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 1g0r_1_G 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 0.000 176.608 176.600 0.013 0.000 0.988 2 K CA 0.000 56.287 56.287 0.000 0.000 0.838 2 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 3 R N 3.664 124.182 120.500 0.031 0.000 2.621 3 R HA 0.405 4.745 4.340 -0.001 0.000 0.292 3 R C -0.962 175.363 176.300 0.040 0.000 0.969 3 R CA -0.719 55.415 56.100 0.056 0.000 0.887 3 R CB 1.445 31.816 30.300 0.117 0.000 1.180 3 R HN 0.430 nan 8.270 nan 0.000 0.450 4 K N 1.550 121.966 120.400 0.027 0.000 2.143 4 K HA 0.368 4.687 4.320 -0.001 0.000 0.272 4 K C -0.091 176.608 176.600 0.166 0.000 1.001 4 K CA -0.507 55.807 56.287 0.044 0.000 0.915 4 K CB 1.871 34.291 32.500 -0.133 0.000 1.047 4 K HN 0.746 nan 8.250 nan 0.000 0.458 5 G N 2.026 110.950 108.800 0.207 0.000 2.489 5 G HA2 0.693 4.653 3.960 -0.001 0.000 0.327 5 G HA3 0.693 4.653 3.960 -0.001 0.000 0.327 5 G C -0.766 174.202 174.900 0.113 0.000 1.189 5 G CA -0.734 44.450 45.100 0.141 0.000 0.962 5 G HN 0.487 nan 8.290 nan 0.000 0.486 6 I N 0.526 121.095 120.570 -0.001 0.000 2.533 6 I HA 0.351 4.521 4.170 -0.001 0.000 0.290 6 I C -0.710 175.348 176.117 -0.098 0.000 1.056 6 I CA -0.615 60.612 61.300 -0.122 0.000 1.057 6 I CB 2.430 40.314 38.000 -0.193 0.000 1.240 6 I HN 0.190 nan 8.210 nan 0.000 0.423 7 I N 6.342 126.831 120.570 -0.135 0.000 2.330 7 I HA 0.243 4.413 4.170 -0.001 0.000 0.289 7 I C -0.648 175.393 176.117 -0.127 0.000 1.001 7 I CA -0.760 60.481 61.300 -0.098 0.000 1.193 7 I CB 1.601 39.545 38.000 -0.094 0.000 1.345 7 I HN 0.295 nan 8.210 nan 0.000 0.461 8 L N 7.218 128.398 121.223 -0.072 0.000 2.282 8 L HA 0.443 4.782 4.340 -0.001 0.000 0.287 8 L C 0.596 177.434 176.870 -0.053 0.000 1.075 8 L CA 0.222 55.022 54.840 -0.067 0.000 0.839 8 L CB 0.689 42.732 42.059 -0.027 0.000 1.219 8 L HN 0.724 nan 8.230 nan 0.000 0.434 9 A N 3.787 126.540 122.820 -0.112 0.000 2.705 9 A HA 0.715 5.034 4.320 -0.001 0.000 0.294 9 A C 0.603 178.169 177.584 -0.030 0.000 1.039 9 A CA 0.181 52.134 52.037 -0.140 0.000 1.005 9 A CB -0.270 18.465 19.000 -0.442 0.000 1.192 9 A HN 0.728 nan 8.150 nan 0.000 0.513 10 G N -0.705 108.106 108.800 0.019 0.000 3.194 10 G HA2 0.701 4.661 3.960 -0.001 0.000 0.160 10 G HA3 0.701 4.661 3.960 -0.001 0.000 0.160 10 G C 0.601 175.543 174.900 0.069 0.000 1.267 10 G CA -0.224 44.915 45.100 0.066 0.000 0.962 10 G HN 1.756 nan 8.290 nan 0.000 0.612 11 G N -1.855 106.978 108.800 0.055 0.000 2.730 11 G HA2 0.185 4.145 3.960 -0.001 0.000 0.686 11 G HA3 0.185 4.145 3.960 -0.001 0.000 0.686 11 G C 0.743 175.675 174.900 0.053 0.000 1.343 11 G CA 0.685 45.812 45.100 0.045 0.000 0.826 11 G HN 1.676 nan 8.290 nan 0.000 0.582 12 S N -0.444 115.278 115.700 0.038 0.000 2.548 12 S HA 0.408 4.878 4.470 -0.001 0.000 0.215 12 S C 2.106 176.710 174.600 0.007 0.000 0.976 12 S CA 1.132 59.363 58.200 0.052 0.000 0.908 12 S CB 0.463 63.699 63.200 0.061 0.000 0.781 12 S HN 2.775 nan 8.310 nan 0.000 0.519 13 G N 1.726 110.504 108.800 -0.038 0.000 2.356 13 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.296 13 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.296 13 G C 0.582 175.300 174.900 -0.304 0.000 1.022 13 G CA 0.715 45.755 45.100 -0.101 0.000 0.961 13 G HN 0.446 nan 8.290 nan 0.000 0.510 14 T N -0.009 114.320 114.554 -0.374 0.000 2.699 14 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 14 T C 2.546 176.921 174.700 -0.541 0.000 1.036 14 T CA 1.635 63.319 62.100 -0.693 0.000 1.147 14 T CB -0.155 68.545 68.868 -0.280 0.000 0.862 14 T HN 0.646 nan 8.240 nan 0.000 0.446 15 R N 0.569 120.884 120.500 -0.309 0.000 2.193 15 R HA 0.065 4.404 4.340 -0.001 0.000 0.229 15 R C 2.066 178.134 176.300 -0.387 0.000 1.110 15 R CA 0.783 56.719 56.100 -0.273 0.000 0.988 15 R CB -0.371 29.793 30.300 -0.226 0.000 0.871 15 R HN 0.394 nan 8.270 nan 0.000 0.458 16 L N -0.256 120.771 121.223 -0.328 0.000 2.558 16 L HA 0.040 4.380 4.340 -0.001 0.000 0.225 16 L C 0.582 177.545 176.870 0.155 0.000 1.128 16 L CA -0.013 54.708 54.840 -0.198 0.000 0.868 16 L CB -0.367 41.654 42.059 -0.064 0.000 1.006 16 L HN 0.243 nan 8.230 nan 0.000 0.454 17 H N 0.738 119.859 119.070 0.085 0.000 2.983 17 H HA -0.055 4.500 4.556 -0.001 0.000 0.361 17 H C -1.368 174.065 175.328 0.176 0.000 1.145 17 H CA -0.964 55.149 56.048 0.109 0.000 1.404 17 H CB 0.536 30.336 29.762 0.063 0.000 1.356 17 H HN -0.054 nan 8.280 nan 0.000 0.612 18 P HA 0.070 nan 4.420 nan 0.000 0.255 18 P C 0.804 178.189 177.300 0.141 0.000 1.248 18 P CA 0.574 63.765 63.100 0.151 0.000 0.807 18 P CB 0.246 31.974 31.700 0.047 0.000 1.150 19 A N 0.980 123.898 122.820 0.163 0.000 1.917 19 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 19 A C 2.061 179.720 177.584 0.125 0.000 1.182 19 A CA 2.723 54.833 52.037 0.121 0.000 0.633 19 A CB -1.966 17.118 19.000 0.139 0.000 0.819 19 A HN 0.353 nan 8.150 nan 0.000 0.448 20 T N -1.413 113.253 114.554 0.187 0.000 3.160 20 T HA 0.191 4.541 4.350 -0.001 0.000 0.257 20 T C 1.493 176.294 174.700 0.169 0.000 1.147 20 T CA 0.783 62.984 62.100 0.168 0.000 1.064 20 T CB -0.372 68.585 68.868 0.149 0.000 0.949 20 T HN 0.349 nan 8.240 nan 0.000 0.526 21 L N 0.240 121.547 121.223 0.140 0.000 2.201 21 L HA 0.101 4.440 4.340 -0.001 0.000 0.212 21 L C 3.018 179.905 176.870 0.027 0.000 1.105 21 L CA 1.147 56.013 54.840 0.043 0.000 0.775 21 L CB -0.548 41.489 42.059 -0.036 0.000 0.913 21 L HN 0.396 nan 8.230 nan 0.000 0.440 22 A N -0.706 122.133 122.820 0.032 0.000 2.044 22 A HA 0.299 4.619 4.320 -0.001 0.000 0.213 22 A C 1.076 178.664 177.584 0.006 0.000 1.169 22 A CA 0.499 52.543 52.037 0.012 0.000 0.724 22 A CB 0.308 19.313 19.000 0.009 0.000 0.840 22 A HN 0.245 nan 8.150 nan 0.000 0.463 23 I N -1.302 119.280 120.570 0.021 0.000 2.841 23 I HA 0.187 4.357 4.170 -0.001 0.000 0.298 23 I C -0.203 175.936 176.117 0.038 0.000 1.304 23 I CA -0.715 60.589 61.300 0.005 0.000 1.019 23 I CB 2.190 40.191 38.000 0.001 0.000 1.282 23 I HN 0.082 nan 8.210 nan 0.000 0.432 24 S N 3.303 119.022 115.700 0.033 0.000 2.568 24 S HA 0.026 4.495 4.470 -0.001 0.000 0.282 24 S C 1.162 175.834 174.600 0.119 0.000 1.338 24 S CA 0.050 58.313 58.200 0.105 0.000 1.045 24 S CB 0.795 64.109 63.200 0.188 0.000 0.873 24 S HN 0.800 nan 8.310 nan 0.000 0.516 25 K N 2.416 122.890 120.400 0.122 0.000 2.152 25 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 25 K C 1.629 178.318 176.600 0.148 0.000 1.048 25 K CA 1.778 58.129 56.287 0.106 0.000 0.933 25 K CB -0.166 32.377 32.500 0.072 0.000 0.721 25 K HN 0.681 nan 8.250 nan 0.000 0.447 26 Q N 0.135 120.080 119.800 0.241 0.000 2.472 26 Q HA 0.079 4.419 4.340 -0.001 0.000 0.208 26 Q C 1.417 177.661 176.000 0.405 0.000 0.958 26 Q CA 0.594 56.589 55.803 0.320 0.000 0.932 26 Q CB 0.306 29.250 28.738 0.344 0.000 1.007 26 Q HN 0.333 nan 8.270 nan 0.000 0.508 27 L N -0.684 120.698 121.223 0.264 0.000 2.556 27 L HA 0.196 4.536 4.340 -0.001 0.000 0.226 27 L C 0.019 176.928 176.870 0.064 0.000 1.089 27 L CA -0.183 54.731 54.840 0.123 0.000 0.864 27 L CB 0.290 42.293 42.059 -0.094 0.000 1.067 27 L HN 0.139 nan 8.230 nan 0.000 0.477 28 L N 1.543 122.809 121.223 0.072 0.000 2.485 28 L HA 0.097 4.437 4.340 -0.001 0.000 0.275 28 L C -2.090 174.811 176.870 0.053 0.000 1.207 28 L CA -1.617 53.252 54.840 0.048 0.000 0.855 28 L CB -0.429 41.663 42.059 0.055 0.000 1.114 28 L HN -0.161 nan 8.230 nan 0.000 0.485 29 P HA 0.156 nan 4.420 nan 0.000 0.277 29 P C -0.814 176.528 177.300 0.071 0.000 1.240 29 P CA -0.350 62.773 63.100 0.038 0.000 0.798 29 P CB 1.190 32.888 31.700 -0.004 0.000 0.979 30 V N 4.690 124.682 119.914 0.128 0.000 2.275 30 V HA 0.145 4.264 4.120 -0.001 0.000 0.272 30 V C 0.523 176.761 176.094 0.241 0.000 1.028 30 V CA 0.020 62.380 62.300 0.100 0.000 0.810 30 V CB -0.802 30.942 31.823 -0.133 0.000 1.043 30 V HN 0.684 nan 8.190 nan 0.000 0.453 31 Y N 4.380 124.706 120.300 0.044 0.000 2.745 31 Y HA -0.443 4.107 4.550 -0.000 0.000 0.477 31 Y C 1.433 177.363 175.900 0.050 0.000 1.099 31 Y CA 2.631 60.758 58.100 0.046 0.000 2.900 31 Y CB -0.924 37.568 38.460 0.053 0.000 1.080 31 Y HN 0.721 nan 8.280 nan 0.000 0.599 32 D N 1.028 121.316 120.400 -0.187 0.000 2.469 32 D HA 0.212 4.852 4.640 -0.001 0.000 0.213 32 D C 0.063 176.281 176.300 -0.137 0.000 1.135 32 D CA 0.619 54.432 54.000 -0.312 0.000 0.834 32 D CB 0.207 40.771 40.800 -0.394 0.000 1.009 32 D HN 0.692 nan 8.370 nan 0.000 0.507 33 K N -0.635 119.731 120.400 -0.058 0.000 2.536 33 K HA 0.574 4.894 4.320 -0.001 0.000 0.269 33 K C -3.434 173.081 176.600 -0.141 0.000 0.965 33 K CA -1.950 54.194 56.287 -0.238 0.000 0.860 33 K CB 1.878 34.212 32.500 -0.277 0.000 1.423 33 K HN -0.362 nan 8.250 nan 0.000 0.438 34 P HA -0.016 nan 4.420 nan 0.000 0.267 34 P C 0.576 177.992 177.300 0.193 0.000 1.200 34 P CA -0.302 62.753 63.100 -0.076 0.000 0.772 34 P CB 0.429 32.057 31.700 -0.120 0.000 0.855 35 M N 4.388 124.144 119.600 0.260 0.000 2.143 35 M HA -0.187 4.293 4.480 -0.001 0.000 0.258 35 M C 1.532 178.095 176.300 0.439 0.000 1.071 35 M CA 1.905 57.406 55.300 0.334 0.000 1.088 35 M CB -1.096 31.620 32.600 0.193 0.000 1.360 35 M HN 0.368 nan 8.290 nan 0.000 0.404 36 I N -0.752 120.056 120.570 0.395 0.000 2.614 36 I HA -0.270 3.900 4.170 -0.001 0.000 0.258 36 I C 1.238 177.629 176.117 0.455 0.000 1.189 36 I CA 0.883 62.413 61.300 0.382 0.000 1.462 36 I CB -0.201 38.008 38.000 0.349 0.000 1.092 36 I HN 0.285 nan 8.210 nan 0.000 0.442 37 Y N 0.184 120.623 120.300 0.231 0.000 2.315 37 Y HA -0.255 4.295 4.550 -0.001 0.000 0.288 37 Y C 2.071 177.999 175.900 0.047 0.000 1.154 37 Y CA 1.153 59.317 58.100 0.107 0.000 1.229 37 Y CB -1.117 37.317 38.460 -0.043 0.000 0.980 37 Y HN 0.264 nan 8.280 nan 0.000 0.540 38 Y N -0.005 120.492 120.300 0.328 0.000 2.130 38 Y HA -0.112 4.437 4.550 -0.001 0.000 0.287 38 Y C 0.038 176.094 175.900 0.260 0.000 1.124 38 Y CA 1.272 59.532 58.100 0.267 0.000 1.118 38 Y CB -2.054 36.537 38.460 0.219 0.000 0.994 38 Y HN 0.031 nan 8.280 nan 0.000 0.497 39 P HA -0.161 nan 4.420 nan 0.000 0.218 39 P C 1.839 179.269 177.300 0.217 0.000 1.149 39 P CA 1.152 64.428 63.100 0.294 0.000 0.817 39 P CB -0.025 31.821 31.700 0.243 0.000 0.785 40 L N 1.549 122.892 121.223 0.199 0.000 1.990 40 L HA -0.213 