270 G CA -1.225 44.029 45.100 0.256 0.000 0.884 270 G HN 0.587 nan 8.290 nan 0.000 0.549 271 P HA -0.154 nan 4.420 nan 0.000 0.216 271 P C 0.768 177.690 177.300 -0.631 0.000 1.150 271 P CA 1.280 63.865 63.100 -0.858 0.000 0.837 271 P CB 0.080 31.451 31.700 -0.550 0.000 0.786 272 Y N 0.270 120.446 120.300 -0.207 0.000 2.616 272 Y HA -0.064 4.486 4.550 -0.001 0.000 0.296 272 Y C 2.145 177.992 175.900 -0.089 0.000 1.154 272 Y CA 0.928 58.947 58.100 -0.135 0.000 1.325 272 Y CB -0.593 37.822 38.460 -0.075 0.000 1.007 272 Y HN -0.017 nan 8.280 nan 0.000 0.542 273 D N -1.470 118.965 120.400 0.059 0.000 2.338 273 D HA -0.090 4.549 4.640 -0.001 0.000 0.224 273 D C 1.401 177.790 176.300 0.148 0.000 0.967 273 D CA 0.870 54.937 54.000 0.112 0.000 0.896 273 D CB -0.336 40.561 40.800 0.162 0.000 1.028 273 D HN 0.524 nan 8.370 nan 0.000 0.493 274 Y N 0.188 120.550 120.300 0.103 0.000 2.471 274 Y HA 0.413 4.963 4.550 -0.001 0.000 0.286 274 Y C 0.355 176.286 175.900 0.052 0.000 1.188 274 Y CA -0.207 57.955 58.100 0.102 0.000 1.286 274 Y CB -0.249 38.279 38.460 0.112 0.000 1.072 274 Y HN -0.360 nan 8.280 nan 0.000 0.517 275 T N 1.676 116.139 114.554 -0.152 0.000 2.887 275 T HA 0.619 4.968 4.350 -0.001 0.000 0.288 275 T C -1.420 173.253 174.700 -0.046 0.000 1.021 275 T CA -0.541 61.473 62.100 -0.142 0.000 1.000 275 T CB 1.587 70.266 68.868 -0.314 0.000 1.034 275 T HN 0.111 nan 8.240 nan 0.000 0.467 276 L N 2.183 123.394 121.223 -0.020 0.000 2.370 276 L HA 0.529 4.868 4.340 -0.001 0.000 0.266 276 L C -0.285 176.580 176.870 -0.010 0.000 1.002 276 L CA -0.502 54.338 54.840 0.000 0.000 0.818 276 L CB 2.211 44.279 42.059 0.014 0.000 1.325 276 L HN 0.578 nan 8.230 nan 0.000 0.418 277 E N 1.760 121.958 120.200 -0.003 0.000 2.081 277 E HA 0.409 4.759 4.350 -0.001 0.000 0.276 277 E C -1.323 175.266 176.600 -0.018 0.000 0.950 277 E CA -0.253 56.143 56.400 -0.006 0.000 0.776 277 E CB 1.211 30.916 29.700 0.008 0.000 1.094 277 E HN 0.339 nan 8.360 nan 0.000 0.402 278 V N 4.092 123.995 119.914 -0.018 0.000 2.271 278 V HA 0.098 4.218 4.120 -0.001 0.000 0.259 278 V C -0.207 175.881 176.094 -0.010 0.000 1.030 278 V CA -0.144 62.144 62.300 -0.020 0.000 0.957 278 V CB 0.597 32.410 31.823 -0.018 0.000 1.186 278 V HN 0.821 nan 8.190 nan 0.000 0.471 279 S N 3.017 118.711 115.700 -0.009 0.000 3.963 279 S HA -0.130 4.339 4.470 -0.001 0.000 0.438 279 S C 1.291 175.898 174.600 0.011 0.000 0.879 279 S CA 1.187 59.389 58.200 0.004 0.000 1.262 279 S CB -1.158 62.049 63.200 0.012 0.000 0.850 279 S HN 2.019 nan 8.310 nan 0.000 0.570 280 G N -0.156 108.647 108.800 