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 1mjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAPS VPVTPGESVS IScRSSSNGN TYLYWFLQRP GQSPQLLIYR DATA SEQUENCE MSNLASGVPD RFSGSGSGTA FTLRISRVEA EDVGVYYcLQ HLEYPFTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.328 176.300 0.047 0.000 2.045 1 D CA 0.000 54.025 54.000 0.042 0.000 0.868 1 D CB 0.000 40.828 40.800 0.047 0.000 0.688 2 I N 1.047 121.649 120.570 0.054 0.000 2.371 2 I HA 0.296 4.466 4.170 0.000 0.000 0.290 2 I C -0.009 176.149 176.117 0.069 0.000 1.028 2 I CA -0.759 60.577 61.300 0.059 0.000 1.345 2 I CB 1.019 39.054 38.000 0.059 0.000 1.407 2 I HN 0.013 nan 8.210 nan 0.000 0.501 3 V N 7.395 127.351 119.914 0.070 0.000 2.383 3 V HA 0.290 4.410 4.120 0.000 0.000 0.275 3 V C 0.320 176.468 176.094 0.090 0.000 1.036 3 V CA -0.502 61.845 62.300 0.078 0.000 0.889 3 V CB 1.231 33.095 31.823 0.068 0.000 0.985 3 V HN 0.568 nan 8.190 nan 0.000 0.459 4 M N 4.126 123.787 119.600 0.101 0.000 2.061 4 M HA 0.360 4.840 4.480 0.000 0.000 0.346 4 M C -0.068 176.303 176.300 0.119 0.000 1.112 4 M CA -0.082 55.284 55.300 0.111 0.000 1.021 4 M CB 0.905 33.566 32.600 0.101 0.000 1.530 4 M HN 0.532 nan 8.290 nan 0.000 0.437 5 T N 3.830 118.453 114.554 0.116 0.000 2.756 5 T HA 0.401 4.751 4.350 0.000 0.000 0.290 5 T C 0.158 174.934 174.700 0.128 0.000 0.985 5 T CA -0.514 61.652 62.100 0.111 0.000 0.955 5 T CB 0.914 69.835 68.868 0.088 0.000 0.930 5 T HN 0.460 nan 8.240 nan 0.000 0.451 6 Q N 1.949 121.830 119.800 0.135 0.000 2.466 6 Q HA 0.437 4.777 4.340 0.000 0.000 0.242 6 Q C 1.090 177.161 176.000 0.119 0.000 1.046 6 Q CA -0.609 55.288 55.803 0.155 0.000 0.841 6 Q CB 1.307 30.152 28.738 0.178 0.000 1.193 6 Q HN 0.871 nan 8.270 nan 0.000 0.508 7 A N 2.461 125.344 122.820 0.106 0.000 1.986 7 A HA -0.082 4.238 4.320 0.000 0.000 0.220 7 A C 1.087 178.713 177.584 0.070 0.000 1.171 7 A CA 1.612 53.696 52.037 0.079 0.000 0.640 7 A CB 0.024 19.064 19.000 0.067 0.000 0.811 7 A HN 0.634 nan 8.150 nan 0.000 0.451 8 A N -0.409 122.457 122.820 0.078 0.000 2.260 8 A HA 0.595 4.915 4.320 0.000 0.000 0.312 8 A C -1.465 176.157 177.584 0.064 0.000 1.321 8 A CA -1.432 50.644 52.037 0.063 0.000 0.928 8 A CB 0.571 19.605 19.000 0.057 0.000 1.158 8 A HN 0.144 nan 8.150 nan 0.000 0.542 9 P HA -0.044 nan 4.420 nan 0.000 0.217 9 P C 0.510 177.837 177.300 0.045 0.000 1.150 9 P CA 1.274 64.401 63.100 0.046 0.000 0.832 9 P CB 0.405 32.129 31.700 0.040 0.000 0.787 10 S N -1.490 114.238 115.700 0.047 0.000 2.550 10 S HA 0.558 5.028 4.470 0.000 0.000 0.270 10 S C -1.773 172.855 174.600 0.047 0.000 1.145 10 S CA -0.719 57.512 58.200 0.052 0.000 0.852 10 S CB 1.264 64.495 63.200 0.051 0.000 1.119 10 S HN -0.149 nan 8.310 nan 0.000 0.465 11 V N 1.646 121.588 119.914 0.048 0.000 2.623 11 V HA 0.902 5.022 4.120 0.000 0.000 0.304 11 V C -3.061 173.053 176.094 0.033 0.000 1.054 11 V CA -2.012 60.306 62.300 0.030 0.000 0.882 11 V CB 1.944 33.770 31.823 0.006 0.000 1.002 11 V HN 0.717 nan 8.190 nan 0.000 0.424 12 P HA 0.699 nan 4.420 nan 0.000 0.299 12 P C -1.186 176.123 177.300 0.015 0.000 1.323 12 P CA -0.662 62.462 63.100 0.040 0.000 0.896 12 P CB 2.534 34.268 31.700 0.057 0.000 1.081 13 V N 2.232 122.151 119.914 0.008 0.000 3.087 13 V HA 0.609 4.729 4.120 0.000 0.000 0.306 13 V C -0.591 175.492 176.094 -0.019 0.000 1.187 13 V CA -0.509 61.781 62.300 -0.016 0.000 0.999 13 V CB 2.404 34.202 31.823 -0.041 0.000 1.049 13 V HN 0.817 nan 8.190 nan 0.000 0.431 14 T N 3.466 118.002 114.554 -0.029 0.000 2.922 14 T HA 0.639 4.989 4.350 0.000 0.000 0.285 14 T C -2.732 171.934 174.700 -0.057 0.000 1.005 14 T CA -1.945 60.129 62.100 -0.044 0.000 1.061 14 T CB 1.450 70.296 68.868 -0.038 0.000 1.007 14 T HN 0.688 nan 8.240 nan 0.000 0.502 15 P HA 0.180 nan 4.420 nan 0.000 0.263 15 P C 1.100 178.364 177.300 -0.060 0.000 1.175 15 P CA 1.120 64.179 63.100 -0.068 0.000 0.761 15 P CB 0.250 31.903 31.700 -0.078 0.000 0.794 16 G N 2.148 110.910 108.800 -0.063 0.000 2.308 16 G HA2 -0.198 3.762 3.960 0.000 0.000 0.221 16 G HA3 -0.198 3.762 3.960 0.000 0.000 0.221 16 G C 0.118 174.978 174.900 -0.067 0.000 1.032 16 G CA -0.213 44.851 45.100 -0.060 0.000 0.623 16 G HN 0.567 nan 8.290 nan 0.000 0.506 17 E N 1.252 121.411 120.200 -0.067 0.000 2.392 17 E HA 0.493 4.843 4.350 0.000 0.000 0.256 17 E C 0.781 177.323 176.600 -0.096 0.000 1.145 17 E CA 0.312 56.670 56.400 -0.071 0.000 0.929 17 E CB 0.845 30.508 29.700 -0.061 0.000 0.998 17 E HN 0.554 nan 8.360 nan 0.000 0.442 18 S N 0.224 115.863 115.700 -0.101 0.000 2.687 18 S HA 0.607 5.077 4.470 0.000 0.000 0.283 18 S C -0.423 174.098 174.600 -0.132 0.000 1.170 18 S CA -0.851 57.270 58.200 -0.132 0.000 1.008 18 S CB 1.747 64.875 63.200 -0.120 0.000 1.026 18 S HN 0.306 nan 8.310 nan 0.000 0.541 19 V N 0.281 120.092 119.914 -0.171 0.000 3.147 19 V HA 0.811 4.931 4.120 0.000 0.000 0.306 19 V C -1.110 174.866 176.094 -0.196 0.000 1.209 19 V CA -0.316 61.886 62.300 -0.163 0.000 1.023 19 V CB 2.269 33.991 31.823 -0.168 0.000 1.059 19 V HN 1.226 nan 8.190 nan 0.000 0.435 20 S N 5.168 120.770 115.700 -0.162 0.000 2.532 20 S HA 0.746 5.216 4.470 0.000 0.000 0.299 20 S C -1.132 173.377 174.600 -0.152 0.000 1.105 20 S CA -0.594 57.505 58.200 -0.168 0.000 1.018 20 S CB 1.109 64.245 63.200 -0.107 0.000 1.021 20 S HN 0.650 nan 8.310 nan 0.000 0.483 21 I N 4.236 124.678 120.570 -0.213 0.000 2.378 21 I HA 0.377 4.547 4.170 0.000 0.000 0.291 21 I C 0.286 176.434 176.117 0.052 0.000 0.992 21 I CA -0.527 60.703 61.300 -0.116 0.000 1.154 21 I CB 2.163 40.026 38.000 -0.229 0.000 1.315 21 I HN 0.756 nan 8.210 nan 0.000 0.448 22 S N 5.219 121.031 115.700 0.187 0.000 2.608 22 S HA 0.713 5.183 4.470 0.000 0.000 0.291 22 S C -0.660 174.196 174.600 0.426 0.000 1.146 22 S CA -0.639 57.736 58.200 0.291 0.000 1.043 22 S CB 2.042 65.334 63.200 0.153 0.000 1.037 22 S HN 0.793 nan 8.310 nan 0.000 0.520 23 c N 2.654 121.511 118.600 0.428 0.000 2.811 23 c HA 0.715 5.285 4.570 0.000 0.000 0.352 23 c C -1.164 173.097 174.090 0.286 0.000 1.098 23 c CA -0.427 56.088 56.329 0.310 0.000 1.295 23 c CB 0.653 43.238 42.510 0.126 0.000 1.758 23 c HN 1.112 nan 8.230 nan 0.000 0.488 24 R N 3.223 123.836 120.500 0.189 0.000 2.750 24 R HA 0.754 5.094 4.340 0.000 0.000 0.281 24 R C -0.570 175.829 176.300 0.164 0.000 0.972 24 R CA -0.322 55.844 56.100 0.110 0.000 0.912 24 R CB 2.389 32.710 30.300 0.035 0.000 1.187 24 R HN 0.886 nan 8.270 nan 0.000 0.464 25 S N -0.623 115.184 115.700 0.179 0.000 2.578 25 S HA 0.171 4.641 4.470 0.000 0.000 0.301 25 S C 0.856 175.515 174.600 0.098 0.000 1.091 25 S CA -0.722 57.587 58.200 0.182 0.000 1.032 25 S CB 1.859 65.235 63.200 0.292 0.000 1.064 25 S HN 0.671 nan 8.310 nan 0.000 0.508 26 S N 0.623 116.372 115.700 0.083 0.000 2.522 26 S HA 0.015 4.485 4.470 0.000 0.000 0.227 26 S C 1.195 175.825 174.600 0.050 0.000 0.986 26 S CA 0.647 58.881 58.200 0.057 0.000 0.929 26 S CB -0.613 62.619 63.200 0.053 0.000 0.769 26 S HN 1.264 nan 8.310 nan 0.000 0.529 27 S N 0.783 116.508 115.700 0.042 0.000 2.560 27 S HA 0.069 4.539 4.470 0.000 0.000 0.281 27 S C 0.924 175.545 174.600 0.035 0.000 1.075 27 S CA 0.108 58.327 58.200 0.030 0.000 1.295 27 S CB -0.866 62.345 63.200 0.018 0.000 1.156 27 S HN 0.538 nan 8.310 nan 0.000 0.627 28 N N 2.169 120.902 118.700 0.055 0.000 2.449 28 N HA 0.328 5.068 4.740 0.000 