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 1dlk_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT cVTTGWGLTR YTNANTPDRL QQASLPLLSN DATA SEQUENCE TNcKKYWGTK IKDAMIcAGA SGVSScMGDS GGPLVcKKNG AWTLVGIVSW DATA SEQUENCE GSSTcSTSTP GVYARVTALV NWVQQTLAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.123 176.117 0.010 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 17 V N 6.253 126.182 119.914 0.025 0.000 2.432 17 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 17 V C 0.521 176.628 176.094 0.022 0.000 1.043 17 V CA -0.170 62.151 62.300 0.035 0.000 0.925 17 V CB 1.166 33.024 31.823 0.058 0.000 0.985 17 V HN 0.940 nan 8.190 nan 0.000 0.466 18 N N 2.919 121.631 118.700 0.019 0.000 2.780 18 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 18 N C 0.271 175.783 175.510 0.005 0.000 1.102 18 N CA 1.145 54.204 53.050 0.015 0.000 0.697 18 N CB -0.948 37.551 38.487 0.019 0.000 1.028 18 N HN 0.959 nan 8.380 nan 0.000 0.554 19 G N -0.386 108.411 108.800 -0.005 0.000 2.736 19 G HA2 0.683 4.643 3.960 -0.000 0.000 0.229 19 G HA3 0.683 4.643 3.960 -0.000 0.000 0.229 19 G C -0.268 174.626 174.900 -0.010 0.000 1.380 19 G CA -0.163 44.927 45.100 -0.017 0.000 1.040 19 G HN 0.329 nan 8.290 nan 0.000 0.568 20 E N -0.903 119.289 120.200 -0.012 0.000 2.408 20 E HA 0.334 4.684 4.350 -0.000 0.000 0.275 20 E C -1.240 175.366 176.600 0.011 0.000 0.935 20 E CA -0.768 55.636 56.400 0.006 0.000 0.775 20 E CB 1.741 31.452 29.700 0.019 0.000 1.277 20 E HN 0.452 nan 8.360 nan 0.000 0.455 21 E N 0.515 120.737 120.200 0.036 0.000 2.392 21 E HA 0.329 4.679 4.350 -0.000 0.000 0.264 21 E C -0.250 176.413 176.600 0.105 0.000 1.024 21 E CA -0.157 56.293 56.400 0.083 0.000 0.903 21 E CB 0.897 30.689 29.700 0.152 0.000 0.963 21 E HN 0.548 nan 8.360 nan 0.000 0.432 22 A N 2.586 125.503 122.820 0.162 0.000 2.287 22 A HA 0.310 4.630 4.320 -0.000 0.000 0.273 22 A C -0.035 177.545 177.584 -0.007 0.000 1.091 22 A CA -0.676 51.447 52.037 0.143 0.000 0.817 22 A CB 0.692 19.839 19.000 0.246 0.000 1.069 22 A HN 0.408 nan 8.150 nan 0.000 0.492 23 V N 2.539 122.367 119.914 -0.143 0.000 2.614 23 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 23 V C -1.990 173.828 176.094 -0.461 0.000 1.049 23 V CA -0.985 61.136 62.300 -0.299 0.000 1.038 23 V CB 0.740 32.398 31.823 -0.275 0.000 0.980 23 V HN 0.760 nan 8.190 nan 0.000 0.481 24 P HA 0.158 nan 4.420 nan 0.000 0.264 24 P C 0.930 177.987 177.300 -0.405 0.000 1.193 24 P CA 1.149 63.760 63.100 -0.814 0.000 0.763 24 P CB 0.495 31.639 31.700 -0.926 0.000 0.810 25 G N 2.854 111.494 108.800 -0.267 0.000 2.189 25 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 25 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 25 G C 1.019 175.707 174.900 -0.353 0.000 0.975 25 G CA 0.648 45.610 45.100 -0.231 0.000 0.644 25 G HN 0.593 nan 8.290 nan 0.000 0.537 26 S N -1.873 113.534 115.700 -0.488 0.000 2.561 26 S HA 0.169 4.639 4.470 -0.000 0.000 0.225 26 S C 0.635 174.527 174.600 -1.180 0.000 0.977 26 S CA 0.587 58.324 58.200 -0.771 0.000 0.926 26 S CB -0.196 62.468 63.200 -0.894 0.000 0.769 26 S HN 0.618 nan 8.310 nan 0.000 0.533 27 W N 2.398 123.334 121.300 -0.607 0.000 2.148 27 W HA 0.415 5.075 4.660 -0.000 0.000 0.288 27 W C -2.117 173.752 176.519 -1.084 0.000 0.920 27 W CA -2.100 54.606 57.345 -1.065 0.000 1.904 27 W CB 1.139 30.121 29.460 -0.796 0.000 2.083 27 W HN 0.071 nan 8.180 nan 0.000 0.398 28 P HA -0.180 nan 4.420 nan 0.000 0.223 28 P C 0.886 178.037 177.300 -0.249 0.000 1.151 28 P CA 1.531 64.386 63.100 -0.409 0.000 0.787 28 P CB 0.080 31.606 31.700 -0.290 0.000 0.788 29 W N 0.161 121.463 121.300 0.004 0.000 2.905 29 W HA 0.278 4.938 4.660 -0.000 0.000 0.251 29 W C 0.779 177.334 176.519 0.060 0.000 1.305 29 W CA -0.453 56.897 57.345 0.008 0.000 1.465 29 W CB -1.549 27.926 29.460 0.025 0.000 1.122 29 W HN -0.128 nan 8.180 nan 0.000 0.659 30 Q N 3.084 122.827 119.800 -0.095 0.000 2.262 30 Q HA 0.252 4.592 4.340 -0.000 0.000 0.272 30 Q C -0.140 175.974 176.000 0.190 0.000 1.076 30 Q CA -0.110 55.730 55.803 0.062 0.000 0.905 30 Q CB 0.783 29.447 28.738 -0.123 0.000 1.182 30 Q HN 0.268 nan 8.270 nan 0.000 0.390 31 V N 1.303 121.363 119.914 0.244 0.000 2.994 31 V HA 0.829 4.949 4.120 -0.000 0.000 0.318 31 V C -0.415 175.861 176.094 0.303 0.000 1.085 31 V CA -0.694 61.750 62.300 0.240 0.000 0.998 31 V CB 1.930 33.845 31.823 0.154 0.000 1.063 31 V HN 0.722 nan 8.190 nan 0.000 0.447 32 S N 2.179 117.963 115.700 0.140 0.000 2.454 32 S HA 0.717 5.187 4.470 -0.000 0.000 0.306 32 S C -0.834 173.687 174.600 -0.132 0.000 1.100 32 S CA -0.694 57.520 58.200 0.022 0.000 1.087 32 S CB 0.788 63.788 63.200 -0.335 0.000 1.019 32 S HN 0.781 nan 8.310 nan 0.000 0.480 33 L N 4.491 125.508 121.223 -0.344 0.000 2.275 33 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 33 L C 0.110 176.536 176.870 -0.740 0.000 1.046 33 L CA -0.256 54.254 54.840 -0.550 0.000 0.805 33 L CB 1.443 43.037 42.059 -0.775 0.000 1.193 33 L HN 0.703 nan 8.230 nan 0.000 0.426 34 Q N 1.251 120.875 119.800 -0.293 0.000 2.423 34 Q HA 0.303 4.643 4.340 -0.000 0.000 0.278 34 Q C -1.160 175.020 176.000 0.299 0.000 1.097 34 Q CA -1.034 54.758 55.803 -0.019 0.000 0.809 34 Q CB 2.695 31.411 28.738 -0.036 0.000 1.391 34 Q HN 0.656 nan 8.270 nan 0.000 0.428 35 D N -0.061 120.587 120.400 0.414 0.000 2.398 35 D HA 0.035 4.675 4.640 -0.000 0.000 0.264 35 D C 0.210 176.602 176.300 0.153 0.000 1.263 35 D CA -0.291 53.874 54.000 0.276 0.000 1.037 35 D CB 0.562 41.458 40.800 0.161 0.000 1.101 35 D HN 0.348 nan 8.370 nan 0.000 0.551 36 K N -1.522 118.933 120.400 0.092 0.000 2.515 36 K HA -0.046 4.274 4.320 -0.000 0.000 0.196 36 K C 1.448 178.081 176.600 0.054 0.000 1.038 36 K CA 1.250 57.571 56.287 0.057 0.000 0.967 36 K CB -0.402 32.117 32.500 0.032 0.000 0.780 36 K HN 0.624 nan 8.250 nan 0.000 0.483 37 T N -3.154 111.444 114.554 0.074 0.000 3.086 37 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 37 T C 1.288 176.041 174.700 0.088 0.000 1.074 37 T CA 0.303 62.445 62.100 0.070 0.000 0.988 37 T CB 0.500 69.408 68.868 0.067 0.000 0.988 37 T HN 0.301 nan 8.240 nan 0.000 0.530 38 G N 1.006 109.866 108.800 0.099 0.000 2.141 38 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.231 38 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.231 38 G C -0.256 174.698 174.900 0.090 0.000 0.984 38 G CA -0.158 44.976 45.100 0.058 0.000 0.660 38 G HN 0.633 nan 8.290 nan 0.000 0.525 39 F N 3.488 123.462 119.950 0.040 0.000 2.424 39 F HA 0.549 5.076 4.527 -0.000 0.000 0.356 39 F C 0.859 176.728 175.800 0.116 0.000 1.110 39 F CA -1.173 56.869 58.000 0.069 0.000 1.161 39 F CB 0.533 39.580 39.000 0.077 