0.006 0.000 2.184 280 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.264 280 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.264 280 G C 0.002 174.900 174.900 -0.003 0.000 0.975 280 G CA 0.655 45.760 45.100 0.008 0.000 0.642 280 G HN 2.214 nan 8.290 nan 0.000 0.536 281 S N -1.264 114.428 115.700 -0.013 0.000 2.547 281 S HA 0.724 5.193 4.470 -0.001 0.000 0.281 281 S C 0.010 174.585 174.600 -0.041 0.000 1.118 281 S CA -0.245 57.931 58.200 -0.039 0.000 0.947 281 S CB 2.136 65.300 63.200 -0.060 0.000 1.053 281 S HN 0.864 nan 8.310 nan 0.000 0.482 282 c N 3.182 121.750 118.600 -0.052 0.000 2.362 282 c HA 0.854 5.424 4.570 -0.001 0.000 0.363 282 c C 0.507 174.570 174.090 -0.046 0.000 1.220 282 c CA -0.861 55.440 56.329 -0.046 0.000 2.379 282 c CB -0.167 42.307 42.510 -0.060 0.000 2.351 282 c HN 0.981 nan 8.230 nan 0.000 0.582 283 I N -1.058 119.497 120.570 -0.025 0.000 3.042 283 I HA 0.634 4.804 4.170 -0.001 0.000 0.310 283 I C -0.213 175.919 176.117 0.026 0.000 1.117 283 I CA -0.262 61.038 61.300 0.001 0.000 1.003 283 I CB 1.789 39.796 38.000 0.013 0.000 1.228 283 I HN 0.553 nan 8.210 nan 0.000 0.443 284 S N 2.344 118.087 115.700 0.071 0.000 2.548 284 S HA 0.525 4.994 4.470 -0.001 0.000 0.277 284 S C 0.863 175.532 174.600 0.115 0.000 1.315 284 S CA 0.127 58.385 58.200 0.096 0.000 1.050 284 S CB 1.264 64.525 63.200 0.101 0.000 0.918 284 S HN 0.903 nan 8.310 nan 0.000 0.497 285 A N 4.638 127.542 122.820 0.140 0.000 2.251 285 A HA 0.320 4.639 4.320 -0.001 0.000 0.209 285 A C 0.235 177.910 177.584 0.152 0.000 1.187 285 A CA -0.096 52.026 52.037 0.142 0.000 0.823 285 A CB -0.358 18.741 19.000 0.166 0.000 0.846 285 A HN 0.678 nan 8.150 nan 0.000 0.486 286 I N 0.739 121.393 120.570 0.139 0.000 2.342 286 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 286 I C 0.352 176.516 176.117 0.079 0.000 1.010 286 I CA 0.212 61.576 61.300 0.105 0.000 1.308 286 I CB 1.216 39.244 38.000 0.046 0.000 1.400 286 I HN -0.072 nan 8.210 nan 0.000 0.488 287 T N 7.563 122.172 114.554 0.092 0.000 2.924 287 T HA 0.610 4.960 4.350 -0.001 0.000 0.291 287 T C -2.711 172.037 174.700 0.079 0.000 1.045 287 T CA -1.311 60.849 62.100 0.101 0.000 1.015 287 T CB 2.398 71.328 68.868 0.103 0.000 1.103 287 T HN 0.296 nan 8.240 nan 0.000 0.496 288 P HA 0.528 nan 4.420 nan 0.000 0.301 288 P C -1.250 176.059 177.300 0.015 0.000 1.338 288 P CA -0.653 62.479 63.100 0.055 0.000 0.834 288 P CB 0.827 32.571 31.700 0.073 0.000 0.967 289 M N 2.717 122.301 119.600 -0.027 0.000 2.322 289 M HA 0.302 4.781 4.480 -0.001 0.000 0.286 289 M C -1.769 174.384 176.300 -0.245 0.000 1.111 289 M CA -0.257 54.944 55.300 -0.164 0.000 0.941 289 M CB 2.621 35.105 32.600 -0.193 0.000 1.671 289 M HN 0.278 nan 8.290 nan 0.000 0.470 290 D N 3.226 123.440 120.400 -0.310 0.000 2.391 290 D HA 0.546 5.185 4.640 -0.001 0.000 0.245 290 D C -1.233 174.861 176.300 -0.345 0.000 1.069 290 D CA -0.017 53.853 54.000 -0.216 0.000 0.831 290 D CB 1.377 42.125 40.800 -0.087 0.000 1.204 290 D HN 0.212 nan 8.370 nan 0.000 0.503 291 F N 2.761 122.708 119.950 -0.006 0.000 2.408 291 F HA 0.382 4.908 4.527 -0.001 0.000 0.344 291 F C -1.677 174.122 175.800 -0.001 0.000 1.112 291 F CA -2.067 55.934 58.000 0.002 0.000 1.096 291 F CB 1.159 40.158 39.000 -0.001 0.000 1.129 291 F HN 0.129 nan 8.300 nan 0.000 0.486 292 P HA 0.107 nan 4.420 nan 0.000 0.274 292 P C -0.667 176.689 177.300 0.094 0.000 1.237 292 P CA -0.346 62.808 63.100 0.091 0.000 0.793 292 P CB 0.901 32.642 31.700 0.068 0.000 0.977 293 E N 1.686 121.921 120.200 0.057 0.000 2.422 293 E HA 0.042 4.391 4.350 -0.001 0.000 0.260 293 E C -1.305 175.320 176.600 0.042 0.000 1.108 293 E CA -0.752 55.674 56.400 0.043 0.000 0.943 293 E CB -0.134 29.582 29.700 0.028 0.000 0.961 293 E HN 0.417 nan 8.360 nan 0.000 0.443 294 P HA 0.033 nan 4.420 nan 0.000 0.255 294 P C 0.189 177.509 177.300 0.033 0.000 1.427 294 P CA 0.182 63.298 63.100 0.027 0.000 0.863 294 P CB 0.261 31.972 31.700 0.017 0.000 1.444 295 V N -0.368 119.578 119.914 0.052 0.000 2.273 295 V HA 0.044 4.163 4.120 -0.001 0.000 0.242 295 V C 1.793 177.917 176.094 0.050 0.000 1.035 295 V CA 1.620 63.954 62.300 0.057 0.000 1.013 295 V CB -1.499 30.377 31.823 0.088 0.000 0.652 295 V HN 0.255 nan 8.190 nan 0.000 0.452 296 G N 0.705 109.561 108.800 0.093 0.000 2.716 296 G HA2 0.222 4.181 3.960 -0.001 0.000 0.251 296 G HA3 0.222 4.181 3.960 -0.001 0.000 0.251 296 G C -2.661 172.232 174.900 -0.012 0.000 1.224 296 G CA -0.538 44.608 45.100 0.076 0.000 0.891 296 G HN 0.303 nan 8.290 nan 0.000 0.561 297 P HA 0.276 nan 4.420 nan 0.000 0.267 297 P C -0.605 176.646 177.300 -0.081 0.000 1.209 297 P CA 0.091 63.056 63.100 -0.225 0.000 0.763 297 P CB 0.883 32.069 31.700 -0.856 0.000 0.816 298 L N 3.292 124.575 121.223 0.100 0.000 2.455 298 L HA 0.784 5.123 4.340 -0.001 0.000 0.264 298 L C -1.081 175.890 176.870 0.168 0.000 0.968 298 L CA -0.734 54.157 54.840 0.085 0.000 0.827 298 L CB 1.864 43.864 42.059 -0.099 0.000 1.317 298 L HN 0.356 nan 8.230 nan 0.000 0.407 299 A N 4.816 127.709 122.820 0.122 0.000 2.282 299 A HA 0.824 5.143 4.320 -0.001 0.000 0.319 299 A C -0.761 176.754 177.584 -0.115 0.000 1.121 299 A CA -0.564 