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 1nb3_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPPSMDWRKG NFVSPVKNQG ScGSCWTFST TGALESAVAI ATGKMLSLAE DATA SEQUENCE QQLVDcAFNN HGcQGGLPSQ AFEYIRYKGI MGEDTYPYKG QDDHcKFQPX DATA SEQUENCE XKAIAFVKDV ANITMNDEEA MVEAVLYNPV SFAFEVXTND FLMYRKGIYS DATA SEQUENCE STScDKVNHA VLAVGYGIPY WIVKNSWGPQ WGMNGYFLIE RGXXKXXNMc DATA SEQUENCE GLAACASYPI PV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.891 175.900 -0.016 0.000 1.272 1 Y CA 0.000 58.075 58.100 -0.041 0.000 1.940 1 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 2 P HA 0.078 nan 4.420 nan 0.000 0.266 2 P C -1.929 175.458 177.300 0.145 0.000 1.193 2 P CA -0.851 62.297 63.100 0.081 0.000 0.770 2 P CB 0.370 32.074 31.700 0.006 0.000 0.836 3 P HA -0.052 nan 4.420 nan 0.000 0.234 3 P C -0.403 176.927 177.300 0.050 0.000 1.167 3 P CA 0.855 63.984 63.100 0.048 0.000 0.763 3 P CB 0.544 32.228 31.700 -0.026 0.000 0.835 4 S N -0.669 114.979 115.700 -0.086 0.000 2.537 4 S HA 0.631 5.101 4.470 -0.000 0.000 0.271 4 S C -1.143 173.054 174.600 -0.672 0.000 1.148 4 S CA -0.494 57.451 58.200 -0.426 0.000 0.868 4 S CB 1.658 64.696 63.200 -0.270 0.000 1.115 4 S HN -0.098 nan 8.310 nan 0.000 0.461 5 M N 2.847 121.823 119.600 -1.041 0.000 2.371 5 M HA 0.580 5.060 4.480 -0.000 0.000 0.287 5 M C -2.433 173.515 176.300 -0.587 0.000 1.149 5 M CA -0.936 53.877 55.300 -0.812 0.000 0.929 5 M CB 1.922 33.956 32.600 -0.943 0.000 1.683 5 M HN 0.654 nan 8.290 nan 0.000 0.470 6 D N 2.646 122.781 120.400 -0.442 0.000 2.365 6 D HA 0.255 4.895 4.640 -0.000 0.000 0.235 6 D C -0.201 176.028 176.300 -0.118 0.000 1.368 6 D CA -0.020 53.851 54.000 -0.214 0.000 1.001 6 D CB 0.619 41.340 40.800 -0.131 0.000 1.364 6 D HN 0.708 nan 8.370 nan 0.000 0.577 7 W N 2.423 123.739 121.300 0.028 0.000 2.392 7 W HA -0.032 4.628 4.660 -0.000 0.000 0.279 7 W C 2.182 178.808 176.519 0.179 0.000 1.225 7 W CA 0.210 57.622 57.345 0.111 0.000 1.233 7 W CB 0.182 29.702 29.460 0.100 0.000 1.122 7 W HN 0.281 nan 8.180 nan 0.000 0.561 8 R N 0.631 121.316 120.500 0.307 0.000 2.096 8 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 8 R C 1.156 177.528 176.300 0.120 0.000 1.127 8 R CA 0.946 57.159 56.100 0.188 0.000 0.968 8 R CB -0.491 29.852 30.300 0.072 0.000 0.861 8 R HN 0.067 nan 8.270 nan 0.000 0.440 9 K N 1.765 122.211 120.400 0.077 0.000 3.322 9 K HA 0.069 4.389 4.320 -0.000 0.000 0.291 9 K C 0.634 177.272 176.600 0.063 0.000 1.131 9 K CA -0.243 56.061 56.287 0.028 0.000 1.185 9 K CB 0.302 32.785 32.500 -0.029 0.000 1.338 9 K HN 0.214 nan 8.250 nan 0.000 0.380 10 G N 1.226 110.118 108.800 0.153 0.000 2.468 10 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.264 10 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.264 10 G C -0.001 174.568 174.900 -0.552 0.000 1.460 10 G CA -0.443 44.454 45.100 -0.338 0.000 1.060 10 G HN 0.302 nan 8.290 nan 0.000 0.543 11 N N -0.175 117.987 118.700 -0.897 0.000 3.034 11 N HA 0.305 5.045 4.740 -0.000 0.000 0.265 11 N C -0.348 174.884 175.510 -0.464 0.000 1.166 11 N CA -0.257 52.513 53.050 -0.467 0.000 1.081 11 N CB -0.422 37.889 38.487 -0.292 0.000 1.378 11 N HN 0.350 nan 8.380 nan 0.000 0.520 12 F N 0.154 120.168 119.950 0.107 0.000 2.746 12 F HA 0.290 4.817 4.527 -0.000 0.000 0.320 12 F C -0.086 175.753 175.800 0.065 0.000 1.097 12 F CA -0.462 57.592 58.000 0.089 0.000 1.195 12 F CB 0.932 40.026 39.000 0.157 0.000 1.056 12 F HN -0.001 nan 8.300 nan 0.000 0.562 13 V N 0.664 120.723 119.914 0.241 0.000 2.569 13 V HA 0.268 4.388 4.120 -0.000 0.000 0.301 13 V C 0.158 176.347 176.094 0.160 0.000 1.044 13 V CA -1.387 61.034 62.300 0.201 0.000 0.874 13 V CB 1.482 33.462 31.823 0.261 0.000 1.002 13 V HN 0.203 nan 8.190 nan 0.000 0.424 14 S N 5.544 121.319 115.700 0.126 0.000 2.592 14 S HA 0.353 4.823 4.470 -0.000 0.000 0.256 14 S C -2.418 172.255 174.600 0.121 0.000 1.369 14 S CA -0.531 57.731 58.200 0.104 0.000 0.984 14 S CB 0.049 63.298 63.200 0.081 0.000 0.919 14 S HN 0.562 nan 8.310 nan 0.000 0.576 15 P HA 0.305 nan 4.420 nan 0.000 0.278 15 P C -0.765 176.585 177.300 0.083 0.000 1.238 15 P CA -0.690 62.473 63.100 0.105 0.000 0.794 15 P CB 0.464 32.213 31.700 0.081 0.000 0.955 16 V N 3.209 123.178 119.914 0.092 0.000 2.694 16 V HA -0.040 4.080 4.120 -0.000 0.000 0.306 16 V C 0.812 176.908 176.094 0.004 0.000 1.054 16 V CA 0.843 63.161 62.300 0.030 0.000 1.161 16 V CB -0.589 31.276 31.823 0.069 0.000 0.916 16 V HN 0.524 nan 8.190 nan 0.000 0.490 17 K N 3.193 123.548 120.400 -0.075 0.000 2.331 17 K HA 0.499 4.819 4.320 -0.000 0.000 0.238 17 K C -0.582 175.839 176.600 -0.299 0.000 1.058 17 K CA -0.910 55.294 56.287 -0.137 0.000 0.871 17 K CB 1.718 34.168 32.500 -0.083 0.000 1.292 17 K HN 0.668 nan 8.250 nan 0.000 0.470 18 N N 1.206 119.696 118.700 -0.350 0.000 2.504 18 N HA 0.005 4.745 4.740 -0.000 0.000 0.280 18 N C 0.380 175.631 175.510 -0.432 0.000 1.052 18 N CA -0.199 52.662 53.050 -0.314 0.000 0.887 18 N CB 0.991 39.428 38.487 -0.084 0.000 1.323 18 N HN 0.543 nan 8.380 nan 0.000 0.509 19 Q N 2.904 122.337 119.800 -0.612 0.000 2.437 19 Q HA 0.105 4.445 4.340 -0.000 0.000 0.210 19 Q C 1.036 177.157 176.000 0.202 0.000 0.972 19 Q CA 0.727 56.436 55.803 -0.157 0.000 0.903 19 Q CB 0.121 28.846 28.738 -0.022 0.000 0.967 19 Q HN 0.720 nan 8.270 nan 0.000 0.486 20 G N 1.662 110.484 108.800 0.036 0.000 2.552 20 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.265 20 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.265 20 G C 0.394 175.267 174.900 -0.045 0.000 1.234 20 G CA 0.537 45.646 45.100 0.016 0.000 0.944 20 G HN 0.702 nan 8.290 nan 0.000 0.568 21 S N -1.048 114.631 115.700 -0.035 0.000 2.614 21 S HA 0.416 4.886 4.470 -0.000 0.000 0.230 21 S C 0.860 175.450 174.600 -0.016 0.000 0.952 21 S CA 0.709 58.872 58.200 -0.062 0.000 0.949 21 S CB -0.336 62.824 63.200 -0.068 0.000 0.786 21 S HN 1.556 nan 8.310 nan 0.000 0.478 22 c N 1.547 120.171 118.600 0.040 0.000 2.364 22 c HA 0.804 5.374 4.570 -0.000 0.000 0.356 22 c C 1.414 175.570 174.090 0.110 0.000 1.201 22 c CA -0.413 55.958 56.329 0.069 0.000 2.227 22 c CB 0.255 42.817 42.510 0.086 0.000 2.387 22 c HN 0.540 nan 8.230 nan 0.000 0.546 23 G N 2.685 111.563 108.800 0.130 0.000 3.709 23 G HA2 0.231 4.191 3.960 -0.000 0.000 0.272 23 G HA3 0.231 4.191 3.960 -0.000 0.000 0.272 23 G C 0.721 175.783 174.900 0.270 0.000 1.259 23 G CA 0.393 45.608 45.100 0.191 0.000 1.512 23 G HN 1.111 nan 8.290 nan 0.000 0.625 24 S N -0.934 114.848 115.700 0.135 0.000 2.618 24 S HA -0.003 4.467 4.470 -0.000 0.000 0.242 24 S C 2.043 176.581 174.600 -0.103 0.000 0.972 24 S CA 0.045 58.104 58.200 -0.235 0.000 1.004 24 S CB -0.992 62.117 63.200 -0.151 0.000 0.778 24 S HN 0.597 nan 8.310 nan 0.000 0.459 25 C N 0.005 119.439 119.300 0.222 0.000 2.429 25 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 25 C C 2.446 177.531 174.990 0.158 0.000 1.262 25 C CA 0.453 59.646 59.018 0.293 0.000 1.733 25 C CB -2.172 25.780 27.740 0.354 