0.000 1.115 39 F HN 0.260 nan 8.300 nan 0.000 0.507 40 H N 7.738 126.488 119.070 -0.534 0.000 2.767 40 H HA 0.072 4.628 4.556 -0.000 0.000 0.316 40 H C -0.208 174.957 175.328 -0.270 0.000 1.059 40 H CA 0.316 56.109 56.048 -0.425 0.000 1.461 40 H CB 0.641 30.095 29.762 -0.513 0.000 1.475 40 H HN 0.820 nan 8.280 nan 0.000 0.531 41 F N 2.091 121.701 119.950 -0.568 0.000 2.778 41 F HA 0.381 4.908 4.527 -0.000 0.000 0.314 41 F C -0.157 175.395 175.800 -0.413 0.000 1.073 41 F CA -0.657 57.153 58.000 -0.317 0.000 1.218 41 F CB 0.167 39.165 39.000 -0.004 0.000 1.037 41 F HN 0.271 nan 8.300 nan 0.000 0.594 42 c N 0.515 118.515 118.600 -1.000 0.000 3.291 42 c HA 0.827 5.397 4.570 -0.000 0.000 0.316 42 c C 0.736 174.615 174.090 -0.352 0.000 1.391 42 c CA -0.430 55.603 56.329 -0.494 0.000 1.394 42 c CB 1.213 43.546 42.510 -0.295 0.000 1.744 42 c HN 0.668 nan 8.230 nan 0.000 0.461 43 G N -0.329 108.455 108.800 -0.027 0.000 2.642 43 G HA2 0.814 4.774 3.960 -0.000 0.000 0.291 43 G HA3 0.814 4.774 3.960 -0.000 0.000 0.291 43 G C -0.380 174.549 174.900 0.049 0.000 1.345 43 G CA 0.133 45.308 45.100 0.125 0.000 1.043 43 G HN 1.386 nan 8.290 nan 0.000 0.528 44 G N -1.991 106.876 108.800 0.112 0.000 2.559 44 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 44 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 44 G C -1.459 173.546 174.900 0.174 0.000 1.424 44 G CA -0.260 44.907 45.100 0.112 0.000 0.786 44 G HN 0.856 nan 8.290 nan 0.000 0.485 45 S N -0.502 115.307 115.700 0.182 0.000 2.557 45 S HA 0.542 5.012 4.470 -0.000 0.000 0.291 45 S C -0.287 174.450 174.600 0.228 0.000 1.116 45 S CA -0.513 57.832 58.200 0.243 0.000 0.992 45 S CB 1.467 64.772 63.200 0.174 0.000 1.028 45 S HN 0.565 nan 8.310 nan 0.000 0.484 46 L N 3.789 125.182 121.223 0.284 0.000 2.410 46 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 46 L C 1.219 178.234 176.870 0.243 0.000 1.152 46 L CA 0.058 55.069 54.840 0.284 0.000 0.855 46 L CB 0.287 42.537 42.059 0.318 0.000 1.129 46 L HN 0.777 nan 8.230 nan 0.000 0.463 47 I N -0.139 120.572 120.570 0.234 0.000 4.181 47 I HA 0.286 4.456 4.170 -0.000 0.000 0.331 47 I C 0.433 176.679 176.117 0.216 0.000 1.312 47 I CA -0.208 61.187 61.300 0.158 0.000 1.146 47 I CB 0.022 38.071 38.000 0.082 0.000 1.074 47 I HN 0.799 nan 8.210 nan 0.000 0.402 48 N N 0.303 119.202 118.700 0.331 0.000 3.387 48 N HA 0.119 4.859 4.740 -0.000 0.000 0.294 48 N C -0.525 175.181 175.510 0.327 0.000 1.519 48 N CA -0.586 52.665 53.050 0.335 0.000 0.875 48 N CB 0.943 39.549 38.487 0.198 0.000 1.657 48 N HN -0.076 nan 8.380 nan 0.000 0.527 49 E N -0.377 119.794 120.200 -0.049 0.000 2.208 49 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 49 E C 0.570 177.163 176.600 -0.011 0.000 0.988 49 E CA 0.991 57.236 56.400 -0.258 0.000 0.828 49 E CB -0.035 29.366 29.700 -0.497 0.000 0.763 49 E HN 0.361 nan 8.360 nan 0.000 0.478 50 N N -0.967 117.770 118.700 0.063 0.000 2.220 50 N HA 0.041 4.781 4.740 -0.000 0.000 0.195 50 N C -0.809 174.606 175.510 -0.158 0.000 1.123 50 N CA 0.279 53.293 53.050 -0.060 0.000 0.874 50 N CB 0.578 39.006 38.487 -0.099 0.000 0.995 50 N HN 0.054 nan 8.380 nan 0.000 0.498 51 W N 0.436 121.772 121.300 0.060 0.000 2.998 51 W HA 0.530 5.190 4.660 -0.000 0.000 0.335 51 W C -0.645 175.931 176.519 0.096 0.000 1.110 51 W CA -0.559 56.824 57.345 0.064 0.000 1.230 51 W CB 1.239 30.711 29.460 0.020 0.000 1.405 51 W HN -0.439 nan 8.180 nan 0.000 0.493 52 V N 3.365 123.487 119.914 0.346 0.000 2.769 52 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 52 V C -0.822 175.422 176.094 0.250 0.000 1.061 52 V CA -1.202 61.250 62.300 0.254 0.000 0.931 52 V CB 1.915 33.848 31.823 0.183 0.000 1.010 52 V HN 0.339 nan 8.190 nan 0.000 0.433 53 V N 3.769 123.801 119.914 0.196 0.000 2.513 53 V HA 0.878 4.998 4.120 -0.000 0.000 0.299 53 V C -0.151 176.027 176.094 0.140 0.000 1.035 53 V CA 0.529 62.936 62.300 0.178 0.000 0.889 53 V CB 1.915 33.825 31.823 0.144 0.000 0.988 53 V HN 1.113 nan 8.190 nan 0.000 0.440 54 T N 4.168 118.799 114.554 0.128 0.000 2.626 54 T HA 0.746 5.096 4.350 -0.000 0.000 0.299 54 T C -0.825 173.894 174.700 0.031 0.000 1.181 54 T CA 0.074 62.214 62.100 0.066 0.000 1.053 54 T CB 1.491 70.384 68.868 0.042 0.000 1.566 54 T HN 1.374 nan 8.240 nan 0.000 0.486 55 A N 0.547 123.340 122.820 -0.045 0.000 2.301 55 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 55 A C 1.387 178.847 177.584 -0.207 0.000 1.185 55 A CA 0.223 52.194 52.037 -0.111 0.000 0.830 55 A CB 0.418 19.317 19.000 -0.169 0.000 1.112 55 A HN 1.178 nan 8.150 nan 0.000 0.508 56 A N 1.346 123.998 122.820 -0.280 0.000 2.019 56 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 56 A C 1.756 179.037 177.584 -0.504 0.000 1.164 56 A CA 1.748 53.503 52.037 -0.469 0.000 0.644 56 A CB -0.902 17.551 19.000 -0.910 0.000 0.805 56 A HN 1.086 nan 8.150 nan 0.000 0.449 57 H N -2.126 116.728 119.070 -0.360 0.000 2.546 57 H HA -0.028 4.528 4.556 -0.000 0.000 0.277 57 H C 1.677 176.999 175.328 -0.010 0.000 1.004 57 H CA 1.161 57.139 56.048 -0.117 0.000 1.231 57 H CB -0.631 29.172 29.762 0.068 0.000 1.382 57 H HN 0.398 nan 8.280 nan 0.000 0.580 58 c N 1.056 119.410 118.600 -0.410 0.000 2.432 58 c HA 0.085 4.655 4.570 -0.000 0.000 0.282 58 c C 2.029 176.132 174.090 0.023 0.000 1.388 58 c CA 1.171 57.416 56.329 -0.140 0.000 1.777 58 c CB -1.168 41.320 42.510 -0.037 0.000 1.882 58 c HN 0.941 nan 8.230 nan 0.000 0.520 59 G N 0.469 109.256 108.800 -0.023 0.000 2.221 59 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.265 59 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.265 59 G C 0.050 174.946 174.900 -0.007 0.000 1.041 59 G CA 0.291 45.378 45.100 -0.021 0.000 0.807 59 G HN 0.420 nan 8.290 nan 0.000 0.502 60 V N 1.197 121.159 119.914 0.081 0.000 2.673 60 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 60 V C 1.289 177.418 176.094 0.059 0.000 1.046 60 V CA 0.957 63.341 62.300 0.141 0.000 1.126 60 V CB 0.859 32.778 31.823 0.161 0.000 0.934 60 V HN 0.924 nan 8.190 nan 0.000 0.487 61 T N 0.042 114.628 114.554 0.053 0.000 2.883 61 T HA 0.322 4.672 4.350 -0.000 0.000 0.284 61 T C 1.003 175.717 174.700 0.023 0.000 1.041 61 T CA 0.095 62.204 62.100 0.015 0.000 1.007 61 T CB 1.512 70.373 68.868 -0.012 0.000 1.220 61 T HN 0.743 nan 8.240 nan 0.000 0.552 62 T N -1.505 113.048 114.554 -0.002 0.000 3.163 62 T HA 0.059 4.409 4.350 -0.000 0.000 0.260 62 T C 1.395 176.097 174.700 0.003 0.000 1.156 62 T CA 0.544 62.640 62.100 -0.006 0.000 1.072 62 T CB -0.689 68.163 68.868 -0.027 0.000 0.937 62 T HN 0.452 nan 8.240 nan 0.000 0.528 63 S N 0.758 116.464 115.700 0.011 0.000 2.511 63 S HA 0.152 4.622 4.470 -0.000 0.000 0.214 