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 3eot_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIQLTQSPSS LSASVGDRVT ITCSASSSVN SSALFWYQQK PGKAPKPWIY DATA SEQUENCE LTSNLASGVP SRFSGSGSGT DYTLTISSLQ PEDFATYYCQ QISGNPWTFG DATA SEQUENCE QGTKVEIKRA DAAPTVSIFP PSSEQLTSGG ASVVCFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTCEATHK DATA SEQUENCE TSTSPIVKSF NRNE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.005 176.000 0.008 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 I N 2.448 123.023 120.570 0.007 0.000 2.452 2 I HA 0.135 4.307 4.170 0.003 0.000 0.287 2 I C 0.300 176.421 176.117 0.007 0.000 1.079 2 I CA -0.091 61.211 61.300 0.005 0.000 1.387 2 I CB 0.663 38.659 38.000 -0.006 0.000 1.404 2 I HN 0.049 nan 8.210 nan 0.000 0.522 3 Q N 6.185 125.994 119.800 0.014 0.000 2.241 3 Q HA 0.487 4.829 4.340 0.003 0.000 0.254 3 Q C -0.883 175.130 176.000 0.022 0.000 0.917 3 Q CA -0.883 54.934 55.803 0.024 0.000 0.919 3 Q CB 2.442 31.198 28.738 0.029 0.000 1.237 3 Q HN 0.365 nan 8.270 nan 0.000 0.434 4 L N 1.989 123.228 121.223 0.027 0.000 2.313 4 L HA 0.441 4.783 4.340 0.003 0.000 0.283 4 L C -0.062 176.839 176.870 0.052 0.000 1.013 4 L CA -0.090 54.764 54.840 0.024 0.000 0.816 4 L CB 1.713 43.767 42.059 -0.009 0.000 1.236 4 L HN 0.481 nan 8.230 nan 0.000 0.419 5 T N 3.373 117.961 114.554 0.056 0.000 2.791 5 T HA 0.488 4.840 4.350 0.003 0.000 0.288 5 T C -0.166 174.585 174.700 0.084 0.000 0.999 5 T CA -0.595 61.546 62.100 0.068 0.000 0.952 5 T CB 1.207 70.110 68.868 0.058 0.000 0.938 5 T HN 0.425 nan 8.240 nan 0.000 0.444 6 Q N 1.822 121.680 119.800 0.097 0.000 2.230 6 Q HA 0.669 5.010 4.340 0.003 0.000 0.248 6 Q C -0.242 175.821 176.000 0.106 0.000 0.915 6 Q CA -0.787 55.094 55.803 0.130 0.000 0.900 6 Q CB 1.430 30.259 28.738 0.152 0.000 1.229 6 Q HN 0.766 nan 8.270 nan 0.000 0.439 7 S N 0.893 116.662 115.700 0.114 0.000 2.541 7 S HA 0.674 5.146 4.470 0.003 0.000 0.280 7 S C -2.719 171.926 174.600 0.075 0.000 1.112 7 S CA -1.516 56.733 58.200 0.081 0.000 0.925 7 S CB 1.942 65.181 63.200 0.066 0.000 1.067 7 S HN 0.337 nan 8.310 nan 0.000 0.479 8 P HA 0.343 nan 4.420 nan 0.000 0.275 8 P C 0.380 177.711 177.300 0.051 0.000 1.266 8 P CA -0.489 62.639 63.100 0.046 0.000 0.793 8 P CB 0.601 32.322 31.700 0.035 0.000 1.074 9 S N -1.211 114.514 115.700 0.042 0.000 2.436 9 S HA 0.025 4.496 4.470 0.003 0.000 0.228 9 S C 1.014 175.633 174.600 0.032 0.000 1.014 9 S CA 0.882 59.104 58.200 0.036 0.000 0.950 9 S CB -0.329 62.890 63.200 0.032 0.000 0.784 9 S HN 0.789 nan 8.310 nan 0.000 0.504 10 S N 0.165 115.887 115.700 0.037 0.000 2.565 10 S HA 0.728 5.199 4.470 0.003 0.000 0.269 10 S C -1.472 173.158 174.600 0.050 0.000 1.153 10 S CA -1.167 57.061 58.200 0.046 0.000 0.835 10 S CB 1.617 64.846 63.200 0.049 0.000 1.122 10 S HN 0.313 nan 8.310 nan 0.000 0.462 11 L N -1.578 119.684 121.223 0.065 0.000 2.518 11 L HA 0.971 5.313 4.340 0.003 0.000 0.257 11 L C -0.762 176.161 176.870 0.088 0.000 0.980 11 L CA -0.615 54.262 54.840 0.062 0.000 0.837 11 L CB 1.659 43.744 42.059 0.043 0.000 1.410 11 L HN 0.760 nan 8.230 nan 0.000 0.410 12 S N 0.791 116.541 115.700 0.084 0.000 2.502 12 S HA 0.978 5.450 4.470 0.003 0.000 0.304 12 S C -0.745 173.904 174.600 0.082 0.000 1.097 12 S CA 0.295 58.559 58.200 0.108 0.000 1.045 12 S CB 1.291 64.565 63.200 0.123 0.000 1.019 12 S HN 1.415 nan 8.310 nan 0.000 0.481 13 A N 3.097 125.965 122.820 0.079 0.000 2.572 13 A HA 0.799 5.121 4.320 0.003 0.000 0.295 13 A C -0.403 177.207 177.584 0.043 0.000 1.072 13 A CA -0.716 51.352 52.037 0.051 0.000 0.691 13 A CB 1.512 20.532 19.000 0.033 0.000 1.291 13 A HN 0.720 nan 8.150 nan 0.000 0.404 14 S N -0.102 115.614 115.700 0.026 0.000 2.592 14 S HA 0.414 4.886 4.470 0.003 0.000 0.271 14 S C 0.428 175.030 174.600 0.003 0.000 1.326 14 S CA -0.559 57.647 58.200 0.009 0.000 1.024 14 S CB 1.102 64.306 63.200 0.006 0.000 0.921 14 S HN 0.714 nan 8.310 nan 0.000 0.527 15 V N 2.236 122.144 119.914 -0.009 0.000 2.694 15 V HA 0.325 4.447 4.120 0.003 0.000 0.306 15 V C 1.556 177.648 176.094 -0.004 0.000 1.054 15 V CA 1.653 63.950 62.300 -0.006 0.000 1.161 15 V CB -0.085 31.729 31.823 -0.015 0.000 0.916 15 V HN 1.281 nan 8.190 nan 0.000 0.490 16 G N 3.628 112.427 108.800 -0.001 0.000 2.241 16 G HA2 -0.198 3.763 3.960 0.003 0.000 0.244 16 G HA3 -0.198 3.763 3.960 0.003 0.000 0.244 16 G C -0.031 174.866 174.900 -0.005 0.000 0.998 16 G CA 0.088 45.186 45.100 -0.004 0.000 0.621 16 G HN 0.691 nan 8.290 nan 0.000 0.519 17 D N 0.466 120.864 120.400 -0.003 0.000 2.399 17 D HA 0.405 5.047 4.640 0.003 0.000 0.241 17 D C 0.901 177.192 176.300 -0.015 0.000 1.133 17 D CA -0.120 53.877 54.000 -0.006 0.000 0.890 17 D CB 0.575 41.374 40.800 -0.000 0.000 1.201 17 D HN 0.448 nan 8.370 nan 0.000 0.432 18 R N 1.518 122.006 120.500 -0.020 0.000 2.298 18 R HA 0.358 4.700 4.340 0.003 0.000 0.310 18 R C -1.296 174.980 176.300 -0.040 0.000 1.068 18 R CA -0.338 55.743 56.100 -0.032 0.000 0.957 18 R CB 0.354 30.636 30.300 -0.030 0.000 1.003 18 R HN 0.151 nan 8.270 nan 0.000 0.454 19 V N 4.015 123.892 119.914 -0.062 0.000 2.487 19 V HA 0.349 4.471 4.120 0.003 0.000 0.298 19 V C -0.493 175.531 176.094 -0.117 0.000 1.028 19 V CA -0.605 61.648 62.300 -0.078 0.000 0.860 19 V CB 2.229 34.001 31.823 -0.085 0.000 0.991 19 V HN 0.835 nan 8.190 nan 0.000 0.427 20 T N 6.170 120.664 114.554 -0.101 0.000 2.840 20 T HA 0.639 4.991 4.350 0.003 0.000 0.287 20 T C -0.415 174.222 174.700 -0.106 0.000 0.991 20 T CA -0.182 61.846 62.100 -0.121 0.000 0.964 20 T CB 1.056 69.878 68.868 -0.076 0.000 0.954 20 T HN 0.374 nan 8.240 nan 0.000 0.438 21 I N 2.667 123.136 120.570 -0.170 0.000 2.359 21 I HA 0.371 4.543 4.170 0.003 0.000 0.294 21 I C 0.409 176.558 176.117 0.053 0.000 0.987 21 I CA -0.613 60.638 61.300 -0.081 0.000 1.225 21 I CB 1.742 39.643 38.000 -0.165 0.000 1.366 21 I HN 0.466 nan 8.210 nan 0.000 0.466 22 T N 4.638 119.291 114.554 0.166 0.000 2.824 22 T HA 0.248 4.600 4.350 0.003 0.000 0.280 22 T C -0.781 174.126 174.700 0.345 0.000 0.995 22 T CA -0.360 61.883 62.100 0.239 0.000 1.009 22 T CB 1.295 70.244 68.868 0.135 0.000 0.955 22 T HN 0.655 nan 8.240 nan 0.000 0.452 23 C N 3.779 123.313 119.300 0.389 0.000 2.293 23 C HA 0.687 5.149 4.460 0.003 0.000 0.323 23 C C -0.040 175.061 174.990 0.184 0.000 1.240 23 C CA -0.468 58.688 59.018 0.231 0.000 1.497 23 C CB -0.965 26.805 27.740 0.051 0.000 2.171 23 C HN 0.859 nan 8.230 nan 0.000 0.465 24 S N 4.248 120.023 115.700 0.125 0.000 2.437 24 S HA 0.769 5.240 4.470 0.003 0.000 0.305 24 S C -0.017 174.631 174.600 0.079 0.000 1.109 24 S CA -0.397 57.865 58.200 0.104 0.000 1.099 24 S CB 1.499 64.746 63.200 0.078 0.000 1.004 24 S HN 1.108 nan 8.310 nan 0.000 0.475 25 A N 1.947 124.819 122.820 0.087 0.000 2.312 25 A HA 0.594 4.916 4.320 0.003 0.000 0.328 25 A C 1.182 178.793 177.584 0.046 0.000 1.158 25 A CA -0.602 51.470 52.037 0.058 0.000 0.821 25 A CB 0.506 19.546 19.000 0.066 0.000 1.170 25 A HN 0.876 nan 8.150 nan 0.000 0.490 26 S N 0.789 116.509 115.700 0.032 0.000 2.453 26 S HA 0.077 4.549 4.470 0.003 0.000 0.231 26 S C 0.825 175.441 174.600 0.026 0.000 1.005 26 S CA 0.917 59.133 58.200 0.028 0.000 0.949 26 S CB -0.627 62.587 63.200 0.023 0.000 0.774 26 S HN 1.731 nan 8.310 nan 0.000 0.510 27 S N -0.406 115.311 115.700 0.027 0.000 2.688 27 S HA 0.637 5.109 4.470 0.003 0.000 0.275 27 S C -0.676 