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 1jrg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AELVSDKALE SAPTVGWASQ NGFTTGGAAA TSDNIYIVTN ISEFTSALSA DATA SEQUENCE GAEAKIIQIK GTIDISGGTP YTDFADQKAR SQINIPANTT VIGLGTDAKF DATA SEQUENCE INGSLIIDGT DGTNNVIIRN VYIQTPIDVE PHYEKGDGWN AEWDAMNITN DATA SEQUENCE GAHHVWIDHV TISDGNFTDD MYTTKDGETY VQHDGALDIK RGSDYVTISN DATA SEQUENCE SLIDQHDKTM LIGHXXXXXX XDKGKLHVTL FNNVFNRVTE RAPRVRYGSI DATA SEQUENCE HSFNNVFKGD AKDPVYRYQY SFGIGTSGSV LSEGNSFTIA NLSASKACKV DATA SEQUENCE VKKFNGSIFS DNGSVLNGSA VDLSGCGFSA YTSKIPYIYD VQPMTTELAQ DATA SEQUENCE SITDNAGSGK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 E N 0.033 120.210 120.200 -0.038 0.000 2.191 2 E HA 0.572 4.922 4.350 -0.001 0.000 0.278 2 E C -1.218 175.371 176.600 -0.019 0.000 0.972 2 E CA -0.478 55.906 56.400 -0.027 0.000 0.804 2 E CB 1.393 31.082 29.700 -0.018 0.000 1.110 2 E HN 0.683 nan 8.360 nan 0.000 0.394 3 L N 6.175 127.388 121.223 -0.016 0.000 2.325 3 L HA 0.205 4.544 4.340 -0.001 0.000 0.284 3 L C 0.280 177.146 176.870 -0.005 0.000 1.089 3 L CA 0.250 55.087 54.840 -0.006 0.000 0.836 3 L CB 0.853 42.909 42.059 -0.005 0.000 1.184 3 L HN 0.614 nan 8.230 nan 0.000 0.444 4 V N 0.854 120.766 119.914 -0.003 0.000 3.635 4 V HA 0.324 4.444 4.120 -0.001 0.000 0.266 4 V C 0.834 176.923 176.094 -0.009 0.000 1.316 4 V CA 0.312 62.607 62.300 -0.008 0.000 1.060 4 V CB 0.098 31.914 31.823 -0.011 0.000 0.820 4 V HN 0.708 nan 8.190 nan 0.000 0.447 5 S N 1.300 116.998 115.700 -0.004 0.000 2.452 5 S HA 0.269 4.739 4.470 -0.001 0.000 0.284 5 S C 0.717 175.317 174.600 -0.001 0.000 1.171 5 S CA -0.360 57.835 58.200 -0.007 0.000 1.064 5 S CB 0.922 64.119 63.200 -0.005 0.000 0.967 5 S HN 0.430 nan 8.310 nan 0.000 0.484 6 D N 3.541 123.938 120.400 -0.006 0.000 2.178 6 D HA -0.045 4.595 4.640 -0.001 0.000 0.201 6 D C 1.224 177.530 176.300 0.011 0.000 0.980 6 D CA 1.122 55.123 54.000 0.000 0.000 0.842 6 D CB 0.216 41.013 40.800 -0.005 0.000 0.948 6 D HN 0.534 nan 8.370 nan 0.000 0.472 7 K N 0.280 120.687 120.400 0.011 0.000 2.374 7 K HA 0.298 4.617 4.320 -0.001 0.000 0.196 7 K C 1.736 178.366 176.600 0.051 0.000 1.023 7 K CA 0.128 56.434 56.287 0.032 0.000 1.103 7 K CB 0.402 32.914 32.500 0.020 0.000 0.848 7 K HN -0.016 nan 8.250 nan 0.000 0.528 8 A N 1.808 124.652 122.820 0.039 0.000 1.927 8 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 8 A C 1.959 179.589 177.584 0.077 0.000 1.185 8 A CA 1.322 53.390 52.037 0.053 0.000 0.639 8 A CB -0.561 18.465 19.000 0.043 0.000 0.820 8 A HN 0.249 nan 8.150 nan 0.000 0.451 9 L N 0.167 121.431 121.223 0.068 0.000 2.611 9 L HA 0.073 4.413 4.340 -0.001 0.000 0.229 9 L C 0.232 177.153 176.870 0.085 0.000 1.137 9 L CA -0.267 54.617 54.840 0.073 0.000 0.901 9 L CB -0.464 41.624 42.059 0.047 0.000 1.098 9 L HN 0.580 nan 8.230 nan 0.000 0.456 10 E N 0.284 120.553 120.200 0.115 0.000 2.343 10 E HA 0.310 4.659 4.350 -0.001 0.000 0.269 10 E C 0.002 176.719 176.600 0.194 0.000 1.047 10 E CA -0.469 56.005 56.400 0.123 0.000 0.874 10 E CB 1.023 30.804 29.700 0.135 0.000 1.033 10 E HN 0.079 nan 8.360 nan 0.000 0.409 11 S N 1.224 116.973 115.700 0.080 0.000 2.719 11 S HA 0.638 5.108 4.470 -0.001 0.000 0.285 11 S C 0.335 174.764 174.600 -0.286 0.000 1.137 11 S CA -0.707 57.513 58.200 0.035 0.000 1.012 11 S CB 0.999 64.176 63.200 -0.038 0.000 1.134 11 S HN 0.772 nan 8.310 nan 0.000 0.544 12 A N 1.157 123.649 122.820 -0.546 0.000 2.448 12 A HA 0.534 4.854 4.320 -0.001 0.000 0.239 12 A C -2.375 174.781 177.584 -0.714 0.000 1.080 12 A CA -1.043 50.215 52.037 -1.298 0.000 0.779 12 A CB -1.294 17.190 19.000 -0.859 0.000 1.026 12 A HN 0.678 nan 8.150 nan 0.000 0.499 13 P HA 0.150 nan 4.420 nan 0.000 0.272 13 P C 1.031 178.227 177.300 -0.173 0.000 1.223 13 P CA 0.274 63.221 63.100 -0.255 0.000 0.784 13 P CB 0.420 32.079 31.700 -0.068 0.000 0.923 14 T N -2.289 112.208 114.554 -0.095 0.000 3.051 14 T HA -0.001 4.349 4.350 -0.001 0.000 0.269 14 T C 0.692 175.346 174.700 -0.076 0.000 1.127 14 T CA 0.388 62.478 62.100 -0.016 0.000 1.107 14 T CB -0.570 68.312 68.868 0.024 0.000 0.898 14 T HN 0.087 nan 8.240 nan 0.000 0.517 15 V N 1.942 121.787 119.914 -0.114 0.000 2.461 15 V HA 0.670 4.789 4.120 -0.001 0.000 0.275 15 V C 0.922 176.790 176.094 -0.376 0.000 1.047 15 V CA 0.299 62.463 62.300 -0.226 0.000 0.955 15 V CB 0.042 31.819 31.823 -0.076 0.000 0.988 15 V HN 0.933 nan 8.190 nan 0.000 0.471 16 G N 4.010 112.084 108.800 -1.212 0.000 2.484 16 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.685 16 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.685 16 G C -0.494 174.076 174.900 -0.550 0.000 1.294 16 G CA -0.375 44.298 45.100 -0.713 0.000 0.879 16 G HN 0.651 nan 8.290 nan 0.000 0.646 17 W N 0.832 122.151 121.300 0.033 0.000 2.465 17 W HA 0.226 4.885 4.660 -0.001 0.000 0.268 17 W C 2.676 179.310 176.519 0.192 0.000 1.242 17 W CA 1.501 58.987 57.345 0.236 0.000 1.248 17 W CB 0.063 29.725 29.460 0.336 0.000 1.118 17 W HN 0.962 nan 8.180 nan 0.000 0.587 18 A N -0.765 122.239 122.820 0.306 0.000 2.216 18 A HA -0.078 4.241 4.320 -0.001 0.000 0.214 18 A C 1.681 179.401 177.584 0.226 0.000 1.160 18 A CA 1.601 53.782 52.037 0.239 0.000 0.725 18 A CB -0.448 18.680 19.000 0.213 0.000 0.784 18 A HN 0.114 nan 8.150 nan 0.000 0.472 19 S N -0.340 115.433 115.700 0.122 0.000 2.578 19 S HA 0.166 4.636 4.470 -0.001 0.000 0.231 19 S C 0.240 174.829 174.600 -0.019 0.000 0.994 19 S CA -0.363 57.908 58.200 0.118 0.000 0.956 19 S CB 0.215 63.479 63.200 0.106 0.000 0.870 19 S HN 0.511 nan 8.310 nan 0.000 0.494 20 Q N 2.006 121.813 119.800 0.013 0.000 2.230 20 Q HA 0.281 4.621 4.340 -0.001 0.000 0.253 20 Q C 0.169 176.027 176.000 -0.237 0.000 0.919 20 Q CA -0.179 55.599 55.803 -0.041 0.000 0.908 20 Q CB 0.579 29.444 28.738 0.211 0.000 1.245 20 Q HN 0.468 nan 8.270 nan 0.000 0.437 21 N N 0.647 119.207 118.700 -0.234 0.000 2.725 21 N HA -0.251 4.488 4.740 -0.001 0.000 0.251 21 N C -0.409 174.946 175.510 -0.259 0.000 1.031 21 N CA 0.336 53.225 53.050 -0.269 0.000 0.720 21 N CB -0.654 37.615 38.487 -0.362 0.000 0.930 21 N HN 0.945 nan 8.380 nan 0.000 0.543 22 G N -0.755 107.829 108.800 -0.361 0.000 2.465 22 G HA2 0.029 3.988 3.960 -0.001 0.000 0.681 22 G HA3 0.029 3.988 3.960 -0.001 0.000 0.681 22 G C -0.796 173.857 174.900 -0.411 0.000 1.340 22 G CA -0.540 44.285 45.100 -0.459 0.000 0.884 22 G HN 0.191 nan 8.290 nan 0.000 0.650 23 F N 0.074 119.966 119.950 -0.096 0.000 2.403 23 F HA 0.666 5.193 4.527 -0.001 0.000 0.326 23 F C 1.143 176.935 175.800 -0.012 0.000 1.081 23 F CA -0.543 57.441 58.000 -0.027 0.000 1.041 23 F CB 2.367 41.342 39.000 -0.042 0.000 1.234 23 F HN 0.346 nan 8.300 nan 0.000 0.503 24 T N 0.121 114.836 114.554 0.269 0.000 2.853 24 T HA 0.200 4.550 4.350 -0.001 0.000 0.317 24 T C 0.696 175.499 174.700 0.171 0.000 1.059 24 T CA -0.474 61.758 62.100 0.220 0.000 0.954 24 T CB 0.605 69.640 68.868 0.278 0.000 0.994 24 T HN 0.789 nan 8.240 nan 0.000 0.479 25 T N -0.277 114.366 114.554 0.147 0.000 3.054 25 T HA 0.470 4.820 4.350 -0.001 0.000 0.255 25 T C 1.510 176.295 174.700 0.142 0.000 1.035 25 T CA 0.263 62.437 62.100 0.124 0.000 0.941 25 T CB -0.012 68.906 68.868 0.083 0.000 1.026 25 T HN 0.809 nan 8.240 nan 0.000 0.533 26 G N 1.495 110.387 108.800 0.152 0.000 2.622 26 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.307 26 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.307 26 G C 0.809 175.772 174.900 0.105 0.000 1.226 26 G CA 0.044 45.227 45.100 0.139 0.000 0.997 26 G HN 1.217 nan 8.290 nan 0.000 0.551 27 G N 0.075 108.938 108.800 0.105 0.000 3.523 27 G HA2 0.594 4.554 3.960 -0.001 0.000 0.270 27 G HA3 0.594 4.554 3.960 -0.001 0.000 0.270 27 G C 1.404 176.353 174.900 0.082 0.000 1.134 27 G CA 1.510 46.665 45.100 0.091 0.000 0.825 27 G HN 1.712 nan 8.290 nan 0.000 0.534 28 A N 0.386 123.254 122.820 0.081 0.000 2.131 28 A HA 0.235 4.554 4.320 -0.001 0.000 0.220 28 A C 2.316 179.928 177.584 0.047 0.000 1.158 28 A CA 1.746 53.822 52.037 0.065 0.000 0.665 28 A CB -0.051 18.987 19.000 0.063 0.000 0.795 28 A HN 0.736 nan 8.150 nan 0.000 0.460 29 A N -0.939 121.909 122.820 0.047 0.000 2.337 29 A HA 0.641 4.960 4.320 -0.001 0.000 0.227 29 A C 1.112 178.717 177.584 0.035 0.000 1.259 29 A CA 0.497 52.556 52.037 0.036 0.000 0.870 29 A CB -0.771 18.250 19.000 0.035 0.000 0.927 29 A HN 0.897 nan 8.150 nan 0.000 0.497 30 A N 0.765 123.610 122.820 0.042 0.000 2.483 30 A HA 0.480 4.799 4.320 -0.001 0.000 0.238 30 A C 0.982 178.577 177.584 0.019 0.000 1.070 30 A CA 0.564 52.626 52.037 0.040 0.000 0.770 30 A CB -0.243 18.791 19.000 0.057 0.000 1.008 30 A HN 0.757 nan 8.150 nan 0.000 0.497 31 T N -0.332 114.228 114.554 0.010 0.000 2.874 31 T HA 0.354 4.704 4.350 -0.001 0.000 0.281 31 T C 1.242 175.921 174.700 -0.034 0.000 0.994 31 T CA 0.054 62.149 62.100 -0.008 0.000 1.015 31 T CB 1.022 69.887 68.868 -0.006 0.000 1.028 31 T HN 0.492 nan 8.240 nan 0.000 0.523 32 S N 0.622 116.297 115.700 -0.041 0.000 2.402 32 S HA -0.118 4.352 4.470 -0.001 0.000 0.233 32 S C 1.373 175.903 174.600 -0.116 0.000 1.030 32 S CA 1.276 59.437 58.200 -0.066 0.000 1.003 32 S CB -0.480 62.691 63.200 -0.049 0.000 0.813 32 S HN 0.763 nan 8.310 nan 0.000 0.477 33 D N 1.217 121.554 120.400 -0.105 0.000 2.363 33 D HA 0.056 4.695 4.640 -0.001 0.000 0.220 33 D C 0.502 176.649 176.300 -0.255 0.000 0.994 33 D CA 0.431 54.343 54.000 -0.146 0.000 0.890 33 D CB -0.169 40.589 40.800 -0.070 0.000 0.906 33 D HN 0.274 nan 8.370 nan 0.000 0.530 34 N N 0.442 119.015 118.700 -0.213 0.000 2.467 34 N HA 0.191 4.931 4.740 -0.001 0.000 0.278 34 N C -0.416 174.961 175.510 -0.221 0.000 1.306 34 N CA -0.042 52.901 53.050 -0.178 0.000 0.905 34 N CB 1.438 39.970 38.487 0.075 0.000 1.236 34 N HN 0.161 nan 8.380 nan 0.000 0.509 35 I N 1.199 121.486 120.570 -0.471 0.000 2.418 35 I HA 0.340 4.510 4.170 -0.001 0.000 0.287 35 I C -0.988 174.881 176.117 -0.414 0.000 1.008 35 I CA -0.657 60.504 61.300 -0.231 0.000 1.104 35 I CB 0.930 38.859 38.000 -0.119 0.000 1.264 35 I HN -0.086 nan 8.210 nan 0.000 0.438 36 Y N 5.813 126.139 120.300 0.042 0.000 2.602 36 Y HA 0.660 5.209 4.550 -0.001 0.000 0.342 36 Y C -0.219 175.703 175.900 0.037 0.000 1.029 36 Y CA -1.093 57.034 58.100 0.045 0.000 1.080 36 Y CB 1.852 40.353 38.460 0.069 0.000 1.284 36 Y HN 0.258 nan 8.280 nan 0.000 0.485 37 I N 2.748 123.439 120.570 0.201 0.000 2.497 37 I HA 0.438 4.608 4.170 -0.001 0.000 0.284 37 I C -1.283 174.896 176.117 0.104 0.000 1.060 37 I CA -0.961 60.401 61.300 0.103 0.000 1.071 37 I CB 1.617 39.646 38.000 0.049 0.000 1.216 37 I HN 0.413 nan 8.210 nan 0.000 0.442 38 V N 2.040 121.996 119.914 0.070 0.000 2.555 38 V HA 0.597 4.717 4.120 -0.001 0.000 0.302 38 V C 0.569 176.647 176.094 -0.027 0.000 1.038 38 V CA -0.123 62.209 62.300 0.053 0.000 0.887 38 V CB 1.406 33.297 31.823 0.112 0.000 0.991 38 V HN 0.841 nan 8.190 nan 0.000 0.434 39 T N 0.073 114.617 114.554 -0.017 0.000 2.990 39 T HA 0.281 4.630 4.350 -0.001 0.000 0.250 39 T C 0.511 175.178 174.700 -0.055 0.000 1.041 39 T CA 0.545 62.613 62.100 -0.054 0.000 1.010 39 T CB -0.407 68.440 68.868 -0.035 0.000 1.003 39 T HN 0.955 nan 8.240 nan 0.000 0.499 40 N N -0.162 118.532 118.700 -0.010 0.000 2.902 40 N HA 0.417 5.157 4.740 -0.001 0.000 0.268 40 N C 0.317 175.882 175.510 0.092 0.000 1.450 40 N CA -1.096 51.962 53.050 0.013 0.000 0.819 40 N CB 0.567 39.062 38.487 0.014 0.000 1.540 40 N HN -0.092 nan 8.380 nan 0.000 0.545 41 I N 0.292 120.932 120.570 0.116 0.000 2.394 41 I HA -0.132 4.038 4.170 -0.001 0.000 0.251 41 I C 1.798 178.011 176.117 0.161 0.000 1.136 41 I CA 1.758 63.181 61.300 0.205 0.000 1.425 41 I CB -0.698 37.398 38.000 0.160 0.000 1.079 41 I HN 0.680 nan 8.210 nan 0.000 0.425 42 S N -0.323 115.431 115.700 0.090 0.000 2.355 42 S HA -0.189 4.280 4.470 -0.001 0.000 0.222 42 S C 1.925 176.563 174.600 0.062 0.000 1.031 42 S CA 1.275 59.508 58.200 0.055 0.000 0.993 42 S CB -0.870 62.350 63.200 0.032 0.000 0.859 42 S HN 0.600 nan 8.310 nan 0.000 0.453 43 E N 0.095 120.346 120.200 0.086 0.000 2.150 43 E HA -0.037 4.313 4.350 -0.001 0.000 0.193 43 E C 1.708 178.386 176.600 0.129 0.000 0.985 43 E CA 0.923 57.377 56.400 0.089 0.000 0.814 43 E CB -0.231 29.523 29.700 0.090 0.000 0.752 43 E HN 0.569 nan 8.360 nan 0.000 0.466 44 F N 1.675 121.616 119.950 -0.014 0.000 2.128 44 F HA -0.154 4.373 4.527 -0.001 0.000 0.295 44 F C 2.483 178.247 175.800 -0.060 0.000 1.100 44 F CA 1.878 59.869 58.000 -0.015 0.000 1.260 