51.516 52.037 0.070 0.000 0.836 299 A CB 0.736 19.720 19.000 -0.027 0.000 1.146 299 A HN 0.578 nan 8.150 nan 0.000 0.494 300 I N 2.497 123.012 120.570 -0.092 0.000 2.437 300 I HA 0.215 4.385 4.170 -0.001 0.000 0.279 300 I C -0.451 175.547 176.117 -0.199 0.000 1.028 300 I CA -0.346 60.858 61.300 -0.160 0.000 1.142 300 I CB 0.663 38.638 38.000 -0.041 0.000 1.266 300 I HN 0.239 nan 8.210 nan 0.000 0.461 301 V N 6.121 125.835 119.914 -0.334 0.000 2.432 301 V HA 0.667 4.786 4.120 -0.001 0.000 0.271 301 V C 0.911 176.874 176.094 -0.218 0.000 1.046 301 V CA -0.111 61.957 62.300 -0.387 0.000 0.945 301 V CB 0.825 32.179 31.823 -0.782 0.000 0.992 301 V HN 0.892 nan 8.190 nan 0.000 0.471 302 G N 2.396 111.142 108.800 -0.091 0.000 3.234 302 G HA2 0.314 4.274 3.960 -0.001 0.000 0.159 302 G HA3 0.314 4.274 3.960 -0.001 0.000 0.159 302 G C 0.330 175.232 174.900 0.003 0.000 1.175 302 G CA -0.011 45.056 45.100 -0.055 0.000 0.900 302 G HN 0.517 nan 8.290 nan 0.000 0.621 303 D N 0.717 121.117 120.400 -0.001 0.000 2.268 303 D HA -0.303 4.337 4.640 -0.001 0.000 0.189 303 D C 2.664 179.000 176.300 0.060 0.000 1.010 303 D CA 2.090 56.102 54.000 0.020 0.000 0.862 303 D CB -0.981 39.878 40.800 0.099 0.000 0.943 303 D HN 0.409 nan 8.370 nan 0.000 0.451 304 A N 0.369 123.252 122.820 0.105 0.000 1.929 304 A HA -0.256 4.063 4.320 -0.001 0.000 0.221 304 A C 2.181 179.859 177.584 0.157 0.000 1.211 304 A CA 2.124 54.243 52.037 0.137 0.000 0.657 304 A CB -1.101 18.003 19.000 0.172 0.000 0.827 304 A HN 0.324 nan 8.150 nan 0.000 0.462 305 F N -0.709 119.235 119.950 -0.008 0.000 2.188 305 F HA 0.065 4.591 4.527 -0.001 0.000 0.289 305 F C 1.830 177.631 175.800 0.003 0.000 1.082 305 F CA 0.922 58.904 58.000 -0.031 0.000 1.282 305 F CB -0.103 38.757 39.000 -0.233 0.000 1.060 305 F HN 0.100 nan 8.300 nan 0.000 0.493 306 L N 1.098 122.392 121.223 0.117 0.000 2.127 306 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 306 L C 2.338 179.146 176.870 -0.104 0.000 1.089 306 L CA 1.573 56.417 54.840 0.007 0.000 0.757 306 L CB -1.499 40.517 42.059 -0.071 0.000 0.899 306 L HN 0.208 nan 8.230 nan 0.000 0.434 307 R N -0.323 120.106 120.500 -0.119 0.000 2.357 307 R HA -0.167 4.172 4.340 -0.001 0.000 0.202 307 R C 1.700 177.900 176.300 -0.166 0.000 1.047 307 R CA 0.926 56.923 56.100 -0.172 0.000 1.034 307 R CB 0.104 30.358 30.300 -0.076 0.000 0.875 307 R HN 0.025 nan 8.270 nan 0.000 0.473 308 K N -1.109 119.201 120.400 -0.150 0.000 2.440 308 K HA 0.132 4.451 4.320 -0.001 0.000 0.207 308 K C -1.329 175.017 176.600 -0.423 0.000 1.112 308 K CA 0.182 56.339 56.287 -0.217 0.000 1.036 308 K CB 0.575 32.985 32.500 -0.149 0.000 0.935 308 K HN 0.057 nan 8.250 nan 0.000 0.564 309 Y N 0.070 120.241 120.300 -0.216 0.000 2.354 309 Y HA 0.261 4.811 4.550 -0.001 0.000 0.330 309 Y C -1.043 174.836 175.900 -0.034 0.000 1.011 309 Y CA -1.616 56.410 58.100 -0.124 0.000 1.099 309 Y CB 0.997 39.331 38.460 -0.209 0.000 1.179 309 Y HN -0.084 nan 8.280 nan 0.000 0.442 310 Y N 3.704 124.004 120.300 -0.001 0.000 2.526 310 Y HA 0.338 4.888 4.550 -0.001 0.000 0.330 310 Y C 0.174 176.000 175.900 -0.123 0.000 1.156 310 Y CA -0.394 57.702 58.100 -0.006 0.000 1.419 310 Y CB 0.465 38.930 38.460 0.008 0.000 1.250 310 Y HN 0.582 nan 8.280 nan 0.000 0.540 311 S N 5.932 121.407 115.700 -0.375 0.000 2.621 311 S HA 0.718 5.187 4.470 -0.001 0.000 0.302 311 S C -0.751 173.351 174.600 -0.830 0.000 1.093 311 S CA -0.977 56.860 58.200 -0.604 0.000 1.017 311 S CB 1.961 64.808 63.200 -0.587 0.000 1.077 311 S HN 0.604 nan 8.310 nan 0.000 0.517 312 I N 2.450 122.471 120.570 -0.915 0.000 2.495 312 I HA 0.262 4.431 4.170 -0.001 0.000 0.277 312 I C -1.486 174.101 176.117 -0.884 0.000 1.045 312 I CA -0.632 60.233 61.300 -0.725 0.000 1.135 312 I CB 0.661 38.394 38.000 -0.445 0.000 1.241 312 I HN 0.623 nan 8.210 nan 0.000 0.469 313 Y N 3.943 123.609 120.300 -1.057 0.000 2.365 313 Y HA 0.245 4.794 4.550 -0.001 0.000 0.340 313 Y C 0.540 175.735 175.900 -1.176 0.000 1.016 313 Y CA -1.006 56.183 58.100 -1.519 0.000 1.196 313 Y CB 0.359 37.154 38.460 -2.775 0.000 1.167 313 Y HN 0.417 nan 8.280 nan 0.000 0.509 314 D N 4.762 124.915 120.400 -0.410 0.000 2.454 314 D HA 0.204 4.844 4.640 -0.001 0.000 0.225 314 D C 0.720 177.183 176.300 0.271 0.000 1.081 314 D CA -0.198 53.776 54.000 -0.043 0.000 0.864 314 D CB 0.813 41.626 40.800 0.020 0.000 1.040 314 D HN 0.689 nan 8.370 nan 0.000 0.517 315 I N 2.226 123.023 120.570 0.379 0.000 2.676 315 I HA 0.062 4.231 4.170 -0.001 0.000 0.259 315 I C 2.405 178.647 176.117 0.208 0.000 1.194 315 I CA 0.186 61.705 61.300 0.366 0.000 1.473 315 I CB -0.210 37.964 38.000 0.289 0.000 1.096 315 I HN 0.349 nan 8.210 nan 0.000 0.443 316 G N 2.302 111.193 108.800 0.151 0.000 2.628 316 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 316 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 316 G C 1.324 176.268 174.900 0.072 0.000 1.240 316 G CA 1.476 46.624 45.100 0.080 0.000 0.792 316 G HN 0.566 nan 8.290 nan 0.000 0.593 317 N N 0.836 119.568 118.700 0.054 0.000 2.461 317 N HA -0.002 4.738 4.740 -0.001 0.000 0.188 317 N C -0.241 175.343 175.510 0.123 0.000 1.134 317 N CA 0.117 53.192 53.050 0.042 