4.127 4.340 -0.001 0.000 0.213 40 L C 2.601 179.569 176.870 0.164 0.000 1.072 40 L CA 2.882 57.819 54.840 0.161 0.000 0.755 40 L CB -1.804 40.351 42.059 0.160 0.000 0.889 40 L HN 0.071 nan 8.230 nan 0.000 0.432 41 S N -2.591 113.205 115.700 0.161 0.000 2.400 41 S HA -0.222 4.248 4.470 -0.001 0.000 0.232 41 S C 1.872 176.590 174.600 0.197 0.000 1.025 41 S CA 1.676 59.967 58.200 0.153 0.000 0.993 41 S CB -1.298 61.975 63.200 0.121 0.000 0.808 41 S HN 0.593 nan 8.310 nan 0.000 0.478 42 T N 3.057 117.754 114.554 0.238 0.000 2.708 42 T HA 0.070 4.420 4.350 -0.001 0.000 0.266 42 T C 1.738 176.501 174.700 0.104 0.000 1.037 42 T CA 1.585 63.814 62.100 0.214 0.000 1.146 42 T CB -0.544 68.479 68.868 0.258 0.000 0.865 42 T HN 0.334 nan 8.240 nan 0.000 0.435 43 L N 0.159 121.452 121.223 0.115 0.000 2.017 43 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 43 L C 2.729 179.706 176.870 0.178 0.000 1.073 43 L CA 1.388 56.291 54.840 0.106 0.000 0.745 43 L CB -0.584 41.530 42.059 0.090 0.000 0.894 43 L HN 0.319 nan 8.230 nan 0.000 0.432 44 M N -0.403 119.337 119.600 0.232 0.000 2.082 44 M HA -0.274 4.205 4.480 -0.001 0.000 0.258 44 M C 2.220 178.671 176.300 0.252 0.000 1.069 44 M CA 1.908 57.428 55.300 0.366 0.000 1.102 44 M CB -0.472 32.327 32.600 0.332 0.000 1.336 44 M HN 0.212 nan 8.290 nan 0.000 0.404 45 L N -0.489 120.821 121.223 0.144 0.000 2.362 45 L HA -0.075 4.265 4.340 -0.001 0.000 0.219 45 L C 2.387 179.273 176.870 0.028 0.000 1.134 45 L CA 0.364 55.282 54.840 0.130 0.000 0.807 45 L CB -0.640 41.482 42.059 0.106 0.000 0.927 45 L HN 0.279 nan 8.230 nan 0.000 0.447 46 A N -0.370 122.470 122.820 0.033 0.000 2.238 46 A HA 0.298 4.618 4.320 -0.001 0.000 0.208 46 A C 1.767 179.414 177.584 0.105 0.000 1.177 46 A CA 0.718 52.769 52.037 0.023 0.000 0.804 46 A CB -0.421 18.662 19.000 0.137 0.000 0.823 46 A HN 0.494 nan 8.150 nan 0.000 0.482 47 G N -1.006 107.943 108.800 0.247 0.000 2.141 47 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.242 47 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.242 47 G C 0.047 175.142 174.900 0.325 0.000 0.982 47 G CA 0.191 45.517 45.100 0.376 0.000 0.662 47 G HN 0.472 nan 8.290 nan 0.000 0.527 48 I N 0.313 121.042 120.570 0.266 0.000 2.325 48 I HA 0.397 4.566 4.170 -0.001 0.000 0.291 48 I C 1.464 177.588 176.117 0.011 0.000 1.019 48 I CA -0.593 60.776 61.300 0.114 0.000 1.302 48 I CB 1.227 39.296 38.000 0.115 0.000 1.401 48 I HN 0.069 nan 8.210 nan 0.000 0.485 49 R N 3.313 123.706 120.500 -0.179 0.000 2.316 49 R HA 0.149 4.488 4.340 -0.001 0.000 0.201 49 R C 0.295 176.508 176.300 -0.144 0.000 0.888 49 R CA 0.008 55.900 56.100 -0.347 0.000 1.041 49 R CB 0.588 30.479 30.300 -0.682 0.000 1.115 49 R HN 0.548 nan 8.270 nan 0.000 0.559 50 E N 1.809 121.975 120.200 -0.056 0.000 2.102 50 E HA 0.348 4.698 4.350 -0.001 0.000 0.263 50 E C -1.155 175.560 176.600 0.192 0.000 0.894 50 E CA -0.239 56.184 56.400 0.039 0.000 0.746 50 E CB 0.718 30.410 29.700 -0.013 0.000 1.129 50 E HN 0.056 nan 8.360 nan 0.000 0.416 51 I N 4.648 125.311 120.570 0.156 0.000 2.582 51 I HA 0.267 4.437 4.170 -0.001 0.000 0.292 51 I C -1.127 174.868 176.117 -0.202 0.000 1.066 51 I CA -1.148 60.193 61.300 0.069 0.000 1.053 51 I CB 1.970 39.965 38.000 -0.009 0.000 1.241 51 I HN 0.475 nan 8.210 nan 0.000 0.421 52 L N 7.667 128.595 121.223 -0.492 0.000 2.287 52 L HA 0.569 4.909 4.340 -0.001 0.000 0.287 52 L C -0.791 175.776 176.870 -0.504 0.000 1.022 52 L CA 0.023 54.383 54.840 -0.799 0.000 0.814 52 L CB 0.879 42.040 42.059 -1.496 0.000 1.217 52 L HN 0.385 nan 8.230 nan 0.000 0.420 53 I N 6.845 127.108 120.570 -0.512 0.000 2.297 53 I HA 0.287 4.457 4.170 -0.001 0.000 0.291 53 I C -0.268 175.700 176.117 -0.249 0.000 1.033 53 I CA -0.219 60.853 61.300 -0.379 0.000 1.253 53 I CB 0.600 38.345 38.000 -0.425 0.000 1.396 53 I HN 0.513 nan 8.210 nan 0.000 0.476 54 I N 5.658 126.102 120.570 -0.211 0.000 2.331 54 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 54 I C 0.429 176.492 176.117 -0.089 0.000 0.998 54 I CA 0.287 61.509 61.300 -0.130 0.000 1.267 54 I CB 1.530 39.448 38.000 -0.136 0.000 1.386 54 I HN 0.562 nan 8.210 nan 0.000 0.476 55 S N 3.092 118.793 115.700 0.001 0.000 2.880 55 S HA 0.550 5.020 4.470 -0.001 0.000 0.308 55 S C -0.320 174.335 174.600 0.092 0.000 1.195 55 S CA -0.488 57.754 58.200 0.071 0.000 0.866 55 S CB 1.527 64.850 63.200 0.203 0.000 1.254 55 S HN 0.717 nan 8.310 nan 0.000 0.571 56 T N 0.621 115.251 114.554 0.127 0.000 2.788 56 T HA 0.430 4.780 4.350 -0.001 0.000 0.287 56 T C -2.129 172.619 174.700 0.081 0.000 1.007 56 T CA -1.096 61.057 62.100 0.089 0.000 1.005 56 T CB 0.282 69.203 68.868 0.089 0.000 1.012 56 T HN 0.320 nan 8.240 nan 0.000 0.530 57 P HA -0.162 nan 4.420 nan 0.000 0.215 57 P C 1.961 179.284 177.300 0.037 0.000 1.153 57 P CA 1.107 64.232 63.100 0.042 0.000 0.853 57 P CB -0.028 31.689 31.700 0.028 0.000 0.788 58 Q N -0.492 119.330 119.800 0.036 0.000 2.172 58 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 58 Q C 0.932 176.939 176.000 0.012 0.000 0.964 58 Q CA 1.612 57.426 55.803 0.019 0.000 0.855 58 Q CB -1.027 27.720 28.738 0.014 0.000 0.918 58 Q HN 0.302 nan 8.270 nan 0.000 0.444 59 D N 0.657 121.087 120.400 0.050 0.000 2.346 59 D HA 0.028 4.668 4.640 -0.001 0.000 0.206 59 D C 1.404 177.754 176.300 0.084 0.000 1.001 59 D CA 0.686 54.697 54.000 0.020 0.000 0.871 59 D CB 0.155 41.004 40.800 0.082 0.000 0.943 59 D HN 0.203 nan 8.370 nan 0.000 0.518 60 T N 2.095 116.755 114.554 0.176 0.000 2.653 60 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 60 T C -0.886 173.842 174.700 0.047 0.000 1.035 60 T CA 1.329 63.562 62.100 0.221 0.000 1.154 60 T CB -0.962 67.989 68.868 0.137 0.000 0.862 60 T HN 0.181 nan 8.240 nan 0.000 0.441 61 P HA -0.002 nan 4.420 nan 0.000 0.218 61 P C 1.309 178.525 177.300 -0.139 0.000 1.149 61 P CA 1.058 64.093 63.100 -0.108 0.000 0.817 61 P CB -0.014 31.638 31.700 -0.079 0.000 0.785 62 R N -1.730 118.667 120.500 -0.170 0.000 2.115 62 R HA 0.011 4.351 4.340 -0.001 0.000 0.226 62 R C 2.060 178.201 176.300 -0.266 0.000 1.100 62 R CA 1.072 57.023 56.100 -0.249 0.000 0.980 62 R CB -0.911 29.178 30.300 -0.351 0.000 0.875 62 R HN 0.223 nan 8.270 nan 0.000 0.445 63 F N 0.855 120.799 119.950 -0.009 0.000 2.206 63 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 63 F C 2.373 178.150 175.800 -0.039 0.000 1.090 63 F CA 1.072 59.111 58.000 0.066 0.000 1.323 63 F CB -0.093 39.029 39.000 0.204 0.000 1.028 63 F HN 0.019 nan 8.300 nan 0.000 0.492 64 Q N -0.018 119.655 119.800 -0.212 0.000 2.119 64 Q HA -0.262 4.078 4.340 -0.001 0.000 0.201 64 Q C 2.203 178.090 176.000 -0.189 0.000 0.972 64 Q CA 1.461 56.986 55.803 -0.463 0.000 0.847 64 Q CB -0.380 27.981 28.738 -0.628 0.000 0.903 64 Q HN 0.518 nan 8.270 nan 0.000 0.433 65 Q N 0.674 120.393 119.800 -0.134 0.000 2.084 65 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 65 Q C 2.110 178.083 176.000 -0.044 0.000 0.978 65 Q CA 1.051 56.802 55.803 -0.087 0.000 0.844 65 Q CB -0.028 28.658 28.738 -0.085 0.000 0.898 65 Q HN 0.303 nan 8.270 nan 0.000 0.426 66 L N 0.055 121.274 121.223 -0.007 0.000 1.994 66 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 66 L C 1.803 178.712 176.870 0.065 0.000 1.071 66 L CA 1.779 56.660 54.840 0.068 0.000 0.745 66 L CB -0.107 42.038 42.059 0.143 0.000 0.892 66 L HN 0.297 nan 8.230 nan 0.000 0.431 67 L N -1.679 119.576 121.223 0.053 0.000 2.638 67 L HA 0.391 4.731 4.340 -0.001 0.000 0.232 67 L C 1.457 178.232 176.870 -0.159 0.000 1.099 67 L CA 0.155 54.946 54.840 -0.082 0.000 0.883 67 L CB -0.554 41.577 42.059 0.120 0.000 1.136 67 L HN 0.459 nan 8.230 nan 0.000 0.492 68 G N 2.255 111.017 108.800 -0.064 0.000 2.581 68 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.291 68 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.291 68 G C 0.333 175.261 174.900 0.047 0.000 1.277 68 G CA 0.619 45.684 45.100 -0.059 0.000 0.959 68 G HN 0.528 nan 8.290 nan 0.000 0.554 69 D N 0.312 120.713 120.400 0.001 0.000 2.339 69 D HA 0.378 5.018 4.640 -0.001 0.000 0.217 69 D C 1.856 178.147 176.300 -0.016 0.000 1.050 69 D CA 1.248 55.278 54.000 0.050 0.000 0.856 69 D CB -0.290 40.533 40.800 0.039 0.000 0.922 69 D HN 2.175 nan 8.370 nan 0.000 0.518 70 G N 0.338 109.072 108.800 -0.111 0.000 2.179 70 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.260 70 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.260 70 G C 1.323 176.183 174.900 -0.066 0.000 0.977 70 G CA 0.980 45.990 45.100 -0.149 0.000 0.641 70 G HN 0.669 nan 8.290 nan 0.000 0.533 71 S N 0.537 116.208 115.700 -0.048 0.000 2.400 71 S HA -0.137 4.332 4.470 -0.001 0.000 0.232 71 S C 1.885 176.511 174.600 0.042 0.000 1.025 71 S CA 1.639 59.842 58.200 0.005 0.000 0.993 71 S CB -0.288 62.913 63.200 0.001 0.000 0.808 71 S HN 0.455 nan 8.310 nan 0.000 0.478 72 N N 0.273 118.965 118.700 -0.014 0.000 2.459 72 N HA 0.000 4.740 4.740 -0.001 0.000 0.181 72 N C 0.119 175.827 175.510 0.330 0.000 1.046 72 N CA 0.803 53.898 53.050 0.074 0.000 0.904 72 N CB -0.292 38.184 38.487 -0.017 0.000 0.964 72 N HN 0.631 nan 8.380 nan 0.000 0.444 73 W N -0.035 121.316 121.300 0.085 0.000 3.102 73 W HA 0.462 5.121 4.660 -0.000 0.000 0.401 73 W C 1.113 177.730 176.519 0.162 0.000 1.070 73 W CA -0.514 56.902 57.345 0.118 0.000 1.921 73 W CB -0.791 28.729 29.460 0.099 0.000 1.118 73 W HN 0.036 nan 8.180 nan 0.000 0.647 74 G N 1.014 109.995 108.800 0.302 0.000 2.153 74 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.252 74 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.252 74 G C 0.007 174.942 174.900 0.057 0.000 0.994 74 G CA 0.352 45.572 45.100 0.200 0.000 0.698 74 G HN 0.210 nan 8.290 nan 0.000 0.521 75 L N -0.676 120.601 121.223 0.089 0.000 2.331 75 L HA 0.713 5.053 4.340 -0.001 0.000 0.268 75 L C -0.270 176.588 176.870 -0.020 0.000 1.015 75 L CA -1.102 53.737 54.840 -0.001 0.000 0.807 75 L CB 1.493 43.612 42.059 0.099 0.000 1.293 75 L HN 0.046 nan 8.230 nan 0.000 0.451 76 D N 1.885 122.261 120.400 -0.039 0.000 2.462 76 D HA 0.389 5.029 4.640 -0.001 0.000 0.249 76 D C -1.085 175.210 176.300 -0.008 0.000 1.117 76 D CA -0.197 53.794 54.000 -0.015 0.000 0.900 76 D CB 0.533 41.323 40.800 -0.016 0.000 1.039 76 D HN 0.273 nan 8.370 nan 0.000 0.516 77 L N 2.895 