0.000 2.010 25 C HN 0.957 nan 8.230 nan 0.000 0.483 26 W N 3.700 125.014 121.300 0.024 0.000 2.325 26 W HA -0.166 4.494 4.660 -0.000 0.000 0.299 26 W C 2.333 178.765 176.519 -0.145 0.000 1.215 26 W CA 2.558 59.859 57.345 -0.074 0.000 1.244 26 W CB -1.449 27.961 29.460 -0.082 0.000 1.140 26 W HN 0.436 nan 8.180 nan 0.000 0.523 27 T N -1.908 112.039 114.554 -1.012 0.000 2.867 27 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 27 T C 1.623 175.934 174.700 -0.649 0.000 1.057 27 T CA 1.464 62.962 62.100 -1.005 0.000 1.136 27 T CB -1.019 67.084 68.868 -1.275 0.000 0.874 27 T HN 0.279 nan 8.240 nan 0.000 0.466 28 F N 1.284 121.024 119.950 -0.350 0.000 2.325 28 F HA 0.166 4.693 4.527 -0.000 0.000 0.299 28 F C 3.076 178.777 175.800 -0.165 0.000 1.090 28 F CA 0.850 58.704 58.000 -0.244 0.000 1.392 28 F CB -0.238 38.630 39.000 -0.220 0.000 1.053 28 F HN 0.264 nan 8.300 nan 0.000 0.521 29 S N -0.946 114.751 115.700 -0.004 0.000 2.436 29 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 29 S C 1.974 176.581 174.600 0.012 0.000 1.014 29 S CA 1.587 59.784 58.200 -0.004 0.000 0.950 29 S CB -0.328 62.856 63.200 -0.026 0.000 0.784 29 S HN 0.281 nan 8.310 nan 0.000 0.504 30 T N 1.807 116.287 114.554 -0.124 0.000 2.684 30 T HA -0.068 4.282 4.350 -0.000 0.000 0.253 30 T C 2.200 176.920 174.700 0.033 0.000 1.057 30 T CA 1.954 63.916 62.100 -0.230 0.000 1.162 30 T CB -1.173 67.391 68.868 -0.507 0.000 0.868 30 T HN 0.748 nan 8.240 nan 0.000 0.409 31 T N 0.989 115.493 114.554 -0.084 0.000 2.653 31 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 31 T C 2.235 176.955 174.700 0.033 0.000 1.035 31 T CA 1.678 63.752 62.100 -0.044 0.000 1.154 31 T CB -1.417 67.365 68.868 -0.144 0.000 0.862 31 T HN 0.421 nan 8.240 nan 0.000 0.441 32 G N 1.651 110.476 108.800 0.042 0.000 2.476 32 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 32 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 32 G C 1.949 176.899 174.900 0.084 0.000 1.164 32 G CA 1.325 46.465 45.100 0.066 0.000 0.768 32 G HN 0.808 nan 8.290 nan 0.000 0.560 33 A N 0.361 123.272 122.820 0.152 0.000 1.858 33 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 33 A C 2.368 180.005 177.584 0.088 0.000 1.190 33 A CA 1.750 53.885 52.037 0.162 0.000 0.617 33 A CB -0.559 18.683 19.000 0.404 0.000 0.827 33 A HN 0.486 nan 8.150 nan 0.000 0.443 34 L N 0.131 121.458 121.223 0.173 0.000 2.191 34 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 34 L C 2.051 178.939 176.870 0.031 0.000 1.103 34 L CA 2.143 57.034 54.840 0.085 0.000 0.769 34 L CB -0.604 41.541 42.059 0.145 0.000 0.908 34 L HN 0.534 nan 8.230 nan 0.000 0.438 35 E N -1.206 119.017 120.200 0.038 0.000 2.047 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 35 E C 2.159 178.775 176.600 0.026 0.000 0.987 35 E CA 1.353 57.774 56.400 0.034 0.000 0.799 35 E CB -0.124 29.602 29.700 0.044 0.000 0.752 35 E HN 0.445 nan 8.360 nan 0.000 0.449 36 S N 0.809 116.504 115.700 -0.009 0.000 2.368 36 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 36 S C 2.040 176.549 174.600 -0.150 0.000 1.030 36 S CA 0.905 59.063 58.200 -0.070 0.000 0.999 36 S CB -0.268 62.813 63.200 -0.198 0.000 0.844 36 S HN 0.380 nan 8.310 nan 0.000 0.459 37 A N 1.317 124.048 122.820 -0.150 0.000 1.842 37 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 37 A C 2.299 179.841 177.584 -0.070 0.000 1.206 37 A CA 1.929 53.880 52.037 -0.144 0.000 0.630 37 A CB -1.406 17.534 19.000 -0.100 0.000 0.839 37 A HN 0.316 nan 8.150 nan 0.000 0.447 38 V N -0.351 119.555 119.914 -0.014 0.000 2.370 38 V HA -0.308 3.812 4.120 -0.000 0.000 0.252 38 V C 2.853 178.984 176.094 0.062 0.000 1.068 38 V CA 2.581 64.901 62.300 0.032 0.000 1.061 38 V CB -0.875 30.977 31.823 0.049 0.000 0.656 38 V HN 0.684 nan 8.190 nan 0.000 0.455 39 A N -0.726 122.145 122.820 0.085 0.000 1.874 39 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 39 A C 2.049 179.794 177.584 0.268 0.000 1.189 39 A CA 1.579 53.729 52.037 0.188 0.000 0.615 39 A CB -0.524 18.628 19.000 0.253 0.000 0.830 39 A HN 0.511 nan 8.150 nan 0.000 0.443 40 I N -0.064 120.561 120.570 0.091 0.000 2.423 40 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 40 I C 2.435 178.537 176.117 -0.026 0.000 1.151 40 I CA 1.184 62.368 61.300 -0.193 0.000 1.421 40 I CB 0.003 37.677 38.000 -0.544 0.000 1.079 40 I HN 0.357 nan 8.210 nan 0.000 0.431 41 A N -0.836 121.995 122.820 0.019 0.000 2.308 41 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 41 A C 1.712 179.336 177.584 0.066 0.000 1.216 41 A CA 1.039 53.097 52.037 0.036 0.000 0.864 41 A CB -0.289 18.720 19.000 0.015 0.000 0.902 41 A HN 0.445 nan 8.150 nan 0.000 0.499 42 T N -7.602 107.009 114.554 0.096 0.000 3.207 42 T HA 0.391 4.741 4.350 -0.000 0.000 0.277 42 T C 1.445 176.205 174.700 0.101 0.000 0.865 42 T CA 1.184 63.336 62.100 0.087 0.000 0.857 42 T CB -0.089 68.823 68.868 0.074 0.000 1.240 42 T HN 1.695 nan 8.240 nan 0.000 0.618 43 G N 2.013 110.900 108.800 0.145 0.000 2.304 43 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 43 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 43 G C 0.011 174.966 174.900 0.091 0.000 1.014 43 G CA 0.293 45.469 45.100 0.127 0.000 0.619 43 G HN 0.747 nan 8.290 nan 0.000 0.525 44 K N 0.394 120.845 120.400 0.086 0.000 2.412 44 K HA 0.514 4.834 4.320 -0.000 0.000 0.284 44 K C 0.245 176.890 176.600 0.074 0.000 1.046 44 K CA 0.040 56.369 56.287 0.070 0.000 0.999 44 K CB 0.860 33.401 32.500 0.070 0.000 0.941 44 K HN 0.292 nan 8.250 nan 0.000 0.474 45 M N 5.730 125.364 119.600 0.057 0.000 2.080 45 M HA 0.277 4.757 4.480 -0.000 0.000 0.350 45 M C -1.560 174.770 176.300 0.049 0.000 1.143 45 M CA -0.121 55.213 55.300 0.057 0.000 1.064 45 M CB 0.169 32.794 32.600 0.041 0.000 1.429 45 M HN 0.471 nan 8.290 nan 0.000 0.418 46 L N 1.658 122.911 121.223 0.049 0.000 2.544 46 L HA 0.736 5.076 4.340 -0.000 0.000 0.256 46 L C 0.064 176.956 176.870 0.035 0.000 1.097 46 L CA -0.930 53.933 54.840 0.039 0.000 0.812 46 L CB 1.651 43.730 42.059 0.033 0.000 1.440 46 L HN 0.648 nan 8.230 nan 0.000 0.496 47 S N 0.715 116.432 115.700 0.027 0.000 2.721 47 S HA 0.490 4.960 4.470 -0.000 0.000 0.264 47 S C -0.921 173.684 174.600 0.007 0.000 1.161 47 S CA -0.609 57.606 58.200 0.024 0.000 1.113 47 S CB 0.254 63.474 63.200 0.034 0.000 1.079 47 S HN 0.234 nan 8.310 nan 0.000 0.479 48 L N 2.974 124.188 121.223 -0.015 0.000 2.418 48 L HA 0.548 4.888 4.340 -0.000 0.000 0.265 48 L C 1.009 177.833 176.870 -0.077 0.000 1.143 48 L CA -0.293 54.521 54.840 -0.043 0.000 0.809 48 L CB 0.122 42.144 42.059 -0.062 0.000 1.124 48 L HN 0.733 nan 8.230 nan 0.000 0.456 49 A N 1.843 124.621 122.820 -0.069 0.000 2.545 49 A HA 0.174 4.494 4.320 -0.000 0.000 0.297 49 A C 1.196 178.631 177.584 -0.248 0.000 1.340 49 A CA -0.250 51.724 52.037 -0.105 0.000 1.016 49 A CB -0.577 18.402 19.000 -0.036 0.000 1.122 49 A HN 0.825 nan 8.150 nan 0.000 0.537 50 E N 0.985 120.979 120.200 -0.343 0.000 2.118 50 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 