63 S C 0.484 175.111 174.600 0.044 0.000 0.997 63 S CA -0.403 57.807 58.200 0.016 0.000 0.908 63 S CB 0.094 63.295 63.200 0.003 0.000 0.803 63 S HN 0.563 nan 8.310 nan 0.000 0.504 64 D N 1.824 122.270 120.400 0.077 0.000 2.398 64 D HA 0.376 5.016 4.640 -0.000 0.000 0.247 64 D C 0.173 176.527 176.300 0.090 0.000 1.227 64 D CA 0.000 54.088 54.000 0.146 0.000 0.980 64 D CB 1.223 42.192 40.800 0.281 0.000 1.106 64 D HN 0.163 nan 8.370 nan 0.000 0.493 65 V N -2.442 117.518 119.914 0.076 0.000 2.876 65 V HA 0.595 4.715 4.120 -0.000 0.000 0.312 65 V C -0.400 175.693 176.094 -0.003 0.000 1.085 65 V CA -0.923 61.395 62.300 0.029 0.000 0.945 65 V CB 1.774 33.609 31.823 0.021 0.000 1.017 65 V HN 0.192 nan 8.190 nan 0.000 0.428 66 V N 3.670 123.584 119.914 0.001 0.000 2.439 66 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 66 V C -0.030 176.063 176.094 -0.001 0.000 1.039 66 V CA -0.354 61.945 62.300 -0.003 0.000 0.913 66 V CB 1.562 33.402 31.823 0.028 0.000 0.983 66 V HN 0.777 nan 8.190 nan 0.000 0.460 67 V N 4.730 124.633 119.914 -0.019 0.000 2.357 67 V HA 0.742 4.862 4.120 -0.000 0.000 0.284 67 V C 0.368 176.481 176.094 0.031 0.000 1.018 67 V CA -0.443 61.847 62.300 -0.018 0.000 0.841 67 V CB 1.389 33.161 31.823 -0.086 0.000 0.991 67 V HN 0.973 nan 8.190 nan 0.000 0.437 68 A N 3.390 126.245 122.820 0.059 0.000 2.325 68 A HA 0.792 5.112 4.320 -0.000 0.000 0.333 68 A C 1.085 178.720 177.584 0.085 0.000 1.155 68 A CA 0.134 52.228 52.037 0.095 0.000 0.814 68 A CB 1.149 20.218 19.000 0.115 0.000 1.206 68 A HN 1.988 nan 8.150 nan 0.000 0.482 69 G N 0.427 109.285 108.800 0.096 0.000 2.159 69 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 69 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 69 G C 0.130 175.101 174.900 0.118 0.000 0.977 69 G CA 0.582 45.731 45.100 0.082 0.000 0.652 69 G HN 1.039 nan 8.290 nan 0.000 0.531 70 E N -1.070 119.230 120.200 0.167 0.000 2.319 70 E HA 0.682 5.032 4.350 -0.000 0.000 0.268 70 E C 0.695 177.548 176.600 0.422 0.000 1.050 70 E CA -0.805 55.715 56.400 0.200 0.000 0.878 70 E CB 0.471 30.194 29.700 0.039 0.000 1.066 70 E HN 0.255 nan 8.360 nan 0.000 0.406 71 F N 2.053 122.131 119.950 0.214 0.000 2.495 71 F HA 0.279 4.806 4.527 -0.000 0.000 0.272 71 F C -0.167 175.821 175.800 0.312 0.000 0.919 71 F CA -0.065 58.079 58.000 0.240 0.000 1.178 71 F CB 0.683 39.734 39.000 0.085 0.000 1.030 71 F HN 0.390 nan 8.300 nan 0.000 0.777 72 D N 1.228 121.554 120.400 -0.124 0.000 2.414 72 D HA 0.199 4.839 4.640 -0.000 0.000 0.232 72 D C 0.256 176.476 176.300 -0.134 0.000 1.070 72 D CA -0.033 53.816 54.000 -0.251 0.000 0.839 72 D CB 1.739 42.465 40.800 -0.122 0.000 1.079 72 D HN 0.418 nan 8.370 nan 0.000 0.521 73 Q N 1.791 121.465 119.800 -0.211 0.000 2.378 73 Q HA 0.051 4.391 4.340 -0.000 0.000 0.205 73 Q C 1.605 177.508 176.000 -0.161 0.000 0.954 73 Q CA 0.561 56.206 55.803 -0.265 0.000 0.901 73 Q CB 0.452 28.918 28.738 -0.453 0.000 0.981 73 Q HN 0.516 nan 8.270 nan 0.000 0.483 74 G N 0.480 109.208 108.800 -0.120 0.000 2.985 74 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.209 74 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.209 74 G C 0.292 175.165 174.900 -0.044 0.000 1.165 74 G CA -0.174 44.882 45.100 -0.073 0.000 0.776 74 G HN 0.129 nan 8.290 nan 0.000 0.541 75 S N 0.133 115.810 115.700 -0.038 0.000 2.537 75 S HA 0.354 4.824 4.470 -0.000 0.000 0.275 75 S C 1.885 176.480 174.600 -0.008 0.000 1.272 75 S CA 0.210 58.407 58.200 -0.005 0.000 1.050 75 S CB 1.165 64.382 63.200 0.029 0.000 0.961 75 S HN 0.309 nan 8.310 nan 0.000 0.496 76 S N 3.726 119.426 115.700 -0.000 0.000 2.345 76 S HA -0.028 4.442 4.470 -0.000 0.000 0.220 76 S C 0.806 175.409 174.600 0.004 0.000 1.031 76 S CA 0.719 58.919 58.200 -0.000 0.000 0.996 76 S CB -0.639 62.563 63.200 0.003 0.000 0.882 76 S HN 0.966 nan 8.310 nan 0.000 0.445 77 S N 0.861 116.568 115.700 0.012 0.000 2.498 77 S HA 0.741 5.211 4.470 -0.000 0.000 0.317 77 S C -0.956 173.661 174.600 0.029 0.000 1.090 77 S CA -0.741 57.469 58.200 0.017 0.000 1.089 77 S CB 1.730 64.940 63.200 0.017 0.000 0.997 77 S HN 0.425 nan 8.310 nan 0.000 0.470 78 E N 0.910 121.127 120.200 0.029 0.000 2.380 78 E HA 0.232 4.582 4.350 -0.000 0.000 0.281 78 E C -1.695 174.924 176.600 0.032 0.000 0.999 78 E CA -0.642 55.783 56.400 0.043 0.000 0.800 78 E CB 2.015 31.753 29.700 0.064 0.000 1.228 78 E HN 0.655 nan 8.360 nan 0.000 0.436 79 K N 3.186 123.606 120.400 0.033 0.000 2.231 79 K HA 0.275 4.595 4.320 -0.000 0.000 0.275 79 K C -0.645 175.976 176.600 0.035 0.000 1.105 79 K CA -0.288 56.016 56.287 0.028 0.000 0.931 79 K CB -0.161 32.353 32.500 0.024 0.000 1.296 79 K HN 0.330 nan 8.250 nan 0.000 0.446 80 I N -0.204 120.384 120.570 0.030 0.000 2.707 80 I HA 0.414 4.584 4.170 -0.000 0.000 0.309 80 I C -0.821 175.314 176.117 0.030 0.000 1.001 80 I CA -0.580 60.739 61.300 0.031 0.000 1.129 80 I CB 1.819 39.828 38.000 0.015 0.000 1.308 80 I HN 0.407 nan 8.210 nan 0.000 0.466 81 Q N 2.789 122.612 119.800 0.038 0.000 2.331 81 Q HA 0.517 4.857 4.340 -0.000 0.000 0.267 81 Q C -1.215 174.803 176.000 0.029 0.000 1.006 81 Q CA -0.783 55.044 55.803 0.039 0.000 0.818 81 Q CB 2.336 31.110 28.738 0.060 0.000 1.276 81 Q HN 0.495 nan 8.270 nan 0.000 0.450 82 K N 3.519 123.930 120.400 0.018 0.000 2.334 82 K HA 0.430 4.750 4.320 -0.000 0.000 0.265 82 K C -0.938 175.669 176.600 0.013 0.000 1.039 82 K CA -0.268 56.025 56.287 0.009 0.000 0.920 82 K CB 0.833 33.334 32.500 0.002 0.000 1.160 82 K HN 0.414 nan 8.250 nan 0.000 0.451 83 L N 2.541 123.773 121.223 0.016 0.000 2.334 83 L HA 0.459 4.799 4.340 -0.000 0.000 0.276 83 L C 0.148 177.021 176.870 0.005 0.000 1.014 83 L CA -0.957 53.891 54.840 0.013 0.000 0.815 83 L CB 1.439 43.513 42.059 0.025 0.000 1.268 83 L HN 0.315 nan 8.230 nan 0.000 0.428 84 K N 1.995 122.393 120.400 -0.004 0.000 2.118 84 K HA 0.552 4.871 4.320 -0.000 0.000 0.264 84 K C -0.785 175.803 176.600 -0.021 0.000 1.000 84 K CA -0.546 55.736 56.287 -0.008 0.000 0.929 84 K CB 1.442 33.935 32.500 -0.012 0.000 1.021 84 K HN 0.410 nan 8.250 nan 0.000 0.463 85 I N 2.094 122.654 120.570 -0.017 0.000 2.331 85 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 85 I C 0.861 176.949 176.117 -0.048 0.000 0.998 85 I CA 0.005 61.288 61.300 -0.030 0.000 1.267 85 I CB 1.703 39.700 38.000 -0.005 0.000 1.386 85 I HN 0.762 nan 8.210 nan 0.000 0.476 86 A N 5.898 128.671 122.820 -0.079 0.000 1.997 86 A HA 0.211 4.531 4.320 -0.000 0.000 0.212 86 A C 0.838 178.371 177.584 -0.085 0.000 1.178 86 A CA 0.835 52.825 52.037 -0.078 0.000 0.698 86 A CB 0.259 19.202 19.000 -0.095 0.000 0.842 86 A HN 0.692 nan 8.150 nan 0.000 0.458 87 K N -0.960 