124.096 121.223 -0.036 0.000 2.282 77 L HA 0.457 4.797 4.340 -0.001 0.000 0.288 77 L C 0.416 177.188 176.870 -0.162 0.000 1.033 77 L CA -0.618 54.140 54.840 -0.137 0.000 0.807 77 L CB 1.531 43.511 42.059 -0.132 0.000 1.209 77 L HN 0.193 nan 8.230 nan 0.000 0.423 78 Q N 2.267 121.871 119.800 -0.327 0.000 2.399 78 Q HA 0.568 4.908 4.340 -0.001 0.000 0.276 78 Q C -1.758 173.874 176.000 -0.613 0.000 1.098 78 Q CA -0.821 54.819 55.803 -0.272 0.000 0.827 78 Q CB 2.994 31.662 28.738 -0.118 0.000 1.386 78 Q HN 0.357 nan 8.270 nan 0.000 0.443 79 Y N -0.296 119.945 120.300 -0.099 0.000 2.446 79 Y HA 0.769 5.319 4.550 -0.001 0.000 0.345 79 Y C -0.313 175.531 175.900 -0.093 0.000 0.984 79 Y CA -0.814 57.232 58.100 -0.090 0.000 1.058 79 Y CB 2.232 40.675 38.460 -0.028 0.000 1.220 79 Y HN 0.687 nan 8.280 nan 0.000 0.455 80 A N 1.448 124.282 122.820 0.023 0.000 2.515 80 A HA 0.861 5.180 4.320 -0.001 0.000 0.296 80 A C -1.821 175.773 177.584 0.017 0.000 1.094 80 A CA -0.795 51.239 52.037 -0.004 0.000 0.718 80 A CB 1.329 20.279 19.000 -0.084 0.000 1.307 80 A HN 0.464 nan 8.150 nan 0.000 0.408 81 V N 1.480 121.405 119.914 0.017 0.000 2.435 81 V HA 0.449 4.569 4.120 -0.001 0.000 0.290 81 V C 0.050 176.149 176.094 0.009 0.000 1.030 81 V CA -0.376 61.940 62.300 0.025 0.000 0.881 81 V CB 1.456 33.298 31.823 0.032 0.000 0.983 81 V HN 0.902 nan 8.190 nan 0.000 0.445 82 Q N 7.072 126.879 119.800 0.010 0.000 2.368 82 Q HA 0.341 4.680 4.340 -0.001 0.000 0.256 82 Q C -1.822 174.188 176.000 0.017 0.000 0.980 82 Q CA -1.765 54.041 55.803 0.005 0.000 0.887 82 Q CB 2.113 30.848 28.738 -0.004 0.000 1.221 82 Q HN 0.475 nan 8.270 nan 0.000 0.458 83 P HA -0.049 nan 4.420 nan 0.000 0.219 83 P C -0.013 177.300 177.300 0.021 0.000 1.150 83 P CA 0.627 63.739 63.100 0.019 0.000 0.814 83 P CB 0.415 32.124 31.700 0.015 0.000 0.787 84 S N -0.431 115.280 115.700 0.019 0.000 2.541 84 S HA 0.502 4.971 4.470 -0.001 0.000 0.280 84 S C -2.895 171.717 174.600 0.020 0.000 1.112 84 S CA -1.986 56.226 58.200 0.021 0.000 0.925 84 S CB 1.473 64.684 63.200 0.018 0.000 1.067 84 S HN -0.200 nan 8.310 nan 0.000 0.479 85 P HA 0.323 nan 4.420 nan 0.000 0.244 85 P C -0.815 176.497 177.300 0.019 0.000 1.769 85 P CA -0.111 63.002 63.100 0.022 0.000 1.102 85 P CB -0.178 31.538 31.700 0.027 0.000 1.937 86 D N 1.409 121.818 120.400 0.015 0.000 2.427 86 D HA 0.348 4.988 4.640 -0.001 0.000 0.224 86 D C 1.041 177.350 176.300 0.015 0.000 1.157 86 D CA 0.442 54.451 54.000 0.015 0.000 0.828 86 D CB 0.282 41.090 40.800 0.013 0.000 0.974 86 D HN 0.407 nan 8.370 nan 0.000 0.498 87 G N -0.215 108.596 108.800 0.017 0.000 2.435 87 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.603 87 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.603 87 G C 0.505 175.416 174.900 0.019 0.000 1.496 87 G CA -0.889 44.223 45.100 0.021 0.000 0.896 87 G HN 0.100 nan 8.290 nan 0.000 0.657 88 L N 1.172 122.411 121.223 0.027 0.000 2.046 88 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 88 L C 3.249 180.131 176.870 0.020 0.000 1.077 88 L CA 2.121 56.974 54.840 0.022 0.000 0.747 88 L CB -0.644 41.437 42.059 0.036 0.000 0.896 88 L HN 0.886 nan 8.230 nan 0.000 0.432 89 A N -0.437 122.414 122.820 0.051 0.000 2.131 89 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 89 A C 2.182 179.828 177.584 0.104 0.000 1.158 89 A CA 1.235 53.347 52.037 0.125 0.000 0.665 89 A CB -0.449 18.597 19.000 0.077 0.000 0.795 89 A HN 0.530 nan 8.150 nan 0.000 0.460 90 Q N -0.670 119.149 119.800 0.031 0.000 2.291 90 Q HA -0.136 4.204 4.340 -0.001 0.000 0.206 90 Q C 2.333 178.303 176.000 -0.049 0.000 0.976 90 Q CA 0.976 56.784 55.803 0.007 0.000 0.875 90 Q CB -0.419 28.317 28.738 -0.003 0.000 0.927 90 Q HN 0.742 nan 8.270 nan 0.000 0.450 91 A N 0.652 123.386 122.820 -0.143 0.000 1.948 91 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 91 A C 1.665 179.012 177.584 -0.394 0.000 1.177 91 A CA 1.308 53.150 52.037 -0.324 0.000 0.636 91 A CB -0.798 17.894 19.000 -0.514 0.000 0.815 91 A HN 0.353 nan 8.150 nan 0.000 0.449 92 F N -0.322 119.611 119.950 -0.028 0.000 2.365 92 F HA -0.009 4.517 4.527 -0.001 0.000 0.300 92 F C 1.981 177.777 175.800 -0.008 0.000 1.090 92 F CA 0.860 58.846 58.000 -0.022 0.000 1.408 92 F CB -0.218 38.739 39.000 -0.071 0.000 1.060 92 F HN 0.115 nan 8.300 nan 0.000 0.534 93 L N -0.808 120.475 121.223 0.100 0.000 2.145 93 L HA -0.055 4.285 4.340 -0.001 0.000 0.201 93 L C 2.256 179.146 176.870 0.034 0.000 1.075 93 L CA 0.800 55.679 54.840 0.065 0.000 0.773 93 L CB -0.515 41.571 42.059 0.044 0.000 0.936 93 L HN 0.067 nan 8.230 nan 0.000 0.451 94 I N 0.304 120.873 120.570 -0.002 0.000 2.226 94 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 94 I C 2.027 178.137 176.117 -0.012 0.000 1.100 94 I CA 1.603 62.891 61.300 -0.021 0.000 1.374 94 I CB -0.436 37.531 38.000 -0.054 0.000 1.057 94 I HN 0.254 nan 8.210 nan 0.000 0.413 95 G N 0.424 109.214 108.800 -0.017 0.000 3.371 95 G HA2 0.016 3.976 3.960 -0.001 0.000 0.248 95 G HA3 0.016 3.976 3.960 -0.001 0.000 0.248 95 G C 1.222 176.223 174.900 0.167 0.000 1.161 95 G CA -0.031 45.100 45.100 0.051 0.000 0.796 95 G HN 0.534 nan 8.290 nan 0.000 0.539 96 E N 0.435 120.709 120.200 0.122 0.000 2.058 96 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 96 E C 2.022 178.690 176.600 0.114 0.000 0.997 96 E CA 1.619 58.093 56.400 0.125 0.000 0.801 96 E CB -0.461 29.291 29.700 0.086 0.000 0.746 96 E HN 0.250 nan 8.360 nan 0.000 0.450 97 S N 0.431 116.196 115.700 0.109 0.000 2.414 97 S HA -0.033 4.436 4.470 -0.001 0.000 0.227 97 S C 1.433 176.098 174.600 0.109 0.000 1.022 97 S CA 0.756 59.008 58.200 0.087 0.000 0.958 97 S CB -0.403 62.840 63.200 0.072 0.000 0.797 97 S HN 0.391 nan 8.310 nan 0.000 0.493 98 F N 2.480 122.433 119.950 0.004 0.000 2.171 98 F HA -0.016 4.510 4.527 -0.001 0.000 0.300 98 F C 1.699 177.504 175.800 0.008 0.000 1.090 98 F CA 1.126 59.124 58.000 -0.004 0.000 1.293 98 F CB -0.312 38.675 39.000 -0.021 0.000 1.013 98 F HN 0.101 nan 8.300 nan 0.000 0.486 99 I N -0.005 120.578 120.570 0.022 0.000 2.286 99 I HA -0.017 4.153 4.170 -0.001 0.000 0.245 99 I C 2.101 178.164 176.117 -0.089 0.000 1.104 99 I CA 0.876 62.138 61.300 -0.064 0.000 1.397 99 I CB -1.244 36.841 38.000 0.143 0.000 1.072 99 I HN 0.440 nan 8.210 nan 0.000 0.417 100 G N 1.544 110.329 108.800 -0.025 0.000 2.583 100 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.292 100 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.292 100 G C 0.314 175.209 174.900 -0.008 0.000 1.203 100 G CA 0.416 45.501 45.100 -0.024 0.000 0.987 100 G HN 0.400 nan 8.290 nan 0.000 0.554 101 N N 2.587 121.276 118.700 -0.018 0.000 2.451 101 N HA 0.211 4.950 4.740 -0.001 0.000 0.264 101 N C -0.640 174.868 175.510 -0.003 0.000 1.167 101 N CA 0.217 53.264 53.050 -0.004 0.000 0.898 101 N CB 0.324 38.808 38.487 -0.006 0.000 1.176 101 N HN 0.456 nan 8.380 nan 0.000 0.507 102 D N 0.439 120.834 120.400 -0.008 0.000 2.272 102 D HA 0.346 4.986 4.640 -0.001 0.000 0.247 102 D C 0.692 177.016 176.300 0.041 0.000 0.990 102 D CA -0.484 53.513 54.000 -0.005 0.000 0.931 102 D CB 2.284 43.052 40.800 -0.053 0.000 1.195 102 D HN -0.062 nan 8.370 nan 0.000 0.477 103 L N 0.844 122.099 121.223 0.053 0.000 2.467 103 L HA 0.167 4.507 4.340 -0.001 0.000 0.270 103 L C 1.046 177.991 176.870 0.125 0.000 1.205 103 L CA 0.278 55.176 54.840 0.098 0.000 0.828 103 L CB 0.379 42.490 42.059 0.087 0.000 1.101 103 L HN 0.434 nan 8.230 nan 0.000 0.479 104 S N 0.597 116.416 115.700 0.198 0.000 2.697 104 S HA 0.949 5.418 4.470 -0.001 0.000 0.289 104 S C -0.957 173.773 174.600 0.217 0.000 1.149 104 S CA -0.511 57.831 58.200 0.235 0.000 0.850 104 S CB 2.244 65.651 63.200 0.345 0.000 1.151 104 S HN 0.842 nan 8.310 nan 0.000 0.491 105 A N 0.148 123.059 122.820 0.152 0.000 2.520 105 A HA 0.776 5.095 4.320 -0.001 0.000 0.298 105 A C -1.693 175.912 177.584 0.035 0.000 1.051 105 A CA -0.620 51.370 52.037 -0.077 0.000 0.690 105 A CB 1.521 20.278 19.000 -0.405 0.000 1.281 105 A HN 1.401 nan 8.150 nan 0.000 0.402 106 L N 2.341 123.615 121.223 0.085 0.000 2.385 106 L HA 0.859 5.199 4.340 -0.001 0.000 0.273 106 L C -1.294 175.653 176.870 0.130 0.000 0.990 106 L CA -0.594 54.330 54.840 0.139 0.000 0.821 106 L CB 1.854 44.083 42.059 0.283 0.000 1.279 106 L HN 0.810 nan 8.230 nan 0.000 0.412 107 V N 6.054 126.013 119.914 0.075 0.000 2.680 107 V HA 0.567 4.687 4.120 -0.001 0.000 0.309 107 V C -0.561 175.617 176.094 0.141 0.000 1.052 107 V CA -0.691 61.666 62.300 0.096 0.000 0.908 107 V CB 2.086 33.946 31.823 0.062 0.000 1.001 107 V HN 0.763 nan 8.190 nan 0.000 0.431 108 L N 5.467 126.808 121.223 0.197 0.000 2.350 108 L HA 0.461 4.801 4.340 -0.001 0.000 0.275 108 L C 1.773 178.736 176.870 0.155 0.000 1.099 108 L CA 0.221 55.170 54.840 0.183 0.000 0.808 108 L CB 1.131 43.329 42.059 0.232 0.000 1.149 108 L HN 0.791 nan 8.230 nan 0.000 0.442 109 G N 0.845 109.708 108.800 0.105 0.000 2.448 109 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 109 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 109 G C 0.774 175.745 174.900 0.119 0.000 1.127 109 G CA 0.781 45.935 45.100 0.090 0.000 0.766 109 G HN 0.867 nan 8.290 nan 0.000 0.552 110 D N -0.727 119.737 120.400 0.107 0.000 2.402 110 D HA 0.036 4.675 4.640 -0.001 0.000 0.216 110 D C 0.195 176.518 176.300 0.039 0.000 1.128 110 D CA -0.489 53.554 54.000 0.071 0.000 0.833 110 D CB -0.669 40.159 40.800 0.047 0.000 0.971 110 D HN 0.181 nan 8.370 nan 0.000 0.503 111 N N 0.708 119.467 118.700 0.099 0.000 2.479 111 N HA 0.374 5.113 4.740 -0.001 0.000 0.285 111 N C -1.020 174.505 175.510 0.026 0.000 1.075 111 N CA -0.459 52.627 53.050 0.061 0.000 0.967 111 N CB 1.993 40.624 38.487 0.241 0.000 1.137 111 N HN 0.116 nan 8.380 nan 0.000 0.472 112 L N 3.202 124.317 121.223 -0.181 0.000 2.385 112 L HA 0.482 4.822 4.340 -0.001 0.000 0.273 112 L C -1.615 175.119 176.870 -0.228 0.000 0.990 112 L CA -0.711 54.077 54.840 -0.086 0.000 0.821 112 L CB 1.071 42.995 42.059 -0.226 0.000 1.279 112 L HN 0.518 nan 8.230 nan 0.000 0.412 113 Y N 3.739 124.067 120.300 0.045 0.000 2.524 113 Y HA 0.592 5.142 4.550 -0.001 0.000 0.344 113 Y C -1.040 174.776 175.900 -0.140 0.000 1.012 113 Y CA -0.579 57.412 58.100 -0.182 0.000 1.068 113 Y CB 2.098 40.244 