50 E C 1.923 178.273 176.600 -0.417 0.000 0.992 50 E CA 1.525 57.580 56.400 -0.575 0.000 0.804 50 E CB -0.010 28.998 29.700 -1.153 0.000 0.741 50 E HN 0.755 nan 8.360 nan 0.000 0.458 51 Q N 0.212 119.858 119.800 -0.257 0.000 2.096 51 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 51 Q C 2.183 177.818 176.000 -0.608 0.000 0.982 51 Q CA 1.265 56.851 55.803 -0.362 0.000 0.850 51 Q CB -0.271 28.250 28.738 -0.362 0.000 0.901 51 Q HN 0.478 nan 8.270 nan 0.000 0.422 52 Q N -0.219 119.091 119.800 -0.817 0.000 2.156 52 Q HA -0.222 4.118 4.340 -0.000 0.000 0.211 52 Q C 2.032 177.867 176.000 -0.275 0.000 0.995 52 Q CA 1.192 56.670 55.803 -0.541 0.000 0.877 52 Q CB -0.012 28.623 28.738 -0.171 0.000 0.920 52 Q HN 0.210 nan 8.270 nan 0.000 0.416 53 L N -0.587 120.472 121.223 -0.274 0.000 1.948 53 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 53 L C 2.456 179.201 176.870 -0.208 0.000 1.074 53 L CA 1.375 56.070 54.840 -0.242 0.000 0.753 53 L CB -1.428 40.441 42.059 -0.315 0.000 0.888 53 L HN 0.068 nan 8.230 nan 0.000 0.432 54 V N 0.148 119.902 119.914 -0.267 0.000 2.278 54 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 54 V C 2.192 178.240 176.094 -0.078 0.000 1.062 54 V CA 2.150 64.368 62.300 -0.137 0.000 1.038 54 V CB -0.655 31.058 31.823 -0.183 0.000 0.646 54 V HN 0.453 nan 8.190 nan 0.000 0.447 55 D N -1.119 119.202 120.400 -0.133 0.000 2.224 55 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 55 D C 1.738 177.970 176.300 -0.113 0.000 0.965 55 D CA 1.658 55.611 54.000 -0.078 0.000 0.852 55 D CB -0.062 40.761 40.800 0.039 0.000 0.947 55 D HN 0.612 nan 8.370 nan 0.000 0.494 56 c N -0.340 118.155 118.600 -0.174 0.000 3.730 56 c HA 0.629 5.199 4.570 -0.000 0.000 0.397 56 c C 1.114 174.916 174.090 -0.479 0.000 1.468 56 c CA -0.946 55.246 56.329 -0.228 0.000 1.931 56 c CB -0.509 41.953 42.510 -0.080 0.000 2.773 56 c HN 0.179 nan 8.230 nan 0.000 0.692 57 A N 0.402 122.811 122.820 -0.686 0.000 2.407 57 A HA 0.563 4.883 4.320 -0.000 0.000 0.248 57 A C 0.129 177.549 177.584 -0.274 0.000 1.082 57 A CA 0.329 51.878 52.037 -0.813 0.000 0.785 57 A CB -0.516 18.091 19.000 -0.654 0.000 1.020 57 A HN 0.626 nan 8.150 nan 0.000 0.489 58 F N -0.162 119.739 119.950 -0.081 0.000 3.056 58 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 58 F C 0.747 176.488 175.800 -0.097 0.000 0.907 58 F CA 1.208 59.184 58.000 -0.040 0.000 1.113 58 F CB -2.049 36.985 39.000 0.056 0.000 1.123 58 F HN 0.977 nan 8.300 nan 0.000 0.661 59 N N -0.703 117.964 118.700 -0.055 0.000 2.741 59 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 59 N C -0.243 175.172 175.510 -0.159 0.000 1.115 59 N CA 0.723 53.713 53.050 -0.100 0.000 0.724 59 N CB -0.351 38.120 38.487 -0.026 0.000 1.090 59 N HN 0.452 nan 8.380 nan 0.000 0.558 60 N N -0.181 118.362 118.700 -0.262 0.000 2.476 60 N HA 0.317 5.057 4.740 -0.000 0.000 0.276 60 N C -0.660 174.598 175.510 -0.419 0.000 1.204 60 N CA 0.192 53.036 53.050 -0.343 0.000 0.974 60 N CB 0.711 39.035 38.487 -0.272 0.000 1.204 60 N HN 0.272 nan 8.380 nan 0.000 0.543 61 H N -0.674 118.197 119.070 -0.331 0.000 2.695 61 H HA 0.301 4.857 4.556 -0.000 0.000 0.222 61 H C 1.169 176.619 175.328 0.203 0.000 1.412 61 H CA 0.034 56.032 56.048 -0.084 0.000 1.347 61 H CB 0.227 29.907 29.762 -0.137 0.000 1.858 61 H HN 0.829 nan 8.280 nan 0.000 0.519 62 G N 0.329 109.400 108.800 0.453 0.000 2.679 62 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.373 62 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.373 62 G C 1.483 176.638 174.900 0.424 0.000 1.114 62 G CA 1.308 46.635 45.100 0.379 0.000 0.898 62 G HN 0.587 nan 8.290 nan 0.000 0.648 63 c N 0.245 118.979 118.600 0.223 0.000 2.626 63 c HA 0.309 4.879 4.570 -0.000 0.000 0.266 63 c C 2.444 176.663 174.090 0.214 0.000 1.317 63 c CA 0.811 57.259 56.329 0.199 0.000 1.716 63 c CB -0.488 42.077 42.510 0.092 0.000 1.819 63 c HN 0.567 nan 8.230 nan 0.000 0.578 64 Q N 1.016 120.944 119.800 0.212 0.000 2.444 64 Q HA 0.370 4.710 4.340 -0.000 0.000 0.206 64 Q C 1.090 177.120 176.000 0.050 0.000 0.948 64 Q CA 0.790 56.654 55.803 0.101 0.000 0.946 64 Q CB -0.052 28.714 28.738 0.046 0.000 1.027 64 Q HN 0.701 nan 8.270 nan 0.000 0.513 65 G N -2.515 106.396 108.800 0.185 0.000 2.392 65 G HA2 0.399 4.359 3.960 -0.000 0.000 0.677 65 G HA3 0.399 4.359 3.960 -0.000 0.000 0.677 65 G C -0.285 174.082 174.900 -0.888 0.000 1.334 65 G CA -0.534 44.531 45.100 -0.058 0.000 0.961 65 G HN 0.508 nan 8.290 nan 0.000 0.616 66 G N -1.647 106.535 108.800 -1.031 0.000 2.435 66 G HA2 0.787 4.747 3.960 -0.000 0.000 0.296 66 G HA3 0.787 4.747 3.960 -0.000 0.000 0.296 66 G C -2.119 172.335 174.900 -0.743 0.000 1.240 66 G CA 0.283 44.458 45.100 -1.541 0.000 0.872 66 G HN 2.022 nan 8.290 nan 0.000 0.480 67 L N 0.305 121.103 121.223 -0.707 0.000 2.588 67 L HA 0.602 4.942 4.340 -0.000 0.000 0.263 67 L C -2.180 174.635 176.870 -0.091 0.000 0.935 67 L CA -1.489 53.227 54.840 -0.206 0.000 0.891 67 L CB 2.450 44.425 42.059 -0.141 0.000 1.318 67 L HN 0.289 nan 8.230 nan 0.000 0.409 68 P HA -0.125 nan 4.420 nan 0.000 0.216 68 P C 1.300 178.430 177.300 -0.283 0.000 1.153 68 P CA 1.724 64.696 63.100 -0.214 0.000 0.858 68 P CB 0.319 31.974 31.700 -0.076 0.000 0.789 69 S N -0.506 115.220 115.700 0.043 0.000 2.365 69 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 69 S C 2.027 176.703 174.600 0.126 0.000 1.039 69 S CA 1.507 59.823 58.200 0.194 0.000 1.033 69 S CB -1.006 62.276 63.200 0.136 0.000 0.887 69 S HN 0.305 nan 8.310 nan 0.000 0.447 70 Q N 0.687 120.509 119.800 0.036 0.000 2.046 70 Q HA 0.069 4.409 4.340 -0.000 0.000 0.200 70 Q C 2.538 178.546 176.000 0.014 0.000 0.975 70 Q CA 1.245 57.088 55.803 0.067 0.000 0.836 70 Q CB -0.426 28.332 28.738 0.033 0.000 0.896 70 Q HN 0.595 nan 8.270 nan 0.000 0.428 71 A N 0.208 122.992 122.820 -0.060 0.000 1.940 71 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 71 A C 1.709 179.229 177.584 -0.107 0.000 1.176 71 A CA 1.321 53.335 52.037 -0.037 0.000 0.631 71 A CB -0.767 18.208 19.000 -0.041 0.000 0.814 71 A HN 0.324 nan 8.150 nan 0.000 0.446 72 F N 0.547 120.486 119.950 -0.017 0.000 2.102 72 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 72 F C 2.522 178.192 175.800 -0.216 0.000 1.105 72 F CA 1.426 59.366 58.000 -0.100 0.000 1.239 72 F CB -0.673 38.284 39.000 -0.072 0.000 0.991 72 F HN 0.251 nan 8.300 nan 0.000 0.474 73 E N -0.771 119.415 120.200 -0.023 0.000 2.118 73 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 73 E C 2.090 178.226 176.600 -0.774 0.000 0.992 73 E CA 1.308 57.596 56.400 -0.187 0.000 0.804 73 E CB -0.988 28.797 29.700 0.142 0.000 0.741 73 E HN 0.526 nan 8.360 nan 0.000 0.458 74 Y N 1.935 121.580 120.300 -1.093 0.000 2.070 74 Y HA -0.211 4.339 4.550 -0.000 0.000 0.279 74 Y C 2.231 177.829 175.900 -0.502 0.000 1.134 74 Y CA 1.563 58.987 58.100 -1.126 0.000 1.113 74 Y CB -0.707 37.440 38.460 -0.523 0.000 0.981 74 Y HN -0.105 nan 8.280 nan 0.000 0.487 75 