119.381 120.400 -0.098 0.000 2.557 87 K HA 0.541 4.861 4.320 -0.000 0.000 0.261 87 K C -2.041 174.477 176.600 -0.138 0.000 0.932 87 K CA -0.455 55.739 56.287 -0.156 0.000 0.829 87 K CB 2.550 34.969 32.500 -0.135 0.000 1.358 87 K HN -0.045 nan 8.250 nan 0.000 0.430 88 V N 3.902 123.672 119.914 -0.241 0.000 2.417 88 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 88 V C -1.124 174.832 176.094 -0.229 0.000 1.024 88 V CA -0.589 61.656 62.300 -0.093 0.000 0.861 88 V CB 1.076 32.877 31.823 -0.035 0.000 0.985 88 V HN 0.571 nan 8.190 nan 0.000 0.436 89 F N 3.785 123.856 119.950 0.203 0.000 2.434 89 F HA 0.479 5.006 4.527 -0.000 0.000 0.367 89 F C 0.255 176.264 175.800 0.347 0.000 1.093 89 F CA -0.578 57.587 58.000 0.275 0.000 1.085 89 F CB 1.387 40.572 39.000 0.309 0.000 1.322 89 F HN 0.331 nan 8.300 nan 0.000 0.452 90 K N 2.121 122.724 120.400 0.339 0.000 2.205 90 K HA 0.242 4.562 4.320 -0.000 0.000 0.279 90 K C 0.079 176.808 176.600 0.215 0.000 1.027 90 K CA -0.662 55.752 56.287 0.211 0.000 0.932 90 K CB 0.635 33.181 32.500 0.078 0.000 1.032 90 K HN 0.403 nan 8.250 nan 0.000 0.466 91 N N 1.408 120.057 118.700 -0.084 0.000 2.454 91 N HA -0.083 4.657 4.740 -0.000 0.000 0.260 91 N C 0.605 176.044 175.510 -0.117 0.000 1.218 91 N CA 0.319 53.094 53.050 -0.457 0.000 0.904 91 N CB 0.983 38.913 38.487 -0.929 0.000 1.065 91 N HN 0.650 nan 8.380 nan 0.000 0.462 92 S N 2.603 118.275 115.700 -0.046 0.000 2.555 92 S HA 0.007 4.477 4.470 -0.000 0.000 0.230 92 S C 0.887 175.485 174.600 -0.004 0.000 0.978 92 S CA 0.767 58.987 58.200 0.033 0.000 0.934 92 S CB -0.032 63.218 63.200 0.083 0.000 0.766 92 S HN 0.587 nan 8.310 nan 0.000 0.533 93 K N 0.161 120.522 120.400 -0.064 0.000 2.387 93 K HA 0.218 4.538 4.320 -0.000 0.000 0.198 93 K C -0.112 176.474 176.600 -0.023 0.000 1.022 93 K CA -0.439 55.816 56.287 -0.053 0.000 1.128 93 K CB 0.093 32.546 32.500 -0.078 0.000 0.853 93 K HN 0.509 nan 8.250 nan 0.000 0.523 94 Y N 2.121 122.349 120.300 -0.119 0.000 2.480 94 Y HA 0.059 4.609 4.550 -0.000 0.000 0.338 94 Y C -0.217 175.648 175.900 -0.059 0.000 1.220 94 Y CA -0.431 57.616 58.100 -0.087 0.000 1.430 94 Y CB 0.462 38.880 38.460 -0.070 0.000 1.311 94 Y HN -0.030 nan 8.280 nan 0.000 0.575 95 N N 2.648 120.822 118.700 -0.877 0.000 2.430 95 N HA 0.087 4.827 4.740 -0.000 0.000 0.290 95 N C -0.311 174.604 175.510 -0.991 0.000 1.063 95 N CA 0.190 52.807 53.050 -0.721 0.000 0.883 95 N CB 1.818 40.094 38.487 -0.351 0.000 1.465 95 N HN 0.766 nan 8.380 nan 0.000 0.493 96 S N 3.064 118.287 115.700 -0.794 0.000 2.522 96 S HA -0.001 4.469 4.470 -0.000 0.000 0.227 96 S C 1.691 176.105 174.600 -0.311 0.000 0.986 96 S CA 0.020 57.924 58.200 -0.493 0.000 0.929 96 S CB 0.072 63.167 63.200 -0.175 0.000 0.769 96 S HN 0.621 nan 8.310 nan 0.000 0.529 97 L N 1.985 123.031 121.223 -0.296 0.000 2.130 97 L HA -0.011 4.329 4.340 -0.000 0.000 0.200 97 L C 2.772 179.459 176.870 -0.304 0.000 1.075 97 L CA 1.829 56.521 54.840 -0.246 0.000 0.768 97 L CB -0.809 41.138 42.059 -0.188 0.000 0.933 97 L HN 0.579 nan 8.230 nan 0.000 0.451 98 T N -2.673 111.707 114.554 -0.290 0.000 3.023 98 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 98 T C 1.235 175.719 174.700 -0.360 0.000 1.093 98 T CA 0.515 62.440 62.100 -0.292 0.000 1.129 98 T CB -0.266 68.488 68.868 -0.189 0.000 0.899 98 T HN 0.414 nan 8.240 nan 0.000 0.491 99 I N 0.943 121.312 120.570 -0.335 0.000 6.100 99 I HA -0.223 3.946 4.170 -0.000 0.000 0.126 99 I C 0.121 176.237 176.117 -0.001 0.000 1.820 99 I CA 0.060 61.240 61.300 -0.200 0.000 2.045 99 I CB -2.541 35.216 38.000 -0.405 0.000 3.435 99 I HN 0.529 nan 8.210 nan 0.000 0.171 100 N N 2.202 120.880 118.700 -0.038 0.000 2.492 100 N HA 0.277 5.017 4.740 -0.000 0.000 0.289 100 N C 0.492 176.065 175.510 0.105 0.000 1.133 100 N CA -0.377 52.702 53.050 0.049 0.000 0.961 100 N CB 0.663 39.143 38.487 -0.011 0.000 1.186 100 N HN 0.300 nan 8.380 nan 0.000 0.493 101 N N 1.549 120.304 118.700 0.093 0.000 2.758 101 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 101 N C -1.312 174.272 175.510 0.123 0.000 1.076 101 N CA 0.627 53.706 53.050 0.047 0.000 0.696 101 N CB -1.171 37.297 38.487 -0.030 0.000 0.979 101 N HN 0.653 nan 8.380 nan 0.000 0.550 102 D N 1.272 121.772 120.400 0.166 0.000 2.551 102 D HA 0.396 5.036 4.640 -0.000 0.000 0.223 102 D C 0.011 176.309 176.300 -0.003 0.000 1.144 102 D CA 0.072 54.149 54.000 0.129 0.000 1.025 102 D CB -0.225 40.728 40.800 0.255 0.000 1.085 102 D HN 0.501 nan 8.370 nan 0.000 0.506 103 I N 0.975 121.489 120.570 -0.094 0.000 2.644 103 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 103 I C -1.312 174.794 176.117 -0.018 0.000 1.180 103 I CA -0.300 60.982 61.300 -0.031 0.000 1.040 103 I CB 2.110 40.121 38.000 0.018 0.000 1.255 103 I HN -0.073 nan 8.210 nan 0.000 0.422 104 T N 7.367 121.986 114.554 0.107 0.000 2.876 104 T HA 0.572 4.921 4.350 -0.000 0.000 0.289 104 T C -0.831 174.078 174.700 0.349 0.000 1.014 104 T CA -0.451 61.788 62.100 0.231 0.000 0.986 104 T CB 1.732 70.656 68.868 0.094 0.000 1.021 104 T HN 0.361 nan 8.240 nan 0.000 0.458 105 L N 3.399 124.915 121.223 0.489 0.000 2.317 105 L HA 0.627 4.966 4.340 -0.000 0.000 0.281 105 L C -0.856 176.313 176.870 0.499 0.000 1.024 105 L CA -0.902 54.216 54.840 0.463 0.000 0.810 105 L CB 1.267 43.570 42.059 0.407 0.000 1.240 105 L HN 0.382 nan 8.230 nan 0.000 0.427 106 L N 3.626 125.089 121.223 0.400 0.000 2.313 106 L HA 0.485 4.825 4.340 -0.000 0.000 0.283 106 L C -0.302 176.597 176.870 0.048 0.000 1.013 106 L CA -0.602 54.376 54.840 0.231 0.000 0.816 106 L CB 1.723 43.864 42.059 0.136 0.000 1.236 106 L HN 0.480 nan 8.230 nan 0.000 0.419 107 K N 4.095 124.350 120.400 -0.242 0.000 2.248 107 K HA 0.535 4.855 4.320 -0.000 0.000 0.281 107 K C -0.798 175.569 176.600 -0.388 0.000 1.054 107 K CA -0.497 55.301 56.287 -0.815 0.000 0.903 107 K CB 0.839 32.738 32.500 -1.002 0.000 1.077 107 K HN 0.526 nan 8.250 nan 0.000 0.474 108 L N 3.476 124.498 121.223 -0.336 0.000 2.395 108 L HA 0.119 4.458 4.340 -0.000 0.000 0.269 108 L C 1.524 178.300 176.870 -0.157 0.000 1.133 108 L CA -0.349 54.390 54.840 -0.168 0.000 0.812 108 L CB 1.544 43.544 42.059 -0.098 0.000 1.125 108 L HN 0.880 nan 8.230 nan 0.000 0.452 109 S N -0.705 114.938 115.700 -0.095 0.000 2.425 109 S HA -0.016 4.454 4.470 -0.000 0.000 0.225 109 S C 0.748 175.310 174.600 -0.064 0.000 1.024 109 S CA 0.295 58.448 58.200 -0.078 0.000 0.951 109 S CB -0.269 62.899 63.200 -0.054 0.000 0.796 109 S HN 0.762 nan 8.310 nan 0.000 0.498 110 T N 0.834 115.358 114.554 -0.050 0.000 2.807 110 T HA 0.804 5.154 4.350 -0.000 0.000 0.279 110 T C -0.202 174.476 174.700 -0.037 0.000 0.993 110 