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 1y8a_1_A DATA FIRST_RESID -2 DATA SEQUENCE QGHMFFTDWE GPWILTDFAL ELCMAVFNNA RFFSNLSEYD DYLAYEVRRE DATA SEQUENCE GYEAGYTLKL LTPFLAAAGV KNRDVERIAE LSAKFVPDAE KAMATLQERW DATA SEQUENCE TPVVISTSYT QYLRRTASMI GVRGELHGTE VDFDSIAVPE GLREELLSII DATA SEQUENCE DVIASLSGEE LFRKLDELFS RSEVRKIVES VKAVGAGEKA KIMRGYCESK DATA SEQUENCE GIDFPVVVGD SISDYKMFEA ARGLGGVAIA FNGNEYALKH ADVVIISPTA DATA SEQUENCE MSEAKVIELF MERKERAFEV LSAVSIPETE IYIMENSDFG EVLEKSKRMR DATA SEQUENCE VRLRGLAGEL GGS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -2 Q C 0.000 176.015 176.000 0.025 0.000 1.003 -2 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 -2 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 -1 G N 0.625 109.415 108.800 -0.017 0.000 2.554 -1 G HA2 0.201 4.162 3.960 0.003 0.000 0.238 -1 G HA3 0.201 4.162 3.960 0.003 0.000 0.238 -1 G C -0.231 174.770 174.900 0.169 0.000 1.259 -1 G CA 0.029 45.110 45.100 -0.031 0.000 0.843 -1 G HN 0.519 nan 8.290 nan 0.000 0.582 0 H N -0.118 119.133 119.070 0.302 0.000 2.948 0 H HA 0.078 4.636 4.556 0.004 0.000 0.351 0 H C 0.678 176.143 175.328 0.228 0.000 1.079 0 H CA 0.063 56.278 56.048 0.279 0.000 1.407 0 H CB 0.551 30.519 29.762 0.344 0.000 1.373 0 H HN 0.275 nan 8.280 nan 0.000 0.605 1 M N 3.195 122.891 119.600 0.160 0.000 2.277 1 M HA 0.258 4.740 4.480 0.003 0.000 0.350 1 M C -0.709 175.450 176.300 -0.236 0.000 1.180 1 M CA -0.372 54.826 55.300 -0.170 0.000 1.103 1 M CB 0.861 33.201 32.600 -0.434 0.000 1.577 1 M HN 0.465 nan 8.290 nan 0.000 0.459 2 F N -0.048 119.642 119.950 -0.433 0.000 2.598 2 F HA 0.878 5.405 4.527 0.001 0.000 0.327 2 F C -1.661 173.750 175.800 -0.647 0.000 1.057 2 F CA -1.378 56.361 58.000 -0.436 0.000 0.957 2 F CB 0.963 39.873 39.000 -0.149 0.000 1.278 2 F HN 0.287 nan 8.300 nan 0.000 0.484 3 F N 0.154 120.202 119.950 0.163 0.000 2.495 3 F HA 0.683 5.213 4.527 0.005 0.000 0.327 3 F C 0.160 176.112 175.800 0.253 0.000 1.103 3 F CA -0.826 57.211 58.000 0.061 0.000 0.949 3 F CB 2.173 41.202 39.000 0.049 0.000 1.142 3 F HN 0.743 nan 8.300 nan 0.000 0.457 4 T N 1.482 116.262 114.554 0.377 0.000 3.041 4 T HA 0.250 4.602 4.350 0.003 0.000 0.321 4 T C -1.291 173.669 174.700 0.433 0.000 1.184 4 T CA -0.666 61.725 62.100 0.485 0.000 1.050 4 T CB 1.241 70.541 68.868 0.720 0.000 1.159 4 T HN 0.670 nan 8.240 nan 0.000 0.469 5 D N 1.781 122.433 120.400 0.420 0.000 2.361 5 D HA 0.152 4.794 4.640 0.003 0.000 0.239 5 D C 0.658 177.317 176.300 0.599 0.000 1.200 5 D CA -0.165 54.078 54.000 0.404 0.000 0.915 5 D CB 0.579 41.557 40.800 0.297 0.000 1.170 5 D HN 0.613 nan 8.370 nan 0.000 0.444 6 W N 1.122 122.604 121.300 0.303 0.000 2.726 6 W HA 0.088 4.748 4.660 0.001 0.000 0.285 6 W C 0.010 176.719 176.519 0.316 0.000 1.110 6 W CA -0.175 57.379 57.345 0.348 0.000 1.579 6 W CB 0.289 29.898 29.460 0.250 0.000 1.118 6 W HN 0.369 nan 8.180 nan 0.000 0.556 7 E N 0.580 120.965 120.200 0.309 0.000 2.129 7 E HA 0.328 4.679 4.350 0.003 0.000 0.283 7 E C 0.459 177.126 176.600 0.112 0.000 1.080 7 E CA 0.577 57.052 56.400 0.124 0.000 0.867 7 E CB 0.807 30.628 29.700 0.203 0.000 1.056 7 E HN 0.447 nan 8.360 nan 0.000 0.404 8 G N 4.869 113.700 108.800 0.052 0.000 2.981 8 G HA2 -0.210 3.752 3.960 0.003 0.000 0.198 8 G HA3 -0.210 3.752 3.960 0.003 0.000 0.198 8 G C -1.589 173.384 174.900 0.122 0.000 1.806 8 G CA -0.336 44.828 45.100 0.106 0.000 1.374 8 G HN 0.465 nan 8.290 nan 0.000 0.555 9 P HA 0.073 nan 4.420 nan 0.000 0.217 9 P C 0.960 177.621 177.300 -1.064 0.000 1.150 9 P CA 1.901 64.679 63.100 -0.535 0.000 0.832 9 P CB -0.063 31.405 31.700 -0.386 0.000 0.787 10 W N -2.282 118.925 121.300 -0.155 0.000 4.011 10 W HA 0.362 5.023 4.660 0.001 0.000 0.213 10 W C 0.785 177.117 176.519 -0.312 0.000 1.060 10 W CA -0.158 57.020 57.345 -0.278 0.000 1.775 10 W CB 0.219 29.413 29.460 -0.444 0.000 0.793 10 W HN -0.308 nan 8.180 nan 0.000 0.863 11 I N 1.381 121.702 120.570 -0.415 0.000 2.493 11 I HA 0.197 4.368 4.170 0.003 0.000 0.298 11 I C 0.651 176.617 176.117 -0.252 0.000 0.998 11 I CA -0.655 60.346 61.300 -0.498 0.000 1.137 11 I CB 1.821 39.280 38.000 -0.902 0.000 1.310 11 I HN -0.058 nan 8.210 nan 0.000 0.445 12 L N 4.357 125.463 121.223 -0.195 0.000 2.307 12 L HA 0.063 4.405 4.340 0.003 0.000 0.211 12 L C 0.831 177.670 176.870 -0.053 0.000 1.099 12 L CA 0.337 55.130 54.840 -0.077 0.000 0.816 12 L CB -0.450 41.581 42.059 -0.045 0.000 0.952 12 L HN 0.603 nan 8.230 nan 0.000 0.455 13 T N 0.906 115.414 114.554 -0.076 0.000 2.905 13 T HA -0.090 4.261 4.350 0.003 0.000 0.299 13 T C 0.118 174.854 174.700 0.059 0.000 1.024 13 T CA 0.213 62.320 62.100 0.011 0.000 1.151 13 T CB 0.426 69.341 68.868 0.078 0.000 0.987 13 T HN 0.043 nan 8.240 nan 0.000 0.535 14 D N 2.184 122.600 120.400 0.027 0.000 2.443 14 D HA 0.125 4.766 4.640 0.003 0.000 0.221 14 D C 0.416 176.692 176.300 -0.040 0.000 1.097 14 D CA -0.823 53.184 54.000 0.013 0.000 0.865 14 D CB 0.181 40.963 40.800 -0.030 0.000 1.034 14 D HN 0.378 nan 8.370 nan 0.000 0.511 15 F N 3.928 123.740 119.950 -0.231 0.000 2.186 15 F HA -0.020 4.508 4.527 0.002 0.000 0.299 15 F C 2.052 177.653 175.800 -0.331 0.000 1.090 15 F CA 1.323 59.073 58.000 -0.416 0.000 1.307 15 F CB -0.194 38.171 39.000 -1.058 0.000 1.019 15 F HN 0.470 nan 8.300 nan 0.000 0.489 16 A N 0.373 123.018 122.820 -0.291 0.000 1.883 16 A HA -0.213 4.109 4.320 0.003 0.000 0.217 16 A C 2.164 179.415 177.584 -0.556 0.000 1.186 16 A CA 1.891 53.765 52.037 -0.273 0.000 0.624 16 A CB -1.361 17.698 19.000 0.099 0.000 0.822 16 A HN 0.477 nan 8.150 nan 0.000 0.444 17 L N -0.195 120.483 121.223 -0.909 0.000 2.012 17 L HA -0.173 4.169 4.340 0.003 0.000 0.210 17 L C 2.231 178.736 176.870 -0.608 0.000 1.073 17 L CA 2.492 56.584 54.840 -1.247 0.000 0.748 17 L CB -0.610 40.891 42.059 -0.931 0.000 0.891 17 L HN 0.384 nan 8.230 nan 0.000 0.431 18 E N -0.159 119.777 120.200 -0.440 0.000 2.077 18 E HA -0.206 4.146 4.350 0.003 0.000 0.193 18 E C 2.341 178.727 176.600 -0.356 0.000 0.989 18 E CA 1.566 57.783 56.400 -0.306 0.000 0.800 18 E CB -0.448 29.153 29.700 -0.165 0.000 0.746 18 E HN 0.552 nan 8.360 nan 0.000 0.452 19 L N 0.262 121.148 121.223 -0.563 0.000 2.012 19 L HA -0.220 4.121 4.340 0.003 0.000 0.210 19 L C 2.881 179.614 176.870 -0.227 0.000 1.073 19 L CA 1.203 55.773 54.840 -0.451 0.000 0.748 19 L CB -0.544 41.203 42.059 -0.519 0.000 0.891 19 L HN 0.250 nan 8.230 nan 0.000 0.431 20 C N -0.066 119.151 119.300 -0.139 0.000 2.413 20 C HA -0.199 4.263 4.460 0.003 0.000 0.276 20 C C 2.965 177.997 174.990 0.070 0.000 1.248 20 C CA 0.822 59.913 59.018 0.122 0.000 1.742 20 C CB -0.455 27.400 27.740 0.192 0.000 2.017 20 C HN 0.444 nan 8.230 nan 0.000 0.481 21 M N 0.946 120.508 119.600 -0.064 0.000 2.132 21 M HA -0.006 4.475 4.480 0.003 0.000 0.263 21 M C 2.501 178.764 176.300 -0.060 0.000 1.065 21 M CA 1.935 57.214 55.300 -0.036 0.000 1.122 21 M CB -1.867 30.691 32.600 -0.070 0.000 1.365 21 M HN 0.517 nan 8.290 nan 0.000 0.411 22 A N -0.253 122.498 122.820 -0.115 0.000 1.933 22 A HA -0.048 4.273 4.320 0.003 0.000 0.218 22 A C 2.442 179.922 177.584 -0.172 0.000 1.175 22 A CA 1.752 53.717 52.037 -0.121 0.000 0.628 22 A CB -0.735 18.191 19.000 -0.125 0.000 0.814 22 A HN 0.307 nan 8.150 nan 0.000 0.444 23 V N -2.281 117.459 119.914 -0.290 0.000 2.500 23 V HA -0.012 4.109 4.120 0.003 0.000 0.243 23 V C 1.784 177.535 176.094 -0.572 0.000 1.039 23 V CA 1.478 63.452 62.300 -0.542 0.000 1.053 23 V CB -0.631 30.677 31.823 -0.859 0.000 0.695 23 V HN 0.535 nan 8.190 nan 0.000 0.463 24 F N -0.876 119.075 119.950 0.002 0.000 2.724 24 F HA 0.376 4.905 4.527 0.002 0.000 0.306 24 F C 1.115 176.910 175.800 -0.009 0.000 1.100 24 F CA -0.413 57.580 58.000 -0.012 0.000 1.255 24 F CB -0.614 38.376 39.000 -0.017 0.000 1.072 24 F HN 0.179 nan 8.300 nan 0.000 0.589 25 N N 2.233 121.010 118.700 0.128 0.000 2.699 25 N HA -0.278 4.463 4.740 0.003 0.000 0.256 25 N C -0.795 174.782 175.510 0.111 0.000 0.993 25 N CA 0.386 53.486 53.050 0.084 0.000 0.759 25 N CB -1.223 37.290 38.487 0.044 0.000 0.906 25 N HN 0.263 nan 8.380 nan 0.000 0.541 26 N N -0.528 118.274 118.700 0.170 0.000 2.640 26 N HA 0.470 5.211 4.740 0.003 0.000 0.262 26 N C 0.557 176.198 175.510 0.218 0.000 1.174 26 N CA 0.287 53.440 53.050 0.171 0.000 0.791 26 N CB 0.812 39.389 38.487 0.148 0.000 1.279 26 N HN 0.277 nan 8.380 nan 0.000 0.535 27 A N 2.496 125.406 122.820 0.151 0.000 1.930 27 A HA -0.117 4.204 4.320 0.003 0.000 0.217 27 A C 2.077 179.768 177.584 0.179 0.000 1.175 27 A CA 1.080 53.212 52.037 0.158 0.000 0.627 27 A CB -0.108 18.951 19.000 0.097 0.000 0.815 27 A HN 0.503 nan 8.150 nan 0.000 0.443 28 R N -0.553 120.031 120.500 0.139 0.000 2.096 28 R HA -0.082 4.260 4.340 0.003 0.000 0.235 28 R C 1.739 178.117 176.300 0.130 0.000 1.127 28 R CA 1.673 57.838 56.100 0.109 0.000 0.968 28 R CB -1.308 29.036 30.300 0.074 0.000 0.861 28 R HN 0.573 nan 8.270 nan 0.000 0.440 29 F N -0.391 119.558 119.950 -0.001 0.000 2.095 29 F HA -0.252 4.277 4.527 0.003 0.000 0.298 29 F C 1.911 177.700 175.800 -0.018 0.000 1.104 29 F CA 1.740 59.704 58.000 -0.061 0.000 1.232 29 F CB -0.429 38.496 39.000 -0.125 0.000 0.987 29 F HN 0.122 nan 8.300 nan 0.000 0.475 30 F N 1.355 121.219 119.950 -0.143 0.000 2.102 30 F HA -0.205 4.323 4.527 0.002 0.000 0.298 30 F C 2.837 178.556 175.800 -0.136 0.000 1.105 30 F CA 1.786 59.658 58.000 -0.214 0.000 1.239 30 F CB -0.909 38.053 39.000 -0.062 0.000 0.991 30 F HN 0.117 nan 8.300 nan 0.000 0.474 31 S N -0.228 115.470 115.700 -0.004 0.000 2.382 31 S HA -0.257 4.214 4.470 0.003 0.000 0.228 31 S C 1.808 176.335 174.600 -0.122 0.000 1.027 31 S CA 1.608 59.783 58.200 -0.042 0.000 0.991 31 S CB -1.308 61.931 63.200 0.064 0.000 0.823 31 S HN 0.617 nan 8.310 nan 0.000 0.469 32 N N 1.479 120.111 118.700 -0.114 0.000 2.084 32 N HA 0.036 4.777 4.740 0.003 0.000 0.190 32 N C 1.816 177.268 175.510 -0.097 0.000 1.030 32 N CA 1.446 54.451 53.050 -0.075 0.000 0.849 32 N CB -0.344 38.103 38.487 -0.067 0.000 1.012 32 N HN 0.332 nan 8.380 nan 0.000 0.423 33 L N 0.828 121.864 121.223 -0.310 0.000 2.046 33 L HA -0.164 4.177 4.340 0.003 0.000 0.208 33 L C 2.677 179.439 176.870 -0.181 0.000 1.077 33 L CA 1.165 55.851 54.840 -0.257 0.000 0.747 33 L CB -0.586 41.174 42.059 -0.499 0.000 0.896 33 L HN 0.323 nan 8.230 nan 0.000 0.432 34 S N -0.945 114.505 115.700 -0.417 0.000 2.387 34 S HA -0.162 4.310 4.470 0.003 0.000 0.226 34 S C 1.695 176.239 174.600 -0.095 0.000 1.026 34 S CA 0.796 58.797 58.200 -0.331 0.000 0.972 34 S CB -0.281 62.609 63.200 -0.517 0.000 0.814 34 S HN 0.440 nan 8.310 nan 0.000 0.477 35 E N 0.173 120.366 120.200 -0.012 0.000 2.077 35 E HA -0.132 4.220 4.350 0.003 0.000 0.193 35 E C 1.842 178.534 176.600 0.154 0.000 0.989 35 E CA 1.290 57.758 56.400 0.114 0.000 0.800 35 E CB -0.339 29.472 29.700 0.186 0.000 0.746 35 E HN 0.695 nan 8.360 nan 0.000 0.452 36 Y N 2.048 122.366 120.300 0.031 0.000 2.165 36 Y HA -0.279 4.273 4.550 0.004 0.000 0.286 36 