44 F CB -0.784 38.260 39.000 0.073 0.000 1.009 44 F HN -0.048 nan 8.300 nan 0.000 0.476 45 T N -2.810 111.674 114.554 -0.117 0.000 2.951 45 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 45 T C 2.298 176.882 174.700 -0.193 0.000 1.073 45 T CA 1.207 63.158 62.100 -0.248 0.000 1.134 45 T CB -0.863 67.920 68.868 -0.142 0.000 0.884 45 T HN 0.287 nan 8.240 nan 0.000 0.479 46 S N 1.585 117.214 115.700 -0.119 0.000 2.368 46 S HA 0.076 4.546 4.470 -0.001 0.000 0.224 46 S C 2.427 176.906 174.600 -0.203 0.000 1.029 46 S CA 1.053 59.191 58.200 -0.104 0.000 0.988 46 S CB -0.799 62.380 63.200 -0.034 0.000 0.838 46 S HN 0.684 nan 8.310 nan 0.000 0.462 47 A N 1.200 123.810 122.820 -0.351 0.000 1.929 47 A HA 0.196 4.515 4.320 -0.001 0.000 0.216 47 A C 2.162 179.420 177.584 -0.544 0.000 1.176 47 A CA 1.063 52.604 52.037 -0.827 0.000 0.628 47 A CB -0.670 17.664 19.000 -1.110 0.000 0.816 47 A HN 0.574 nan 8.150 nan 0.000 0.444 48 L N -0.173 120.814 121.223 -0.393 0.000 2.201 48 L HA -0.094 4.245 4.340 -0.001 0.000 0.212 48 L C 2.276 179.021 176.870 -0.209 0.000 1.105 48 L CA 0.995 55.644 54.840 -0.318 0.000 0.775 48 L CB -0.254 41.533 42.059 -0.453 0.000 0.913 48 L HN 0.252 nan 8.230 nan 0.000 0.440 49 S N 0.191 115.780 115.700 -0.186 0.000 2.595 49 S HA -0.050 4.420 4.470 -0.001 0.000 0.235 49 S C 1.981 176.542 174.600 -0.065 0.000 0.974 49 S CA 0.729 58.863 58.200 -0.110 0.000 0.942 49 S CB -0.159 62.988 63.200 -0.087 0.000 0.766 49 S HN 0.470 nan 8.310 nan 0.000 0.536 50 A N 1.135 123.917 122.820 -0.065 0.000 2.248 50 A HA 0.413 4.732 4.320 -0.001 0.000 0.210 50 A C 1.596 179.182 177.584 0.003 0.000 1.174 50 A CA 0.886 52.927 52.037 0.007 0.000 0.750 50 A CB -1.098 17.942 19.000 0.068 0.000 0.780 50 A HN 0.708 nan 8.150 nan 0.000 0.478 51 G N -1.097 107.687 108.800 -0.027 0.000 2.550 51 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.277 51 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.277 51 G C 1.095 175.990 174.900 -0.008 0.000 1.190 51 G CA 0.679 45.767 45.100 -0.021 0.000 0.971 51 G HN 1.534 nan 8.290 nan 0.000 0.559 52 A N 0.237 123.058 122.820 0.002 0.000 2.259 52 A HA 0.521 4.840 4.320 -0.001 0.000 0.208 52 A C 0.964 178.561 177.584 0.022 0.000 1.201 52 A CA 1.736 53.779 52.037 0.009 0.000 0.824 52 A CB -0.202 18.803 19.000 0.009 0.000 0.838 52 A HN 0.979 nan 8.150 nan 0.000 0.485 53 E N 0.770 120.988 120.200 0.029 0.000 2.338 53 E HA 0.474 4.824 4.350 -0.001 0.000 0.272 53 E C 0.322 176.956 176.600 0.056 0.000 1.029 53 E CA 0.173 56.599 56.400 0.042 0.000 0.872 53 E CB 0.731 30.462 29.700 0.051 0.000 1.015 53 E HN 0.368 nan 8.360 nan 0.000 0.417 54 A N 5.362 128.216 122.820 0.057 0.000 2.566 54 A HA 0.200 4.520 4.320 -0.001 0.000 0.245 54 A C -0.269 177.374 177.584 0.097 0.000 1.056 54 A CA 0.571 52.649 52.037 0.068 0.000 0.757 54 A CB -0.254 18.780 19.000 0.058 0.000 0.979 54 A HN 0.608 nan 8.150 nan 0.000 0.508 55 K N 2.148 122.618 120.400 0.117 0.000 2.498 55 K HA 0.669 4.988 4.320 -0.001 0.000 0.254 55 K C -1.630 175.077 176.600 0.178 0.000 0.933 55 K CA -0.879 55.518 56.287 0.184 0.000 0.806 55 K CB 1.603 34.227 32.500 0.207 0.000 1.301 55 K HN 0.298 nan 8.250 nan 0.000 0.432 56 I N 4.170 124.871 120.570 0.218 0.000 2.382 56 I HA 0.354 4.524 4.170 -0.001 0.000 0.285 56 I C -0.463 175.813 176.117 0.264 0.000 1.007 56 I CA -0.854 60.556 61.300 0.183 0.000 1.142 56 I CB 1.067 39.138 38.000 0.118 0.000 1.289 56 I HN 0.649 nan 8.210 nan 0.000 0.453 57 I N 6.230 126.938 120.570 0.229 0.000 2.354 57 I HA 0.292 4.461 4.170 -0.001 0.000 0.286 57 I C -0.007 176.205 176.117 0.158 0.000 1.007 57 I CA -0.599 60.849 61.300 0.246 0.000 1.167 57 I CB 1.191 39.350 38.000 0.264 0.000 1.320 57 I HN 0.431 nan 8.210 nan 0.000 0.458 58 Q N 6.220 126.095 119.800 0.125 0.000 2.303 58 Q HA 0.469 4.808 4.340 -0.001 0.000 0.257 58 Q C -0.711 175.287 176.000 -0.003 0.000 0.941 58 Q CA -0.688 55.144 55.803 0.049 0.000 0.931 58 Q CB 2.161 30.922 28.738 0.039 0.000 1.215 58 Q HN 0.473 nan 8.270 nan 0.000 0.437 59 I N 2.944 123.471 120.570 -0.072 0.000 2.352 59 I HA 0.178 4.347 4.170 -0.001 0.000 0.290 59 I C 0.062 176.078 176.117 -0.168 0.000 1.036 59 I CA -0.482 60.706 61.300 -0.186 0.000 1.336 59 I CB 0.576 38.379 38.000 -0.329 0.000 1.407 59 I HN 0.441 nan 8.210 nan 0.000 0.497 60 K N 5.437 125.743 120.400 -0.157 0.000 2.293 60 K HA 0.632 4.951 4.320 -0.001 0.000 0.267 60 K C 0.292 176.797 176.600 -0.157 0.000 1.010 60 K CA 0.258 56.469 56.287 -0.126 0.000 0.875 60 K CB 0.944 33.398 32.500 -0.078 0.000 1.106 60 K HN 0.851 nan 8.250 nan 0.000 0.450 61 G N 2.298 111.004 108.800 -0.158 0.000 2.552 61 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.265 61 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.265 61 G C -0.741 174.024 174.900 -0.224 0.000 1.234 61 G CA -0.074 44.929 45.100 -0.162 0.000 0.944 61 G HN 0.643 nan 8.290 nan 0.000 0.568 62 T N 1.749 116.188 114.554 -0.193 0.000 2.767 62 T HA 0.550 4.899 4.350 -0.001 0.000 0.288 62 T C 0.373 174.947 174.700 -0.211 0.000 0.963 62 T CA -0.263 61.709 62.100 -0.212 0.000 1.019 62 T CB 0.971 69.754 68.868 -0.143 0.000 0.923 62 T HN 0.517 nan 8.240 nan 0.000 0.468 63 I N 3.753 124.144 120.570 -0.298 0.000 2.306 63 I HA 0.219 4.388 4.170 -0.001 0.000 0.288 63 I C 0.262 176.368 176.117 -0.019 0.000 1.036 63 I CA -0.829 60.352 61.300 -0.197 0.000 1.221 63 I CB 0.916 38.699 38.000 -0.362 0.000 1.385 63 I HN 0.603 nan 8.210 nan 0.000 0.472 64 D N 7.245 127.648 120.400 0.006 0.000 2.411 64 D HA 0.163 4.803 4.640 -0.001 0.000 0.225 64 D C 1.286 177.633 176.300 0.078 0.000 1.156 64 D CA -0.401 53.620 54.000 0.036 0.000 0.874 64 D CB 0.900 41.695 40.800 -0.009 0.000 1.034 64 D HN 0.250 nan 8.370 nan 0.000 0.502 65 I N 2.640 123.297 120.570 0.144 0.000 2.335 65 I HA -0.234 3.935 4.170 -0.001 0.000 0.251 65 I C 2.124 178.317 176.117 0.127 0.000 1.129 65 I CA 0.921 62.323 61.300 0.170 0.000 1.402 65 I CB -1.470 36.643 38.000 0.188 0.000 1.069 65 I HN 0.441 nan 8.210 nan 0.000 0.424 66 S N 0.734 116.457 115.700 0.038 0.000 2.555 66 S HA 0.055 4.525 4.470 -0.001 0.000 0.230 66 S C 1.743 176.247 174.600 -0.160 0.000 0.978 66 S CA 0.550 58.614 58.200 -0.226 0.000 0.934 66 S CB -0.547 62.285 63.200 -0.613 0.000 0.766 66 S HN 0.625 nan 8.310 nan 0.000 0.533 67 G N 0.850 109.614 108.800 -0.059 0.000 2.221 67 G HA2 0.063 4.023 3.960 -0.001 0.000 0.265 67 G HA3 0.063 4.023 3.960 -0.001 0.000 0.265 67 G C 1.073 175.931 174.900 -0.071 0.000 1.041 67 G CA 0.403 45.478 45.100 -0.043 0.000 0.807 67 G HN 1.835 nan 8.290 nan 0.000 0.502 68 G N -2.467 106.278 108.800 -0.092 0.000 2.168 68 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.263 68 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.263 68 G C 0.316 175.146 174.900 -0.117 0.000 0.977 68 G CA 1.055 46.101 45.100 -0.090 0.000 0.659 68 G HN 1.709 nan 8.290 nan 0.000 0.533 69 T N 3.464 117.917 114.554 -0.169 0.000 2.809 69 T HA 0.553 4.902 4.350 -0.001 0.000 0.296 69 T C -2.147 172.364 174.700 -0.315 0.000 1.015 69 T CA -0.765 61.226 62.100 -0.181 0.000 0.954 69 T CB 2.709 71.495 68.868 -0.136 0.000 0.950 69 T HN 0.192 nan 8.240 nan 0.000 0.450 70 P HA 0.041 nan 4.420 nan 0.000 0.265 70 P C -0.764 176.377 177.300 -0.265 0.000 1.193 70 P CA -0.277 62.648 63.100 -0.292 0.000 0.765 70 P CB 0.442 32.063 31.700 -0.131 0.000 0.823 71 Y N 0.813 121.095 120.300 -0.030 0.000 2.544 71 Y HA -0.028 4.521 4.550 -0.001 0.000 0.330 71 Y C 2.396 178.296 175.900 0.001 0.000 1.136 71 Y CA 0.213 58.294 58.100 -0.032 0.000 1.417 71 Y CB 0.022 38.448 38.460 -0.056 0.000 1.229 71 Y HN 0.443 nan 8.280 nan 0.000 0.532 72 T N -1.700 112.939 114.554 0.142 0.000 2.857 72 T HA -0.068 4.281 4.350 -0.001 0.000 0.266 72 T C 0.155 174.935 174.700 0.133 0.000 1.048 72 T CA 1.458 63.619 62.100 0.103 0.000 1.139 72 T CB -0.094 68.820 68.868 0.077 0.000 0.874 72 T HN 0.775 nan 8.240 nan 0.000 0.455 73 D N -1.222 119.277 120.400 0.165 0.000 2.992 73 D HA 0.132 4.772 4.640 -0.001 0.000 0.349 73 D C 0.443 176.884 176.300 0.235 0.000 1.393 73 D CA -0.911 53.210 54.000 0.202 0.000 0.887 73 D CB -0.014 40.900 40.800 0.189 0.000 1.447 73 D HN -0.032 nan 8.370 nan 0.000 0.524 74 F N 1.343 121.385 119.950 0.152 0.000 2.069 74 F HA -0.015 4.512 4.527 -0.001 0.000 0.298 74 F C 2.375 178.275 175.800 0.167 0.000 1.113 74 F CA 3.010 61.130 58.000 0.200 0.000 1.214 74 F CB -0.512 38.593 39.000 0.175 0.000 0.978 74 F HN 0.492 nan 8.300 nan 0.000 0.474 75 A N -0.242 122.738 122.820 0.267 0.000 1.883 75 A HA -0.289 4.030 4.320 -0.001 0.000 0.217 75 A C 1.950 179.520 177.584 -0.025 0.000 1.186 75 A CA 2.216 54.326 52.037 0.121 0.000 0.624 75 A CB -1.343 17.760 19.000 0.172 0.000 0.822 75 A HN 0.539 nan 8.150 nan 0.000 0.444 76 D N -1.133 119.278 120.400 0.018 0.000 2.097 76 D HA -0.209 4.430 4.640 -0.001 0.000 0.195 76 D C 2.133 178.374 176.300 -0.098 0.000 0.989 76 D CA 1.718 55.730 54.000 0.021 0.000 0.827 76 D CB -0.269 40.599 40.800 0.113 0.000 0.966 76 D HN 0.591 nan 8.370 nan 0.000 0.456 77 Q N 0.026 119.660 119.800 -0.275 0.000 2.124 77 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 77 Q C 2.113 177.498 176.000 -1.026 0.000 0.977 77 Q CA 1.477 56.733 55.803 -0.912 0.000 0.850 77 Q CB -0.067 28.167 28.738 -0.840 0.000 0.901 77 Q HN 0.179 nan 8.270 nan 0.000 0.429 78 K N -0.630 119.313 120.400 -0.761 0.000 2.097 78 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 78 K C 1.754 178.098 176.600 -0.427 0.000 1.049 78 K CA 1.222 57.099 56.287 -0.683 0.000 0.933 78 K CB -0.163 32.134 32.500 -0.339 0.000 0.717 78 K HN 0.264 nan 8.250 nan 0.000 0.442 79 A N 0.727 123.381 122.820 -0.276 0.000 2.072 79 A HA 0.014 4.334 4.320 -0.001 0.000 0.216 79 A C 1.787 179.281 177.584 -0.150 0.000 1.156 79 A CA 0.694 52.637 52.037 -0.158 0.000 0.701 79 A CB -0.048 18.907 19.000 -0.075 0.000 0.816 79 A HN 0.273 nan 8.150 nan 0.000 0.458 80 R N -0.779 119.614 120.500 -0.177 0.000 2.287 80 R HA 0.042 4.381 4.340 -0.001 0.000 0.197 80 R C 2.039 178.282 176.300 -0.095 0.000 0.900 80 R CA 0.974 57.038 56.100 -0.061 0.000 1.052 80 R CB 0.025 30.407 30.300 0.135 0.000 1.117 80 R HN 0.567 nan 8.270 nan 0.000 0.568 81 S N 0.388 115.868 115.700 -0.367 0.000 2.528 81 S HA 0.063 4.533 4.470 -0.001 0.000 0.219 81 S C 0.641 175.046 174.600 -0.325 0.000 0.985 81 S CA 0.001 57.976 58.200 -0.374 0.000 0.914 81 S CB 0.295 63.004 63.200 -0.818 0.000 0.776 81 S HN 0.012 nan 8.310 nan 0.000 0.526 82 Q N 2.175 121.768 119.800 -0.345 0.000 2.390 82 Q HA 0.390 4.730 4.340 -0.001 0.000 0.249 82 Q C -0.786 175.126 176.000 -0.146 0.000 0.996 82 Q CA -0.157 55.511 55.803 -0.226 0.000 0.899 82 Q CB 0.889 29.500 28.738 -0.212 0.000 1.216 82 Q HN 0.405 nan 8.270 nan 0.000 0.465 83 I N 2.572 123.071 120.570 -0.119 0.000 2.307 83 I HA 0.211 4.381 4.170 -0.001 0.000 0.289 83 I C 0.289 176.322 176.117 -0.141 0.000 1.021 83 I CA -0.687 60.534 61.300 -0.131 0.000 1.224 83 I CB 0.378 38.321 38.000 -0.095 0.000 1.376 83 I HN 0.234 nan 8.210 nan 0.000 0.470 84 N N 6.577 125.191 118.700 -0.144 0.000 2.497 84 N HA 0.264 5.004 4.740 -0.001 0.000 0.271 84 N C -0.269 175.150 175.510 -0.151 0.000 1.142 84 N CA -0.285 52.693 53.050 -0.119 0.000 0.965 84 N CB 1.854 40.285 38.487 -0.094 0.000 1.077 84 N HN 0.346 nan 8.380 nan 0.000 0.462 85 I N 4.508 125.014 120.570 -0.107 0.000 2.315 85 I HA 0.312 4.482 4.170 -0.001 0.000 0.291 85 I C -1.711 174.367 176.117 -0.065 0.000 1.006 85 I CA -2.307 58.936 61.300 -0.095 0.000 1.265 85 I CB 0.855 38.832 38.000 -0.038 0.000 1.387 85 I HN 0.211 nan 8.210 nan 0.000 0.475 86 P HA 0.267 nan 4.420 nan 0.000 0.293 86 P C -0.474 176.816 177.300 -0.018 0.000 1.304 86 P CA -0.476 62.598 63.100 -0.044 0.000 0.767 86 P CB 0.887 32.555 31.700 -0.053 0.000 1.247 87 A N 0.322 123.135 122.820 -0.012 0.000 2.466 87 A HA 0.109 4.428 4.320 -0.001 0.000 0.238 87 A C 0.618 178.212 177.584 0.016 0.000 1.074 87 A CA -0.074 51.961 52.037 -0.003 0.000 0.774 87 A CB -1.176 17.820 19.000 -0.006 0.000 1.015 87 A HN 0.731 nan 8.150 nan 0.000 0.498 88 N N -0.007 118.710 118.700 0.029 0.000 2.705 88 N HA -0.132 4.607 4.740 -0.001 0.000 0.255 88 N C -0.570 174.977 175.510 0.062 0.000 1.008 88 N CA 1.582 54.661 53.050 0.049 0.000 0.742 88 N CB -1.534 36.978 38.487 0.043 0.000 0.906 88 N HN 0.695 nan 8.380 nan 0.000 0.541 89 T N 0.335 114.929 114.554 0.067 0.000 2.841 89 T HA 0.499 4.848 4.350 -0.001 0.000 0.283 89 T C 0.213 174.973 174.700 0.100 0.000 1.000 89 T CA -0.324 61.823 