0.000 0.191 28 N C 1.386 176.920 175.510 0.039 0.000 1.161 28 N CA 0.978 54.060 53.050 0.053 0.000 0.863 28 N CB -0.308 38.225 38.487 0.077 0.000 0.980 28 N HN 0.814 nan 8.380 nan 0.000 0.458 29 G N -0.860 107.960 108.800 0.032 0.000 2.225 29 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 29 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 29 G C -0.318 174.561 174.900 -0.035 0.000 0.988 29 G CA 0.012 45.114 45.100 0.003 0.000 0.625 29 G HN 0.485 nan 8.290 nan 0.000 0.527 30 N N 0.772 119.441 118.700 -0.051 0.000 2.524 30 N HA 0.516 5.256 4.740 0.000 0.000 0.283 30 N C -0.497 174.853 175.510 -0.265 0.000 1.142 30 N CA 0.305 53.208 53.050 -0.245 0.000 0.984 30 N CB 1.229 39.419 38.487 -0.496 0.000 1.155 30 N HN 0.106 nan 8.380 nan 0.000 0.467 31 T N 2.183 116.526 114.554 -0.352 0.000 2.788 31 T HA 0.231 4.581 4.350 0.000 0.000 0.296 31 T C -0.195 174.226 174.700 -0.465 0.000 1.009 31 T CA -0.317 61.639 62.100 -0.240 0.000 0.949 31 T CB -0.168 68.629 68.868 -0.117 0.000 0.946 31 T HN 0.235 nan 8.240 nan 0.000 0.453 32 Y N 4.226 124.336 120.300 -0.316 0.000 2.623 32 Y HA 0.346 4.896 4.550 -0.000 0.000 0.341 32 Y C 0.268 175.955 175.900 -0.355 0.000 1.292 32 Y CA -0.652 57.150 58.100 -0.498 0.000 1.840 32 Y CB -0.035 37.975 38.460 -0.751 0.000 1.865 32 Y HN 0.298 nan 8.280 nan 0.000 0.440 33 L N 2.952 123.962 121.223 -0.355 0.000 2.438 33 L HA 0.482 4.822 4.340 0.000 0.000 0.270 33 L C -1.703 174.904 176.870 -0.439 0.000 0.972 33 L CA -0.812 53.761 54.840 -0.445 0.000 0.831 33 L CB 1.450 43.021 42.059 -0.814 0.000 1.273 33 L HN 0.310 nan 8.230 nan 0.000 0.405 34 Y N 2.920 123.024 120.300 -0.327 0.000 2.528 34 Y HA 0.443 4.993 4.550 0.000 0.000 0.335 34 Y C -0.875 174.753 175.900 -0.453 0.000 1.093 34 Y CA -0.318 57.548 58.100 -0.391 0.000 1.134 34 Y CB 2.209 40.353 38.460 -0.526 0.000 1.253 34 Y HN 0.564 nan 8.280 nan 0.000 0.478 35 W N 2.612 123.803 121.300 -0.183 0.000 2.839 35 W HA 0.599 5.259 4.660 -0.000 0.000 0.334 35 W C -1.774 174.609 176.519 -0.227 0.000 1.064 35 W CA -0.548 56.781 57.345 -0.026 0.000 1.236 35 W CB 1.336 30.842 29.460 0.077 0.000 1.405 35 W HN 0.207 nan 8.180 nan 0.000 0.478 36 F N 3.183 123.414 119.950 0.468 0.000 2.593 36 F HA 0.652 5.179 4.527 0.000 0.000 0.320 36 F C -0.536 175.397 175.800 0.222 0.000 1.060 36 F CA -1.401 56.760 58.000 0.267 0.000 0.940 36 F CB 1.354 40.460 39.000 0.177 0.000 1.268 36 F HN -0.001 nan 8.300 nan 0.000 0.475 37 L N 2.106 123.455 121.223 0.210 0.000 2.341 37 L HA 0.558 4.898 4.340 0.000 0.000 0.278 37 L C -1.038 175.811 176.870 -0.034 0.000 1.005 37 L CA -0.270 54.474 54.840 -0.160 0.000 0.818 37 L CB 1.724 43.589 42.059 -0.324 0.000 1.259 37 L HN 0.717 nan 8.230 nan 0.000 0.418 38 Q N 4.611 124.391 119.800 -0.034 0.000 2.330 38 Q HA 0.536 4.876 4.340 0.000 0.000 0.269 38 Q C -1.140 174.845 176.000 -0.025 0.000 1.022 38 Q CA -0.725 55.089 55.803 0.018 0.000 0.796 38 Q CB 1.476 30.282 28.738 0.114 0.000 1.271 38 Q HN 0.746 nan 8.270 nan 0.000 0.450 39 R N 3.489 123.973 120.500 -0.026 0.000 2.598 39 R HA 0.455 4.796 4.340 0.000 0.000 0.279 39 R C -2.416 173.882 176.300 -0.003 0.000 0.984 39 R CA -2.034 54.055 56.100 -0.019 0.000 0.999 39 R CB 0.872 31.160 30.300 -0.019 0.000 1.114 39 R HN 0.489 nan 8.270 nan 0.000 0.493 40 P HA -0.076 nan 4.420 nan 0.000 0.260 40 P C 0.491 177.794 177.300 0.005 0.000 1.172 40 P CA 1.174 64.284 63.100 0.015 0.000 0.760 40 P CB 0.370 32.086 31.700 0.027 0.000 0.773 41 G N 1.992 110.792 108.800 0.001 0.000 2.189 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 41 G C 0.012 174.902 174.900 -0.017 0.000 0.975 41 G CA -0.089 45.007 45.100 -0.007 0.000 0.644 41 G HN 0.584 nan 8.290 nan 0.000 0.537 42 Q N 0.209 119.997 119.800 -0.021 0.000 2.297 42 Q HA 0.625 4.965 4.340 0.000 0.000 0.268 42 Q C 0.412 176.385 176.000 -0.044 0.000 1.045 42 Q CA -0.179 55.607 55.803 -0.028 0.000 0.861 42 Q CB 1.780 30.504 28.738 -0.023 0.000 1.344 42 Q HN 0.532 nan 8.270 nan 0.000 0.452 43 S N 0.648 116.316 115.700 -0.053 0.000 2.592 43 S HA 0.391 4.861 4.470 0.000 0.000 0.271 43 S C -2.401 172.153 174.600 -0.077 0.000 1.326 43 S CA -1.235 56.916 58.200 -0.081 0.000 1.024 43 S CB 0.164 63.317 63.200 -0.079 0.000 0.921 43 S HN 0.283 nan 8.310 nan 0.000 0.527 44 P HA 0.132 nan 4.420 nan 0.000 0.265 44 P C -0.848 176.466 177.300 0.023 0.000 1.187 44 P CA 0.061 63.109 63.100 -0.086 0.000 0.766 44 P CB 0.199 31.707 31.700 -0.320 0.000 0.820 45 Q N 1.244 121.119 119.800 0.125 0.000 2.333 45 Q HA 0.431 4.771 4.340 0.000 0.000 0.267 45 Q C -0.677 175.461 176.000 0.230 0.000 1.012 45 Q CA -1.198 54.681 55.803 0.127 0.000 0.824 45 Q CB 1.753 30.506 28.738 0.026 0.000 1.290 45 Q HN 0.315 nan 8.270 nan 0.000 0.449 46 L N 3.278 124.608 121.223 0.178 0.000 2.455 46 L HA 0.022 4.362 4.340 0.000 0.000 0.272 46 L C -0.387 176.468 176.870 -0.026 0.000 1.174 46 L CA 0.981 55.838 54.840 0.028 0.000 0.869 46 L CB 0.196 42.252 42.059 -0.005 0.000 1.130 46 L HN 0.800 nan 8.230 nan 0.000 0.474 47 L N 4.992 126.187 121.223 -0.048 0.000 2.519 47 L HA 0.334 4.675 4.340 0.000 0.000 0.194 47 L C -0.169 176.727 176.870 0.043 0.000 1.072 47 L CA -0.107 54.707 54.840 -0.044 0.000 0.845 47 L CB 0.169 42.226 42.059 -0.004 0.000 1.138 47 L HN 0.424 nan 8.230 nan 0.000 0.487 48 I N -0.236 120.400 120.570 0.109 0.000 2.647 48 I HA 0.313 4.483 4.170 0.000 0.000 0.295 48 I C -1.115 175.099 176.117 0.161 0.000 1.078 48 I CA -0.689 60.692 61.300 0.135 0.000 1.048 48 I CB 1.733 39.864 38.000 0.219 0.000 1.239 48 I HN 0.034 nan 8.210 nan 0.000 0.421 49 Y N 2.327 122.611 120.300 -0.026 0.000 2.576 49 Y HA 0.683 5.233 4.550 0.000 0.000 0.346 49 Y C 0.802 176.560 175.900 -0.238 0.000 1.018 49 Y CA -1.814 56.179 58.100 -0.178 0.000 1.050 49 Y CB 1.119 39.546 38.460 -0.055 0.000 1.280 49 Y HN 0.696 nan 8.280 nan 0.000 0.474 50 R N 3.206 123.495 120.500 -0.351 0.000 3.641 50 R HA -0.336 4.004 4.340 0.000 0.000 0.286 50 R C 0.740 176.833 176.300 -0.345 0.000 1.153 50 R CA 1.154 57.013 56.100 -0.402 0.000 0.775 50 R CB -1.211 28.866 30.300 -0.372 0.000 1.215 50 R HN 1.214 nan 8.270 nan 0.000 0.474 51 M N -2.621 116.802 119.600 -0.295 0.000 2.834 51 M HA -0.379 4.101 4.480 0.000 0.000 0.157 51 M C 0.034 176.308 176.300 -0.044 0.000 0.683 51 M CA 2.740 57.943 55.300 -0.162 0.000 0.601 51 M CB -1.452 31.058 32.600 -0.149 0.000 2.196 51 M HN 0.625 nan 8.290 nan 0.000 0.264 52 S N -1.709 113.904 115.700 -0.146 0.000 2.893 52 S HA 0.371 4.841 4.470 0.000 0.000 0.258 52 S C -0.180 174.301 174.600 -0.198 0.000 1.034 52 S CA -0.230 57.904 58.200 -0.110 0.000 1.167 52 S CB 0.165 63.322 63.200 -0.070 0.000 1.137 52 S HN 0.579 nan 8.310 nan 0.000 0.650 53 N N 2.296 120.753 118.700 -0.405 0.000 2.455 53 N HA 0.510 5.250 4.740 0.000 0.000 0.280 53 N C -1.001 174.306 175.510 -0.338 0.000 1.055 53 N CA -0.478 52.254 53.050 -0.531 0.000 0.961 53 N CB 1.214 38.936 38.487 -1.275 0.000 1.121 53 N HN 0.323 nan 8.380 nan 0.000 0.476 54 L N 2.384 123.539 121.223 -0.113 0.000 2.319 54 L HA 0.538 4.878 4.340 0.000 0.000 0.280 54 L C 0.093 177.039 176.870 0.127 0.000 1.099 54 L CA -0.454 54.395 54.840 0.015 0.000 0.828 54 L CB 0.073 42.151 42.059 0.031 0.000 1.150 54 L HN 0.639 nan 8.230 nan 0.000 0.442 55 A N 3.809 126.733 122.820 0.173 0.000 2.407 55 A HA 0.399 4.719 4.320 0.000 0.000 0.248 55 A C 0.446 178.090 177.584 