Y C 1.898 177.689 175.900 -0.183 0.000 1.155 36 Y CA 2.089 60.096 58.100 -0.155 0.000 1.164 36 Y CB -0.333 38.137 38.460 0.017 0.000 0.978 36 Y HN 0.014 nan 8.280 nan 0.000 0.513 37 D N -0.549 119.803 120.400 -0.079 0.000 2.097 37 D HA -0.198 4.444 4.640 0.003 0.000 0.195 37 D C 1.683 177.917 176.300 -0.110 0.000 0.989 37 D CA 1.910 55.867 54.000 -0.072 0.000 0.827 37 D CB -0.190 40.643 40.800 0.055 0.000 0.966 37 D HN 0.342 nan 8.370 nan 0.000 0.456 38 D N -0.962 119.378 120.400 -0.100 0.000 2.123 38 D HA -0.201 4.440 4.640 0.003 0.000 0.196 38 D C 1.710 177.963 176.300 -0.079 0.000 0.992 38 D CA 0.858 54.781 54.000 -0.128 0.000 0.833 38 D CB -0.600 40.140 40.800 -0.100 0.000 0.954 38 D HN 0.421 nan 8.370 nan 0.000 0.455 39 Y N 1.213 121.359 120.300 -0.256 0.000 2.089 39 Y HA -0.184 4.369 4.550 0.004 0.000 0.282 39 Y C 2.230 177.896 175.900 -0.391 0.000 1.139 39 Y CA 1.475 59.375 58.100 -0.333 0.000 1.123 39 Y CB -0.322 37.728 38.460 -0.683 0.000 0.980 39 Y HN -0.095 nan 8.280 nan 0.000 0.493 40 L N -0.181 120.625 121.223 -0.695 0.000 2.083 40 L HA -0.214 4.127 4.340 0.003 0.000 0.209 40 L C 2.743 179.329 176.870 -0.474 0.000 1.083 40 L CA 1.179 55.521 54.840 -0.831 0.000 0.752 40 L CB -0.913 40.336 42.059 -1.349 0.000 0.899 40 L HN 0.410 nan 8.230 nan 0.000 0.433 41 A N -1.454 121.230 122.820 -0.227 0.000 1.898 41 A HA -0.196 4.125 4.320 0.003 0.000 0.214 41 A C 2.019 179.593 177.584 -0.017 0.000 1.183 41 A CA 1.200 53.240 52.037 0.005 0.000 0.622 41 A CB -0.422 18.628 19.000 0.083 0.000 0.824 41 A HN 0.405 nan 8.150 nan 0.000 0.444 42 Y N -1.029 119.168 120.300 -0.172 0.000 2.559 42 Y HA 0.169 4.720 4.550 0.002 0.000 0.279 42 Y C 2.288 178.116 175.900 -0.121 0.000 1.117 42 Y CA 1.209 59.227 58.100 -0.135 0.000 1.263 42 Y CB 0.314 38.712 38.460 -0.103 0.000 1.230 42 Y HN 0.356 nan 8.280 nan 0.000 0.528 43 E N -0.110 120.063 120.200 -0.046 0.000 2.014 43 E HA -0.094 4.257 4.350 0.003 0.000 0.190 43 E C 2.007 178.440 176.600 -0.278 0.000 0.980 43 E CA 2.106 58.429 56.400 -0.128 0.000 0.807 43 E CB -0.684 28.954 29.700 -0.103 0.000 0.770 43 E HN 0.177 nan 8.360 nan 0.000 0.451 44 V N 1.149 120.777 119.914 -0.477 0.000 2.379 44 V HA -0.091 4.030 4.120 0.003 0.000 0.245 44 V C 0.650 176.581 176.094 -0.273 0.000 1.044 44 V CA 1.528 63.578 62.300 -0.416 0.000 1.036 44 V CB -0.796 30.678 31.823 -0.582 0.000 0.664 44 V HN 0.413 nan 8.190 nan 0.000 0.453 45 R N -0.031 120.314 120.500 -0.259 0.000 3.336 45 R HA -0.210 4.131 4.340 0.003 0.000 0.260 45 R C 0.530 176.749 176.300 -0.135 0.000 1.032 45 R CA 0.416 56.415 56.100 -0.169 0.000 0.693 45 R CB -1.629 28.578 30.300 -0.154 0.000 1.134 45 R HN 0.610 nan 8.270 nan 0.000 0.433 46 R N 1.972 122.372 120.500 -0.167 0.000 2.523 46 R HA -0.063 4.278 4.340 0.003 0.000 0.281 46 R C 0.341 176.623 176.300 -0.030 0.000 0.969 46 R CA 0.261 56.293 56.100 -0.113 0.000 1.093 46 R CB 0.556 30.756 30.300 -0.167 0.000 0.917 46 R HN 0.107 nan 8.270 nan 0.000 0.408 47 E N 2.870 123.057 120.200 -0.021 0.000 2.465 47 E HA -0.041 4.310 4.350 0.003 0.000 0.260 47 E C 0.757 177.376 176.600 0.032 0.000 0.980 47 E CA 1.582 57.980 56.400 -0.004 0.000 0.927 47 E CB 0.644 30.341 29.700 -0.006 0.000 0.934 47 E HN 0.902 nan 8.360 nan 0.000 0.459 48 G N 3.888 112.701 108.800 0.021 0.000 2.205 48 G HA2 -0.344 3.618 3.960 0.003 0.000 0.261 48 G HA3 -0.344 3.618 3.960 0.003 0.000 0.261 48 G C -0.014 174.928 174.900 0.071 0.000 0.980 48 G CA 0.625 45.752 45.100 0.046 0.000 0.632 48 G HN 0.587 nan 8.290 nan 0.000 0.533 49 Y N 2.071 122.322 120.300 -0.081 0.000 2.308 49 Y HA 0.605 5.156 4.550 0.002 0.000 0.329 49 Y C 0.072 175.727 175.900 -0.408 0.000 1.111 49 Y CA -0.621 57.377 58.100 -0.170 0.000 1.179 49 Y CB 0.986 39.346 38.460 -0.166 0.000 1.201 49 Y HN 0.138 nan 8.280 nan 0.000 0.483 50 E N 3.490 122.879 120.200 -1.352 0.000 2.266 50 E HA 0.477 4.828 4.350 0.003 0.000 0.268 50 E C -1.035 175.025 176.600 -0.901 0.000 0.879 50 E CA -0.995 54.795 56.400 -1.017 0.000 0.762 50 E CB 1.885 30.936 29.700 -1.082 0.000 1.199 50 E HN 0.778 nan 8.360 nan 0.000 0.422 51 A N 0.576 123.185 122.820 -0.351 0.000 2.520 51 A HA 0.441 4.763 4.320 0.003 0.000 0.245 51 A C 1.168 178.636 177.584 -0.194 0.000 1.072 51 A CA 1.077 53.007 52.037 -0.178 0.000 0.761 51 A CB -0.385 18.584 19.000 -0.051 0.000 1.004 51 A HN 0.877 nan 8.150 nan 0.000 0.499 52 G N 0.587 109.328 108.800 -0.097 0.000 2.159 52 G HA2 -0.218 3.744 3.960 0.003 0.000 0.227 52 G HA3 -0.218 3.744 3.960 0.003 0.000 0.227 52 G C 0.404 175.361 174.900 0.095 0.000 0.986 52 G CA 0.449 45.545 45.100 -0.007 0.000 0.651 52 G HN 0.709 nan 8.290 nan 0.000 0.523 53 Y N 1.999 122.190 120.300 -0.182 0.000 2.578 53 Y HA 0.076 4.628 4.550 0.004 0.000 0.297 53 Y C 2.796 178.643 175.900 -0.088 0.000 1.176 53 Y CA 1.006 58.970 58.100 -0.226 0.000 1.315 53 Y CB -0.827 37.285 38.460 -0.580 0.000 1.031 53 Y HN 0.331 nan 8.280 nan 0.000 0.524 54 T N 0.252 114.874 114.554 0.113 0.000 2.665 54 T HA -0.238 4.114 4.350 0.003 0.000 0.268 54 T C 2.079 176.828 174.700 0.081 0.000 1.035 54 T CA 1.495 63.633 62.100 0.063 0.000 1.151 54 T CB -0.526 68.329 68.868 -0.022 0.000 0.862 54 T HN 0.242 nan 8.240 nan 0.000 0.438 55 L N 1.468 122.737 121.223 0.077 0.000 2.083 55 L HA 0.042 4.384 4.340 0.003 0.000 0.209 55 L C 2.345 179.279 176.870 0.107 0.000 1.083 55 L CA 1.747 56.619 54.840 0.053 0.000 0.752 55 L CB -0.642 41.347 42.059 -0.116 0.000 0.899 55 L HN 0.111 nan 8.230 nan 0.000 0.433 56 K N -0.459 119.970 120.400 0.048 0.000 2.032 56 K HA -0.192 4.130 4.320 0.003 0.000 0.209 56 K C 2.038 178.668 176.600 0.049 0.000 1.048 56 K CA 1.921 58.207 56.287 -0.001 0.000 0.927 56 K CB -0.265 32.091 32.500 -0.239 0.000 0.712 56 K HN 0.437 nan 8.250 nan 0.000 0.441 57 L N 0.805 122.045 121.223 0.028 0.000 2.141 57 L HA -0.168 4.173 4.340 0.003 0.000 0.209 57 L C 2.484 179.618 176.870 0.440 0.000 1.094 57 L CA 0.315 55.174 54.840 0.032 0.000 0.763 57 L CB -0.362 41.626 42.059 -0.119 0.000 0.908 57 L HN 0.219 nan 8.230 nan 0.000 0.437 58 L N -0.516 120.941 121.223 0.390 0.000 2.217 58 L HA -0.092 4.249 4.340 0.003 0.000 0.211 58 L C 2.384 179.640 176.870 0.643 0.000 1.107 58 L CA 1.688 56.859 54.840 0.552 0.000 0.783 58 L CB -0.648 41.644 42.059 0.388 0.000 0.919 58 L HN 0.110 nan 8.230 nan 0.000 0.442 59 T N 1.328 116.175 114.554 0.489 0.000 2.665 59 T HA -0.117 4.234 4.350 0.003 0.000 0.268 59 T C -0.582 174.374 174.700 0.426 0.000 1.035 59 T CA 1.969 64.356 62.100 0.478 0.000 1.151 59 T CB -1.264 67.772 68.868 0.279 0.000 0.862 59 T HN 0.371 nan 8.240 nan 0.000 0.438 60 P HA -0.074 nan 4.420 nan 0.000 0.218 60 P C 1.080 178.456 177.300 0.127 0.000 1.148 60 P CA 1.206 64.383 63.100 0.130 0.000 0.822 60 P CB -0.312 31.373 31.700 -0.025 0.000 0.784 61 F N -0.288 119.870 119.950 0.348 0.000 2.146 61 F HA -0.080 4.449 4.527 0.002 0.000 0.298 61 F C 2.628 178.744 175.800 0.527 0.000 1.096 61 F CA 1.010 59.228 58.000 0.363 0.000 1.275 61 F CB -1.487 37.707 39.000 0.324 0.000 1.008 61 F HN -0.257 nan 8.300 nan 0.000 0.480 62 L N -0.257 121.393 121.223 0.713 0.000 2.046 62 L HA -0.223 4.118 4.340 0.003 0.000 0.208 62 L C 2.759 179.805 176.870 0.294 0.000 1.077 62 L CA 1.201 56.301 54.840 0.434 0.000 0.747 62 L CB -1.134 41.156 42.059 0.384 0.000 0.896 62 L HN 0.161 nan 8.230 nan 0.000 0.432 63 A N 0.140 123.224 122.820 0.440 0.000 1.902 63 A HA -0.187 4.135 4.320 0.003 0.000 0.217 63 A C 2.556 180.264 177.584 0.206 0.000 1.181 63 A CA 1.795 54.044 52.037 0.353 0.000 0.623 63 A CB -0.783 18.415 19.000 0.329 0.000 0.818 63 A HN 0.402 nan 8.150 nan 0.000 0.443 64 A N -0.235 122.705 122.820 0.201 0.000 1.940 64 A HA 0.140 4.462 4.320 0.003 0.000 0.219 64 A C 2.336 180.015 177.584 0.157 0.000 1.176 64 A CA 1.998 54.126 52.037 0.151 0.000 0.631 64 A CB -0.851 18.227 19.000 0.131 0.000 0.814 64 A HN 1.154 nan 8.150 nan 0.000 0.446 65 A N -1.954 120.991 122.820 0.208 0.000 2.235 65 A HA 0.392 4.714 4.320 0.003 0.000 0.208 65 A C 1.786 179.384 177.584 0.024 0.000 1.172 65 A CA 1.266 53.379 52.037 0.128 0.000 0.786 65 A CB -0.929 18.113 19.000 0.071 0.000 0.804 65 A HN 1.943 nan 8.150 nan 0.000 0.479 66 G N -1.526 107.293 108.800 0.031 0.000 2.132 66 G HA2 -0.185 3.777 3.960 0.003 0.000 0.234 66 G HA3 -0.185 3.777 3.960 0.003 0.000 0.234 66 G C 0.157 175.016 174.900 -0.068 0.000 0.989 66 G CA 0.002 45.101 45.100 -0.001 0.000 0.676 66 G HN 0.752 nan 8.290 nan 0.000 0.522 67 V N 1.620 121.440 119.914 -0.158 0.000 2.599 67 V HA 0.326 4.447 4.120 0.003 0.000 0.300 67 V C 0.662 176.538 176.094 -0.362 0.000 1.034 67 V CA 0.322 62.407 62.300 -0.358 0.000 1.115 67 V CB 1.093 32.526 31.823 -0.650 0.000 0.934 67 V HN 0.310 nan 8.190 nan 0.000 0.485 68 K N 3.576 123.833 120.400 -0.238 0.000 2.306 68 K HA 0.452 4.773 4.320 0.003 0.000 0.236 68 K C 0.863 177.435 176.600 -0.047 0.000 1.013 68 K CA -1.007 55.236 56.287 -0.075 0.000 0.857 68 K CB 0.853 33.346 32.500 -0.012 0.000 1.214 68 K HN 0.391 nan 8.250 nan 0.000 0.449 69 N N 1.135 119.888 118.700 0.088 0.000 2.104 69 N HA -0.189 4.552 4.740 0.003 0.000 0.190 69 N C 1.582 177.139 175.510 0.079 0.000 1.024 69 N CA 1.230 54.352 53.050 0.121 0.000 0.853 69 N CB -0.130 38.428 38.487 0.117 0.000 1.008 69 N HN 0.399 nan 8.380 nan 0.000 0.424 70 R N 1.667 122.196 120.500 0.048 0.000 2.127 70 R HA -0.076 4.265 4.340 0.003 0.000 0.238 70 R C 1.123 177.448 176.300 0.042 0.000 1.134 70 R CA 1.407 57.533 56.100 0.043 0.000 0.975 70 R CB -0.392 29.925 30.300 0.028 0.000 0.865 70 R HN 0.237 nan 8.270 nan 0.000 0.447 71 D N -0.644 119.761 120.400 0.009 0.000 2.123 71 D HA -0.103 4.539 4.640 0.003 0.000 0.200 71 D C 1.879 178.219 176.300 0.067 0.000 0.976 71 D CA 1.417 55.416 54.000 -0.003 0.000 0.831 71 D CB -0.109 40.639 40.800 -0.087 0.000 0.974 71 D HN 0.121 nan 8.370 nan 0.000 0.469 72 V N 1.409 121.383 119.914 0.100 0.000 2.287 72 V HA -0.257 3.865 4.120 0.003 0.000 0.248 72 V C 2.528 178.826 176.094 0.340 0.000 1.053 72 V CA 1.937 64.421 62.300 0.306 0.000 1.027 72 V CB -0.520 31.518 31.823 0.360 0.000 0.646 72 V HN 0.198 nan 8.190 nan 0.000 0.447 73 E N 0.161 120.483 120.200 0.203 0.000 2.077 73 E HA -0.274 4.077 4.350 0.003 0.000 0.193 73 E C 2.455 179.145 176.600 0.149 0.000 0.989 73 E CA 1.553 58.045 56.400 0.154 0.000 0.800 73 E CB -0.149 29.610 29.700 0.099 0.000 0.746 73 E HN 0.469 nan 8.360 nan 0.000 0.452 74 R N 0.221 120.799 120.500 0.129 0.000 2.066 74 R HA -0.105 4.237 4.340 0.003 0.000 0.232 74 R C 2.368 178.757 176.300 0.147 0.000 1.131 74 R CA 1.589 57.754 56.100 0.109 0.000 0.955 74 R CB -0.227 30.115 30.300 0.070 0.000 0.851 74 R HN 0.263 nan 8.270 nan 0.000 0.432 75 I N 0.703 121.392 120.570 0.199 0.000 2.394 75 I HA -0.200 3.971 4.170 0.003 0.000 0.251 75 I C 2.541 178.909 176.117 0.418 0.000 1.136 75 I CA 1.037 62.489 61.300 0.254 0.000 1.425 75 I CB -0.349 37.764 38.000 0.190 0.000 1.079 75 I HN 0.274 nan 8.210 nan 0.000 0.425 76 A N 0.762 123.849 122.820 0.446 0.000 1.908 76 A HA -0.252 