62.100 0.079 0.000 0.977 89 T CB 2.286 71.186 68.868 0.054 0.000 0.979 89 T HN 0.023 nan 8.240 nan 0.000 0.446 90 T N 2.494 117.117 114.554 0.114 0.000 2.815 90 T HA 0.478 4.828 4.350 -0.001 0.000 0.289 90 T C -0.455 174.318 174.700 0.122 0.000 1.000 90 T CA -0.462 61.707 62.100 0.114 0.000 0.958 90 T CB 0.916 69.854 68.868 0.116 0.000 0.944 90 T HN 0.345 nan 8.240 nan 0.000 0.442 91 V N 5.727 125.708 119.914 0.111 0.000 2.328 91 V HA 0.505 4.625 4.120 -0.001 0.000 0.278 91 V C -0.375 175.762 176.094 0.071 0.000 1.021 91 V CA -0.749 61.634 62.300 0.138 0.000 0.838 91 V CB 1.177 33.113 31.823 0.187 0.000 0.999 91 V HN 0.698 nan 8.190 nan 0.000 0.447 92 I N 4.358 124.959 120.570 0.052 0.000 2.466 92 I HA 0.647 4.817 4.170 -0.001 0.000 0.289 92 I C 0.500 176.607 176.117 -0.017 0.000 1.026 92 I CA -0.082 61.220 61.300 0.004 0.000 1.078 92 I CB 1.704 39.707 38.000 0.005 0.000 1.249 92 I HN 0.660 nan 8.210 nan 0.000 0.429 93 G N 7.505 116.280 108.800 -0.042 0.000 2.415 93 G HA2 0.493 4.452 3.960 -0.001 0.000 0.269 93 G HA3 0.493 4.452 3.960 -0.001 0.000 0.269 93 G C -0.518 174.340 174.900 -0.070 0.000 1.209 93 G CA -0.537 44.518 45.100 -0.075 0.000 0.835 93 G HN 0.598 nan 8.290 nan 0.000 0.534 94 L N 1.798 122.974 121.223 -0.078 0.000 2.357 94 L HA 0.584 4.924 4.340 -0.001 0.000 0.273 94 L C 1.335 178.163 176.870 -0.071 0.000 1.080 94 L CA 0.312 55.113 54.840 -0.065 0.000 0.803 94 L CB 1.000 43.025 42.059 -0.057 0.000 1.174 94 L HN 1.007 nan 8.230 nan 0.000 0.443 95 G N 1.902 110.665 108.800 -0.062 0.000 2.575 95 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.267 95 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.267 95 G C 0.491 175.353 174.900 -0.065 0.000 1.264 95 G CA 0.265 45.328 45.100 -0.061 0.000 0.935 95 G HN 0.840 nan 8.290 nan 0.000 0.568 96 T N -2.941 111.577 114.554 -0.061 0.000 3.044 96 T HA 0.396 4.745 4.350 -0.001 0.000 0.260 96 T C 0.872 175.535 174.700 -0.061 0.000 1.019 96 T CA 1.171 63.239 62.100 -0.054 0.000 0.921 96 T CB 0.376 69.217 68.868 -0.046 0.000 1.053 96 T HN 0.976 nan 8.240 nan 0.000 0.533 97 D N 1.016 121.368 120.400 -0.080 0.000 2.535 97 D HA 0.349 4.989 4.640 -0.001 0.000 0.229 97 D C 0.414 176.634 176.300 -0.134 0.000 1.238 97 D CA -0.554 53.382 54.000 -0.107 0.000 0.824 97 D CB -0.072 40.664 40.800 -0.106 0.000 1.045 97 D HN 0.437 nan 8.370 nan 0.000 0.500 98 A N 1.125 123.868 122.820 -0.128 0.000 2.450 98 A HA 0.520 4.840 4.320 -0.001 0.000 0.255 98 A C 0.288 177.753 177.584 -0.197 0.000 1.096 98 A CA -0.065 51.858 52.037 -0.191 0.000 0.778 98 A CB 0.172 19.066 19.000 -0.177 0.000 1.031 98 A HN 0.431 nan 8.150 nan 0.000 0.494 99 K N 0.995 121.201 120.400 -0.323 0.000 2.607 99 K HA 0.730 5.049 4.320 -0.001 0.000 0.287 99 K C -1.619 174.721 176.600 -0.433 0.000 0.996 99 K CA -0.668 55.477 56.287 -0.235 0.000 0.876 99 K CB 0.897 33.340 32.500 -0.096 0.000 1.496 99 K HN 0.255 nan 8.250 nan 0.000 0.415 100 F N 1.218 121.180 119.950 0.020 0.000 2.520 100 F HA 0.637 5.163 4.527 -0.001 0.000 0.322 100 F C -0.162 175.673 175.800 0.059 0.000 1.103 100 F CA -0.737 57.264 58.000 0.001 0.000 0.926 100 F CB 1.862 40.853 39.000 -0.014 0.000 1.154 100 F HN 0.613 nan 8.300 nan 0.000 0.453 101 I N -0.700 120.008 120.570 0.230 0.000 3.074 101 I HA 0.568 4.737 4.170 -0.001 0.000 0.310 101 I C -0.355 175.867 176.117 0.175 0.000 1.153 101 I CA -1.137 60.271 61.300 0.180 0.000 0.993 101 I CB 2.130 40.196 38.000 0.109 0.000 1.237 101 I HN 0.581 nan 8.210 nan 0.000 0.443 102 N N 1.659 120.464 118.700 0.176 0.000 2.747 102 N HA -0.133 4.606 4.740 -0.001 0.000 0.249 102 N C -0.170 175.467 175.510 0.213 0.000 1.107 102 N CA 1.246 54.426 53.050 0.216 0.000 0.707 102 N CB -1.265 37.331 38.487 0.183 0.000 1.054 102 N HN 1.257 nan 8.380 nan 0.000 0.555 103 G N -2.148 106.724 108.800 0.119 0.000 2.488 103 G HA2 0.616 4.575 3.960 -0.001 0.000 0.301 103 G HA3 0.616 4.575 3.960 -0.001 0.000 0.301 103 G C -1.598 173.295 174.900 -0.011 0.000 1.339 103 G CA -0.134 44.970 45.100 0.007 0.000 0.803 103 G HN 0.113 nan 8.290 nan 0.000 0.482 104 S N -0.674 114.983 115.700 -0.071 0.000 2.526 104 S HA 0.684 5.153 4.470 -0.001 0.000 0.293 104 S C -0.649 173.892 174.600 -0.099 0.000 1.092 104 S CA -0.599 57.569 58.200 -0.054 0.000 0.980 104 S CB 1.665 64.868 63.200 0.006 0.000 1.048 104 S HN 0.566 nan 8.310 nan 0.000 0.483 105 L N 3.181 124.331 121.223 -0.122 0.000 2.272 105 L HA 0.527 4.867 4.340 -0.001 0.000 0.289 105 L C -0.914 175.909 176.870 -0.078 0.000 1.032 105 L CA -0.670 54.085 54.840 -0.141 0.000 0.810 105 L CB 0.656 42.584 42.059 -0.219 0.000 1.205 105 L HN 0.437 nan 8.230 nan 0.000 0.422 106 I N 5.148 125.679 120.570 -0.066 0.000 2.389 106 I HA 0.326 4.496 4.170 -0.001 0.000 0.288 106 I C -0.077 176.019 176.117 -0.035 0.000 0.999 106 I CA -0.541 60.736 61.300 -0.038 0.000 1.129 106 I CB 1.968 39.952 38.000 -0.027 0.000 1.288 106 I HN 0.383 nan 8.210 nan 0.000 0.444 107 I N 4.979 125.540 120.570 -0.016 0.000 2.310 107 I HA 0.239 4.409 4.170 -0.001 0.000 0.287 107 I C 0.093 176.210 176.117 0.001 0.000 1.073 107 I CA -0.187 61.109 61.300 -0.007 0.000 1.216 107 I CB 0.472 38.477 38.000 0.010 0.000 1.415 107 I HN 0.444 nan 8.210 nan 0.000 0.480 108 D N 4.738 125.134 120.400 -0.006 0.000 2.329 108 D HA 0.304 4.943 4.640 -0.001 0.000 0.232 108 D C 1.087 177.391 176.300 0.007 0.000 1.088 108 D CA -0.251 53.750 54.000 0.002 0.000 0.835 108 D CB 2.145 42.942 40.800 -0.004 0.000 1.078 108 D HN 0.660 nan 8.370 nan 0.000 0.495 109 G N 2.545 111.358 108.800 0.021 0.000 3.210 109 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.220 109 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.220 109 G C 1.282 176.203 174.900 0.034 0.000 1.200 109 G CA 0.122 45.241 45.100 0.031 0.000 0.834 109 G HN 0.472 nan 8.290 nan 0.000 0.524 110 T N 1.300 115.868 114.554 0.022 0.000 2.821 110 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 110 T C 1.905 176.617 174.700 0.019 0.000 1.046 110 T CA 1.688 63.801 62.100 0.021 0.000 1.139 110 T CB -0.132 68.744 68.868 0.013 0.000 0.871 110 T HN 0.627 nan 8.240 nan 0.000 0.454 111 D N -0.200 120.207 120.400 0.012 0.000 2.325 111 D HA 0.299 4.939 4.640 -0.001 0.000 0.225 111 D C 1.273 177.583 176.300 0.017 0.000 1.096 111 D CA 0.514 54.520 54.000 0.010 0.000 0.844 111 D CB -0.551 40.248 40.800 -0.001 0.000 0.925 111 D HN 0.394 nan 8.370 nan 0.000 0.513 112 G N -0.467 108.350 108.800 0.027 0.000 2.157 112 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.239 112 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.239 112 G C 0.415 175.319 174.900 0.008 0.000 0.982 112 G CA 0.043 45.166 45.100 0.039 0.000 0.650 112 G HN 0.406 nan 8.290 nan 0.000 0.527 113 T N 1.096 115.646 114.554 -0.007 0.000 2.891 113 T HA 0.404 4.753 4.350 -0.001 0.000 0.296 113 T C 0.459 175.104 174.700 -0.091 0.000 1.025 113 T CA 1.252 63.333 62.100 -0.032 0.000 1.149 113 T CB 0.343 69.199 68.868 -0.020 0.000 1.007 113 T HN 1.340 nan 8.240 nan 0.000 0.528 114 N N 1.204 119.834 118.700 -0.118 0.000 3.127 114 N HA 0.380 5.120 4.740 -0.001 0.000 0.239 114 N C -1.041 174.427 175.510 -0.070 0.000 1.407 114 N CA -1.012 51.902 53.050 -0.228 0.000 0.891 114 N CB 0.590 38.691 38.487 -0.643 0.000 1.447 114 N HN 0.356 nan 8.380 nan 0.000 0.507 115 N N -0.992 117.717 118.700 0.014 0.000 2.725 115 N HA -0.134 4.605 4.740 -0.001 0.000 0.256 115 N C -1.944 173.625 175.510 0.098 0.000 1.087 115 N CA 0.657 53.758 53.050 0.085 0.000 0.690 115 N CB -0.771 37.737 38.487 0.036 0.000 0.891 115 N HN 0.548 nan 8.380 nan 0.000 0.553 116 V N 2.912 122.902 119.914 0.127 0.000 2.656 116 V HA 0.621 4.741 4.120 -0.001 0.000 0.307 116 V C 0.533 176.725 176.094 0.163 0.000 1.051 116 V CA -0.656 61.714 62.300 0.116 0.000 0.893 116 V CB 1.962 33.830 31.823 0.074 0.000 0.999 116 V HN 0.271 nan 8.190 nan 0.000 0.426 117 I N 5.494 126.151 120.570 0.146 0.000 2.447 117 I HA 0.475 4.645 4.170 -0.001 0.000 0.287 117 I C -1.135 174.995 176.117 0.022 0.000 1.023 117 I CA -0.508 60.872 61.300 0.133 0.000 1.083 117 I CB 1.870 40.000 38.000 0.216 0.000 1.245 117 I HN 0.315 nan 8.210 nan 0.000 0.434 118 I N 6.567 127.098 120.570 -0.064 0.000 2.362 118 I HA 0.524 4.694 4.170 -0.001 0.000 0.289 118 I C -0.180 175.827 176.117 -0.183 0.000 0.994 118 I CA -0.453 60.805 61.300 -0.070 0.000 1.158 118 I CB 1.409 39.378 38.000 -0.052 0.000 1.315 118 I HN 0.637 nan 8.210 nan 0.000 0.451 119 R N 4.302 124.719 120.500 -0.139 0.000 2.668 119 R HA 0.300 4.639 4.340 -0.001 0.000 0.272 119 R C -0.139 176.104 176.300 -0.096 0.000 1.019 119 R CA -0.618 55.363 56.100 -0.198 0.000 0.894 119 R CB 1.192 31.315 30.300 -0.294 0.000 1.228 119 R HN 0.598 nan 8.270 nan 0.000 0.460 120 N N 0.859 119.512 118.700 -0.078 0.000 2.727 120 N HA -0.180 4.559 4.740 -0.001 0.000 0.249 120 N C -1.411 174.084 175.510 -0.024 0.000 1.048 120 N CA 1.325 54.348 53.050 -0.045 0.000 0.714 120 N CB -0.620 37.819 38.487 -0.080 0.000 0.959 120 N HN 0.332 nan 8.380 nan 0.000 0.544 121 V N -2.501 117.416 119.914 0.005 0.000 2.876 121 V HA 0.620 4.740 4.120 -0.001 0.000 0.312 121 V C -0.353 175.802 176.094 0.101 0.000 1.085 121 V CA -1.207 61.124 62.300 0.051 0.000 0.945 121 V CB 1.830 33.735 31.823 0.136 0.000 1.017 121 V HN 0.159 nan 8.190 nan 0.000 0.428 122 Y N 4.623 124.913 120.300 -0.016 0.000 2.326 122 Y HA 0.731 5.281 4.550 -0.001 0.000 0.337 122 Y C -0.386 175.548 175.900 0.057 0.000 1.023 122 Y CA -1.029 57.067 58.100 -0.006 0.000 1.143 122 Y CB 1.362 39.801 38.460 -0.035 0.000 1.183 122 Y HN 0.622 nan 8.280 nan 0.000 0.485 123 I N 6.983 127.584 120.570 0.051 0.000 2.359 123 I HA 0.182 4.352 4.170 -0.001 0.000 0.284 123 I C -0.365 175.795 176.117 0.072 0.000 1.018 123 I CA -0.575 60.812 61.300 0.145 0.000 1.173 123 I CB 1.140 39.156 38.000 0.028 0.000 1.326 123 I HN 0.693 nan 8.210 nan 0.000 0.462 124 Q N 5.083 125.063 119.800 0.299 0.000 2.295 124 Q HA 0.219 4.559 4.340 -0.001 0.000 0.259 124 Q C 0.112 176.215 176.000 0.171 0.000 0.976 124 Q CA -0.423 55.552 55.803 0.286 0.000 0.923 124 Q CB 0.901 29.858 28.738 0.364 0.000 1.185 124 Q HN 0.761 nan 8.270 nan 0.000 0.410 125 T N 3.581 118.190 114.554 0.091 0.000 2.905 125 T HA 0.137 4.487 4.350 -0.001 0.000 0.299 125 T C -2.148 172.710 174.700 0.263 0.000 1.024 125 T CA -1.203 60.958 62.100 0.103 0.000 1.151 125 T CB 0.209 69.060 68.868 -0.027 0.000 0.987 125 T HN 0.472 nan 8.240 nan 0.000 0.535 126 P HA 0.343 nan 4.420 nan 0.000 0.274 126 P C -0.447 177.066 177.300 0.355 0.000 1.231 126 P CA -0.581 62.677 63.100 0.264 0.000 0.790 126 P CB 0.740 32.545 31.700 0.174 0.000 0.951 127 I N 2.050 122.771 120.570 0.251 0.000 2.312 127 I HA 0.131 4.300 4.170 -0.001 0.000 0.290 127 I C 0.681 176.895 176.117 0.162 0.000 1.008 127 I CA -0.530 60.862 61.300 0.153 0.000 1.226 127 I CB 0.871 38.841 38.000 -0.049 0.000 1.371 127 I HN 0.245 nan 8.210 nan 0.000 0.468 128 D N 6.393 126.908 120.400 0.192 0.000 2.342 128 D HA 0.023 4.662 4.640 -0.001 0.000 0.260 128 D C 1.217 177.599 176.300 0.137 0.000 1.278 128 D CA -0.220 53.935 54.000 0.258 0.000 0.910 128 D CB 1.379 42.328 40.800 0.249 0.000 1.079 128 D HN 0.400 nan 8.370 nan 0.000 0.496 129 V N 1.911 121.931 119.914 0.176 0.000 2.720 129 V HA -0.057 4.063 4.120 -0.001 0.000 0.256 129 V C 0.841 177.043 176.094 0.180 0.000 1.082 129 V CA 1.310 63.702 62.300 0.154 0.000 1.101 129 V CB -0.597 31.333 31.823 0.180 0.000 0.693 129 V HN 0.618 nan 8.190 nan 0.000 0.479 130 E N 0.958 121.297 120.200 0.231 0.000 3.132 130 E HA 0.404 4.753 4.350 -0.001 0.000 0.241 130 E C -2.877 173.878 176.600 0.259 0.000 1.196 130 E CA -2.107 54.448 56.400 0.257 0.000 0.869 130 E CB 1.386 31.263 29.700 0.296 0.000 1.387 130 E HN 0.387 nan 8.360 nan 0.000 0.393 131 P HA 0.013 nan 4.420 nan 0.000 0.272 131 P C -0.988 176.517 177.300 0.341 0.000 1.223 131 P CA 0.004 63.167 63.100 0.105 0.000 0.784 131 P CB 0.376 31.916 31.700 -0.266 0.000 0.923 132 H N 1.104 120.261 119.070 0.145 0.000 2.473 132 H HA 0.237 4.792 4.556 -0.001 0.000 0.327 132 H C -0.892 174.508 175.328 0.119 0.000 1.105 132 H CA -0.758 55.366 56.048 0.127 0.000 1.280 132 H CB -0.033 29.694 29.762 -0.059 0.000 1.450 132 H HN 0.376 nan 8.280 nan 0.000 0.492 133 Y N 2.882 123.154 120.300 -0.048 0.000 2.496 133 Y HA 0.075 4.624 4.550 -0.001 0.000 0.334 133 Y C 0.154 175.875 175.900 -0.298 0.000 1.080 133 Y CA -0.032 57.776 58.100 -0.485 0.000 1.355 133 Y CB 0.392 38.446 38.460 -0.676 0.000 1.193 133 Y HN 0.616 nan 8.280 nan 