0.100 0.000 1.082 55 A CA 0.159 52.321 52.037 0.208 0.000 0.785 55 A CB 0.057 19.137 19.000 0.134 0.000 1.020 55 A HN 0.886 nan 8.150 nan 0.000 0.489 56 S N 0.735 116.484 115.700 0.081 0.000 2.558 56 S HA 0.401 4.871 4.470 0.000 0.000 0.288 56 S C 1.495 176.108 174.600 0.022 0.000 1.318 56 S CA 1.065 59.292 58.200 0.044 0.000 1.056 56 S CB -0.053 63.164 63.200 0.027 0.000 0.853 56 S HN 2.508 nan 8.310 nan 0.000 0.505 57 G N 2.391 111.201 108.800 0.018 0.000 2.225 57 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 57 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 57 G C 0.106 175.005 174.900 -0.001 0.000 0.988 57 G CA 0.171 45.276 45.100 0.007 0.000 0.625 57 G HN 1.101 nan 8.290 nan 0.000 0.527 58 V N 3.633 123.544 119.914 -0.006 0.000 2.465 58 V HA 0.487 4.607 4.120 0.000 0.000 0.279 58 V C -1.261 174.859 176.094 0.043 0.000 1.045 58 V CA -1.414 60.861 62.300 -0.042 0.000 0.938 58 V CB 1.456 33.212 31.823 -0.113 0.000 0.986 58 V HN 0.239 nan 8.190 nan 0.000 0.467 59 P HA 0.042 nan 4.420 nan 0.000 0.265 59 P C 0.073 177.521 177.300 0.247 0.000 1.193 59 P CA -0.040 63.176 63.100 0.195 0.000 0.765 59 P CB 0.537 32.391 31.700 0.256 0.000 0.823 60 D N 2.793 123.275 120.400 0.136 0.000 2.358 60 D HA -0.113 4.527 4.640 0.000 0.000 0.241 60 D C 1.048 177.393 176.300 0.075 0.000 1.094 60 D CA 0.469 54.530 54.000 0.102 0.000 0.907 60 D CB -0.282 40.549 40.800 0.052 0.000 0.893 60 D HN 0.337 nan 8.370 nan 0.000 0.528 61 R N -0.877 119.672 120.500 0.081 0.000 2.236 61 R HA 0.098 4.438 4.340 0.000 0.000 0.208 61 R C 0.033 176.217 176.300 -0.193 0.000 1.036 61 R CA 0.269 56.318 56.100 -0.085 0.000 1.001 61 R CB -0.010 30.192 30.300 -0.164 0.000 0.896 61 R HN 0.153 nan 8.270 nan 0.000 0.464 62 F N 0.331 120.253 119.950 -0.046 0.000 2.399 62 F HA 0.257 4.784 4.527 0.000 0.000 0.334 62 F C 0.577 176.328 175.800 -0.082 0.000 1.097 62 F CA -0.432 57.525 58.000 -0.072 0.000 1.076 62 F CB 1.704 40.681 39.000 -0.038 0.000 1.162 62 F HN -0.152 nan 8.300 nan 0.000 0.495 63 S N 0.682 116.411 115.700 0.048 0.000 2.547 63 S HA 0.860 5.330 4.470 0.000 0.000 0.270 63 S C -0.925 173.632 174.600 -0.072 0.000 1.150 63 S CA -0.862 57.333 58.200 -0.009 0.000 0.850 63 S CB 1.551 64.731 63.200 -0.033 0.000 1.118 63 S HN 1.002 nan 8.310 nan 0.000 0.461 64 G N 0.426 109.203 108.800 -0.039 0.000 2.617 64 G HA2 0.732 4.692 3.960 0.000 0.000 0.306 64 G HA3 0.732 4.692 3.960 0.000 0.000 0.306 64 G C -0.681 174.252 174.900 0.054 0.000 1.360 64 G CA -0.353 44.744 45.100 -0.005 0.000 0.983 64 G HN 1.580 nan 8.290 nan 0.000 0.496 65 S N 0.032 115.801 115.700 0.114 0.000 2.638 65 S HA 0.978 5.448 4.470 0.000 0.000 0.274 65 S C -0.214 174.521 174.600 0.227 0.000 1.157 65 S CA -0.249 58.022 58.200 0.118 0.000 0.826 65 S CB 2.043 65.274 63.200 0.053 0.000 1.139 65 S HN 2.232 nan 8.310 nan 0.000 0.474 66 G N 0.193 109.105 108.800 0.187 0.000 2.338 66 G HA2 0.513 4.473 3.960 0.000 0.000 0.295 66 G HA3 0.513 4.473 3.960 0.000 0.000 0.295 66 G C -0.430 174.521 174.900 0.086 0.000 1.461 66 G CA -0.041 45.176 45.100 0.195 0.000 0.817 66 G HN 1.495 nan 8.290 nan 0.000 0.556 67 S N -0.934 114.727 115.700 -0.065 0.000 2.337 67 S HA 0.661 5.131 4.470 0.000 0.000 0.258 67 S C 1.814 176.399 174.600 -0.024 0.000 1.178 67 S CA 0.766 58.928 58.200 -0.063 0.000 1.023 67 S CB 0.684 63.810 63.200 -0.123 0.000 1.136 67 S HN 1.837 nan 8.310 nan 0.000 0.458 68 G N -0.383 108.391 108.800 -0.044 0.000 2.744 68 G HA2 0.199 4.159 3.960 0.000 0.000 0.211 68 G HA3 0.199 4.159 3.960 0.000 0.000 0.211 68 G C 1.082 175.990 174.900 0.014 0.000 1.146 68 G CA 0.867 46.003 45.100 0.060 0.000 0.787 68 G HN 0.959 nan 8.290 nan 0.000 0.534 69 T N -4.004 110.364 114.554 -0.311 0.000 3.041 69 T HA 0.603 4.953 4.350 0.000 0.000 0.276 69 T C 0.557 174.763 174.700 -0.823 0.000 0.948 69 T CA 0.585 62.446 62.100 -0.399 0.000 0.885 69 T CB 0.816 69.602 68.868 -0.136 0.000 1.175 69 T HN 0.395 nan 8.240 nan 0.000 0.529 70 A N 1.323 123.560 122.820 -0.971 0.000 2.291 70 A HA 0.770 5.090 4.320 0.000 0.000 0.311 70 A C -1.200 175.903 177.584 -0.802 0.000 1.224 70 A CA -0.690 50.940 52.037 -0.678 0.000 0.821 70 A CB 0.573 19.400 19.000 -0.289 0.000 1.172 70 A HN 0.341 nan 8.150 nan 0.000 0.494 71 F N 0.505 120.537 119.950 0.136 0.000 2.561 71 F HA 0.768 5.295 4.527 0.000 0.000 0.321 71 F C 0.515 176.518 175.800 0.338 0.000 1.065 71 F CA -0.533 57.606 58.000 0.231 0.000 0.934 71 F CB 2.686 41.839 39.000 0.254 0.000 1.215 71 F HN 0.374 nan 8.300 nan 0.000 0.471 72 T N 2.766 117.605 114.554 0.475 0.000 2.916 72 T HA 0.522 4.872 4.350 0.000 0.000 0.298 72 T C -1.670 172.986 174.700 -0.073 0.000 1.031 72 T CA -0.462 61.764 62.100 0.210 0.000 0.993 72 T CB 1.796 70.701 68.868 0.061 0.000 1.045 72 T HN 0.511 nan 8.240 nan 0.000 0.454 73 L N 3.581 124.468 121.223 -0.561 0.000 2.280 73 L HA 0.637 4.977 4.340 0.000 0.000 0.287 73 L C -0.330 176.244 176.870 -0.494 0.000 1.023 73 L CA -0.256 54.051 54.840 -0.888 0.000 0.819 73 L CB 0.615 41.632 42.059 -1.737 0.000 1.212 73 L HN 0.495 nan 8.230 nan 0.000 0.420 74 R N 5.729 126.036 120.500 -0.323 0.000 2.393 74 R HA 0.657 4.997 4.340 0.000 0.000 0.310 74 R C -1.127 174.983 176.300 -0.317 0.000 0.968 74 R CA -0.611 55.328 56.100 -0.268 0.000 0.867 74 R CB 1.552 31.746 30.300 -0.178 0.000 1.124 74 R HN 0.654 nan 8.270 nan 0.000 0.450 75 I N 1.856 122.192 120.570 -0.389 0.000 2.410 75 I HA 0.235 4.405 4.170 0.000 0.000 0.286 75 I C -0.220 175.661 176.117 -0.393 0.000 1.009 75 I CA -0.504 60.455 61.300 -0.569 0.000 1.111 75 I CB 2.032 39.606 38.000 -0.710 0.000 1.262 75 I HN 0.444 nan 8.210 nan 0.000 0.443 76 S N 5.366 120.860 115.700 -0.343 0.000 2.586 76 S HA 0.410 4.880 4.470 0.000 0.000 0.274 76 S C 0.231 174.704 174.600 -0.212 0.000 1.281 76 S CA -0.701 57.366 58.200 -0.222 0.000 1.035 76 S CB 0.857 63.963 63.200 -0.157 0.000 0.962 76 S HN 0.697 nan 8.310 nan 0.000 0.512 77 R N -0.317 120.092 120.500 -0.151 0.000 3.205 77 R HA -0.132 4.208 4.340 0.000 0.000 0.249 77 R C -0.655 175.566 176.300 -0.131 0.000 0.937 77 R CA -0.167 55.862 56.100 -0.119 0.000 0.641 77 R CB -2.602 27.643 30.300 -0.091 0.000 1.114 77 R HN 0.350 nan 8.270 nan 0.000 0.451 78 V N 1.656 121.482 119.914 -0.146 0.000 2.720 78 V HA -0.111 4.009 4.120 0.000 0.000 0.307 78 V C 1.242 177.292 176.094 -0.075 0.000 1.071 78 V CA 1.191 63.414 62.300 -0.129 0.000 1.199 78 V CB 0.405 32.159 31.823 -0.115 0.000 0.900 78 V HN 0.530 nan 8.190 nan 0.000 0.494 79 E N 3.922 124.097 120.200 -0.043 0.000 2.423 79 E HA 0.755 5.105 4.350 0.000 0.000 0.269 79 E C 0.777 177.375 176.600 -0.003 0.000 0.948 79 E CA -0.380 56.005 56.400 -0.024 0.000 0.802 79 E CB 1.671 31.363 29.700 -0.014 0.000 1.339 79 E HN 0.399 nan 8.360 nan 0.000 0.445 80 A N 0.975 123.785 122.820 -0.017 0.000 1.927 80 A HA -0.330 3.990 4.320 0.000 0.000 0.220 80 A C 2.012 179.604 177.584 0.012 0.000 1.185 80 A CA 2.371 54.397 52.037 -0.019 0.000 0.639 80 A CB -1.219 17.757 19.000 -0.039 0.000 0.820 80 A HN 0.819 nan 8.150 nan 0.000 0.451 81 E N -0.605 119.614 120.200 0.032 0.000 2.333 81 E HA -0.191 4.159 4.350 0.000 0.000 0.198 81 E C 0.442 177.108 176.600 0.110 0.000 1.007 81 E CA 1.166 57.599 56.400 0.056 0.000 0.845 81 E CB -0.340 29.396 29.700 0.060 0.000 0.766 81 E HN 0.545 nan 8.360 nan 0.000 0.507 82 D N 1.609 122.100 120.400 0.152 0.000 