173.946 174.600 0.037 0.000 1.175 27 S CA -0.883 57.334 58.200 0.027 0.000 0.818 27 S CB 1.012 64.223 63.200 0.019 0.000 1.157 27 S HN 0.107 nan 8.310 nan 0.000 0.482 28 S N 0.232 115.955 115.700 0.038 0.000 2.560 28 S HA 0.514 4.986 4.470 0.003 0.000 0.284 28 S C -0.448 174.184 174.600 0.052 0.000 1.327 28 S CA -0.434 57.799 58.200 0.055 0.000 1.055 28 S CB 0.403 63.630 63.200 0.044 0.000 0.868 28 S HN 0.660 nan 8.310 nan 0.000 0.506 29 V N 3.596 123.565 119.914 0.092 0.000 2.709 29 V HA 0.344 4.466 4.120 0.003 0.000 0.308 29 V C 0.174 176.307 176.094 0.066 0.000 1.062 29 V CA -1.105 61.210 62.300 0.024 0.000 0.901 29 V CB 2.052 33.832 31.823 -0.071 0.000 1.003 29 V HN 0.868 nan 8.190 nan 0.000 0.425 30 N N 1.873 120.568 118.700 -0.010 0.000 2.518 30 N HA 0.022 4.764 4.740 0.003 0.000 0.266 30 N C 1.408 176.920 175.510 0.002 0.000 1.196 30 N CA 0.598 53.663 53.050 0.025 0.000 0.947 30 N CB 1.746 40.231 38.487 -0.003 0.000 1.098 30 N HN 0.828 nan 8.380 nan 0.000 0.450 31 S N 1.755 117.531 115.700 0.126 0.000 2.419 31 S HA -0.103 4.369 4.470 0.003 0.000 0.233 31 S C 1.490 176.117 174.600 0.046 0.000 1.016 31 S CA 0.851 59.160 58.200 0.182 0.000 0.974 31 S CB -0.074 63.279 63.200 0.255 0.000 0.786 31 S HN 0.512 nan 8.310 nan 0.000 0.492 32 S N 0.998 116.720 115.700 0.037 0.000 2.603 32 S HA 0.508 4.979 4.470 0.003 0.000 0.220 32 S C 1.206 175.795 174.600 -0.018 0.000 0.967 32 S CA 0.387 58.633 58.200 0.076 0.000 0.920 32 S CB 0.071 63.327 63.200 0.093 0.000 0.773 32 S HN 0.757 nan 8.310 nan 0.000 0.529 33 A N 0.641 123.301 122.820 -0.267 0.000 2.589 33 A HA 0.462 4.784 4.320 0.003 0.000 0.283 33 A C -0.043 176.934 177.584 -1.011 0.000 1.187 33 A CA -0.201 51.472 52.037 -0.607 0.000 0.957 33 A CB 0.382 19.163 19.000 -0.366 0.000 1.175 33 A HN 0.353 nan 8.150 nan 0.000 0.532 34 L N 1.111 121.794 121.223 -0.900 0.000 2.319 34 L HA 0.671 5.013 4.340 0.003 0.000 0.281 34 L C -1.682 174.839 176.870 -0.582 0.000 1.005 34 L CA -0.259 54.052 54.840 -0.882 0.000 0.828 34 L CB 0.514 41.941 42.059 -1.053 0.000 1.227 34 L HN 0.296 nan 8.230 nan 0.000 0.415 35 F N 3.195 122.958 119.950 -0.311 0.000 2.556 35 F HA 0.480 5.008 4.527 0.003 0.000 0.327 35 F C -0.640 174.969 175.800 -0.317 0.000 1.059 35 F CA -0.935 56.939 58.000 -0.209 0.000 0.953 35 F CB 1.706 40.583 39.000 -0.205 0.000 1.227 35 F HN 0.386 nan 8.300 nan 0.000 0.478 36 W N 0.729 122.113 121.300 0.140 0.000 2.666 36 W HA 0.596 5.257 4.660 0.003 0.000 0.334 36 W C -1.466 175.047 176.519 -0.010 0.000 1.051 36 W CA -0.701 56.750 57.345 0.178 0.000 1.224 36 W CB 1.184 30.789 29.460 0.243 0.000 1.405 36 W HN 0.247 nan 8.180 nan 0.000 0.513 37 Y N 0.887 121.546 120.300 0.599 0.000 2.536 37 Y HA 0.390 4.942 4.550 0.002 0.000 0.347 37 Y C -0.079 175.949 175.900 0.214 0.000 1.000 37 Y CA -1.405 56.950 58.100 0.424 0.000 1.051 37 Y CB 2.106 40.772 38.460 0.342 0.000 1.259 37 Y HN 0.293 nan 8.280 nan 0.000 0.468 38 Q N 2.547 122.341 119.800 -0.011 0.000 2.312 38 Q HA 0.388 4.730 4.340 0.003 0.000 0.263 38 Q C -1.552 174.229 176.000 -0.365 0.000 0.995 38 Q CA -0.859 54.563 55.803 -0.636 0.000 0.853 38 Q CB 1.980 29.756 28.738 -1.603 0.000 1.300 38 Q HN 0.816 nan 8.270 nan 0.000 0.448 39 Q N 3.550 123.127 119.800 -0.373 0.000 2.310 39 Q HA 0.318 4.660 4.340 0.003 0.000 0.270 39 Q C -1.183 174.627 176.000 -0.317 0.000 1.025 39 Q CA -0.809 54.865 55.803 -0.215 0.000 0.772 39 Q CB 1.339 30.059 28.738 -0.029 0.000 1.253 39 Q HN 0.436 nan 8.270 nan 0.000 0.450 40 K N 3.603 123.852 120.400 -0.251 0.000 2.202 40 K HA 0.360 4.681 4.320 0.003 0.000 0.264 40 K C -2.464 174.058 176.600 -0.130 0.000 1.010 40 K CA -1.867 54.282 56.287 -0.230 0.000 0.940 40 K CB 0.498 32.923 32.500 -0.123 0.000 0.983 40 K HN 0.498 nan 8.250 nan 0.000 0.475 41 P HA -0.006 nan 4.420 nan 0.000 0.264 41 P C 0.607 177.916 177.300 0.014 0.000 1.193 41 P CA 0.703 63.805 63.100 0.003 0.000 0.763 41 P CB 0.343 32.109 31.700 0.112 0.000 0.810 42 G N 1.349 110.153 108.800 0.006 0.000 2.184 42 G HA2 -0.213 3.748 3.960 0.003 0.000 0.264 42 G HA3 -0.213 3.748 3.960 0.003 0.000 0.264 42 G C 0.173 175.069 174.900 -0.007 0.000 0.975 42 G CA 0.071 45.175 45.100 0.005 0.000 0.642 42 G HN 0.503 nan 8.290 nan 0.000 0.536 43 K N 0.139 120.527 120.400 -0.020 0.000 2.295 43 K HA 0.833 5.155 4.320 0.003 0.000 0.239 43 K C 0.504 177.083 176.600 -0.035 0.000 0.991 43 K CA -0.103 56.172 56.287 -0.021 0.000 0.845 43 K CB 1.571 34.060 32.500 -0.018 0.000 1.197 43 K HN 0.648 nan 8.250 nan 0.000 0.441 44 A N 2.093 124.897 122.820 -0.026 0.000 2.386 44 A HA 0.407 4.729 4.320 0.003 0.000 0.248 44 A C -2.127 175.442 177.584 -0.026 0.000 1.082 44 A CA -0.893 51.123 52.037 -0.036 0.000 0.789 44 A CB -0.649 18.341 19.000 -0.016 0.000 1.025 44 A HN 0.333 nan 8.150 nan 0.000 0.490 45 P HA 0.217 nan 4.420 nan 0.000 0.269 45 P C -0.708 176.670 177.300 0.130 0.000 1.215 45 P CA 0.203 63.313 63.100 0.016 0.000 0.780 45 P CB 0.410 32.070 31.700 -0.066 0.000 0.898 46 K N 2.841 123.377 120.400 0.228 0.000 2.316 46 K HA 0.445 4.766 4.320 0.003 0.000 0.251 46 K C -2.459 174.461 176.600 0.535 0.000 0.934 46 K CA -2.300 54.199 56.287 0.352 0.000 0.802 46 K CB 1.345 34.076 32.500 0.385 0.000 1.171 46 K HN 0.336 nan 8.250 nan 0.000 0.426 47 P HA -0.111 nan 4.420 nan 0.000 0.268 47 P C -0.396 177.120 177.300 0.361 0.000 1.205 47 P CA 0.093 63.320 63.100 0.213 0.000 0.771 47 P CB 0.911 32.666 31.700 0.092 0.000 0.858 48 W N 3.120 124.399 121.300 -0.035 0.000 4.168 48 W HA 0.287 4.948 4.660 0.002 0.000 0.211 48 W C -0.169 176.392 176.519 0.071 0.000 1.002 48 W CA 0.111 57.501 57.345 0.076 0.000 1.903 48 W CB 0.720 30.292 29.460 0.186 0.000 0.828 48 W HN 0.132 nan 8.180 nan 0.000 0.876 49 I N 1.083 121.830 120.570 0.294 0.000 2.656 49 I HA 0.250 4.422 4.170 0.003 0.000 0.292 49 I C -1.189 175.109 176.117 0.302 0.000 1.144 49 I CA -1.104 60.308 61.300 0.187 0.000 1.038 49 I CB 2.167 40.303 38.000 0.227 0.000 1.244 49 I HN -0.115 nan 8.210 nan 0.000 0.420 50 Y N 4.222 124.587 120.300 0.109 0.000 2.615 50 Y HA 0.853 5.405 4.550 0.003 0.000 0.341 50 Y C -1.780 174.209 175.900 0.148 0.000 1.089 50 Y CA -1.379 56.829 58.100 0.180 0.000 1.049 50 Y CB 1.188 39.660 38.460 0.020 0.000 1.296 50 Y HN 0.289 nan 8.280 nan 0.000 0.470 51 L N 1.690 123.100 121.223 0.312 0.000 2.333 51 L HA 0.840 5.181 4.340 0.003 0.000 0.269 51 L C -0.270 176.744 176.870 0.241 0.000 1.010 51 L CA -0.858 54.087 54.840 0.175 0.000 0.818 51 L CB 2.223 44.395 42.059 0.188 0.000 1.306 51 L HN 0.928 nan 8.230 nan 0.000 0.430 52 T N -0.170 114.474 114.554 0.151 0.000 2.868 52 T HA 0.282 4.634 4.350 0.003 0.000 0.306 52 T C -0.999 173.761 174.700 0.101 0.000 1.224 52 T CA -0.360 61.836 62.100 0.160 0.000 1.012 52 T CB 2.002 70.988 68.868 0.198 0.000 1.221 52 T HN 0.596 nan 8.240 nan 0.000 0.499 53 S N 2.352 118.110 115.700 0.096 0.000 2.548 53 S HA 0.502 4.973 4.470 0.003 0.000 0.277 53 S C -0.449 174.191 174.600 0.066 0.000 1.315 53 S CA -0.253 57.993 58.200 0.075 0.000 1.050 53 S CB -0.397 62.851 63.200 0.079 0.000 0.918 53 S HN 0.652 nan 8.310 nan 0.000 0.497 54 N N 2.814 121.543 118.700 0.049 0.000 2.238 54 N HA 0.493 5.235 4.740 0.003 0.000 0.302 54 N C -1.324 174.205 175.510 0.031 0.000 1.072 54 N CA -0.609 52.464 53.050 0.038 0.000 0.792 54 N CB 1.411 39.912 38.487 0.023 0.000 1.425 54 N HN 0.489 nan 8.380 nan 0.000 0.478 55 L N 1.526 