4.069 4.320 0.003 0.000 0.218 76 A C 2.215 179.917 177.584 0.195 0.000 1.181 76 A CA 1.909 54.109 52.037 0.272 0.000 0.627 76 A CB -0.583 18.488 19.000 0.117 0.000 0.818 76 A HN 0.449 nan 8.150 nan 0.000 0.445 77 E N -0.258 120.037 120.200 0.158 0.000 2.031 77 E HA -0.147 4.205 4.350 0.003 0.000 0.193 77 E C 1.997 178.670 176.600 0.121 0.000 0.994 77 E CA 1.311 57.785 56.400 0.123 0.000 0.800 77 E CB -0.325 29.435 29.700 0.099 0.000 0.752 77 E HN 0.612 nan 8.360 nan 0.000 0.447 78 L N 0.870 122.166 121.223 0.121 0.000 2.083 78 L HA -0.165 4.176 4.340 0.003 0.000 0.209 78 L C 2.514 179.440 176.870 0.095 0.000 1.083 78 L CA 1.421 56.319 54.840 0.096 0.000 0.752 78 L CB -0.344 41.765 42.059 0.083 0.000 0.899 78 L HN 0.184 nan 8.230 nan 0.000 0.433 79 S N -0.881 114.897 115.700 0.131 0.000 2.556 79 S HA 0.277 4.749 4.470 0.003 0.000 0.216 79 S C 0.978 175.624 174.600 0.076 0.000 0.970 79 S CA -0.085 58.184 58.200 0.114 0.000 0.912 79 S CB -0.078 63.222 63.200 0.167 0.000 0.790 79 S HN 0.182 nan 8.310 nan 0.000 0.504 80 A N 2.026 124.881 122.820 0.060 0.000 2.484 80 A HA 0.476 4.798 4.320 0.003 0.000 0.268 80 A C 0.171 177.666 177.584 -0.149 0.000 1.114 80 A CA -0.062 51.920 52.037 -0.091 0.000 0.780 80 A CB 0.003 18.982 19.000 -0.035 0.000 1.061 80 A HN 0.486 nan 8.150 nan 0.000 0.505 81 K N 3.323 123.542 120.400 -0.303 0.000 2.541 81 K HA 0.538 4.859 4.320 0.003 0.000 0.250 81 K C -1.757 174.646 176.600 -0.328 0.000 0.950 81 K CA -0.445 55.738 56.287 -0.174 0.000 0.805 81 K CB 0.927 33.392 32.500 -0.057 0.000 1.166 81 K HN 0.513 nan 8.250 nan 0.000 0.430 82 F N 2.065 122.020 119.950 0.009 0.000 2.399 82 F HA 0.299 4.828 4.527 0.002 0.000 0.328 82 F C 0.561 176.361 175.800 -0.001 0.000 1.084 82 F CA -0.761 57.230 58.000 -0.016 0.000 1.053 82 F CB 1.348 40.349 39.000 0.002 0.000 1.209 82 F HN 0.093 nan 8.300 nan 0.000 0.502 83 V N 3.469 123.488 119.914 0.176 0.000 2.788 83 V HA -0.009 4.113 4.120 0.003 0.000 0.307 83 V C -1.970 174.206 176.094 0.136 0.000 1.069 83 V CA -1.166 61.205 62.300 0.118 0.000 1.173 83 V CB -0.065 31.786 31.823 0.048 0.000 0.925 83 V HN 0.514 nan 8.190 nan 0.000 0.492 84 P HA 0.071 nan 4.420 nan 0.000 0.262 84 P C 0.107 177.458 177.300 0.086 0.000 1.182 84 P CA 0.488 63.644 63.100 0.093 0.000 0.761 84 P CB 0.147 31.893 31.700 0.076 0.000 0.795 85 D N 0.826 121.275 120.400 0.081 0.000 3.077 85 D HA -0.236 4.406 4.640 0.003 0.000 0.212 85 D C 1.223 177.593 176.300 0.116 0.000 1.125 85 D CA 1.334 55.380 54.000 0.077 0.000 0.970 85 D CB -1.502 39.337 40.800 0.065 0.000 1.110 85 D HN 0.446 nan 8.370 nan 0.000 0.419 86 A N 0.646 123.554 122.820 0.147 0.000 1.873 86 A HA -0.267 4.054 4.320 0.003 0.000 0.218 86 A C 2.144 179.844 177.584 0.193 0.000 1.193 86 A CA 2.357 54.563 52.037 0.281 0.000 0.629 86 A CB -0.407 18.774 19.000 0.302 0.000 0.826 86 A HN 0.437 nan 8.150 nan 0.000 0.447 87 E N -0.450 119.757 120.200 0.012 0.000 2.072 87 E HA -0.219 4.133 4.350 0.003 0.000 0.191 87 E C 2.120 178.723 176.600 0.004 0.000 0.985 87 E CA 1.367 57.736 56.400 -0.050 0.000 0.801 87 E CB -0.141 29.486 29.700 -0.121 0.000 0.750 87 E HN 0.618 nan 8.360 nan 0.000 0.452 88 K N 0.223 120.642 120.400 0.031 0.000 2.009 88 K HA -0.193 4.129 4.320 0.003 0.000 0.210 88 K C 2.067 178.709 176.600 0.068 0.000 1.049 88 K CA 1.416 57.725 56.287 0.037 0.000 0.929 88 K CB -0.246 32.278 32.500 0.040 0.000 0.714 88 K HN 0.155 nan 8.250 nan 0.000 0.440 89 A N 0.956 123.856 122.820 0.132 0.000 1.902 89 A HA -0.193 4.129 4.320 0.003 0.000 0.217 89 A C 2.078 179.767 177.584 0.175 0.000 1.181 89 A CA 1.796 53.951 52.037 0.196 0.000 0.623 89 A CB -0.513 18.676 19.000 0.314 0.000 0.818 89 A HN 0.479 nan 8.150 nan 0.000 0.443 90 M N 0.094 119.753 119.600 0.099 0.000 2.175 90 M HA 0.032 4.513 4.480 0.003 0.000 0.264 90 M C 2.131 178.419 176.300 -0.020 0.000 1.063 90 M CA 1.513 56.766 55.300 -0.078 0.000 1.119 90 M CB -0.632 31.832 32.600 -0.226 0.000 1.377 90 M HN 0.379 nan 8.290 nan 0.000 0.415 91 A N -1.179 121.634 122.820 -0.011 0.000 1.902 91 A HA -0.153 4.168 4.320 0.003 0.000 0.217 91 A C 2.181 179.763 177.584 -0.003 0.000 1.181 91 A CA 2.301 54.328 52.037 -0.017 0.000 0.623 91 A CB -1.392 17.595 19.000 -0.020 0.000 0.818 91 A HN 0.546 nan 8.150 nan 0.000 0.443 92 T N 0.645 115.213 114.554 0.022 0.000 2.652 92 T HA -0.133 4.219 4.350 0.003 0.000 0.267 92 T C 1.829 176.555 174.700 0.044 0.000 1.039 92 T CA 1.604 63.720 62.100 0.027 0.000 1.153 92 T CB -0.453 68.445 68.868 0.051 0.000 0.863 92 T HN 0.365 nan 8.240 nan 0.000 0.428 93 L N 0.706 121.993 121.223 0.106 0.000 2.046 93 L HA -0.129 4.212 4.340 0.003 0.000 0.208 93 L C 2.750 179.712 176.870 0.154 0.000 1.077 93 L CA 1.378 56.350 54.840 0.220 0.000 0.747 93 L CB -0.553 41.656 42.059 0.250 0.000 0.896 93 L HN 0.313 nan 8.230 nan 0.000 0.432 94 Q N -0.371 119.470 119.800 0.068 0.000 2.472 94 Q HA -0.141 4.201 4.340 0.003 0.000 0.208 94 Q C 1.748 177.696 176.000 -0.087 0.000 0.958 94 Q CA 0.398 56.206 55.803 0.007 0.000 0.932 94 Q CB 0.079 28.806 28.738 -0.019 0.000 1.007 94 Q HN 0.538 nan 8.270 nan 0.000 0.508 95 E N 0.452 120.579 120.200 -0.122 0.000 2.204 95 E HA -0.167 4.184 4.350 0.003 0.000 0.195 95 E C 1.449 177.858 176.600 -0.318 0.000 0.990 95 E CA 0.895 57.186 56.400 -0.182 0.000 0.821 95 E CB 0.212 29.815 29.700 -0.161 0.000 0.750 95 E HN 0.251 nan 8.360 nan 0.000 0.477 96 R N -2.042 118.147 120.500 -0.517 0.000 2.573 96 R HA 0.137 4.479 4.340 0.003 0.000 0.224 96 R C -0.329 175.471 176.300 -0.833 0.000 0.904 96 R CA -0.055 55.474 56.100 -0.952 0.000 0.995 96 R CB 0.705 29.995 30.300 -1.684 0.000 1.430 96 R HN -0.009 nan 8.270 nan 0.000 0.631 97 W N 0.107 121.426 121.300 0.033 0.000 2.882 97 W HA 0.499 5.162 4.660 0.006 0.000 0.345 97 W C -0.636 175.932 176.519 0.082 0.000 1.125 97 W CA -1.004 56.407 57.345 0.110 0.000 1.167 97 W CB 1.277 30.897 29.460 0.267 0.000 1.431 97 W HN -0.373 nan 8.180 nan 0.000 0.543 98 T N 3.558 118.245 114.554 0.222 0.000 2.770 98 T HA 0.333 4.685 4.350 0.003 0.000 0.283 98 T C -2.521 171.895 174.700 -0.474 0.000 0.988 98 T CA -1.481 60.572 62.100 -0.079 0.000 0.957 98 T CB 1.126 69.933 68.868 -0.101 0.000 0.930 98 T HN -0.015 nan 8.240 nan 0.000 0.443 99 P HA 0.299 nan 4.420 nan 0.000 0.280 99 P C -0.877 175.984 177.300 -0.731 0.000 1.244 99 P CA -0.418 61.988 63.100 -1.157 0.000 0.784 99 P CB 0.893 32.148 31.700 -0.743 0.000 0.913 100 V N 4.684 124.137 119.914 -0.769 0.000 2.313 100 V HA 0.149 4.271 4.120 0.003 0.000 0.278 100 V C 0.372 176.353 176.094 -0.189 0.000 1.017 100 V CA -0.685 61.335 62.300 -0.467 0.000 0.823 100 V CB 1.633 33.064 31.823 -0.653 0.000 1.010 100 V HN 0.268 nan 8.190 nan 0.000 0.443 101 V N 7.072 126.924 119.914 -0.104 0.000 2.406 101 V HA 0.478 4.600 4.120 0.003 0.000 0.272 101 V C -0.041 176.123 176.094 0.117 0.000 1.043 101 V CA -0.219 62.084 62.300 0.005 0.000 0.915 101 V CB 1.347 33.070 31.823 -0.166 0.000 0.988 101 V HN 0.680 nan 8.190 nan 0.000 0.466 102 I N 4.262 124.945 120.570 0.190 0.000 2.448 102 I HA 0.474 4.645 4.170 0.003 0.000 0.281 102 I C -0.122 176.116 176.117 0.202 0.000 1.027 102 I CA 0.040 61.457 61.300 0.194 0.000 1.111 102 I CB 1.717 39.809 38.000 0.154 0.000 1.236 102 I HN 0.596 nan 8.210 nan 0.000 0.452 103 S N 2.411 118.229 115.700 0.197 0.000 2.568 103 S HA 0.408 4.879 4.470 0.003 0.000 0.293 103 S C 0.985 175.698 174.600 0.189 0.000 1.089 103 S CA -0.294 58.045 58.200 0.230 0.000 0.945 103 S CB 1.663 65.032 63.200 0.282 0.000 1.077 103 S HN 0.753 nan 8.310 nan 0.000 0.485 104 T N 0.390 115.050 114.554 0.177 0.000 3.055 104 T HA 0.084 4.435 4.350 0.003 0.000 0.265 104 T C 1.058 175.835 174.700 0.128 0.000 1.111 104 T CA 0.696 62.879 62.100 0.138 0.000 1.118 104 T CB -0.577 68.356 68.868 0.110 0.000 0.909 104 T HN 0.688 nan 8.240 nan 0.000 0.501 105 S N 0.772 116.582 115.700 0.184 0.000 2.600 105 S HA 0.328 4.799 4.470 0.003 0.000 0.265 105 S C -0.409 174.332 174.600 0.236 0.000 1.325 105 S CA -0.972 57.325 58.200 0.162 0.000 1.002 105 S CB -0.202 63.188 63.200 0.316 0.000 0.921 105 S HN 0.274 nan 8.310 nan 0.000 0.554 106 Y N 1.410 121.902 120.300 0.320 0.000 2.620 106 Y HA 0.104 4.655 4.550 0.003 0.000 0.330 106 Y C 2.223 178.257 175.900 0.223 0.000 1.186 106 Y CA -0.263 57.996 58.100 0.265 0.000 1.467 106 Y CB -0.673 37.985 38.460 0.329 0.000 1.262 106 Y HN 0.808 nan 8.280 nan 0.000 0.550 107 T N 1.312 116.046 114.554 0.301 0.000 2.737 107 T HA -0.279 4.072 4.350 0.003 0.000 0.269 107 T C 1.766 176.519 174.700 0.089 0.000 1.040 107 T CA 1.899 64.077 62.100 0.130 0.000 1.142 107 T CB -0.135 68.768 68.868 0.058 0.000 0.861 107 T HN 0.803 nan 8.240 nan 0.000 0.456 108 Q N 0.247 120.132 119.800 0.142 0.000 2.170 108 Q HA -0.187 4.154 4.340 0.003 0.000 0.203 108 Q C 2.200 178.260 176.000 0.100 0.000 0.976 108 Q CA 1.470 57.333 55.803 0.101 0.000 0.858 108 Q CB -0.798 28.009 28.738 0.116 0.000 0.907 108 Q HN 0.718 nan 8.270 nan 0.000 0.433 109 Y N 1.318 121.626 120.300 0.013 0.000 2.220 109 Y HA -0.135 4.416 4.550 0.002 0.000 0.291 109 Y C 2.001 177.811 175.900 -0.150 0.000 1.129 109 Y CA 0.891 58.878 58.100 -0.188 0.000 1.161 109 Y CB -0.195 37.944 38.460 -0.534 0.000 0.997 109 Y HN 0.152 nan 8.280 nan 0.000 0.522 110 L N 1.334 122.389 121.223 -0.279 0.000 2.046 110 L HA -0.160 4.182 4.340 0.003 0.000 0.208 110 L C 2.375 178.975 176.870 -0.450 0.000 1.077 110 L CA 1.744 56.269 54.840 -0.525 0.000 0.747 110 L CB -0.837 41.012 42.059 -0.349 0.000 0.896 110 L HN 0.199 nan 8.230 nan 0.000 0.432 111 R N -1.059 119.289 120.500 -0.253 0.000 2.083 111 R HA -0.200 4.142 4.340 0.003 0.000 0.237 111 R C 2.401 178.606 176.300 -0.157 0.000 1.137 111 R CA 1.585 57.569 56.100 -0.193 0.000 0.951 111 R CB -0.397 29.835 30.300 -0.113 0.000 0.851 111 R HN 0.225 nan 8.270 nan 0.000 0.434 112 R N 0.698 121.119 120.500 -0.132 0.000 2.075 112 R HA -0.088 4.253 4.340 0.003 0.000 0.232 112 R C 2.214 178.488 176.300 -0.044 0.000 1.126 112 R CA 2.315 58.373 56.100 -0.070 0.000 0.963 112 R CB -0.632 29.648 30.300 -0.033 0.000 0.858 112 R HN 0.388 nan 8.270 nan 0.000 0.435 113 T N -2.627 111.862 114.554 -0.108 0.000 2.978 113 T HA 0.151 4.503 4.350 0.003 0.000 0.262 113 T C 1.993 176.905 174.700 0.353 0.000 1.063 113 T CA 0.676 62.862 62.100 0.142 0.000 1.140 113 T CB -0.389 68.508 68.868 0.048 0.000 0.886 113 T HN 0.205 nan 8.240 nan 0.000 0.470 114 A N 2.557 125.388 122.820 0.017 0.000 1.940 114 A HA -0.073 4.248 4.320 0.003 0.000 0.219 114 A C 2.744 180.319 177.584 -0.014 0.000 1.176 114 A CA 2.384 54.368 52.037 -0.089 0.000 0.631 114 A CB -1.246 17.456 19.000 -0.495 0.000 0.814 114 A HN 0.772 nan 8.150 nan 0.000 0.446 115 S N -0.400 115.275 115.700 -0.041 0.000 2.419 115 S HA -0.166 4.305 4.470 0.003 0.000 0.233 115 S C 1.908 176.498 174.600 -0.017 0.000 1.016 115 S CA 1.656 59.833 58.200 -0.039 0.000 0.974 115 S CB -0.659 62.518 63.200 -0.039 0.000 0.786 115 S HN 0.522 nan 8.310 nan 0.000 0.492 116 M N 1.242 120.863 119.600 0.035 