2.347 82 D HA -0.024 4.616 4.640 0.000 0.000 0.213 82 D C 0.846 177.298 176.300 0.253 0.000 0.985 82 D CA 0.555 54.724 54.000 0.281 0.000 0.879 82 D CB 0.208 41.169 40.800 0.267 0.000 0.919 82 D HN 0.230 nan 8.370 nan 0.000 0.526 83 V N -1.173 118.822 119.914 0.135 0.000 2.655 83 V HA 0.625 4.745 4.120 0.000 0.000 0.300 83 V C 0.732 176.868 176.094 0.070 0.000 1.044 83 V CA 0.202 62.571 62.300 0.114 0.000 1.095 83 V CB 0.712 32.563 31.823 0.047 0.000 0.952 83 V HN 0.240 nan 8.190 nan 0.000 0.485 84 G N 2.832 111.674 108.800 0.069 0.000 2.344 84 G HA2 0.411 4.371 3.960 0.000 0.000 0.282 84 G HA3 0.411 4.371 3.960 0.000 0.000 0.282 84 G C -1.333 173.541 174.900 -0.043 0.000 1.281 84 G CA -0.201 44.884 45.100 -0.026 0.000 0.877 84 G HN 1.276 nan 8.290 nan 0.000 0.494 85 V N 0.643 120.481 119.914 -0.127 0.000 2.417 85 V HA 0.585 4.705 4.120 0.000 0.000 0.291 85 V C -1.032 174.890 176.094 -0.286 0.000 1.024 85 V CA -0.654 61.553 62.300 -0.155 0.000 0.861 85 V CB 1.046 32.759 31.823 -0.185 0.000 0.985 85 V HN 0.562 nan 8.190 nan 0.000 0.436 86 Y N 3.968 124.229 120.300 -0.065 0.000 2.320 86 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 86 Y C -0.395 175.556 175.900 0.085 0.000 1.055 86 Y CA -0.415 57.770 58.100 0.142 0.000 1.143 86 Y CB 1.276 39.868 38.460 0.221 0.000 1.193 86 Y HN 0.536 nan 8.280 nan 0.000 0.477 87 Y N 1.686 122.301 120.300 0.525 0.000 2.425 87 Y HA 0.535 5.085 4.550 -0.000 0.000 0.344 87 Y C -0.079 176.082 175.900 0.435 0.000 0.969 87 Y CA -1.306 57.059 58.100 0.441 0.000 1.052 87 Y CB 1.462 40.126 38.460 0.341 0.000 1.215 87 Y HN 0.727 nan 8.280 nan 0.000 0.451 88 c N 2.542 121.318 118.600 0.293 0.000 2.399 88 c HA 0.934 5.504 4.570 0.000 0.000 0.348 88 c C -0.807 173.344 174.090 0.101 0.000 1.183 88 c CA -1.066 55.146 56.329 -0.195 0.000 2.023 88 c CB 0.851 42.875 42.510 -0.810 0.000 2.361 88 c HN 0.840 nan 8.230 nan 0.000 0.521 89 L N 2.307 123.517 121.223 -0.023 0.000 2.493 89 L HA 0.611 4.951 4.340 0.000 0.000 0.265 89 L C -0.776 176.033 176.870 -0.102 0.000 0.954 89 L CA -0.156 54.626 54.840 -0.097 0.000 0.844 89 L CB 2.035 44.009 42.059 -0.142 0.000 1.302 89 L HN 0.994 nan 8.230 nan 0.000 0.405 90 Q N 1.999 121.734 119.800 -0.108 0.000 2.256 90 Q HA 0.533 4.873 4.340 0.000 0.000 0.257 90 Q C -0.645 175.361 176.000 0.010 0.000 0.936 90 Q CA 0.210 55.990 55.803 -0.037 0.000 0.903 90 Q CB 1.177 29.900 28.738 -0.025 0.000 1.263 90 Q HN 0.795 nan 8.270 nan 0.000 0.440 91 H N 1.242 120.194 119.070 -0.198 0.000 2.637 91 H HA 0.322 4.878 4.556 0.000 0.000 0.245 91 H C 0.053 175.269 175.328 -0.187 0.000 1.190 91 H CA -0.453 55.353 56.048 -0.404 0.000 0.934 91 H CB 0.321 29.647 29.762 -0.727 0.000 1.950 91 H HN 0.550 nan 8.280 nan 0.000 0.614 92 L N 0.346 121.472 121.223 -0.162 0.000 2.095 92 L HA 0.259 4.599 4.340 0.000 0.000 0.204 92 L C 0.099 176.856 176.870 -0.188 0.000 1.080 92 L CA 1.442 56.111 54.840 -0.286 0.000 0.759 92 L CB 0.317 42.300 42.059 -0.127 0.000 0.914 92 L HN 0.375 nan 8.230 nan 0.000 0.439 93 E N -2.206 117.960 120.200 -0.057 0.000 2.367 93 E HA 0.276 4.626 4.350 0.000 0.000 0.273 93 E C -1.631 174.901 176.600 -0.113 0.000 0.903 93 E CA -0.862 55.496 56.400 -0.071 0.000 0.764 93 E CB 1.477 31.166 29.700 -0.017 0.000 1.252 93 E HN -0.090 nan 8.360 nan 0.000 0.446 94 Y N 1.811 122.045 120.300 -0.111 0.000 2.299 94 Y HA 0.229 4.779 4.550 -0.000 0.000 0.326 94 Y C -1.608 174.215 175.900 -0.129 0.000 1.164 94 Y CA -1.603 56.328 58.100 -0.281 0.000 1.234 94 Y CB 0.353 38.609 38.460 -0.340 0.000 1.219 94 Y HN 0.283 nan 8.280 nan 0.000 0.497 95 P HA 0.170 nan 4.420 nan 0.000 0.278 95 P C -1.008 176.308 177.300 0.026 0.000 1.238 95 P CA -0.358 62.747 63.100 0.009 0.000 0.794 95 P CB 0.698 32.419 31.700 0.035 0.000 0.955 96 F N 1.050 121.016 119.950 0.026 0.000 2.563 96 F HA 0.236 4.763 4.527 -0.000 0.000 0.363 96 F C 1.460 177.210 175.800 -0.084 0.000 1.123 96 F CA 0.229 58.174 58.000 -0.091 0.000 1.307 96 F CB -0.247 38.674 39.000 -0.133 0.000 1.115 96 F HN 0.250 nan 8.300 nan 0.000 0.592 97 T N 0.565 115.160 114.554 0.068 0.000 2.886 97 T HA 0.692 5.042 4.350 0.000 0.000 0.292 97 T C -0.844 173.837 174.700 -0.031 0.000 1.012 97 T CA -0.800 61.333 62.100 0.056 0.000 0.982 97 T CB 1.037 69.963 68.868 0.097 0.000 1.018 97 T HN 0.167 nan 8.240 nan 0.000 0.451 98 F N 0.932 120.935 119.950 0.087 0.000 2.403 98 F HA 0.686 5.213 4.527 0.000 0.000 0.326 98 F C 1.377 177.250 175.800 0.122 0.000 1.081 98 F CA -0.415 57.639 58.000 0.090 0.000 1.041 98 F CB 1.302 40.327 39.000 0.042 0.000 1.234 98 F HN 0.955 nan 8.300 nan 0.000 0.503 99 G N -0.016 109.013 108.800 0.382 0.000 2.537 99 G HA2 0.420 4.380 3.960 0.000 0.000 0.273 99 G HA3 0.420 4.380 3.960 0.000 0.000 0.273 99 G C 0.534 175.641 174.900 0.345 0.000 1.189 99 G CA -0.219 45.049 45.100 0.279 0.000 0.881 99 G HN 0.891 nan 8.290 nan 0.000 0.535 100 A N -0.510 122.454 122.820 0.240 0.000 2.172 100 A HA 0.488 4.808 4.320 0.000 0.000 0.216 100 A C 1.546 179.235 177.584 0.174 0.000 1.154 100 A CA 1.505 53.671 52.037 0.215 0.000 0.701 100 A CB -0.940 18.142 19.000 0.137 0.000 0.789 100 A HN 2.582 nan 8.150 nan 0.000 0.465 101 G N -2.604 106.246 108.800 0.083 0.000 2.692 101 G HA2 0.122 4.082 3.960 0.000 0.000 0.686 101 G HA3 0.122 4.082 3.960 0.000 0.000 0.686 101 G C -0.504 174.330 174.900 -0.110 0.000 1.243 101 G CA -0.351 44.553 45.100 -0.327 0.000 0.782 101 G HN 0.726 nan 8.290 nan 0.000 0.625 102 T N 1.765 116.281 114.554 -0.063 0.000 2.881 102 T HA 0.527 4.877 4.350 0.000 0.000 0.291 102 T C 0.157 174.911 174.700 0.090 0.000 0.990 102 T CA -0.606 61.531 62.100 0.061 0.000 0.976 102 T CB 1.684 70.638 68.868 0.144 0.000 0.970 102 T HN 0.730 nan 8.240 nan 0.000 0.438 103 K N 2.934 123.374 120.400 0.066 0.000 2.234 103 K HA 0.530 4.850 4.320 0.000 0.000 0.282 103 K C -0.722 175.958 176.600 0.134 0.000 1.039 103 K CA -0.776 55.566 56.287 0.091 0.000 0.928 103 K CB 0.583 33.118 32.500 0.058 0.000 1.039 103 K HN 0.354 nan 8.250 nan 0.000 0.470 104 L N 4.510 125.849 121.223 0.193 0.000 2.275 104 L HA 0.299 4.639 4.340 0.000 0.000 0.288 104 L C -1.005 175.939 176.870 0.123 0.000 1.046 104 L CA 0.247 55.187 54.840 0.166 0.000 0.805 104 L CB 1.069 43.289 42.059 0.269 0.000 1.193 104 L HN 0.637 nan 8.230 nan 0.000 0.426 105 E N 6.306 126.563 120.200 0.096 0.000 2.187 105 E HA 0.319 4.669 4.350 0.000 0.000 0.268 105 E C -1.202 175.446 176.600 0.080 0.000 0.896 105 E CA -0.842 55.622 56.400 0.106 0.000 0.766 105 E CB 2.473 32.253 29.700 0.132 0.000 1.142 105 E HN 0.446 nan 8.360 nan 0.000 0.408 106 L N 2.904 124.164 121.223 0.062 0.000 2.259 106 L HA 0.230 4.570 4.340 0.000 0.000 0.288 106 L C 0.271 177.131 176.870 -0.017 0.000 1.051 106 L CA -0.283 54.558 54.840 0.001 0.000 0.824 106 L CB 0.519 42.547 42.059 -0.050 0.000 1.206 106 L HN 0.361 nan 8.230 nan 0.000 0.429 107 K N 5.033 125.431 120.400 -0.004 0.000 2.111 107 K HA 0.135 4.455 4.320 0.000 0.000 0.249 107 K C 0.494 176.966 176.600 -0.212 0.000 1.157 107 K CA -0.276 56.008 56.287 -0.005 0.000 1.048 107 K CB 0.308 32.859 32.500 0.085 0.000 1.498 107 K HN 0.558 nan 8.250 nan 0.000 0.344 108 R N 0.313 120.466 120.500 -0.578 0.000 2.584 108 R HA 0.500 4.840 4.340 0.000 0.000 0.253 108 R C -0.028 176.009 176.300 -0.439 0.000 1.251 108 R CA -0.748 55.053 56.100 -0.498 0.000 1.129 108 R CB 0.286 30.269 