122.768 121.223 0.031 0.000 2.309 55 L HA 0.715 5.057 4.340 0.003 0.000 0.282 55 L C 0.723 177.593 176.870 0.000 0.000 1.036 55 L CA -0.956 53.897 54.840 0.020 0.000 0.806 55 L CB 1.289 43.375 42.059 0.045 0.000 1.220 55 L HN 0.593 nan 8.230 nan 0.000 0.429 56 A N 2.270 125.077 122.820 -0.023 0.000 2.292 56 A HA 0.219 4.541 4.320 0.003 0.000 0.265 56 A C 0.532 178.104 177.584 -0.021 0.000 1.133 56 A CA -0.189 51.833 52.037 -0.026 0.000 0.807 56 A CB 0.354 19.328 19.000 -0.043 0.000 1.102 56 A HN 0.685 nan 8.150 nan 0.000 0.502 57 S N -0.923 114.766 115.700 -0.019 0.000 2.575 57 S HA 0.370 4.842 4.470 0.003 0.000 0.295 57 S C 1.418 176.009 174.600 -0.015 0.000 1.267 57 S CA 1.168 59.361 58.200 -0.013 0.000 1.074 57 S CB -0.576 62.617 63.200 -0.013 0.000 0.829 57 S HN 2.481 nan 8.310 nan 0.000 0.497 58 G N 2.947 111.745 108.800 -0.003 0.000 2.179 58 G HA2 -0.244 3.718 3.960 0.003 0.000 0.260 58 G HA3 -0.244 3.718 3.960 0.003 0.000 0.260 58 G C 0.156 175.061 174.900 0.008 0.000 0.977 58 G CA 0.152 45.254 45.100 0.002 0.000 0.641 58 G HN 1.099 nan 8.290 nan 0.000 0.533 59 V N 3.640 123.552 119.914 -0.002 0.000 2.508 59 V HA 0.395 4.516 4.120 0.003 0.000 0.281 59 V C -0.789 175.367 176.094 0.103 0.000 1.041 59 V CA -0.967 61.334 62.300 0.003 0.000 1.016 59 V CB 0.986 32.769 31.823 -0.066 0.000 0.984 59 V HN 0.317 nan 8.190 nan 0.000 0.478 60 P HA 0.121 nan 4.420 nan 0.000 0.271 60 P C 0.762 178.197 177.300 0.224 0.000 1.218 60 P CA -0.223 62.996 63.100 0.198 0.000 0.780 60 P CB 0.938 32.757 31.700 0.199 0.000 0.901 61 S N 2.306 118.076 115.700 0.117 0.000 2.547 61 S HA -0.147 4.325 4.470 0.003 0.000 0.235 61 S C 1.483 176.118 174.600 0.058 0.000 0.980 61 S CA 0.218 58.472 58.200 0.091 0.000 0.941 61 S CB -0.741 62.490 63.200 0.052 0.000 0.763 61 S HN 0.603 nan 8.310 nan 0.000 0.532 62 R N -0.299 120.201 120.500 0.001 0.000 2.328 62 R HA 0.174 4.516 4.340 0.003 0.000 0.207 62 R C -0.384 175.787 176.300 -0.216 0.000 1.056 62 R CA 0.249 56.271 56.100 -0.129 0.000 1.016 62 R CB -0.577 29.586 30.300 -0.228 0.000 0.872 62 R HN 0.407 nan 8.270 nan 0.000 0.471 63 F N 1.763 121.721 119.950 0.012 0.000 2.394 63 F HA 0.312 4.841 4.527 0.003 0.000 0.340 63 F C 0.516 176.327 175.800 0.017 0.000 1.105 63 F CA -0.240 57.769 58.000 0.014 0.000 1.124 63 F CB 1.648 40.655 39.000 0.012 0.000 1.145 63 F HN 0.096 nan 8.300 nan 0.000 0.505 64 S N 1.165 116.989 115.700 0.206 0.000 2.579 64 S HA 0.912 5.383 4.470 0.003 0.000 0.272 64 S C -0.746 173.926 174.600 0.120 0.000 1.141 64 S CA -0.855 57.426 58.200 0.135 0.000 0.843 64 S CB 1.673 64.925 63.200 0.087 0.000 1.122 64 S HN 0.918 nan 8.310 nan 0.000 0.468 65 G N 0.065 108.920 108.800 0.093 0.000 2.569 65 G HA2 0.820 4.781 3.960 0.003 0.000 0.300 65 G HA3 0.820 4.781 3.960 0.003 0.000 0.300 65 G C -0.701 174.241 174.900 0.070 0.000 1.269 65 G CA -0.381 44.766 45.100 0.077 0.000 0.959 65 G HN 1.730 nan 8.290 nan 0.000 0.478 66 S N -1.354 114.385 115.700 0.065 0.000 2.661 66 S HA 0.867 5.339 4.470 0.003 0.000 0.268 66 S C -0.341 174.298 174.600 0.066 0.000 1.162 66 S CA -0.286 57.956 58.200 0.070 0.000 0.817 66 S CB 1.405 64.647 63.200 0.070 0.000 1.141 66 S HN 1.703 nan 8.310 nan 0.000 0.477 67 G N -0.344 108.505 108.800 0.082 0.000 2.498 67 G HA2 0.669 4.631 3.960 0.003 0.000 0.312 67 G HA3 0.669 4.631 3.960 0.003 0.000 0.312 67 G C -1.292 173.664 174.900 0.094 0.000 1.230 67 G CA -0.606 44.536 45.100 0.071 0.000 0.968 67 G HN 0.993 nan 8.290 nan 0.000 0.481 68 S N -0.655 115.085 115.700 0.067 0.000 2.532 68 S HA 0.891 5.362 4.470 0.003 0.000 0.299 68 S C 0.083 174.714 174.600 0.052 0.000 1.105 68 S CA 0.294 58.541 58.200 0.079 0.000 1.018 68 S CB 1.228 64.459 63.200 0.052 0.000 1.021 68 S HN 1.866 nan 8.310 nan 0.000 0.483 69 G N 1.341 110.191 108.800 0.084 0.000 2.340 69 G HA2 0.388 4.350 3.960 0.003 0.000 0.299 69 G HA3 0.388 4.350 3.960 0.003 0.000 0.299 69 G C -0.017 174.933 174.900 0.083 0.000 1.291 69 G CA 0.104 45.212 45.100 0.014 0.000 0.841 69 G HN 0.954 nan 8.290 nan 0.000 0.500 70 T N -2.923 111.640 114.554 0.014 0.000 3.040 70 T HA 0.357 4.708 4.350 0.003 0.000 0.266 70 T C -0.098 174.641 174.700 0.065 0.000 1.005 70 T CA 0.698 62.848 62.100 0.083 0.000 0.906 70 T CB 0.590 69.487 68.868 0.049 0.000 1.082 70 T HN 0.460 nan 8.240 nan 0.000 0.531 71 D N 0.571 120.896 120.400 -0.124 0.000 2.425 71 D HA 0.483 5.125 4.640 0.003 0.000 0.240 71 D C -1.521 174.571 176.300 -0.346 0.000 1.080 71 D CA -0.549 53.378 54.000 -0.121 0.000 0.836 71 D CB 0.716 41.453 40.800 -0.105 0.000 1.125 71 D HN 0.250 nan 8.370 nan 0.000 0.525 72 Y N 1.222 121.592 120.300 0.117 0.000 2.512 72 Y HA 0.547 5.098 4.550 0.003 0.000 0.348 72 Y C 0.268 176.362 175.900 0.323 0.000 0.990 72 Y CA -0.830 57.387 58.100 0.195 0.000 1.033 72 Y CB 2.541 41.108 38.460 0.179 0.000 1.259 72 Y HN 0.309 nan 8.280 nan 0.000 0.461 73 T N 0.484 115.306 114.554 0.446 0.000 2.906 73 T HA 0.701 5.053 4.350 0.003 0.000 0.295 73 T C -1.570 173.105 174.700 -0.042 0.000 1.061 73 T CA -0.865 61.377 62.100 0.237 0.000 1.000 73 T CB 1.775 70.679 68.868 0.060 0.000 1.103 73 T HN 0.695 nan 8.240 nan 0.000 0.486 74 L N 1.455 122.330 121.223 -0.580 0.000 2.341 74 L HA 0.769 5.111 4.340 0.003 0.000 0.278 74 L C -1.042 175.541 176.870 -0.479 0.000 1.005 74 L CA -0.311 54.015 54.840 -0.857 0.000 0.818 74 L CB 1.887 42.925 42.059 -1.702 0.000 1.259 74 L HN 0.902 nan 8.230 nan 0.000 0.418 75 T N 5.785 120.147 114.554 -0.319 0.000 2.841 75 T HA 0.562 4.913 4.350 0.003 0.000 0.283 75 T C -0.394 174.195 174.700 -0.185 0.000 1.000 75 T CA -0.283 61.689 62.100 -0.214 0.000 0.977 75 T CB 1.496 70.284 68.868 -0.134 0.000 0.979 75 T HN 0.403 nan 8.240 nan 0.000 0.446 76 I N 2.751 123.225 120.570 -0.160 0.000 2.355 76 I HA 0.205 4.377 4.170 0.003 0.000 0.288 76 I C 1.565 177.640 176.117 -0.070 0.000 0.999 76 I CA -0.606 60.632 61.300 -0.104 0.000 1.163 76 I CB 1.786 39.724 38.000 -0.103 0.000 1.316 76 I HN 0.772 nan 8.210 nan 0.000 0.454 77 S N 2.898 118.567 115.700 -0.052 0.000 2.402 77 S HA -0.074 4.398 4.470 0.003 0.000 0.229 77 S C 0.917 175.500 174.600 -0.029 0.000 1.021 77 S CA 0.416 58.591 58.200 -0.041 0.000 0.974 77 S CB 0.050 63.228 63.200 -0.036 0.000 0.800 77 S HN 0.592 nan 8.310 nan 0.000 0.484 78 S N 0.460 116.147 115.700 -0.021 0.000 2.673 78 S HA 0.414 4.886 4.470 0.003 0.000 0.256 78 S C -0.770 173.829 174.600 -0.001 0.000 1.141 78 S CA -0.799 57.394 58.200 -0.011 0.000 1.109 78 S CB 0.573 63.769 63.200 -0.008 0.000 1.101 78 S HN 0.501 nan 8.310 nan 0.000 0.471 79 L N 4.813 126.036 121.223 -0.001 0.000 2.499 79 L HA 0.286 4.628 4.340 0.003 0.000 0.273 79 L C -0.292 176.592 176.870 0.025 0.000 1.195 79 L CA 0.448 55.297 54.840 0.014 0.000 0.882 79 L CB 0.539 42.606 42.059 0.015 0.000 1.133 79 L HN 0.681 nan 8.230 nan 0.000 0.483 80 Q N 5.925 125.751 119.800 0.044 0.000 2.359 80 Q HA 0.383 4.725 4.340 0.003 0.000 0.275 80 Q C -1.807 174.229 176.000 0.059 0.000 1.082 80 Q CA -1.877 53.952 55.803 0.043 0.000 0.849 80 Q CB 1.334 30.101 28.738 0.049 0.000 1.377 80 Q HN 0.405 nan 8.270 nan 0.000 0.452 81 P HA -0.204 nan 4.420 nan 0.000 0.218 81 P C 0.693 178.045 177.300 0.086 0.000 1.148 81 P CA 1.506 64.629 63.100 0.039 0.000 0.822 81 P CB 0.226 31.923 31.700 -0.005 0.000 0.784 82 E N -0.362 119.891 120.200 0.090 0.000 2.516 82 E HA -0.108 4.244 4.350 0.003 0.000 0.199 82 E C 0.570 