0.000 2.358 116 M HA 0.137 4.619 4.480 0.003 0.000 0.264 116 M C 1.594 177.789 176.300 -0.175 0.000 1.064 116 M CA 1.283 56.584 55.300 0.001 0.000 1.093 116 M CB -0.512 32.188 32.600 0.166 0.000 1.401 116 M HN 0.593 nan 8.290 nan 0.000 0.440 117 I N -4.184 116.255 120.570 -0.218 0.000 3.856 117 I HA 0.509 4.681 4.170 0.003 0.000 0.330 117 I C 0.710 176.744 176.117 -0.139 0.000 1.546 117 I CA -0.253 60.879 61.300 -0.280 0.000 1.132 117 I CB -0.081 37.627 38.000 -0.488 0.000 1.157 117 I HN 0.269 nan 8.210 nan 0.000 0.440 118 G N 1.843 110.585 108.800 -0.097 0.000 2.221 118 G HA2 -0.214 3.747 3.960 0.003 0.000 0.265 118 G HA3 -0.214 3.747 3.960 0.003 0.000 0.265 118 G C 0.111 174.954 174.900 -0.095 0.000 1.041 118 G CA 0.233 45.282 45.100 -0.085 0.000 0.807 118 G HN 0.348 nan 8.290 nan 0.000 0.502 119 V N 0.191 120.045 119.914 -0.101 0.000 2.585 119 V HA 0.316 4.437 4.120 0.003 0.000 0.296 119 V C 1.132 177.138 176.094 -0.147 0.000 1.035 119 V CA 0.493 62.707 62.300 -0.144 0.000 1.084 119 V CB 0.945 32.653 31.823 -0.193 0.000 0.953 119 V HN 0.443 nan 8.190 nan 0.000 0.483 120 R N 3.784 124.197 120.500 -0.145 0.000 2.547 120 R HA 0.569 4.911 4.340 0.003 0.000 0.280 120 R C 0.257 176.468 176.300 -0.147 0.000 1.630 120 R CA -0.103 55.921 56.100 -0.128 0.000 1.470 120 R CB 1.573 31.816 30.300 -0.096 0.000 1.178 120 R HN 0.917 nan 8.270 nan 0.000 0.591 121 G N 0.617 109.310 108.800 -0.179 0.000 2.933 121 G HA2 0.262 4.224 3.960 0.003 0.000 0.203 121 G HA3 0.262 4.224 3.960 0.003 0.000 0.203 121 G C -1.191 173.600 174.900 -0.182 0.000 1.170 121 G CA -0.377 44.602 45.100 -0.201 0.000 0.880 121 G HN 0.126 nan 8.290 nan 0.000 0.573 122 E N 0.368 120.449 120.200 -0.199 0.000 2.183 122 E HA 0.578 4.929 4.350 0.003 0.000 0.271 122 E C -0.949 175.557 176.600 -0.156 0.000 0.919 122 E CA -0.366 55.955 56.400 -0.133 0.000 0.781 122 E CB 2.313 32.007 29.700 -0.011 0.000 1.140 122 E HN 0.304 nan 8.360 nan 0.000 0.402 123 L N 2.911 123.988 121.223 -0.245 0.000 2.362 123 L HA 0.460 4.802 4.340 0.003 0.000 0.275 123 L C -0.687 175.964 176.870 -0.366 0.000 0.998 123 L CA -0.682 54.007 54.840 -0.250 0.000 0.820 123 L CB 1.223 43.114 42.059 -0.281 0.000 1.270 123 L HN 0.454 nan 8.230 nan 0.000 0.415 124 H N 1.308 120.364 119.070 -0.023 0.000 2.689 124 H HA 0.773 5.331 4.556 0.004 0.000 0.346 124 H C -0.042 175.313 175.328 0.046 0.000 1.037 124 H CA -0.381 55.689 56.048 0.036 0.000 1.234 124 H CB 2.246 32.060 29.762 0.087 0.000 1.572 124 H HN 0.758 nan 8.280 nan 0.000 0.524 125 G N 0.502 109.395 108.800 0.156 0.000 2.749 125 G HA2 0.338 4.300 3.960 0.003 0.000 0.300 125 G HA3 0.338 4.300 3.960 0.003 0.000 0.300 125 G C -0.916 174.083 174.900 0.165 0.000 1.352 125 G CA -0.860 44.338 45.100 0.163 0.000 0.789 125 G HN 0.472 nan 8.290 nan 0.000 0.509 126 T N 1.474 116.145 114.554 0.195 0.000 2.853 126 T HA 0.305 4.656 4.350 0.003 0.000 0.298 126 T C -0.129 174.720 174.700 0.248 0.000 0.978 126 T CA 0.584 62.807 62.100 0.205 0.000 1.152 126 T CB 0.453 69.449 68.868 0.215 0.000 0.914 126 T HN 0.365 nan 8.240 nan 0.000 0.539 127 E N 1.871 122.145 120.200 0.124 0.000 2.134 127 E HA 0.572 4.924 4.350 0.003 0.000 0.278 127 E C -0.883 175.686 176.600 -0.051 0.000 0.959 127 E CA -0.598 55.828 56.400 0.044 0.000 0.783 127 E CB 1.893 31.601 29.700 0.013 0.000 1.095 127 E HN 0.246 nan 8.360 nan 0.000 0.399 128 V N 2.735 122.541 119.914 -0.180 0.000 2.888 128 V HA 0.308 4.429 4.120 0.003 0.000 0.309 128 V C -1.800 174.076 176.094 -0.364 0.000 1.114 128 V CA -0.661 61.397 62.300 -0.403 0.000 0.940 128 V CB 2.382 33.688 31.823 -0.862 0.000 1.021 128 V HN 0.688 nan 8.190 nan 0.000 0.426 129 D N 4.308 124.510 120.400 -0.331 0.000 2.420 129 D HA 0.336 4.977 4.640 0.003 0.000 0.255 129 D C 0.449 176.636 176.300 -0.188 0.000 1.185 129 D CA -0.288 53.601 54.000 -0.186 0.000 0.904 129 D CB 0.770 41.512 40.800 -0.098 0.000 1.102 129 D HN 0.377 nan 8.370 nan 0.000 0.534 130 F N 0.997 120.901 119.950 -0.077 0.000 2.216 130 F HA -0.088 4.441 4.527 0.003 0.000 0.300 130 F C 1.650 177.439 175.800 -0.019 0.000 1.085 130 F CA 0.797 58.770 58.000 -0.045 0.000 1.326 130 F CB 0.237 39.212 39.000 -0.042 0.000 1.027 130 F HN 0.303 nan 8.300 nan 0.000 0.497 131 D N -1.036 119.458 120.400 0.157 0.000 2.378 131 D HA -0.071 4.571 4.640 0.003 0.000 0.227 131 D C 1.832 178.164 176.300 0.052 0.000 1.012 131 D CA 1.011 55.067 54.000 0.094 0.000 0.905 131 D CB -0.271 40.570 40.800 0.069 0.000 0.895 131 D HN 0.253 nan 8.370 nan 0.000 0.532 132 S N -0.929 114.790 115.700 0.031 0.000 2.666 132 S HA 0.197 4.668 4.470 0.003 0.000 0.239 132 S C 0.500 175.102 174.600 0.004 0.000 1.031 132 S CA -0.535 57.670 58.200 0.008 0.000 1.015 132 S CB 0.109 63.301 63.200 -0.012 0.000 0.981 132 S HN 0.023 nan 8.310 nan 0.000 0.547 133 I N 2.976 123.557 120.570 0.017 0.000 2.352 133 I HA 0.489 4.661 4.170 0.003 0.000 0.290 133 I C 0.410 176.553 176.117 0.043 0.000 1.036 133 I CA -0.539 60.774 61.300 0.020 0.000 1.336 133 I CB 1.206 39.222 38.000 0.026 0.000 1.407 133 I HN 0.286 nan 8.210 nan 0.000 0.497 134 A N 7.103 129.940 122.820 0.028 0.000 2.274 134 A HA 0.655 4.977 4.320 0.003 0.000 0.309 134 A C -0.433 177.169 177.584 0.030 0.000 1.226 134 A CA -0.393 51.661 52.037 0.029 0.000 0.853 134 A CB 0.682 19.693 19.000 0.018 0.000 1.146 134 A HN 0.491 nan 8.150 nan 0.000 0.518 135 V N 5.956 125.892 119.914 0.036 0.000 2.349 135 V HA 0.342 4.464 4.120 0.003 0.000 0.284 135 V C -2.097 174.011 176.094 0.023 0.000 1.014 135 V CA -1.314 61.004 62.300 0.031 0.000 0.826 135 V CB 1.239 33.089 31.823 0.046 0.000 1.009 135 V HN 0.908 nan 8.190 nan 0.000 0.431 136 P HA 0.093 nan 4.420 nan 0.000 0.269 136 P C 0.874 178.180 177.300 0.011 0.000 1.215 136 P CA -0.032 63.075 63.100 0.011 0.000 0.780 136 P CB 1.300 33.004 31.700 0.006 0.000 0.898 137 E N 1.460 121.666 120.200 0.011 0.000 2.097 137 E HA -0.193 4.158 4.350 0.003 0.000 0.196 137 E C 1.962 178.566 176.600 0.007 0.000 1.000 137 E CA 1.825 58.232 56.400 0.011 0.000 0.804 137 E CB -0.729 28.977 29.700 0.010 0.000 0.740 137 E HN 0.687 nan 8.360 nan 0.000 0.454 138 G N 1.657 110.459 108.800 0.002 0.000 2.421 138 G HA2 -0.249 3.712 3.960 0.003 0.000 0.216 138 G HA3 -0.249 3.712 3.960 0.003 0.000 0.216 138 G C 1.596 176.491 174.900 -0.008 0.000 1.171 138 G CA 0.539 45.638 45.100 -0.002 0.000 0.775 138 G HN 0.291 nan 8.290 nan 0.000 0.543 139 L N 0.193 121.410 121.223 -0.009 0.000 2.046 139 L HA -0.022 4.319 4.340 0.003 0.000 0.208 139 L C 2.961 179.819 176.870 -0.020 0.000 1.077 139 L CA 1.549 56.377 54.840 -0.021 0.000 0.747 139 L CB -0.326 41.722 42.059 -0.019 0.000 0.896 139 L HN 0.289 nan 8.230 nan 0.000 0.432 140 R N -0.143 120.357 120.500 0.001 0.000 2.096 140 R HA -0.226 4.115 4.340 0.003 0.000 0.240 140 R C 2.129 178.439 176.300 0.017 0.000 1.139 140 R CA 1.744 57.855 56.100 0.019 0.000 0.952 140 R CB -0.189 30.130 30.300 0.032 0.000 0.854 140 R HN 0.367 nan 8.270 nan 0.000 0.436 141 E N 0.438 120.643 120.200 0.008 0.000 2.058 141 E HA -0.257 4.095 4.350 0.003 0.000 0.194 141 E C 1.846 178.442 176.600 -0.007 0.000 0.997 141 E CA 1.560 57.962 56.400 0.004 0.000 0.801 141 E CB -0.108 29.592 29.700 0.000 0.000 0.746 141 E HN 0.504 nan 8.360 nan 0.000 0.450 142 E N 0.424 120.613 120.200 -0.019 0.000 2.051 142 E HA -0.175 4.177 4.350 0.003 0.000 0.192 142 E C 2.365 178.941 176.600 -0.040 0.000 0.991 142 E CA 0.831 57.211 56.400 -0.033 0.000 0.799 142 E CB -0.036 29.638 29.700 -0.043 0.000 0.748 142 E HN 0.163 nan 8.360 nan 0.000 0.449 143 L N 0.410 121.599 121.223 -0.056 0.000 2.072 143 L HA -0.150 4.191 4.340 0.003 0.000 0.205 143 L C 2.522 179.426 176.870 0.056 0.000 1.079 143 L CA 0.692 55.483 54.840 -0.081 0.000 0.752 143 L CB -0.216 41.714 42.059 -0.216 0.000 0.906 143 L HN 0.253 nan 8.230 nan 0.000 0.436 144 L N -1.359 119.888 121.223 0.040 0.000 2.093 144 L HA -0.148 4.194 4.340 0.003 0.000 0.208 144 L C 2.638 179.482 176.870 -0.043 0.000 1.085 144 L CA 0.853 55.709 54.840 0.026 0.000 0.755 144 L CB -0.431 41.669 42.059 0.068 0.000 0.904 144 L HN 0.172 nan 8.230 nan 0.000 0.435 145 S N -0.071 115.612 115.700 -0.028 0.000 2.402 145 S HA -0.116 4.356 4.470 0.003 0.000 0.229 145 S C 1.891 176.452 174.600 -0.066 0.000 1.021 145 S CA 0.999 59.172 58.200 -0.045 0.000 0.974 145 S CB -0.138 63.044 63.200 -0.029 0.000 0.800 145 S HN 0.336 nan 8.310 nan 0.000 0.484 146 I N 1.180 121.724 120.570 -0.043 0.000 3.111 146 I HA -0.032 4.140 4.170 0.003 0.000 0.272 146 I C 1.484 177.536 176.117 -0.108 0.000 1.268 146 I CA 0.447 61.725 61.300 -0.036 0.000 1.467 146 I CB -0.044 37.966 38.000 0.017 0.000 1.087 146 I HN 0.254 nan 8.210 nan 0.000 0.467 147 I N 0.814 121.220 120.570 -0.273 0.000 2.118 147 I HA -0.363 3.809 4.170 0.003 0.000 0.241 147 I C 1.949 177.815 176.117 -0.418 0.000 1.070 147 I CA 1.582 62.460 61.300 -0.702 0.000 1.327 147 I CB -0.559 36.767 38.000 -1.123 0.000 1.034 147 I HN 0.233 nan 8.210 nan 0.000 0.405 148 D N 0.386 120.630 120.400 -0.259 0.000 2.144 148 D HA -0.126 4.515 4.640 0.003 0.000 0.199 148 D C 2.327 178.574 176.300 -0.089 0.000 0.984 148 D CA 1.030 54.943 54.000 -0.144 0.000 0.834 148 D CB -0.269 40.471 40.800 -0.101 0.000 0.955 148 D HN 0.151 nan 8.370 nan 0.000 0.465 149 V N 1.018 120.883 119.914 -0.083 0.000 2.261 149 V HA -0.221 3.901 4.120 0.003 0.000 0.246 149 V C 2.530 178.602 176.094 -0.037 0.000 1.047 149 V CA 1.158 63.427 62.300 -0.053 0.000 1.015 149 V CB -0.366 31.428 31.823 -0.047 0.000 0.642 149 V HN 0.173 nan 8.190 nan 0.000 0.446 150 I N 0.551 121.109 120.570 -0.020 0.000 2.208 150 I HA -0.270 3.902 4.170 0.003 0.000 0.245 150 I C 2.636 178.781 176.117 0.048 0.000 1.097 150 I CA 1.620 62.938 61.300 0.031 0.000 1.363 150 I CB -0.583 37.500 38.000 0.139 0.000 1.051 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 A N 0.404 123.267 122.820 0.070 0.000 1.972 151 A HA -0.216 4.106 4.320 0.003 0.000 0.219 151 A C 2.425 180.016 177.584 0.011 0.000 1.169 151 A CA 2.086 54.163 52.037 0.068 0.000 0.635 151 A CB -0.722 18.314 19.000 0.059 0.000 0.810 151 A HN 0.545 nan 8.150 nan 0.000 0.446 152 S N -1.107 114.585 115.700 -0.014 0.000 2.496 152 S HA 0.256 4.728 4.470 0.003 0.000 0.224 152 S C 0.666 175.241 174.600 -0.042 0.000 0.996 152 S CA -0.160 58.024 58.200 -0.027 0.000 0.927 152 S CB -0.480 62.701 63.200 -0.031 0.000 0.774 152 S HN 0.371 nan 8.310 nan 0.000 0.524 153 L N 2.106 123.298 121.223 -0.051 0.000 2.431 153 L HA 0.624 4.965 4.340 0.003 0.000 0.260 153 L C 0.245 177.047 176.870 -0.113 0.000 1.098 153 L CA -0.596 54.194 54.840 -0.083 0.000 0.800 153 L CB 1.545 43.550 42.059 -0.090 0.000 1.210 153 L HN 0.388 nan 8.230 nan 0.000 0.465 154 S N -0.838 114.763 115.700 -0.165 0.000 2.596 154 S HA 0.812 5.283 4.470 0.003 0.000 0.270 154 S C -0.111 174.265 174.600 -0.372 0.000 1.155 154 S CA -0.231 57.833 58.200 -0.227 0.000 0.827 154 S CB 1.566 64.674 63.200 -0.154 0.000 1.130 154 S HN 1.208 nan 8.310 nan 0.000 0.467 155 G N 1.775 110.237 108.800 -0.563 0.000 2.582 155 G HA2 -0.316 3.645 3.960 0.003 0.000 0.288 155 G HA3 -0.316 3.645 3.960 0.003 0.000 0.288 155 G C 0.556 174.878 174.900 -0.963 0.000 1.247 155 G CA 0.739 45.401 45.100 -0.730 0.000 0.972 155 G HN 0.937 nan 8.290 nan 0.000 0.557 156 E N -0.006 119.895 120.200 -0.498 0.000 2.097 156 E HA -0.176 4.175 4.350 0.003 0.000 0.196 156 E C 2.362 178.843 176.600 -0.197 0.000 1.000 156 E CA 1.501 57.741 56.400 -0.267 0.000 0.804 156 E CB -0.131 29.509 29.700 -0.100 0.000 0.740 156 E HN 0.637 nan 8.360 nan 0.000 0.454 157 E N 0.608 120.689 120.200 -0.199 0.000 2.077 157 E HA -0.213 4.139 4.350 0.003 0.000 0.193 157 E C 2.196 178.713 176.600 -0.139 0.000 0.989 157 E CA 0.720 57.043 56.400 -0.128 0.000 0.800 157 E CB -0.014 29.618 29.700 -0.112 0.000 0.746 157 E HN 0.118 nan 8.360 nan 0.000 0.452 158 L N 0.312 121.387 121.223 -0.247 0.000 2.012 158 L HA -0.148 4.193 4.340 0.003 0.000 0.210 158 L C 2.024 178.853 176.870 -0.068 0.000 1.073 158 L CA 1.812 56.528 54.840 -0.207 0.000 0.748 158 L CB -0.674 41.199 42.059 -0.309 0.000 0.891 158 L HN 0.231 nan 8.230 nan 0.000 0.431 159 F N -0.576 119.323 119.950 -0.085 0.000 2.171 159 F HA -0.188 4.341 4.527 0.003 0.000 0.300 159 F C 2.766 178.597 175.800 0.051 0.000 1.090 159 F CA 0.916 58.926 58.000 0.017 0.000 1.293 159 F CB -0.320 38.682 39.000 0.003 0.000 1.013 159 F HN 0.096 nan 8.300 nan 0.000 0.486 160 R N 1.147 121.758 120.500 0.184 0.000 2.081 160 R HA -0.199 4.142 4.340 0.003 0.000 0.235 160 R C 2.190 178.528 176.300 0.064 0.000 1.131 160 R CA 1.610 57.783 56.100 0.121 0.000 0.960 160 R CB -0.169 30.169 30.300 0.065 0.000 0.856 160 R HN 0.010 nan 8.270 nan 0.000 0.436 161 K N 0.482 120.886 120.400 0.007 0.000 2.057 161 K HA -0.080 4.241 4.320 0.003 0.000 0.207 161 K C 1.925 178.481 176.600 -0.073 0.000 1.049 161 K CA 1.373 57.639 56.287 -0.036 0.000 0.931 161 K CB -0.187 32.278 32.500 -0.058 0.000 0.714 161 K HN 0.197 nan 8.250 nan 0.000 0.440 162 L N 0.366 121.514 121.223 -0.124 0.000 2.093 162 L HA -0.159 4.183 4.340 0.003 0.000 0.208 162 L C 1.822 178.729 176.870 0.060 0.000 1.085 162 L CA 1.170 55.872 54.840 -0.229 0.000 0.755 162 L CB -0.498 41.119 42.059 -0.737 0.000 0.904 162 L HN 0.212 nan 8.230 nan 0.000 0.435 163 D N -0.128 120.388 120.400 0.193 0.000 2.123 163 D HA -0.223 4.418 4.640 0.003 0.000 0.196 163 D C 2.138 178.545 176.300 0.178 0.000 0.992 163 D CA 1.060 55.237 54.000 0.295 0.000 0.833 163 D CB -0.034 40.921 40.800 0.259 0.000 0.954 163 D HN 0.238 nan 8.370 nan 0.000 0.455 164 E N 0.375 120.626 120.200 0.084 0.000 2.051 164 E HA -0.151 4.200 4.350 0.003 0.000 0.192 164 E C 2.215 178.811 176.600 -0.006 0.000 0.991 164 E CA 0.436 56.859 56.400 0.038 0.000 0.799 164 E CB -0.313 29.393 29.700 0.011 0.000 0.748 164 E HN 0.202 nan 8.360 nan 0.000 0.449 165 L N 0.333 121.495 121.223 -0.103 0.000 2.012 165 L HA -0.159 4.182 4.340 0.003 0.000 0.210 165 L C 2.264 179.005 176.870 -0.215 0.000 1.073 165 L CA 1.827 56.522 54.840 -0.241 0.000 0.748 165 L CB -0.851 40.931 42.059 -0.461 0.000 0.891 165 L HN 0.099 nan 8.230 nan 0.000 0.431 166 F N -0.727 119.274 119.950 0.085 0.000 2.661 166 F HA -0.050 4.479 4.527 0.003 0.000 0.298 166 F C 2.445 178.298 175.800 0.088 0.000 1.137 166 F CA 0.615 58.678 58.000 0.105 0.000 1.454 166 F CB -0.416 38.694 39.000 0.184 0.000 1.103 166 F HN 0.315 nan 8.300 nan 0.000 0.577 167 S N -0.197 115.623 115.700 0.199 0.000 2.528 167 S HA 0.072 4.544 4.470 0.003 0.000 0.219 167 S C 0.795 175.445 174.600 0.083 0.000 0.985 167 S CA -0.414 57.868 58.200 0.137 0.000 0.914 167 S CB -0.296 62.972 63.200 0.114 0.000 0.776 167 S HN 0.177 nan 8.310 nan 0.000 0.526 168 R N 2.479 123.012 120.500 0.054 0.000 2.484 168 R HA 0.154 4.495 4.340 0.003 0.000 0.293 168 R C 1.677 177.997 176.300 0.034 0.000 1.023 168 R CA 0.452 56.566 56.100 0.024 0.000 1.037 168 R CB 0.488 30.780 30.300 -0.012 0.000 0.951 168 R HN 0.561 nan 8.270 nan 0.000 0.418 169 S N 2.740 118.456 115.700 0.027 0.000 2.374 169 S HA -0.252 4.220 4.470 0.003 0.000 0.227 169 S C 1.219 175.833 174.600 0.022 0.000 1.037 169 S CA 1.615 59.831 58.200 0.027 0.000 1.024 169 S CB -0.131 63.081 63.200 0.019 0.000 0.861 169 S HN 0.678 nan 8.310 nan 0.000 0.456 170 E N 1.162 121.368 120.200 0.011 0.000 2.152 170 E HA 0.038 4.389 4.350 0.003 0.000 0.192 170 E C 2.102 178.705 176.600 0.006 0.000 0.983 170 E CA 0.894 57.297 56.400 0.004 0.000 0.818 170 E CB -0.471 29.225 29.700 -0.006 0.000 0.758 170 E HN 0.461 nan 8.360 nan 0.000 0.467 171 V N 0.820 120.739 119.914 0.008 0.000 2.346 171 V HA -0.169 3.952 4.120 0.003 0.000 0.244 171 V C 2.402 178.547 176.094 0.083 0.000 1.037 171 V CA 1.710 64.024 62.300 0.023 0.000 1.029 171 V CB -0.438 31.384 31.823 -0.001 0.000 0.663 171 V HN 0.155 nan 8.190 nan 0.000 0.454 172 R N 0.541 121.098 120.500 0.095 0.000 2.117 172 R HA -0.283 4.058 4.340 0.003 0.000 0.243 172 R C 2.329 178.661 176.300 0.054 0.000 1.143 172 R CA 2.212 58.370 56.100 0.098 0.000 0.968 172 R CB -0.246 30.107 30.300 0.088 0.000 0.863 172 R HN 0.427 nan 8.270 nan 0.000 0.444 173 K N 0.582 121.003 120.400 0.036 0.000 2.044 173 K HA -0.161 4.161 4.320 0.003 0.000 0.210 173 K C 1.833 178.440 176.600 0.010 0.000 1.049 173 K CA 2.029 58.326 56.287 0.018 0.000 0.927 173 K CB -0.229 32.279 32.500 0.012 0.000 0.713 173 K HN 0.261 nan 8.250 nan 0.000 0.443 174 I N -0.318 120.263 120.570 0.018 0.000 2.286 174 I HA -0.221 3.951 4.170 0.003 0.000 0.245 174 I C 2.055 178.176 176.117 0.007 0.000 1.104 174 I CA 0.703 62.009 61.300 0.011 0.000 1.397 174 I CB -0.176 37.839 38.000 0.024 0.000 1.072 174 I HN -0.031 nan 8.210 nan 0.000 0.417 175 V N 0.883 120.817 119.914 0.033 0.000 2.332 175 V HA -0.249 3.873 4.120 0.003 0.000 0.248 175 V C 2.375 178.441 176.094 -0.047 0.000 1.055 175 V CA 1.737 64.042 62.300 0.008 0.000 1.038 175 V CB -0.642 31.208 31.823 0.044 0.000 0.651 175 V HN 0.426 nan 8.190 nan 0.000 0.450 176 E N 0.442 120.625 120.200 -0.029 0.000 2.347 176 E HA -0.102 4.250 4.350 0.003 0.000 0.196 176 E C 2.378 178.947 176.600 -0.052 0.000 1.008 176 E CA 1.242 57.616 56.400 -0.044 0.000 0.852 176 E CB -0.377 29.312 29.700 -0.019 0.000 0.783 176 E HN 0.769 nan 8.360 nan 0.000 0.505 177 S N -0.075 115.595 115.700 -0.050 0.000 2.522 177 S HA 0.000 4.472 4.470 0.003 0.000 0.227 177 S C 1.049 175.599 174.600 -0.082 0.000 0.986 177 S CA -0.139 58.025 58.200 -0.060 0.000 0.929 177 S CB -0.036 63.128 63.200 -0.059 0.000 0.769 177 S HN -0.074 nan 8.310 nan 0.000 0.529 178 V N 2.613 122.473 119.914 -0.091 0.000 2.432 178 V HA 0.310 4.432 4.120 0.003 0.000 0.271 178 V C 0.268 176.303 176.094 -0.098 0.000 1.046 178 V CA -0.554 61.689 62.300 -0.095 0.000 0.945 178 V CB 1.177 32.951 31.823 -0.082 0.000 0.992 178 V HN 0.355 nan 8.190 nan 0.000 0.471 179 K N 4.663 125.023 120.400 -0.066 0.000 2.206 179 K HA 0.572 4.894 4.320 0.003 0.000 0.268 179 K C 0.122 176.701 176.600 -0.035 0.000 1.111 179 K CA -0.309 55.946 56.287 -0.054 0.000 0.955 179 K CB 0.457 32.942 32.500 -0.024 0.000 1.406 179 K HN 0.837 nan 8.250 nan 0.000 0.427 180 A N 2.983 125.739 122.820 -0.106 0.000 2.322 180 A HA 0.366 4.688 4.320 0.003 0.000 0.269 180 A C -0.470 177.149 177.584 0.057 0.000 1.094 180 A CA -0.596 51.396 52.037 -0.076 0.000 0.807 180 A CB 1.026 19.811 19.000 -0.359 0.000 1.047 180 A HN 0.465 nan 8.150 nan 0.000 0.487 181 V N 2.110 122.095 119.914 0.117 0.000 2.347 181 V HA 0.605 4.727 4.120 0.003 0.000 0.280 181 V C 0.863 177.058 176.094 0.168 0.000 1.021 181 V CA 0.448 62.830 62.300 0.138 0.000 0.847 181 V CB 0.816 32.712 31.823 0.123 0.000 0.990 181 V HN 1.202 nan 8.190 nan 0.000 0.444 182 G N 2.643 111.532 108.800 0.148 0.000 3.175 182 G HA2 0.608 4.569 3.960 0.003 0.000 0.255 182 G HA3 0.608 4.569 3.960 0.003 0.000 0.255 182 G C 0.920 175.741 174.900 -0.130 0.000 1.352 182 G CA 0.089 45.158 45.100 -0.051 0.000 1.037 182 G HN 0.754 nan 8.290 nan 0.000 0.556 183 A N -0.737 121.954 122.820 -0.215 0.000 1.892 183 A HA 0.054 4.376 4.320 0.003 0.000 0.218 183 A C 2.548 179.983 177.584 -0.248 0.000 1.188 183 A CA 2.730 54.630 52.037 -0.230 0.000 0.631 183 A CB -1.231 17.609 19.000 -0.266 0.000 0.822 183 A HN 1.240 nan 8.150 nan 0.000 0.447 184 G N -0.702 107.950 108.800 -0.246 0.000 2.418 184 G HA2 -0.163 3.798 3.960 0.003 0.000 0.217 184 G HA3 -0.163 3.798 3.960 0.003 0.000 0.217 184 G C 1.357 176.175 174.900 -0.137 0.000 1.158 184 G CA 1.195 46.174 45.100 -0.202 0.000 0.771 184 G HN 0.563 nan 8.290 nan 0.000 0.545 185 E N 0.638 120.784 120.200 -0.091 0.000 2.110 185 E HA -0.018 4.333 4.350 0.003 0.000 0.193 185 E C 2.506 179.067 176.600 -0.065 0.000 0.988 185 E CA 0.874 57.245 56.400 -0.047 0.000 0.804 185 E CB -0.038 29.671 29.700 0.015 0.000 0.745 185 E HN 0.380 nan 8.360 nan 0.000 0.458 186 K N 0.285 120.640 120.400 -0.076 0.000 2.057 186 K HA -0.072 4.249 4.320 0.003 0.000 0.207 186 K C 2.217 178.747 176.600 -0.117 0.000 1.049 186 K CA 1.152 57.396 56.287 -0.073 0.000 0.931 186 K CB -0.212 32.248 32.500 -0.066 0.000 0.714 186 K HN 0.124 nan 8.250 nan 0.000 0.440 187 A N 2.203 124.934 122.820 -0.148 0.000 1.902 187 A HA -0.199 4.122 4.320 0.003 0.000 0.217 187 A C 1.982 179.478 177.584 -0.147 0.000 1.181 187 A CA 1.543 53.482 52.037 -0.162 0.000 0.623 187 A CB -0.306 18.586 19.000 -0.180 0.000 0.818 187 A HN 0.203 nan 8.150 nan 0.000 0.443 188 K N -0.563 119.763 120.400 -0.123 0.000 2.057 188 K HA -0.074 4.248 4.320 0.003 0.000 0.207 188 K C 1.860 178.393 176.600 -0.112 0.000 1.049 188 K CA 1.560 57.783 56.287 -0.106 0.000 0.931 188 K CB -0.395 32.054 32.500 -0.084 0.000 0.714 188 K HN 0.536 nan 8.250 nan 0.000 0.440 189 I N 1.093 121.595 120.570 -0.114 0.000 2.179 189 I HA -0.292 3.879 4.170 0.003 0.000 0.242 189 I C 2.710 178.802 176.117 -0.042 0.000 1.088 189 I CA 0.948 62.176 61.300 -0.120 0.000 1.357 189 I CB -0.210 37.678 38.000 -0.187 0.000 1.051 189 I HN 0.250 nan 8.210 nan 0.000 0.409 190 M N 0.948 120.455 119.600 -0.155 0.000 2.086 190 M HA -0.219 4.263 4.480 0.003 0.000 0.261 190 M C 2.463 178.576 176.300 -0.312 0.000 1.067 190 M CA 1.943 56.978 55.300 -0.442 0.000 1.116 190 M CB -0.669 31.538 32.600 -0.656 0.000 1.348 190 M HN 0.140 nan 8.290 nan 0.000 0.407 191 R N -0.568 119.810 120.500 -0.204 0.000 2.105 191 R HA -0.120 4.221 4.340 0.003 0.000 0.239 191 R C 2.300 178.559 176.300 -0.068 0.000 1.135 191 R CA 1.391 57.414 56.100 -0.127 0.000 0.967 191 R CB -0.874 29.361 30.300 -0.108 0.000 0.861 191 R HN 0.603 nan 8.270 nan 0.000 0.442 192 G N -0.127 108.624 108.800 -0.081 0.000 2.418 192 G HA2 -0.272 3.690 3.960 0.003 0.000 0.217 192 G HA3 -0.272 3.690 3.960 0.003 0.000 0.217 192 G C 1.051 175.899 174.900 -0.086 0.000 1.158 192 G CA 0.668 45.702 45.100 -0.111 0.000 0.771 192 G HN 0.306 nan 8.290 nan 0.000 0.545 193 Y N 0.138 120.457 120.300 0.032 0.000 2.242 193 Y HA -0.125 4.426 4.550 0.001 0.000 0.291 193 Y C 3.166 179.155 175.900 0.149 0.000 1.137 193 Y CA 0.906 59.094 58.100 0.146 0.000 1.181 193 Y CB -0.367 