30.300 -0.529 0.000 1.239 108 R HN 0.195 nan 8.270 nan 0.000 0.595 109 A N 0.788 123.477 122.820 -0.219 0.000 2.351 109 A HA 0.174 4.494 4.320 0.000 0.000 0.257 109 A C -0.636 177.005 177.584 0.094 0.000 1.087 109 A CA -0.600 51.416 52.037 -0.036 0.000 0.798 109 A CB 0.067 19.064 19.000 -0.006 0.000 1.033 109 A HN 0.733 nan 8.150 nan 0.000 0.488 110 D N 0.186 120.723 120.400 0.229 0.000 2.400 110 D HA 0.475 5.115 4.640 0.000 0.000 0.238 110 D C 0.106 176.580 176.300 0.290 0.000 1.157 110 D CA 1.434 55.653 54.000 0.366 0.000 0.889 110 D CB 1.005 41.975 40.800 0.284 0.000 1.199 110 D HN 0.799 nan 8.370 nan 0.000 0.436 111 A N 0.470 123.511 122.820 0.368 0.000 2.517 111 A HA 0.669 4.989 4.320 0.000 0.000 0.297 111 A C -0.755 176.959 177.584 0.217 0.000 1.050 111 A CA -0.618 51.567 52.037 0.247 0.000 0.694 111 A CB 1.385 20.502 19.000 0.195 0.000 1.277 111 A HN 0.541 nan 8.150 nan 0.000 0.400 112 A N 3.101 126.008 122.820 0.145 0.000 2.322 112 A HA 0.794 5.114 4.320 0.000 0.000 0.269 112 A C -2.275 175.331 177.584 0.036 0.000 1.094 112 A CA -1.419 50.657 52.037 0.064 0.000 0.807 112 A CB -0.162 18.887 19.000 0.082 0.000 1.047 112 A HN 0.609 nan 8.150 nan 0.000 0.487 113 P HA 0.215 nan 4.420 nan 0.000 0.278 113 P C -0.595 176.742 177.300 0.063 0.000 1.238 113 P CA 0.037 63.183 63.100 0.076 0.000 0.794 113 P CB 0.875 32.530 31.700 -0.074 0.000 0.955 114 T N 2.057 116.672 114.554 0.101 0.000 2.743 114 T HA 0.313 4.663 4.350 0.000 0.000 0.292 114 T C 0.121 174.877 174.700 0.093 0.000 0.972 114 T CA -0.311 61.835 62.100 0.077 0.000 0.967 114 T CB 0.382 69.296 68.868 0.077 0.000 0.926 114 T HN 0.096 nan 8.240 nan 0.000 0.459 115 V N 3.329 123.278 119.914 0.058 0.000 2.532 115 V HA 0.634 4.754 4.120 0.000 0.000 0.295 115 V C 0.157 176.287 176.094 0.060 0.000 1.041 115 V CA -0.628 61.708 62.300 0.059 0.000 0.926 115 V CB 1.865 33.680 31.823 -0.014 0.000 0.992 115 V HN 0.894 nan 8.190 nan 0.000 0.457 116 S N 4.138 119.904 115.700 0.111 0.000 2.571 116 S HA 0.651 5.121 4.470 0.000 0.000 0.284 116 S C -0.703 173.855 174.600 -0.071 0.000 1.128 116 S CA -0.371 57.844 58.200 0.025 0.000 0.970 116 S CB 1.744 65.091 63.200 0.244 0.000 1.039 116 S HN 0.681 nan 8.310 nan 0.000 0.485 117 I N 2.766 123.153 120.570 -0.305 0.000 2.562 117 I HA 0.682 4.852 4.170 0.000 0.000 0.301 117 I C -1.853 173.918 176.117 -0.577 0.000 1.003 117 I CA -1.070 60.128 61.300 -0.170 0.000 1.127 117 I CB 1.018 39.066 38.000 0.079 0.000 1.304 117 I HN 0.564 nan 8.210 nan 0.000 0.446 118 F N 6.195 126.146 119.950 0.001 0.000 2.562 118 F HA 0.515 5.042 4.527 -0.000 0.000 0.319 118 F C -2.381 173.303 175.800 -0.193 0.000 1.154 118 F CA -2.010 55.915 58.000 -0.126 0.000 0.931 118 F CB 1.399 40.328 39.000 -0.119 0.000 1.198 118 F HN 0.245 nan 8.300 nan 0.000 0.444 119 P HA 0.256 nan 4.420 nan 0.000 0.274 119 P C -2.591 174.567 177.300 -0.236 0.000 1.256 119 P CA -1.248 61.598 63.100 -0.423 0.000 0.795 119 P CB 0.169 31.404 31.700 -0.774 0.000 1.038 120 P HA 0.033 nan 4.420 nan 0.000 0.269 120 P C -0.198 176.990 177.300 -0.187 0.000 1.209 120 P CA 0.190 63.093 63.100 -0.329 0.000 0.776 120 P CB 0.143 31.497 31.700 -0.577 0.000 0.876 121 S N 0.575 116.196 115.700 -0.131 0.000 2.592 121 S HA 0.113 4.583 4.470 0.000 0.000 0.271 121 S C 1.446 176.008 174.600 -0.065 0.000 1.326 121 S CA 0.166 58.319 58.200 -0.078 0.000 1.024 121 S CB 0.548 63.710 63.200 -0.063 0.000 0.921 121 S HN 0.476 nan 8.310 nan 0.000 0.527 122 S N 1.655 117.333 115.700 -0.037 0.000 2.382 122 S HA -0.193 4.277 4.470 0.000 0.000 0.228 122 S C 1.351 175.938 174.600 -0.023 0.000 1.027 122 S CA 1.264 59.452 58.200 -0.020 0.000 0.991 122 S CB -0.845 62.351 63.200 -0.007 0.000 0.823 122 S HN 0.819 nan 8.310 nan 0.000 0.469 123 E N 1.591 121.774 120.200 -0.027 0.000 2.058 123 E HA -0.191 4.159 4.350 0.000 0.000 0.194 123 E C 2.296 178.876 176.600 -0.033 0.000 0.997 123 E CA 1.578 57.963 56.400 -0.026 0.000 0.801 123 E CB -0.397 29.288 29.700 -0.026 0.000 0.746 123 E HN 0.772 nan 8.360 nan 0.000 0.450 124 Q N 0.354 120.125 119.800 -0.049 0.000 2.050 124 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 124 Q C 2.170 178.138 176.000 -0.054 0.000 0.980 124 Q CA 1.189 56.956 55.803 -0.059 0.000 0.840 124 Q CB -0.101 28.584 28.738 -0.088 0.000 0.898 124 Q HN 0.290 nan 8.270 nan 0.000 0.424 125 L N 0.022 121.212 121.223 -0.055 0.000 2.012 125 L HA -0.213 4.127 4.340 0.000 0.000 0.210 125 L C 2.546 179.413 176.870 -0.005 0.000 1.073 125 L CA 1.733 56.557 54.840 -0.027 0.000 0.748 125 L CB -0.704 41.352 42.059 -0.004 0.000 0.891 125 L HN 0.270 nan 8.230 nan 0.000 0.431 126 T N -1.496 113.055 114.554 -0.006 0.000 2.759 126 T HA -0.223 4.127 4.350 0.000 0.000 0.269 126 T C 2.091 176.788 174.700 -0.005 0.000 1.042 126 T CA 1.698 63.797 62.100 -0.001 0.000 1.140 126 T CB -0.231 68.635 68.868 -0.003 0.000 0.864 126 T HN 0.316 nan 8.240 nan 0.000 0.455 127 S N -0.403 115.289 115.700 -0.013 0.000 2.469 127 S HA 0.084 4.554 4.470 0.000 0.000 0.238 127 S C 1.818 176.411 174.600 -0.012 0.000 0.998 127 S CA 1.550 59.741 58.200 -0.015 0.000 0.957 127 S CB -0.495 62.692 63.200 -0.022 0.000 0.764 127 S HN 0.805 nan 8.310 nan 0.000 0.514 128 G N -1.002 107.792 108.800 -0.010 0.000 2.253 128 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 128 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 128 G C 0.335 175.230 174.900 -0.008 0.000 0.997 128 G CA -0.048 45.050 45.100 -0.004 0.000 0.640 128 G HN 0.990 nan 8.290 nan 0.000 0.496 129 G N -0.669 108.115 108.800 -0.027 0.000 2.735 129 G HA2 0.888 4.848 3.960 0.000 0.000 0.301 129 G HA3 0.888 4.848 3.960 0.000 0.000 0.301 129 G C -0.524 174.327 174.900 -0.082 0.000 1.279 129 G CA -0.067 45.007 45.100 -0.042 0.000 1.019 129 G HN 1.643 nan 8.290 nan 0.000 0.497 130 A N -0.032 122.716 122.820 -0.120 0.000 2.476 130 A HA 0.707 5.027 4.320 0.000 0.000 0.280 130 A C -0.487 176.934 177.584 -0.271 0.000 1.081 130 A CA -0.397 51.486 52.037 -0.256 0.000 0.753 130 A CB 1.287 20.100 19.000 -0.311 0.000 1.248 130 A HN 0.732 nan 8.150 nan 0.000 0.424 131 S N 0.797 116.329 115.700 -0.279 0.000 2.472 131 S HA 0.654 5.124 4.470 0.000 0.000 0.303 131 S C -0.330 174.107 174.600 -0.273 0.000 1.099 131 S CA -0.501 57.550 58.200 -0.249 0.000 1.077 131 S CB 1.611 64.706 63.200 -0.175 0.000 1.031 131 S HN 0.684 nan 8.310 nan 0.000 0.487 132 V N 3.668 123.408 119.914 -0.290 0.000 2.417 132 V HA 0.521 4.641 4.120 0.000 0.000 0.291 132 V C -0.329 175.718 176.094 -0.077 0.000 1.024 132 V CA -0.635 61.564 62.300 -0.168 0.000 0.861 132 V CB 1.547 33.271 31.823 -0.166 0.000 0.985 132 V HN 0.660 nan 8.190 nan 0.000 0.436 133 V N 3.427 123.401 119.914 0.099 0.000 2.581 133 V HA 0.516 4.636 4.120 0.000 0.000 0.303 133 V C -0.284 175.935 176.094 0.208 0.000 1.041 133 V CA -0.387 61.957 62.300 0.074 0.000 0.907 133 V CB 1.918 33.611 31.823 -0.217 0.000 0.994 133 V HN 0.983 nan 8.190 nan 0.000 0.442 134 c N 4.627 123.299 118.600 0.120 0.000 2.482 134 c HA 0.695 5.265 4.570 0.000 0.000 0.317 134 c C -0.733 173.297 174.090 -0.099 0.000 1.197 134 c CA -0.781 55.560 56.329 0.020 0.000 1.432 134 c CB 0.918 43.375 42.510 -0.088 0.000 2.062 134 c HN 0.691 nan 8.230 nan 0.000 0.471 135 F N 3.888 123.958 119.950 0.200 0.000 2.436 135 F HA 0.625 5.152 4.527 -0.000 0.000 0.340 135 F C -0.116 175.736 175.800 0.086 0.000 1.113 