I N 0.726 120.818 120.570 -0.797 0.000 2.185 75 I HA -0.395 3.774 4.170 -0.000 0.000 0.246 75 I C 2.792 178.593 176.117 -0.527 0.000 1.088 75 I CA 2.098 62.949 61.300 -0.750 0.000 1.347 75 I CB -0.727 37.097 38.000 -0.292 0.000 1.041 75 I HN 0.279 nan 8.210 nan 0.000 0.415 76 R N 1.155 121.427 120.500 -0.380 0.000 2.070 76 R HA -0.204 4.136 4.340 -0.000 0.000 0.233 76 R C 1.563 177.681 176.300 -0.303 0.000 1.137 76 R CA 1.716 57.623 56.100 -0.320 0.000 0.945 76 R CB -0.455 29.608 30.300 -0.393 0.000 0.845 76 R HN 0.245 nan 8.270 nan 0.000 0.430 77 Y N 0.880 121.048 120.300 -0.220 0.000 2.687 77 Y HA 0.089 4.639 4.550 -0.000 0.000 0.367 77 Y C -0.028 175.810 175.900 -0.104 0.000 1.119 77 Y CA 0.704 58.764 58.100 -0.067 0.000 1.459 77 Y CB -0.093 38.459 38.460 0.154 0.000 1.399 77 Y HN 0.068 nan 8.280 nan 0.000 0.481 78 K N -0.178 120.117 120.400 -0.174 0.000 3.438 78 K HA 0.436 4.756 4.320 -0.000 0.000 0.171 78 K C -0.523 176.120 176.600 0.070 0.000 1.154 78 K CA 0.192 56.485 56.287 0.010 0.000 0.728 78 K CB 0.276 32.846 32.500 0.118 0.000 0.956 78 K HN 0.279 nan 8.250 nan 0.000 0.529 79 G N 0.920 109.624 108.800 -0.160 0.000 2.525 79 G HA2 0.022 3.982 3.960 -0.000 0.000 0.685 79 G HA3 0.022 3.982 3.960 -0.000 0.000 0.685 79 G C -1.734 172.934 174.900 -0.387 0.000 1.285 79 G CA -0.846 44.093 45.100 -0.269 0.000 0.849 79 G HN 0.188 nan 8.290 nan 0.000 0.653 80 I N 1.545 121.950 120.570 -0.275 0.000 3.042 80 I HA 0.832 5.002 4.170 -0.000 0.000 0.310 80 I C 0.602 176.716 176.117 -0.005 0.000 1.117 80 I CA -1.767 59.476 61.300 -0.096 0.000 1.003 80 I CB 2.066 39.985 38.000 -0.135 0.000 1.228 80 I HN 0.870 nan 8.210 nan 0.000 0.443 81 M N 2.667 122.332 119.600 0.108 0.000 2.821 81 M HA 0.678 5.158 4.480 -0.000 0.000 0.304 81 M C 0.003 176.334 176.300 0.052 0.000 1.233 81 M CA -0.746 54.608 55.300 0.090 0.000 0.851 81 M CB 1.173 33.874 32.600 0.168 0.000 1.723 81 M HN 0.500 nan 8.290 nan 0.000 0.493 82 G N 0.016 108.845 108.800 0.049 0.000 2.588 82 G HA2 0.245 4.205 3.960 -0.000 0.000 0.281 82 G HA3 0.245 4.205 3.960 -0.000 0.000 0.281 82 G C 0.396 175.341 174.900 0.075 0.000 1.236 82 G CA -0.427 44.698 45.100 0.042 0.000 0.969 82 G HN 0.859 nan 8.290 nan 0.000 0.504 83 E N 0.355 120.592 120.200 0.062 0.000 2.150 83 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 83 E C 2.057 178.716 176.600 0.099 0.000 0.985 83 E CA 1.402 57.853 56.400 0.085 0.000 0.814 83 E CB -0.096 29.646 29.700 0.069 0.000 0.752 83 E HN 0.709 nan 8.360 nan 0.000 0.466 84 D N 0.545 120.989 120.400 0.074 0.000 2.117 84 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 84 D C 1.892 178.230 176.300 0.064 0.000 0.987 84 D CA 1.652 55.689 54.000 0.062 0.000 0.829 84 D CB -0.655 40.172 40.800 0.045 0.000 0.961 84 D HN 0.161 nan 8.370 nan 0.000 0.460 85 T N -2.518 112.080 114.554 0.073 0.000 3.129 85 T HA -0.024 4.326 4.350 -0.000 0.000 0.251 85 T C -0.574 174.183 174.700 0.094 0.000 1.117 85 T CA -0.358 61.775 62.100 0.054 0.000 1.034 85 T CB -0.404 68.481 68.868 0.028 0.000 0.968 85 T HN 0.121 nan 8.240 nan 0.000 0.526 86 Y N 1.015 121.332 120.300 0.029 0.000 2.389 86 Y HA 0.421 4.971 4.550 -0.000 0.000 0.333 86 Y C -3.092 172.837 175.900 0.049 0.000 1.168 86 Y CA -2.924 55.199 58.100 0.038 0.000 1.383 86 Y CB 1.273 39.763 38.460 0.050 0.000 1.146 86 Y HN 0.088 nan 8.280 nan 0.000 0.503 87 P HA 0.123 nan 4.420 nan 0.000 0.277 87 P C -1.189 176.250 177.300 0.231 0.000 1.240 87 P CA -0.107 63.121 63.100 0.213 0.000 0.798 87 P CB 0.594 32.380 31.700 0.142 0.000 0.979 88 Y N 2.851 123.185 120.300 0.057 0.000 2.584 88 Y HA 0.044 4.594 4.550 -0.000 0.000 0.351 88 Y C 1.231 177.158 175.900 0.044 0.000 1.030 88 Y CA 0.520 58.631 58.100 0.018 0.000 1.332 88 Y CB 0.187 38.663 38.460 0.026 0.000 1.148 88 Y HN 0.221 nan 8.280 nan 0.000 0.528 89 K N 4.254 124.467 120.400 -0.313 0.000 2.426 89 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 89 K C 1.234 177.548 176.600 -0.475 0.000 1.028 89 K CA 0.683 56.806 56.287 -0.272 0.000 1.047 89 K CB 0.079 32.510 32.500 -0.115 0.000 0.821 89 K HN 1.076 nan 8.250 nan 0.000 0.513 90 G N 3.004 111.159 108.800 -1.075 0.000 2.198 90 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 90 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 90 G C -0.055 174.648 174.900 -0.329 0.000 1.025 90 G CA 1.210 45.807 45.100 -0.838 0.000 0.769 90 G HN 0.482 nan 8.290 nan 0.000 0.507 91 Q N -1.333 118.308 119.800 -0.265 0.000 2.738 91 Q HA 0.374 4.714 4.340 -0.000 0.000 0.301 91 Q C -1.860 174.095 176.000 -0.075 0.000 0.901 91 Q CA -1.017 54.716 55.803 -0.116 0.000 0.756 91 Q CB 0.526 29.216 28.738 -0.080 0.000 1.463 91 Q HN 0.068 nan 8.270 nan 0.000 0.432 92 D N 2.249 122.636 120.400 -0.021 0.000 2.348 92 D HA 0.219 4.859 4.640 -0.000 0.000 0.259 92 D C -0.837 175.482 176.300 0.032 0.000 1.296 92 D CA 0.620 54.624 54.000 0.007 0.000 0.931 92 D CB 0.635 41.453 40.800 0.030 0.000 1.067 92 D HN 0.295 nan 8.370 nan 0.000 0.503 93 D N 0.728 121.152 120.400 0.040 0.000 2.506 93 D HA 0.270 4.910 4.640 -0.000 0.000 0.254 93 D C -0.026 176.346 176.300 0.118 0.000 1.089 93 D CA -0.444 53.615 54.000 0.098 0.000 1.050 93 D CB 0.830 41.697 40.800 0.112 0.000 1.221 93 D HN 0.278 nan 8.370 nan 0.000 0.589 94 H N -0.860 118.248 119.070 0.064 0.000 2.488 94 H HA 0.253 4.809 4.556 -0.000 0.000 0.347 94 H C -0.263 175.139 175.328 0.122 0.000 1.174 94 H CA -0.375 55.715 56.048 0.069 0.000 1.307 94 H CB 0.977 30.766 29.762 0.046 0.000 1.517 94 H HN 0.241 nan 8.280 nan 0.000 0.554 95 c N 2.616 121.277 118.600 0.100 0.000 2.611 95 c HA 0.087 4.657 4.570 -0.000 0.000 0.416 95 c C 0.500 174.725 174.090 0.226 0.000 1.366 95 c CA 0.063 56.516 56.329 0.207 0.000 1.761 95 c CB -1.041 41.565 42.510 0.158 0.000 2.619 95 c HN 0.817 nan 8.230 nan 0.000 0.606 96 K N 4.631 125.188 120.400 0.262 0.000 2.758 96 K HA 0.194 4.514 4.320 -0.000 0.000 0.208 96 K C -0.185 176.447 176.600 0.054 0.000 1.091 96 K CA -0.330 55.936 56.287 -0.035 0.000 1.059 96 K CB 0.173 32.388 32.500 -0.476 0.000 0.801 96 K HN 0.623 nan 8.250 nan 0.000 0.470 97 F N 2.643 122.700 119.950 0.180 0.000 2.595 97 F HA -0.032 4.495 4.527 -0.000 0.000 0.359 97 F C 0.041 175.892 175.800 0.084 0.000 1.147 97 F CA 0.551 58.662 58.000 0.185 0.000 1.341 97 F CB 0.494 39.615 39.000 0.202 0.000 1.104 97 F HN 0.134 nan 8.300 nan 0.000 0.603 98 Q N 6.572 125.609 119.800 -1.273 0.000 2.650 98 Q HA 0.264 4.604 4.340 -0.000 0.000 0.239 98 Q C -2.488 172.852 176.000 -1.099 0.000 0.893 98 Q CA -1.874 53.415 55.803 -0.857 0.000 0.755 98 Q CB 1.653 30.149 28.738 -0.403 0.000 1.349 98 Q HN 0.396 nan 8.270 nan 0.000 0.461 103 A N 1.600 124.434 122.820 0.023 0.000 2.301 103 A HA 0.546 4.866 4.320 -0.000 0.000 0.298 103 A C 1.012 178.502 177.584 -0.158 0.000 1.185 103 A CA -0.669 51.349 52.037 -0.032 0.000 0.830 103 A CB -0.066 18.954 19.000 0.033 0.000 1.112 103 A HN 0.450 nan 8.150 nan 0.000 0.508 104 I N -0.622 119.801 120.570 -0.245 0.000 3.790 104 I