T CA -0.563 61.515 62.100 -0.037 0.000 0.970 110 T CB 1.582 70.438 68.868 -0.019 0.000 0.950 110 T HN 0.420 nan 8.240 nan 0.000 0.441 111 A N 2.574 125.368 122.820 -0.044 0.000 2.531 111 A HA 0.597 4.917 4.320 -0.000 0.000 0.236 111 A C 0.949 178.523 177.584 -0.017 0.000 1.062 111 A CA -0.257 51.750 52.037 -0.050 0.000 0.760 111 A CB -0.573 18.382 19.000 -0.074 0.000 0.995 111 A HN 1.412 nan 8.150 nan 0.000 0.501 112 A N 2.230 125.059 122.820 0.014 0.000 2.366 112 A HA 0.541 4.861 4.320 -0.000 0.000 0.249 112 A C 0.604 178.225 177.584 0.062 0.000 1.084 112 A CA -0.049 52.049 52.037 0.101 0.000 0.794 112 A CB 0.121 19.283 19.000 0.271 0.000 1.034 112 A HN 0.948 nan 8.150 nan 0.000 0.491 113 S N 0.975 116.763 115.700 0.146 0.000 2.438 113 S HA 0.533 5.003 4.470 -0.000 0.000 0.316 113 S C -0.630 174.174 174.600 0.340 0.000 1.084 113 S CA -0.319 57.965 58.200 0.140 0.000 1.107 113 S CB -0.012 63.246 63.200 0.095 0.000 0.981 113 S HN 0.405 nan 8.310 nan 0.000 0.466 114 F N 2.885 122.864 119.950 0.049 0.000 2.450 114 F HA 0.539 5.066 4.527 -0.000 0.000 0.339 114 F C 1.363 177.189 175.800 0.042 0.000 1.146 114 F CA -0.713 57.321 58.000 0.056 0.000 1.267 114 F CB 0.838 39.878 39.000 0.067 0.000 1.178 114 F HN 0.669 nan 8.300 nan 0.000 0.585 115 S N 1.099 116.896 115.700 0.161 0.000 2.815 115 S HA 0.238 4.708 4.470 -0.000 0.000 0.296 115 S C 0.025 174.640 174.600 0.026 0.000 1.224 115 S CA -0.725 57.526 58.200 0.085 0.000 0.938 115 S CB 1.199 64.441 63.200 0.070 0.000 1.285 115 S HN 0.349 nan 8.310 nan 0.000 0.549 116 Q N 0.987 120.789 119.800 0.003 0.000 2.369 116 Q HA 0.078 4.418 4.340 -0.000 0.000 0.206 116 Q C 1.580 177.539 176.000 -0.069 0.000 0.963 116 Q CA 1.760 57.545 55.803 -0.031 0.000 0.894 116 Q CB -0.629 28.090 28.738 -0.031 0.000 0.965 116 Q HN 0.945 nan 8.270 nan 0.000 0.475 117 T N -3.749 110.769 114.554 -0.060 0.000 3.044 117 T HA 0.353 4.703 4.350 -0.000 0.000 0.260 117 T C 0.353 174.997 174.700 -0.093 0.000 1.019 117 T CA -0.264 61.783 62.100 -0.088 0.000 0.921 117 T CB 0.426 69.262 68.868 -0.053 0.000 1.053 117 T HN -0.104 nan 8.240 nan 0.000 0.533 118 V N 2.547 122.403 119.914 -0.096 0.000 2.488 118 V HA 0.749 4.869 4.120 -0.000 0.000 0.293 118 V C -0.555 175.273 176.094 -0.445 0.000 1.027 118 V CA -0.491 61.725 62.300 -0.140 0.000 0.862 118 V CB 1.235 33.067 31.823 0.014 0.000 1.008 118 V HN 0.690 nan 8.190 nan 0.000 0.428 119 S N 3.208 118.547 115.700 -0.602 0.000 2.661 119 S HA 0.929 5.399 4.470 -0.000 0.000 0.268 119 S C -0.477 173.833 174.600 -0.483 0.000 1.162 119 S CA -0.324 57.211 58.200 -1.110 0.000 0.817 119 S CB 1.764 64.707 63.200 -0.428 0.000 1.141 119 S HN 1.359 nan 8.310 nan 0.000 0.477 120 A N 0.232 122.911 122.820 -0.235 0.000 2.286 120 A HA 0.807 5.127 4.320 -0.000 0.000 0.286 120 A C 0.097 177.737 177.584 0.094 0.000 1.097 120 A CA -0.629 51.481 52.037 0.121 0.000 0.821 120 A CB 0.823 19.968 19.000 0.241 0.000 1.076 120 A HN 1.474 nan 8.150 nan 0.000 0.490 121 V N 0.568 120.389 119.914 -0.154 0.000 2.863 121 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 121 V C 0.191 176.104 176.094 -0.302 0.000 1.061 121 V CA -0.674 61.221 62.300 -0.675 0.000 1.024 121 V CB 1.137 32.284 31.823 -1.128 0.000 1.049 121 V HN 1.034 nan 8.190 nan 0.000 0.471 122 C N 5.083 124.232 119.300 -0.250 0.000 2.459 122 C HA 0.508 4.968 4.460 -0.000 0.000 0.374 122 C C 0.249 175.178 174.990 -0.102 0.000 1.241 122 C CA -0.831 58.124 59.018 -0.105 0.000 2.352 122 C CB 0.034 27.745 27.740 -0.047 0.000 2.490 122 C HN 0.751 nan 8.230 nan 0.000 0.583 123 L N 3.713 124.903 121.223 -0.054 0.000 2.360 123 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 123 L C -1.707 175.168 176.870 0.007 0.000 1.057 123 L CA -1.209 53.610 54.840 -0.035 0.000 0.803 123 L CB 0.921 42.961 42.059 -0.032 0.000 1.207 123 L HN 0.502 nan 8.230 nan 0.000 0.445 124 P HA 0.161 nan 4.420 nan 0.000 0.282 124 P C -0.826 176.517 177.300 0.072 0.000 1.287 124 P CA -0.510 62.658 63.100 0.114 0.000 0.792 124 P CB 1.238 33.069 31.700 0.217 0.000 1.163 125 S N -1.249 114.497 115.700 0.076 0.000 2.672 125 S HA 0.467 4.937 4.470 -0.000 0.000 0.276 125 S C 1.411 176.045 174.600 0.057 0.000 1.207 125 S CA -0.042 58.183 58.200 0.042 0.000 1.002 125 S CB 0.458 63.670 63.200 0.020 0.000 0.998 125 S HN 0.477 nan 8.310 nan 0.000 0.542 126 A N 2.091 124.936 122.820 0.041 0.000 2.019 126 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 126 A C 2.078 179.690 177.584 0.047 0.000 1.164 126 A CA 1.906 53.972 52.037 0.050 0.000 0.644 126 A CB -1.052 17.973 19.000 0.040 0.000 0.805 126 A HN 1.173 nan 8.150 nan 0.000 0.449 127 S N -0.318 115.400 115.700 0.029 0.000 2.575 127 S HA 0.081 4.551 4.470 -0.000 0.000 0.215 127 S C 0.050 174.649 174.600 -0.003 0.000 0.966 127 S CA -0.300 57.908 58.200 0.013 0.000 0.911 127 S CB -0.239 62.959 63.200 -0.002 0.000 0.780 127 S HN 0.426 nan 8.310 nan 0.000 0.514 128 D N 2.910 123.317 120.400 0.012 0.000 2.390 128 D HA 0.353 4.993 4.640 -0.000 0.000 0.236 128 D C -0.315 175.933 176.300 -0.087 0.000 1.189 128 D CA 0.695 54.654 54.000 -0.068 0.000 0.887 128 D CB 0.429 41.233 40.800 0.006 0.000 1.198 128 D HN 0.441 nan 8.370 nan 0.000 0.444 129 D N -0.418 119.791 120.400 -0.318 0.000 2.936 129 D HA 0.323 4.963 4.640 -0.000 0.000 0.238 129 D C -1.757 174.286 176.300 -0.429 0.000 1.248 129 D CA -0.579 53.307 54.000 -0.189 0.000 0.903 129 D CB 0.436 41.173 40.800 -0.104 0.000 1.544 129 D HN 0.049 nan 8.370 nan 0.000 0.543 130 F N 2.165 122.109 119.950 -0.010 0.000 2.427 130 F HA 0.649 5.176 4.527 -0.000 0.000 0.348 130 F C 0.745 176.539 175.800 -0.010 0.000 1.125 130 F CA -0.939 57.053 58.000 -0.014 0.000 0.989 130 F CB 1.907 40.896 39.000 -0.019 0.000 1.165 130 F HN 0.457 nan 8.300 nan 0.000 0.442 131 A N 2.405 125.276 122.820 0.086 0.000 2.425 131 A HA 0.647 4.967 4.320 -0.000 0.000 0.249 131 A C 0.365 177.990 177.584 0.069 0.000 1.084 131 A CA -0.263 51.807 52.037 0.056 0.000 0.781 131 A CB 0.024 19.036 19.000 0.020 0.000 1.019 131 A HN 0.964 nan 8.150 nan 0.000 0.490 132 A N 1.125 123.977 122.820 0.055 0.000 2.565 132 A HA 0.468 4.788 4.320 -0.000 0.000 0.237 132 A C 1.649 179.258 177.584 0.041 0.000 1.053 132 A CA 0.954 53.020 52.037 0.048 0.000 0.755 132 A CB -0.611 18.417 19.000 0.047 0.000 0.980 132 A HN 2.752 nan 8.150 nan 0.000 0.506 133 G N 1.464 110.287 108.800 0.037 0.000 2.284 133 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.230 133 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.230 133 G C 0.563 175.484 174.900 0.035 0.000 1.021 133 G CA 0.369 45.489 45.100 0.033 0.000 0.619 133 G HN 1.312 nan 8.290 nan 0.000 0.510 134 T N 2.652 117.233 