177.257 176.600 0.145 0.000 1.069 82 E CA 0.401 56.870 56.400 0.115 0.000 0.876 82 E CB -0.716 29.044 29.700 0.101 0.000 0.843 82 E HN 0.140 nan 8.360 nan 0.000 0.530 83 D N 0.854 121.350 120.400 0.159 0.000 2.349 83 D HA -0.008 4.634 4.640 0.003 0.000 0.224 83 D C -0.056 176.355 176.300 0.185 0.000 1.029 83 D CA -0.034 54.080 54.000 0.190 0.000 0.879 83 D CB -0.335 40.573 40.800 0.180 0.000 0.906 83 D HN 0.270 nan 8.370 nan 0.000 0.528 84 F N 1.780 121.756 119.950 0.044 0.000 2.593 84 F HA 0.222 4.751 4.527 0.004 0.000 0.393 84 F C 0.195 175.960 175.800 -0.058 0.000 1.037 84 F CA -0.068 57.940 58.000 0.013 0.000 1.195 84 F CB 0.277 39.264 39.000 -0.023 0.000 1.034 84 F HN -0.022 nan 8.300 nan 0.000 0.552 85 A N 3.785 126.099 122.820 -0.843 0.000 2.452 85 A HA 0.504 4.826 4.320 0.003 0.000 0.294 85 A C -0.976 176.197 177.584 -0.685 0.000 1.010 85 A CA -0.827 50.623 52.037 -0.977 0.000 0.613 85 A CB 0.630 19.033 19.000 -0.995 0.000 1.363 85 A HN 0.572 nan 8.150 nan 0.000 0.463 86 T N 1.320 115.494 114.554 -0.634 0.000 2.767 86 T HA 0.620 4.971 4.350 0.003 0.000 0.284 86 T C -1.246 173.103 174.700 -0.585 0.000 0.973 86 T CA 0.327 62.153 62.100 -0.458 0.000 0.996 86 T CB 0.168 68.831 68.868 -0.342 0.000 0.927 86 T HN 0.353 nan 8.240 nan 0.000 0.456 87 Y N 1.772 121.913 120.300 -0.266 0.000 2.360 87 Y HA 0.537 5.088 4.550 0.002 0.000 0.337 87 Y C -0.423 175.438 175.900 -0.066 0.000 1.039 87 Y CA -1.004 57.056 58.100 -0.068 0.000 1.109 87 Y CB 1.101 39.569 38.460 0.013 0.000 1.201 87 Y HN 0.576 nan 8.280 nan 0.000 0.458 88 Y N 1.594 122.157 120.300 0.438 0.000 2.409 88 Y HA 0.507 5.059 4.550 0.003 0.000 0.343 88 Y C 0.135 176.238 175.900 0.339 0.000 0.973 88 Y CA -1.350 56.968 58.100 0.364 0.000 1.064 88 Y CB 1.290 39.918 38.460 0.280 0.000 1.207 88 Y HN 0.758 nan 8.280 nan 0.000 0.452 89 C N 1.710 121.045 119.300 0.058 0.000 2.362 89 C HA 0.807 5.268 4.460 0.003 0.000 0.363 89 C C -0.467 174.478 174.990 -0.075 0.000 1.220 89 C CA -0.600 58.137 59.018 -0.468 0.000 2.379 89 C CB 1.192 28.246 27.740 -1.142 0.000 2.351 89 C HN 0.903 nan 8.230 nan 0.000 0.582 90 Q N 1.068 120.722 119.800 -0.244 0.000 2.340 90 Q HA 0.512 4.854 4.340 0.003 0.000 0.276 90 Q C -1.726 173.984 176.000 -0.484 0.000 1.048 90 Q CA -0.123 55.461 55.803 -0.364 0.000 0.832 90 Q CB 2.235 30.734 28.738 -0.399 0.000 1.373 90 Q HN 0.957 nan 8.270 nan 0.000 0.409 91 Q N 2.583 122.111 119.800 -0.453 0.000 2.342 91 Q HA 0.530 4.872 4.340 0.003 0.000 0.267 91 Q C -0.281 175.467 176.000 -0.420 0.000 1.038 91 Q CA -0.516 54.999 55.803 -0.481 0.000 0.832 91 Q CB 1.420 29.965 28.738 -0.321 0.000 1.323 91 Q HN 0.757 nan 8.270 nan 0.000 0.448 92 I N -1.697 118.562 120.570 -0.517 0.000 3.947 92 I HA 0.393 4.565 4.170 0.003 0.000 0.327 92 I C 0.367 176.404 176.117 -0.132 0.000 1.519 92 I CA -0.289 60.754 61.300 -0.427 0.000 1.122 92 I CB 0.942 38.416 38.000 -0.876 0.000 1.146 92 I HN 0.521 nan 8.210 nan 0.000 0.442 93 S N 1.349 116.965 115.700 -0.141 0.000 2.355 93 S HA 0.141 4.612 4.470 0.003 0.000 0.222 93 S C 1.265 175.881 174.600 0.026 0.000 1.031 93 S CA 1.282 59.447 58.200 -0.060 0.000 0.993 93 S CB -0.193 62.954 63.200 -0.088 0.000 0.859 93 S HN 0.739 nan 8.310 nan 0.000 0.453 94 G N 0.523 109.349 108.800 0.043 0.000 2.461 94 G HA2 0.591 4.552 3.960 0.003 0.000 0.329 94 G HA3 0.591 4.552 3.960 0.003 0.000 0.329 94 G C -1.000 173.969 174.900 0.115 0.000 1.170 94 G CA -0.695 44.440 45.100 0.059 0.000 0.935 94 G HN 0.339 nan 8.290 nan 0.000 0.492 95 N N 0.905 119.627 118.700 0.037 0.000 2.362 95 N HA 0.520 5.261 4.740 0.003 0.000 0.298 95 N C -2.253 173.223 175.510 -0.056 0.000 1.048 95 N CA -0.967 52.050 53.050 -0.054 0.000 0.858 95 N CB 2.063 40.475 38.487 -0.125 0.000 1.218 95 N HN 0.385 nan 8.380 nan 0.000 0.488 96 P HA 0.132 nan 4.420 nan 0.000 0.274 96 P C -0.603 176.695 177.300 -0.004 0.000 1.231 96 P CA -0.376 62.643 63.100 -0.135 0.000 0.790 96 P CB 0.551 32.194 31.700 -0.095 0.000 0.951 97 W N 1.468 122.724 121.300 -0.075 0.000 2.193 97 W HA 0.220 4.881 4.660 0.003 0.000 0.338 97 W C 0.824 177.254 176.519 -0.147 0.000 1.310 97 W CA 0.031 57.294 57.345 -0.136 0.000 1.243 97 W CB -0.701 28.666 29.460 -0.154 0.000 1.165 97 W HN 0.362 nan 8.180 nan 0.000 0.566 98 T N -0.019 114.541 114.554 0.010 0.000 2.906 98 T HA 0.757 5.109 4.350 0.003 0.000 0.295 98 T C -1.003 173.591 174.700 -0.177 0.000 1.061 98 T CA -0.829 61.260 62.100 -0.018 0.000 1.000 98 T CB 1.705 70.587 68.868 0.023 0.000 1.103 98 T HN 0.055 nan 8.240 nan 0.000 0.486 99 F N 0.320 120.282 119.950 0.020 0.000 2.470 99 F HA 0.691 5.219 4.527 0.003 0.000 0.329 99 F C 1.330 177.159 175.800 0.049 0.000 1.072 99 F CA -0.461 57.552 58.000 0.022 0.000 0.989 99 F CB 1.561 40.557 39.000 -0.006 0.000 1.193 99 F HN 1.012 nan 8.300 nan 0.000 0.481 100 G N 0.451 109.413 108.800 0.270 0.000 2.653 100 G HA2 0.204 4.165 3.960 0.003 0.000 0.265 100 G HA3 0.204 4.165 3.960 0.003 0.000 0.265 100 G C 0.399 175.475 174.900 0.294 0.000 1.237 100 G CA -0.433 44.790 45.100 0.205 0.000 0.946 100 G HN 0.659 nan 8.290 nan 0.000 0.522 101 Q N -0.300 119.617 119.800 0.196 0.000 2.451 101 Q HA 0.264 4.606 4.340 0.003 0.000 0.206 101 Q C 0.742 176.830 176.000 0.146 0.000 0.947 101 Q CA 0.923 56.839 55.803 0.188 0.000 0.937 101 Q CB -0.091 28.714 28.738 0.112 0.000 1.025 101 Q HN 1.789 nan 8.270 nan 0.000 0.511 102 G N 0.273 109.072 108.800 -0.001 0.000 2.697 102 G HA2 -0.115 3.846 3.960 0.003 0.000 0.686 102 G HA3 -0.115 3.846 3.960 0.003 0.000 0.686 102 G C -0.986 173.801 174.900 -0.188 0.000 1.179 102 G CA -0.307 44.514 45.100 -0.465 0.000 0.765 102 G HN 0.153 nan 8.290 nan 0.000 0.649 103 T N 2.182 116.640 114.554 -0.159 0.000 2.847 103 T HA 0.506 4.858 4.350 0.003 0.000 0.291 103 T C 0.193 174.887 174.700 -0.010 0.000 0.998 103 T CA -0.596 61.497 62.100 -0.011 0.000 0.967 103 T CB 1.517 70.439 68.868 0.090 0.000 0.954 103 T HN 0.708 nan 8.240 nan 0.000 0.441 104 K N 3.469 123.865 120.400 -0.007 0.000 2.276 104 K HA 0.522 4.843 4.320 0.003 0.000 0.285 104 K C -0.943 175.710 176.600 0.088 0.000 1.062 104 K CA -0.460 55.832 56.287 0.009 0.000 0.918 104 K CB 0.605 33.124 32.500 0.031 0.000 1.055 104 K HN 0.319 nan 8.250 nan 0.000 0.477 105 V N 4.871 124.857 119.914 0.120 0.000 2.384 105 V HA 0.275 4.397 4.120 0.003 0.000 0.287 105 V C -0.474 175.785 176.094 0.276 0.000 1.020 105 V CA -0.635 61.770 62.300 0.175 0.000 0.850 105 V CB 1.337 33.286 31.823 0.209 0.000 0.987 105 V HN 0.856 nan 8.190 nan 0.000 0.436 106 E N 3.466 123.829 120.200 0.272 0.000 2.263 106 E HA 0.612 4.964 4.350 0.003 0.000 0.264 106 E C -1.362 175.366 176.600 0.213 0.000 0.923 106 E CA -0.991 55.606 56.400 0.330 0.000 0.802 106 E CB 2.704 32.598 29.700 0.323 0.000 1.228 106 E HN 0.441 nan 8.360 nan 0.000 0.417 107 I N 2.078 122.747 120.570 0.165 0.000 2.385 107 I HA 0.164 4.336 4.170 0.003 0.000 0.294 107 I C 0.184 176.340 176.117 0.065 0.000 0.988 107 I CA -0.183 61.167 61.300 0.083 0.000 1.265 107 I CB 0.986 38.997 38.000 0.018 0.000 1.388 107 I HN 0.225 nan 8.210 nan 0.000 0.480 108 K N 5.614 126.038 120.400 0.041 0.000 2.126 108 K HA 0.626 4.948 4.320 0.003 0.000 0.257 108 K C -0.104 176.365 176.600 -0.218 0.000 1.007 108 K CA -0.668 55.621 56.287 0.004 0.000 0.928 108 K CB 1.096 33.639 32.500 0.071 0.000 1.013 108 K HN 0.472 nan 8.250 nan 0.000 0.473 109 R N -0.108 120.126 120.500 -0.443 0.000 