HA 0.496 4.666 4.170 -0.000 0.000 0.305 104 I C 0.820 176.781 176.117 -0.260 0.000 1.253 104 I CA 0.398 61.613 61.300 -0.142 0.000 1.355 104 I CB 0.128 38.117 38.000 -0.017 0.000 1.137 104 I HN 0.464 nan 8.210 nan 0.000 0.435 105 A N 1.140 123.667 122.820 -0.490 0.000 2.311 105 A HA 0.833 5.153 4.320 -0.000 0.000 0.334 105 A C -1.258 175.924 177.584 -0.670 0.000 1.139 105 A CA -0.243 51.605 52.037 -0.316 0.000 0.830 105 A CB 0.942 19.860 19.000 -0.135 0.000 1.234 105 A HN 0.303 nan 8.150 nan 0.000 0.483 106 F N -0.598 119.339 119.950 -0.023 0.000 2.654 106 F HA 0.526 5.053 4.527 -0.000 0.000 0.308 106 F C -0.441 175.311 175.800 -0.081 0.000 1.108 106 F CA -0.772 57.195 58.000 -0.055 0.000 0.957 106 F CB 2.168 41.142 39.000 -0.043 0.000 1.309 106 F HN 0.312 nan 8.300 nan 0.000 0.446 107 V N 2.351 122.307 119.914 0.071 0.000 2.448 107 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 107 V C 0.584 176.624 176.094 -0.090 0.000 1.025 107 V CA -0.692 61.581 62.300 -0.045 0.000 0.859 107 V CB 1.746 33.516 31.823 -0.089 0.000 0.988 107 V HN 0.874 nan 8.190 nan 0.000 0.431 108 K N 2.603 122.940 120.400 -0.105 0.000 2.098 108 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 108 K C 0.406 176.908 176.600 -0.165 0.000 1.051 108 K CA 1.053 57.266 56.287 -0.122 0.000 0.957 108 K CB 0.348 32.787 32.500 -0.101 0.000 0.738 108 K HN 0.799 nan 8.250 nan 0.000 0.447 109 D N -1.373 118.913 120.400 -0.191 0.000 2.768 109 D HA 0.249 4.889 4.640 -0.000 0.000 0.327 109 D C -1.698 174.450 176.300 -0.252 0.000 1.302 109 D CA -0.486 53.390 54.000 -0.207 0.000 0.897 109 D CB 2.347 43.035 40.800 -0.186 0.000 1.420 109 D HN -0.179 nan 8.370 nan 0.000 0.494 110 V N 0.583 120.354 119.914 -0.240 0.000 2.577 110 V HA 0.718 4.838 4.120 -0.000 0.000 0.303 110 V C -0.345 175.566 176.094 -0.304 0.000 1.042 110 V CA -0.856 61.284 62.300 -0.267 0.000 0.872 110 V CB 1.331 33.087 31.823 -0.111 0.000 0.998 110 V HN 0.682 nan 8.190 nan 0.000 0.423 111 A N 3.751 126.280 122.820 -0.484 0.000 2.271 111 A HA 0.782 5.102 4.320 -0.000 0.000 0.317 111 A C -0.349 177.066 177.584 -0.281 0.000 1.245 111 A CA -0.502 51.217 52.037 -0.531 0.000 0.857 111 A CB 0.291 18.546 19.000 -1.241 0.000 1.175 111 A HN 0.726 nan 8.150 nan 0.000 0.512 112 N N 2.181 120.807 118.700 -0.123 0.000 2.424 112 N HA 0.383 5.123 4.740 -0.000 0.000 0.271 112 N C -0.607 174.916 175.510 0.023 0.000 0.985 112 N CA -0.464 52.579 53.050 -0.011 0.000 0.921 112 N CB 1.346 39.839 38.487 0.010 0.000 1.149 112 N HN 0.474 nan 8.380 nan 0.000 0.492 113 I N 1.809 122.421 120.570 0.069 0.000 2.416 113 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 113 I C 0.885 177.036 176.117 0.057 0.000 1.051 113 I CA -0.232 61.114 61.300 0.077 0.000 1.375 113 I CB -0.186 37.870 38.000 0.093 0.000 1.407 113 I HN 0.281 nan 8.210 nan 0.000 0.516 114 T N 7.543 122.127 114.554 0.049 0.000 2.849 114 T HA -0.072 4.278 4.350 -0.000 0.000 0.289 114 T C 0.813 175.538 174.700 0.043 0.000 1.010 114 T CA -0.027 62.099 62.100 0.042 0.000 1.161 114 T CB -0.051 68.841 68.868 0.040 0.000 0.989 114 T HN 0.456 nan 8.240 nan 0.000 0.523 115 M N 4.129 123.753 119.600 0.040 0.000 2.504 115 M HA -0.138 4.342 4.480 -0.000 0.000 0.378 115 M C 0.599 176.923 176.300 0.039 0.000 1.706 115 M CA 1.094 56.418 55.300 0.040 0.000 1.036 115 M CB -0.877 31.744 32.600 0.036 0.000 2.129 115 M HN 0.910 nan 8.290 nan 0.000 0.474 116 N N 0.982 119.706 118.700 0.041 0.000 2.948 116 N HA -0.178 4.562 4.740 -0.000 0.000 0.239 116 N C -0.756 174.780 175.510 0.043 0.000 0.954 116 N CA 0.797 53.871 53.050 0.041 0.000 0.941 116 N CB -0.843 37.668 38.487 0.041 0.000 1.101 116 N HN 0.661 nan 8.380 nan 0.000 0.579 117 D N 1.050 121.476 120.400 0.044 0.000 2.522 117 D HA 0.104 4.744 4.640 -0.000 0.000 0.218 117 D C 0.932 177.268 176.300 0.060 0.000 1.149 117 D CA 0.114 54.145 54.000 0.051 0.000 0.981 117 D CB 0.307 41.139 40.800 0.053 0.000 1.041 117 D HN 0.304 nan 8.370 nan 0.000 0.518 118 E N 1.569 121.811 120.200 0.070 0.000 2.085 118 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 118 E C 1.226 177.912 176.600 0.144 0.000 0.994 118 E CA 0.901 57.372 56.400 0.117 0.000 0.801 118 E CB 0.346 30.139 29.700 0.154 0.000 0.743 118 E HN 0.275 nan 8.360 nan 0.000 0.453 119 E N 0.300 120.555 120.200 0.091 0.000 2.160 119 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 119 E C 1.639 178.288 176.600 0.082 0.000 0.991 119 E CA 1.368 57.814 56.400 0.076 0.000 0.810 119 E CB -0.270 29.475 29.700 0.075 0.000 0.742 119 E HN 0.343 nan 8.360 nan 0.000 0.466 120 A N 0.031 122.901 122.820 0.084 0.000 1.969 120 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 120 A C 2.212 179.834 177.584 0.063 0.000 1.169 120 A CA 1.515 53.598 52.037 0.077 0.000 0.635 120 A CB -0.450 18.601 19.000 0.085 0.000 0.810 120 A HN 0.302 nan 8.150 nan 0.000 0.445 121 M N -0.707 118.946 119.600 0.088 0.000 2.084 121 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 121 M C 2.163 178.561 176.300 0.163 0.000 1.072 121 M CA 1.806 57.167 55.300 0.102 0.000 1.107 121 M CB -0.790 31.829 32.600 0.032 0.000 1.299 121 M HN 0.245 nan 8.290 nan 0.000 0.413 122 V N 0.842 120.880 119.914 0.207 0.000 2.277 122 V HA -0.354 3.766 4.120 -0.000 0.000 0.253 122 V C 2.325 178.192 176.094 -0.379 0.000 1.067 122 V CA 2.569 64.769 62.300 -0.166 0.000 1.047 122 V CB -1.096 30.511 31.823 -0.361 0.000 0.649 122 V HN 0.593 nan 8.190 nan 0.000 0.447 123 E N 0.284 120.167 120.200 -0.530 0.000 2.051 123 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 123 E C 2.243 178.618 176.600 -0.375 0.000 0.991 123 E CA 1.515 57.329 56.400 -0.978 0.000 0.799 123 E CB -0.304 29.078 29.700 -0.531 0.000 0.748 123 E HN 0.548 nan 8.360 nan 0.000 0.449 124 A N 0.986 123.746 122.820 -0.101 0.000 1.873 124 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 124 A C 2.275 179.847 177.584 -0.022 0.000 1.193 124 A CA 1.658 53.683 52.037 -0.020 0.000 0.629 124 A CB -0.899 18.068 19.000 -0.054 0.000 0.826 124 A HN 0.241 nan 8.150 nan 0.000 0.447 125 V N 1.982 121.944 119.914 0.079 0.000 3.485 125 V HA -0.154 3.966 4.120 -0.000 0.000 0.273 125 V C 1.559 177.791 176.094 0.229 0.000 1.243 125 V CA 0.419 62.896 62.300 0.295 0.000 1.201 125 V CB -1.228 30.856 31.823 0.434 0.000 0.927 125 V HN 0.494 nan 8.190 nan 0.000 0.540 126 L N -0.690 120.436 121.223 -0.161 0.000 2.725 126 L HA -0.260 4.080 4.340 -0.000 0.000 0.232 126 L C 1.507 178.123 176.870 -0.422 0.000 1.182 126 L CA 2.233 56.882 54.840 -0.318 0.000 0.809 126 L CB -1.432 40.326 42.059 -0.502 0.000 0.935 126 L HN 0.515 nan 8.230 nan 0.000 0.453 127 Y N -2.183 118.209 120.300 0.152 0.000 2.856 127 Y HA 0.195 4.745 4.550 -0.000 0.000 0.252 127 Y C 1.048 176.889 175.900 -0.099 0.000 1.145 127 Y CA -0.555 57.583 58.100 0.064 0.000 1.204 127 Y CB 0.515 38.947 38.460 -0.047 0.000 1.403 127 Y HN 0.233 nan 8.280 nan 0.000 0.462 128 N N -1.123 117.517 118.700 -0.101 0.000 3.521 128 N HA 0.288 5.028 4.740 -0.000 0.000 0.228 