135 F CA -0.979 57.099 58.000 0.131 0.000 1.022 135 F CB 1.078 40.175 39.000 0.162 0.000 1.128 135 F HN 0.159 nan 8.300 nan 0.000 0.466 136 L N 5.054 126.441 121.223 0.273 0.000 2.313 136 L HA 0.403 4.743 4.340 0.000 0.000 0.273 136 L C -0.483 176.594 176.870 0.345 0.000 1.028 136 L CA -0.539 54.427 54.840 0.210 0.000 0.871 136 L CB 0.106 42.209 42.059 0.074 0.000 1.242 136 L HN 0.432 nan 8.230 nan 0.000 0.434 137 N N 1.989 120.844 118.700 0.259 0.000 2.430 137 N HA 0.326 5.066 4.740 0.000 0.000 0.298 137 N C -0.127 175.464 175.510 0.136 0.000 1.130 137 N CA -0.795 52.351 53.050 0.160 0.000 0.894 137 N CB 0.901 39.431 38.487 0.072 0.000 1.209 137 N HN 0.333 nan 8.380 nan 0.000 0.503 138 N N -0.335 118.362 118.700 -0.006 0.000 2.688 138 N HA -0.219 4.521 4.740 0.000 0.000 0.258 138 N C -1.218 174.323 175.510 0.051 0.000 1.016 138 N CA 0.688 53.719 53.050 -0.031 0.000 0.747 138 N CB -1.477 37.012 38.487 0.004 0.000 0.895 138 N HN 0.467 nan 8.380 nan 0.000 0.543 139 F N -1.798 118.192 119.950 0.068 0.000 2.594 139 F HA 0.862 5.389 4.527 -0.000 0.000 0.335 139 F C -0.360 175.583 175.800 0.238 0.000 1.058 139 F CA -1.650 56.350 58.000 0.000 0.000 0.981 139 F CB 1.326 40.146 39.000 -0.300 0.000 1.289 139 F HN 0.033 nan 8.300 nan 0.000 0.490 140 Y N 1.757 122.334 120.300 0.461 0.000 2.474 140 Y HA 0.449 4.999 4.550 -0.000 0.000 0.326 140 Y C -2.949 173.328 175.900 0.628 0.000 1.160 140 Y CA -2.023 56.395 58.100 0.530 0.000 1.056 140 Y CB 2.284 40.918 38.460 0.290 0.000 1.330 140 Y HN 0.563 nan 8.280 nan 0.000 0.447 141 P HA 0.106 nan 4.420 nan 0.000 0.286 141 P C -0.046 177.287 177.300 0.056 0.000 1.293 141 P CA -0.060 62.701 63.100 -0.565 0.000 0.770 141 P CB 1.290 32.722 31.700 -0.447 0.000 1.206 142 K N -0.527 119.685 120.400 -0.312 0.000 2.097 142 K HA -0.117 4.203 4.320 0.000 0.000 0.206 142 K C 0.050 176.725 176.600 0.125 0.000 1.049 142 K CA 1.165 57.238 56.287 -0.357 0.000 0.933 142 K CB -0.563 31.317 32.500 -1.033 0.000 0.717 142 K HN 0.433 nan 8.250 nan 0.000 0.442 143 D N 0.326 120.721 120.400 -0.007 0.000 2.455 143 D HA 0.192 4.832 4.640 0.000 0.000 0.241 143 D C -0.501 175.898 176.300 0.165 0.000 1.138 143 D CA 0.741 54.760 54.000 0.033 0.000 0.877 143 D CB 0.673 41.432 40.800 -0.068 0.000 1.187 143 D HN 0.143 nan 8.370 nan 0.000 0.451 144 I N 1.684 122.385 120.570 0.219 0.000 2.947 144 I HA 0.275 4.445 4.170 0.000 0.000 0.301 144 I C -1.799 174.395 176.117 0.128 0.000 1.453 144 I CA -0.732 60.618 61.300 0.083 0.000 0.984 144 I CB 1.701 39.560 38.000 -0.235 0.000 1.333 144 I HN 0.263 nan 8.210 nan 0.000 0.475 145 N N 4.062 122.771 118.700 0.015 0.000 2.225 145 N HA 0.645 5.385 4.740 0.000 0.000 0.298 145 N C -1.637 173.841 175.510 -0.053 0.000 1.076 145 N CA -0.384 52.682 53.050 0.026 0.000 0.792 145 N CB 2.904 41.404 38.487 0.021 0.000 1.498 145 N HN 0.212 nan 8.380 nan 0.000 0.474 146 V N 1.014 120.898 119.914 -0.050 0.000 2.656 146 V HA 0.456 4.576 4.120 0.000 0.000 0.307 146 V C -0.078 175.952 176.094 -0.106 0.000 1.051 146 V CA -0.790 61.424 62.300 -0.143 0.000 0.893 146 V CB 2.305 34.008 31.823 -0.200 0.000 0.999 146 V HN 0.554 nan 8.190 nan 0.000 0.426 147 K N 3.039 123.331 120.400 -0.179 0.000 2.324 147 K HA 0.523 4.843 4.320 0.000 0.000 0.253 147 K C -1.902 174.595 176.600 -0.171 0.000 0.932 147 K CA -0.563 55.674 56.287 -0.083 0.000 0.799 147 K CB 1.720 34.189 32.500 -0.051 0.000 1.154 147 K HN 0.640 nan 8.250 nan 0.000 0.425 148 W N 3.068 124.361 121.300 -0.012 0.000 2.551 148 W HA 0.432 5.093 4.660 0.001 0.000 0.330 148 W C -0.385 176.113 176.519 -0.035 0.000 1.063 148 W CA -0.589 56.750 57.345 -0.010 0.000 1.222 148 W CB 1.692 31.158 29.460 0.011 0.000 1.349 148 W HN 0.285 nan 8.180 nan 0.000 0.536 149 K N 3.873 124.402 120.400 0.215 0.000 2.443 149 K HA 0.540 4.860 4.320 0.000 0.000 0.252 149 K C -1.089 175.485 176.600 -0.043 0.000 0.933 149 K CA -0.797 55.519 56.287 0.048 0.000 0.792 149 K CB 2.197 34.684 32.500 -0.022 0.000 1.185 149 K HN 0.347 nan 8.250 nan 0.000 0.425 150 I N 2.744 123.214 120.570 -0.168 0.000 2.355 150 I HA 0.109 4.279 4.170 0.000 0.000 0.288 150 I C -0.468 175.402 176.117 -0.411 0.000 0.999 150 I CA -0.433 60.614 61.300 -0.421 0.000 1.163 150 I CB 1.391 39.111 38.000 -0.467 0.000 1.316 150 I HN 0.680 nan 8.210 nan 0.000 0.454 151 D N 5.541 125.698 120.400 -0.405 0.000 2.708 151 D HA -0.194 4.446 4.640 0.000 0.000 0.236 151 D C 1.177 177.379 176.300 -0.164 0.000 1.146 151 D CA 1.675 55.529 54.000 -0.243 0.000 0.662 151 D CB -0.827 39.870 40.800 -0.170 0.000 1.059 151 D HN 1.128 nan 8.370 nan 0.000 0.428 152 G N -1.646 107.065 108.800 -0.149 0.000 2.234 152 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 152 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 152 G C 0.462 175.312 174.900 -0.084 0.000 0.987 152 G CA 0.603 45.645 45.100 -0.097 0.000 0.625 152 G HN 0.633 nan 8.290 nan 0.000 0.532 153 S N 0.459 116.095 115.700 -0.107 0.000 2.489 153 S HA 0.518 4.988 4.470 0.000 0.000 0.291 153 S C 0.045 174.608 174.600 -0.061 0.000 1.151 153 S CA -0.491 57.661 58.200 -0.080 0.000 1.082 153 S CB 2.119 65.264 63.200 -0.091 0.000 1.019 153 S HN 0.500 nan 8.310 nan 0.000 0.492 154 E N 1.444 121.629 120.200 -0.025 0.000 2.376 154 E HA 0.116 4.466 4.350 0.000 0.000 0.266 154 E C -0.183 176.427 176.600 0.017 0.000 1.009 154 E CA -0.284 56.124 56.400 0.012 0.000 0.902 154 E CB 0.479 30.191 29.700 0.020 0.000 0.972 154 E HN 0.301 nan 8.360 nan 0.000 0.439 155 R N 3.058 123.594 120.500 0.060 0.000 2.437 155 R HA 0.167 4.507 4.340 0.000 0.000 0.310 155 R C -0.139 176.206 176.300 0.075 0.000 0.955 155 R CA 0.011 56.135 56.100 0.041 0.000 0.851 155 R CB 1.050 31.362 30.300 0.019 0.000 1.161 155 R HN 0.669 nan 8.270 nan 0.000 0.446 156 Q N 1.748 121.574 119.800 0.044 0.000 2.422 156 Q HA 0.136 4.476 4.340 0.000 0.000 0.255 156 Q C -0.265 175.752 176.000 0.030 0.000 0.864 156 Q CA 0.105 55.942 55.803 0.057 0.000 0.968 156 Q CB 0.366 29.137 28.738 0.054 0.000 1.130 156 Q HN 0.724 nan 8.270 nan 0.000 0.556 157 N N -0.554 118.151 118.700 0.009 0.000 2.530 157 N HA 0.324 5.064 4.740 0.000 0.000 0.277 157 N C 0.693 176.184 175.510 -0.031 0.000 1.168 157 N CA 0.854 53.903 53.050 -0.001 0.000 0.979 157 N CB 1.133 39.621 38.487 0.001 0.000 1.141 157 N HN 0.163 nan 8.380 nan 0.000 0.459 158 G N -0.737 108.043 108.800 -0.033 0.000 2.157 158 G HA2 -0.222 3.738 3.960 0.000 0.000 0.239 158 G HA3 -0.222 3.738 3.960 0.000 0.000 0.239 158 G C -0.377 174.462 174.900 -0.102 0.000 0.982 158 G CA 0.188 45.248 45.100 -0.067 0.000 0.650 158 G HN 0.639 nan 8.290 nan 0.000 0.527 159 V N 2.098 121.976 119.914 -0.061 0.000 2.509 159 V HA 0.741 4.861 4.120 0.000 0.000 0.284 159 V C 0.277 176.383 176.094 0.020 0.000 1.047 159 V CA -0.707 61.570 62.300 -0.038 0.000 0.952 159 V CB 1.861 33.722 31.823 0.064 0.000 0.988 159 V HN 0.425 nan 8.190 nan 0.000 0.469 160 L N 5.428 126.670 121.223 0.031 0.000 2.446 160 L HA 0.636 4.976 4.340 0.000 0.000 0.268 160 L C -1.149 175.766 176.870 0.074 0.000 0.975 160 L CA -0.176 54.695 54.840 0.052 0.000 0.848 160 L CB 1.624 43.697 42.059 0.022 0.000 1.225 160 L HN 0.623 nan 8.230 nan 0.000 0.410 161 N N 2.577 121.336 118.700 0.099 0.000 2.370 161 N HA 0.583 5.323 4.740 0.000 0.000 0.303 161 N C -1.045 174.529 175.510 0.107 0.000 1.103 161 N CA -0.318 52.762 53.050 0.050 0.000 