2.712 109 R HA 0.330 4.671 4.340 0.003 0.000 0.272 109 R C -1.684 174.402 176.300 -0.357 0.000 1.032 109 R CA -0.689 55.068 56.100 -0.572 0.000 0.874 109 R CB 1.741 31.400 30.300 -1.068 0.000 1.256 109 R HN 0.760 nan 8.270 nan 0.000 0.468 110 A N 1.853 124.565 122.820 -0.180 0.000 2.450 110 A HA 0.179 4.500 4.320 0.003 0.000 0.255 110 A C -0.621 177.023 177.584 0.099 0.000 1.096 110 A CA -0.052 51.975 52.037 -0.017 0.000 0.778 110 A CB 0.057 19.055 19.000 -0.003 0.000 1.031 110 A HN 0.546 nan 8.150 nan 0.000 0.494 111 D N 1.265 121.793 120.400 0.214 0.000 2.487 111 D HA 0.397 5.039 4.640 0.003 0.000 0.243 111 D C 0.282 176.749 176.300 0.277 0.000 1.154 111 D CA 1.417 55.616 54.000 0.332 0.000 0.876 111 D CB 0.791 41.716 40.800 0.209 0.000 1.161 111 D HN 0.719 nan 8.370 nan 0.000 0.478 112 A N 1.422 124.470 122.820 0.379 0.000 2.401 112 A HA 0.775 5.097 4.320 0.003 0.000 0.310 112 A C -0.591 177.204 177.584 0.351 0.000 1.075 112 A CA -0.716 51.496 52.037 0.292 0.000 0.746 112 A CB 1.670 20.806 19.000 0.227 0.000 1.277 112 A HN 0.536 nan 8.150 nan 0.000 0.425 113 A N 2.436 125.397 122.820 0.235 0.000 2.303 113 A HA 0.818 5.139 4.320 0.003 0.000 0.317 113 A C -2.484 175.172 177.584 0.119 0.000 1.149 113 A CA -1.717 50.429 52.037 0.182 0.000 0.822 113 A CB -0.000 19.084 19.000 0.140 0.000 1.131 113 A HN 0.612 nan 8.150 nan 0.000 0.493 114 P HA 0.165 nan 4.420 nan 0.000 0.271 114 P C -0.417 176.921 177.300 0.063 0.000 1.218 114 P CA 0.170 63.315 63.100 0.074 0.000 0.780 114 P CB 0.488 32.111 31.700 -0.128 0.000 0.901 115 T N 2.240 116.851 114.554 0.095 0.000 2.727 115 T HA 0.285 4.637 4.350 0.003 0.000 0.298 115 T C 0.152 174.904 174.700 0.088 0.000 0.942 115 T CA -0.239 61.906 62.100 0.076 0.000 0.997 115 T CB 0.108 69.022 68.868 0.076 0.000 0.917 115 T HN 0.085 nan 8.240 nan 0.000 0.487 116 V N 4.342 124.289 119.914 0.056 0.000 2.435 116 V HA 0.707 4.829 4.120 0.003 0.000 0.290 116 V C 0.158 176.292 176.094 0.067 0.000 1.030 116 V CA -0.774 61.557 62.300 0.051 0.000 0.881 116 V CB 1.524 33.334 31.823 -0.022 0.000 0.983 116 V HN 1.022 nan 8.190 nan 0.000 0.445 117 S N 4.927 120.705 115.700 0.131 0.000 2.549 117 S HA 0.820 5.291 4.470 0.003 0.000 0.280 117 S C -0.981 173.656 174.600 0.061 0.000 1.109 117 S CA -0.699 57.549 58.200 0.081 0.000 0.905 117 S CB 2.192 65.513 63.200 0.202 0.000 1.081 117 S HN 0.708 nan 8.310 nan 0.000 0.477 118 I N 1.709 122.189 120.570 -0.149 0.000 2.569 118 I HA 0.712 4.884 4.170 0.003 0.000 0.296 118 I C -1.988 173.925 176.117 -0.339 0.000 1.028 118 I CA -1.364 59.925 61.300 -0.018 0.000 1.082 118 I CB 1.382 39.467 38.000 0.142 0.000 1.264 118 I HN 0.779 nan 8.210 nan 0.000 0.429 119 F N 6.951 126.893 119.950 -0.014 0.000 2.507 119 F HA 0.534 5.064 4.527 0.004 0.000 0.328 119 F C -2.294 173.367 175.800 -0.231 0.000 1.136 119 F CA -2.072 55.842 58.000 -0.143 0.000 0.930 119 F CB 1.495 40.426 39.000 -0.115 0.000 1.166 119 F HN 0.257 nan 8.300 nan 0.000 0.436 120 P HA 0.170 nan 4.420 nan 0.000 0.272 120 P C -2.559 174.604 177.300 -0.229 0.000 1.240 120 P CA -1.132 61.675 63.100 -0.489 0.000 0.791 120 P CB -0.035 31.206 31.700 -0.766 0.000 0.978 121 P HA 0.016 nan 4.420 nan 0.000 0.266 121 P C -0.161 177.032 177.300 -0.179 0.000 1.195 121 P CA 0.220 63.141 63.100 -0.298 0.000 0.768 121 P CB 0.078 31.456 31.700 -0.536 0.000 0.838 122 S N 0.526 116.153 115.700 -0.123 0.000 2.601 122 S HA 0.140 4.612 4.470 0.003 0.000 0.271 122 S C 1.512 176.073 174.600 -0.065 0.000 1.305 122 S CA 0.127 58.283 58.200 -0.074 0.000 1.022 122 S CB 0.624 63.793 63.200 -0.053 0.000 0.940 122 S HN 0.499 nan 8.310 nan 0.000 0.525 123 S N 1.422 117.099 115.700 -0.038 0.000 2.383 123 S HA -0.222 4.250 4.470 0.003 0.000 0.229 123 S C 1.331 175.916 174.600 -0.026 0.000 1.030 123 S CA 1.430 59.617 58.200 -0.023 0.000 1.002 123 S CB -0.860 62.335 63.200 -0.009 0.000 0.829 123 S HN 0.805 nan 8.310 nan 0.000 0.467 124 E N 1.468 121.651 120.200 -0.028 0.000 2.058 124 E HA -0.166 4.185 4.350 0.003 0.000 0.194 124 E C 2.296 178.875 176.600 -0.035 0.000 0.997 124 E CA 1.563 57.947 56.400 -0.027 0.000 0.801 124 E CB -0.426 29.259 29.700 -0.026 0.000 0.746 124 E HN 0.785 nan 8.360 nan 0.000 0.450 125 Q N 0.246 120.015 119.800 -0.051 0.000 2.079 125 Q HA -0.145 4.196 4.340 0.003 0.000 0.200 125 Q C 2.137 178.101 176.000 -0.061 0.000 0.974 125 Q CA 1.021 56.786 55.803 -0.062 0.000 0.840 125 Q CB -0.064 28.620 28.738 -0.090 0.000 0.898 125 Q HN 0.295 nan 8.270 nan 0.000 0.430 126 L N 0.457 121.641 121.223 -0.064 0.000 2.046 126 L HA -0.196 4.146 4.340 0.003 0.000 0.208 126 L C 2.787 179.649 176.870 -0.014 0.000 1.077 126 L CA 1.792 56.607 54.840 -0.042 0.000 0.747 126 L CB -0.880 41.164 42.059 -0.024 0.000 0.896 126 L HN 0.450 nan 8.230 nan 0.000 0.432 127 T N -3.449 111.097 114.554 -0.013 0.000 2.849 127 T HA -0.176 4.176 4.350 0.003 0.000 0.270 127 T C 1.889 176.585 174.700 -0.008 0.000 1.066 127 T CA 1.343 63.440 62.100 -0.005 0.000 1.130 127 T CB -0.510 68.354 68.868 -0.006 0.000 0.864 127 T HN 0.450 nan 8.240 nan 0.000 0.481 128 S N 0.435 116.126 115.700 -0.016 0.000 2.527 128 S HA 0.414 4.885 4.470 0.003 0.000 0.222 128 S C 1.865 176.457 174.600 -0.014 0.000 0.985 128 S CA 0.471 58.662 58.200 -0.015 0.000 0.921 128 S CB -0.549 62.638 63.200 -0.021 0.000 0.772 128 S HN 1.377 nan 8.310 nan 0.000 0.529 129 G N -0.428 108.364 108.800 -0.013 0.000 2.168 129 G HA2 0.041 4.002 3.960 0.003 0.000 0.197 129 G HA3 0.041 4.002 3.960 0.003 0.000 0.197 129 G C 0.229 175.121 174.900 -0.014 0.000 0.997 129 G CA -0.327 44.769 45.100 -0.006 0.000 0.658 129 G HN 1.103 nan 8.290 nan 0.000 0.513 130 G N -0.931 107.848 108.800 -0.036 0.000 2.511 130 G HA2 0.894 4.856 3.960 0.003 0.000 0.318 130 G HA3 0.894 4.856 3.960 0.003 0.000 0.318 130 G C -0.450 174.383 174.900 -0.112 0.000 1.210 130 G CA -0.151 44.914 45.100 -0.059 0.000 0.969 130 G HN 1.657 nan 8.290 nan 0.000 0.484 131 A N 0.567 123.295 122.820 -0.154 0.000 2.599 131 A HA 0.676 4.998 4.320 0.003 0.000 0.281 131 A C -0.291 177.119 177.584 -0.289 0.000 1.137 131 A CA -0.437 51.413 52.037 -0.312 0.000 0.767 131 A CB 0.975 19.709 19.000 -0.444 0.000 1.266 131 A HN 0.679 nan 8.150 nan 0.000 0.420 132 S N 1.008 116.551 115.700 -0.261 0.000 2.457 132 S HA 0.549 5.021 4.470 0.003 0.000 0.289 132 S C 0.012 174.468 174.600 -0.240 0.000 1.163 132 S CA -0.452 57.611 58.200 -0.228 0.000 1.078 132 S CB 1.327 64.429 63.200 -0.163 0.000 0.987 132 S HN 0.610 nan 8.310 nan 0.000 0.482 133 V N 4.198 123.961 119.914 -0.251 0.000 2.398 133 V HA 0.470 4.592 4.120 0.003 0.000 0.286 133 V C -0.172 175.911 176.094 -0.019 0.000 1.026 133 V CA -0.640 61.593 62.300 -0.112 0.000 0.868 133 V CB 1.384 33.147 31.823 -0.100 0.000 0.982 133 V HN 0.640 nan 8.190 nan 0.000 0.443 134 V N 3.913 123.902 119.914 0.124 0.000 2.555 134 V HA 0.465 4.586 4.120 0.003 0.000 0.302 134 V C -0.287 175.887 176.094 0.134 0.000 1.038 134 V CA -0.475 61.846 62.300 0.035 0.000 0.887 134 V CB 1.873 33.532 31.823 -0.274 0.000 0.991 134 V HN 1.016 nan 8.190 nan 0.000 0.434 135 C N 6.231 125.568 119.300 0.063 0.000 2.396 135 C HA 0.741 5.203 4.460 0.003 0.000 0.321 135 C C -0.824 174.066 174.990 -0.166 0.000 1.233 135 C CA -0.679 58.326 59.018 -0.022 0.000 1.440 135 C CB -0.092 27.589 27.740 -0.097 0.000 2.110 135 C HN 0.668 nan 8.230 nan 0.000 0.473 136 F N 5.906 125.953 119.950 0.161 0.000 