114.554 0.045 0.000 2.934 134 T HA 0.422 4.772 4.350 -0.000 0.000 0.306 134 T C 0.564 175.292 174.700 0.047 0.000 1.042 134 T CA 1.086 63.218 62.100 0.054 0.000 1.145 134 T CB 1.037 69.959 68.868 0.091 0.000 0.982 134 T HN 0.282 nan 8.240 nan 0.000 0.544 135 T N 3.954 118.541 114.554 0.054 0.000 2.729 135 T HA 0.366 4.716 4.350 -0.000 0.000 0.296 135 T C 0.264 175.022 174.700 0.097 0.000 0.928 135 T CA -0.494 61.643 62.100 0.062 0.000 1.045 135 T CB -0.197 68.713 68.868 0.070 0.000 0.902 135 T HN 0.683 nan 8.240 nan 0.000 0.500 136 c N 2.945 121.585 118.600 0.066 0.000 2.871 136 c HA 0.862 5.432 4.570 -0.000 0.000 0.351 136 c C 0.055 174.170 174.090 0.042 0.000 1.338 136 c CA -0.662 55.719 56.329 0.087 0.000 1.686 136 c CB 1.746 44.241 42.510 -0.024 0.000 2.135 136 c HN 0.591 nan 8.230 nan 0.000 0.476 137 V N 0.418 120.322 119.914 -0.017 0.000 2.823 137 V HA 0.761 4.881 4.120 -0.000 0.000 0.312 137 V C -0.238 175.668 176.094 -0.313 0.000 1.072 137 V CA -0.139 62.044 62.300 -0.195 0.000 0.937 137 V CB 2.114 33.716 31.823 -0.368 0.000 1.013 137 V HN 0.969 nan 8.190 nan 0.000 0.430 138 T N 2.275 116.638 114.554 -0.319 0.000 2.893 138 T HA 0.776 5.126 4.350 -0.000 0.000 0.293 138 T C -0.539 173.935 174.700 -0.376 0.000 1.027 138 T CA -0.026 61.901 62.100 -0.288 0.000 0.988 138 T CB 1.621 70.423 68.868 -0.110 0.000 1.043 138 T HN 1.041 nan 8.240 nan 0.000 0.461 139 T N 0.484 114.795 114.554 -0.404 0.000 2.901 139 T HA 0.962 5.312 4.350 -0.000 0.000 0.293 139 T C 0.120 174.628 174.700 -0.319 0.000 1.084 139 T CA -0.319 61.502 62.100 -0.466 0.000 1.008 139 T CB 1.640 70.059 68.868 -0.749 0.000 1.170 139 T HN 1.305 nan 8.240 nan 0.000 0.509 140 G N -0.773 107.787 108.800 -0.400 0.000 2.336 140 G HA2 0.320 4.280 3.960 -0.000 0.000 0.300 140 G HA3 0.320 4.280 3.960 -0.000 0.000 0.300 140 G C -1.440 173.223 174.900 -0.394 0.000 1.375 140 G CA -0.901 44.005 45.100 -0.322 0.000 0.885 140 G HN 0.710 nan 8.290 nan 0.000 0.599 141 W N 1.522 122.713 121.300 -0.182 0.000 2.987 141 W HA 0.437 5.097 4.660 -0.000 0.000 0.441 141 W C 1.004 177.425 176.519 -0.164 0.000 0.853 141 W CA -0.180 56.980 57.345 -0.309 0.000 2.222 141 W CB 0.779 29.810 29.460 -0.714 0.000 1.139 141 W HN 0.812 nan 8.180 nan 0.000 0.819 142 G N 0.637 109.515 108.800 0.129 0.000 2.616 142 G HA2 0.385 4.345 3.960 -0.000 0.000 0.268 142 G HA3 0.385 4.345 3.960 -0.000 0.000 0.268 142 G C -0.052 174.903 174.900 0.093 0.000 1.213 142 G CA -0.746 44.443 45.100 0.147 0.000 0.926 142 G HN 0.020 nan 8.290 nan 0.000 0.523 143 L N -0.180 121.104 121.223 0.103 0.000 2.514 143 L HA 0.070 4.410 4.340 -0.000 0.000 0.280 143 L C 2.078 178.986 176.870 0.062 0.000 1.223 143 L CA 0.346 55.235 54.840 0.082 0.000 0.864 143 L CB 0.658 42.778 42.059 0.101 0.000 1.118 143 L HN 0.788 nan 8.230 nan 0.000 0.494 144 T N -0.767 113.812 114.554 0.043 0.000 3.081 144 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 144 T C 0.703 175.431 174.700 0.046 0.000 1.100 144 T CA 0.033 62.153 62.100 0.033 0.000 1.038 144 T CB 0.134 69.011 68.868 0.014 0.000 0.962 144 T HN 0.563 nan 8.240 nan 0.000 0.516 145 R N -0.090 120.444 120.500 0.055 0.000 2.536 145 R HA 0.307 4.647 4.340 -0.000 0.000 0.269 145 R C 0.026 176.367 176.300 0.069 0.000 1.113 145 R CA -0.784 55.354 56.100 0.063 0.000 0.948 145 R CB 1.113 31.415 30.300 0.003 0.000 1.237 145 R HN 0.322 nan 8.270 nan 0.000 0.441 146 Y N 0.453 120.778 120.300 0.041 0.000 2.403 146 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 146 Y C 1.582 177.510 175.900 0.047 0.000 1.143 146 Y CA 1.590 59.719 58.100 0.049 0.000 1.257 146 Y CB -0.118 38.373 38.460 0.052 0.000 0.984 146 Y HN 0.514 nan 8.280 nan 0.000 0.550 147 T N -2.059 112.053 114.554 -0.737 0.000 3.113 147 T HA 0.056 4.406 4.350 -0.000 0.000 0.256 147 T C 0.386 174.966 174.700 -0.200 0.000 1.131 147 T CA -0.146 61.642 62.100 -0.520 0.000 1.074 147 T CB -0.738 67.793 68.868 -0.561 0.000 0.944 147 T HN 0.405 nan 8.240 nan 0.000 0.516 148 N N 0.653 119.284 118.700 -0.115 0.000 2.479 148 N HA 0.362 5.102 4.740 -0.000 0.000 0.257 148 N C 1.253 176.760 175.510 -0.004 0.000 1.232 148 N CA 0.038 53.063 53.050 -0.041 0.000 0.920 148 N CB 0.801 39.282 38.487 -0.009 0.000 1.105 148 N HN 0.290 nan 8.380 nan 0.000 0.444 149 A N 2.641 125.467 122.820 0.009 0.000 1.935 149 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 149 A C 0.608 178.233 177.584 0.069 0.000 1.178 149 A CA 1.003 53.062 52.037 0.036 0.000 0.640 149 A CB 0.107 19.124 19.000 0.029 0.000 0.825 149 A HN 0.659 nan 8.150 nan 0.000 0.447 150 N N -0.430 118.302 118.700 0.053 0.000 2.381 150 N HA 0.369 5.109 4.740 -0.000 0.000 0.294 150 N C -0.775 174.755 175.510 0.035 0.000 1.216 150 N CA 0.080 53.165 53.050 0.058 0.000 0.803 150 N CB 1.504 40.016 38.487 0.041 0.000 1.372 150 N HN 0.294 nan 8.380 nan 0.000 0.500 151 T N -1.029 113.533 114.554 0.012 0.000 2.913 151 T HA 0.327 4.677 4.350 -0.000 0.000 0.297 151 T C -2.297 172.392 174.700 -0.019 0.000 1.029 151 T CA -1.184 60.919 62.100 0.004 0.000 1.104 151 T CB 0.560 69.417 68.868 -0.018 0.000 0.964 151 T HN 0.293 nan 8.240 nan 0.000 0.532 152 P HA 0.156 nan 4.420 nan 0.000 0.267 152 P C 0.077 177.383 177.300 0.009 0.000 1.200 152 P CA -0.196 62.905 63.100 0.001 0.000 0.772 152 P CB 0.667 32.367 31.700 -0.000 0.000 0.855 153 D N 1.286 121.665 120.400 -0.034 0.000 2.224 153 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 153 D C 0.675 176.952 176.300 -0.039 0.000 0.965 153 D CA 1.175 55.129 54.000 -0.077 0.000 0.852 153 D CB 0.298 41.039 40.800 -0.098 0.000 0.947 153 D HN 0.383 nan 8.370 nan 0.000 0.494 154 R N 0.674 121.115 120.500 -0.099 0.000 2.460 154 R HA 0.311 4.651 4.340 -0.000 0.000 0.303 154 R C -0.381 175.709 176.300 -0.350 0.000 0.968 154 R CA -1.102 54.779 56.100 -0.366 0.000 0.889 154 R CB 1.955 31.967 30.300 -0.481 0.000 1.123 154 R HN -0.046 nan 8.270 nan 0.000 0.455 155 L N 2.867 123.734 121.223 -0.593 0.000 2.593 155 L HA -0.105 4.235 4.340 -0.000 0.000 0.287 155 L C -0.253 176.383 176.870 -0.391 0.000 1.243 155 L CA 1.235 55.549 54.840 -0.878 0.000 0.890 155 L CB 0.297 41.941 42.059 -0.692 0.000 1.134 155 L HN 0.473 nan 8.230 nan 0.000 0.502 156 Q N 4.449 124.001 119.800 -0.412 0.000 2.306 156 Q HA 0.524 4.864 4.340 -0.000 0.000 0.269 156 Q C -1.134 174.726 176.000 -0.233 0.000 1.053 156 Q CA -0.649 55.025 55.803 -0.215 0.000 0.879 156 Q CB 2.104 30.742 28.738 -0.167 0.000 1.344 156 Q HN 0.768 nan 8.270 nan 0.000 0.464 157 Q N -1.097 118.615 119.800 -0.147 0.000 2.462 157 Q HA 0.872 5.212 4.340 -0.000 0.000 0.285 157 Q C -1.901 174.031 176.000 -0.112 0.000 1.035 157 Q CA -1.078 54.611 55.803 -0.190 0.000 