128 N C -3.278 171.971 175.510 -0.434 0.000 1.328 128 N CA -1.406 51.271 53.050 -0.621 0.000 0.907 128 N CB 1.780 39.974 38.487 -0.487 0.000 1.487 128 N HN -0.354 nan 8.380 nan 0.000 0.503 129 P HA 0.095 nan 4.420 nan 0.000 0.269 129 P C -1.138 176.136 177.300 -0.043 0.000 1.215 129 P CA -0.232 62.806 63.100 -0.104 0.000 0.780 129 P CB 0.633 32.279 31.700 -0.090 0.000 0.898 130 V N 2.115 122.076 119.914 0.079 0.000 2.444 130 V HA 0.182 4.302 4.120 -0.000 0.000 0.294 130 V C 0.081 176.321 176.094 0.244 0.000 1.022 130 V CA -0.421 61.952 62.300 0.120 0.000 0.850 130 V CB 1.590 33.444 31.823 0.052 0.000 0.992 130 V HN 0.429 nan 8.190 nan 0.000 0.426 131 S N 6.336 122.202 115.700 0.277 0.000 2.466 131 S HA 0.463 4.933 4.470 -0.000 0.000 0.286 131 S C -0.357 174.410 174.600 0.279 0.000 1.221 131 S CA -0.062 58.298 58.200 0.266 0.000 1.091 131 S CB -0.430 62.983 63.200 0.355 0.000 0.956 131 S HN 0.617 nan 8.310 nan 0.000 0.501 132 F N 0.886 120.844 119.950 0.014 0.000 2.764 132 F HA 0.972 5.499 4.527 -0.000 0.000 0.347 132 F C -0.556 175.259 175.800 0.024 0.000 1.151 132 F CA -1.547 56.447 58.000 -0.011 0.000 1.021 132 F CB 0.950 39.878 39.000 -0.120 0.000 1.438 132 F HN 0.464 nan 8.300 nan 0.000 0.516 133 A N 1.090 123.969 122.820 0.098 0.000 2.520 133 A HA 0.814 5.134 4.320 -0.000 0.000 0.298 133 A C -1.671 176.059 177.584 0.244 0.000 1.051 133 A CA -0.559 51.481 52.037 0.005 0.000 0.690 133 A CB 1.195 20.200 19.000 0.008 0.000 1.281 133 A HN 1.379 nan 8.150 nan 0.000 0.402 134 F N -0.470 119.446 119.950 -0.058 0.000 2.685 134 F HA 0.713 5.240 4.527 -0.000 0.000 0.315 134 F C -0.416 175.384 175.800 -0.000 0.000 1.126 134 F CA -0.806 57.206 58.000 0.021 0.000 0.950 134 F CB 1.466 40.512 39.000 0.077 0.000 1.360 134 F HN 0.529 nan 8.300 nan 0.000 0.469 135 E N 2.539 122.739 120.200 -0.000 0.000 1.941 135 E HA 0.325 4.675 4.350 -0.000 0.000 0.275 135 E C -0.525 175.950 176.600 -0.209 0.000 1.113 135 E CA -0.337 55.989 56.400 -0.122 0.000 0.878 135 E CB 1.056 30.778 29.700 0.037 0.000 1.070 135 E HN 0.612 nan 8.360 nan 0.000 0.399 139 N N 1.256 120.058 118.700 0.169 0.000 2.089 139 N HA -0.254 4.486 4.740 -0.000 0.000 0.198 139 N C 1.723 177.348 175.510 0.191 0.000 1.017 139 N CA 2.401 55.536 53.050 0.141 0.000 0.880 139 N CB 0.079 38.626 38.487 0.100 0.000 1.042 139 N HN 0.785 nan 8.380 nan 0.000 0.446 140 D N -0.024 120.526 120.400 0.251 0.000 2.178 140 D HA -0.217 4.423 4.640 -0.000 0.000 0.201 140 D C 1.638 178.175 176.300 0.395 0.000 0.980 140 D CA 0.659 54.840 54.000 0.301 0.000 0.842 140 D CB -0.769 40.233 40.800 0.335 0.000 0.948 140 D HN 0.379 nan 8.370 nan 0.000 0.472 141 F N 1.369 121.466 119.950 0.246 0.000 2.664 141 F HA 0.057 4.584 4.527 -0.000 0.000 0.297 141 F C 1.764 177.736 175.800 0.288 0.000 1.164 141 F CA 0.407 58.455 58.000 0.080 0.000 1.472 141 F CB -0.170 38.733 39.000 -0.161 0.000 1.108 141 F HN -0.095 nan 8.300 nan 0.000 0.596 142 L N -0.818 120.511 121.223 0.176 0.000 2.209 142 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 142 L C 2.062 179.091 176.870 0.266 0.000 1.094 142 L CA 0.675 55.635 54.840 0.200 0.000 0.790 142 L CB -0.489 41.631 42.059 0.101 0.000 0.932 142 L HN 0.082 nan 8.230 nan 0.000 0.447 143 M N -0.766 118.937 119.600 0.172 0.000 2.682 143 M HA -0.045 4.435 4.480 -0.000 0.000 0.235 143 M C 0.135 176.456 176.300 0.034 0.000 1.114 143 M CA 0.097 55.458 55.300 0.103 0.000 1.053 143 M CB -0.355 32.300 32.600 0.093 0.000 1.599 143 M HN 0.079 nan 8.290 nan 0.000 0.520 144 Y N 1.575 121.841 120.300 -0.057 0.000 2.770 144 Y HA -0.059 4.491 4.550 -0.000 0.000 0.342 144 Y C 1.085 176.755 175.900 -0.383 0.000 1.221 144 Y CA 0.532 58.531 58.100 -0.170 0.000 1.560 144 Y CB 0.095 38.362 38.460 -0.322 0.000 1.213 144 Y HN 0.031 nan 8.280 nan 0.000 0.525 145 R N 3.813 123.797 120.500 -0.859 0.000 2.062 145 R HA 0.305 4.645 4.340 -0.000 0.000 0.218 145 R C -0.389 175.369 176.300 -0.903 0.000 1.161 145 R CA 0.882 56.555 56.100 -0.713 0.000 0.994 145 R CB 0.291 30.365 30.300 -0.378 0.000 0.888 145 R HN 0.674 nan 8.270 nan 0.000 0.442 146 K N -1.653 118.193 120.400 -0.923 0.000 2.587 146 K HA 0.465 4.785 4.320 -0.000 0.000 0.276 146 K C -1.433 174.982 176.600 -0.308 0.000 0.956 146 K CA -0.124 55.826 56.287 -0.561 0.000 0.857 146 K CB 1.825 34.175 32.500 -0.249 0.000 1.431 146 K HN 0.361 nan 8.250 nan 0.000 0.420 147 G N 1.467 110.297 108.800 0.051 0.000 2.316 147 G HA2 0.060 4.020 3.960 -0.000 0.000 0.349 147 G HA3 0.060 4.020 3.960 -0.000 0.000 0.349 147 G C -1.640 173.442 174.900 0.304 0.000 1.274 147 G CA -0.884 44.308 45.100 0.154 0.000 1.018 147 G HN 0.461 nan 8.290 nan 0.000 0.486 148 I N 1.230 121.931 120.570 0.219 0.000 2.330 148 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 148 I C -0.116 176.189 176.117 0.313 0.000 1.025 148 I CA -0.610 60.813 61.300 0.205 0.000 1.197 148 I CB 1.194 39.268 38.000 0.123 0.000 1.358 148 I HN 0.564 nan 8.210 nan 0.000 0.467 149 Y N 6.857 127.324 120.300 0.278 0.000 2.359 149 Y HA 0.377 4.927 4.550 -0.000 0.000 0.330 149 Y C 0.405 176.440 175.900 0.225 0.000 1.143 149 Y CA 0.542 58.827 58.100 0.308 0.000 1.318 149 Y CB 1.065 39.750 38.460 0.375 0.000 1.234 149 Y HN 0.561 nan 8.280 nan 0.000 0.522 150 S N 3.260 118.683 115.700 -0.462 0.000 2.667 150 S HA 0.781 5.251 4.470 -0.000 0.000 0.292 150 S C -1.416 172.806 174.600 -0.630 0.000 1.126 150 S CA -0.449 57.568 58.200 -0.305 0.000 0.881 150 S CB 1.561 64.689 63.200 -0.121 0.000 1.132 150 S HN 0.763 nan 8.310 nan 0.000 0.492 151 S N 0.385 115.959 115.700 -0.210 0.000 2.582 151 S HA 0.378 4.848 4.470 -0.000 0.000 0.287 151 S C 0.307 174.930 174.600 0.038 0.000 1.146 151 S CA -0.036 58.118 58.200 -0.076 0.000 0.941 151 S CB 0.750 64.028 63.200 0.128 0.000 1.115 151 S HN 0.877 nan 8.310 nan 0.000 0.458 152 T N 2.103 116.683 114.554 0.043 0.000 3.035 152 T HA 0.034 4.384 4.350 -0.000 0.000 0.259 152 T C 1.891 176.638 174.700 0.077 0.000 1.078 152 T CA 1.123 63.257 62.100 0.055 0.000 1.132 152 T CB -0.335 68.559 68.868 0.043 0.000 0.900 152 T HN 0.455 nan 8.240 nan 0.000 0.480 153 S N 1.926 117.687 115.700 0.100 0.000 2.363 153 S HA -0.095 4.375 4.470 -0.000 0.000 0.218 153 S C 1.802 176.467 174.600 0.107 0.000 1.035 153 S CA 1.022 59.287 58.200 0.108 0.000 1.043 153 S CB -0.995 62.291 63.200 0.143 0.000 0.986 153 S HN 0.908 nan 8.310 nan 0.000 0.423 154 c N 2.054 120.738 118.600 0.139 0.000 2.700 154 c HA 0.351 4.921 4.570 -0.000 0.000 0.397 154 c C 1.138 175.296 174.090 0.113 0.000 1.301 154 c CA -0.532 55.878 56.329 0.135 0.000 2.219 154 c CB -0.693 41.933 42.510 0.193 0.000 2.699 154 c HN 0.734 nan 8.230 nan 0.000 0.669 155 D N -0.618 119.789 120.400 0.012 0.000 2.984 155 D HA -0.260 4.380 4.640 -0.000 0.000 0.180 155 D C 1.034 177.332 176.300 -0.002 0.000 1.316 155 D CA 2.487 56.489 54.000 0.002 0.000 0.991 155 D CB -0.385 40.418 40.800 0.005 0.000 0.957 155 D HN 0.861 nan 8.370 nan 0.000 0.469 156 K N 0.089 120.492 120.400 0.006 0.000 