38.314 38.460 0.369 0.000 0.989 193 Y HN 0.223 nan 8.280 nan 0.000 0.527 194 C N -0.443 119.005 119.300 0.248 0.000 2.425 194 C HA -0.167 4.295 4.460 0.003 0.000 0.277 194 C C 2.726 177.778 174.990 0.103 0.000 1.280 194 C CA 1.045 60.163 59.018 0.168 0.000 1.744 194 C CB -0.669 27.108 27.740 0.063 0.000 1.989 194 C HN 0.527 nan 8.230 nan 0.000 0.491 195 E N 1.278 121.512 120.200 0.057 0.000 2.028 195 E HA -0.153 4.198 4.350 0.003 0.000 0.191 195 E C 2.379 179.002 176.600 0.038 0.000 0.988 195 E CA 1.853 58.271 56.400 0.030 0.000 0.799 195 E CB -0.227 29.471 29.700 -0.003 0.000 0.755 195 E HN 0.718 nan 8.360 nan 0.000 0.447 196 S N 0.261 115.981 115.700 0.034 0.000 2.402 196 S HA -0.052 4.420 4.470 0.003 0.000 0.229 196 S C 1.562 176.206 174.600 0.073 0.000 1.021 196 S CA 0.777 58.995 58.200 0.031 0.000 0.974 196 S CB -0.008 63.182 63.200 -0.016 0.000 0.800 196 S HN 0.054 nan 8.310 nan 0.000 0.484 197 K N 0.889 121.363 120.400 0.123 0.000 2.358 197 K HA 0.301 4.623 4.320 0.003 0.000 0.197 197 K C 1.052 177.710 176.600 0.096 0.000 1.025 197 K CA 0.490 56.856 56.287 0.132 0.000 1.104 197 K CB -0.062 32.555 32.500 0.196 0.000 0.855 197 K HN 0.539 nan 8.250 nan 0.000 0.531 198 G N 2.638 111.487 108.800 0.082 0.000 2.338 198 G HA2 -0.255 3.706 3.960 0.003 0.000 0.296 198 G HA3 -0.255 3.706 3.960 0.003 0.000 0.296 198 G C -0.061 174.875 174.900 0.060 0.000 1.040 198 G CA -0.065 45.070 45.100 0.059 0.000 1.004 198 G HN 0.329 nan 8.290 nan 0.000 0.509 199 I N 0.193 120.821 120.570 0.098 0.000 2.291 199 I HA 0.181 4.352 4.170 0.003 0.000 0.292 199 I C 1.234 177.419 176.117 0.114 0.000 1.064 199 I CA -0.343 61.028 61.300 0.117 0.000 1.269 199 I CB 1.205 39.329 38.000 0.206 0.000 1.418 199 I HN 0.187 nan 8.210 nan 0.000 0.485 200 D N 4.839 125.308 120.400 0.115 0.000 2.289 200 D HA -0.095 4.547 4.640 0.003 0.000 0.207 200 D C 0.195 176.610 176.300 0.192 0.000 0.966 200 D CA 1.006 55.083 54.000 0.129 0.000 0.868 200 D CB 0.298 41.171 40.800 0.121 0.000 0.943 200 D HN 0.380 nan 8.370 nan 0.000 0.514 201 F N 1.725 121.711 119.950 0.060 0.000 2.686 201 F HA 0.374 4.903 4.527 0.002 0.000 0.365 201 F C -2.455 173.397 175.800 0.087 0.000 1.196 201 F CA -2.477 55.564 58.000 0.068 0.000 1.198 201 F CB 1.141 40.182 39.000 0.069 0.000 1.454 201 F HN -0.196 nan 8.300 nan 0.000 0.539 202 P HA 0.090 nan 4.420 nan 0.000 0.271 202 P C -0.775 176.524 177.300 -0.002 0.000 1.220 202 P CA 0.132 63.290 63.100 0.097 0.000 0.768 202 P CB 1.790 33.480 31.700 -0.017 0.000 0.848 203 V N 5.038 125.080 119.914 0.214 0.000 2.347 203 V HA 0.279 4.401 4.120 0.003 0.000 0.280 203 V C 0.594 176.852 176.094 0.274 0.000 1.021 203 V CA -0.610 61.761 62.300 0.119 0.000 0.847 203 V CB 1.493 33.394 31.823 0.130 0.000 0.990 203 V HN 0.481 nan 8.190 nan 0.000 0.444 204 V N 3.884 123.888 119.914 0.150 0.000 2.604 204 V HA 0.869 4.991 4.120 0.003 0.000 0.305 204 V C -0.669 175.575 176.094 0.250 0.000 1.043 204 V CA -0.646 61.825 62.300 0.286 0.000 0.888 204 V CB 1.990 33.962 31.823 0.248 0.000 0.995 204 V HN 0.427 nan 8.190 nan 0.000 0.429 205 V N 4.133 124.277 119.914 0.383 0.000 2.540 205 V HA 1.004 5.125 4.120 0.003 0.000 0.302 205 V C 0.685 177.071 176.094 0.487 0.000 1.035 205 V CA 0.578 63.102 62.300 0.373 0.000 0.873 205 V CB 1.064 33.078 31.823 0.318 0.000 0.992 205 V HN 1.448 nan 8.190 nan 0.000 0.428 206 G N 2.233 111.391 108.800 0.597 0.000 2.782 206 G HA2 0.652 4.613 3.960 0.003 0.000 0.304 206 G HA3 0.652 4.613 3.960 0.003 0.000 0.304 206 G C -0.605 174.545 174.900 0.417 0.000 1.315 206 G CA 0.347 45.705 45.100 0.431 0.000 0.791 206 G HN 0.649 nan 8.290 nan 0.000 0.519 207 D N -2.371 118.167 120.400 0.230 0.000 2.411 207 D HA 0.113 4.754 4.640 0.003 0.000 0.374 207 D C 0.602 176.980 176.300 0.130 0.000 1.187 207 D CA 0.852 54.979 54.000 0.211 0.000 0.928 207 D CB 0.422 41.333 40.800 0.184 0.000 1.402 207 D HN 0.744 nan 8.370 nan 0.000 0.478 208 S N -0.153 115.578 115.700 0.052 0.000 2.840 208 S HA 0.423 4.894 4.470 0.003 0.000 0.307 208 S C 1.176 175.756 174.600 -0.033 0.000 1.180 208 S CA -0.373 57.847 58.200 0.034 0.000 0.846 208 S CB 0.718 63.934 63.200 0.026 0.000 1.233 208 S HN -0.077 nan 8.310 nan 0.000 0.548 209 I N 1.585 122.092 120.570 -0.105 0.000 2.248 209 I HA -0.105 4.067 4.170 0.003 0.000 0.248 209 I C 2.539 178.641 176.117 -0.025 0.000 1.107 209 I CA 1.937 63.131 61.300 -0.177 0.000 1.373 209 I CB -1.409 36.304 38.000 -0.478 0.000 1.055 209 I HN 0.765 nan 8.210 nan 0.000 0.418 210 S N -0.030 115.627 115.700 -0.071 0.000 2.474 210 S HA -0.129 4.343 4.470 0.003 0.000 0.235 210 S C 1.395 175.920 174.600 -0.126 0.000 0.997 210 S CA 1.129 59.288 58.200 -0.069 0.000 0.949 210 S CB -0.619 62.561 63.200 -0.033 0.000 0.766 210 S HN 0.526 nan 8.310 nan 0.000 0.517 211 D N 0.410 120.682 120.400 -0.213 0.000 2.360 211 D HA 0.093 4.735 4.640 0.003 0.000 0.210 211 D C 1.400 177.320 176.300 -0.632 0.000 1.047 211 D CA 0.317 54.049 54.000 -0.448 0.000 0.854 211 D CB -0.190 40.222 40.800 -0.648 0.000 0.936 211 D HN 0.753 nan 8.370 nan 0.000 0.514 212 Y N 1.603 121.629 120.300 -0.456 0.000 2.293 212 Y HA 0.010 4.560 4.550 -0.001 0.000 0.291 212 Y C 1.810 177.565 175.900 -0.242 0.000 1.137 212 Y CA 1.087 58.968 58.100 -0.365 0.000 1.202 212 Y CB -0.127 38.154 38.460 -0.297 0.000 0.990 212 Y HN -0.257 nan 8.280 nan 0.000 0.537 213 K N 0.242 120.094 120.400 -0.913 0.000 2.155 213 K HA -0.084 4.238 4.320 0.003 0.000 0.203 213 K C 2.213 178.634 176.600 -0.298 0.000 1.052 213 K CA 1.462 57.329 56.287 -0.700 0.000 0.948 213 K CB -0.191 31.888 32.500 -0.701 0.000 0.728 213 K HN 0.450 nan 8.250 nan 0.000 0.448 214 M N 0.346 119.808 119.600 -0.229 0.000 2.159 214 M HA -0.161 4.321 4.480 0.003 0.000 0.263 214 M C 1.398 177.763 176.300 0.108 0.000 1.063 214 M CA 1.571 56.820 55.300 -0.085 0.000 1.110 214 M CB 0.018 32.580 32.600 -0.063 0.000 1.374 214 M HN -0.014 nan 8.290 nan 0.000 0.411 215 F N 1.334 121.256 119.950 -0.047 0.000 2.069 215 F HA -0.206 4.322 4.527 0.001 0.000 0.298 215 F C 2.603 178.404 175.800 0.001 0.000 1.113 215 F CA 1.355 59.365 58.000 0.016 0.000 1.214 215 F CB -1.366 37.707 39.000 0.121 0.000 0.978 215 F HN 0.205 nan 8.300 nan 0.000 0.474 216 E N 0.078 120.395 120.200 0.196 0.000 2.110 216 E HA -0.151 4.201 4.350 0.003 0.000 0.193 216 E C 2.406 179.019 176.600 0.022 0.000 0.988 216 E CA 1.123 57.589 56.400 0.111 0.000 0.804 216 E CB -0.649 29.097 29.700 0.076 0.000 0.745 216 E HN 0.295 nan 8.360 nan 0.000 0.458 217 A N 1.575 124.378 122.820 -0.029 0.000 1.902 217 A HA -0.107 4.214 4.320 0.003 0.000 0.217 217 A C 2.451 179.992 177.584 -0.072 0.000 1.181 217 A CA 2.128 54.124 52.037 -0.067 0.000 0.623 217 A CB -0.630 18.305 19.000 -0.110 0.000 0.818 217 A HN 0.272 nan 8.150 nan 0.000 0.443 218 A N -0.172 122.608 122.820 -0.067 0.000 1.908 218 A HA -0.198 4.123 4.320 0.003 0.000 0.218 218 A C 2.245 179.760 177.584 -0.115 0.000 1.181 218 A CA 1.692 53.664 52.037 -0.108 0.000 0.627 218 A CB -0.496 18.444 19.000 -0.099 0.000 0.818 218 A HN 0.564 nan 8.150 nan 0.000 0.445 219 R N -1.001 119.463 120.500 -0.060 0.000 2.083 219 R HA -0.110 4.231 4.340 0.003 0.000 0.237 219 R C 2.405 178.683 176.300 -0.037 0.000 1.137 219 R CA 1.244 57.317 56.100 -0.044 0.000 0.951 219 R CB -0.717 29.592 30.300 0.014 0.000 0.851 219 R HN 0.537 nan 8.270 nan 0.000 0.434 220 G N 0.847 109.632 108.800 -0.026 0.000 2.422 220 G HA2 -0.209 3.752 3.960 0.003 0.000 0.218 220 G HA3 -0.209 3.752 3.960 0.003 0.000 0.218 220 G C 1.295 176.176 174.900 -0.032 0.000 1.146 220 G CA 0.458 45.545 45.100 -0.022 0.000 0.769 220 G HN 0.167 nan 8.290 nan 0.000 0.547 221 L N 0.352 121.543 121.223 -0.054 0.000 2.599 221 L HA 0.251 4.593 4.340 0.003 0.000 0.230 221 L C 1.992 178.828 176.870 -0.057 0.000 1.141 221 L CA 0.437 55.246 54.840 -0.053 0.000 0.877 221 L CB 0.034 42.052 42.059 -0.069 0.000 1.009 221 L HN 0.370 nan 8.230 nan 0.000 0.447 222 G N -0.401 108.353 108.800 -0.075 0.000 2.136 222 G HA2 -0.224 3.738 3.960 0.003 0.000 0.242 222 G HA3 -0.224 3.738 3.960 0.003 0.000 0.242 222 G C 0.527 175.263 174.900 -0.274 0.000 0.989 222 G CA -0.002 45.059 45.100 -0.064 0.000 0.682 222 G HN 0.498 nan 8.290 nan 0.000 0.522 223 G N -1.566 106.940 108.800 -0.491 0.000 2.829 223 G HA2 0.704 4.666 3.960 0.003 0.000 0.173 223 G HA3 0.704 4.666 3.960 0.003 0.000 0.173 223 G C -0.156 174.247 174.900 -0.828 0.000 1.476 223 G CA 0.243 44.658 45.100 -1.143 0.000 1.072 223 G HN 1.349 nan 8.290 nan 0.000 0.577 224 V N -0.858 118.652 119.914 -0.674 0.000 2.808 224 V HA 0.710 4.832 4.120 0.003 0.000 0.308 224 V C -0.883 174.985 176.094 -0.377 0.000 1.099 224 V CA -0.383 61.644 62.300 -0.456 0.000 0.920 224 V CB 1.687 33.056 31.823 -0.757 0.000 1.014 224 V HN 1.218 nan 8.190 nan 0.000 0.425 225 A N 7.405 130.018 122.820 -0.346 0.000 2.271 225 A HA 0.863 5.184 4.320 0.003 0.000 0.317 225 A C -0.796 176.418 177.584 -0.617 0.000 1.245 225 A CA -0.448 51.264 52.037 -0.541 0.000 0.857 225 A CB 0.474 19.097 19.000 -0.629 0.000 1.175 225 A HN 0.788 nan 8.150 nan 0.000 0.512 226 I N 2.369 122.616 120.570 -0.540 0.000 2.389 226 I HA 0.529 4.700 4.170 0.003 0.000 0.288 226 I C 0.488 176.534 176.117 -0.118 0.000 0.999 226 I CA -0.339 60.803 61.300 -0.264 0.000 1.129 226 I CB 2.013 39.946 38.000 -0.113 0.000 1.288 226 I HN 0.675 nan 8.210 nan 0.000 0.444 227 A N 6.220 129.043 122.820 0.006 0.000 2.305 227 A HA 0.654 4.975 4.320 0.003 0.000 0.322 227 A C -1.141 176.590 177.584 0.246 0.000 1.187 227 A CA -0.299 51.889 52.037 0.251 0.000 0.825 227 A CB 0.661 19.823 19.000 0.269 0.000 1.164 227 A HN 0.582 nan 8.150 nan 0.000 0.498 228 F N 3.247 123.253 119.950 0.094 0.000 2.375 228 F HA 0.352 4.880 4.527 0.001 0.000 0.361 228 F C 0.317 176.129 175.800 0.020 0.000 1.117 228 F CA -0.883 57.128 58.000 0.018 0.000 1.037 228 F CB 0.582 39.549 39.000 -0.054 0.000 1.192 228 F HN 0.689 nan 8.300 nan 0.000 0.452 229 N N 3.131 121.569 118.700 -0.436 0.000 2.699 229 N HA -0.199 4.542 4.740 0.003 0.000 0.256 229 N C 0.187 175.627 175.510 -0.117 0.000 0.993 229 N CA 0.991 53.834 53.050 -0.345 0.000 0.759 229 N CB -1.062 37.105 38.487 -0.533 0.000 0.906 229 N HN 0.855 nan 8.380 nan 0.000 0.541 230 G N 0.137 108.926 108.800 -0.019 0.000 2.572 230 G HA2 0.329 4.290 3.960 0.003 0.000 0.261 230 G HA3 0.329 4.290 3.960 0.003 0.000 0.261 230 G C 0.756 175.673 174.900 0.028 0.000 1.197 230 G CA -0.254 44.886 45.100 0.066 0.000 0.870 230 G HN 0.508 nan 8.290 nan 0.000 0.548 231 N N -1.052 117.692 118.700 0.073 0.000 2.495 231 N HA 0.086 4.828 4.740 0.003 0.000 0.294 231 N C 1.083 176.630 175.510 0.061 0.000 1.276 231 N CA -0.307 52.779 53.050 0.061 0.000 0.973 231 N CB 0.629 39.185 38.487 0.114 0.000 1.143 231 N HN 0.588 nan 8.380 nan 0.000 0.589 232 E N -1.079 119.126 120.200 0.009 0.000 2.085 232 E HA -0.235 4.117 4.350 0.003 0.000 0.194 232 E C 1.169 177.774 176.600 0.008 0.000 0.994 232 E CA 1.237 57.629 56.400 -0.013 0.000 0.801 232 E CB -0.283 29.331 29.700 -0.144 