0.000 0.523 134 E N 3.936 123.646 120.200 -0.818 0.000 2.314 134 E HA 0.155 4.505 4.350 -0.001 0.000 0.262 134 E C -0.101 176.158 176.600 -0.568 0.000 1.093 134 E CA -0.249 55.836 56.400 -0.526 0.000 0.908 134 E CB 0.523 29.971 29.700 -0.421 0.000 1.091 134 E HN 0.619 nan 8.360 nan 0.000 0.425 135 K N 1.006 121.244 120.400 -0.271 0.000 1.893 135 K HA 0.009 4.328 4.320 -0.001 0.000 0.231 135 K C 1.146 177.631 176.600 -0.192 0.000 1.196 135 K CA 0.911 57.099 56.287 -0.165 0.000 1.339 135 K CB -2.021 30.419 32.500 -0.101 0.000 0.907 135 K HN 0.761 nan 8.250 nan 0.000 0.351 136 G N 1.365 110.058 108.800 -0.178 0.000 2.216 136 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.269 136 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.269 136 G C -0.146 174.616 174.900 -0.229 0.000 0.981 136 G CA 0.725 45.772 45.100 -0.090 0.000 0.658 136 G HN 1.252 nan 8.290 nan 0.000 0.539 137 D N -0.679 119.473 120.400 -0.413 0.000 2.446 137 D HA 0.570 5.209 4.640 -0.001 0.000 0.251 137 D C 0.971 176.991 176.300 -0.466 0.000 1.137 137 D CA 0.287 54.086 54.000 -0.334 0.000 0.890 137 D CB 0.795 41.473 40.800 -0.203 0.000 1.071 137 D HN 1.175 nan 8.370 nan 0.000 0.528 138 G N 0.886 109.427 108.800 -0.431 0.000 2.750 138 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.333 138 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.333 138 G C -0.675 173.872 174.900 -0.589 0.000 1.363 138 G CA -0.522 44.360 45.100 -0.364 0.000 0.919 138 G HN 0.458 nan 8.290 nan 0.000 0.559 139 W N -0.353 120.841 121.300 -0.176 0.000 2.438 139 W HA 0.584 5.243 4.660 -0.001 0.000 0.324 139 W C 0.370 176.690 176.519 -0.332 0.000 1.119 139 W CA -0.576 56.641 57.345 -0.214 0.000 1.221 139 W CB 1.121 30.504 29.460 -0.129 0.000 1.253 139 W HN 0.605 nan 8.180 nan 0.000 0.555 140 N N 1.426 119.953 118.700 -0.288 0.000 2.446 140 N HA 0.594 5.333 4.740 -0.001 0.000 0.265 140 N C -0.746 174.538 175.510 -0.376 0.000 0.975 140 N CA -0.326 52.431 53.050 -0.488 0.000 0.928 140 N CB 0.926 38.827 38.487 -0.977 0.000 1.160 140 N HN 0.481 nan 8.380 nan 0.000 0.495 141 A N 2.122 124.854 122.820 -0.147 0.000 2.340 141 A HA 0.268 4.588 4.320 -0.001 0.000 0.268 141 A C 0.909 178.493 177.584 0.001 0.000 1.100 141 A CA -0.220 51.798 52.037 -0.033 0.000 0.803 141 A CB 0.671 19.689 19.000 0.030 0.000 1.043 141 A HN 0.840 nan 8.150 nan 0.000 0.488 142 E N 0.578 120.728 120.200 -0.083 0.000 2.372 142 E HA 0.116 4.466 4.350 -0.001 0.000 0.201 142 E C -0.592 175.656 176.600 -0.586 0.000 0.938 142 E CA 0.087 56.249 56.400 -0.398 0.000 0.944 142 E CB 0.098 29.401 29.700 -0.661 0.000 0.937 142 E HN 0.723 nan 8.360 nan 0.000 0.495 143 W N 1.439 122.791 121.300 0.087 0.000 2.496 143 W HA 0.447 5.106 4.660 -0.001 0.000 0.327 143 W C 0.274 176.825 176.519 0.054 0.000 1.086 143 W CA -1.093 56.272 57.345 0.034 0.000 1.222 143 W CB 0.723 30.167 29.460 -0.027 0.000 1.304 143 W HN -0.164 nan 8.180 nan 0.000 0.547 144 D N 0.159 120.720 120.400 0.269 0.000 2.433 144 D HA 0.391 5.031 4.640 -0.001 0.000 0.255 144 D C 0.705 177.068 176.300 0.105 0.000 1.226 144 D CA 0.101 54.183 54.000 0.137 0.000 1.015 144 D CB 1.770 42.622 40.800 0.087 0.000 1.091 144 D HN 0.397 nan 8.370 nan 0.000 0.527 145 A N 0.299 123.131 122.820 0.020 0.000 1.944 145 A HA 0.232 4.552 4.320 -0.001 0.000 0.207 145 A C 0.668 178.230 177.584 -0.036 0.000 1.265 145 A CA 0.380 52.407 52.037 -0.016 0.000 0.712 145 A CB 0.242 19.191 19.000 -0.086 0.000 0.915 145 A HN 0.512 nan 8.150 nan 0.000 0.470 146 M N 0.255 119.833 119.600 -0.037 0.000 2.277 146 M HA 0.317 4.796 4.480 -0.001 0.000 0.282 146 M C -2.115 174.175 176.300 -0.016 0.000 1.074 146 M CA -0.233 55.044 55.300 -0.039 0.000 0.954 146 M CB 1.866 34.432 32.600 -0.057 0.000 1.672 146 M HN 0.410 nan 8.290 nan 0.000 0.471 147 N N 5.159 123.855 118.700 -0.006 0.000 2.346 147 N HA 0.484 5.224 4.740 -0.001 0.000 0.289 147 N C -1.625 173.888 175.510 0.006 0.000 1.027 147 N CA -0.664 52.389 53.050 0.004 0.000 0.864 147 N CB 1.416 39.911 38.487 0.014 0.000 1.370 147 N HN 0.532 nan 8.380 nan 0.000 0.481 148 I N 2.630 123.209 120.570 0.015 0.000 2.312 148 I HA 0.303 4.472 4.170 -0.001 0.000 0.290 148 I C 0.589 176.721 176.117 0.026 0.000 1.008 148 I CA -0.228 61.087 61.300 0.025 0.000 1.226 148 I CB 0.402 38.425 38.000 0.040 0.000 1.371 148 I HN 0.503 nan 8.210 nan 0.000 0.468 149 T N 4.671 119.240 114.554 0.025 0.000 2.865 149 T HA 0.388 4.738 4.350 -0.001 0.000 0.294 149 T C -0.401 174.317 174.700 0.031 0.000 1.119 149 T CA -0.495 61.620 62.100 0.024 0.000 1.007 149 T CB 0.901 69.777 68.868 0.014 0.000 1.225 149 T HN 0.635 nan 8.240 nan 0.000 0.515 150 N N 1.357 120.074 118.700 0.030 0.000 2.650 150 N HA -0.198 4.542 4.740 -0.001 0.000 0.272 150 N C 0.908 176.451 175.510 0.056 0.000 1.058 150 N CA 1.615 54.686 53.050 0.035 0.000 0.765 150 N CB -1.472 37.032 38.487 0.027 0.000 0.902 150 N HN 1.416 nan 8.380 nan 0.000 0.551 151 G N -1.601 107.241 108.800 0.070 0.000 2.175 151 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.265 151 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.265 151 G C 0.390 175.401 174.900 0.185 0.000 0.979 151 G CA 0.970 46.143 45.100 0.121 0.000 0.663 151 G HN 1.355 nan 8.290 nan 0.000 0.533 152 A N 0.700 123.590 122.820 0.116 0.000 2.484 152 A HA 0.580 4.900 4.320 -0.001 0.000 0.268 152 A C 0.459 178.133 177.584 0.150 0.000 1.114 152 A CA 0.835 52.920 52.037 0.080 0.000 0.780 152 A CB -0.282 18.744 19.000 0.044 0.000 1.061 152 A HN 1.576 nan 8.150 nan 0.000 0.505 153 H N -0.937 118.242 119.070 0.182 0.000 2.731 153 H HA 0.685 5.241 4.556 -0.001 0.000 0.368 153 H C -0.430 175.099 175.328 0.335 0.000 1.168 153 H CA -0.932 55.265 56.048 0.248 0.000 1.181 153 H CB 0.406 30.385 29.762 0.361 0.000 1.743 153 H HN 0.787 nan 8.280 nan 0.000 0.547 154 H N -1.127 118.178 119.070 0.392 0.000 2.935 154 H HA 0.000 4.556 4.556 -0.001 0.000 0.341 154 H C -1.479 173.972 175.328 0.205 0.000 1.161 154 H CA 0.663 56.886 56.048 0.291 0.000 1.135 154 H CB -1.528 28.372 29.762 0.231 0.000 1.605 154 H HN 0.552 nan 8.280 nan 0.000 0.409 155 V N 1.607 121.687 119.914 0.277 0.000 2.588 155 V HA 0.367 4.486 4.120 -0.001 0.000 0.304 155 V C -0.454 175.831 176.094 0.319 0.000 1.042 155 V CA -0.769 61.678 62.300 0.245 0.000 0.877 155 V CB 1.902 33.822 31.823 0.162 0.000 0.996 155 V HN 0.547 nan 8.190 nan 0.000 0.425 156 W N 7.095 128.446 121.300 0.086 0.000 2.475 156 W HA 0.729 5.389 4.660 -0.001 0.000 0.320 156 W C -1.449 175.085 176.519 0.024 0.000 1.022 156 W CA -1.284 56.095 57.345 0.056 0.000 1.240 156 W CB 1.281 30.785 29.460 0.073 0.000 1.328 156 W HN 0.313 nan 8.180 nan 0.000 0.439 157 I N 5.783 126.284 120.570 -0.115 0.000 2.330 157 I HA 0.235 4.405 4.170 -0.001 0.000 0.289 157 I C -0.509 175.295 176.117 -0.522 0.000 1.001 157 I CA -0.706 60.416 61.300 -0.298 0.000 1.193 157 I CB 0.827 38.745 38.000 -0.136 0.000 1.345 157 I HN 0.410 nan 8.210 nan 0.000 0.461 158 D N 4.135 124.103 120.400 -0.722 0.000 2.780 158 D HA 0.425 5.065 4.640 -0.001 0.000 0.242 158 D C -0.218 175.903 176.300 -0.299 0.000 1.135 158 D CA -0.256 53.376 54.000 -0.615 0.000 0.859 158 D CB 0.817 41.003 40.800 -1.024 0.000 1.530 158 D HN 0.547 nan 8.370 nan 0.000 0.493 159 H N 0.402 119.316 119.070 -0.259 0.000 2.626 159 H HA -0.136 4.419 4.556 -0.001 0.000 0.317 159 H C -0.701 174.519 175.328 -0.180 0.000 1.140 159 H CA 0.654 56.589 56.048 -0.189 0.000 1.134 159 H CB -1.014 28.661 29.762 -0.145 0.000 1.486 159 H HN 0.027 nan 8.280 nan 0.000 0.417 160 V N 0.384 120.214 119.914 -0.140 0.000 2.630 160 V HA 0.432 4.551 4.120 -0.001 0.000 0.305 160 V C 0.781 176.770 176.094 -0.175 0.000 1.046 160 V CA -0.359 61.863 62.300 -0.130 0.000 0.934 160 V CB 2.276 34.011 31.823 -0.148 0.000 1.003 160 V HN 0.321 nan 8.190 nan 0.000 0.451 161 T N 5.435 119.872 114.554 -0.195 0.000 2.812 161 T HA 0.658 5.007 4.350 -0.001 0.000 0.282 161 T C -0.541 173.855 174.700 -0.506 0.000 0.990 161 T CA -0.127 61.771 62.100 -0.335 0.000 0.960 161 T CB 0.820 69.497 68.868 -0.318 0.000 0.948 161 T HN 0.378 nan 8.240 nan 0.000 0.438 162 I N 2.657 122.956 120.570 -0.451 0.000 2.436 162 I HA 0.638 4.807 4.170 -0.001 0.000 0.289 162 I C -0.095 175.768 176.117 -0.423 0.000 1.010 162 I CA -0.502 60.545 61.300 -0.421 0.000 1.098 162 I CB 1.855 39.682 38.000 -0.289 0.000 1.266 162 I HN 0.555 nan 8.210 nan 0.000 0.434 163 S N 3.313 118.768 115.700 -0.409 0.000 2.565 163 S HA 0.291 4.760 4.470 -0.001 0.000 0.269 163 S C -0.156 174.398 174.600 -0.076 0.000 1.153 163 S CA -0.577 57.485 58.200 -0.231 0.000 0.835 163 S CB 1.729 64.823 63.200 -0.176 0.000 1.122 163 S HN 0.608 nan 8.310 nan 0.000 0.462 164 D N 1.900 122.271 120.400 -0.048 0.000 2.264 164 D HA 0.173 4.812 4.640 -0.001 0.000 0.208 164 D C 1.640 178.050 176.300 0.184 0.000 0.966 164 D CA 1.732 55.737 54.000 0.008 0.000 0.864 164 D CB -0.625 40.174 40.800 -0.002 0.000 0.933 164 D HN 0.926 nan 8.370 nan 0.000 0.499 165 G N 1.367 110.278 108.800 0.186 0.000 2.660 165 G HA2 -0.461 3.498 3.960 -0.001 0.000 0.321 165 G HA3 -0.461 3.498 3.960 -0.001 0.000 0.321 165 G C 1.107 176.121 174.900 0.190 0.000 1.246 165 G CA 0.573 45.814 45.100 0.235 0.000 1.000 165 G HN 0.272 nan 8.290 nan 0.000 0.550 166 N N 0.043 118.859 118.700 0.193 0.000 2.348 166 N HA -0.055 4.685 4.740 -0.001 0.000 0.185 166 N C 0.678 176.354 175.510 0.276 0.000 1.019 166 N CA 1.481 54.642 53.050 0.185 0.000 0.880 166 N CB -0.002 38.580 38.487 0.160 0.000 0.965 166 N HN 0.357 nan 8.380 nan 0.000 0.437 167 F N 1.760 121.808 119.950 0.164 0.000 2.564 167 F HA 0.190 4.716 4.527 -0.001 0.000 0.368 167 F C 0.063 176.012 175.800 0.248 0.000 1.127 167 F CA -0.882 57.225 58.000 0.177 0.000 1.170 167 F CB 0.237 39.351 39.000 0.189 0.000 1.397 167 F HN -0.238 nan 8.300 nan 0.000 0.493 168 T N -0.103 114.342 114.554 -0.183 0.000 2.849 168 T HA 0.166 4.516 4.350 -0.001 0.000 0.284 168 T C 0.920 175.296 174.700 -0.541 0.000 1.004 168 T CA -0.601 61.429 62.100 -0.116 0.000 1.021 168 T CB 1.060 69.936 68.868 0.013 0.000 1.013 168 T HN 0.311 nan 8.240 nan 0.000 0.527 169 D N 0.705 120.825 120.400 -0.466 0.000 2.265 169 D HA -0.119 4.520 4.640 -0.001 0.000 0.208 169 D C 1.845 177.722 176.300 -0.705 0.000 0.977 169 D CA 1.084 54.495 54.000 -0.980 0.000 0.871 169 D CB -0.236 40.177 40.800 -0.645 0.000 0.925 169 D HN 0.803 nan 8.370 nan 0.000 0.485 170 D N -0.326 119.777 120.400 -0.496 0.000 2.378 170 D HA -0.152 4.487 4.640 -0.001 0.000 0.222 170 D C 1.433 177.584 176.300 -0.249 0.000 0.980 170 D CA 0.410 54.227 54.000 -0.306 0.000 0.907 170 D CB -0.213 40.443 40.800 -0.240 0.000 0.899 170 D HN 0.293 nan 8.370 nan 0.000 0.527 171 M N -0.482 118.869 119.600 -0.415 0.000 2.371 171 M HA 0.089 4.568 4.480 -0.001 0.000 0.246 171 M C -0.386 175.870 176.300 -0.075 0.000 1.103 171 M CA -0.399 54.714 55.300 -0.311 0.000 1.010 171 M CB 0.328 32.621 32.600 -0.511 0.000 1.457 171 M HN -0.205 nan 8.290 nan 0.000 0.486 172 Y N 1.742 121.961 120.300 -0.134 0.000 2.578 172 Y HA 0.066 4.616 4.550 -0.001 0.000 0.339 172 Y C 1.376 177.343 175.900 0.111 0.000 1.231 172 Y CA -0.463 57.691 58.100 0.092 0.000 1.461 172 Y CB 0.078 38.572 38.460 0.057 0.000 1.323 172 Y HN 0.150 nan 8.280 nan 0.000 0.590 173 T N -1.405 113.336 114.554 0.313 0.000 2.936 173 T HA 0.679 5.029 4.350 -0.001 0.000 0.282 173 T C -0.233 174.528 174.700 0.102 0.000 1.003 173 T CA -0.858 61.331 62.100 0.149 0.000 1.005 173 T CB 1.369 70.277 68.868 0.066 0.000 1.097 173 T HN 0.604 nan 8.240 nan 0.000 0.532 174 T N -0.399 114.181 114.554 0.044 0.000 2.797 174 T HA 0.609 4.959 4.350 -0.001 0.000 0.279 174 T C -0.692 173.994 174.700 -0.023 0.000 0.991 174 T CA -0.968 61.166 62.100 0.058 0.000 0.979 174 T CB 1.355 70.278 68.868 0.092 0.000 0.943 174 T HN 0.815 nan 8.240 nan 0.000 0.444 175 K N 1.832 122.231 120.400 -0.002 0.000 2.345 175 K HA 0.313 4.633 4.320 -0.001 0.000 0.255 175 K C -0.684 176.137 176.600 0.368 0.000 0.934 175 K CA -0.564 55.704 56.287 -0.032 0.000 0.801 175 K CB 0.819 32.968 32.500 -0.585 0.000 1.137 175 K HN 0.759 nan 8.250 nan 0.000 0.424 176 D N 3.038 123.577 120.400 0.231 0.000 2.772 176 D HA -0.179 4.460 4.640 -0.001 0.000 0.233 176 D C 0.529 176.955 176.300 0.210 0.000 1.143 176 D CA 1.568 55.698 54.000 0.217 0.000 0.700 176 D CB -1.021 39.928 40.800 0.248 0.000 1.076 176 D HN 1.110 nan 8.370 nan 0.000 0.430 177 G N -0.593 108.309 108.800 0.170 0.000 2.155 177 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.257 