38.460 -0.524 0.000 1.249 113 Y HN 0.488 nan 8.280 nan 0.000 0.468 114 Y N 0.389 120.606 120.300 -0.139 0.000 2.424 114 Y HA 0.689 5.238 4.550 -0.001 0.000 0.323 114 Y C -0.841 175.153 175.900 0.157 0.000 1.174 114 Y CA -0.652 57.455 58.100 0.012 0.000 1.060 114 Y CB 1.696 40.285 38.460 0.214 0.000 1.314 114 Y HN 0.815 nan 8.280 nan 0.000 0.439 115 G N 2.852 111.261 108.800 -0.652 0.000 2.338 115 G HA2 0.262 4.221 3.960 -0.001 0.000 0.295 115 G HA3 0.262 4.221 3.960 -0.001 0.000 0.295 115 G C -2.254 172.509 174.900 -0.229 0.000 1.461 115 G CA -1.125 43.651 45.100 -0.540 0.000 0.817 115 G HN 1.010 nan 8.290 nan 0.000 0.556 116 H N 0.427 119.305 119.070 -0.319 0.000 2.848 116 H HA 0.392 4.947 4.556 -0.000 0.000 0.341 116 H C 0.728 176.061 175.328 0.008 0.000 1.060 116 H CA 1.749 57.717 56.048 -0.133 0.000 1.444 116 H CB 0.658 30.335 29.762 -0.143 0.000 1.446 116 H HN 0.569 nan 8.280 nan 0.000 0.583 117 D N 2.955 123.060 120.400 -0.492 0.000 3.059 117 D HA -0.277 4.363 4.640 -0.001 0.000 0.220 117 D C 0.907 177.295 176.300 0.146 0.000 1.169 117 D CA 0.964 54.814 54.000 -0.251 0.000 0.902 117 D CB -1.648 38.935 40.800 -0.361 0.000 1.116 117 D HN 0.495 nan 8.370 nan 0.000 0.417 118 F N 0.683 120.704 119.950 0.118 0.000 2.120 118 F HA -0.224 4.303 4.527 -0.001 0.000 0.300 118 F C 2.339 178.143 175.800 0.006 0.000 1.095 118 F CA 2.575 60.634 58.000 0.099 0.000 1.249 118 F CB -0.587 38.470 39.000 0.094 0.000 0.995 118 F HN 0.319 nan 8.300 nan 0.000 0.480 119 H N -0.378 118.612 119.070 -0.132 0.000 2.353 119 H HA -0.167 4.389 4.556 -0.001 0.000 0.298 119 H C 2.069 177.280 175.328 -0.196 0.000 1.103 119 H CA 2.421 58.346 56.048 -0.206 0.000 1.293 119 H CB -0.087 29.610 29.762 -0.108 0.000 1.372 119 H HN 0.237 nan 8.280 nan 0.000 0.501 120 E N -0.043 120.110 120.200 -0.079 0.000 2.072 120 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 120 E C 2.181 178.688 176.600 -0.155 0.000 0.985 120 E CA 0.943 57.273 56.400 -0.117 0.000 0.801 120 E CB -0.378 29.301 29.700 -0.036 0.000 0.750 120 E HN 0.405 nan 8.360 nan 0.000 0.452 121 L N 0.265 121.409 121.223 -0.131 0.000 2.017 121 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 121 L C 1.925 178.637 176.870 -0.263 0.000 1.073 121 L CA 1.574 56.334 54.840 -0.133 0.000 0.745 121 L CB -0.406 41.577 42.059 -0.127 0.000 0.894 121 L HN 0.153 nan 8.230 nan 0.000 0.432 122 L N -0.770 120.169 121.223 -0.473 0.000 2.012 122 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 122 L C 2.544 179.168 176.870 -0.408 0.000 1.073 122 L CA 1.440 56.000 54.840 -0.466 0.000 0.748 122 L CB -1.487 40.228 42.059 -0.572 0.000 0.891 122 L HN 0.474 nan 8.230 nan 0.000 0.431 123 G N -1.050 107.506 108.800 -0.406 0.000 2.418 123 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 123 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 123 G C 1.732 176.465 174.900 -0.279 0.000 1.158 123 G CA 0.944 45.836 45.100 -0.346 0.000 0.771 123 G HN 0.344 nan 8.290 nan 0.000 0.545 124 S N 0.918 116.468 115.700 -0.251 0.000 2.370 124 S HA -0.064 4.405 4.470 -0.001 0.000 0.226 124 S C 2.735 177.161 174.600 -0.290 0.000 1.033 124 S CA 1.377 59.450 58.200 -0.212 0.000 1.011 124 S CB -0.329 62.781 63.200 -0.151 0.000 0.852 124 S HN 0.598 nan 8.310 nan 0.000 0.457 125 A N 0.257 122.812 122.820 -0.442 0.000 1.930 125 A HA 0.065 4.385 4.320 -0.001 0.000 0.215 125 A C 2.222 179.333 177.584 -0.788 0.000 1.176 125 A CA 1.497 53.121 52.037 -0.687 0.000 0.632 125 A CB -0.772 17.608 19.000 -1.033 0.000 0.819 125 A HN 0.434 nan 8.150 nan 0.000 0.445 126 S N -0.838 114.417 115.700 -0.741 0.000 2.453 126 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 126 S C 1.920 176.427 174.600 -0.154 0.000 1.005 126 S CA 1.298 59.288 58.200 -0.351 0.000 0.949 126 S CB -0.230 62.916 63.200 -0.089 0.000 0.774 126 S HN 0.679 nan 8.310 nan 0.000 0.510 127 Q N 0.172 119.862 119.800 -0.183 0.000 2.408 127 Q HA 0.178 4.518 4.340 -0.001 0.000 0.205 127 Q C 0.375 176.317 176.000 -0.097 0.000 0.919 127 Q CA 0.065 55.803 55.803 -0.108 0.000 0.932 127 Q CB 0.308 28.985 28.738 -0.103 0.000 1.058 127 Q HN 0.390 nan 8.270 nan 0.000 0.517 128 R N 0.725 121.144 120.500 -0.134 0.000 2.784 128 R HA 0.013 4.353 4.340 -0.001 0.000 0.266 128 R C 0.453 176.720 176.300 -0.056 0.000 1.044 128 R CA 0.677 56.716 56.100 -0.101 0.000 1.151 128 R CB 0.281 30.502 30.300 -0.132 0.000 1.037 128 R HN 0.231 nan 8.270 nan 0.000 0.478 129 Q N -0.333 119.447 119.800 -0.033 0.000 2.112 129 Q HA 0.146 4.486 4.340 -0.001 0.000 0.222 129 Q C -0.531 175.475 176.000 0.010 0.000 0.798 129 Q CA -0.009 55.791 55.803 -0.006 0.000 1.060 129 Q CB 1.763 30.498 28.738 -0.005 0.000 1.184 129 Q HN 0.485 nan 8.270 nan 0.000 0.475 130 T N -1.051 113.505 114.554 0.004 0.000 2.889 130 T HA 0.575 4.924 4.350 -0.001 0.000 0.315 130 T C 0.028 174.742 174.700 0.024 0.000 1.291 130 T CA 0.479 62.596 62.100 0.029 0.000 1.028 130 T CB 1.379 70.260 68.868 0.022 0.000 1.235 130 T HN 0.469 nan 8.240 nan 0.000 0.491 131 G N 1.922 110.778 108.800 0.094 0.000 2.578 131 G HA2 0.234 4.193 3.960 -0.001 0.000 0.275 131 G HA3 0.234 4.193 3.960 -0.001 0.000 0.275 131 G C 0.056 174.858 174.900 -0.163 0.000 1.271 131 G CA 0.081 45.250 45.100 0.116 0.000 0.941 131 G HN 1.619 nan 8.290 nan 0.000 0.564 132 A N -1.087 121.471 122.820 -0.437 0.000 2.365 132 A HA 0.860 5.179 4.320 -0.001 0.000 0.318 132 A C -0.033 177.321 177.584 -0.383 0.000 1.091 132 A CA 0.687 52.334 52.037 -0.651 0.000 0.763 132 A CB 1.764 20.101 19.000 -1.105 0.000 1.248 132 A HN 1.784 nan 8.150 nan 0.000 0.442 133 S N 0.199 115.683 115.700 -0.359 0.000 2.532 133 S HA 0.687 5.157 4.470 -0.001 0.000 0.299 133 S C -0.283 174.101 174.600 -0.361 0.000 1.105 133 S CA -0.421 57.569 58.200 -0.350 0.000 1.018 133 S CB 1.432 64.391 63.200 -0.402 0.000 1.021 133 S HN 1.682 nan 8.310 nan 0.000 0.483 134 V N 0.040 119.691 119.914 -0.438 0.000 3.126 134 V HA 0.857 4.976 4.120 -0.001 0.000 0.314 134 V C -1.673 174.003 176.094 -0.697 0.000 1.138 134 V CA -1.051 61.002 62.300 -0.413 0.000 1.034 134 V CB 1.507 33.272 31.823 -0.097 0.000 1.075 134 V HN 0.699 nan 8.190 nan 0.000 0.442 135 F N 1.023 120.913 119.950 -0.101 0.000 2.529 135 F HA 0.866 5.393 4.527 -0.001 0.000 0.320 135 F C 0.489 176.266 175.800 -0.039 0.000 1.118 135 F CA -0.357 57.598 58.000 -0.075 0.000 0.915 135 F CB 2.102 41.019 39.000 -0.138 0.000 1.161 135 F HN 0.888 nan 8.300 nan 0.000 0.445 136 A N 3.320 126.297 122.820 0.262 0.000 2.292 136 A HA 0.678 4.997 4.320 -0.001 0.000 0.319 136 A C -2.010 175.880 177.584 0.510 0.000 1.206 136 A CA -0.533 51.713 52.037 0.348 0.000 0.835 136 A CB 0.531 19.785 19.000 0.424 0.000 1.164 136 A HN 0.743 nan 8.150 nan 0.000 0.505 137 Y N 2.351 122.847 120.300 0.327 0.000 2.421 137 Y HA 0.320 4.870 4.550 -0.001 0.000 0.339 137 Y C -0.009 175.998 175.900 0.179 0.000 0.996 137 Y CA -0.629 57.659 58.100 0.312 0.000 1.046 137 Y CB 1.230 39.817 38.460 0.211 0.000 1.226 137 Y HN 0.813 nan 8.280 nan 0.000 0.445 138 H N 5.759 124.601 119.070 -0.379 0.000 2.975 138 H HA 0.429 4.985 4.556 -0.000 0.000 0.303 138 H C -0.816 174.316 175.328 -0.327 0.000 1.023 138 H CA 0.850 56.503 56.048 -0.658 0.000 1.473 138 H CB 0.358 29.703 29.762 -0.695 0.000 1.498 138 H HN 0.607 nan 8.280 nan 0.000 0.549 139 V N 3.442 123.206 119.914 -0.249 0.000 3.040 139 V HA 0.201 4.321 4.120 -0.001 0.000 0.312 139 V C 0.837 176.896 176.094 -0.058 0.000 1.115 139 V CA -0.994 61.306 62.300 0.001 0.000 0.998 139 V CB 1.777 33.675 31.823 0.126 0.000 1.042 139 V HN 0.609 nan 8.190 nan 0.000 0.433 140 L N 0.570 121.821 121.223 0.047 0.000 2.072 140 L HA 0.299 4.639 4.340 -0.001 0.000 0.205 140 L C 0.844 177.737 176.870 0.038 0.000 1.079 140 L CA 1.987 56.853 54.840 0.043 0.000 0.752 140 L CB -0.317 41.771 42.059 0.049 0.000 0.906 140 L HN 0.887 nan 8.230 nan 0.000 0.436 141 D N -0.052 120.398 120.400 0.083 0.000 2.517 141 D HA 0.230 4.869 4.640 -0.001 0.000 0.301 141 D C -1.753 174.639 176.300 0.154 0.000 1.202 141 D CA -1.551 52.499 54.000 0.082 0.000 0.910 141 D CB 0.736 41.567 40.800 0.051 0.000 1.021 141 D HN 0.200 nan 8.370 nan 0.000 0.499 142 P HA -0.180 nan 4.420 nan 0.000 0.219 142 P C 1.263 178.662 177.300 0.165 0.000 1.146 142 P CA 0.942 64.167 63.100 0.208 0.000 0.808 142 P CB 0.405 32.156 31.700 0.085 0.000 0.779 143 E N 1.295 121.533 120.200 0.063 0.000 2.331 143 E HA -0.193 4.157 4.350 -0.001 0.000 0.199 143 E C 1.413 177.979 176.600 -0.056 0.000 1.008 143 E CA 0.974 57.381 56.400 0.013 0.000 0.843 143 E CB -0.735 28.963 29.700 -0.002 0.000 0.761 143 E HN 0.340 nan 8.360 nan 0.000 0.507 144 R N -0.658 119.736 120.500 -0.176 0.000 2.317 144 R HA 0.212 4.551 4.340 -0.001 0.000 0.208 144 R C -0.042 175.885 176.300 -0.622 0.000 0.914 144 R CA 0.166 56.006 56.100 -0.434 0.000 1.060 144 R CB 0.162 30.060 30.300 -0.670 0.000 1.015 144 R HN 0.176 nan 8.270 nan 0.000 0.498 145 Y N -1.516 118.843 120.300 0.100 0.000 2.705 145 Y HA 0.474 5.023 4.550 -0.001 0.000 0.332 145 Y C 0.871 176.845 175.900 0.123 0.000 1.157 145 Y CA -1.587 56.601 58.100 0.147 0.000 1.091 145 Y CB 0.896 39.489 38.460 0.222 0.000 1.301 145 Y HN -0.122 nan 8.280 nan 0.000 0.488 146 G N 0.602 109.606 108.800 0.340 0.000 2.378 146 G HA2 0.456 4.415 3.960 -0.001 0.000 0.255 146 G HA3 0.456 4.415 3.960 -0.001 0.000 0.255 146 G C -1.314 173.712 174.900 0.210 0.000 1.270 146 G CA -0.166 45.068 45.100 0.224 0.000 0.876 146 G HN 0.322 nan 8.290 nan 0.000 0.521 147 V N 2.903 122.903 119.914 0.142 0.000 2.487 147 V HA 0.434 4.553 4.120 -0.001 0.000 0.298 147 V C -0.195 175.925 176.094 0.044 0.000 1.028 147 V CA -0.856 61.514 62.300 0.116 0.000 0.860 147 V CB 1.717 33.602 31.823 0.103 0.000 0.991 147 V HN 0.591 nan 8.190 nan 0.000 0.427 148 V N 4.966 124.883 119.914 0.005 0.000 2.398 148 V HA 0.557 4.677 4.120 -0.001 0.000 0.286 148 V C -0.139 175.780 176.094 -0.292 0.000 1.026 148 V CA -0.171 62.019 62.300 -0.184 0.000 0.868 148 V CB 1.636 33.292 31.823 -0.279 0.000 0.982 148 V HN 1.026 nan 8.190 nan 0.000 0.443 149 E N 5.299 125.314 120.200 -0.307 0.000 2.191 149 E HA 0.506 4.855 4.350 -0.001 0.000 0.278 149 E C -1.614 174.743 176.600 -0.405 0.000 0.972 149 E CA -0.532 55.731 56.400 -0.227 0.000 0.804 149 E CB 1.282 30.938 29.700 -0.074 0.000 