0.799 157 Q CB 2.200 30.869 28.738 -0.116 0.000 1.452 157 Q HN 0.575 nan 8.270 nan 0.000 0.404 158 A N 0.985 123.727 122.820 -0.130 0.000 2.574 158 A HA 0.735 5.055 4.320 -0.000 0.000 0.297 158 A C -1.089 176.455 177.584 -0.067 0.000 1.062 158 A CA -0.549 51.449 52.037 -0.066 0.000 0.686 158 A CB 2.041 21.010 19.000 -0.050 0.000 1.285 158 A HN 0.802 nan 8.150 nan 0.000 0.403 159 S N 0.805 116.495 115.700 -0.017 0.000 2.565 159 S HA 0.862 5.332 4.470 -0.000 0.000 0.290 159 S C -0.568 174.028 174.600 -0.006 0.000 1.150 159 S CA -0.658 57.543 58.200 0.002 0.000 1.058 159 S CB 1.290 64.524 63.200 0.057 0.000 1.032 159 S HN 1.743 nan 8.310 nan 0.000 0.510 160 L N -2.584 118.630 121.223 -0.014 0.000 2.710 160 L HA 0.770 5.110 4.340 -0.000 0.000 0.260 160 L C -3.382 173.474 176.870 -0.023 0.000 0.993 160 L CA -2.451 52.377 54.840 -0.019 0.000 0.877 160 L CB -0.299 41.741 42.059 -0.031 0.000 1.461 160 L HN 0.346 nan 8.230 nan 0.000 0.413 161 P HA 0.464 nan 4.420 nan 0.000 0.282 161 P C -0.584 176.699 177.300 -0.029 0.000 1.249 161 P CA -0.331 62.764 63.100 -0.008 0.000 0.806 161 P CB 1.012 32.717 31.700 0.008 0.000 0.984 162 L N 1.926 123.137 121.223 -0.021 0.000 2.456 162 L HA 0.424 4.764 4.340 -0.000 0.000 0.257 162 L C 0.573 177.448 176.870 0.008 0.000 1.162 162 L CA -0.620 54.203 54.840 -0.028 0.000 0.808 162 L CB 0.054 42.109 42.059 -0.007 0.000 1.136 162 L HN 0.193 nan 8.230 nan 0.000 0.466 163 L N -0.183 121.052 121.223 0.021 0.000 2.309 163 L HA 0.483 4.823 4.340 -0.000 0.000 0.261 163 L C -0.037 176.869 176.870 0.059 0.000 1.021 163 L CA -0.772 54.097 54.840 0.049 0.000 0.823 163 L CB 2.116 44.215 42.059 0.066 0.000 1.366 163 L HN 0.633 nan 8.230 nan 0.000 0.423 164 S N -1.104 114.638 115.700 0.069 0.000 2.603 164 S HA 0.200 4.670 4.470 -0.000 0.000 0.268 164 S C 0.560 175.210 174.600 0.083 0.000 1.317 164 S CA -0.661 57.580 58.200 0.068 0.000 1.012 164 S CB 1.139 64.376 63.200 0.062 0.000 0.926 164 S HN 0.678 nan 8.310 nan 0.000 0.539 165 N N 0.696 119.443 118.700 0.079 0.000 2.120 165 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 165 N C 1.443 177.015 175.510 0.102 0.000 1.024 165 N CA 1.528 54.634 53.050 0.092 0.000 0.852 165 N CB -0.330 38.206 38.487 0.081 0.000 1.003 165 N HN 0.656 nan 8.380 nan 0.000 0.424 166 T N 0.970 115.574 114.554 0.082 0.000 2.665 166 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 166 T C 1.667 176.418 174.700 0.086 0.000 1.035 166 T CA 1.191 63.336 62.100 0.075 0.000 1.151 166 T CB -0.409 68.491 68.868 0.054 0.000 0.862 166 T HN 0.286 nan 8.240 nan 0.000 0.438 167 N N 0.495 119.254 118.700 0.097 0.000 2.244 167 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 167 N C 2.094 177.734 175.510 0.216 0.000 1.016 167 N CA 0.851 53.975 53.050 0.123 0.000 0.866 167 N CB -0.932 37.630 38.487 0.125 0.000 0.980 167 N HN 0.400 nan 8.380 nan 0.000 0.430 168 c N 1.030 119.760 118.600 0.218 0.000 2.429 168 c HA 0.034 4.604 4.570 -0.000 0.000 0.277 168 c C 2.379 176.673 174.090 0.340 0.000 1.262 168 c CA 0.829 57.337 56.329 0.297 0.000 1.733 168 c CB -0.906 41.734 42.510 0.218 0.000 2.010 168 c HN 0.455 nan 8.230 nan 0.000 0.483 169 K N 0.344 120.884 120.400 0.233 0.000 2.281 169 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 169 K C 2.027 178.704 176.600 0.127 0.000 1.046 169 K CA 1.220 57.626 56.287 0.199 0.000 0.938 169 K CB -0.083 32.499 32.500 0.137 0.000 0.737 169 K HN 0.567 nan 8.250 nan 0.000 0.458 170 K N -0.361 120.078 120.400 0.065 0.000 2.097 170 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 170 K C 1.592 178.077 176.600 -0.192 0.000 1.049 170 K CA 1.507 57.731 56.287 -0.105 0.000 0.933 170 K CB -0.056 32.300 32.500 -0.240 0.000 0.717 170 K HN 0.231 nan 8.250 nan 0.000 0.442 171 Y N -2.252 117.994 120.300 -0.090 0.000 2.436 171 Y HA -0.041 4.509 4.550 -0.000 0.000 0.288 171 Y C 1.327 176.982 175.900 -0.409 0.000 1.112 171 Y CA 0.462 58.379 58.100 -0.305 0.000 1.220 171 Y CB 0.164 38.357 38.460 -0.446 0.000 1.073 171 Y HN 0.093 nan 8.280 nan 0.000 0.552 172 W N -0.545 120.889 121.300 0.222 0.000 2.870 172 W HA 0.450 5.110 4.660 -0.000 0.000 0.358 172 W C 1.311 177.925 176.519 0.159 0.000 1.043 172 W CA 0.460 57.927 57.345 0.203 0.000 1.692 172 W CB 0.411 30.016 29.460 0.241 0.000 1.100 172 W HN 0.152 nan 8.180 nan 0.000 0.557 173 G N 1.292 110.265 108.800 0.288 0.000 2.552 173 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.265 173 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.265 173 G C 0.888 175.909 174.900 0.202 0.000 1.234 173 G CA 1.024 46.240 45.100 0.194 0.000 0.944 173 G HN 0.307 nan 8.290 nan 0.000 0.568 174 T N -1.253 113.389 114.554 0.146 0.000 3.163 174 T HA 0.186 4.536 4.350 -0.000 0.000 0.260 174 T C 1.792 176.568 174.700 0.126 0.000 1.156 174 T CA 1.636 63.806 62.100 0.117 0.000 1.072 174 T CB -0.013 68.899 68.868 0.073 0.000 0.937 174 T HN 0.664 nan 8.240 nan 0.000 0.528 175 K N 0.415 120.925 120.400 0.183 0.000 2.211 175 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 175 K C 0.369 177.111 176.600 0.237 0.000 1.050 175 K CA 0.433 56.823 56.287 0.172 0.000 0.945 175 K CB -0.064 32.596 32.500 0.268 0.000 0.732 175 K HN 0.370 nan 8.250 nan 0.000 0.451 176 I N 3.110 123.836 120.570 0.259 0.000 2.494 176 I HA -0.008 4.162 4.170 -0.000 0.000 0.289 176 I C 0.338 176.542 176.117 0.145 0.000 1.106 176 I CA 0.258 61.685 61.300 0.212 0.000 1.369 176 I CB -0.029 38.090 38.000 0.197 0.000 1.410 176 I HN -0.044 nan 8.210 nan 0.000 0.523 177 K N 4.874 125.352 120.400 0.130 0.000 2.210 177 K HA 0.296 4.616 4.320 -0.000 0.000 0.236 177 K C 0.739 177.386 176.600 0.079 0.000 1.016 177 K CA -0.748 55.592 56.287 0.088 0.000 0.913 177 K CB 0.865 33.407 32.500 0.069 0.000 1.141 177 K HN 0.280 nan 8.250 nan 0.000 0.462 178 D N 0.615 121.052 120.400 0.061 0.000 2.219 178 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 178 D C 0.868 177.203 176.300 0.059 0.000 0.970 178 D CA 0.970 55.004 54.000 0.057 0.000 0.851 178 D CB 0.098 40.926 40.800 0.047 0.000 0.943 178 D HN 0.543 nan 8.370 nan 0.000 0.488 179 A N 0.006 122.861 122.820 0.058 0.000 2.359 179 A HA 0.201 4.521 4.320 -0.000 0.000 0.240 179 A C 0.696 178.325 177.584 0.075 0.000 1.306 179 A CA 0.052 52.125 52.037 0.060 0.000 0.898 179 A CB -0.412 18.616 19.000 0.046 0.000 0.956 179 A HN 0.087 nan 8.150 nan 0.000 0.497 180 M N -0.778 118.869 119.600 0.080 0.000 2.662 180 M HA 0.656 5.136 4.480 -0.000 0.000 0.310 180 M C -0.809 175.527 176.300 0.061 0.000 1.204 180 M CA -0.519 54.827 55.300 0.076 0.000 0.891 180 M CB 2.385 35.037 32.600 0.086 0.000 1.732 180 M HN 0.208 nan 8.290 nan 0.000 0.467 181 I N 0.297 120.902 120.570 