0.848 161 N CB 2.268 40.760 38.487 0.008 0.000 1.235 161 N HN 0.557 nan 8.380 nan 0.000 0.496 162 S N 0.807 116.517 115.700 0.016 0.000 2.572 162 S HA 0.483 4.953 4.470 0.000 0.000 0.274 162 S C -1.734 172.939 174.600 0.123 0.000 1.150 162 S CA -0.758 57.544 58.200 0.171 0.000 0.944 162 S CB 0.647 63.933 63.200 0.142 0.000 1.071 162 S HN 0.420 nan 8.310 nan 0.000 0.479 163 W N 3.742 125.119 121.300 0.127 0.000 2.520 163 W HA 0.346 5.006 4.660 0.000 0.000 0.323 163 W C 0.795 177.389 176.519 0.126 0.000 1.062 163 W CA -0.719 56.712 57.345 0.144 0.000 1.215 163 W CB 1.930 31.463 29.460 0.122 0.000 1.340 163 W HN 0.800 nan 8.180 nan 0.000 0.516 164 T N -0.983 113.767 114.554 0.326 0.000 2.788 164 T HA 0.187 4.537 4.350 0.000 0.000 0.280 164 T C 0.117 174.987 174.700 0.282 0.000 0.984 164 T CA -0.619 61.610 62.100 0.215 0.000 0.972 164 T CB 1.436 70.366 68.868 0.104 0.000 1.039 164 T HN 0.226 nan 8.240 nan 0.000 0.530 165 D N 0.320 120.822 120.400 0.170 0.000 2.423 165 D HA 0.154 4.794 4.640 0.000 0.000 0.255 165 D C 0.365 176.667 176.300 0.003 0.000 1.174 165 D CA -0.370 53.724 54.000 0.157 0.000 1.008 165 D CB 0.589 41.442 40.800 0.089 0.000 1.101 165 D HN 0.561 nan 8.370 nan 0.000 0.516 166 Q N 0.671 120.375 119.800 -0.161 0.000 2.286 166 Q HA -0.025 4.316 4.340 0.000 0.000 0.290 166 Q C -0.472 175.407 176.000 -0.201 0.000 1.049 166 Q CA 0.453 56.008 55.803 -0.413 0.000 0.923 166 Q CB 0.373 28.894 28.738 -0.362 0.000 1.183 166 Q HN 0.303 nan 8.270 nan 0.000 0.383 167 D N 0.448 120.724 120.400 -0.207 0.000 2.488 167 D HA -0.071 4.569 4.640 0.000 0.000 0.238 167 D C 0.913 177.160 176.300 -0.090 0.000 1.138 167 D CA 0.388 54.315 54.000 -0.120 0.000 0.873 167 D CB 0.769 41.500 40.800 -0.115 0.000 1.183 167 D HN 0.512 nan 8.370 nan 0.000 0.458 168 S N 2.867 118.533 115.700 -0.058 0.000 2.547 168 S HA -0.102 4.368 4.470 0.000 0.000 0.235 168 S C 1.097 175.677 174.600 -0.033 0.000 0.980 168 S CA 0.745 58.924 58.200 -0.036 0.000 0.941 168 S CB -0.009 63.178 63.200 -0.022 0.000 0.763 168 S HN 0.541 nan 8.310 nan 0.000 0.532 169 K N 0.498 120.871 120.400 -0.045 0.000 2.403 169 K HA 0.109 4.429 4.320 0.000 0.000 0.199 169 K C 0.585 177.156 176.600 -0.048 0.000 1.199 169 K CA 0.860 57.124 56.287 -0.038 0.000 0.924 169 K CB 0.255 32.735 32.500 -0.033 0.000 1.137 169 K HN 0.507 nan 8.250 nan 0.000 0.510 170 D N -0.721 119.640 120.400 -0.064 0.000 2.503 170 D HA 0.088 4.728 4.640 0.000 0.000 0.218 170 D C -0.066 176.169 176.300 -0.108 0.000 1.183 170 D CA -0.054 53.902 54.000 -0.073 0.000 0.827 170 D CB 0.617 41.383 40.800 -0.057 0.000 1.034 170 D HN -0.130 nan 8.370 nan 0.000 0.510 171 S N -0.558 115.067 115.700 -0.126 0.000 3.257 171 S HA -0.210 4.260 4.470 0.000 0.000 0.300 171 S C 0.747 175.209 174.600 -0.230 0.000 1.275 171 S CA 1.274 59.366 58.200 -0.180 0.000 1.023 171 S CB -2.466 60.628 63.200 -0.178 0.000 1.180 171 S HN 0.864 nan 8.310 nan 0.000 0.660 172 T N -1.164 113.285 114.554 -0.175 0.000 2.788 172 T HA 0.647 4.997 4.350 0.000 0.000 0.280 172 T C -0.096 174.412 174.700 -0.320 0.000 0.984 172 T CA -0.404 61.622 62.100 -0.124 0.000 0.972 172 T CB 0.640 69.467 68.868 -0.069 0.000 1.039 172 T HN 0.188 nan 8.240 nan 0.000 0.530 173 Y N -0.877 119.264 120.300 -0.266 0.000 2.549 173 Y HA 0.655 5.205 4.550 -0.000 0.000 0.339 173 Y C 0.550 175.960 175.900 -0.816 0.000 1.053 173 Y CA -0.806 57.047 58.100 -0.412 0.000 1.105 173 Y CB 2.583 40.813 38.460 -0.382 0.000 1.258 173 Y HN 0.786 nan 8.280 nan 0.000 0.478 174 S N 2.349 117.872 115.700 -0.296 0.000 2.588 174 S HA 0.660 5.130 4.470 0.000 0.000 0.275 174 S C -1.550 173.061 174.600 0.018 0.000 1.130 174 S CA -0.838 57.251 58.200 -0.185 0.000 0.855 174 S CB 2.016 65.176 63.200 -0.067 0.000 1.116 174 S HN 0.573 nan 8.310 nan 0.000 0.472 175 M N 2.483 122.159 119.600 0.127 0.000 2.446 175 M HA 0.527 5.007 4.480 0.000 0.000 0.294 175 M C -1.478 174.835 176.300 0.021 0.000 1.158 175 M CA -0.398 54.818 55.300 -0.140 0.000 0.899 175 M CB 2.059 34.278 32.600 -0.635 0.000 1.687 175 M HN 0.690 nan 8.290 nan 0.000 0.455 176 S N 2.523 118.240 115.700 0.028 0.000 2.478 176 S HA 0.637 5.107 4.470 0.000 0.000 0.312 176 S C -1.154 173.466 174.600 0.033 0.000 1.094 176 S CA -0.325 57.976 58.200 0.168 0.000 1.081 176 S CB 1.316 64.716 63.200 0.333 0.000 1.007 176 S HN 0.713 nan 8.310 nan 0.000 0.475 177 S N 3.395 119.131 115.700 0.060 0.000 2.552 177 S HA 0.647 5.117 4.470 0.000 0.000 0.314 177 S C -0.945 173.801 174.600 0.244 0.000 1.099 177 S CA -0.415 57.886 58.200 0.168 0.000 1.070 177 S CB 1.024 64.376 63.200 0.255 0.000 0.998 177 S HN 0.771 nan 8.310 nan 0.000 0.474 178 T N 5.371 119.988 114.554 0.105 0.000 2.791 178 T HA 0.417 4.767 4.350 0.000 0.000 0.288 178 T C -0.899 173.672 174.700 -0.215 0.000 0.999 178 T CA -0.404 61.670 62.100 -0.044 0.000 0.952 178 T CB 0.956 69.788 68.868 -0.060 0.000 0.938 178 T HN 0.529 nan 8.240 nan 0.000 0.444 179 L N 4.335 125.240 121.223 -0.531 0.000 2.257 179 L HA 0.554 4.894 4.340 0.000 0.000 0.290 179 L C -0.214 176.419 176.870 -0.395 0.000 1.044 179 L CA 0.185 54.619 54.840 -0.677 0.000 0.810 179 L CB 0.781 42.013 42.059 -1.380 0.000 1.193 179 L HN 0.528 nan 8.230 nan 0.000 0.425 180 T N 6.774 121.180 114.554 -0.247 0.000 2.758 180 T HA 0.646 4.996 4.350 0.000 0.000 0.285 180 T C -0.112 174.518 174.700 -0.116 0.000 0.981 180 T CA -0.267 61.734 62.100 -0.166 0.000 0.965 180 T CB 0.647 69.447 68.868 -0.113 0.000 0.927 180 T HN 0.479 nan 8.240 nan 0.000 0.448 181 L N 1.911 123.080 121.223 -0.090 0.000 2.257 181 L HA 0.675 5.015 4.340 0.000 0.000 0.257 181 L C 0.898 177.768 176.870 -0.000 0.000 1.033 181 L CA -1.375 53.456 54.840 -0.016 0.000 0.835 181 L CB 1.786 43.879 42.059 0.057 0.000 1.398 181 L HN 0.593 nan 8.230 nan 0.000 0.429 182 T N -3.380 111.196 114.554 0.038 0.000 2.874 182 T HA 0.171 4.521 4.350 0.000 0.000 0.281 182 T C 0.742 175.487 174.700 0.075 0.000 0.994 182 T CA -0.615 61.507 62.100 0.036 0.000 1.015 182 T CB 1.659 70.550 68.868 0.038 0.000 1.028 182 T HN 0.707 nan 8.240 nan 0.000 0.523 183 K N 0.353 120.792 120.400 0.065 0.000 2.057 183 K HA -0.177 4.143 4.320 0.000 0.000 0.207 183 K C 1.414 178.099 176.600 0.142 0.000 1.049 183 K CA 1.770 58.124 56.287 0.113 0.000 0.931 183 K CB -0.338 32.205 32.500 0.072 0.000 0.714 183 K HN 0.612 nan 8.250 nan 0.000 0.440 184 D N 0.928 121.380 120.400 0.086 0.000 2.123 184 D HA -0.178 4.462 4.640 0.000 0.000 0.196 184 D C 1.925 178.270 176.300 0.075 0.000 0.992 184 D CA 0.909 54.946 54.000 0.062 0.000 0.833 184 D CB -0.118 40.703 40.800 0.036 0.000 0.954 184 D HN 0.285 nan 8.370 nan 0.000 0.455 185 E N 0.091 120.358 120.200 0.111 0.000 2.031 185 E HA -0.183 4.167 4.350 0.000 0.000 0.193 185 E C 2.126 178.872 176.600 0.244 0.000 0.994 185 E CA 0.648 57.143 56.400 0.157 0.000 0.800 185 E CB -0.451 29.346 29.700 0.162 0.000 0.752 185 E HN 0.371 nan 8.360 nan 0.000 0.447 186 Y N 2.088 122.470 120.300 0.136 0.000 2.128 186 Y HA -0.195 4.355 4.550 -0.001 0.000 0.284 186 Y C 1.922 177.937 175.900 0.192 0.000 1.154 186 Y CA 1.855 60.061 58.100 0.177 0.000 1.149 186 Y CB -0.049 38.426 38.460 0.025 0.000 0.976 186 Y HN 0.011 nan 8.280 nan 0.000 0.505 187 E N 0.143 120.345 120.200 0.004 0.000 2.478 187 E HA -0.143 4.207 4.350 0.000 0.000 0.198 187 E C 1.952 178.486 176.600 -0.109 0.000 1.046 187 E CA 0.578 56.920 