1.110 149 E HN 0.624 nan 8.360 nan 0.000 0.394 150 F N 2.058 122.017 119.950 0.015 0.000 2.538 150 F HA 0.229 4.755 4.527 -0.001 0.000 0.325 150 F C 0.489 176.289 175.800 0.001 0.000 1.066 150 F CA -0.908 57.085 58.000 -0.012 0.000 0.946 150 F CB 1.133 40.101 39.000 -0.054 0.000 1.199 150 F HN 0.471 nan 8.300 nan 0.000 0.473 151 D N 0.060 120.574 120.400 0.190 0.000 2.447 151 D HA 0.079 4.719 4.640 -0.001 0.000 0.265 151 D C 0.797 177.155 176.300 0.097 0.000 1.250 151 D CA -0.326 53.740 54.000 0.110 0.000 1.046 151 D CB 0.458 41.301 40.800 0.071 0.000 1.095 151 D HN 0.302 nan 8.370 nan 0.000 0.555 152 Q N -0.208 119.629 119.800 0.061 0.000 2.170 152 Q HA -0.018 4.321 4.340 -0.001 0.000 0.203 152 Q C 2.069 178.083 176.000 0.023 0.000 0.976 152 Q CA 1.793 57.621 55.803 0.041 0.000 0.858 152 Q CB -0.885 27.872 28.738 0.032 0.000 0.907 152 Q HN 0.795 nan 8.270 nan 0.000 0.433 153 G N -0.775 108.040 108.800 0.025 0.000 2.598 153 G HA2 0.113 4.072 3.960 -0.001 0.000 0.215 153 G HA3 0.113 4.072 3.960 -0.001 0.000 0.215 153 G C 0.949 175.845 174.900 -0.006 0.000 1.131 153 G CA 0.755 45.861 45.100 0.010 0.000 0.785 153 G HN 0.525 nan 8.290 nan 0.000 0.539 154 G N -0.755 108.049 108.800 0.007 0.000 2.179 154 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 154 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 154 G C 0.338 175.283 174.900 0.075 0.000 0.990 154 G CA 0.303 45.364 45.100 -0.067 0.000 0.646 154 G HN 0.664 nan 8.290 nan 0.000 0.517 155 K N 1.152 121.639 120.400 0.144 0.000 2.276 155 K HA 0.670 4.990 4.320 -0.001 0.000 0.283 155 K C 0.676 177.420 176.600 0.240 0.000 1.044 155 K CA 0.158 56.546 56.287 0.169 0.000 0.944 155 K CB 0.757 33.306 32.500 0.082 0.000 1.012 155 K HN 0.529 nan 8.250 nan 0.000 0.472 156 A N 5.037 127.967 122.820 0.184 0.000 2.409 156 A HA 0.275 4.595 4.320 -0.001 0.000 0.262 156 A C 0.842 178.390 177.584 -0.060 0.000 1.113 156 A CA -0.370 51.621 52.037 -0.076 0.000 0.790 156 A CB -0.246 18.659 19.000 -0.159 0.000 1.046 156 A HN 0.916 nan 8.150 nan 0.000 0.496 157 I N -0.052 120.459 120.570 -0.099 0.000 4.592 157 I HA 0.287 4.457 4.170 -0.001 0.000 0.329 157 I C 0.452 176.539 176.117 -0.049 0.000 1.309 157 I CA 0.399 61.673 61.300 -0.043 0.000 1.243 157 I CB 0.246 38.240 38.000 -0.010 0.000 1.241 157 I HN 0.531 nan 8.210 nan 0.000 0.434 158 S N 1.093 116.742 115.700 -0.084 0.000 2.579 158 S HA 0.782 5.252 4.470 -0.001 0.000 0.272 158 S C -1.224 173.334 174.600 -0.071 0.000 1.141 158 S CA -0.666 57.500 58.200 -0.056 0.000 0.843 158 S CB 2.406 65.588 63.200 -0.030 0.000 1.122 158 S HN 0.226 nan 8.310 nan 0.000 0.468 159 L N 1.287 122.491 121.223 -0.031 0.000 2.386 159 L HA 0.677 5.016 4.340 -0.001 0.000 0.271 159 L C -0.653 176.225 176.870 0.013 0.000 0.993 159 L CA -0.452 54.382 54.840 -0.009 0.000 0.819 159 L CB 2.146 44.210 42.059 0.009 0.000 1.294 159 L HN 0.794 nan 8.230 nan 0.000 0.414 160 E N 1.567 121.784 120.200 0.029 0.000 2.292 160 E HA 0.294 4.644 4.350 -0.001 0.000 0.272 160 E C -1.425 175.210 176.600 0.058 0.000 0.881 160 E CA -0.909 55.513 56.400 0.037 0.000 0.754 160 E CB 3.059 32.777 29.700 0.031 0.000 1.201 160 E HN 0.364 nan 8.360 nan 0.000 0.425 161 E N 2.977 123.210 120.200 0.055 0.000 2.223 161 E HA 0.051 4.401 4.350 -0.001 0.000 0.282 161 E C -0.884 175.746 176.600 0.051 0.000 1.046 161 E CA -0.152 56.288 56.400 0.066 0.000 0.857 161 E CB 0.261 29.996 29.700 0.059 0.000 1.055 161 E HN 0.358 nan 8.360 nan 0.000 0.409 162 K N 3.701 124.135 120.400 0.056 0.000 3.730 162 K HA -0.144 4.176 4.320 -0.001 0.000 0.276 162 K C -2.228 174.384 176.600 0.019 0.000 0.904 162 K CA 0.488 56.790 56.287 0.024 0.000 0.741 162 K CB -1.330 31.168 32.500 -0.003 0.000 1.542 162 K HN 0.517 nan 8.250 nan 0.000 0.446 163 P HA 0.046 nan 4.420 nan 0.000 0.280 163 P C 1.037 178.347 177.300 0.017 0.000 1.244 163 P CA -0.272 62.842 63.100 0.024 0.000 0.784 163 P CB 0.727 32.446 31.700 0.031 0.000 0.913 164 L N 1.252 122.482 121.223 0.012 0.000 2.141 164 L HA -0.075 4.265 4.340 -0.001 0.000 0.209 164 L C 0.959 177.836 176.870 0.012 0.000 1.094 164 L CA 1.588 56.432 54.840 0.008 0.000 0.763 164 L CB -0.270 41.793 42.059 0.006 0.000 0.908 164 L HN 0.457 nan 8.230 nan 0.000 0.437 165 E N -0.137 120.074 120.200 0.017 0.000 2.795 165 E HA 0.246 4.596 4.350 -0.001 0.000 0.226 165 E C -2.300 174.316 176.600 0.026 0.000 1.088 165 E CA -1.821 54.591 56.400 0.020 0.000 0.812 165 E CB 1.090 30.801 29.700 0.018 0.000 1.328 165 E HN 0.032 nan 8.360 nan 0.000 0.410 166 P HA -0.018 nan 4.420 nan 0.000 0.266 166 P C 0.131 177.457 177.300 0.042 0.000 1.195 166 P CA 0.062 63.186 63.100 0.040 0.000 0.768 166 P CB 0.793 32.520 31.700 0.045 0.000 0.838 167 K N 0.435 120.862 120.400 0.046 0.000 2.459 167 K HA 0.094 4.414 4.320 -0.001 0.000 0.193 167 K C 0.805 177.453 176.600 0.079 0.000 1.030 167 K CA 0.377 56.696 56.287 0.053 0.000 1.026 167 K CB 0.073 32.596 32.500 0.039 0.000 0.809 167 K HN 0.630 nan 8.250 nan 0.000 0.504 168 S N -1.291 114.464 115.700 0.090 0.000 2.727 168 S HA 0.274 4.744 4.470 -0.001 0.000 0.278 168 S C -0.560 174.078 174.600 0.062 0.000 1.186 168 S CA -1.043 57.239 58.200 0.136 0.000 0.836 168 S CB 0.809 64.170 63.200 0.269 0.000 1.186 168 S HN -0.075 nan 8.310 nan 0.000 0.499 169 N N -0.254 118.431 118.700 -0.025 0.000 2.235 169 N HA 0.236 4.976 4.740 -0.001 0.000 0.209 169 N C -1.424 173.815 175.510 -0.451 0.000 1.122 169 N CA 0.156 53.007 53.050 -0.332 0.000 0.845 169 N CB -0.039 38.015 38.487 -0.722 0.000 1.004 169 N HN 0.540 nan 8.380 nan 0.000 0.499 170 Y N 1.175 121.484 120.300 0.016 0.000 2.454 170 Y HA 0.428 4.977 4.550 -0.001 0.000 0.345 170 Y C 0.665 176.641 175.900 0.127 0.000 0.970 170 Y CA -0.848 57.325 58.100 0.121 0.000 1.204 170 Y CB 0.686 39.327 38.460 0.302 0.000 1.122 170 Y HN -0.057 nan 8.280 nan 0.000 0.514 171 A N 3.188 126.135 122.820 0.212 0.000 2.371 171 A HA 0.543 4.863 4.320 -0.001 0.000 0.257 171 A C -0.441 177.213 177.584 0.116 0.000 1.089 171 A CA -0.605 51.546 52.037 0.191 0.000 0.794 171 A CB 0.327 19.407 19.000 0.135 0.000 1.029 171 A HN 0.521 nan 8.150 nan 0.000 0.488 172 V N 2.786 122.752 119.914 0.087 0.000 2.461 172 V HA 0.337 4.457 4.120 -0.001 0.000 0.275 172 V C 1.167 177.140 176.094 -0.201 0.000 1.047 172 V CA 0.164 62.469 62.300 0.010 0.000 0.955 172 V CB 0.646 32.537 31.823 0.113 0.000 0.988 172 V HN 1.127 nan 8.190 nan 0.000 0.471 173 T N 1.821 116.071 114.554 -0.506 0.000 2.770 173 T HA 0.370 4.720 4.350 -0.001 0.000 0.281 173 T C 1.017 175.397 174.700 -0.534 0.000 0.981 173 T CA 0.044 61.500 62.100 -1.073 0.000 0.955 173 T CB 1.252 69.192 68.868 -1.548 0.000 1.060 173 T HN 0.816 nan 8.240 nan 0.000 0.531 174 G N 0.204 108.825 108.800 -0.299 0.000 3.530 174 G HA2 0.444 4.404 3.960 -0.001 0.000 0.269 174 G HA3 0.444 4.404 3.960 -0.001 0.000 0.269 174 G C -0.551 174.186 174.900 -0.272 0.000 1.314 174 G CA -0.287 44.755 45.100 -0.096 0.000 1.441 174 G HN 0.602 nan 8.290 nan 0.000 0.595 175 L N 0.605 121.396 121.223 -0.719 0.000 2.439 175 L HA 0.685 5.024 4.340 -0.001 0.000 0.270 175 L C -1.822 174.631 176.870 -0.695 0.000 0.972 175 L CA -1.771 52.777 54.840 -0.487 0.000 0.836 175 L CB 1.213 43.112 42.059 -0.267 0.000 1.255 175 L HN 0.166 nan 8.230 nan 0.000 0.404 176 Y N 4.525 124.733 120.300 -0.154 0.000 2.421 176 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 176 Y C -0.948 174.601 175.900 -0.585 0.000 0.996 176 Y CA -0.818 57.114 58.100 -0.279 0.000 1.046 176 Y CB 1.756 40.131 38.460 -0.141 0.000 1.226 176 Y HN 0.365 nan 8.280 nan 0.000 0.445 177 F N 2.547 122.246 119.950 -0.419 0.000 2.458 177 F HA 0.620 5.147 4.527 -0.001 0.000 0.336 177 F C -0.808 174.590 175.800 -0.670 0.000 1.114 177 F CA -1.154 56.630 58.000 -0.359 0.000 0.987 177 F CB 1.147 40.008 39.000 -0.230 0.000 1.130 177 F HN 0.362 nan 8.300 nan 0.000 0.458 178 Y N 0.813 121.170 120.300 0.095 0.000 2.545 178 Y HA 0.341 4.891 4.550 -0.001 0.000 0.348 178 Y C -0.062 175.860 175.900 0.037 0.000 1.002 178 Y CA -1.385 56.691 58.100 -0.039 0.000 1.039 178 Y CB 1.420 39.831 38.460 -0.082 0.000 1.271 178 Y HN 0.597 nan 8.280 nan 0.000 0.467 179 D N -0.477 120.050 120.400 0.212 0.000 2.469 179 D HA 0.049 4.689 4.640 -0.001 0.000 0.278 179 D C 0.357 176.760 176.300 0.171 0.000 1.231 179 D CA -0.241 53.862 54.000 0.172 0.000 1.075 179 D CB 0.385 41.278 40.800 0.155 0.000 1.121 179 D HN 0.621 nan 8.370 nan 0.000 0.571 180 Q N -1.247 118.622 119.800 0.115 0.000 2.515 180 Q HA -0.050 4.290 4.340 -0.001 0.000 0.212 180 Q C 1.584 177.612 176.000 0.046 0.000 0.970 180 Q CA 0.513 56.360 55.803 0.072 0.000 0.941 180 Q CB -0.038 28.725 28.738 0.043 0.000 0.998 180 Q HN 0.495 nan 8.270 nan 0.000 0.518 181 Q N -0.360 119.484 119.800 0.073 0.000 2.389 181 Q HA -0.039 4.300 4.340 -0.001 0.000 0.204 181 Q C 2.090 178.030 176.000 -0.101 0.000 0.944 181 Q CA 0.492 56.278 55.803 -0.028 0.000 0.908 181 Q CB 0.201 28.875 28.738 -0.106 0.000 1.002 181 Q HN 0.192 nan 8.270 nan 0.000 0.493 182 V N 0.038 119.911 119.914 -0.068 0.000 2.358 182 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 182 V C 2.015 177.889 176.094 -0.367 0.000 1.047 182 V CA 1.309 63.398 62.300 -0.351 0.000 1.035 182 V CB -0.078 31.231 31.823 -0.857 0.000 0.658 182 V HN 0.171 nan 8.190 nan 0.000 0.452 183 V N 0.715 120.517 119.914 -0.186 0.000 2.287 183 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 183 V C 2.361 178.416 176.094 -0.066 0.000 1.053 183 V CA 2.575 64.842 62.300 -0.055 0.000 1.027 183 V CB -0.783 31.065 31.823 0.042 0.000 0.646 183 V HN 0.614 nan 8.190 nan 0.000 0.447 184 D N -0.365 119.987 120.400 -0.081 0.000 2.183 184 D HA -0.054 4.585 4.640 -0.001 0.000 0.203 184 D C 2.069 178.306 176.300 -0.105 0.000 0.969 184 D CA 1.015 54.970 54.000 -0.076 0.000 0.842 184 D CB -0.153 40.605 40.800 -0.069 0.000 0.957 184 D HN 0.394 nan 8.370 nan 0.000 0.484 185 I N 1.164 121.638 120.570 -0.161 0.000 2.208 185 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 185 I C 2.406 178.440 176.117 -0.138 0.000 1.097 185 I CA 1.087 62.278 61.300 -0.181 0.000 1.363 185 I CB -0.157 37.677 38.000 -0.277 0.000 1.051 185 I HN -0.062 nan 8.210 nan 0.000 0.413 186 A N 0.661 123.397 122.820 -0.140 0.000 1.930 186 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 