0.000 0.743 232 E HN 0.582 nan 8.360 nan 0.000 0.453 233 Y N 0.290 120.568 120.300 -0.036 0.000 2.097 233 Y HA -0.240 4.310 4.550 0.001 0.000 0.282 233 Y C 2.449 178.418 175.900 0.115 0.000 1.152 233 Y CA 1.209 59.226 58.100 -0.138 0.000 1.136 233 Y CB -0.622 37.639 38.460 -0.331 0.000 0.975 233 Y HN 0.174 nan 8.280 nan 0.000 0.498 234 A N -0.185 122.818 122.820 0.305 0.000 1.877 234 A HA -0.167 4.154 4.320 0.003 0.000 0.216 234 A C 2.082 179.957 177.584 0.485 0.000 1.186 234 A CA 1.717 53.990 52.037 0.393 0.000 0.620 234 A CB -1.000 18.198 19.000 0.330 0.000 0.822 234 A HN 0.370 nan 8.150 nan 0.000 0.443 235 L N -0.312 121.098 121.223 0.311 0.000 2.141 235 L HA -0.098 4.244 4.340 0.003 0.000 0.209 235 L C 2.340 179.466 176.870 0.427 0.000 1.094 235 L CA 2.187 57.182 54.840 0.259 0.000 0.763 235 L CB -0.604 41.436 42.059 -0.031 0.000 0.908 235 L HN 0.483 nan 8.230 nan 0.000 0.437 236 K N -1.125 119.507 120.400 0.387 0.000 2.152 236 K HA -0.187 4.134 4.320 0.003 0.000 0.206 236 K C 1.273 177.803 176.600 -0.117 0.000 1.048 236 K CA 1.594 57.905 56.287 0.040 0.000 0.933 236 K CB -0.056 32.304 32.500 -0.234 0.000 0.721 236 K HN 0.467 nan 8.250 nan 0.000 0.447 237 H N -1.467 117.806 119.070 0.338 0.000 2.672 237 H HA 0.380 4.936 4.556 -0.001 0.000 0.277 237 H C -0.617 174.906 175.328 0.324 0.000 1.074 237 H CA -0.034 56.241 56.048 0.379 0.000 1.173 237 H CB 1.077 31.156 29.762 0.529 0.000 1.558 237 H HN 0.160 nan 8.280 nan 0.000 0.539 238 A N 0.226 123.208 122.820 0.270 0.000 2.303 238 A HA 0.209 4.530 4.320 0.003 0.000 0.317 238 A C 0.382 177.963 177.584 -0.006 0.000 1.149 238 A CA -0.610 51.397 52.037 -0.051 0.000 0.822 238 A CB 0.846 19.821 19.000 -0.040 0.000 1.131 238 A HN 0.236 nan 8.150 nan 0.000 0.493 239 D N 0.251 120.609 120.400 -0.071 0.000 2.183 239 D HA 0.084 4.725 4.640 0.003 0.000 0.205 239 D C 0.062 176.435 176.300 0.120 0.000 0.962 239 D CA 1.433 55.462 54.000 0.050 0.000 0.849 239 D CB 0.289 41.147 40.800 0.097 0.000 0.978 239 D HN 0.222 nan 8.370 nan 0.000 0.488 240 V N 1.317 121.264 119.914 0.055 0.000 2.638 240 V HA 0.320 4.441 4.120 0.003 0.000 0.306 240 V C -0.354 175.787 176.094 0.078 0.000 1.052 240 V CA -0.778 61.595 62.300 0.122 0.000 0.885 240 V CB 2.912 34.811 31.823 0.126 0.000 0.999 240 V HN -0.251 nan 8.190 nan 0.000 0.424 241 V N 5.965 125.962 119.914 0.139 0.000 2.448 241 V HA 0.536 4.658 4.120 0.003 0.000 0.295 241 V C -0.314 175.877 176.094 0.161 0.000 1.025 241 V CA -0.425 61.953 62.300 0.130 0.000 0.859 241 V CB 1.860 33.740 31.823 0.095 0.000 0.988 241 V HN 0.685 nan 8.190 nan 0.000 0.431 242 I N 5.911 126.563 120.570 0.137 0.000 2.336 242 I HA 0.491 4.662 4.170 0.003 0.000 0.292 242 I C -0.545 175.580 176.117 0.013 0.000 0.991 242 I CA -0.305 61.075 61.300 0.132 0.000 1.227 242 I CB 1.493 39.648 38.000 0.257 0.000 1.366 242 I HN 0.426 nan 8.210 nan 0.000 0.466 243 I N 5.622 126.196 120.570 0.008 0.000 2.382 243 I HA 0.419 4.591 4.170 0.003 0.000 0.285 243 I C -0.178 175.889 176.117 -0.083 0.000 1.007 243 I CA -0.094 61.155 61.300 -0.086 0.000 1.142 243 I CB 1.519 39.526 38.000 0.012 0.000 1.289 243 I HN 0.514 nan 8.210 nan 0.000 0.453 244 S N 7.387 122.974 115.700 -0.188 0.000 2.558 244 S HA 0.481 4.952 4.470 0.003 0.000 0.277 244 S C -2.551 172.009 174.600 -0.067 0.000 1.143 244 S CA -0.764 57.403 58.200 -0.054 0.000 0.865 244 S CB 2.146 65.412 63.200 0.110 0.000 1.102 244 S HN 0.405 nan 8.310 nan 0.000 0.454 245 P HA 0.204 nan 4.420 nan 0.000 0.262 245 P C 0.054 177.419 177.300 0.109 0.000 1.304 245 P CA 0.208 63.330 63.100 0.038 0.000 0.859 245 P CB 0.105 31.816 31.700 0.018 0.000 1.310 246 T N -1.276 113.371 114.554 0.155 0.000 2.881 246 T HA 0.575 4.926 4.350 0.003 0.000 0.290 246 T C 1.072 175.838 174.700 0.111 0.000 1.000 246 T CA -0.285 61.889 62.100 0.123 0.000 0.978 246 T CB 1.233 70.146 68.868 0.074 0.000 0.997 246 T HN -0.129 nan 8.240 nan 0.000 0.443 247 A N 5.169 127.980 122.820 -0.015 0.000 2.178 247 A HA 0.032 4.353 4.320 0.003 0.000 0.218 247 A C 2.174 179.692 177.584 -0.111 0.000 1.157 247 A CA 0.974 52.857 52.037 -0.257 0.000 0.689 247 A CB -0.563 18.293 19.000 -0.240 0.000 0.787 247 A HN 0.794 nan 8.150 nan 0.000 0.465 248 M N 0.661 120.262 119.600 0.002 0.000 2.279 248 M HA -0.129 4.353 4.480 0.003 0.000 0.264 248 M C 2.356 178.666 176.300 0.016 0.000 1.062 248 M CA 1.829 57.145 55.300 0.028 0.000 1.099 248 M CB -1.604 31.019 32.600 0.038 0.000 1.394 248 M HN 0.683 nan 8.290 nan 0.000 0.426 249 S N 0.048 115.762 115.700 0.023 0.000 2.368 249 S HA -0.133 4.339 4.470 0.003 0.000 0.224 249 S C 1.734 176.337 174.600 0.005 0.000 1.029 249 S CA 1.144 59.371 58.200 0.045 0.000 0.988 249 S CB -0.522 62.754 63.200 0.126 0.000 0.838 249 S HN 0.550 nan 8.310 nan 0.000 0.462 250 E N 2.009 122.144 120.200 -0.109 0.000 2.051 250 E HA -0.054 4.297 4.350 0.003 0.000 0.192 250 E C 2.508 179.073 176.600 -0.058 0.000 0.991 250 E CA 1.017 57.312 56.400 -0.175 0.000 0.799 250 E CB -0.505 28.877 29.700 -0.531 0.000 0.748 250 E HN 0.683 nan 8.360 nan 0.000 0.449 251 A N 1.739 124.564 122.820 0.007 0.000 1.892 251 A HA -0.286 4.035 4.320 0.003 0.000 0.218 251 A C 2.106 179.702 177.584 0.020 0.000 1.188 251 A CA 2.071 54.143 52.037 0.059 0.000 0.631 251 A CB -0.398 18.665 19.000 0.105 0.000 0.822 251 A HN 0.021 nan 8.150 nan 0.000 0.447 252 K N -0.273 120.135 120.400 0.014 0.000 2.025 252 K HA -0.042 4.280 4.320 0.003 0.000 0.207 252 K C 1.730 178.320 176.600 -0.017 0.000 1.049 252 K CA 1.869 58.159 56.287 0.005 0.000 0.933 252 K CB -0.765 31.736 32.500 0.002 0.000 0.714 252 K HN 0.188 nan 8.250 nan 0.000 0.438 253 V N 1.033 120.945 119.914 -0.003 0.000 2.358 253 V HA -0.210 3.912 4.120 0.003 0.000 0.246 253 V C 2.295 178.426 176.094 0.061 0.000 1.047 253 V CA 1.886 64.206 62.300 0.033 0.000 1.035 253 V CB -0.394 31.486 31.823 0.095 0.000 0.658 253 V HN 0.276 nan 8.190 nan 0.000 0.452 254 I N 0.077 120.626 120.570 -0.034 0.000 2.163 254 I HA -0.278 3.894 4.170 0.003 0.000 0.243 254 I C 2.664 178.634 176.117 -0.246 0.000 1.085 254 I CA 2.038 63.233 61.300 -0.174 0.000 1.347 254 I CB -0.446 37.294 38.000 -0.433 0.000 1.044 254 I HN 0.443 nan 8.210 nan 0.000 0.408 255 E N 1.565 121.676 120.200 -0.149 0.000 2.070 255 E HA -0.254 4.097 4.350 0.003 0.000 0.197 255 E C 2.358 178.897 176.600 -0.101 0.000 1.004 255 E CA 1.570 57.945 56.400 -0.041 0.000 0.805 255 E CB -0.143 29.636 29.700 0.131 0.000 0.744 255 E HN 0.480 nan 8.360 nan 0.000 0.451 256 L N -0.341 120.806 121.223 -0.125 0.000 2.012 256 L HA -0.183 4.158 4.340 0.003 0.000 0.210 256 L C 2.610 179.279 176.870 -0.334 0.000 1.073 256 L CA 1.369 56.068 54.840 -0.234 0.000 0.748 256 L CB -0.471 41.391 42.059 -0.328 0.000 0.891 256 L HN 0.168 nan 8.230 nan 0.000 0.431 257 F N -1.231 118.583 119.950 -0.226 0.000 2.186 257 F HA -0.199 4.329 4.527 0.002 0.000 0.299 257 F C 2.561 178.188 175.800 -0.289 0.000 1.090 257 F CA 0.809 58.669 58.000 -0.233 0.000 1.307 257 F CB -0.197 38.742 39.000 -0.102 0.000 1.019 257 F HN 0.021 nan 8.300 nan 0.000 0.489 258 M N -0.273 119.173 119.600 -0.257 0.000 2.229 258 M HA -0.159 4.322 4.480 0.003 0.000 0.264 258 M C 1.908 177.981 176.300 -0.378 0.000 1.063 258 M CA 1.581 56.536 55.300 -0.575 0.000 1.114 258 M CB -1.029 30.593 32.600 -1.629 0.000 1.387 258 M HN 0.249 nan 8.290 nan 0.000 0.420 259 E N -0.421 119.662 120.200 -0.193 0.000 2.075 259 E HA -0.050 4.302 4.350 0.003 0.000 0.190 259 E C 1.996 178.558 176.600 -0.063 0.000 0.969 259 E CA 0.669 57.079 56.400 0.017 0.000 0.815 259 E CB 0.222 29.974 29.700 0.087 0.000 0.776 259 E HN 0.483 nan 8.360 nan 0.000 0.457 260 R N 0.105 120.506 120.500 -0.166 0.000 2.307 260 R HA 0.079 4.421 4.340 0.003 0.000 0.200 260 R C 0.392 176.512 176.300 -0.300 0.000 0.893 260 R CA -0.021 55.961 56.100 -0.197 0.000 1.042 260 R CB 0.386 30.556 30.300 -0.215 0.000 1.059 260 R HN -0.111 nan 8.270 nan 0.000 0.530 261 K N 0.335 120.464 120.400 -0.453 0.000 1.751 261 K HA -0.302 4.019 4.320 0.003 0.000 0.134 261 K C 1.035 177.251 176.600 -0.639 0.000 1.167 261 K CA 2.185 57.871 56.287 -1.001 0.000 0.330 261 K CB -1.066 30.790 32.500 -1.074 0.000 0.663 261 K HN 0.020 nan 8.250 nan 0.000 0.817 262 E N 0.603 120.569 120.200 -0.389 0.000 2.209 262 E HA -0.139 4.213 4.350 0.003 0.000 0.196 262 E C 1.418 178.137 176.600 0.198 0.000 0.993 262 E CA 1.252 57.769 56.400 0.195 0.000 0.819 262 E CB 0.008 29.842 29.700 0.224 0.000 0.745 262 E HN 0.194 nan 8.360 nan 0.000 0.477 263 R N -0.269 120.218 120.500 -0.022 0.000 2.310 263 R HA 0.247 4.589 4.340 0.003 0.000 0.202 263 R C 1.585 177.801 176.300 -0.138 0.000 0.933 263 R CA 0.646 56.730 56.100 -0.027 0.000 1.054 263 R CB -0.149 30.124 30.300 -0.045 0.000 0.985 263 R HN 0.165 nan 8.270 nan 0.000 0.489 264 A N 0.121 122.729 122.820 -0.354 0.000 1.969 264 A HA -0.078 4.243 4.320 0.003 0.000 0.218 264 A C 1.746 178.995 177.584 -0.558 0.000 1.169 264 A CA 0.759 52.391 52.037 -0.675 0.000 0.635 264 A CB -0.522 17.602 19.000 -1.461 0.000 0.810 264 A HN 0.186 nan 8.150 nan 0.000 0.445 265 F N 1.029 120.830 119.950 -0.248 0.000 2.120 265 F HA -0.240 4.291 4.527 0.007 0.000 0.300 265 F C 2.483 178.247 175.800 -0.060 0.000 1.095 265 F CA 1.726 59.696 58.000 -0.050 0.000 1.249 265 F CB -0.239 38.818 39.000 0.096 0.000 0.995 265 F HN 0.526 nan 8.300 nan 0.000 0.480 266 E N 0.849 121.117 120.200 0.112 0.000 2.478 266 E HA -0.095 4.256 4.350 0.003 0.000 0.198 266 E C 1.424 178.021 176.600 -0.006 0.000 1.046 266 E CA 1.334 57.766 56.400 0.052 0.000 0.870 266 E CB -0.292 29.431 29.700 0.038 0.000 0.818 266 E HN 0.429 nan 8.360 nan 0.000 0.527 267 V N -2.362 117.517 119.914 -0.058 0.000 3.528 267 V HA 0.207 4.329 4.120 0.003 0.000 0.294 267 V C 1.793 177.838 176.094 -0.082 0.000 1.404 267 V CA -0.252 62.003 62.300 -0.076 0.000 1.065 267 V CB -0.313 31.450 31.823 -0.100 0.000 0.904 267 V HN 0.132 nan 8.190 nan 0.000 0.435 268 L N 1.950 123.126 121.223 -0.078 0.000 2.083 268 L HA -0.103 4.238 4.340 0.003 0.000 0.209 268 L C 2.889 179.731 176.870 -0.047 0.000 1.083 268 L CA 2.039 56.842 54.840 -0.063 0.000 0.752 268 L CB -0.559 41.493 42.059 -0.013 0.000 0.899 268 L HN 0.637 nan 8.230 nan 0.000 0.433 269 S N -0.319 115.360 115.700 -0.036 0.000 2.515 269 S HA -0.026 4.446 4.470 0.003 0.000 0.231 269 S C 1.889 176.463 174.600 -0.044 0.000 0.987 269 S CA 0.610 58.783 58.200 -0.045 0.000 0.936 269 S CB -0.151 63.030 63.200 -0.032 0.000 0.766 269 S HN 0.340 nan 8.310 nan 0.000 0.528 270 A N 1.013 123.809 122.820 -0.041 0.000 2.169 270 A HA 0.434 4.756 4.320 0.003 0.000 0.212 270 A C 0.843 178.405 177.584 -0.037 0.000 1.153 270 A CA -0.008 52.007 52.037 -0.037 0.000 0.756 270 A CB -0.297 18.681 19.000 -0.036 0.000 0.813 270 A HN 0.390 nan 8.150 nan 0.000 0.471 271 V N 1.786 121.675 119.914 -0.043 0.000 2.446 271 V HA 0.188 4.309 4.120 0.003 0.000 0.276 271 V C 0.063 176.138 176.094 -0.031 0.000 1.030 271 V CA 0.369 62.648 62.300 -0.035 0.000 1.033 271 V CB 0.719 32.521 31.823 -0.035 