0.000 0.878 317 N CB 0.087 38.544 38.487 -0.049 0.000 0.972 317 N HN 0.111 nan 8.380 nan 0.000 0.456 318 N N 0.756 119.589 118.700 0.222 0.000 2.671 318 N HA -0.176 4.563 4.740 -0.001 0.000 0.261 318 N C -1.228 174.463 175.510 0.302 0.000 1.053 318 N CA 0.927 54.164 53.050 0.312 0.000 0.732 318 N CB -1.019 37.595 38.487 0.212 0.000 0.887 318 N HN 0.418 nan 8.380 nan 0.000 0.546 319 A N -0.951 122.085 122.820 0.359 0.000 2.577 319 A HA 0.623 4.943 4.320 -0.001 0.000 0.297 319 A C -0.595 177.138 177.584 0.248 0.000 1.060 319 A CA -0.558 51.653 52.037 0.291 0.000 0.697 319 A CB 1.655 20.804 19.000 0.248 0.000 1.281 319 A HN 0.056 nan 8.150 nan 0.000 0.402 320 V N 1.252 121.251 119.914 0.141 0.000 2.472 320 V HA 0.760 4.880 4.120 -0.001 0.000 0.290 320 V C 0.797 176.779 176.094 -0.187 0.000 1.037 320 V CA 0.480 62.678 62.300 -0.169 0.000 0.908 320 V CB 1.822 33.491 31.823 -0.258 0.000 0.985 320 V HN 1.383 nan 8.190 nan 0.000 0.454 321 G N 4.144 112.692 108.800 -0.420 0.000 2.542 321 G HA2 0.660 4.619 3.960 -0.001 0.000 0.311 321 G HA3 0.660 4.619 3.960 -0.001 0.000 0.311 321 G C -1.873 172.626 174.900 -0.669 0.000 1.298 321 G CA -0.488 44.154 45.100 -0.762 0.000 0.973 321 G HN 0.418 nan 8.290 nan 0.000 0.487 322 L N 1.374 122.275 121.223 -0.537 0.000 2.356 322 L HA 0.828 5.167 4.340 -0.001 0.000 0.277 322 L C 0.165 176.951 176.870 -0.140 0.000 0.996 322 L CA -1.046 53.622 54.840 -0.287 0.000 0.822 322 L CB 1.411 43.357 42.059 -0.188 0.000 1.256 322 L HN 0.769 nan 8.230 nan 0.000 0.413 323 A N 3.838 126.610 122.820 -0.080 0.000 2.365 323 A HA 0.602 4.921 4.320 -0.001 0.000 0.318 323 A C -0.476 177.180 177.584 0.121 0.000 1.091 323 A CA -0.804 51.221 52.037 -0.021 0.000 0.763 323 A CB 1.105 19.987 19.000 -0.196 0.000 1.248 323 A HN 0.526 nan 8.150 nan 0.000 0.442 324 K N 1.325 121.768 120.400 0.071 0.000 2.473 324 K HA 0.143 4.462 4.320 -0.001 0.000 0.277 324 K C 0.789 177.352 176.600 -0.063 0.000 1.052 324 K CA 0.547 56.742 56.287 -0.153 0.000 1.114 324 K CB 0.455 32.907 32.500 -0.080 0.000 0.869 324 K HN 0.793 nan 8.250 nan 0.000 0.481 325 A N 4.447 127.174 122.820 -0.155 0.000 2.336 325 A HA 0.552 4.871 4.320 -0.001 0.000 0.278 325 A C 0.331 177.936 177.584 0.036 0.000 1.371 325 A CA -0.261 51.814 52.037 0.063 0.000 0.842 325 A CB 0.406 19.451 19.000 0.075 0.000 1.363 325 A HN 0.734 nan 8.150 nan 0.000 0.517 326 I N 0.000 120.650 120.570 0.134 0.000 2.984 326 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 326 I CA 0.000 61.346 61.300 0.076 0.000 1.566 326 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494