186 A C 2.347 179.912 177.584 -0.032 0.000 1.175 186 A CA 1.159 53.151 52.037 -0.075 0.000 0.627 186 A CB -0.503 18.488 19.000 -0.015 0.000 0.815 186 A HN 0.296 nan 8.150 nan 0.000 0.443 187 R N -0.315 120.166 120.500 -0.031 0.000 2.127 187 R HA -0.122 4.218 4.340 -0.001 0.000 0.238 187 R C 0.651 176.936 176.300 -0.024 0.000 1.134 187 R CA 1.437 57.527 56.100 -0.017 0.000 0.975 187 R CB -0.206 30.084 30.300 -0.017 0.000 0.865 187 R HN 0.407 nan 8.270 nan 0.000 0.447 188 D N -0.077 120.299 120.400 -0.039 0.000 2.339 188 D HA 0.081 4.720 4.640 -0.001 0.000 0.217 188 D C 0.262 176.542 176.300 -0.034 0.000 1.050 188 D CA 0.240 54.217 54.000 -0.038 0.000 0.856 188 D CB 0.243 41.012 40.800 -0.050 0.000 0.922 188 D HN 0.099 nan 8.370 nan 0.000 0.518 189 L N 1.197 122.401 121.223 -0.032 0.000 2.439 189 L HA 0.115 4.455 4.340 -0.001 0.000 0.269 189 L C 0.812 177.674 176.870 -0.014 0.000 1.179 189 L CA 0.076 54.902 54.840 -0.024 0.000 0.828 189 L CB 0.575 42.622 42.059 -0.021 0.000 1.106 189 L HN -0.308 nan 8.230 nan 0.000 0.467 190 K N 2.249 122.642 120.400 -0.011 0.000 2.221 190 K HA 0.550 4.869 4.320 -0.001 0.000 0.243 190 K C -2.411 174.188 176.600 -0.002 0.000 0.968 190 K CA -2.106 54.178 56.287 -0.006 0.000 0.846 190 K CB 1.007 33.503 32.500 -0.006 0.000 1.141 190 K HN 0.197 nan 8.250 nan 0.000 0.434 191 P HA 0.071 nan 4.420 nan 0.000 0.271 191 P C -0.097 177.205 177.300 0.004 0.000 1.218 191 P CA -0.192 62.911 63.100 0.004 0.000 0.780 191 P CB 0.581 32.285 31.700 0.005 0.000 0.901 192 S N 2.733 118.437 115.700 0.007 0.000 2.652 192 S HA 0.313 4.782 4.470 -0.001 0.000 0.267 192 S C -1.593 173.010 174.600 0.006 0.000 1.201 192 S CA -0.866 57.338 58.200 0.007 0.000 0.996 192 S CB -0.620 62.587 63.200 0.010 0.000 1.054 192 S HN 0.243 nan 8.310 nan 0.000 0.561 193 P HA 0.029 nan 4.420 nan 0.000 0.220 193 P C 1.056 178.360 177.300 0.006 0.000 1.148 193 P CA 0.940 64.044 63.100 0.006 0.000 0.803 193 P CB -0.029 31.674 31.700 0.005 0.000 0.782 194 R N -1.223 119.281 120.500 0.007 0.000 2.285 194 R HA 0.125 4.464 4.340 -0.001 0.000 0.213 194 R C 1.316 177.621 176.300 0.008 0.000 1.068 194 R CA 0.829 56.933 56.100 0.007 0.000 1.004 194 R CB -0.742 29.563 30.300 0.009 0.000 0.873 194 R HN 0.193 nan 8.270 nan 0.000 0.467 195 G N 1.109 109.914 108.800 0.008 0.000 2.137 195 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.237 195 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.237 195 G C -0.410 174.497 174.900 0.011 0.000 1.002 195 G CA -0.056 45.050 45.100 0.009 0.000 0.702 195 G HN 0.283 nan 8.290 nan 0.000 0.515 196 E N -0.698 119.509 120.200 0.012 0.000 2.336 196 E HA 0.555 4.905 4.350 -0.001 0.000 0.267 196 E C -0.098 176.510 176.600 0.014 0.000 0.906 196 E CA -0.993 55.416 56.400 0.015 0.000 0.781 196 E CB 1.735 31.446 29.700 0.019 0.000 1.261 196 E HN 0.185 nan 8.360 nan 0.000 0.436 197 L N 2.374 123.606 121.223 0.015 0.000 2.268 197 L HA 0.177 4.517 4.340 -0.001 0.000 0.289 197 L C 0.350 177.231 176.870 0.018 0.000 1.064 197 L CA -0.309 54.540 54.840 0.014 0.000 0.824 197 L CB 0.294 42.363 42.059 0.017 0.000 1.202 197 L HN 0.172 nan 8.230 nan 0.000 0.433 198 E N 2.875 123.084 120.200 0.014 0.000 2.283 198 E HA 0.056 4.406 4.350 -0.001 0.000 0.278 198 E C 0.780 177.381 176.600 0.002 0.000 1.027 198 E CA -0.374 56.035 56.400 0.016 0.000 0.843 198 E CB 2.549 32.261 29.700 0.021 0.000 1.062 198 E HN 0.456 nan 8.360 nan 0.000 0.401 199 I N 2.750 123.312 120.570 -0.013 0.000 2.394 199 I HA -0.233 3.937 4.170 -0.001 0.000 0.251 199 I C 1.883 177.979 176.117 -0.036 0.000 1.136 199 I CA 1.612 62.864 61.300 -0.079 0.000 1.425 199 I CB -0.060 37.785 38.000 -0.258 0.000 1.079 199 I HN 0.461 nan 8.210 nan 0.000 0.425 200 T N 0.326 114.892 114.554 0.020 0.000 2.788 200 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 200 T C 1.510 176.235 174.700 0.040 0.000 1.044 200 T CA 1.679 63.812 62.100 0.055 0.000 1.139 200 T CB -0.336 68.574 68.868 0.070 0.000 0.867 200 T HN 0.353 nan 8.240 nan 0.000 0.454 201 D N 0.696 121.108 120.400 0.020 0.000 2.144 201 D HA -0.041 4.599 4.640 -0.001 0.000 0.200 201 D C 2.243 178.545 176.300 0.003 0.000 0.978 201 D CA 0.502 54.507 54.000 0.008 0.000 0.833 201 D CB -0.554 40.244 40.800 -0.004 0.000 0.961 201 D HN 0.192 nan 8.370 nan 0.000 0.470 202 V N 1.593 121.501 119.914 -0.010 0.000 2.255 202 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 202 V C 2.075 178.255 176.094 0.144 0.000 1.051 202 V CA 1.608 63.899 62.300 -0.015 0.000 1.018 202 V CB -0.469 31.283 31.823 -0.119 0.000 0.641 202 V HN 0.170 nan 8.190 nan 0.000 0.445 203 N N 0.001 118.796 118.700 0.158 0.000 2.104 203 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 203 N C 1.966 177.580 175.510 0.174 0.000 1.024 203 N CA 1.503 54.682 53.050 0.214 0.000 0.853 203 N CB -0.486 38.095 38.487 0.156 0.000 1.008 203 N HN 0.443 nan 8.380 nan 0.000 0.424 204 R N 0.710 121.268 120.500 0.097 0.000 2.115 204 R HA 0.011 4.350 4.340 -0.001 0.000 0.230 204 R C 1.964 178.291 176.300 0.045 0.000 1.111 204 R CA 1.147 57.282 56.100 0.059 0.000 0.976 204 R CB -0.121 30.196 30.300 0.029 0.000 0.870 204 R HN 0.180 nan 8.270 nan 0.000 0.445 205 A N 0.031 122.865 122.820 0.023 0.000 1.908 205 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 205 A C 1.855 179.394 177.584 -0.075 0.000 1.181 205 A CA 1.262 53.262 52.037 -0.061 0.000 0.627 205 A CB -0.785 18.129 19.000 -0.143 0.000 0.818 205 A HN 0.471 nan 8.150 nan 0.000 0.445 206 Y N -1.019 119.276 120.300 -0.007 0.000 2.181 206 Y HA -0.154 4.395 4.550 -0.001 0.000 0.288 206 Y C 2.285 178.184 175.900 -0.001 0.000 1.146 206 Y CA 1.387 59.491 58.100 0.006 0.000 1.164 206 Y CB -0.365 38.120 38.460 0.041 0.000 0.982 206 Y HN 0.346 nan 8.280 nan 0.000 0.515 207 L N 0.666 121.979 121.223 0.150 0.000 2.012 207 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 207 L C 1.969 178.864 176.870 0.042 0.000 1.073 207 L CA 1.907 56.792 54.840 0.076 0.000 0.748 207 L CB -0.728 41.359 42.059 0.046 0.000 0.891 207 L HN 0.204 nan 8.230 nan 0.000 0.431 208 E N -0.605 119.610 120.200 0.025 0.000 2.171 208 E HA -0.244 4.106 4.350 -0.001 0.000 0.197 208 E C 1.808 178.406 176.600 -0.003 0.000 0.997 208 E CA 1.436 57.837 56.400 0.002 0.000 0.810 208 E CB -0.087 29.605 29.700 -0.014 0.000 0.738 208 E HN 0.526 nan 8.360 nan 0.000 0.467 209 R N -0.553 119.946 120.500 -0.001 0.000 2.359 209 R HA 0.152 4.491 4.340 -0.001 0.000 0.231 209 R C 0.826 177.137 176.300 0.018 0.000 0.913 209 R CA 0.400 56.497 56.100 -0.005 0.000 1.075 209 R CB 0.588 30.869 30.300 -0.031 0.000 1.087 209 R HN 0.122 nan 8.270 nan 0.000 0.515 210 G N 1.910 110.729 108.800 0.031 0.000 2.305 210 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.287 210 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.287 210 G C 0.215 175.146 174.900 0.052 0.000 1.036 210 G CA 0.316 45.437 45.100 0.035 0.000 0.887 210 G HN 0.480 nan 8.290 nan 0.000 0.505 211 Q N -1.555 118.303 119.800 0.096 0.000 2.115 211 Q HA 0.423 4.763 4.340 -0.001 0.000 0.249 211 Q C 0.169 176.253 176.000 0.140 0.000 0.830 211 Q CA -0.490 55.391 55.803 0.131 0.000 1.104 211 Q CB 1.076 29.935 28.738 0.201 0.000 1.207 211 Q HN 0.434 nan 8.270 nan 0.000 0.464 212 L N 0.759 122.035 121.223 0.088 0.000 2.272 212 L HA 0.465 4.805 4.340 -0.001 0.000 0.289 212 L C -0.561 176.287 176.870 -0.038 0.000 1.032 212 L CA -0.137 54.709 54.840 0.010 0.000 0.810 212 L CB 1.872 43.957 42.059 0.043 0.000 1.205 212 L HN -0.113 nan 8.230 nan 0.000 0.422 213 S N 4.467 120.105 115.700 -0.103 0.000 2.438 213 S HA 0.620 5.089 4.470 -0.001 0.000 0.293 213 S C -0.743 173.763 174.600 -0.157 0.000 1.141 213 S CA -0.582 57.547 58.200 -0.117 0.000 1.080 213 S CB 0.633 63.738 63.200 -0.158 0.000 0.978 213 S HN 0.469 nan 8.310 nan 0.000 0.479 214 V N 6.412 126.275 119.914 -0.086 0.000 2.334 214 V HA 0.454 4.574 4.120 -0.001 0.000 0.281 214 V C -0.228 175.841 176.094 -0.042 0.000 1.016 214 V CA -0.637 61.628 62.300 -0.058 0.000 0.832 214 V CB 1.261 33.121 31.823 0.061 0.000 0.999 214 V HN 0.796 nan 8.190 nan 0.000 0.439 215 E N 4.152 124.264 120.200 -0.147 0.000 2.179 215 E HA 0.443 4.793 4.350 -0.001 0.000 0.275 215 E C -0.517 176.147 176.600 0.107 0.000 0.945 215 E CA -0.861 55.508 56.400 -0.052 0.000 0.792 215 E CB 2.569 32.198 29.700 -0.117 0.000 1.125 215 E HN 0.342 nan 8.360 nan 0.000 0.397 216 I N 2.691 123.320 120.570 0.097 0.000 2.598 216 I HA 0.041 4.211 4.170 -0.001 0.000 0.284 216 I C 0.680 176.960 176.117 0.272 0.000 1.140 216 I CA 0.222 61.612 61.300 0.149 0.000 1.420 216 I CB -0.108 37.904 38.000 0.020 0.000 1.387 216 I HN 0.454 nan 8.210 nan 0.000 0.553 217 M N 6.340 126.157 119.600 0.361 0.000 2.055 217 M HA 0.446 4.925 4.480 -0.001 0.000 0.347 217 M C 0.440 177.043 176.300 0.505 0.000 1.123 217 M CA -0.391 55.138 55.300 0.381 0.000 1.035 217 M CB 0.687 33.457 32.600 0.284 0.000 1.484 217 M HN 0.693 nan 8.290 nan 0.000 0.428 218 G N 3.802 112.908 108.800 0.509 0.000 2.636 218 G HA2 0.100 4.060 3.960 -0.001 0.000 0.246 218 G HA3 0.100 4.060 3.960 -0.001 0.000 0.246 218 G C 0.751 175.832 174.900 0.303 0.000 1.216 218 G CA -0.616 44.688 45.100 0.339 0.000 0.854 218 G HN 0.995 nan 8.290 nan 0.000 0.572 219 R N 0.209 120.771 120.500 0.104 0.000 2.200 219 R HA -0.059 4.281 4.340 -0.001 0.000 0.234 219 R C 2.122 178.483 176.300 0.101 0.000 1.127 219 R CA 1.449 57.562 56.100 0.021 0.000 0.989 219 R CB -0.714 29.554 30.300 -0.053 0.000 0.869 219 R HN 0.526 nan 8.270 nan 0.000 0.459 220 G N 0.646 109.486 108.800 0.067 0.000 2.462 220 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.220 220 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.220 220 G C 0.077 174.956 174.900 -0.036 0.000 1.121 220 G CA 0.440 45.526 45.100 -0.023 0.000 0.758 220 G HN 0.331 nan 8.290 nan 0.000 0.559 221 Y N 0.132 120.563 120.300 0.220 0.000 2.307 221 Y HA 0.530 5.079 4.550 -0.000 0.000 0.324 221 Y C 0.573 176.668 175.900 0.325 0.000 1.238 221 Y CA -0.638 57.596 58.100 0.224 0.000 1.280 221 Y CB 1.407 39.991 38.460 0.206 0.000 1.248 221 Y HN 0.124 nan 8.280 nan 0.000 0.508 222 A N 2.573 125.647 122.820 0.424 0.000 2.276 222 A HA 0.446 4.766 4.320 -0.001 0.000 0.316 222 A C -1.854 175.708 177.584 -0.037 0.000 