0.000 0.993 271 V HN 0.305 nan 8.190 nan 0.000 0.477 272 S N 6.699 122.386 115.700 -0.022 0.000 2.653 272 S HA 0.634 5.105 4.470 0.003 0.000 0.272 272 S C -0.440 174.154 174.600 -0.009 0.000 1.221 272 S CA -0.330 57.859 58.200 -0.018 0.000 1.149 272 S CB 0.466 63.656 63.200 -0.018 0.000 1.029 272 S HN 0.543 nan 8.310 nan 0.000 0.481 273 I N 3.398 123.965 120.570 -0.005 0.000 2.545 273 I HA 0.407 4.579 4.170 0.003 0.000 0.292 273 I C -2.482 173.638 176.117 0.006 0.000 1.040 273 I CA -2.763 58.541 61.300 0.005 0.000 1.068 273 I CB 2.218 40.227 38.000 0.015 0.000 1.251 273 I HN 0.263 nan 8.210 nan 0.000 0.424 274 P HA 0.023 nan 4.420 nan 0.000 0.265 274 P C -0.330 176.976 177.300 0.010 0.000 1.187 274 P CA 0.276 63.381 63.100 0.008 0.000 0.766 274 P CB 0.256 31.962 31.700 0.010 0.000 0.820 275 E N -1.265 118.938 120.200 0.005 0.000 2.722 275 E HA -0.191 4.160 4.350 0.003 0.000 0.265 275 E C -0.586 176.016 176.600 0.004 0.000 1.081 275 E CA 0.811 57.213 56.400 0.004 0.000 0.781 275 E CB -1.881 27.822 29.700 0.005 0.000 1.372 275 E HN 0.447 nan 8.360 nan 0.000 0.423 276 T N 0.781 115.337 114.554 0.003 0.000 2.792 276 T HA 0.424 4.775 4.350 0.003 0.000 0.280 276 T C -0.356 174.331 174.700 -0.021 0.000 0.990 276 T CA -0.548 61.554 62.100 0.005 0.000 0.960 276 T CB 1.555 70.434 68.868 0.018 0.000 0.939 276 T HN 0.069 nan 8.240 nan 0.000 0.439 277 E N 2.463 122.649 120.200 -0.023 0.000 2.266 277 E HA 0.583 4.934 4.350 0.003 0.000 0.268 277 E C -0.884 175.642 176.600 -0.124 0.000 0.879 277 E CA -0.728 55.604 56.400 -0.113 0.000 0.762 277 E CB 2.388 32.053 29.700 -0.058 0.000 1.199 277 E HN 0.484 nan 8.360 nan 0.000 0.422 278 I N 2.792 123.199 120.570 -0.273 0.000 2.447 278 I HA 0.328 4.499 4.170 0.003 0.000 0.287 278 I C -1.282 174.659 176.117 -0.293 0.000 1.023 278 I CA -0.760 60.456 61.300 -0.138 0.000 1.083 278 I CB 0.990 38.963 38.000 -0.046 0.000 1.245 278 I HN 0.449 nan 8.210 nan 0.000 0.434 279 Y N 5.950 126.280 120.300 0.050 0.000 2.364 279 Y HA 0.523 5.073 4.550 0.001 0.000 0.340 279 Y C 0.084 176.039 175.900 0.092 0.000 0.975 279 Y CA -0.693 57.438 58.100 0.052 0.000 1.089 279 Y CB 1.835 40.305 38.460 0.016 0.000 1.192 279 Y HN 0.356 nan 8.280 nan 0.000 0.454 280 I N 4.709 125.426 120.570 0.246 0.000 2.322 280 I HA 0.027 4.199 4.170 0.003 0.000 0.292 280 I C 0.889 177.119 176.117 0.188 0.000 1.060 280 I CA -0.236 61.205 61.300 0.236 0.000 1.309 280 I CB 0.952 39.085 38.000 0.221 0.000 1.415 280 I HN 0.769 nan 8.210 nan 0.000 0.492 281 M N 4.162 123.859 119.600 0.162 0.000 2.159 281 M HA -0.167 4.314 4.480 0.003 0.000 0.263 281 M C 2.064 178.425 176.300 0.102 0.000 1.063 281 M CA 1.548 56.926 55.300 0.130 0.000 1.110 281 M CB -0.923 31.753 32.600 0.128 0.000 1.374 281 M HN 0.637 nan 8.290 nan 0.000 0.411 282 E N -0.423 119.820 120.200 0.071 0.000 2.401 282 E HA -0.162 4.189 4.350 0.003 0.000 0.199 282 E C 0.401 177.025 176.600 0.040 0.000 1.023 282 E CA 0.942 57.365 56.400 0.038 0.000 0.859 282 E CB -0.307 29.390 29.700 -0.004 0.000 0.780 282 E HN 0.455 nan 8.360 nan 0.000 0.523 283 N N 0.276 119.015 118.700 0.065 0.000 2.235 283 N HA 0.163 4.904 4.740 0.003 0.000 0.231 283 N C -1.058 174.507 175.510 0.092 0.000 1.177 283 N CA -0.021 53.069 53.050 0.067 0.000 0.874 283 N CB 1.497 40.024 38.487 0.067 0.000 1.097 283 N HN -0.051 nan 8.380 nan 0.000 0.518 284 S N -0.112 115.645 115.700 0.096 0.000 2.599 284 S HA 0.232 4.703 4.470 0.003 0.000 0.287 284 S C -0.976 173.653 174.600 0.048 0.000 1.105 284 S CA -0.856 57.399 58.200 0.092 0.000 0.899 284 S CB 2.540 65.811 63.200 0.119 0.000 1.100 284 S HN 0.147 nan 8.310 nan 0.000 0.482 285 D N 0.362 120.766 120.400 0.005 0.000 2.325 285 D HA 0.260 4.902 4.640 0.003 0.000 0.251 285 D C 0.675 176.963 176.300 -0.021 0.000 1.196 285 D CA -0.332 53.673 54.000 0.009 0.000 0.866 285 D CB 0.260 41.056 40.800 -0.008 0.000 1.101 285 D HN 0.357 nan 8.370 nan 0.000 0.476 286 F N 3.635 123.537 119.950 -0.081 0.000 2.091 286 F HA -0.090 4.439 4.527 0.003 0.000 0.299 286 F C 2.140 177.874 175.800 -0.109 0.000 1.103 286 F CA 2.237 60.181 58.000 -0.093 0.000 1.228 286 F CB -0.308 38.648 39.000 -0.074 0.000 0.984 286 F HN 0.545 nan 8.300 nan 0.000 0.477 287 G N -0.705 108.127 108.800 0.054 0.000 2.440 287 G HA2 -0.326 3.635 3.960 0.003 0.000 0.218 287 G HA3 -0.326 3.635 3.960 0.003 0.000 0.218 287 G C 1.538 176.347 174.900 -0.151 0.000 1.154 287 G CA 0.864 45.946 45.100 -0.030 0.000 0.767 287 G HN 0.506 nan 8.290 nan 0.000 0.552 288 E N 0.068 120.175 120.200 -0.155 0.000 2.031 288 E HA -0.129 4.223 4.350 0.003 0.000 0.193 288 E C 2.629 179.040 176.600 -0.316 0.000 0.994 288 E CA 1.448 57.734 56.400 -0.190 0.000 0.800 288 E CB -0.140 29.462 29.700 -0.164 0.000 0.752 288 E HN 0.260 nan 8.360 nan 0.000 0.447 289 V N 1.374 121.010 119.914 -0.464 0.000 2.358 289 V HA -0.241 3.881 4.120 0.003 0.000 0.246 289 V C 2.510 178.333 176.094 -0.452 0.000 1.047 289 V CA 1.518 63.454 62.300 -0.607 0.000 1.035 289 V CB -0.577 30.841 31.823 -0.674 0.000 0.658 289 V HN 0.333 nan 8.190 nan 0.000 0.452 290 L N 0.491 121.405 121.223 -0.514 0.000 2.012 290 L HA -0.202 4.139 4.340 0.003 0.000 0.210 290 L C 2.481 179.206 176.870 -0.241 0.000 1.073 290 L CA 2.396 56.980 54.840 -0.426 0.000 0.748 290 L CB -0.788 40.973 42.059 -0.497 0.000 0.891 290 L HN 0.462 nan 8.230 nan 0.000 0.431 291 E N -0.466 119.616 120.200 -0.197 0.000 2.058 291 E HA -0.279 4.072 4.350 0.003 0.000 0.194 291 E C 2.131 178.662 176.600 -0.115 0.000 0.997 291 E CA 1.579 57.903 56.400 -0.126 0.000 0.801 291 E CB -0.037 29.605 29.700 -0.098 0.000 0.746 291 E HN 0.564 nan 8.360 nan 0.000 0.450 292 K N 0.114 120.433 120.400 -0.135 0.000 2.057 292 K HA -0.095 4.226 4.320 0.003 0.000 0.206 292 K C 2.444 178.983 176.600 -0.102 0.000 1.050 292 K CA 1.223 57.450 56.287 -0.100 0.000 0.935 292 K CB -0.246 32.202 32.500 -0.087 0.000 0.715 292 K HN -0.018 nan 8.250 nan 0.000 0.439 293 S N 1.115 116.732 115.700 -0.138 0.000 2.356 293 S HA -0.130 4.342 4.470 0.003 0.000 0.223 293 S C 1.776 176.308 174.600 -0.114 0.000 1.032 293 S CA 1.368 59.489 58.200 -0.132 0.000 1.005 293 S CB 0.020 63.131 63.200 -0.149 0.000 0.867 293 S HN 0.185 nan 8.310 nan 0.000 0.449 294 K N 0.386 120.724 120.400 -0.103 0.000 2.097 294 K HA 0.014 4.335 4.320 0.003 0.000 0.206 294 K C 2.531 179.095 176.600 -0.061 0.000 1.049 294 K CA 0.868 57.112 56.287 -0.072 0.000 0.933 294 K CB -0.102 32.360 32.500 -0.063 0.000 0.717 294 K HN 0.196 nan 8.250 nan 0.000 0.442 295 R N 0.413 120.875 120.500 -0.064 0.000 2.073 295 R HA -0.120 4.222 4.340 0.003 0.000 0.234 295 R C 2.249 178.515 176.300 -0.057 0.000 1.134 295 R CA 1.383 57.452 56.100 -0.051 0.000 0.952 295 R CB -0.466 29.805 30.300 -0.047 0.000 0.850 295 R HN 0.214 nan 8.270 nan 0.000 0.433 296 M N 0.736 120.289 119.600 -0.079 0.000 2.175 296 M HA -0.090 4.392 4.480 0.003 0.000 0.264 296 M C 2.207 178.443 176.300 -0.107 0.000 1.063 296 M CA 1.506 56.747 55.300 -0.098 0.000 1.119 296 M CB -0.315 32.201 32.600 -0.140 0.000 1.377 296 M HN -0.056 nan 8.290 nan 0.000 0.415 297 R N -0.789 119.646 120.500 -0.108 0.000 2.096 297 R HA -0.154 4.188 4.340 0.003 0.000 0.240 297 R C 1.754 178.026 176.300 -0.047 0.000 1.139 297 R CA 2.147 58.195 56.100 -0.086 0.000 0.952 297 R CB -0.466 29.796 30.300 -0.064 0.000 0.854 297 R HN 0.361 nan 8.270 nan 0.000 0.436 298 V N 0.735 120.627 119.914 -0.036 0.000 2.488 298 V HA -0.152 3.969 4.120 0.003 0.000 0.246 298 V C 2.504 178.587 176.094 -0.019 0.000 1.046 298 V CA 1.770 64.059 62.300 -0.019 0.000 1.053 298 V CB -0.642 31.173 31.823 -0.013 0.000 0.679 298 V HN 0.408 nan 8.190 nan 0.000 0.458 299 R N 0.113 120.597 120.500 -0.027 0.000 2.113 299 R HA -0.197 4.145 4.340 0.003 0.000 0.244 299 R C 2.199 178.490 176.300 -0.016 0.000 1.142 299 R CA 1.961 58.048 56.100 -0.022 0.000 0.953 299 R CB -0.257 30.026 30.300 -0.028 0.000 0.860 299 R HN 0.440 nan 8.270 nan 0.000 0.438 300 L N -0.647 120.561 121.223 -0.024 0.000 2.127 300 L HA -0.007 4.335 4.340 0.003 0.000 0.203 300 L C 2.258 179.126 176.870 -0.003 0.000 1.080 300 L CA 1.085 55.919 54.840 -0.010 0.000 0.768 300 L CB -0.133 41.917 42.059 -0.016 0.000 0.924 300 L HN 0.202 nan 8.230 nan 0.000 0.444 301 R N -0.445 120.051 120.500 -0.007 0.000 2.397 301 R HA 0.226 4.568 4.340 0.003 0.000 0.241 301 R C 0.916 177.217 176.300 0.002 0.000 0.914 301 R CA 0.414 56.514 56.100 -0.000 0.000 1.071 301 R CB 0.755 31.058 30.300 0.005 0.000 1.116 301 R HN 0.367 nan 8.270 nan 0.000 0.524 302 G N 1.556 110.357 108.800 0.001 0.000 2.575 302 G HA2 -0.355 3.606 3.960 0.003 0.000 0.267 302 G HA3 -0.355 3.606 3.960 0.003 0.000 0.267 302 G C 0.672 175.578 174.900 0.009 0.000 1.264 302 G CA -0.002 45.101 45.100 0.004 0.000 0.935 302 G HN 0.166 nan 8.290 nan 0.000 0.568 303 L N 0.508 121.739 121.223 0.013 0.000 2.127 303 L HA -0.057 4.285 4.340 0.003 0.000 0.211 303 L C 3.488 180.377 176.870 0.032 0.000 1.089 303 L CA 2.039 56.892 54.840 0.022 0.000 0.757 303 L CB -0.860 41.212 42.059 0.023 0.000 0.899 303 L HN 0.843 nan 8.230 nan 0.000 0.434 304 A N 0.451 123.286 122.820 0.024 0.000 2.024 304 A HA -0.157 4.165 4.320 0.003 0.000 0.220 304 A C 2.309 179.920 177.584 0.046 0.000 1.164 304 A CA 1.618 53.675 52.037 0.032 0.000 0.643 304 A CB -1.086 17.917 19.000 0.004 0.000 0.806 304 A HN 0.467 nan 8.150 nan 0.000 0.451 305 G N -1.113 107.706 108.800 0.032 0.000 2.625 305 G HA2 -0.118 3.844 3.960 0.003 0.000 0.214 305 G HA3 -0.118 3.844 3.960 0.003 0.000 0.214 305 G C 1.210 176.133 174.900 0.039 0.000 1.132 305 G CA 0.900 46.018 45.100 0.030 0.000 0.782 305 G HN 0.670 nan 8.290 nan 0.000 0.538 306 E N -0.707 119.522 120.200 0.048 0.000 2.476 306 E HA 0.203 4.555 4.350 0.003 0.000 0.199 306 E C 0.506 177.153 176.600 0.078 0.000 1.021 306 E CA -0.432 56.002 56.400 0.056 0.000 0.907 306 E CB 0.084 29.811 29.700 0.045 0.000 0.974 306 E HN 0.275 nan 8.360 nan 0.000 0.489 307 L N 0.866 122.146 121.223 0.095 0.000 2.426 307 L HA 0.239 4.581 4.340 0.003 0.000 0.271 307 L C 1.079 178.008 176.870 0.099 0.000 1.169 307 L CA -0.304 54.610 54.840 0.123 0.000 0.836 307 L CB 0.848 43.035 42.059 0.213 0.000 1.112 307 L HN 0.052 nan 8.230 nan 0.000 0.465 308 G N 0.139 108.977 108.800 0.062 0.000 2.509 308 G HA2 0.467 4.429 3.960 0.003 0.000 0.269 308 G HA3 0.467 4.429 3.960 0.003 0.000 0.269 308 G C 0.754 175.652 174.900 -0.003 0.000 1.416 308 G CA 0.021 45.120 45.100 -0.001 0.000 1.052 308 G HN 0.977 nan 8.290 nan 0.000 0.542 309 G N -2.141 106.624 108.800 -0.058 0.000 2.195 309 G HA2 0.037 3.998 3.960 0.003 0.000 0.246 309 G HA3 0.037 3.998 3.960 0.003 0.000 0.246 309 G C 0.469 175.384 174.900 0.026 0.000 0.984 309 G CA 1.133 46.208 45.100 -0.043 0.000 0.633 309 G HN 2.090 nan 8.290 nan 0.000 0.525 310 S N 0.000 115.725 115.700 0.041 0.000 2.498 310 S HA 0.000 4.472 4.470 0.003 0.000 0.327 310 S CA 0.000 58.243 58.200 0.071 0.000 1.107 310 S CB 0.000 63.277 63.200 0.128 0.000 0.593 310 S HN 0.000 nan 8.310 nan 0.000 0.517