2.413 156 K HA 0.173 4.493 4.320 -0.000 0.000 0.204 156 K C -0.226 176.368 176.600 -0.010 0.000 1.041 156 K CA 0.066 56.353 56.287 0.000 0.000 1.082 156 K CB 1.294 33.802 32.500 0.013 0.000 0.871 156 K HN 0.190 nan 8.250 nan 0.000 0.535 157 V N 2.245 122.156 119.914 -0.004 0.000 2.557 157 V HA -0.044 4.076 4.120 -0.000 0.000 0.301 157 V C 0.353 176.412 176.094 -0.058 0.000 1.026 157 V CA 0.043 62.332 62.300 -0.018 0.000 1.137 157 V CB 0.006 31.833 31.823 0.006 0.000 0.917 157 V HN 0.419 nan 8.190 nan 0.000 0.484 158 N N 0.945 119.575 118.700 -0.115 0.000 2.232 158 N HA 0.167 4.907 4.740 -0.000 0.000 0.240 158 N C -0.428 175.025 175.510 -0.095 0.000 1.307 158 N CA -0.333 52.656 53.050 -0.102 0.000 0.859 158 N CB 0.160 38.587 38.487 -0.100 0.000 1.260 158 N HN 0.910 nan 8.380 nan 0.000 0.501 159 H N 0.293 119.171 119.070 -0.322 0.000 3.188 159 H HA 0.662 5.218 4.556 -0.000 0.000 0.325 159 H C -1.597 173.567 175.328 -0.273 0.000 1.033 159 H CA -0.801 55.044 56.048 -0.338 0.000 1.443 159 H CB 1.009 30.396 29.762 -0.626 0.000 1.968 159 H HN 0.295 nan 8.280 nan 0.000 0.449 160 A N 4.297 127.033 122.820 -0.140 0.000 2.328 160 A HA 0.703 5.023 4.320 -0.000 0.000 0.284 160 A C -0.170 177.122 177.584 -0.486 0.000 1.160 160 A CA 0.299 52.186 52.037 -0.251 0.000 0.818 160 A CB 0.130 19.122 19.000 -0.015 0.000 1.087 160 A HN 0.721 nan 8.150 nan 0.000 0.504 161 V N 0.150 119.701 119.914 -0.605 0.000 3.087 161 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 161 V C -0.881 175.008 176.094 -0.342 0.000 1.333 161 V CA -0.925 61.051 62.300 -0.539 0.000 1.054 161 V CB 1.337 32.823 31.823 -0.563 0.000 1.123 161 V HN 0.997 nan 8.190 nan 0.000 0.473 162 L N 0.708 121.858 121.223 -0.121 0.000 2.436 162 L HA 0.929 5.269 4.340 -0.000 0.000 0.268 162 L C -0.225 176.791 176.870 0.243 0.000 0.974 162 L CA -0.349 54.556 54.840 0.108 0.000 0.826 162 L CB 1.633 43.738 42.059 0.078 0.000 1.291 162 L HN 1.181 nan 8.230 nan 0.000 0.406 163 A N 3.862 126.877 122.820 0.326 0.000 2.249 163 A HA 0.532 4.851 4.320 -0.000 0.000 0.314 163 A C 0.634 178.407 177.584 0.316 0.000 1.290 163 A CA 0.046 52.261 52.037 0.296 0.000 0.893 163 A CB 0.887 19.966 19.000 0.132 0.000 1.165 163 A HN 1.243 nan 8.150 nan 0.000 0.530 164 V N 1.198 121.329 119.914 0.362 0.000 3.506 164 V HA 0.600 4.720 4.120 -0.000 0.000 0.263 164 V C 0.684 177.040 176.094 0.436 0.000 1.203 164 V CA 1.135 63.691 62.300 0.427 0.000 1.133 164 V CB -0.624 31.459 31.823 0.432 0.000 0.802 164 V HN 1.589 nan 8.190 nan 0.000 0.459 165 G N -0.347 108.647 108.800 0.323 0.000 2.321 165 G HA2 0.503 4.463 3.960 -0.000 0.000 0.296 165 G HA3 0.503 4.463 3.960 -0.000 0.000 0.296 165 G C -1.604 173.380 174.900 0.140 0.000 1.287 165 G CA -0.232 44.934 45.100 0.110 0.000 0.846 165 G HN 1.029 nan 8.290 nan 0.000 0.508 166 Y N -2.278 117.985 120.300 -0.062 0.000 2.670 166 Y HA 0.841 5.391 4.550 -0.000 0.000 0.334 166 Y C -0.056 175.603 175.900 -0.403 0.000 1.185 166 Y CA -1.350 56.581 58.100 -0.281 0.000 1.053 166 Y CB 1.651 39.764 38.460 -0.579 0.000 1.298 166 Y HN 1.655 nan 8.280 nan 0.000 0.459 167 G N 1.855 110.235 108.800 -0.700 0.000 2.078 167 G HA2 0.444 4.404 3.960 -0.000 0.000 0.297 167 G HA3 0.444 4.404 3.960 -0.000 0.000 0.297 167 G C -1.206 173.094 174.900 -1.000 0.000 1.370 167 G CA -0.885 43.803 45.100 -0.687 0.000 1.222 167 G HN 1.028 nan 8.290 nan 0.000 0.586 168 I N 2.437 123.028 120.570 0.034 0.000 2.735 168 I HA -0.188 3.982 4.170 -0.000 0.000 0.129 168 I C -1.190 174.948 176.117 0.036 0.000 0.883 168 I CA 0.259 61.590 61.300 0.053 0.000 2.782 168 I CB 0.249 38.310 38.000 0.100 0.000 0.556 168 I HN 0.318 nan 8.210 nan 0.000 0.352 169 P HA 0.366 nan 4.420 nan 0.000 0.282 169 P C -1.283 175.941 177.300 -0.128 0.000 1.249 169 P CA -0.142 62.849 63.100 -0.182 0.000 0.806 169 P CB 1.140 32.707 31.700 -0.222 0.000 0.984 170 Y N -1.827 118.382 120.300 -0.152 0.000 2.655 170 Y HA 0.689 5.239 4.550 0.000 0.000 0.336 170 Y C -1.393 174.380 175.900 -0.211 0.000 1.154 170 Y CA -1.643 56.385 58.100 -0.121 0.000 1.055 170 Y CB 0.561 39.027 38.460 0.011 0.000 1.295 170 Y HN 0.294 nan 8.280 nan 0.000 0.465 171 W N 1.250 122.678 121.300 0.213 0.000 2.497 171 W HA 0.768 5.428 4.660 -0.000 0.000 0.359 171 W C -0.840 175.807 176.519 0.212 0.000 1.131 171 W CA -0.862 56.549 57.345 0.111 0.000 1.280 171 W CB 1.545 30.946 29.460 -0.098 0.000 1.319 171 W HN 0.372 nan 8.180 nan 0.000 0.626 172 I N 3.379 124.208 120.570 0.432 0.000 2.464 172 I HA 0.205 4.375 4.170 -0.000 0.000 0.277 172 I C -0.687 175.574 176.117 0.240 0.000 1.040 172 I CA -0.907 60.565 61.300 0.286 0.000 1.153 172 I CB 0.227 38.389 38.000 0.270 0.000 1.274 172 I HN -0.042 nan 8.210 nan 0.000 0.469 173 V N 4.571 124.477 119.914 -0.014 0.000 2.481 173 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 173 V C 0.131 176.220 176.094 -0.008 0.000 1.042 173 V CA -0.848 61.384 62.300 -0.113 0.000 0.928 173 V CB 1.658 33.018 31.823 -0.772 0.000 0.986 173 V HN 0.654 nan 8.190 nan 0.000 0.462 174 K N 3.843 124.184 120.400 -0.098 0.000 2.316 174 K HA 0.360 4.680 4.320 -0.000 0.000 0.267 174 K C -0.135 176.317 176.600 -0.247 0.000 1.025 174 K CA -0.333 55.629 56.287 -0.542 0.000 0.896 174 K CB 0.744 32.921 32.500 -0.539 0.000 1.124 174 K HN 0.885 nan 8.250 nan 0.000 0.451 175 N N 0.506 119.111 118.700 -0.158 0.000 2.327 175 N HA 0.093 4.833 4.740 -0.000 0.000 0.257 175 N C -0.567 174.752 175.510 -0.317 0.000 1.281 175 N CA -0.346 52.541 53.050 -0.271 0.000 0.942 175 N CB 0.658 38.879 38.487 -0.443 0.000 1.199 175 N HN 0.562 nan 8.380 nan 0.000 0.532 176 S N -0.024 115.412 115.700 -0.441 0.000 2.327 176 S HA 0.291 4.761 4.470 -0.000 0.000 0.203 176 S C -1.082 173.448 174.600 -0.116 0.000 1.326 176 S CA -0.768 57.191 58.200 -0.401 0.000 1.248 176 S CB -0.309 62.520 63.200 -0.618 0.000 1.199 176 S HN 0.555 nan 8.310 nan 0.000 0.422 177 W N 1.610 122.743 121.300 -0.278 0.000 2.300 177 W HA 0.607 5.267 4.660 0.000 0.000 0.366 177 W C 0.887 177.347 176.519 -0.099 0.000 0.913 177 W CA -0.672 56.523 57.345 -0.251 0.000 2.200 177 W CB -0.074 29.141 29.460 -0.408 0.000 1.182 177 W HN 0.860 nan 8.180 nan 0.000 0.586 178 G N 2.189 111.048 108.800 0.098 0.000 2.722 178 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 178 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 178 G C -0.975 174.027 174.900 0.171 0.000 1.282 178 G CA -0.521 44.640 45.100 0.102 0.000 0.817 178 G HN -0.104 nan 8.290 nan 0.000 0.605 179 P HA -0.099 nan 4.420 nan 0.000 0.228 179 P C 1.057 178.460 177.300 0.173 0.000 1.151 179 P CA 1.183 64.379 63.100 0.160 0.000 0.770 179 P CB 0.229 32.001 31.700 0.120 0.000 0.786 180 Q N -1.868 118.037 119.800 0.174 0.000 2.403 180 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 180 Q C 0.287 176.410 176.000 0.205 0.000 0.932 180 Q CA 0.190 56.084 55.803 0.151 0.000 0.945 180 Q CB -0.300 28.506 28.738 0.114 0.000 1.045 180 Q HN 0.411 nan 8.270 nan 0.000 0.511 181 W N 1.084 122.451 