1.229 222 A CA -0.450 51.700 52.037 0.189 0.000 0.851 222 A CB 0.073 19.068 19.000 -0.008 0.000 1.165 222 A HN 0.782 nan 8.150 nan 0.000 0.513 223 W N 4.852 125.829 121.300 -0.539 0.000 2.424 223 W HA 0.643 5.302 4.660 -0.001 0.000 0.318 223 W C -1.934 174.216 176.519 -0.616 0.000 1.016 223 W CA -0.885 55.949 57.345 -0.853 0.000 1.268 223 W CB 0.741 29.384 29.460 -1.362 0.000 1.297 223 W HN 0.560 nan 8.180 nan 0.000 0.428 224 L N 5.558 126.186 121.223 -0.992 0.000 2.323 224 L HA 0.643 4.982 4.340 -0.001 0.000 0.265 224 L C -0.509 175.834 176.870 -0.878 0.000 1.012 224 L CA -1.085 53.221 54.840 -0.890 0.000 0.820 224 L CB 2.197 43.913 42.059 -0.572 0.000 1.334 224 L HN 0.483 nan 8.230 nan 0.000 0.427 225 D N -2.490 117.515 120.400 -0.658 0.000 2.581 225 D HA 0.343 4.983 4.640 -0.001 0.000 0.232 225 D C -0.050 176.106 176.300 -0.240 0.000 1.143 225 D CA -0.553 53.217 54.000 -0.384 0.000 0.881 225 D CB 1.848 42.477 40.800 -0.285 0.000 1.500 225 D HN 0.502 nan 8.370 nan 0.000 0.458 226 T N -2.064 112.399 114.554 -0.152 0.000 3.264 226 T HA 0.345 4.695 4.350 -0.001 0.000 0.257 226 T C 1.480 176.132 174.700 -0.080 0.000 0.976 226 T CA -0.101 61.935 62.100 -0.107 0.000 0.908 226 T CB -0.291 68.529 68.868 -0.080 0.000 1.082 226 T HN 0.528 nan 8.240 nan 0.000 0.567 227 G N 1.906 110.654 108.800 -0.087 0.000 2.471 227 G HA2 0.118 4.078 3.960 -0.001 0.000 0.219 227 G HA3 0.118 4.078 3.960 -0.001 0.000 0.219 227 G C 0.806 175.620 174.900 -0.144 0.000 1.125 227 G CA 0.854 45.899 45.100 -0.092 0.000 0.775 227 G HN 0.755 nan 8.290 nan 0.000 0.548 228 T N -4.261 110.205 114.554 -0.146 0.000 2.942 228 T HA 0.428 4.778 4.350 -0.001 0.000 0.289 228 T C 1.009 175.616 174.700 -0.154 0.000 1.044 228 T CA -0.700 61.278 62.100 -0.203 0.000 1.023 228 T CB 1.542 70.326 68.868 -0.139 0.000 1.123 228 T HN 0.072 nan 8.240 nan 0.000 0.512 229 H N 0.761 119.812 119.070 -0.033 0.000 2.319 229 H HA -0.075 4.481 4.556 -0.001 0.000 0.297 229 H C 1.611 176.922 175.328 -0.028 0.000 1.097 229 H CA 2.053 58.087 56.048 -0.023 0.000 1.285 229 H CB -0.268 29.485 29.762 -0.014 0.000 1.368 229 H HN 0.666 nan 8.280 nan 0.000 0.495 230 D N 0.035 120.488 120.400 0.089 0.000 2.097 230 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 230 D C 2.399 178.692 176.300 -0.012 0.000 0.984 230 D CA 1.760 55.780 54.000 0.032 0.000 0.826 230 D CB -0.343 40.465 40.800 0.014 0.000 0.973 230 D HN 0.420 nan 8.370 nan 0.000 0.460 231 S N 0.599 116.272 115.700 -0.046 0.000 2.383 231 S HA -0.133 4.337 4.470 -0.001 0.000 0.227 231 S C 2.044 176.593 174.600 -0.086 0.000 1.026 231 S CA 0.585 58.734 58.200 -0.085 0.000 0.981 231 S CB -0.512 62.619 63.200 -0.115 0.000 0.818 231 S HN 0.197 nan 8.310 nan 0.000 0.472 232 L N 1.021 122.213 121.223 -0.053 0.000 2.046 232 L HA 0.135 4.475 4.340 -0.001 0.000 0.208 232 L C 2.252 179.108 176.870 -0.023 0.000 1.077 232 L CA 1.622 56.439 54.840 -0.040 0.000 0.747 232 L CB -1.055 41.002 42.059 -0.003 0.000 0.896 232 L HN 0.403 nan 8.230 nan 0.000 0.432 233 L N -0.323 120.900 121.223 -0.001 0.000 2.056 233 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 233 L C 2.446 179.311 176.870 -0.009 0.000 1.078 233 L CA 1.700 56.544 54.840 0.006 0.000 0.749 233 L CB -0.582 41.486 42.059 0.015 0.000 0.901 233 L HN 0.389 nan 8.230 nan 0.000 0.433 234 E N -0.604 119.580 120.200 -0.026 0.000 2.085 234 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 234 E C 2.172 178.752 176.600 -0.035 0.000 0.994 234 E CA 1.164 57.544 56.400 -0.032 0.000 0.801 234 E CB -0.297 29.368 29.700 -0.059 0.000 0.743 234 E HN 0.654 nan 8.360 nan 0.000 0.453 235 A N 1.085 123.857 122.820 -0.080 0.000 1.902 235 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 235 A C 2.420 179.990 177.584 -0.024 0.000 1.181 235 A CA 1.823 53.801 52.037 -0.098 0.000 0.623 235 A CB -1.214 17.678 19.000 -0.180 0.000 0.818 235 A HN 0.381 nan 8.150 nan 0.000 0.443 236 G N -0.909 107.883 108.800 -0.013 0.000 2.446 236 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.217 236 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.217 236 G C 1.621 176.503 174.900 -0.031 0.000 1.168 236 G CA 1.388 46.510 45.100 0.036 0.000 0.771 236 G HN 0.561 nan 8.290 nan 0.000 0.551 237 Q N -0.310 119.470 119.800 -0.034 0.000 2.124 237 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 237 Q C 2.061 178.000 176.000 -0.102 0.000 0.977 237 Q CA 1.372 57.123 55.803 -0.087 0.000 0.850 237 Q CB -0.555 28.158 28.738 -0.042 0.000 0.901 237 Q HN 0.458 nan 8.270 nan 0.000 0.429 238 F N -0.330 119.518 119.950 -0.171 0.000 2.102 238 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 238 F C 1.595 177.258 175.800 -0.227 0.000 1.105 238 F CA 1.146 59.036 58.000 -0.182 0.000 1.239 238 F CB -0.107 38.795 39.000 -0.164 0.000 0.991 238 F HN 0.118 nan 8.300 nan 0.000 0.474 239 I N 0.613 121.122 120.570 -0.101 0.000 2.315 239 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 239 I C 2.727 178.646 176.117 -0.331 0.000 1.117 239 I CA 1.372 62.590 61.300 -0.137 0.000 1.404 239 I CB -2.107 35.951 38.000 0.096 0.000 1.071 239 I HN 0.238 nan 8.210 nan 0.000 0.419 240 A N 0.319 122.802 122.820 -0.560 0.000 1.877 240 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 240 A C 2.454 179.744 177.584 -0.489 0.000 1.186 240 A CA 2.433 53.906 52.037 -0.940 0.000 0.620 240 A CB -1.099 17.281 19.000 -1.033 0.000 0.822 240 A HN 0.378 nan 8.150 nan 0.000 0.443 241 T N 0.527 114.846 114.554 -0.392 0.000 2.652 241 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 241 T C 1.836 176.354 174.700 -0.303 0.000 1.039 241 T CA 1.619 63.535 62.100 -0.306 0.000 1.153 241 T CB -0.447 68.238 68.868 -0.304 0.000 0.863 241 T HN 0.376 nan 8.240 nan 0.000 0.428 242 L N 0.597 121.577 121.223 -0.405 0.000 2.017 242 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 242 L C 2.743 179.498 176.870 -0.191 0.000 1.073 242 L CA 1.557 56.199 54.840 -0.330 0.000 0.745 242 L CB -0.580 41.202 42.059 -0.462 0.000 0.894 242 L HN 0.331 nan 8.230 nan 0.000 0.432 243 E N -0.150 119.945 120.200 -0.174 0.000 2.106 243 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 243 E C 1.896 178.454 176.600 -0.070 0.000 0.984 243 E CA 0.822 57.166 56.400 -0.093 0.000 0.806 243 E CB -0.097 29.588 29.700 -0.024 0.000 0.750 243 E HN 0.465 nan 8.360 nan 0.000 0.458 244 N N 0.859 119.504 118.700 -0.092 0.000 2.331 244 N HA -0.124 4.616 4.740 -0.001 0.000 0.180 244 N C 1.800 177.279 175.510 -0.052 0.000 1.019 244 N CA 0.718 53.734 53.050 -0.057 0.000 0.881 244 N CB -0.075 38.369 38.487 -0.071 0.000 0.972 244 N HN 0.022 nan 8.380 nan 0.000 0.435 245 R N 1.558 122.012 120.500 -0.076 0.000 2.057 245 R HA 0.041 4.380 4.340 -0.001 0.000 0.229 245 R C 1.914 178.196 176.300 -0.030 0.000 1.136 245 R CA 1.554 57.620 56.100 -0.056 0.000 0.952 245 R CB -0.407 29.848 30.300 -0.077 0.000 0.848 245 R HN 0.273 nan 8.270 nan 0.000 0.430 246 Q N -1.293 118.490 119.800 -0.028 0.000 2.212 246 Q HA 0.164 4.504 4.340 -0.001 0.000 0.199 246 Q C 0.896 176.909 176.000 0.022 0.000 0.950 246 Q CA 0.850 56.655 55.803 0.003 0.000 0.863 246 Q CB 0.324 29.071 28.738 0.015 0.000 0.944 246 Q HN 0.637 nan 8.270 nan 0.000 0.465 247 G N 0.830 109.637 108.800 0.011 0.000 2.155 247 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.257 247 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.257 247 G C -0.129 174.820 174.900 0.081 0.000 0.983 247 G CA 0.207 45.330 45.100 0.037 0.000 0.676 247 G HN 0.194 nan 8.290 nan 0.000 0.528 248 L N -0.687 120.561 121.223 0.041 0.000 2.354 248 L HA 0.625 4.965 4.340 -0.001 0.000 0.269 248 L C 0.354 177.149 176.870 -0.124 0.000 1.005 248 L CA -1.130 53.757 54.840 0.078 0.000 0.819 248 L CB 1.889 44.023 42.059 0.126 0.000 1.311 248 L HN -0.051 nan 8.230 nan 0.000 0.423 249 K N 1.090 121.317 120.400 -0.289 0.000 2.123 249 K HA 0.558 4.878 4.320 -0.001 0.000 0.259 249 K C -1.050 175.538 176.600 -0.021 0.000 0.960 249 K CA -0.786 55.320 56.287 -0.302 0.000 0.872 249 K CB 2.505 34.603 32.500 -0.670 0.000 1.079 249 K HN 0.208 nan 8.250 nan 0.000 0.440 250 V N 1.953 121.899 119.914 0.053 0.000 2.465 250 V HA 0.250 4.370 4.120 -0.001 0.000 0.279 250 V C 0.439 176.579 176.094 0.076 0.000 1.045 250 V CA 0.025 62.416 62.300 0.151 0.000 0.938 250 V CB 0.746 32.723 31.823 0.257 0.000 0.986 250 V HN 1.040 nan 8.190 nan 0.000 0.467 251 A N 3.787 126.652 122.820 0.075 0.000 2.846 251 A HA -0.192 4.127 4.320 -0.001 0.000 0.287 251 A C 0.375 177.940 177.584 -0.033 0.000 1.469 251 A CA 0.437 52.452 52.037 -0.035 0.000 0.757 251 A CB -2.176 16.644 19.000 -0.300 0.000 1.033 251 A HN 0.806 nan 8.150 nan 0.000 0.516 252 C N 0.481 119.796 119.300 0.024 0.000 2.322 252 C HA 0.421 4.881 4.460 -0.001 0.000 0.343 252 C C -0.127 174.786 174.990 -0.128 0.000 1.190 252 C CA -0.444 58.600 59.018 0.045 0.000 1.704 252 C CB 0.161 27.936 27.740 0.059 0.000 2.293 252 C HN 0.587 nan 8.230 nan 0.000 0.523 253 P HA -0.086 nan 4.420 nan 0.000 0.218 253 P C 1.090 178.038 177.300 -0.587 0.000 1.149 253 P CA 1.248 64.019 63.100 -0.548 0.000 0.817 253 P CB 0.318 31.405 31.700 -1.022 0.000 0.785 254 E N -0.234 119.579 120.200 -0.645 0.000 2.072 254 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 254 E C 2.059 178.539 176.600 -0.201 0.000 0.985 254 E CA 1.013 57.124 56.400 -0.481 0.000 0.801 254 E CB -0.625 28.891 29.700 -0.307 0.000 0.750 254 E HN 0.395 nan 8.360 nan 0.000 0.452 255 E N 0.565 120.677 120.200 -0.146 0.000 2.051 255 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 255 E C 1.990 178.562 176.600 -0.046 0.000 0.991 255 E CA 1.186 57.551 56.400 -0.057 0.000 0.799 255 E CB -0.109 29.585 29.700 -0.010 0.000 0.748 255 E HN 0.233 nan 8.360 nan 0.000 0.449 256 I N 1.046 121.559 120.570 -0.095 0.000 2.226 256 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 256 I C 2.623 178.610 176.117 -0.217 0.000 1.100 256 I CA 1.031 62.247 61.300 -0.139 0.000 1.374 256 I CB -0.362 37.577 38.000 -0.101 0.000 1.057 256 I HN 0.202 nan 8.210 nan 0.000 0.413 257 A N 0.238 122.989 122.820 -0.114 0.000 1.908 257 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 257 A C 2.324 179.893 177.584 -0.024 0.000 1.181 257 A CA 1.874 53.903 52.037 -0.013 0.000 0.627 257 A CB -1.077 18.042 19.000 0.199 0.000 0.818 257 A