2.420 136 F HA 0.655 5.183 4.527 0.002 0.000 0.342 136 F C -0.025 175.804 175.800 0.049 0.000 1.113 136 F CA -0.900 57.154 58.000 0.090 0.000 1.059 136 F CB 1.253 40.323 39.000 0.117 0.000 1.128 136 F HN 0.285 nan 8.300 nan 0.000 0.475 137 L N 4.148 125.504 121.223 0.221 0.000 2.324 137 L HA 0.379 4.720 4.340 0.003 0.000 0.274 137 L C -0.505 176.537 176.870 0.286 0.000 1.012 137 L CA -0.140 54.790 54.840 0.150 0.000 0.859 137 L CB 0.822 42.869 42.059 -0.020 0.000 1.224 137 L HN 0.525 nan 8.230 nan 0.000 0.429 138 N N 2.224 121.062 118.700 0.230 0.000 2.405 138 N HA 0.391 5.133 4.740 0.003 0.000 0.299 138 N C -0.569 175.035 175.510 0.156 0.000 1.075 138 N CA -0.866 52.278 53.050 0.157 0.000 0.884 138 N CB 0.836 39.366 38.487 0.072 0.000 1.194 138 N HN 0.503 nan 8.380 nan 0.000 0.491 139 N N 0.815 119.533 118.700 0.029 0.000 2.708 139 N HA -0.198 4.543 4.740 0.003 0.000 0.255 139 N C -1.562 173.997 175.510 0.082 0.000 1.046 139 N CA 0.720 53.762 53.050 -0.013 0.000 0.715 139 N CB -1.282 37.210 38.487 0.009 0.000 0.895 139 N HN 0.412 nan 8.380 nan 0.000 0.545 140 F N -1.921 118.067 119.950 0.063 0.000 2.594 140 F HA 0.858 5.386 4.527 0.002 0.000 0.335 140 F C -0.323 175.631 175.800 0.257 0.000 1.058 140 F CA -1.398 56.637 58.000 0.059 0.000 0.981 140 F CB 1.372 40.248 39.000 -0.208 0.000 1.289 140 F HN 0.017 nan 8.300 nan 0.000 0.490 141 Y N 0.942 121.514 120.300 0.453 0.000 2.521 141 Y HA 0.525 5.076 4.550 0.002 0.000 0.332 141 Y C -3.023 173.207 175.900 0.550 0.000 1.121 141 Y CA -2.354 56.020 58.100 0.457 0.000 1.037 141 Y CB 2.440 41.053 38.460 0.254 0.000 1.330 141 Y HN 0.433 nan 8.280 nan 0.000 0.452 142 P HA 0.124 nan 4.420 nan 0.000 0.274 142 P C 0.002 177.246 177.300 -0.093 0.000 1.260 142 P CA -0.086 62.524 63.100 -0.817 0.000 0.793 142 P CB 0.824 32.237 31.700 -0.477 0.000 1.048 143 K N -0.060 120.106 120.400 -0.389 0.000 2.217 143 K HA -0.078 4.244 4.320 0.003 0.000 0.202 143 K C -0.412 176.261 176.600 0.122 0.000 1.051 143 K CA 0.889 56.981 56.287 -0.325 0.000 0.952 143 K CB -0.465 31.374 32.500 -1.103 0.000 0.736 143 K HN 0.486 nan 8.250 nan 0.000 0.453 144 D N 0.869 121.271 120.400 0.003 0.000 2.417 144 D HA 0.176 4.818 4.640 0.003 0.000 0.250 144 D C -0.409 176.015 176.300 0.206 0.000 1.166 144 D CA 0.590 54.617 54.000 0.045 0.000 0.881 144 D CB 0.986 41.761 40.800 -0.041 0.000 1.164 144 D HN 0.156 nan 8.370 nan 0.000 0.467 145 I N 1.535 122.241 120.570 0.228 0.000 2.882 145 I HA 0.239 4.411 4.170 0.003 0.000 0.298 145 I C -1.882 174.327 176.117 0.154 0.000 1.462 145 I CA -0.711 60.677 61.300 0.147 0.000 1.000 145 I CB 1.853 39.786 38.000 -0.111 0.000 1.340 145 I HN 0.326 nan 8.210 nan 0.000 0.462 146 N N 5.401 124.133 118.700 0.052 0.000 2.284 146 N HA 0.620 5.361 4.740 0.003 0.000 0.300 146 N C -1.980 173.514 175.510 -0.027 0.000 1.047 146 N CA -0.368 52.712 53.050 0.049 0.000 0.821 146 N CB 2.373 40.878 38.487 0.030 0.000 1.337 146 N HN 0.322 nan 8.380 nan 0.000 0.482 147 V N 3.064 122.964 119.914 -0.023 0.000 2.487 147 V HA 0.423 4.544 4.120 0.003 0.000 0.298 147 V C -0.346 175.701 176.094 -0.078 0.000 1.028 147 V CA -0.665 61.565 62.300 -0.117 0.000 0.860 147 V CB 1.643 33.366 31.823 -0.167 0.000 0.991 147 V HN 0.595 nan 8.190 nan 0.000 0.427 148 K N 3.343 123.659 120.400 -0.141 0.000 2.270 148 K HA 0.489 4.811 4.320 0.003 0.000 0.255 148 K C -1.571 174.945 176.600 -0.139 0.000 0.936 148 K CA -0.466 55.786 56.287 -0.057 0.000 0.809 148 K CB 2.080 34.560 32.500 -0.034 0.000 1.131 148 K HN 0.583 nan 8.250 nan 0.000 0.427 149 W N 2.718 124.007 121.300 -0.019 0.000 2.390 149 W HA 0.340 5.003 4.660 0.004 0.000 0.312 149 W C -0.012 176.475 176.519 -0.053 0.000 1.123 149 W CA -0.435 56.897 57.345 -0.022 0.000 1.202 149 W CB 1.123 30.583 29.460 -0.000 0.000 1.251 149 W HN 0.181 nan 8.180 nan 0.000 0.511 150 K N 4.135 124.620 120.400 0.142 0.000 2.270 150 K HA 0.626 4.948 4.320 0.003 0.000 0.255 150 K C -0.819 175.738 176.600 -0.070 0.000 0.936 150 K CA -0.820 55.475 56.287 0.014 0.000 0.809 150 K CB 2.001 34.477 32.500 -0.041 0.000 1.131 150 K HN 0.340 nan 8.250 nan 0.000 0.427 151 I N 2.547 123.000 120.570 -0.195 0.000 2.418 151 I HA 0.090 4.261 4.170 0.003 0.000 0.287 151 I C -0.439 175.470 176.117 -0.346 0.000 1.008 151 I CA -0.566 60.469 61.300 -0.442 0.000 1.104 151 I CB 1.696 39.331 38.000 -0.607 0.000 1.264 151 I HN 0.668 nan 8.210 nan 0.000 0.438 152 D N 5.575 125.774 120.400 -0.335 0.000 2.713 152 D HA -0.224 4.418 4.640 0.003 0.000 0.231 152 D C 1.198 177.421 176.300 -0.128 0.000 1.173 152 D CA 1.701 55.592 54.000 -0.183 0.000 0.628 152 D CB -0.665 40.071 40.800 -0.107 0.000 1.033 152 D HN 1.167 nan 8.370 nan 0.000 0.419 153 G N -1.663 107.059 108.800 -0.130 0.000 2.195 153 G HA2 -0.289 3.673 3.960 0.003 0.000 0.246 153 G HA3 -0.289 3.673 3.960 0.003 0.000 0.246 153 G C 0.353 175.209 174.900 -0.073 0.000 0.984 153 G CA 0.422 45.470 45.100 -0.087 0.000 0.633 153 G HN 0.548 nan 8.290 nan 0.000 0.525 154 S N 0.208 115.855 115.700 -0.088 0.000 2.475 154 S HA 0.551 5.022 4.470 0.003 0.000 0.298 154 S C -0.057 174.507 174.600 -0.061 0.000 1.119 154 S CA -0.462 57.698 58.200 -0.067 0.000 1.085 154 S CB 2.239 65.399 63.200 -0.066 0.000 1.028 154 S HN 0.543 nan 8.310 nan 0.000 0.489 155 E N 1.482 121.664 120.200 -0.031 0.000 2.415 155 E HA 0.149 4.501 4.350 0.003 0.000 0.263 155 E C -0.173 176.426 176.600 -0.002 0.000 0.995 155 E CA -0.115 56.284 56.400 -0.003 0.000 0.915 155 E CB 0.468 30.172 29.700 0.007 0.000 0.951 155 E HN 0.441 nan 8.360 nan 0.000 0.449 156 R N 3.187 123.708 120.500 0.035 0.000 2.473 156 R HA 0.150 4.492 4.340 0.003 0.000 0.303 156 R C -0.637 175.712 176.300 0.082 0.000 1.002 156 R CA -0.325 55.789 56.100 0.023 0.000 0.884 156 R CB 0.991 31.274 30.300 -0.029 0.000 1.173 156 R HN 0.461 nan 8.270 nan 0.000 0.464 157 Q N 1.871 121.706 119.800 0.058 0.000 2.189 157 Q HA 0.235 4.577 4.340 0.003 0.000 0.223 157 Q C -0.638 175.379 176.000 0.028 0.000 0.828 157 Q CA 0.021 55.870 55.803 0.076 0.000 0.967 157 Q CB 0.651 29.440 28.738 0.085 0.000 1.139 157 Q HN 0.592 nan 8.270 nan 0.000 0.497 158 N N 1.186 119.887 118.700 0.002 0.000 2.438 158 N HA 0.178 4.919 4.740 0.003 0.000 0.267 158 N C 0.721 176.205 175.510 -0.043 0.000 1.222 158 N CA 1.017 54.060 53.050 -0.011 0.000 0.930 158 N CB 0.782 39.264 38.487 -0.009 0.000 1.083 158 N HN 0.307 nan 8.380 nan 0.000 0.476 159 G N 0.911 109.688 108.800 -0.038 0.000 2.132 159 G HA2 -0.239 3.722 3.960 0.003 0.000 0.228 159 G HA3 -0.239 3.722 3.960 0.003 0.000 0.228 159 G C -0.224 174.611 174.900 -0.107 0.000 1.000 159 G CA -0.363 44.697 45.100 -0.066 0.000 0.693 159 G HN 0.459 nan 8.290 nan 0.000 0.515 160 V N 1.277 121.150 119.914 -0.069 0.000 2.394 160 V HA 0.690 4.811 4.120 0.003 0.000 0.282 160 V C 0.559 176.663 176.094 0.017 0.000 1.031 160 V CA -0.541 61.724 62.300 -0.058 0.000 0.881 160 V CB 1.659 33.506 31.823 0.040 0.000 0.982 160 V HN 0.311 nan 8.190 nan 0.000 0.451 161 L N 5.294 126.528 121.223 0.018 0.000 2.356 161 L HA 0.571 4.912 4.340 0.003 0.000 0.277 161 L C -0.302 176.611 176.870 0.072 0.000 0.996 161 L CA -0.346 54.524 54.840 0.051 0.000 0.822 161 L CB 1.862 43.937 42.059 0.026 0.000 1.256 161 L HN 0.637 nan 8.230 nan 0.000 0.413 162 N N 1.153 119.913 118.700 0.101 0.000 2.319 162 N HA 0.593 5.335 4.740 0.003 0.000 0.305 162 N C -1.214 174.356 175.510 0.099 0.000 1.103 