121.300 0.111 0.000 2.433 181 W HA 0.450 5.110 4.660 -0.000 0.000 0.315 181 W C 0.889 177.504 176.519 0.159 0.000 1.087 181 W CA 0.799 58.226 57.345 0.137 0.000 1.205 181 W CB 0.708 30.306 29.460 0.229 0.000 1.288 181 W HN 0.368 nan 8.180 nan 0.000 0.504 182 G N 4.651 112.884 108.800 -0.945 0.000 2.596 182 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.295 182 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.295 182 G C 0.024 174.775 174.900 -0.248 0.000 1.240 182 G CA 0.541 45.150 45.100 -0.819 0.000 0.985 182 G HN 0.720 nan 8.290 nan 0.000 0.555 183 M N 1.683 121.272 119.600 -0.017 0.000 3.237 183 M HA 0.289 4.769 4.480 -0.000 0.000 0.266 183 M C 0.799 177.211 176.300 0.188 0.000 1.456 183 M CA 0.632 55.978 55.300 0.077 0.000 1.593 183 M CB -0.909 31.768 32.600 0.127 0.000 1.129 183 M HN 0.594 nan 8.290 nan 0.000 0.547 184 N N 1.377 120.163 118.700 0.143 0.000 2.708 184 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 184 N C 0.748 176.452 175.510 0.322 0.000 1.097 184 N CA 0.363 53.533 53.050 0.202 0.000 0.710 184 N CB -0.816 37.776 38.487 0.175 0.000 1.032 184 N HN 1.052 nan 8.380 nan 0.000 0.551 185 G N -2.428 106.586 108.800 0.357 0.000 2.201 185 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.212 185 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.212 185 G C -0.173 174.923 174.900 0.326 0.000 0.994 185 G CA 0.125 45.444 45.100 0.365 0.000 0.644 185 G HN 0.422 nan 8.290 nan 0.000 0.508 186 Y N -0.284 120.219 120.300 0.338 0.000 2.631 186 Y HA 0.777 5.327 4.550 -0.000 0.000 0.328 186 Y C 0.360 176.533 175.900 0.455 0.000 1.118 186 Y CA -0.632 57.678 58.100 0.350 0.000 1.206 186 Y CB 1.473 40.042 38.460 0.182 0.000 1.337 186 Y HN 0.457 nan 8.280 nan 0.000 0.515 187 F N -1.169 118.976 119.950 0.325 0.000 2.713 187 F HA 0.741 5.268 4.527 -0.000 0.000 0.311 187 F C -2.679 173.167 175.800 0.077 0.000 1.141 187 F CA -1.394 56.628 58.000 0.038 0.000 0.939 187 F CB 0.769 39.535 39.000 -0.390 0.000 1.325 187 F HN 0.110 nan 8.300 nan 0.000 0.453 188 L N 3.140 124.350 121.223 -0.022 0.000 2.346 188 L HA 0.665 5.005 4.340 -0.000 0.000 0.274 188 L C -0.794 176.141 176.870 0.109 0.000 1.007 188 L CA -0.733 54.075 54.840 -0.054 0.000 0.818 188 L CB 1.820 43.768 42.059 -0.185 0.000 1.284 188 L HN 0.795 nan 8.230 nan 0.000 0.424 189 I N 1.500 122.158 120.570 0.147 0.000 2.498 189 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 189 I C 0.104 176.408 176.117 0.312 0.000 1.032 189 I CA -0.634 60.826 61.300 0.267 0.000 1.073 189 I CB 1.617 39.716 38.000 0.165 0.000 1.251 189 I HN 0.747 nan 8.210 nan 0.000 0.426 190 E N 6.922 127.275 120.200 0.255 0.000 2.829 190 E HA -0.133 4.217 4.350 -0.000 0.000 0.264 190 E C -0.432 176.291 176.600 0.204 0.000 0.922 190 E CA 0.479 56.997 56.400 0.196 0.000 0.960 190 E CB 0.609 30.388 29.700 0.131 0.000 0.918 190 E HN 0.515 nan 8.360 nan 0.000 0.497 191 R N 2.683 123.229 120.500 0.078 0.000 2.596 191 R HA 0.575 4.915 4.340 -0.000 0.000 0.267 191 R C -0.048 176.246 176.300 -0.011 0.000 1.026 191 R CA 0.369 56.441 56.100 -0.046 0.000 1.087 191 R CB 1.180 31.150 30.300 -0.551 0.000 1.132 191 R HN 0.800 nan 8.270 nan 0.000 0.531 199 M N 1.716 121.384 119.600 0.113 0.000 2.303 199 M HA 0.059 4.539 4.480 -0.000 0.000 0.350 199 M C 0.918 177.320 176.300 0.170 0.000 1.518 199 M CA 0.835 56.213 55.300 0.131 0.000 1.070 199 M CB -0.806 31.878 32.600 0.141 0.000 1.910 199 M HN 0.504 nan 8.290 nan 0.000 0.458 200 c N 2.467 121.178 118.600 0.185 0.000 4.167 200 c HA -0.160 4.410 4.570 -0.000 0.000 0.302 200 c C 1.379 175.608 174.090 0.231 0.000 1.384 200 c CA 0.235 56.704 56.329 0.232 0.000 2.041 200 c CB -3.219 39.518 42.510 0.379 0.000 1.303 200 c HN 1.289 nan 8.230 nan 0.000 0.718 201 G N 0.432 109.328 108.800 0.159 0.000 2.379 201 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.297 201 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.297 201 G C 0.707 175.711 174.900 0.172 0.000 1.004 201 G CA 0.746 45.929 45.100 0.137 0.000 0.921 201 G HN 1.865 nan 8.290 nan 0.000 0.511 202 L N -2.132 119.190 121.223 0.163 0.000 2.351 202 L HA 0.244 4.584 4.340 -0.000 0.000 0.220 202 L C 1.978 178.866 176.870 0.029 0.000 1.127 202 L CA 2.321 57.253 54.840 0.153 0.000 0.786 202 L CB -0.160 41.853 42.059 -0.078 0.000 0.914 202 L HN 0.625 nan 8.230 nan 0.000 0.443 203 A N -1.062 121.763 122.820 0.010 0.000 2.564 203 A HA 0.621 4.941 4.320 -0.000 0.000 0.279 203 A C 2.007 179.617 177.584 0.045 0.000 1.232 203 A CA 0.403 52.432 52.037 -0.013 0.000 0.950 203 A CB -0.058 18.922 19.000 -0.034 0.000 1.138 203 A HN 0.490 nan 8.150 nan 0.000 0.526 204 A N -0.354 122.511 122.820 0.074 0.000 1.930 204 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 204 A C 1.417 179.041 177.584 0.066 0.000 1.175 204 A CA 1.580 53.657 52.037 0.068 0.000 0.627 204 A CB -0.813 18.230 19.000 0.072 0.000 0.815 204 A HN 1.393 nan 8.150 nan 0.000 0.443 205 C N -2.502 116.849 119.300 0.085 0.000 3.517 205 C HA 0.817 5.277 4.460 -0.000 0.000 0.202 205 C C 0.249 175.306 174.990 0.112 0.000 1.370 205 C CA -0.922 58.145 59.018 0.081 0.000 1.308 205 C CB -0.958 26.818 27.740 0.061 0.000 1.840 205 C HN 0.685 nan 8.230 nan 0.000 0.525 206 A N 1.991 124.880 122.820 0.115 0.000 2.299 206 A HA 1.043 5.363 4.320 -0.000 0.000 0.332 206 A C 0.195 177.873 177.584 0.157 0.000 1.131 206 A CA 0.311 52.439 52.037 0.152 0.000 0.844 206 A CB 1.252 20.317 19.000 0.109 0.000 1.251 206 A HN 2.023 nan 8.150 nan 0.000 0.486 207 S N -1.306 114.523 115.700 0.216 0.000 2.660 207 S HA 0.688 5.158 4.470 -0.000 0.000 0.264 207 S C -1.159 173.629 174.600 0.313 0.000 1.131 207 S CA -0.217 58.115 58.200 0.221 0.000 0.846 207 S CB 0.412 63.715 63.200 0.172 0.000 1.151 207 S HN 2.158 nan 8.310 nan 0.000 0.486 208 Y N -2.192 118.059 120.300 -0.082 0.000 2.624 208 Y HA 0.883 5.433 4.550 -0.000 0.000 0.334 208 Y C -3.528 171.993 175.900 -0.632 0.000 1.155 208 Y CA -2.169 55.748 58.100 -0.306 0.000 1.046 208 Y CB 0.977 39.333 38.460 -0.174 0.000 1.316 208 Y HN 0.636 nan 8.280 nan 0.000 0.457 209 P HA 0.371 nan 4.420 nan 0.000 0.298 209 P C -1.026 176.044 177.300 -0.383 0.000 1.314 209 P CA -0.213 62.409 63.100 -0.796 0.000 0.854 209 P CB 2.269 33.355 31.700 -1.023 0.000 1.019 210 I N 6.668 127.020 120.570 -0.363 0.000 2.291 210 I HA 0.235 4.404 4.170 -0.000 0.000 0.292 210 I C -1.240 174.779 176.117 -0.164 0.000 1.064 210 I CA -2.495 58.668 61.300 -0.228 0.000 1.269 210 I CB 0.493 38.347 38.000 -0.242 0.000 1.418 210 I HN 0.304 nan 8.210 nan 0.000 0.485 211 P HA 0.266 nan 4.420 nan 0.000 0.330 211 P C -0.210 177.071 177.300 -0.032 0.000 1.436 211 P CA 0.507 63.578 63.100 -0.048 0.000 0.845 211 P CB 0.638 32.327 31.700 -0.017 0.000 2.027 212 V N 0.000 119.901 119.914 -0.021 0.000 2.409 212 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 212 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 212 V CB 0.000 31.843 31.823 0.034 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556