HN 0.548 nan 8.150 nan 0.000 0.445 258 Y N 0.547 120.773 120.300 -0.123 0.000 2.200 258 Y HA -0.133 4.417 4.550 -0.001 0.000 0.290 258 Y C 2.403 178.207 175.900 -0.160 0.000 1.137 258 Y CA 1.848 59.883 58.100 -0.108 0.000 1.163 258 Y CB -0.323 38.072 38.460 -0.109 0.000 0.988 258 Y HN 0.270 nan 8.280 nan 0.000 0.518 259 R N -0.366 119.990 120.500 -0.240 0.000 2.148 259 R HA -0.093 4.246 4.340 -0.001 0.000 0.223 259 R C 1.780 177.839 176.300 -0.402 0.000 1.088 259 R CA 1.155 57.041 56.100 -0.357 0.000 0.985 259 R CB -0.143 30.006 30.300 -0.252 0.000 0.880 259 R HN 0.413 nan 8.270 nan 0.000 0.451 260 Q N 0.600 120.095 119.800 -0.509 0.000 2.403 260 Q HA 0.032 4.371 4.340 -0.001 0.000 0.203 260 Q C 0.036 175.727 176.000 -0.515 0.000 0.932 260 Q CA 0.285 55.661 55.803 -0.712 0.000 0.945 260 Q CB 0.494 28.295 28.738 -1.563 0.000 1.045 260 Q HN 0.260 nan 8.270 nan 0.000 0.511 261 K N -1.281 118.939 120.400 -0.301 0.000 3.209 261 K HA -0.180 4.140 4.320 -0.001 0.000 0.289 261 K C 0.218 176.911 176.600 0.156 0.000 1.191 261 K CA 0.777 57.011 56.287 -0.087 0.000 0.851 261 K CB -1.374 31.087 32.500 -0.063 0.000 1.242 261 K HN 0.268 nan 8.250 nan 0.000 0.480 262 W N 0.853 122.172 121.300 0.031 0.000 2.467 262 W HA 0.172 4.832 4.660 -0.000 0.000 0.275 262 W C 1.415 177.984 176.519 0.083 0.000 1.239 262 W CA 0.574 57.954 57.345 0.059 0.000 1.266 262 W CB -0.369 29.134 29.460 0.072 0.000 1.112 262 W HN 0.272 nan 8.180 nan 0.000 0.576 263 I N -1.002 119.748 120.570 0.299 0.000 2.934 263 I HA 0.516 4.686 4.170 -0.001 0.000 0.306 263 I C -0.535 175.719 176.117 0.228 0.000 1.110 263 I CA -1.216 60.228 61.300 0.239 0.000 1.019 263 I CB 2.203 40.345 38.000 0.236 0.000 1.227 263 I HN -0.279 nan 8.210 nan 0.000 0.434 264 D N 2.982 123.501 120.400 0.198 0.000 2.494 264 D HA 0.571 5.211 4.640 -0.001 0.000 0.259 264 D C 0.991 177.421 176.300 0.216 0.000 1.109 264 D CA -0.361 53.767 54.000 0.214 0.000 1.040 264 D CB 1.423 42.300 40.800 0.129 0.000 1.175 264 D HN 0.693 nan 8.370 nan 0.000 0.584 265 A N 0.160 123.121 122.820 0.235 0.000 1.917 265 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 265 A C 2.148 179.732 177.584 -0.001 0.000 1.182 265 A CA 2.838 54.932 52.037 0.095 0.000 0.633 265 A CB -1.484 17.588 19.000 0.120 0.000 0.819 265 A HN 0.723 nan 8.150 nan 0.000 0.448 266 A N -0.949 121.894 122.820 0.038 0.000 1.930 266 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 266 A C 2.115 179.713 177.584 0.024 0.000 1.175 266 A CA 1.649 53.700 52.037 0.023 0.000 0.627 266 A CB -0.513 18.508 19.000 0.036 0.000 0.815 266 A HN 0.676 nan 8.150 nan 0.000 0.443 267 Q N -1.092 118.736 119.800 0.047 0.000 2.079 267 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 267 Q C 2.068 178.090 176.000 0.038 0.000 0.974 267 Q CA 1.306 57.148 55.803 0.064 0.000 0.840 267 Q CB -0.326 28.476 28.738 0.106 0.000 0.898 267 Q HN 0.564 nan 8.270 nan 0.000 0.430 268 L N 1.320 122.526 121.223 -0.028 0.000 2.046 268 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 268 L C 2.143 178.960 176.870 -0.089 0.000 1.077 268 L CA 1.895 56.668 54.840 -0.112 0.000 0.747 268 L CB -0.422 41.412 42.059 -0.375 0.000 0.896 268 L HN 0.207 nan 8.230 nan 0.000 0.432 269 E N -0.615 119.534 120.200 -0.085 0.000 2.077 269 E HA -0.289 4.060 4.350 -0.001 0.000 0.193 269 E C 2.209 178.804 176.600 -0.008 0.000 0.989 269 E CA 1.270 57.637 56.400 -0.055 0.000 0.800 269 E CB -0.088 29.584 29.700 -0.047 0.000 0.746 269 E HN 0.463 nan 8.360 nan 0.000 0.452 270 K N 0.246 120.654 120.400 0.014 0.000 2.211 270 K HA -0.101 4.219 4.320 -0.001 0.000 0.203 270 K C 2.152 178.791 176.600 0.065 0.000 1.050 270 K CA 0.620 56.930 56.287 0.038 0.000 0.945 270 K CB 0.031 32.559 32.500 0.046 0.000 0.732 270 K HN 0.208 nan 8.250 nan 0.000 0.451 271 L N -0.037 121.235 121.223 0.082 0.000 2.156 271 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 271 L C 2.452 179.397 176.870 0.124 0.000 1.095 271 L CA 0.942 55.866 54.840 0.140 0.000 0.770 271 L CB -0.385 41.783 42.059 0.183 0.000 0.914 271 L HN 0.186 nan 8.230 nan 0.000 0.439 272 A N 0.063 122.925 122.820 0.068 0.000 1.968 272 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 272 A C 2.561 180.185 177.584 0.066 0.000 1.169 272 A CA 1.346 53.420 52.037 0.062 0.000 0.638 272 A CB -0.523 18.477 19.000 -0.001 0.000 0.812 272 A HN 0.365 nan 8.150 nan 0.000 0.446 273 A N 0.996 123.846 122.820 0.051 0.000 1.859 273 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 273 A C 0.501 178.116 177.584 0.052 0.000 1.209 273 A CA 2.055 54.118 52.037 0.042 0.000 0.639 273 A CB -1.872 17.149 19.000 0.035 0.000 0.835 273 A HN 0.516 nan 8.150 nan 0.000 0.450 274 P HA -0.052 nan 4.420 nan 0.000 0.225 274 P C 0.908 178.251 177.300 0.071 0.000 1.148 274 P CA 0.886 64.022 63.100 0.061 0.000 0.779 274 P CB -0.082 31.658 31.700 0.066 0.000 0.780 275 L N -1.328 119.953 121.223 0.096 0.000 2.640 275 L HA 0.282 4.622 4.340 -0.001 0.000 0.230 275 L C 2.357 179.287 176.870 0.100 0.000 1.123 275 L CA 0.127 55.036 54.840 0.115 0.000 0.900 275 L CB -0.457 41.719 42.059 0.196 0.000 1.146 275 L HN -0.151 nan 8.230 nan 0.000 0.484 276 A N 0.421 123.285 122.820 0.073 0.000 2.131 276 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 276 A C 2.028 179.642 177.584 0.050 0.000 1.158 276 A CA 1.244 53.316 52.037 0.057 0.000 0.665 276 A CB -0.266 18.757 19.000 0.038 0.000 0.795 276 A HN 0.339 nan 8.150 nan 0.000 0.460 277 K N 0.203 120.631 120.400 0.047 0.000 2.505 277 K HA -0.003 4.317 4.320 -0.001 0.000 0.192 277 K C 0.188 176.812 176.600 0.040 0.000 1.025 277 K CA 0.282 56.591 56.287 0.036 0.000 1.086 277 K CB -0.105 32.412 32.500 0.028 0.000 0.840 277 K HN 0.759 nan 8.250 nan 0.000 0.514 278 N N -2.024 116.711 118.700 0.059 0.000 2.571 278 N HA 0.077 4.817 4.740 -0.001 0.000 0.273 278 N C 0.866 176.429 175.510 0.088 0.000 1.340 278 N CA -0.307 52.781 53.050 0.063 0.000 0.789 278 N CB 0.993 39.515 38.487 0.058 0.000 1.514 278 N HN -0.116 nan 8.380 nan 0.000 0.499 279 G N 0.202 109.050 108.800 0.080 0.000 2.469 279 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.220 279 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.220 279 G C 1.015 175.994 174.900 0.131 0.000 1.136 279 G CA 0.984 46.135 45.100 0.085 0.000 0.759 279 G HN 0.670 nan 8.290 nan 0.000 0.562 280 Y N 1.554 121.881 120.300 0.044 0.000 2.200 280 Y HA 0.056 4.605 4.550 -0.001 0.000 0.290 280 Y C 2.798 178.772 175.900 0.124 0.000 1.137 280 Y CA 1.529 59.678 58.100 0.081 0.000 1.163 280 Y CB -0.256 38.234 38.460 0.050 0.000 0.988 280 Y HN 0.140 nan 8.280 nan 0.000 0.518 281 G N -0.739 108.222 108.800 0.269 0.000 2.421 281 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 281 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 281 G C 1.385 176.326 174.900 0.069 0.000 1.143 281 G CA 0.701 45.902 45.100 0.168 0.000 0.784 281 G HN 0.439 nan 8.290 nan 0.000 0.541 282 Q N -1.001 118.843 119.800 0.074 0.000 2.079 282 Q HA -0.119 4.220 4.340 -0.001 0.000 0.200 282 Q C 2.193 178.209 176.000 0.027 0.000 0.974 282 Q CA 1.289 57.117 55.803 0.042 0.000 0.840 282 Q CB -0.316 28.453 28.738 0.052 0.000 0.898 282 Q HN 0.587 nan 8.270 nan 0.000 0.430 283 Y N 1.340 121.587 120.300 -0.088 0.000 2.128 283 Y HA -0.250 4.299 4.550 -0.001 0.000 0.284 283 Y C 1.736 177.539 175.900 -0.162 0.000 1.154 283 Y CA 1.479 59.496 58.100 -0.138 0.000 1.149 283 Y CB -0.294 38.034 38.460 -0.220 0.000 0.976 283 Y HN 0.024 nan 8.280 nan 0.000 0.505 284 L N -0.017 121.061 121.223 -0.243 0.000 2.042 284 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 284 L C 2.578 179.276 176.870 -0.287 0.000 1.076 284 L CA 1.773 56.421 54.840 -0.319 0.000 0.749 284 L CB -0.636 41.334 42.059 -0.148 0.000 0.893 284 L HN 0.168 nan 8.230 nan 0.000 0.432 285 K N -0.008 120.287 120.400 -0.174 0.000 2.026 285 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 285 K C 2.279 178.779 176.600 -0.167 0.000 1.048 285 K CA 1.374 57.576 56.287 -0.142 0.000 0.929 285 K CB -0.137 32.319 32.500 -0.074 0.000 0.713 285 K HN 0.166 nan 8.250 nan 0.000 0.439 286 R N 1.173 121.569 120.500 -0.173 0.000 2.105 286 R HA -0.089 4.250 4.340 -0.001 0.000 0.239 286 R C 2.154 178.331 176.300 -0.206 0.000 1.135 286 R CA 0.994 57.000 56.100 -0.157 0.000 0.967 286 R CB -0.210 30.018 30.300 -0.119 0.000 0.861 286 R HN 0.146 nan 8.270 nan 0.000 0.442 287 L N 0.710 121.734 121.223 -0.332 0.000 2.261 287 L HA -0.184 4.156 4.340 -0.001 0.000 0.216 287 L C 2.047 178.798 176.870 -0.198 0.000 1.114 287 L CA 0.839 55.493 54.840 -0.310 0.000 0.777 287 L CB -0.239 41.558 42.059 -0.437 0.000 0.910 287 L HN 0.312 nan 8.230 nan 0.000 0.440 288 L N -0.756 120.334 121.223 -0.222 0.000 2.217 288 L HA -0.106 4.234 4.340 -0.001 0.000 0.211 288 L C 1.829 178.659 176.870 -0.066 0.000 1.107 288 L CA 1.470 56.215 54.840 -0.158 0.000 0.783 288 L CB -0.427 41.530 42.059 -0.171 0.000 0.919 288 L HN 0.367 nan 8.230 nan 0.000 0.442 289 T N -4.460 110.049 114.554 -0.075 0.000 3.252 289 T HA 0.232 4.582 4.350 -0.001 0.000 0.286 289 T C 0.031 174.701 174.700 -0.050 0.000 1.013 289 T CA -0.461 61.610 62.100 -0.048 0.000 0.914 289 T CB 0.179 69.020 68.868 -0.044 0.000 1.131 289 T HN 0.177 nan 8.240 nan 0.000 0.529 290 E N 0.984 121.144 120.200 -0.066 0.000 2.266 290 E HA 0.443 4.792 4.350 -0.001 0.000 0.268 290 E C -1.266 175.269 176.600 -0.108 0.000 0.879 290 E CA -0.600 55.754 56.400 -0.076 0.000 0.762 290 E CB 1.855 31.508 29.700 -0.078 0.000 1.199 290 E HN 0.086 nan 8.360 nan 0.000 0.422 291 T N 2.676 117.135 114.554 -0.158 0.000 2.743 291 T HA 0.314 4.664 4.350 -0.001 0.000 0.293 291 T C -0.611 173.836 174.700 -0.421 0.000 0.945 291 T CA -0.398 61.527 62.100 -0.292 0.000 1.030 291 T CB 0.879 69.529 68.868 -0.364 0.000 0.912 291 T HN 0.202 nan 8.240 nan 0.000 0.483 292 V N 5.043 124.738 119.914 -0.366 0.000 2.384 292 V HA 0.398 4.518 4.120 -0.001 0.000 0.287 292 V C -0.619 175.280 176.094 -0.325 0.000 1.020 292 V CA -0.950 61.181 62.300 -0.282 0.000 0.850 292 V CB 0.622 32.378 31.823 -0.111 0.000 0.987 292 V HN 0.803 nan 8.190 nan 0.000 0.436 293 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 293 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 293 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758