162 N CA -0.476 52.603 53.050 0.049 0.000 0.815 162 N CB 2.246 40.772 38.487 0.064 0.000 1.288 162 N HN 0.371 nan 8.380 nan 0.000 0.493 163 S N 1.070 116.760 115.700 -0.017 0.000 2.572 163 S HA 0.402 4.874 4.470 0.003 0.000 0.274 163 S C -1.794 172.846 174.600 0.066 0.000 1.150 163 S CA -0.646 57.635 58.200 0.136 0.000 0.944 163 S CB 0.744 64.014 63.200 0.116 0.000 1.071 163 S HN 0.465 nan 8.310 nan 0.000 0.479 164 W N 3.703 125.070 121.300 0.112 0.000 2.520 164 W HA 0.325 4.986 4.660 0.003 0.000 0.323 164 W C 0.728 177.309 176.519 0.103 0.000 1.062 164 W CA -0.660 56.758 57.345 0.121 0.000 1.215 164 W CB 1.834 31.356 29.460 0.104 0.000 1.340 164 W HN 0.778 nan 8.180 nan 0.000 0.516 165 T N -0.684 114.032 114.554 0.270 0.000 2.828 165 T HA 0.104 4.456 4.350 0.003 0.000 0.290 165 T C 0.227 175.057 174.700 0.216 0.000 1.019 165 T CA -0.639 61.565 62.100 0.173 0.000 1.031 165 T CB 1.245 70.148 68.868 0.058 0.000 1.001 165 T HN 0.240 nan 8.240 nan 0.000 0.531 166 D N 0.812 121.295 120.400 0.139 0.000 2.361 166 D HA 0.059 4.700 4.640 0.003 0.000 0.239 166 D C 0.478 176.638 176.300 -0.233 0.000 1.200 166 D CA -0.112 53.951 54.000 0.105 0.000 0.915 166 D CB 0.525 41.467 40.800 0.237 0.000 1.170 166 D HN 0.696 nan 8.370 nan 0.000 0.444 167 Q N 0.877 120.244 119.800 -0.722 0.000 2.349 167 Q HA -0.067 4.274 4.340 0.003 0.000 0.287 167 Q C -0.218 175.228 176.000 -0.923 0.000 1.044 167 Q CA 0.163 55.189 55.803 -1.294 0.000 0.918 167 Q CB 0.661 28.454 28.738 -1.575 0.000 1.242 167 Q HN 0.337 nan 8.270 nan 0.000 0.405 168 D N 1.886 121.903 120.400 -0.639 0.000 2.351 168 D HA 0.017 4.659 4.640 0.003 0.000 0.251 168 D C -0.165 175.988 176.300 -0.244 0.000 1.137 168 D CA 0.049 53.850 54.000 -0.333 0.000 0.879 168 D CB 1.173 41.822 40.800 -0.251 0.000 1.181 168 D HN 0.600 nan 8.370 nan 0.000 0.448 169 S N 2.683 118.338 115.700 -0.075 0.000 2.522 169 S HA -0.056 4.416 4.470 0.003 0.000 0.227 169 S C 1.246 175.847 174.600 0.003 0.000 0.986 169 S CA 0.578 58.799 58.200 0.036 0.000 0.929 169 S CB 0.335 63.605 63.200 0.115 0.000 0.769 169 S HN 0.440 nan 8.310 nan 0.000 0.529 170 K N 1.576 121.954 120.400 -0.036 0.000 2.161 170 K HA 0.088 4.410 4.320 0.003 0.000 0.205 170 K C 1.405 177.972 176.600 -0.055 0.000 1.035 170 K CA 1.200 57.468 56.287 -0.031 0.000 0.970 170 K CB -0.198 32.285 32.500 -0.028 0.000 0.866 170 K HN 0.285 nan 8.250 nan 0.000 0.461 171 D N -0.903 119.447 120.400 -0.084 0.000 2.367 171 D HA 0.096 4.737 4.640 0.003 0.000 0.207 171 D C -0.301 175.916 176.300 -0.137 0.000 1.034 171 D CA 0.054 53.999 54.000 -0.091 0.000 0.861 171 D CB 0.382 41.138 40.800 -0.073 0.000 0.943 171 D HN -0.045 nan 8.370 nan 0.000 0.515 172 S N -0.940 114.645 115.700 -0.192 0.000 3.586 172 S HA -0.180 4.292 4.470 0.003 0.000 0.309 172 S C 0.505 174.929 174.600 -0.293 0.000 1.195 172 S CA 0.933 58.970 58.200 -0.272 0.000 0.895 172 S CB -2.714 60.355 63.200 -0.219 0.000 0.983 172 S HN 0.845 nan 8.310 nan 0.000 0.563 173 T N -1.385 112.999 114.554 -0.282 0.000 2.897 173 T HA 0.764 5.116 4.350 0.003 0.000 0.278 173 T C -0.283 174.098 174.700 -0.531 0.000 0.981 173 T CA -0.623 61.352 62.100 -0.209 0.000 0.973 173 T CB 1.018 69.823 68.868 -0.104 0.000 1.092 173 T HN 0.197 nan 8.240 nan 0.000 0.543 174 Y N -0.803 119.260 120.300 -0.395 0.000 2.562 174 Y HA 0.648 5.200 4.550 0.002 0.000 0.343 174 Y C 0.472 175.902 175.900 -0.783 0.000 1.025 174 Y CA -0.912 56.876 58.100 -0.521 0.000 1.082 174 Y CB 2.600 40.770 38.460 -0.483 0.000 1.264 174 Y HN 0.749 nan 8.280 nan 0.000 0.478 175 S N 2.625 118.182 115.700 -0.238 0.000 2.599 175 S HA 0.717 5.189 4.470 0.003 0.000 0.294 175 S C -1.254 173.360 174.600 0.022 0.000 1.094 175 S CA -0.919 57.222 58.200 -0.100 0.000 0.931 175 S CB 1.945 65.121 63.200 -0.041 0.000 1.093 175 S HN 0.654 nan 8.310 nan 0.000 0.488 176 M N 2.359 122.008 119.600 0.081 0.000 2.433 176 M HA 0.525 5.007 4.480 0.003 0.000 0.290 176 M C -1.536 174.740 176.300 -0.041 0.000 1.173 176 M CA -0.429 54.747 55.300 -0.207 0.000 0.905 176 M CB 2.021 34.239 32.600 -0.637 0.000 1.692 176 M HN 0.758 nan 8.290 nan 0.000 0.462 177 S N 2.283 117.953 115.700 -0.049 0.000 2.482 177 S HA 0.719 5.190 4.470 0.003 0.000 0.303 177 S C -1.025 173.554 174.600 -0.035 0.000 1.091 177 S CA -0.573 57.670 58.200 0.071 0.000 1.057 177 S CB 1.951 65.291 63.200 0.235 0.000 1.031 177 S HN 0.695 nan 8.310 nan 0.000 0.485 178 S N 1.839 117.551 115.700 0.020 0.000 2.519 178 S HA 0.687 5.159 4.470 0.003 0.000 0.309 178 S C -1.016 173.742 174.600 0.263 0.000 1.100 178 S CA -0.425 57.868 58.200 0.155 0.000 1.059 178 S CB 1.080 64.421 63.200 0.234 0.000 1.008 178 S HN 0.830 nan 8.310 nan 0.000 0.478 179 T N 5.127 119.757 114.554 0.127 0.000 2.809 179 T HA 0.420 4.772 4.350 0.003 0.000 0.284 179 T C -0.949 173.608 174.700 -0.239 0.000 0.992 179 T CA -0.406 61.674 62.100 -0.033 0.000 0.957 179 T CB 1.012 69.843 68.868 -0.061 0.000 0.942 179 T HN 0.536 nan 8.240 nan 0.000 0.439 180 L N 4.103 124.966 121.223 -0.601 0.000 2.257 180 L HA 0.613 4.955 4.340 0.003 0.000 0.290 180 L C -0.326 176.299 176.870 -0.409 0.000 1.044 180 L CA 0.288 54.692 54.840 -0.727 0.000 0.810 180 L CB 0.905 42.122 42.059 -1.403 0.000 1.193 180 L HN 0.542 nan 8.230 nan 0.000 0.425 181 T N 6.710 121.112 114.554 -0.254 0.000 2.792 181 T HA 0.662 5.013 4.350 0.003 0.000 0.280 181 T C -0.337 174.299 174.700 -0.107 0.000 0.990 181 T CA -0.309 61.690 62.100 -0.167 0.000 0.960 181 T CB 0.800 69.596 68.868 -0.120 0.000 0.939 181 T HN 0.474 nan 8.240 nan 0.000 0.439 182 L N 1.980 123.156 121.223 -0.078 0.000 2.309 182 L HA 0.641 4.983 4.340 0.003 0.000 0.261 182 L C 0.957 177.829 176.870 0.003 0.000 1.021 182 L CA -1.396 53.443 54.840 -0.000 0.000 0.823 182 L CB 1.907 44.020 42.059 0.091 0.000 1.366 182 L HN 0.630 nan 8.230 nan 0.000 0.423 183 T N -2.973 111.603 114.554 0.036 0.000 2.856 183 T HA 0.065 4.416 4.350 0.003 0.000 0.306 183 T C 0.875 175.619 174.700 0.074 0.000 1.062 183 T CA -0.367 61.755 62.100 0.036 0.000 1.083 183 T CB 1.170 70.063 68.868 0.041 0.000 0.984 183 T HN 0.752 nan 8.240 nan 0.000 0.542 184 K N 0.687 121.122 120.400 0.058 0.000 2.063 184 K HA -0.196 4.125 4.320 0.003 0.000 0.208 184 K C 1.549 178.234 176.600 0.142 0.000 1.048 184 K CA 1.914 58.264 56.287 0.106 0.000 0.928 184 K CB -0.312 32.226 32.500 0.063 0.000 0.713 184 K HN 0.659 nan 8.250 nan 0.000 0.442 185 D N 0.555 121.006 120.400 0.086 0.000 2.123 185 D HA -0.194 4.447 4.640 0.003 0.000 0.196 185 D C 1.893 178.235 176.300 0.071 0.000 0.992 185 D CA 1.344 55.382 54.000 0.063 0.000 0.833 185 D CB -0.074 40.748 40.800 0.037 0.000 0.954 185 D HN 0.353 nan 8.370 nan 0.000 0.455 186 E N -0.035 120.230 120.200 0.109 0.000 2.072 186 E HA -0.180 4.172 4.350 0.003 0.000 0.190 186 E C 2.037 178.784 176.600 0.245 0.000 0.982 186 E CA 0.573 57.060 56.400 0.144 0.000 0.803 186 E CB -0.523 29.279 29.700 0.169 0.000 0.755 186 E HN 0.280 nan 8.360 nan 0.000 0.453 187 Y N 1.663 122.053 120.300 0.150 0.000 2.181 187 Y HA -0.202 4.349 4.550 0.002 0.000 0.284 187 Y C 1.404 177.429 175.900 0.207 0.000 1.179 187 Y CA 2.210 60.430 58.100 0.201 0.000 1.179 187 Y CB -0.082 38.405 38.460 0.045 0.000 0.973 187 Y HN 0.154 nan 8.280 nan 0.000 0.519 188 E N -0.482 119.722 120.200 0.005 0.000 2.502 188 E HA -0.027 4.325 4.350 0.003 0.000 0.194 188 E C 1.647 178.161 176.600 -0.144 0.000 1.062 188 E CA -0.012 56.323 56.400 -0.107 0.000 0.867 188 E CB 0.027 29.717 29.700 -0.017 0.000 0.888 188 E HN 0.503 nan 8.360 nan 0.000 0.510 189 R N 0.260 120.622 120.500 -0.229 0.000 2.317 189 R HA 0.099 4.441 4.340 0.003 0.000 0.208 189 R C 0.261 176.109 176.300 -0.752 0.000 0.914 189 R CA 0.385 56.197 56.100 -0.480 0.000 1.060 189 R CB 0.345 30.296 30.300 -0.582 0.000 1.015 189 R HN 0.162 nan 8.270 nan 0.000 0.498 190 H N -1.767 117.265 119.070 -0.063 0.000 2.928 190 H HA 0.159 4.716 4.556 0.002 0.000 0.371 190 H C -0.179 175.071 175.328 -0.130 0.000 1.186 190 H CA -0.731 55.230 56.048 -0.144 0.000 1.134 190 H CB 1.754 31.347 29.762 -0.282 0.000 1.824 190 H HN -0.081 nan 8.280 nan 0.000 0.554 191 N N 0.503 119.173 118.700 -0.050 0.000 2.517 191 N HA -0.067 4.674 4.740 0.003 0.000 0.202 191 N C 0.170 175.649 175.510 -0.052 0.000 1.042 191 N CA 0.291 53.325 53.050 -0.027 0.000 0.952 191 N CB 0.544 39.012 38.487 -0.032 0.000 1.211 191 N HN 0.504 nan 8.380 nan 0.000 0.458 192 S N -0.325 115.259 115.700 -0.194 0.000 2.525 192 S HA 0.355 4.827 4.470 0.003 0.000 0.278 192 S C -1.171 173.142 174.600 -0.479 0.000 1.234 192 S CA -0.596 57.465 58.200 -0.230 0.000 1.058 192 S CB 0.777 63.883 63.200 -0.157 0.000 0.983 192 S HN 0.242 nan 8.310 nan 0.000 0.495 193 Y N 0.842 120.864 120.300 -0.464 0.000 2.361 193 Y HA 0.521 5.072 4.550 0.002 0.000 0.337 193 Y C 0.253 176.014 175.900 -0.231 0.000 0.965 193 Y CA -0.619 57.269 58.100 -0.353 0.000 1.091 193 Y CB 2.748 40.886 38.460 -0.538 0.000 1.182 193 Y HN 0.728 nan 8.280 nan 0.000 0.450 194 T N 2.821 117.422 114.554 0.078 0.000 2.921 194 T HA 0.430 4.781 4.350 0.003 0.000 0.297 194 T C -1.055 173.553 174.700 -0.154 0.000 1.013 194 T CA -0.720 61.364 62.100 -0.027 0.000 0.990 194 T CB 0.426 69.251 68.868 -0.071 0.000 1.023 194 T HN 0.736 nan 8.240 nan 0.000 0.447 195 C N 2.282 121.335 119.300 -0.413 0.000 2.322 195 C HA 0.773 5.235 4.460 0.003 0.000 0.324 195 C C -0.116 174.625 174.990 -0.415 0.000 1.284 195 C CA -1.034 57.524 59.018 -0.767 0.000 1.606 195 C CB -0.020 26.957 27.740 -1.272 0.000 2.251 195 C HN 0.864 nan 8.230 nan 0.000 0.502 196 E N 1.784 121.776 120.200 -0.346 0.000 2.158 196 E HA 0.581 4.933 4.350 0.003 0.000 0.271 196 E C -0.494 175.982 176.600 -0.207 0.000 0.911 196 E CA -0.259 56.014 56.400 -0.212 0.000 0.767 196 E CB 2.074 31.689 29.700 -0.141 0.000 1.120 196 E HN 0.927 nan 8.360 nan 0.000 0.405 197 A N 2.857 125.573 122.820 -0.173 0.000 2.271 197 A HA 0.425 4.747 4.320 0.003 0.000 0.317 197 A C -0.272 177.251 177.584 -0.101 0.000 1.245 197 A CA -0.572 51.367 52.037 -0.164 0.000 0.857 197 A CB 0.820 19.701 19.000 -0.198 0.000 1.175 197 A HN 0.469 nan 8.150 nan 0.000 0.512 198 T N 3.553 118.063 114.554 -0.073 0.000 2.770 198 T HA 0.395 4.746 4.350 0.003 0.000 0.297 198 T C -0.477 174.232 174.700 0.016 0.000 0.997 198 T CA 0.043 62.126 62.100 -0.029 0.000 0.949 198 T CB -0.157 68.695 68.868 -0.027 0.000 0.941 198 T HN 0.715 nan 8.240 nan 0.000 0.457 199 H N 2.269 121.277 119.070 -0.103 0.000 2.747 199 H HA 0.270 4.827 4.556 0.002 0.000 0.371 199 H C 0.923 176.220 175.328 -0.051 0.000 1.161 199 H CA -0.928 55.056 56.048 -0.105 0.000 1.167 199 H CB 1.695 31.362 29.762 -0.159 0.000 1.732 199 H HN 0.562 nan 8.280 nan 0.000 0.544 200 K N 0.505 120.570 120.400 -0.557 0.000 2.442 200 K HA -0.091 4.230 4.320 0.003 0.000 0.199 200 K C 1.054 177.514 176.600 -0.233 0.000 1.044 200 K CA 1.880 57.963 56.287 -0.340 0.000 0.941 200 K CB -0.199 32.103 32.500 -0.330 0.000 0.759 200 K HN 0.456 nan 8.250 nan 0.000 0.472 201 T N -2.217 112.199 114.554 -0.229 0.000 3.400 201 T HA 0.105 4.457 4.350 0.003 0.000 0.254 201 T C 0.234 174.942 174.700 0.013 0.000 1.153 201 T CA -0.046 62.047 62.100 -0.012 0.000 1.012 201 T CB -0.259 68.704 68.868 0.159 0.000 0.994 201 T HN 0.245 nan 8.240 nan 0.000 0.555 202 S N -0.572 115.117 115.700 -0.018 0.000 2.727 202 S HA 0.308 4.780 4.470 0.003 0.000 0.275 202 S C 0.764 175.353 174.600 -0.019 0.000 0.995 202 S CA -0.020 58.174 58.200 -0.010 0.000 0.893 202 S CB 0.435 63.639 63.200 0.006 0.000 1.135 202 S HN 0.411 nan 8.310 nan 0.000 0.460 203 T N -0.010 114.534 114.554 -0.017 0.000 3.054 203 T HA 0.198 4.550 4.350 0.003 0.000 0.259 203 T C 0.892 175.582 174.700 -0.017 0.000 1.092 203 T CA 0.828 62.917 62.100 -0.019 0.000 1.121 203 T CB -0.537 68.321 68.868 -0.017 0.000 0.912 203 T HN 1.057 nan 8.240 nan 0.000 0.489 204 S N 3.030 118.722 115.700 -0.013 0.000 2.430 204 S HA 0.432 4.904 4.470 0.003 0.000 0.282 204 S C -2.734 171.855 174.600 -0.018 0.000 1.186 204 S CA -1.387 56.804 58.200 -0.015 0.000 1.060 204 S CB 0.158 63.351 63.200 -0.011 0.000 0.966 204 S HN 0.157 nan 8.310 nan 0.000 0.501 205 P HA 0.227 nan 4.420 nan 0.000 0.269 205 P C -0.427 176.847 177.300 -0.044 0.000 1.209 205 P CA -0.317 62.759 63.100 -0.040 0.000 0.776 205 P CB 0.349 32.018 31.700 -0.051 0.000 0.876 206 I N 1.932 122.470 120.570 -0.054 0.000 2.371 206 I HA 0.208 4.379 4.170 0.003 0.000 0.290 206 I C -0.163 175.905 176.117 -0.082 0.000 1.028 206 I CA -0.435 60.831 61.300 -0.057 0.000 1.345 206 I CB 0.860 38.827 38.000 -0.056 0.000 1.407 206 I HN -0.036 nan 8.210 nan 0.000 0.501 207 V N 6.857 126.729 119.914 -0.069 0.000 2.483 207 V HA 0.443 4.564 4.120 0.003 0.000 0.297 207 V C -0.234 175.821 176.094 -0.066 0.000 1.027 207 V CA -0.811 61.440 62.300 -0.083 0.000 0.855 207 V CB 1.760 33.543 31.823 -0.067 0.000 0.995 207 V HN 0.545 nan 8.190 nan 0.000 0.424 208 K N 2.445 122.797 120.400 -0.081 0.000 2.324 208 K HA 0.819 5.141 4.320 0.003 0.000 0.253 208 K C -0.626 175.967 176.600 -0.011 0.000 0.932 208 K CA -0.383 55.881 56.287 -0.038 0.000 0.799 208 K CB 2.117 34.594 32.500 -0.038 0.000 1.154 208 K HN 0.680 nan 8.250 nan 0.000 0.425 209 S N 2.102 117.829 115.700 0.045 0.000 2.556 209 S HA 0.820 5.292 4.470 0.003 0.000 0.271 209 S C -1.647 173.062 174.600 0.182 0.000 1.135 209 S CA -0.768 57.466 58.200 0.057 0.000 0.858 209 S CB 0.579 63.770 63.200 -0.014 0.000 1.114 209 S HN 0.423 nan 8.310 nan 0.000 0.468 210 F N 1.126 121.136 119.950 0.100 0.000 2.629 210 F HA 0.735 5.263 4.527 0.001 0.000 0.316 210 F C -0.813 175.072 175.800 0.142 0.000 1.081 210 F CA -1.081 56.975 58.000 0.094 0.000 0.954 210 F CB 0.945 39.995 39.000 0.083 0.000 1.337 210 F HN 0.358 nan 8.300 nan 0.000 0.474 211 N N 1.533 120.392 118.700 0.264 0.000 2.408 211 N HA 0.292 5.033 4.740 0.003 0.000 0.280 211 N C 0.542 176.246 175.510 0.324 0.000 1.002 211 N CA -0.660 52.492 53.050 0.171 0.000 0.907 211 N CB 2.298 40.844 38.487 0.098 0.000 1.161 211 N HN 0.853 nan 8.380 nan 0.000 0.488 212 R N 2.281 122.952 120.500 0.286 0.000 2.152 212 R HA -0.087 4.255 4.340 0.003 0.000 0.232 212 R C 0.809 177.206 176.300 0.163 0.000 1.117 212 R CA 1.517 57.788 56.100 0.286 0.000 0.981 212 R CB 0.045 30.384 30.300 0.065 0.000 0.870 212 R HN 0.717 nan 8.270 nan 0.000 0.451 213 N N -0.935 117.830 118.700 0.109 0.000 2.280 213 N HA 0.010 4.751 4.740 0.003 0.000 0.192 213 N C -0.358 175.193 175.510 0.068 0.000 1.109 213 N CA -0.407 52.683 53.050 0.067 0.000 0.855 213 N CB 0.401 38.909 38.487 0.035 0.000 0.974 213 N HN 0.175 nan 8.380 nan 0.000 0.482 214 E N 0.000 120.256 120.200 0.093 0.000 2.725 214 E HA 0.000 4.352 4.350 0.003 0.000 0.291 214 E CA 0.000 56.446 56.400 0.076 0.000 0.976 214 E CB 0.000 29.751 29.700 0.086 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440