56.400 -0.096 0.000 0.870 187 E CB -0.246 29.456 29.700 0.004 0.000 0.818 187 E HN 0.518 nan 8.360 nan 0.000 0.527 188 R N 0.138 120.567 120.500 -0.118 0.000 2.276 188 R HA -0.000 4.340 4.340 0.000 0.000 0.196 188 R C 0.273 176.272 176.300 -0.502 0.000 0.961 188 R CA 0.398 56.328 56.100 -0.283 0.000 1.024 188 R CB 0.347 30.453 30.300 -0.324 0.000 0.940 188 R HN 0.106 nan 8.270 nan 0.000 0.480 189 H N -1.982 117.052 119.070 -0.060 0.000 2.907 189 H HA 0.181 4.737 4.556 0.000 0.000 0.361 189 H C -0.361 174.884 175.328 -0.138 0.000 1.194 189 H CA -0.706 55.266 56.048 -0.127 0.000 1.152 189 H CB 2.027 31.665 29.762 -0.207 0.000 1.867 189 H HN -0.081 nan 8.280 nan 0.000 0.561 190 N N -0.615 118.042 118.700 -0.072 0.000 2.557 190 N HA -0.055 4.685 4.740 0.000 0.000 0.217 190 N C -0.087 175.326 175.510 -0.161 0.000 1.062 190 N CA 0.222 53.237 53.050 -0.058 0.000 0.863 190 N CB 0.766 39.231 38.487 -0.036 0.000 1.390 190 N HN 0.315 nan 8.380 nan 0.000 0.445 191 S N 0.104 115.603 115.700 -0.335 0.000 2.430 191 S HA 0.356 4.826 4.470 0.000 0.000 0.289 191 S C -1.477 172.725 174.600 -0.664 0.000 1.143 191 S CA -0.383 57.603 58.200 -0.356 0.000 1.067 191 S CB -0.264 62.804 63.200 -0.220 0.000 0.964 191 S HN 0.198 nan 8.310 nan 0.000 0.485 192 Y N 2.727 122.767 120.300 -0.433 0.000 2.350 192 Y HA 0.495 5.046 4.550 0.000 0.000 0.338 192 Y C 0.510 176.282 175.900 -0.214 0.000 0.961 192 Y CA -0.618 57.256 58.100 -0.377 0.000 1.100 192 Y CB 2.352 40.374 38.460 -0.730 0.000 1.179 192 Y HN 0.515 nan 8.280 nan 0.000 0.454 193 T N 1.922 116.541 114.554 0.108 0.000 2.933 193 T HA 0.517 4.867 4.350 0.000 0.000 0.305 193 T C -1.178 173.467 174.700 -0.092 0.000 1.092 193 T CA -0.853 61.261 62.100 0.024 0.000 1.008 193 T CB 0.817 69.656 68.868 -0.048 0.000 1.102 193 T HN 0.765 nan 8.240 nan 0.000 0.469 194 c N 1.316 119.699 118.600 -0.362 0.000 2.441 194 c HA 0.847 5.417 4.570 0.000 0.000 0.318 194 c C -0.581 173.248 174.090 -0.435 0.000 1.222 194 c CA -0.843 55.005 56.329 -0.801 0.000 1.474 194 c CB 0.461 42.101 42.510 -1.449 0.000 2.125 194 c HN 0.946 nan 8.230 nan 0.000 0.479 195 E N 2.041 122.016 120.200 -0.376 0.000 2.176 195 E HA 0.632 4.982 4.350 0.000 0.000 0.267 195 E C -0.597 175.873 176.600 -0.217 0.000 0.893 195 E CA -0.414 55.850 56.400 -0.227 0.000 0.761 195 E CB 2.171 31.780 29.700 -0.152 0.000 1.133 195 E HN 0.971 nan 8.360 nan 0.000 0.409 196 A N 2.308 125.025 122.820 -0.173 0.000 2.303 196 A HA 0.546 4.866 4.320 0.000 0.000 0.320 196 A C -0.160 177.361 177.584 -0.105 0.000 1.192 196 A CA -0.710 51.232 52.037 -0.159 0.000 0.821 196 A CB 0.863 19.756 19.000 -0.179 0.000 1.188 196 A HN 0.565 nan 8.150 nan 0.000 0.492 197 T N 0.260 114.764 114.554 -0.084 0.000 2.786 197 T HA 0.608 4.958 4.350 0.000 0.000 0.283 197 T C -0.594 174.099 174.700 -0.011 0.000 0.992 197 T CA -0.461 61.614 62.100 -0.041 0.000 0.954 197 T CB 0.741 69.586 68.868 -0.039 0.000 0.934 197 T HN 0.744 nan 8.240 nan 0.000 0.440 198 H N 2.606 121.607 119.070 -0.115 0.000 2.747 198 H HA 0.348 4.905 4.556 0.000 0.000 0.371 198 H C 0.949 176.245 175.328 -0.052 0.000 1.161 198 H CA -0.881 55.096 56.048 -0.119 0.000 1.167 198 H CB 2.323 31.989 29.762 -0.161 0.000 1.732 198 H HN 0.838 nan 8.280 nan 0.000 0.544 199 K N 0.417 120.520 120.400 -0.495 0.000 2.442 199 K HA -0.082 4.238 4.320 0.000 0.000 0.198 199 K C 1.013 177.538 176.600 -0.125 0.000 1.044 199 K CA 1.717 57.840 56.287 -0.275 0.000 0.948 199 K CB -0.190 32.137 32.500 -0.289 0.000 0.762 199 K HN 0.471 nan 8.250 nan 0.000 0.472 200 T N -2.104 112.440 114.554 -0.016 0.000 3.227 200 T HA 0.038 4.388 4.350 0.000 0.000 0.257 200 T C 0.378 175.127 174.700 0.082 0.000 1.162 200 T CA 0.004 62.178 62.100 0.124 0.000 1.051 200 T CB -0.036 69.012 68.868 0.300 0.000 0.953 200 T HN 0.192 nan 8.240 nan 0.000 0.535 201 S N -0.350 115.376 115.700 0.043 0.000 2.608 201 S HA 0.373 4.843 4.470 0.000 0.000 0.285 201 S C 0.801 175.404 174.600 0.005 0.000 1.108 201 S CA -0.067 58.148 58.200 0.027 0.000 0.858 201 S CB 0.994 64.216 63.200 0.036 0.000 1.077 201 S HN 0.382 nan 8.310 nan 0.000 0.450 202 T N 0.177 114.730 114.554 -0.001 0.000 3.043 202 T HA 0.173 4.523 4.350 0.000 0.000 0.263 202 T C 0.924 175.618 174.700 -0.010 0.000 1.094 202 T CA 0.862 62.957 62.100 -0.009 0.000 1.127 202 T CB -0.409 68.454 68.868 -0.008 0.000 0.905 202 T HN 0.922 nan 8.240 nan 0.000 0.490 203 S N 2.928 118.624 115.700 -0.006 0.000 2.480 203 S HA 0.562 5.032 4.470 0.000 0.000 0.286 203 S C -2.704 171.888 174.600 -0.013 0.000 1.180 203 S CA -1.603 56.591 58.200 -0.011 0.000 1.075 203 S CB 1.135 64.331 63.200 -0.008 0.000 0.996 203 S HN 0.193 nan 8.310 nan 0.000 0.487 204 P HA 0.250 nan 4.420 nan 0.000 0.272 204 P C -0.676 176.600 177.300 -0.040 0.000 1.223 204 P CA -0.526 62.551 63.100 -0.038 0.000 0.784 204 P CB 0.407 32.074 31.700 -0.055 0.000 0.923 205 I N 2.908 123.448 120.570 -0.049 0.000 2.312 205 I HA 0.190 4.360 4.170 0.000 0.000 0.291 205 I C 0.724 176.799 176.117 -0.071 0.000 1.031 205 I CA -0.536 60.736 61.300 -0.046 0.000 1.293 205 I CB 0.843 38.819 38.000 -0.040 0.000 1.403 205 I HN 0.161 nan 8.210 nan 0.000 0.484 206 V N 6.104 125.981 119.914 -0.063 0.000 2.914 206 V HA 0.732 4.852 4.120 0.000 0.000 0.314 206 V C -0.689 175.368 176.094 -0.062 0.000 1.084 206 V CA -0.658 61.593 62.300 -0.083 0.000 0.963 206 V CB 2.791 34.566 31.823 -0.081 0.000 1.025 206 V HN 0.595 nan 8.190 nan 0.000 0.432 207 K N 2.531 122.886 120.400 -0.075 0.000 2.422 207 K HA 0.817 5.137 4.320 0.000 0.000 0.251 207 K C -0.860 175.738 176.600 -0.003 0.000 0.933 207 K CA -0.261 56.005 56.287 -0.035 0.000 0.798 207 K CB 2.247 34.721 32.500 -0.042 0.000 1.238 207 K HN 1.199 nan 8.250 nan 0.000 0.428 208 S N 0.698 116.431 115.700 0.055 0.000 2.656 208 S HA 0.844 5.314 4.470 0.000 0.000 0.273 208 S C -0.997 173.739 174.600 0.228 0.000 1.168 208 S CA -1.020 57.238 58.200 0.096 0.000 0.817 208 S CB 1.464 64.670 63.200 0.011 0.000 1.146 208 S HN 0.551 nan 8.310 nan 0.000 0.475 209 F N -1.256 118.757 119.950 0.105 0.000 2.678 209 F HA 0.696 5.223 4.527 -0.000 0.000 0.308 209 F C -1.924 173.971 175.800 0.160 0.000 1.118 209 F CA -0.969 57.095 58.000 0.106 0.000 0.959 209 F CB 1.116 40.175 39.000 0.098 0.000 1.305 209 F HN 0.484 nan 8.300 nan 0.000 0.443 210 N N 2.628 121.522 118.700 0.324 0.000 2.408 210 N HA 0.281 5.021 4.740 0.000 0.000 0.280 210 N C 0.625 176.367 175.510 0.387 0.000 1.002 210 N CA -0.656 52.516 53.050 0.203 0.000 0.907 210 N CB 2.379 40.933 38.487 0.112 0.000 1.161 210 N HN 0.908 nan 8.380 nan 0.000 0.488 211 R N 2.510 123.229 120.500 0.365 0.000 2.096 211 R HA -0.178 4.162 4.340 0.000 0.000 0.240 211 R C 0.514 176.933 176.300 0.198 0.000 1.139 211 R CA 1.998 58.312 56.100 0.357 0.000 0.952 211 R CB 0.011 30.395 30.300 0.140 0.000 0.854 211 R HN 0.566 nan 8.270 nan 0.000 0.436 212 N N 0.197 118.970 118.700 0.121 0.000 2.346 212 N HA -0.008 4.732 4.740 0.000 0.000 0.225 212 N C -0.378 175.178 175.510 0.078 0.000 1.144 212 N CA -0.104 52.993 53.050 0.079 0.000 0.837 212 N CB 0.326 38.838 38.487 0.042 0.000 1.069 212 N HN 0.422 nan 8.380 nan 0.000 0.487 213 E N 0.000 120.264 120.200 0.106 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.451 56.400 0.084 0.000 0.976 213 E CB 0.000 29.757 29.700 0.095 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440