177 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.257 177 G C 0.068 175.076 174.900 0.180 0.000 0.983 177 G CA 0.843 46.027 45.100 0.141 0.000 0.676 177 G HN 0.435 nan 8.290 nan 0.000 0.528 178 E N 0.037 120.412 120.200 0.291 0.000 2.312 178 E HA 0.469 4.819 4.350 -0.001 0.000 0.267 178 E C -0.117 176.699 176.600 0.360 0.000 0.894 178 E CA -0.473 56.122 56.400 0.325 0.000 0.773 178 E CB 1.349 31.284 29.700 0.392 0.000 1.241 178 E HN 0.099 nan 8.360 nan 0.000 0.432 179 T N 1.701 116.415 114.554 0.266 0.000 2.888 179 T HA 0.015 4.365 4.350 -0.001 0.000 0.301 179 T C 0.049 174.865 174.700 0.193 0.000 1.001 179 T CA 0.202 62.419 62.100 0.195 0.000 1.147 179 T CB -0.133 68.828 68.868 0.156 0.000 0.931 179 T HN 0.307 nan 8.240 nan 0.000 0.541 180 Y N 4.300 124.488 120.300 -0.186 0.000 2.568 180 Y HA 0.310 4.859 4.550 -0.001 0.000 0.338 180 Y C 0.122 175.652 175.900 -0.617 0.000 1.245 180 Y CA -0.859 56.954 58.100 -0.479 0.000 1.667 180 Y CB -0.106 38.027 38.460 -0.546 0.000 1.568 180 Y HN 0.352 nan 8.280 nan 0.000 0.471 181 V N 6.104 125.646 119.914 -0.619 0.000 2.485 181 V HA -0.090 4.029 4.120 -0.001 0.000 0.287 181 V C 0.469 176.182 176.094 -0.634 0.000 1.022 181 V CA 0.752 62.539 62.300 -0.855 0.000 1.067 181 V CB 1.077 32.724 31.823 -0.292 0.000 0.967 181 V HN 0.758 nan 8.190 nan 0.000 0.479 182 Q N 2.443 121.918 119.800 -0.541 0.000 2.171 182 Q HA 0.261 4.600 4.340 -0.001 0.000 0.218 182 Q C -0.211 175.839 176.000 0.084 0.000 0.822 182 Q CA -0.016 55.675 55.803 -0.186 0.000 0.987 182 Q CB 0.697 29.346 28.738 -0.149 0.000 1.144 182 Q HN 0.861 nan 8.270 nan 0.000 0.494 183 H N -0.366 118.899 119.070 0.325 0.000 2.492 183 H HA 0.185 4.740 4.556 -0.001 0.000 0.345 183 H C -0.410 175.063 175.328 0.242 0.000 1.136 183 H CA -0.716 55.546 56.048 0.357 0.000 1.202 183 H CB 2.023 32.050 29.762 0.441 0.000 1.524 183 H HN 0.045 nan 8.280 nan 0.000 0.506 184 D N 1.478 122.109 120.400 0.385 0.000 2.733 184 D HA 0.285 4.924 4.640 -0.001 0.000 0.239 184 D C 0.615 177.098 176.300 0.305 0.000 1.225 184 D CA -0.162 53.982 54.000 0.240 0.000 1.168 184 D CB 0.335 41.227 40.800 0.154 0.000 1.110 184 D HN 0.560 nan 8.370 nan 0.000 0.440 185 G N -1.678 107.248 108.800 0.211 0.000 2.462 185 G HA2 0.518 4.478 3.960 -0.001 0.000 0.319 185 G HA3 0.518 4.478 3.960 -0.001 0.000 0.319 185 G C 0.093 175.013 174.900 0.032 0.000 1.171 185 G CA 0.107 45.326 45.100 0.198 0.000 0.920 185 G HN 0.521 nan 8.290 nan 0.000 0.499 186 A N 0.216 122.946 122.820 -0.149 0.000 1.843 186 A HA 0.455 4.775 4.320 -0.001 0.000 0.213 186 A C 0.680 178.178 177.584 -0.142 0.000 1.239 186 A CA 0.993 52.817 52.037 -0.355 0.000 0.606 186 A CB -0.471 18.258 19.000 -0.452 0.000 0.903 186 A HN 1.019 nan 8.150 nan 0.000 0.455 187 L N 0.908 122.085 121.223 -0.075 0.000 2.376 187 L HA 0.635 4.975 4.340 -0.001 0.000 0.275 187 L C -2.308 174.562 176.870 0.001 0.000 0.987 187 L CA -0.493 54.328 54.840 -0.032 0.000 0.828 187 L CB 1.752 43.798 42.059 -0.022 0.000 1.249 187 L HN 0.249 nan 8.230 nan 0.000 0.409 188 D N 5.752 126.154 120.400 0.004 0.000 2.278 188 D HA 0.596 5.235 4.640 -0.001 0.000 0.245 188 D C -0.713 175.600 176.300 0.021 0.000 1.052 188 D CA 0.100 54.108 54.000 0.014 0.000 0.834 188 D CB 1.995 42.791 40.800 -0.007 0.000 1.194 188 D HN 0.454 nan 8.370 nan 0.000 0.481 189 I N 3.282 123.873 120.570 0.036 0.000 2.420 189 I HA 0.324 4.494 4.170 -0.001 0.000 0.282 189 I C 0.101 176.244 176.117 0.044 0.000 1.019 189 I CA -0.642 60.681 61.300 0.039 0.000 1.130 189 I CB 0.654 38.681 38.000 0.045 0.000 1.262 189 I HN 0.347 nan 8.210 nan 0.000 0.454 190 K N 4.593 125.017 120.400 0.039 0.000 2.054 190 K HA 0.612 4.931 4.320 -0.001 0.000 0.248 190 K C -0.566 176.053 176.600 0.032 0.000 1.019 190 K CA -1.007 55.309 56.287 0.048 0.000 0.855 190 K CB 0.843 33.383 32.500 0.067 0.000 1.473 190 K HN 0.168 nan 8.250 nan 0.000 0.483 191 R N 0.032 120.548 120.500 0.028 0.000 2.884 191 R HA -0.184 4.155 4.340 -0.001 0.000 0.251 191 R C 0.650 176.953 176.300 0.005 0.000 0.870 191 R CA 1.053 57.158 56.100 0.009 0.000 0.647 191 R CB -2.783 27.527 30.300 0.016 0.000 1.415 191 R HN 1.200 nan 8.270 nan 0.000 0.513 192 G N 0.198 108.990 108.800 -0.014 0.000 2.269 192 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.277 192 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.277 192 G C 0.360 175.268 174.900 0.015 0.000 1.008 192 G CA 0.814 45.906 45.100 -0.013 0.000 0.774 192 G HN 0.604 nan 8.290 nan 0.000 0.511 193 S N -0.525 115.189 115.700 0.023 0.000 2.608 193 S HA 0.555 5.025 4.470 -0.001 0.000 0.261 193 S C 0.165 174.773 174.600 0.013 0.000 1.314 193 S CA 0.326 58.560 58.200 0.056 0.000 0.992 193 S CB 1.552 64.785 63.200 0.055 0.000 0.935 193 S HN 0.589 nan 8.310 nan 0.000 0.564 194 D N -1.517 118.907 120.400 0.041 0.000 2.694 194 D HA 0.280 4.919 4.640 -0.001 0.000 0.260 194 D C -1.902 174.372 176.300 -0.043 0.000 1.250 194 D CA -0.456 53.468 54.000 -0.128 0.000 0.763 194 D CB 0.240 40.846 40.800 -0.323 0.000 1.311 194 D HN 0.456 nan 8.370 nan 0.000 0.420 195 Y N -1.158 119.181 120.300 0.065 0.000 2.944 195 Y HA -0.095 4.455 4.550 -0.001 0.000 0.136 195 Y C -0.622 175.333 175.900 0.091 0.000 1.830 195 Y CA 0.110 58.231 58.100 0.035 0.000 0.957 195 Y CB -1.578 36.636 38.460 -0.410 0.000 1.558 195 Y HN 0.175 nan 8.280 nan 0.000 0.345 196 V N 1.029 121.116 119.914 0.287 0.000 2.735 196 V HA 0.801 4.920 4.120 -0.001 0.000 0.310 196 V C 0.175 176.443 176.094 0.290 0.000 1.061 196 V CA -0.866 61.586 62.300 0.253 0.000 0.913 196 V CB 2.683 34.611 31.823 0.175 0.000 1.005 196 V HN 0.412 nan 8.190 nan 0.000 0.428 197 T N 4.922 119.636 114.554 0.266 0.000 2.879 197 T HA 0.661 5.010 4.350 -0.001 0.000 0.290 197 T C -0.657 174.167 174.700 0.207 0.000 0.993 197 T CA -0.157 62.077 62.100 0.223 0.000 0.975 197 T CB 1.048 70.017 68.868 0.169 0.000 0.981 197 T HN 0.429 nan 8.240 nan 0.000 0.439 198 I N 3.646 124.229 120.570 0.021 0.000 2.382 198 I HA 0.487 4.657 4.170 -0.001 0.000 0.285 198 I C 0.164 176.085 176.117 -0.327 0.000 1.007 198 I CA -0.561 60.690 61.300 -0.082 0.000 1.142 198 I CB 1.437 39.415 38.000 -0.037 0.000 1.289 198 I HN 0.652 nan 8.210 nan 0.000 0.453 199 S N 3.863 119.349 115.700 -0.356 0.000 2.599 199 S HA 0.464 4.934 4.470 -0.001 0.000 0.287 199 S C 0.058 174.394 174.600 -0.439 0.000 1.105 199 S CA -0.872 56.984 58.200 -0.573 0.000 0.899 199 S CB 1.752 64.526 63.200 -0.709 0.000 1.100 199 S HN 0.674 nan 8.310 nan 0.000 0.482 200 N N 0.295 118.730 118.700 -0.442 0.000 2.701 200 N HA -0.149 4.591 4.740 -0.001 0.000 0.250 200 N C -0.521 174.660 175.510 -0.549 0.000 1.046 200 N CA 1.194 53.916 53.050 -0.545 0.000 0.733 200 N CB -1.552 36.369 38.487 -0.944 0.000 0.973 200 N HN 0.616 nan 8.380 nan 0.000 0.541 201 S N -0.170 115.263 115.700 -0.446 0.000 2.747 201 S HA 0.765 5.235 4.470 -0.001 0.000 0.300 201 S C -0.022 174.317 174.600 -0.436 0.000 1.121 201 S CA -0.783 57.185 58.200 -0.386 0.000 0.995 201 S CB 2.374 65.373 63.200 -0.336 0.000 1.113 201 S HN 0.305 nan 8.310 nan 0.000 0.547 202 L N 1.883 122.882 121.223 -0.374 0.000 2.439 202 L HA 0.596 4.936 4.340 -0.001 0.000 0.270 202 L C -1.754 174.911 176.870 -0.341 0.000 0.972 202 L CA -0.309 54.300 54.840 -0.386 0.000 0.836 202 L CB 1.163 43.062 42.059 -0.267 0.000 1.255 202 L HN 0.491 nan 8.230 nan 0.000 0.404 203 I N 3.886 124.252 120.570 -0.340 0.000 2.328 203 I HA 0.374 4.543 4.170 -0.001 0.000 0.287 203 I C -0.833 175.189 176.117 -0.158 0.000 1.012 203 I CA -0.251 60.934 61.300 -0.192 0.000 1.195 203 I CB 1.203 39.213 38.000 0.016 0.000 1.350 203 I HN 0.631 nan 8.210 nan 0.000 0.464 204 D N 6.640 126.931 120.400 -0.180 0.000 2.492 204 D HA 0.342 4.981 4.640 -0.001 0.000 0.248 204 D C -0.746 175.450 176.300 -0.173 0.000 1.101 204 D CA 0.061 53.976 54.000 -0.142 0.000 0.840 204 D CB 1.076 41.810 40.800 -0.110 0.000 1.209 204 D HN 0.462 nan 8.370 nan 0.000 0.524 205 Q N 1.784 121.434 119.800 -0.250 0.000 2.397 205 Q HA -0.242 4.097 4.340 -0.001 0.000 0.352 205 Q C -1.307 174.202 176.000 -0.818 0.000 1.363 205 Q CA 0.719 56.175 55.803 -0.579 0.000 0.937 205 Q CB -1.294 27.343 28.738 -0.169 0.000 1.084 205 Q HN 0.732 nan 8.270 nan 0.000 0.314 206 H N -0.988 117.360 119.070 -1.202 0.000 3.037 206 H HA 0.269 4.824 4.556 -0.001 0.000 0.336 206 H C -0.402 174.692 175.328 -0.390 0.000 1.323 206 H CA -0.185 55.448 56.048 -0.693 0.000 1.159 206 H CB 1.500 31.057 29.762 -0.343 0.000 1.882 206 H HN 0.254 nan 8.280 nan 0.000 0.535 207 D N 0.984 120.974 120.400 -0.682 0.000 2.237 207 D HA 0.075 4.715 4.640 -0.001 0.000 0.267 207 D C -0.415 175.799 176.300 -0.143 0.000 1.226 207 D CA 0.368 54.240 54.000 -0.213 0.000 0.947 207 D CB 0.327 41.073 40.800 -0.090 0.000 0.941 207 D HN 0.488 nan 8.370 nan 0.000 0.333 208 K N 0.552 120.889 120.400 -0.105 0.000 2.315 208 K HA 0.136 4.455 4.320 -0.001 0.000 0.291 208 K C 0.830 177.567 176.600 0.228 0.000 1.074 208 K CA 0.033 56.347 56.287 0.045 0.000 0.936 208 K CB 0.953 33.492 32.500 0.064 0.000 1.049 208 K HN 0.376 nan 8.250 nan 0.000 0.471 209 T N 0.424 115.087 114.554 0.182 0.000 3.031 209 T HA 0.074 4.423 4.350 -0.001 0.000 0.236 209 T C 0.740 175.470 174.700 0.049 0.000 1.005 209 T CA -0.099 62.107 62.100 0.176 0.000 1.230 209 T CB 0.188 69.129 68.868 0.121 0.000 0.913 209 T HN 0.425 nan 8.240 nan 0.000 0.419 210 M N 1.740 121.351 119.600 0.019 0.000 2.078 210 M HA 0.582 5.061 4.480 -0.001 0.000 0.320 210 M C -1.992 174.334 176.300 0.042 0.000 0.969 210 M CA -1.123 54.193 55.300 0.025 0.000 0.929 210 M CB 1.396 34.011 32.600 0.023 0.000 1.504 210 M HN 0.311 nan 8.290 nan 0.000 0.419 211 L N 6.891 128.145 121.223 0.052 0.000 2.298 211 L HA 0.575 4.914 4.340 -0.001 0.000 0.284 211 L C -1.094 175.820 176.870 0.072 0.000 1.013 211 L CA -0.312 54.568 54.840 0.067 0.000 0.824 211 L CB 1.204 43.311 42.059 0.080 0.000 1.221 211 L HN 0.539 nan 8.230 nan 0.000 0.418 212 I N 4.894 125.510 120.570 0.075 0.000 2.339 212 I HA 0.622 4.791 4.170 -0.001 0.000 0.290 212 I C 0.651 176.814 176.117 0.076 0.000 0.994 212 I CA -0.492 60.849 61.300 0.069 0.000 1.191 212 I CB 0.679 38.717 38.000 0.063 0.000 1.343 212 I HN 0.726 nan 8.210 nan 0.000 0.458 213 G N 5.473 114.324 108.800 0.086 0.000 3.402 213 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.686 213 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.686 213 G C -0.848 174.140 174.900 0.147 0.000 0.983 213 G CA -0.546 44.618 45.100 0.107 0.000 0.821 213 G HN 1.023 nan 8.290 nan 0.000 0.500 223 K N 1.456 121.842 120.400 -0.024 0.000 2.402 223 K HA 0.453 4.773 4.320 -0.001 0.000 0.279 223 K C 1.137 177.750 176.600 0.022 0.000 1.082 223 K CA 0.988 57.340 56.287 0.108 0.000 1.080 223 K CB -0.991 31.568 32.500 0.100 0.000 0.899 223 K HN 0.563 nan 8.250 nan 0.000 0.469 224 G N -0.845 107.949 108.800 -0.009 0.000 2.157 224 G HA2 0.138 4.098 3.960 -0.001 0.000 0.239 224 G HA3 0.138 4.098 3.960 -0.001 0.000 0.239 224 G C 0.405 175.274 174.900 -0.052 0.000 0.982 224 G CA 1.137 46.221 45.100 -0.027 0.000 0.650 224 G HN 1.573 nan 8.290 nan 0.000 0.527 225 K N -0.415 119.902 120.400 -0.138 0.000 2.279 225 K HA 1.001 5.320 4.320 -0.001 0.000 0.238 225 K C 0.841 177.222 176.600 -0.365 0.000 1.084 225 K CA -0.274 55.903 56.287 -0.184 0.000 0.885 225 K CB 0.411 32.851 32.500 -0.099 0.000 1.319 225 K HN 1.425 nan 8.250 nan 0.000 0.494 226 L N 1.320 122.371 121.223 -0.287 0.000 3.523 226 L HA -0.139 4.200 4.340 -0.001 0.000 0.668 226 L C -1.168 175.407 176.870 -0.491 0.000 1.211 226 L CA -0.083 54.593 54.840 -0.274 0.000 1.096 226 L CB -1.545 40.420 42.059 -0.157 0.000 1.617 226 L HN 0.875 nan 8.230 nan 0.000 0.873 227 H N -0.098 118.690 119.070 -0.470 0.000 2.541 227 H HA 0.680 5.236 4.556 -0.001 0.000 0.316 227 H C -0.194 174.931 175.328 -0.337 0.000 1.043 227 H CA -0.558 55.027 56.048 -0.772 0.000 1.232 227 H CB 1.415 30.221 29.762 -1.593 0.000 1.406 227 H HN 0.080 nan 8.280 nan 0.000 0.469 228 V N 3.562 123.466 119.914 -0.017 0.000 2.588 228 V HA 0.374 4.493 4.120 -0.001 0.000 0.304 228 V C 0.031 176.384 176.094 0.433 0.000 1.042 228 V CA -0.792 61.642 62.300 0.224 0.000 0.877 228 V CB 2.095 34.004 31.823 0.143 0.000 0.996 228 V HN 0.773 nan 8.190 nan 0.000 0.425 229 T N 6.029 120.883 114.554 0.500 0.000 2.823 229 T HA 0.802 5.152 4.350 -0.001 0.000 0.279 229 T C -0.730 174.098 174.700 0.212 0.000 0.998 229 T CA -0.322 62.070 62.100 0.487 0.000 0.994 229 T CB 1.176 70.362 68.868 0.531 0.000 0.960 229 T HN 0.352 nan 8.240 nan 0.000 0.448 230 L N 4.858 126.165 121.223 0.139 0.000 2.404 230 L HA 0.714 5.053 4.340 -0.001 0.000 0.272 230 L C -0.933 175.819 176.870 -0.197 0.000 0.980 230 L CA -0.730 54.086 54.840 -0.039 0.000 0.836 230 L CB 1.067 43.206 42.059 0.132 0.000 1.238 230 L HN 0.695 nan 8.230 nan 0.000 0.408 231 F N 0.855 120.591 119.950 -0.357 0.000 2.619 231 F HA 0.641 5.167 4.527 -0.001 0.000 0.308 231 F C 0.292 175.862 175.800 -0.384 0.000 1.097 231 F CA -1.340 56.273 58.000 -0.645 0.000 0.953 231 F CB 1.451 39.666 39.000 -1.309 0.000 1.287 231 F HN 0.374 nan 8.300 nan 0.000 0.446 232 N N 0.933 119.582 118.700 -0.085 0.000 2.747 232 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 232 N C -1.144 174.210 175.510 -0.260 0.000 1.107 232 N CA 0.787 53.777 53.050 -0.099 0.000 0.707 232 N CB -1.329 37.189 38.487 0.051 0.000 1.054 232 N HN 0.764 nan 8.380 nan 0.000 0.555 233 N N -0.350 118.132 118.700 -0.364 0.000 2.477 233 N HA 0.598 5.338 4.740 -0.001 0.000 0.284 233 N C -0.189 174.891 175.510 -0.717 0.000 1.182 233 N CA -0.333 52.373 53.050 -0.573 0.000 0.949 233 N CB 1.864 39.929 38.487 -0.704 0.000 1.204 233 N HN -0.137 nan 8.380 nan 0.000 0.526 234 V N 1.561 120.961 119.914 -0.858 0.000 2.588 234 V HA 0.452 4.572 4.120 -0.001 0.000 0.304 234 V C -1.221 174.317 176.094 -0.927 0.000 1.042 234 V CA -0.631 61.234 62.300 -0.724 0.000 0.877 234 V CB 1.144 32.732 31.823 -0.391 0.000 0.996 234 V HN 0.461 nan 8.190 nan 0.000 0.425 235 F N 3.188 122.932 119.950 -0.344 0.000 2.359 235 F HA 0.473 5.000 4.527 -0.001 0.000 0.370 235 F C 0.225 175.960 175.800 -0.108 0.000 1.077 235 F CA -0.640 57.224 58.000 -0.226 0.000 1.136 235 F CB 1.024 39.878 39.000 -0.244 0.000 1.387 235 F HN 0.446 nan 8.300 nan 0.000 0.468 236 N N 2.591 121.293 118.700 0.004 0.000 2.424 236 N HA 0.412 5.151 4.740 -0.001 0.000 0.271 236 N C -0.053 175.470 175.510 0.022 0.000 0.985 236 N CA -0.463 52.595 53.050 0.014 0.000 0.921 236 N CB 0.699 39.166 38.487 -0.034 0.000 1.149 236 N HN 0.492 nan 8.380 nan 0.000 0.492 237 R N 0.848 121.394 120.500 0.078 0.000 3.333 237 R HA -0.124 4.215 4.340 -0.001 0.000 0.256 237 R C -1.077 175.224 176.300 0.002 0.000 1.010 237 R CA 0.265 56.427 56.100 0.104 0.000 0.680 237 R CB -2.100 28.278 30.300 0.131 0.000 1.102 237 R HN 0.213 nan 8.270 nan 0.000 0.440 238 V N 0.490 120.446 119.914 0.071 0.000 2.370 238 V HA 0.084 4.203 4.120 -0.001 0.000 0.283 238 V C 1.612 177.743 176.094 0.061 0.000 1.023 238 V CA -0.081 62.230 62.300 0.019 0.000 0.857 238 V CB 1.830 33.706 31.823 0.088 0.000 0.985 238 V HN 0.363 nan 8.190 nan 0.000 0.443 239 T N 4.024 118.592 114.554 0.023 0.000 2.643 239 T HA -0.077 4.272 4.350 -0.001 0.000 0.264 239 T C 0.497 175.075 174.700 -0.202 0.000 1.045 239 T CA 1.606 63.707 62.100 0.001 0.000 1.155 239 T CB -0.026 68.876 68.868 0.057 0.000 0.863 239 T HN 0.907 nan 8.240 nan 0.000 0.420 240 E N -0.564 119.486 120.200 -0.251 0.000 2.423 240 E HA 0.564 4.914 4.350 -0.001 0.000 0.280 240 E C -1.432 174.902 176.600 -0.443 0.000 1.030 240 E CA -1.267 54.797 56.400 -0.559 0.000 0.812 240 E CB 1.405 30.806 29.700 -0.498 0.000 1.313 240 E HN 0.140 nan 8.360 nan 0.000 0.456 241 R N -0.322 119.781 120.500 -0.662 0.000 2.448 241 R HA -0.048 4.291 4.340 -0.001 0.000 0.336 241 R C -1.017 175.166 176.300 -0.194 0.000 1.038 241 R CA 0.674 56.626 56.100 -0.246 0.000 0.804 241 R CB -1.874 28.386 30.300 -0.068 0.000 2.350 241 R HN 0.753 nan 8.270 nan 0.000 0.484 242 A N 2.069 124.748 122.820 -0.235 0.000 3.176 242 A HA 0.445 4.765 4.320 -0.001 0.000 0.265 242 A C -2.290 175.166 177.584 -0.213 0.000 0.936 242 A CA -0.819 50.961 52.037 -0.429 0.000 1.033 242 A CB 0.708 19.268 19.000 -0.732 0.000 1.158 242 A HN 0.336 nan 8.150 nan 0.000 0.485 243 P HA 0.524 nan 4.420 nan 0.000 0.295 243 P C -1.015 176.417 177.300 0.220 0.000 1.303 243 P CA -0.845 62.319 63.100 0.106 0.000 0.907 243 P CB 1.709 33.486 31.700 0.129 0.000 1.322 244 R N 0.303 120.908 120.500 0.175 0.000 2.295 244 R HA 0.602 4.941 4.340 -0.001 0.000 0.324 244 R C -1.393 174.987 176.300 0.135 0.000 0.968 244 R CA -0.680 55.550 56.100 0.216 0.000 0.837 244 R CB 0.769 31.169 30.300 0.167 0.000 1.133 244 R HN 0.330 nan 8.270 nan 0.000 0.450 245 V N 5.439 125.436 119.914 0.138 0.000 2.769 245 V HA 0.708 4.828 4.120 -0.001 0.000 0.312 245 V C -1.299 174.820 176.094 0.043 0.000 1.061 245 V CA -0.767 61.584 62.300 0.085 0.000 0.931 245 V CB 1.897 33.773 31.823 0.089 0.000 1.010 245 V HN 0.987 nan 8.190 nan 0.000 0.433 246 R N 3.934 124.446 120.500 0.020 0.000 2.626 246 R HA 0.517 4.856 4.340 -0.001 0.000 0.274 246 R C -1.390 174.924 176.300 0.024 0.000 1.031 246 R CA -0.781 55.296 56.100 -0.038 0.000 0.898 246 R CB 0.802 31.102 30.300 0.001 0.000 1.222 246 R HN 0.714 nan 8.270 nan 0.000 0.455 247 Y N 0.650 120.919 120.300 -0.051 0.000 2.983 247 Y HA -0.165 4.385 4.550 -0.001 0.000 0.185 247 Y C 0.412 176.234 175.900 -0.129 0.000 1.476 247 Y CA 1.494 59.545 58.100 -0.083 0.000 0.866 247 Y CB -1.144 37.273 38.460 -0.071 0.000 1.331 247 Y HN 1.192 nan 8.280 nan 0.000 0.403 248 G N -0.102 108.644 108.800 -0.089 0.000 2.386 248 G HA2 0.466 4.426 3.960 -0.001 0.000 0.302 248 G HA3 0.466 4.426 3.960 -0.001 0.000 0.302 248 G C -1.072 173.725 174.900 -0.173 0.000 1.629 248 G CA -0.620 44.360 45.100 -0.200 0.000 0.917 248 G HN 0.882 nan 8.290 nan 0.000 0.676 249 S N -0.556 114.987 115.700 -0.263 0.000 2.472 249 S HA 0.819 5.288 4.470 -0.001 0.000 0.303 249 S C -0.226 174.393 174.600 0.032 0.000 1.099 249 S CA -0.571 57.603 58.200 -0.043 0.000 1.077 249 S CB 1.528 64.726 63.200 -0.004 0.000 1.031 249 S HN 1.930 nan 8.310 nan 0.000 0.487 250 I N -0.510 120.166 120.570 0.177 0.000 2.646 250 I HA 0.562 4.731 4.170 -0.001 0.000 0.299 250 I C -0.657 175.629 176.117 0.281 0.000 1.036 250 I CA -0.770 60.659 61.300 0.216 0.000 1.074 250 I CB 1.796 39.904 38.000 0.180 0.000 1.258 250 I HN 0.940 nan 8.210 nan 0.000 0.430 251 H N 3.686 122.916 119.070 0.267 0.000 2.685 251 H HA 0.565 5.121 4.556 -0.001 0.000 0.307 251 H C -1.321 174.197 175.328 0.316 0.000 1.017 251 H CA -0.533 55.648 56.048 0.221 0.000 1.237 251 H CB 1.063 31.036 29.762 0.352 0.000 1.409 251 H HN 0.796 nan 8.280 nan 0.000 0.488 252 S N 6.525 122.418 115.700 0.322 0.000 2.566 252 S HA 0.441 4.911 4.470 -0.001 0.000 0.324 252 S C -1.076 173.733 174.600 0.350 0.000 1.081 252 S CA -0.711 57.669 58.200 0.300 0.000 1.105 252 S CB -0.153 63.296 63.200 0.415 0.000 0.981 252 S HN 0.573 nan 8.310 nan 0.000 0.464 253 F N 1.802 121.792 119.950 0.066 0.000 2.601 253 F HA 0.596 5.123 4.527 -0.001 0.000 0.309 253 F C 0.041 175.924 175.800 0.139 0.000 1.089 253 F CA -1.190 56.861 58.000 0.085 0.000 0.940 253 F CB 0.601 39.580 39.000 -0.036 0.000 1.273 253 F HN 0.638 nan 8.300 nan 0.000 0.450 254 N N 1.789 120.608 118.700 0.198 0.000 2.705 254 N HA -0.240 4.500 4.740 -0.001 0.000 0.255 254 N C -1.239 174.262 175.510 -0.013 0.000 1.008 254 N CA 0.380 53.485 53.050 0.091 0.000 0.742 254 N CB -0.810 37.734 38.487 0.096 0.000 0.906 254 N HN 0.601 nan 8.380 nan 0.000 0.541 255 N N -0.138 118.578 118.700 0.026 0.000 2.471 255 N HA 0.589 5.329 4.740 -0.001 0.000 0.288 255 N C -0.579 174.834 175.510 -0.162 0.000 1.220 255 N CA -0.370 52.609 53.050 -0.118 0.000 0.893 255 N CB 2.065 40.495 38.487 -0.095 0.000 1.256 255 N HN -0.139 nan 8.380 nan 0.000 0.534 256 V N 1.895 121.588 119.914 -0.369 0.000 2.487 256 V HA 0.483 4.602 4.120 -0.001 0.000 0.298 256 V C -1.255 174.616 176.094 -0.373 0.000 1.028 256 V CA -0.578 61.573 62.300 -0.248 0.000 0.860 256 V CB 0.742 32.463 31.823 -0.170 0.000 0.991 256 V HN 0.434 nan 8.190 nan 0.000 0.427 257 F N 3.767 123.641 119.950 -0.127 0.000 2.449 257 F HA 0.645 5.171 4.527 -0.001 0.000 0.342 257 F C 0.070 175.868 175.800 -0.005 0.000 1.127 257 F CA -0.802 57.195 58.000 -0.004 0.000 0.975 257 F CB 1.657 40.623 39.000 -0.056 0.000 1.146 257 F HN 0.285 nan 8.300 nan 0.000 0.444 258 K N 2.396 122.893 120.400 0.161 0.000 2.463 258 K HA 0.810 5.130 4.320 -0.001 0.000 0.255 258 K C -0.463 176.189 176.600 0.087 0.000 0.942 258 K CA -0.398 55.940 56.287 0.084 0.000 0.814 258 K CB 1.655 34.178 32.500 0.039 0.000 1.122 258 K HN 0.880 nan 8.250 nan 0.000 0.425 259 G N 1.543 110.362 108.800 0.032 0.000 2.753 259 G HA2 0.351 4.310 3.960 -0.001 0.000 0.303 259 G HA3 0.351 4.310 3.960 -0.001 0.000 0.303 259 G C -1.851 173.064 174.900 0.027 0.000 1.242 259 G CA -0.348 44.792 45.100 0.066 0.000 0.810 259 G HN 0.515 nan 8.290 nan 0.000 0.515 260 D N -1.378 119.076 120.400 0.090 0.000 2.738 260 D HA 0.482 5.122 4.640 -0.001 0.000 0.218 260 D C 0.779 177.167 176.300 0.147 0.000 1.345 260 D CA 0.180 54.227 54.000 0.077 0.000 0.943 260 D CB 1.589 42.431 40.800 0.070 0.000 1.514 260 D HN 0.630 nan 8.370 nan 0.000 0.585 261 A N 3.797 126.701 122.820 0.139 0.000 2.259 261 A HA -0.062 4.257 4.320 -0.001 0.000 0.212 261 A C 1.159 178.813 177.584 0.117 0.000 1.178 261 A CA 1.009 53.158 52.037 0.186 0.000 0.734 261 A CB -0.026 19.070 19.000 0.159 0.000 0.774 261 A HN 0.455 nan 8.150 nan 0.000 0.481 262 K N -0.083 120.370 120.400 0.088 0.000 2.706 262 K HA 0.111 4.430 4.320 -0.001 0.000 0.203 262 K C -0.983 175.647 176.600 0.050 0.000 1.102 262 K CA -0.264 56.058 56.287 0.060 0.000 1.058 262 K CB 0.387 32.913 32.500 0.043 0.000 0.779 262 K HN 0.427 nan 8.250 nan 0.000 0.483 263 D N 2.162 122.603 120.400 0.068 0.000 2.424 263 D HA -0.001 4.638 4.640 -0.001 0.000 0.244 263 D C -0.894 175.413 176.300 0.012 0.000 1.134 263 D CA -1.488 52.544 54.000 0.053 0.000 0.881 263 D CB 1.118 41.975 40.800 0.096 0.000 1.191 263 D HN -0.024 nan 8.370 nan 0.000 0.445 264 P HA -0.143 nan 4.420 nan 0.000 0.218 264 P C 0.876 178.105 177.300 -0.118 0.000 1.149 264 P CA 0.812 63.882 63.100 -0.050 0.000 0.817 264 P CB 0.394 32.067 31.700 -0.045 0.000 0.785 265 V N -2.269 117.528 119.914 -0.195 0.000 2.743 265 V HA 0.052 4.171 4.120 -0.001 0.000 0.237 265 V C 0.986 176.718 176.094 -0.602 0.000 1.113 265 V CA 0.872 62.890 62.300 -0.470 0.000 1.141 265 V CB -0.740 30.669 31.823 -0.690 0.000 0.873 265 V HN -0.084 nan 8.190 nan 0.000 0.486 266 Y N 1.032 121.329 120.300 -0.006 0.000 2.602 266 Y HA 0.471 5.021 4.550 -0.001 0.000 0.373 266 Y C 0.718 176.640 175.900 0.038 0.000 0.960 266 Y CA -0.695 57.407 58.100 0.002 0.000 1.281 266 Y CB 0.149 38.611 38.460 0.004 0.000 1.308 266 Y HN 0.048 nan 8.280 nan 0.000 0.595 267 R N 1.484 122.051 120.500 0.112 0.000 2.485 267 R HA -0.135 4.204 4.340 -0.001 0.000 0.304 267 R C -0.454 175.929 176.300 0.139 0.000 0.934 267 R CA -0.009 56.161 56.100 0.116 0.000 1.102 267 R CB 0.053 30.393 30.300 0.066 0.000 0.906 267 R HN 0.526 nan 8.270 nan 0.000 0.407 268 Y N 4.743 125.081 120.300 0.064 0.000 2.650 268 Y HA -0.098 4.452 4.550 -0.001 0.000 0.331 268 Y C 0.546 176.472 175.900 0.043 0.000 1.165 268 Y CA 0.726 58.856 58.100 0.049 0.000 1.473 268 Y CB 0.822 39.315 38.460 0.056 0.000 1.224 268 Y HN 0.714 nan 8.280 nan 0.000 0.533 269 Q N 4.969 124.397 119.800 -0.620 0.000 2.389 269 Q HA 0.127 4.467 4.340 -0.001 0.000 0.198 269 Q C -1.126 174.549 176.000 -0.541 0.000 0.967 269 Q CA 0.574 56.156 55.803 -0.369 0.000 0.863 269 Q CB 0.624 29.302 28.738 -0.100 0.000 0.987 269 Q HN 0.764 nan 8.270 nan 0.000 0.557 270 Y N -4.251 115.516 120.300 -0.888 0.000 2.713 270 Y HA 0.480 5.030 4.550 -0.001 0.000 0.335 270 Y C -0.059 175.579 175.900 -0.436 0.000 1.222 270 Y CA -0.944 56.788 58.100 -0.613 0.000 1.061 270 Y CB 0.713 39.008 38.460 -0.275 0.000 1.314 270 Y HN -0.230 nan 8.280 nan 0.000 0.453 271 S N -0.110 115.469 115.700 -0.201 0.000 2.655 271 S HA 0.319 4.788 4.470 -0.001 0.000 0.231 271 S C -0.474 173.958 174.600 -0.280 0.000 1.044 271 S CA 0.156 58.135 58.200 -0.367 0.000 0.910 271 S CB 0.027 62.871 63.200 -0.592 0.000 0.833 271 S HN 0.401 nan 8.310 nan 0.000 0.581 272 F N 1.977 122.025 119.950 0.163 0.000 2.404 272 F HA 0.623 5.149 4.527 -0.001 0.000 0.345 272 F C 0.826 176.766 175.800 0.233 0.000 1.110 272 F CA -1.308 56.779 58.000 0.144 0.000 1.130 272 F CB 0.599 39.586 39.000 -0.022 0.000 1.129 272 F HN 0.098 nan 8.300 nan 0.000 0.500 273 G N 4.524 113.634 108.800 0.516 0.000 2.437 273 G HA2 0.564 4.523 3.960 -0.001 0.000 0.315 273 G HA3 0.564 4.523 3.960 -0.001 0.000 0.315 273 G C -0.851 174.255 174.900 0.343 0.000 1.210 273 G CA -0.524 44.876 45.100 0.501 0.000 0.943 273 G HN 0.428 nan 8.290 nan 0.000 0.471 274 I N 3.479 124.203 120.570 0.256 0.000 2.282 274 I HA 0.312 4.482 4.170 -0.001 0.000 0.290 274 I C 1.020 177.296 176.117 0.265 0.000 1.090 274 I CA -0.491 60.920 61.300 0.186 0.000 1.231 274 I CB 0.372 38.432 38.000 0.100 0.000 1.434 274 I HN 0.422 nan 8.210 nan 0.000 0.487 275 G N 4.252 113.153 108.800 0.170 0.000 2.613 275 G HA2 0.383 4.342 3.960 -0.001 0.000 0.303 275 G HA3 0.383 4.342 3.960 -0.001 0.000 0.303 275 G C -0.322 174.555 174.900 -0.038 0.000 1.312 275 G CA -0.409 44.744 45.100 0.088 0.000 1.036 275 G HN 0.463 nan 8.290 nan 0.000 0.513 276 T N 1.179 115.662 114.554 -0.118 0.000 2.709 276 T HA 0.174 4.523 4.350 -0.001 0.000 0.269 276 T C 1.067 175.441 174.700 -0.542 0.000 1.008 276 T CA 1.360 63.288 62.100 -0.286 0.000 1.194 276 T CB 0.077 68.757 68.868 -0.314 0.000 0.986 276 T HN 0.955 nan 8.240 nan 0.000 0.508 277 S N 0.785 116.250 115.700 -0.391 0.000 3.521 277 S HA -0.144 4.325 4.470 -0.001 0.000 0.328 277 S C 0.863 175.302 174.600 -0.270 0.000 1.165 277 S CA 0.595 58.573 58.200 -0.370 0.000 0.941 277 S CB -1.479 61.372 63.200 -0.581 0.000 0.951 277 S HN 1.222 nan 8.310 nan 0.000 0.539 278 G N 0.862 109.559 108.800 -0.170 0.000 2.371 278 G HA2 0.624 4.583 3.960 -0.001 0.000 0.326 278 G HA3 0.624 4.583 3.960 -0.001 0.000 0.326 278 G C -0.305 174.585 174.900 -0.018 0.000 1.127 278 G CA 0.117 45.170 45.100 -0.078 0.000 0.885 278 G HN 0.798 nan 8.290 nan 0.000 0.477 279 S N -0.441 115.268 115.700 0.015 0.000 2.548 279 S HA 0.759 5.228 4.470 -0.001 0.000 0.286 279 S C -1.087 173.660 174.600 0.244 0.000 1.098 279 S CA -0.790 57.468 58.200 0.097 0.000 0.930 279 S CB 2.280 65.437 63.200 -0.072 0.000 1.070 279 S HN 0.658 nan 8.310 nan 0.000 0.480 280 V N 2.676 122.759 119.914 0.283 0.000 2.623 280 V HA 0.536 4.656 4.120 -0.001 0.000 0.304 280 V C -1.311 174.665 176.094 -0.197 0.000 1.054 280 V CA -0.621 61.726 62.300 0.078 0.000 0.882 280 V CB 1.582 33.404 31.823 -0.001 0.000 1.002 280 V HN 0.899 nan 8.190 nan 0.000 0.424 281 L N 4.653 125.589 121.223 -0.478 0.000 2.295 281 L HA 0.704 5.044 4.340 -0.001 0.000 0.281 281 L C 0.008 176.703 176.870 -0.292 0.000 1.018 281 L CA 0.444 54.879 54.840 -0.675 0.000 0.841 281 L CB 1.432 42.807 42.059 -1.140 0.000 1.218 281 L HN 0.659 nan 8.230 nan 0.000 0.424 282 S N 4.463 119.965 115.700 -0.329 0.000 2.475 282 S HA 0.754 5.224 4.470 -0.001 0.000 0.298 282 S C -0.839 173.786 174.600 0.041 0.000 1.119 282 S CA -0.407 57.740 58.200 -0.088 0.000 1.085 282 S CB 0.667 63.805 63.200 -0.103 0.000 1.028 282 S HN 0.737 nan 8.310 nan 0.000 0.489 283 E N 1.875 122.197 120.200 0.204 0.000 2.304 283 E HA 0.480 4.829 4.350 -0.001 0.000 0.277 283 E C -0.003 176.763 176.600 0.277 0.000 0.898 283 E CA -0.745 55.785 56.400 0.216 0.000 0.764 283 E CB 1.523 31.360 29.700 0.227 0.000 1.216 283 E HN 0.897 nan 8.360 nan 0.000 0.419 284 G N 3.003 111.937 108.800 0.224 0.000 2.395 284 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.300 284 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.300 284 G C -0.365 174.662 174.900 0.212 0.000 0.998 284 G CA 0.136 45.362 45.100 0.209 0.000 1.046 284 G HN 0.411 nan 8.290 nan 0.000 0.513 285 N N -0.377 118.462 118.700 0.232 0.000 2.487 285 N HA 0.512 5.252 4.740 -0.001 0.000 0.292 285 N C -0.256 175.290 175.510 0.060 0.000 1.108 285 N CA -0.123 53.034 53.050 0.178 0.000 0.956 285 N CB 1.723 40.346 38.487 0.228 0.000 1.176 285 N HN 0.205 nan 8.380 nan 0.000 0.484 286 S N 1.546 117.242 115.700 -0.008 0.000 2.433 286 S HA 0.533 5.003 4.470 -0.001 0.000 0.310 286 S C -1.235 173.309 174.600 -0.092 0.000 1.097 286 S CA -0.582 57.623 58.200 0.008 0.000 1.103 286 S CB -0.306 62.915 63.200 0.035 0.000 0.992 286 S HN 0.298 nan 8.310 nan 0.000 0.469 287 F N 3.227 123.265 119.950 0.147 0.000 2.382 287 F HA 0.342 4.868 4.527 -0.001 0.000 0.361 287 F C 0.588 176.396 175.800 0.013 0.000 1.109 287 F CA -0.539 57.502 58.000 0.068 0.000 1.031 287 F CB 1.963 40.941 39.000 -0.036 0.000 1.234 287 F HN 0.365 nan 8.300 nan 0.000 0.445 288 T N 5.576 120.219 114.554 0.149 0.000 3.053 288 T HA 0.473 4.822 4.350 -0.001 0.000 0.363 288 T C -0.335 174.367 174.700 0.004 0.000 1.239 288 T CA -0.332 61.809 62.100 0.068 0.000 1.071 288 T CB 0.046 68.944 68.868 0.051 0.000 1.089 288 T HN 0.132 nan 8.240 nan 0.000 0.527 289 I N 2.903 123.442 120.570 -0.052 0.000 2.382 289 I HA 0.511 4.680 4.170 -0.001 0.000 0.285 289 I C 0.744 176.818 176.117 -0.072 0.000 1.007 289 I CA -1.268 59.937 61.300 -0.158 0.000 1.142 289 I CB 0.628 38.390 38.000 -0.396 0.000 1.289 289 I HN 0.511 nan 8.210 nan 0.000 0.453 290 A N 5.766 128.567 122.820 -0.032 0.000 2.425 290 A HA 0.305 4.624 4.320 -0.001 0.000 0.242 290 A C 0.990 178.579 177.584 0.007 0.000 1.077 290 A CA 0.017 52.053 52.037 -0.001 0.000 0.781 290 A CB -0.022 18.986 19.000 0.015 0.000 1.020 290 A HN 0.856 nan 8.150 nan 0.000 0.494 291 N N -1.967 116.742 118.700 0.015 0.000 2.741 291 N HA -0.160 4.579 4.740 -0.001 0.000 0.250 291 N C -0.799 174.727 175.510 0.026 0.000 1.115 291 N CA 1.202 54.267 53.050 0.024 0.000 0.724 291 N CB -1.303 37.206 38.487 0.036 0.000 1.090 291 N HN 0.583 nan 8.380 nan 0.000 0.558 292 L N 0.441 121.670 121.223 0.011 0.000 2.342 292 L HA 0.450 4.789 4.340 -0.001 0.000 0.276 292 L C 0.133 177.006 176.870 0.005 0.000 0.997 292 L CA -0.596 54.249 54.840 0.009 0.000 0.838 292 L CB 1.774 43.820 42.059 -0.022 0.000 1.224 292 L HN 0.089 nan 8.230 nan 0.000 0.416 293 S N 3.204 118.910 115.700 0.011 0.000 2.564 293 S HA 0.433 4.903 4.470 -0.001 0.000 0.278 293 S C 1.580 176.184 174.600 0.006 0.000 1.333 293 S CA 0.170 58.376 58.200 0.010 0.000 1.048 293 S CB 1.143 64.350 63.200 0.011 0.000 0.900 293 S HN 0.893 nan 8.310 nan 0.000 0.505 294 A N 3.861 126.687 122.820 0.009 0.000 1.986 294 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 294 A C 2.291 179.881 177.584 0.010 0.000 1.171 294 A CA 2.212 54.256 52.037 0.011 0.000 0.640 294 A CB -1.144 17.866 19.000 0.017 0.000 0.811 294 A HN 1.230 nan 8.150 nan 0.000 0.451 295 S N -1.156 114.549 115.700 0.009 0.000 2.561 295 S HA 0.063 4.533 4.470 -0.001 0.000 0.225 295 S C 1.003 175.606 174.600 0.004 0.000 0.977 295 S CA 0.812 59.017 58.200 0.008 0.000 0.926 295 S CB -0.122 63.083 63.200 0.007 0.000 0.769 295 S HN 0.555 nan 8.310 nan 0.000 0.533 296 K N 0.788 121.189 120.400 0.003 0.000 2.832 296 K HA 0.486 4.806 4.320 -0.001 0.000 0.211 296 K C 1.175 177.770 176.600 -0.008 0.000 1.112 296 K CA 0.196 56.483 56.287 0.000 0.000 1.108 296 K CB 0.466 32.970 32.500 0.007 0.000 0.899 296 K HN 0.364 nan 8.250 nan 0.000 0.464 297 A N -0.002 122.809 122.820 -0.015 0.000 1.969 297 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 297 A C 1.833 179.381 177.584 -0.060 0.000 1.169 297 A CA 0.959 52.970 52.037 -0.044 0.000 0.635 297 A CB -0.504 18.481 19.000 -0.026 0.000 0.810 297 A HN 0.518 nan 8.150 nan 0.000 0.445 298 C N -0.494 118.793 119.300 -0.023 0.000 2.460 298 C HA 0.126 4.585 4.460 -0.001 0.000 0.291 298 C C 2.979 177.941 174.990 -0.046 0.000 1.493 298 C CA 1.160 60.168 59.018 -0.016 0.000 1.748 298 C CB -1.682 26.065 27.740 0.013 0.000 1.656 298 C HN 0.733 nan 8.230 nan 0.000 0.576 299 K N 0.473 120.851 120.400 -0.037 0.000 2.365 299 K HA 0.015 4.335 4.320 -0.001 0.000 0.199 299 K C 1.770 178.376 176.600 0.010 0.000 1.045 299 K CA 1.516 57.799 56.287 -0.007 0.000 0.962 299 K CB -0.891 31.640 32.500 0.053 0.000 0.759 299 K HN 0.635 nan 8.250 nan 0.000 0.469 300 V N -1.946 117.921 119.914 -0.077 0.000 2.970 300 V HA 0.141 4.260 4.120 -0.001 0.000 0.260 300 V C 0.698 176.706 176.094 -0.144 0.000 1.100 300 V CA 0.422 62.628 62.300 -0.158 0.000 1.122 300 V CB -0.407 30.989 31.823 -0.712 0.000 0.721 300 V HN 0.167 nan 8.190 nan 0.000 0.483 301 V N 0.904 120.717 119.914 -0.168 0.000 2.407 301 V HA 0.499 4.619 4.120 -0.001 0.000 0.291 301 V C -0.309 175.645 176.094 -0.235 0.000 1.018 301 V CA -0.938 61.189 62.300 -0.288 0.000 0.842 301 V CB 1.257 32.606 31.823 -0.790 0.000 0.996 301 V HN 0.426 nan 8.190 nan 0.000 0.426 302 K N 3.952 124.155 120.400 -0.329 0.000 2.274 302 K HA 0.517 4.837 4.320 -0.001 0.000 0.262 302 K C -0.395 175.888 176.600 -0.529 0.000 0.961 302 K CA -0.720 55.217 56.287 -0.583 0.000 0.833 302 K CB 1.599 33.347 32.500 -1.254 0.000 1.102 302 K HN 0.743 nan 8.250 nan 0.000 0.436 303 K N 3.731 123.925 120.400 -0.343 0.000 2.174 303 K HA 0.225 4.545 4.320 -0.001 0.000 0.275 303 K C -0.775 175.483 176.600 -0.569 0.000 1.015 303 K CA -0.167 56.020 56.287 -0.166 0.000 0.933 303 K CB 0.566 32.996 32.500 -0.117 0.000 1.025 303 K HN 0.455 nan 8.250 nan 0.000 0.463 304 F N 1.696 121.634 119.950 -0.019 0.000 1.997 304 F HA 0.251 4.778 4.527 -0.001 0.000 0.217 304 F C 0.896 176.673 175.800 -0.040 0.000 1.228 304 F CA -0.349 57.620 58.000 -0.052 0.000 1.297 304 F CB 0.027 38.995 39.000 -0.053 0.000 1.821 304 F HN 0.532 nan 8.300 nan 0.000 0.270 305 N N -0.695 118.119 118.700 0.190 0.000 2.177 305 N HA 0.283 5.023 4.740 -0.001 0.000 0.218 305 N C 0.178 175.707 175.510 0.032 0.000 1.182 305 N CA 0.114 53.204 53.050 0.066 0.000 0.882 305 N CB 0.965 39.470 38.487 0.029 0.000 1.052 305 N HN 0.340 nan 8.380 nan 0.000 0.519 306 G N -0.710 108.138 108.800 0.081 0.000 2.613 306 G HA2 0.443 4.402 3.960 -0.001 0.000 0.303 306 G HA3 0.443 4.402 3.960 -0.001 0.000 0.303 306 G C 0.422 175.406 174.900 0.140 0.000 1.312 306 G CA -0.303 44.839 45.100 0.069 0.000 1.036 306 G HN 0.148 nan 8.290 nan 0.000 0.513 307 S N -1.866 113.936 115.700 0.170 0.000 2.700 307 S HA 0.226 4.695 4.470 -0.001 0.000 0.272 307 S C 0.126 174.937 174.600 0.351 0.000 1.052 307 S CA -0.249 58.108 58.200 0.261 0.000 1.317 307 S CB 0.328 63.586 63.200 0.096 0.000 1.212 307 S HN 0.323 nan 8.310 nan 0.000 0.675 308 I N 3.103 123.804 120.570 0.219 0.000 2.312 308 I HA 0.614 4.784 4.170 -0.001 0.000 0.291 308 I C -0.843 175.390 176.117 0.193 0.000 1.031 308 I CA -0.593 60.808 61.300 0.168 0.000 1.293 308 I CB 0.288 38.309 38.000 0.034 0.000 1.403 308 I HN 0.390 nan 8.210 nan 0.000 0.484 309 F N 4.973 124.918 119.950 -0.008 0.000 2.639 309 F HA 0.471 4.997 4.527 -0.001 0.000 0.326 309 F C -1.059 174.710 175.800 -0.052 0.000 1.150 309 F CA -0.170 57.722 58.000 -0.181 0.000 1.057 309 F CB 1.606 40.156 39.000 -0.750 0.000 1.300 309 F HN 0.329 nan 8.300 nan 0.000 0.486 310 S N 4.875 120.031 115.700 -0.906 0.000 2.541 310 S HA 0.482 4.951 4.470 -0.001 0.000 0.280 310 S C -1.980 172.122 174.600 -0.831 0.000 1.112 310 S CA -0.737 57.073 58.200 -0.651 0.000 0.925 310 S CB 2.091 65.150 63.200 -0.235 0.000 1.067 310 S HN 0.694 nan 8.310 nan 0.000 0.479 311 D N 1.869 121.982 120.400 -0.479 0.000 2.896 311 D HA 0.286 4.926 4.640 -0.001 0.000 0.241 311 D C -1.603 174.660 176.300 -0.062 0.000 1.188 311 D CA -0.466 53.390 54.000 -0.241 0.000 0.879 311 D CB 1.157 41.911 40.800 -0.076 0.000 1.553 311 D HN 0.445 nan 8.370 nan 0.000 0.515 312 N N 1.583 120.279 118.700 -0.006 0.000 2.461 312 N HA 0.403 5.142 4.740 -0.001 0.000 0.284 312 N C 0.551 176.110 175.510 0.082 0.000 1.049 312 N CA -0.155 52.914 53.050 0.033 0.000 0.889 312 N CB 1.820 40.318 38.487 0.018 0.000 1.365 312 N HN 0.776 nan 8.380 nan 0.000 0.499 313 G N 0.974 109.828 108.800 0.090 0.000 2.148 313 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 313 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 313 G C 0.033 175.020 174.900 0.145 0.000 0.981 313 G CA 0.201 45.366 45.100 0.108 0.000 0.670 313 G HN 0.506 nan 8.290 nan 0.000 0.528 314 S N -1.098 114.712 115.700 0.184 0.000 2.617 314 S HA 0.655 5.125 4.470 -0.001 0.000 0.269 314 S C 0.500 175.241 174.600 0.235 0.000 1.292 314 S CA -0.173 58.179 58.200 0.254 0.000 1.010 314 S CB 2.110 65.546 63.200 0.394 0.000 0.944 314 S HN 0.708 nan 8.310 nan 0.000 0.536 315 V N 2.557 122.628 119.914 0.261 0.000 2.769 315 V HA 0.588 4.708 4.120 -0.001 0.000 0.312 315 V C -0.886 175.372 176.094 0.274 0.000 1.061 315 V CA -0.828 61.599 62.300 0.212 0.000 0.931 315 V CB 1.697 33.609 31.823 0.148 0.000 1.010 315 V HN 0.645 nan 8.190 nan 0.000 0.433 316 L N 4.213 125.546 121.223 0.184 0.000 2.372 316 L HA 0.643 4.982 4.340 -0.001 0.000 0.273 316 L C 0.108 177.037 176.870 0.098 0.000 0.989 316 L CA 0.053 54.986 54.840 0.155 0.000 0.841 316 L CB 0.969 43.073 42.059 0.074 0.000 1.225 316 L HN 0.681 nan 8.230 nan 0.000 0.414 317 N N 4.278 123.035 118.700 0.095 0.000 2.727 317 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 317 N C 0.937 176.481 175.510 0.058 0.000 1.048 317 N CA 1.362 54.449 53.050 0.061 0.000 0.714 317 N CB -1.272 37.239 38.487 0.039 0.000 0.959 317 N HN 1.319 nan 8.380 nan 0.000 0.544 318 G N -2.288 106.554 108.800 0.069 0.000 2.159 318 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.256 318 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.256 318 G C -0.165 174.771 174.900 0.059 0.000 0.977 318 G CA 0.482 45.618 45.100 0.060 0.000 0.652 318 G HN 0.627 nan 8.290 nan 0.000 0.531 319 S N -0.086 115.654 115.700 0.068 0.000 2.614 319 S HA 0.756 5.225 4.470 -0.001 0.000 0.288 319 S C 0.368 175.014 174.600 0.076 0.000 1.137 319 S CA 0.061 58.298 58.200 0.062 0.000 0.992 319 S CB 1.785 65.014 63.200 0.049 0.000 1.026 319 S HN 1.767 nan 8.310 nan 0.000 0.486 320 A N 2.414 125.279 122.820 0.074 0.000 2.591 320 A HA 0.291 4.611 4.320 -0.001 0.000 0.244 320 A C 0.225 177.857 177.584 0.080 0.000 1.031 320 A CA 0.242 52.329 52.037 0.083 0.000 0.767 320 A CB -0.104 18.937 19.000 0.069 0.000 0.942 320 A HN 0.773 nan 8.150 nan 0.000 0.514 321 V N 3.163 123.136 119.914 0.099 0.000 2.667 321 V HA 0.482 4.601 4.120 -0.001 0.000 0.308 321 V C -0.641 175.506 176.094 0.087 0.000 1.048 321 V CA -0.749 61.602 62.300 0.085 0.000 0.928 321 V CB 1.908 33.782 31.823 0.084 0.000 1.004 321 V HN 0.945 nan 8.190 nan 0.000 0.444 322 D N 5.156 125.599 120.400 0.072 0.000 2.443 322 D HA 0.304 4.943 4.640 -0.001 0.000 0.221 322 D C -0.040 176.315 176.300 0.093 0.000 1.097 322 D CA -0.023 54.023 54.000 0.077 0.000 0.865 322 D CB 0.990 41.826 40.800 0.060 0.000 1.034 322 D HN 0.528 nan 8.370 nan 0.000 0.511 323 L N 2.785 124.085 121.223 0.128 0.000 3.094 323 L HA 0.196 4.535 4.340 -0.001 0.000 0.254 323 L C 1.113 178.126 176.870 0.240 0.000 1.298 323 L CA -0.113 54.843 54.840 0.194 0.000 1.050 323 L CB 0.339 42.558 42.059 0.267 0.000 1.420 323 L HN 0.178 nan 8.230 nan 0.000 0.548 324 S N -0.377 115.417 115.700 0.158 0.000 2.539 324 S HA 0.145 4.615 4.470 -0.001 0.000 0.221 324 S C 1.472 176.161 174.600 0.148 0.000 0.987 324 S CA 0.294 58.580 58.200 0.143 0.000 0.929 324 S CB 0.779 64.028 63.200 0.081 0.000 0.832 324 S HN 0.509 nan 8.310 nan 0.000 0.492 325 G N -0.179 108.702 108.800 0.135 0.000 4.044 325 G HA2 0.202 4.161 3.960 -0.001 0.000 0.297 325 G HA3 0.202 4.161 3.960 -0.001 0.000 0.297 325 G C 0.514 175.473 174.900 0.098 0.000 1.101 325 G CA -0.116 45.042 45.100 0.098 0.000 0.884 325 G HN 0.474 nan 8.290 nan 0.000 0.538 326 C N -0.093 119.316 119.300 0.182 0.000 2.626 326 C HA 0.489 4.949 4.460 -0.001 0.000 0.266 326 C C 1.960 176.949 174.990 -0.002 0.000 1.317 326 C CA 0.328 59.446 59.018 0.167 0.000 1.716 326 C CB -0.788 27.151 27.740 0.333 0.000 1.819 326 C HN 0.830 nan 8.230 nan 0.000 0.578 327 G N 0.125 108.902 108.800 -0.039 0.000 2.309 327 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.183 327 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.183 327 G C -0.484 174.080 174.900 -0.560 0.000 1.063 327 G CA -0.554 44.365 45.100 -0.302 0.000 0.768 327 G HN 0.383 nan 8.290 nan 0.000 0.490 328 F N -0.053 119.933 119.950 0.061 0.000 2.629 328 F HA 0.768 5.295 4.527 -0.001 0.000 0.316 328 F C 0.648 176.493 175.800 0.075 0.000 1.081 328 F CA -0.906 57.146 58.000 0.086 0.000 0.954 328 F CB 1.906 41.024 39.000 0.196 0.000 1.337 328 F HN 0.059 nan 8.300 nan 0.000 0.474 329 S N 0.537 116.406 115.700 0.281 0.000 2.616 329 S HA 0.690 5.160 4.470 -0.001 0.000 0.277 329 S C -0.219 174.471 174.600 0.150 0.000 1.234 329 S CA -0.758 57.534 58.200 0.153 0.000 1.028 329 S CB 1.444 64.699 63.200 0.093 0.000 0.988 329 S HN 0.748 nan 8.310 nan 0.000 0.522 330 A N 1.698 124.573 122.820 0.092 0.000 2.462 330 A HA 0.278 4.597 4.320 -0.001 0.000 0.243 330 A C -0.485 177.143 177.584 0.073 0.000 1.076 330 A CA -0.101 51.979 52.037 0.072 0.000 0.773 330 A CB -0.280 18.750 19.000 0.049 0.000 1.010 330 A HN 0.762 nan 8.150 nan 0.000 0.493 331 Y N 2.601 122.866 120.300 -0.059 0.000 2.537 331 Y HA 0.265 4.814 4.550 -0.001 0.000 0.339 331 Y C 1.600 177.474 175.900 -0.044 0.000 1.066 331 Y CA 1.035 59.099 58.100 -0.061 0.000 1.357 331 Y CB 0.794 39.187 38.460 -0.112 0.000 1.175 331 Y HN 0.778 nan 8.280 nan 0.000 0.525 332 T N -0.278 114.207 114.554 -0.115 0.000 2.999 332 T HA 0.104 4.453 4.350 -0.001 0.000 0.247 332 T C 0.721 175.400 174.700 -0.035 0.000 1.012 332 T CA 0.312 62.394 62.100 -0.030 0.000 1.048 332 T CB -0.684 68.156 68.868 -0.047 0.000 1.020 332 T HN 0.595 nan 8.240 nan 0.000 0.478 333 S N 2.555 118.140 115.700 -0.191 0.000 2.559 333 S HA 0.188 4.657 4.470 -0.001 0.000 0.282 333 S C 0.114 174.789 174.600 0.125 0.000 1.336 333 S CA -0.809 57.354 58.200 -0.061 0.000 1.037 333 S CB 0.134 63.256 63.200 -0.131 0.000 0.853 333 S HN 0.866 nan 8.310 nan 0.000 0.523 334 K N 0.264 120.732 120.400 0.114 0.000 2.087 334 K HA 0.562 4.881 4.320 -0.001 0.000 0.255 334 K C -1.083 175.576 176.600 0.098 0.000 0.988 334 K CA -0.927 55.415 56.287 0.091 0.000 0.915 334 K CB 0.415 32.934 32.500 0.032 0.000 1.043 334 K HN 0.405 nan 8.250 nan 0.000 0.457 335 I N 3.564 124.097 120.570 -0.061 0.000 2.304 335 I HA 0.129 4.298 4.170 -0.001 0.000 0.291 335 I C -1.303 174.584 176.117 -0.383 0.000 1.018 335 I CA -2.635 58.480 61.300 -0.309 0.000 1.260 335 I CB 1.262 38.920 38.000 -0.570 0.000 1.390 335 I HN 0.700 nan 8.210 nan 0.000 0.475 336 P HA -0.137 nan 4.420 nan 0.000 0.222 336 P C -0.321 176.850 177.300 -0.213 0.000 1.147 336 P CA 1.188 64.136 63.100 -0.253 0.000 0.790 336 P CB -0.071 31.513 31.700 -0.194 0.000 0.780 337 Y N -1.509 118.692 120.300 -0.164 0.000 2.528 337 Y HA 0.635 5.184 4.550 -0.001 0.000 0.335 337 Y C 0.435 176.355 175.900 0.033 0.000 1.093 337 Y CA -2.091 55.963 58.100 -0.076 0.000 1.134 337 Y CB 0.487 38.885 38.460 -0.105 0.000 1.253 337 Y HN -0.353 nan 8.280 nan 0.000 0.478 338 I N 3.082 123.757 120.570 0.176 0.000 2.581 338 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 338 I C -0.881 175.365 176.117 0.215 0.000 1.047 338 I CA -0.581 60.752 61.300 0.055 0.000 1.374 338 I CB 0.798 38.786 38.000 -0.021 0.000 1.423 338 I HN 0.817 nan 8.210 nan 0.000 0.549 339 Y N 1.953 122.235 120.300 -0.029 0.000 2.592 339 Y HA 0.466 5.015 4.550 -0.001 0.000 0.334 339 Y C -1.426 174.394 175.900 -0.133 0.000 1.136 339 Y CA -1.672 56.383 58.100 -0.076 0.000 1.042 339 Y CB 0.921 39.289 38.460 -0.154 0.000 1.325 339 Y HN 0.420 nan 8.280 nan 0.000 0.457 340 D N 2.262 122.661 120.400 -0.002 0.000 2.454 340 D HA 0.410 5.049 4.640 -0.001 0.000 0.225 340 D C -1.086 175.277 176.300 0.105 0.000 1.081 340 D CA -0.390 53.593 54.000 -0.028 0.000 0.864 340 D CB 1.265 42.059 40.800 -0.010 0.000 1.040 340 D HN 0.602 nan 8.370 nan 0.000 0.517 341 V N 3.854 123.821 119.914 0.089 0.000 2.405 341 V HA 0.238 4.358 4.120 -0.001 0.000 0.264 341 V C 0.664 176.844 176.094 0.143 0.000 1.048 341 V CA -0.615 61.813 62.300 0.214 0.000 0.966 341 V CB 0.368 32.313 31.823 0.204 0.000 1.015 341 V HN 0.459 nan 8.190 nan 0.000 0.477 342 Q N 6.270 126.167 119.800 0.160 0.000 2.299 342 Q HA 0.327 4.667 4.340 -0.001 0.000 0.246 342 Q C -2.209 173.853 176.000 0.104 0.000 0.935 342 Q CA -1.743 54.122 55.803 0.103 0.000 0.887 342 Q CB 1.220 30.011 28.738 0.089 0.000 1.223 342 Q HN 0.548 nan 8.270 nan 0.000 0.439 343 P HA -0.064 nan 4.420 nan 0.000 0.268 343 P C -0.847 176.500 177.300 0.079 0.000 1.204 343 P CA -0.117 63.029 63.100 0.076 0.000 0.768 343 P CB 0.537 32.270 31.700 0.055 0.000 0.842 344 M N 4.396 124.050 119.600 0.090 0.000 2.220 344 M HA 0.206 4.685 4.480 -0.001 0.000 0.343 344 M C 0.034 176.375 176.300 0.070 0.000 1.470 344 M CA 0.515 55.866 55.300 0.085 0.000 1.161 344 M CB -0.569 32.093 32.600 0.104 0.000 1.737 344 M HN 0.490 nan 8.290 nan 0.000 0.464 345 T N 0.343 114.931 114.554 0.057 0.000 2.907 345 T HA 0.485 4.834 4.350 -0.001 0.000 0.290 345 T C 0.851 175.575 174.700 0.040 0.000 1.066 345 T CA -0.488 61.640 62.100 0.047 0.000 1.012 345 T CB 1.088 69.980 68.868 0.040 0.000 1.184 345 T HN 0.535 nan 8.240 nan 0.000 0.522 346 T N 0.487 115.062 114.554 0.036 0.000 2.759 346 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 346 T C 1.688 176.403 174.700 0.024 0.000 1.042 346 T CA 1.908 64.026 62.100 0.030 0.000 1.140 346 T CB -0.428 68.456 68.868 0.027 0.000 0.864 346 T HN 0.781 nan 8.240 nan 0.000 0.455 347 E N 0.702 120.916 120.200 0.024 0.000 2.051 347 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 347 E C 1.958 178.570 176.600 0.020 0.000 0.991 347 E CA 0.676 57.088 56.400 0.020 0.000 0.799 347 E CB -0.484 29.229 29.700 0.021 0.000 0.748 347 E HN 0.308 nan 8.360 nan 0.000 0.449 348 L N 0.095 121.333 121.223 0.025 0.000 2.027 348 L HA -0.033 4.307 4.340 -0.001 0.000 0.206 348 L C 2.143 179.022 176.870 0.015 0.000 1.074 348 L CA 2.158 57.014 54.840 0.026 0.000 0.745 348 L CB -0.893 41.189 42.059 0.038 0.000 0.898 348 L HN 0.179 nan 8.230 nan 0.000 0.433 349 A N -1.159 121.670 122.820 0.016 0.000 1.940 349 A HA -0.280 4.040 4.320 -0.001 0.000 0.219 349 A C 2.261 179.839 177.584 -0.010 0.000 1.176 349 A CA 1.836 53.874 52.037 0.002 0.000 0.631 349 A CB -0.673 18.335 19.000 0.013 0.000 0.814 349 A HN 0.566 nan 8.150 nan 0.000 0.446 350 Q N -0.224 119.575 119.800 -0.000 0.000 2.079 350 Q HA -0.075 4.265 4.340 -0.001 0.000 0.200 350 Q C 2.280 178.276 176.000 -0.007 0.000 0.974 350 Q CA 1.993 57.794 55.803 -0.004 0.000 0.840 350 Q CB -0.564 28.176 28.738 0.004 0.000 0.898 350 Q HN 0.520 nan 8.270 nan 0.000 0.430 351 S N -0.466 115.233 115.700 -0.001 0.000 2.368 351 S HA -0.048 4.421 4.470 -0.001 0.000 0.224 351 S C 1.803 176.399 174.600 -0.008 0.000 1.029 351 S CA 1.071 59.273 58.200 0.002 0.000 0.988 351 S CB -0.423 62.784 63.200 0.012 0.000 0.838 351 S HN 0.597 nan 8.310 nan 0.000 0.462 352 I N 0.581 121.139 120.570 -0.020 0.000 2.394 352 I HA -0.130 4.040 4.170 -0.001 0.000 0.251 352 I C 1.867 177.939 176.117 -0.075 0.000 1.136 352 I CA 1.508 62.779 61.300 -0.048 0.000 1.425 352 I CB -0.501 37.460 38.000 -0.064 0.000 1.079 352 I HN 0.248 nan 8.210 nan 0.000 0.425 353 T N 1.034 115.549 114.554 -0.064 0.000 2.821 353 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 353 T C 1.422 176.092 174.700 -0.050 0.000 1.046 353 T CA 1.560 63.617 62.100 -0.072 0.000 1.139 353 T CB -0.284 68.552 68.868 -0.053 0.000 0.871 353 T HN 0.447 nan 8.240 nan 0.000 0.454 354 D N 1.156 121.540 120.400 -0.026 0.000 2.117 354 D HA -0.058 4.581 4.640 -0.001 0.000 0.197 354 D C 2.040 178.341 176.300 0.002 0.000 0.987 354 D CA 0.977 54.971 54.000 -0.010 0.000 0.829 354 D CB -0.389 40.411 40.800 0.000 0.000 0.961 354 D HN 0.247 nan 8.370 nan 0.000 0.460 355 N N 0.129 118.832 118.700 0.006 0.000 2.416 355 N HA 0.020 4.759 4.740 -0.001 0.000 0.177 355 N C -0.051 175.477 175.510 0.030 0.000 1.036 355 N CA 0.215 53.297 53.050 0.053 0.000 0.901 355 N CB 0.099 38.623 38.487 0.063 0.000 0.976 355 N HN 0.007 nan 8.380 nan 0.000 0.444 356 A N -0.217 122.559 122.820 -0.075 0.000 2.462 356 A HA 0.536 4.856 4.320 -0.001 0.000 0.243 356 A C 0.906 178.432 177.584 -0.097 0.000 1.076 356 A CA 0.473 52.413 52.037 -0.163 0.000 0.773 356 A CB -0.612 18.252 19.000 -0.228 0.000 1.010 356 A HN 0.552 nan 8.150 nan 0.000 0.493 357 G N 0.656 109.380 108.800 -0.126 0.000 2.661 357 G HA2 0.291 4.251 3.960 -0.001 0.000 0.685 357 G HA3 0.291 4.251 3.960 -0.001 0.000 0.685 357 G C -0.019 174.918 174.900 0.061 0.000 1.298 357 G CA -0.091 44.971 45.100 -0.064 0.000 0.855 357 G HN 2.236 nan 8.290 nan 0.000 0.560 358 S N -0.420 115.298 115.700 0.031 0.000 2.585 358 S HA 0.622 5.091 4.470 -0.001 0.000 0.273 358 S C 1.684 176.301 174.600 0.029 0.000 1.339 358 S CA 1.078 59.303 58.200 0.042 0.000 1.028 358 S CB 1.428 64.656 63.200 0.047 0.000 0.906 358 S HN 2.897 nan 8.310 nan 0.000 0.528 359 G N 1.350 110.137 108.800 -0.021 0.000 2.176 359 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.253 359 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.253 359 G C 0.533 175.399 174.900 -0.057 0.000 0.979 359 G CA 0.308 45.384 45.100 -0.039 0.000 0.641 359 G HN 0.628 nan 8.290 nan 0.000 0.530 360 K N 0.016 120.375 120.400 -0.068 0.000 2.373 360 K HA 0.408 4.728 4.320 -0.001 0.000 0.202 360 K C 1.583 177.981 176.600 -0.336 0.000 1.025 360 K CA -0.324 55.916 56.287 -0.078 0.000 1.115 360 K CB 0.405 32.973 32.500 0.114 0.000 0.858 360 K HN 0.484 nan 8.250 nan 0.000 0.525 361 L N 0.000 120.910 121.223 -0.521 0.000 2.949 361 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 361 L CA 0.000 54.480 54.840 -0.600 0.000 0.813 361 L CB 0.000 41.838 42.059 -0.369 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502