0.058 0.000 2.752 181 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 181 I C -1.579 174.587 176.117 0.082 0.000 1.219 181 I CA -0.445 60.888 61.300 0.055 0.000 1.030 181 I CB 1.652 39.669 38.000 0.028 0.000 1.259 181 I HN 0.799 nan 8.210 nan 0.000 0.423 182 c N 5.519 124.156 118.600 0.063 0.000 2.470 182 c HA 1.037 5.607 4.570 -0.000 0.000 0.341 182 c C 0.221 174.344 174.090 0.056 0.000 1.190 182 c CA -0.262 56.120 56.329 0.087 0.000 1.904 182 c CB 0.850 43.387 42.510 0.045 0.000 2.354 182 c HN 0.888 nan 8.230 nan 0.000 0.509 183 A N 0.665 123.547 122.820 0.104 0.000 2.612 183 A HA 0.942 5.262 4.320 -0.000 0.000 0.293 183 A C -0.157 177.452 177.584 0.042 0.000 1.075 183 A CA 0.424 52.456 52.037 -0.010 0.000 0.680 183 A CB 0.787 19.646 19.000 -0.234 0.000 1.279 183 A HN 2.660 nan 8.150 nan 0.000 0.411 184 G N -0.290 108.505 108.800 -0.008 0.000 2.445 184 G HA2 0.515 4.475 3.960 -0.000 0.000 0.212 184 G HA3 0.515 4.475 3.960 -0.000 0.000 0.212 184 G C 0.739 175.608 174.900 -0.052 0.000 1.217 184 G CA 1.523 46.617 45.100 -0.009 0.000 1.002 184 G HN 2.802 nan 8.290 nan 0.000 0.574 185 A N -2.210 120.566 122.820 -0.073 0.000 2.914 185 A HA 0.287 4.607 4.320 -0.000 0.000 0.280 185 A C 1.175 178.736 177.584 -0.039 0.000 1.447 185 A CA 2.212 54.181 52.037 -0.114 0.000 0.759 185 A CB -2.051 16.787 19.000 -0.271 0.000 1.034 185 A HN 2.646 nan 8.150 nan 0.000 0.529 186 S N -2.623 113.068 115.700 -0.016 0.000 3.082 186 S HA 0.541 5.011 4.470 -0.000 0.000 0.253 186 S C 1.558 176.162 174.600 0.008 0.000 0.961 186 S CA 1.003 59.205 58.200 0.003 0.000 1.129 186 S CB 0.328 63.531 63.200 0.004 0.000 1.083 186 S HN 2.463 nan 8.310 nan 0.000 0.605 187 G N 0.590 109.394 108.800 0.007 0.000 2.184 187 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.206 187 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.206 187 G C 0.002 174.910 174.900 0.013 0.000 0.995 187 G CA 0.152 45.259 45.100 0.013 0.000 0.651 187 G HN 1.683 nan 8.290 nan 0.000 0.511 188 V N -3.052 116.868 119.914 0.009 0.000 3.160 188 V HA 0.987 5.107 4.120 -0.000 0.000 0.310 188 V C -0.312 175.791 176.094 0.015 0.000 1.181 188 V CA -0.191 62.115 62.300 0.011 0.000 1.047 188 V CB 1.825 33.650 31.823 0.004 0.000 1.068 188 V HN 1.396 nan 8.190 nan 0.000 0.441 189 S N 0.283 115.996 115.700 0.021 0.000 2.542 189 S HA 0.601 5.071 4.470 -0.000 0.000 0.276 189 S C -0.458 174.160 174.600 0.030 0.000 1.148 189 S CA -0.272 57.944 58.200 0.028 0.000 0.886 189 S CB 1.941 65.157 63.200 0.027 0.000 1.109 189 S HN 1.241 nan 8.310 nan 0.000 0.458 190 S N 1.793 117.513 115.700 0.034 0.000 2.580 190 S HA 0.532 5.002 4.470 -0.000 0.000 0.266 190 S C 0.035 174.646 174.600 0.019 0.000 1.354 190 S CA -0.198 58.014 58.200 0.020 0.000 1.008 190 S CB 0.780 63.975 63.200 -0.008 0.000 0.898 190 S HN 0.831 nan 8.310 nan 0.000 0.555 191 c N 1.901 120.526 118.600 0.042 0.000 3.335 191 c HA 0.470 5.040 4.570 -0.000 0.000 0.356 191 c C -0.767 173.382 174.090 0.098 0.000 1.570 191 c CA -1.020 55.352 56.329 0.073 0.000 1.271 191 c CB 0.835 43.400 42.510 0.092 0.000 1.873 191 c HN 0.824 nan 8.230 nan 0.000 0.439 192 M N 2.147 121.822 119.600 0.125 0.000 2.323 192 M HA 0.153 4.633 4.480 -0.000 0.000 0.386 192 M C 1.405 177.806 176.300 0.170 0.000 1.525 192 M CA 2.048 57.438 55.300 0.151 0.000 0.914 192 M CB -0.934 31.761 32.600 0.159 0.000 2.042 192 M HN 1.274 nan 8.290 nan 0.000 0.483 193 G N 3.042 111.954 108.800 0.188 0.000 2.234 193 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 193 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 193 G C 0.543 175.593 174.900 0.251 0.000 0.997 193 G CA 0.184 45.416 45.100 0.220 0.000 0.623 193 G HN 0.648 nan 8.290 nan 0.000 0.514 194 D N 1.078 121.582 120.400 0.173 0.000 2.289 194 D HA 0.166 4.806 4.640 -0.000 0.000 0.207 194 D C 1.534 177.894 176.300 0.101 0.000 0.966 194 D CA 0.848 54.927 54.000 0.131 0.000 0.868 194 D CB -0.023 40.820 40.800 0.072 0.000 0.943 194 D HN 0.394 nan 8.370 nan 0.000 0.514 195 S N -0.728 115.033 115.700 0.102 0.000 2.554 195 S HA 0.268 4.738 4.470 -0.000 0.000 0.290 195 S C 1.594 176.200 174.600 0.010 0.000 1.309 195 S CA 0.830 59.074 58.200 0.073 0.000 1.047 195 S CB 0.950 64.182 63.200 0.053 0.000 0.828 195 S HN 0.473 nan 8.310 nan 0.000 0.509 196 G N 1.842 110.647 108.800 0.007 0.000 2.320 196 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 196 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 196 G C 0.492 175.424 174.900 0.054 0.000 1.033 196 G CA 0.113 45.216 45.100 0.005 0.000 0.620 196 G HN 1.152 nan 8.290 nan 0.000 0.517 197 G N 1.223 110.065 108.800 0.069 0.000 2.653 197 G HA2 0.561 4.521 3.960 -0.000 0.000 0.265 197 G HA3 0.561 4.521 3.960 -0.000 0.000 0.265 197 G C -2.006 172.937 174.900 0.073 0.000 1.237 197 G CA -0.036 45.110 45.100 0.076 0.000 0.946 197 G HN 0.454 nan 8.290 nan 0.000 0.522 198 P HA 0.346 nan 4.420 nan 0.000 0.290 198 P C -1.167 176.102 177.300 -0.052 0.000 1.275 198 P CA -0.619 62.492 63.100 0.018 0.000 0.841 198 P CB 2.074 33.822 31.700 0.081 0.000 1.042 199 L N 4.468 125.633 121.223 -0.096 0.000 2.345 199 L HA 0.420 4.760 4.340 -0.000 0.000 0.274 199 L C -0.784 175.967 176.870 -0.198 0.000 0.999 199 L CA -0.778 53.925 54.840 -0.227 0.000 0.849 199 L CB 1.061 42.847 42.059 -0.455 0.000 1.220 199 L HN 0.195 nan 8.230 nan 0.000 0.422 200 V N 1.512 121.338 119.914 -0.145 0.000 2.715 200 V HA 0.793 4.913 4.120 -0.000 0.000 0.310 200 V C -0.274 175.926 176.094 0.177 0.000 1.054 200 V CA -0.663 61.636 62.300 -0.002 0.000 0.928 200 V CB 1.291 33.192 31.823 0.130 0.000 1.007 200 V HN 0.818 nan 8.190 nan 0.000 0.437 201 c N 2.848 121.541 118.600 0.154 0.000 2.634 201 c HA 0.589 5.159 4.570 -0.000 0.000 0.313 201 c C -0.001 174.179 174.090 0.152 0.000 1.198 201 c CA -0.944 55.502 56.329 0.195 0.000 1.605 201 c CB 1.763 44.303 42.510 0.049 0.000 2.196 201 c HN 0.890 nan 8.230 nan 0.000 0.486 202 K N 2.431 122.762 120.400 -0.114 0.000 2.383 202 K HA 0.206 4.526 4.320 -0.000 0.000 0.286 202 K C -0.288 176.255 176.600 -0.095 0.000 1.051 202 K CA 0.430 56.494 56.287 -0.371 0.000 0.974 202 K CB 0.500 32.653 32.500 -0.580 0.000 0.968 202 K HN 0.617 nan 8.250 nan 0.000 0.475 203 K N 3.584 123.952 120.400 -0.053 0.000 2.579 203 K HA 0.110 4.430 4.320 -0.000 0.000 0.250 203 K C -0.840 175.725 176.600 -0.058 0.000 0.952 203 K CA -0.380 55.903 56.287 -0.007 0.000 0.857 203 K CB 0.530 33.089 32.500 0.097 0.000 1.123 203 K HN 0.510 nan 8.250 nan 0.000 0.433 204 N N 2.649 121.303 118.700 -0.077 0.000 2.756 204 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 204 N C 0.524 175.989 175.510 -0.076 0.000 1.062 204 N CA 1.467 54.476 53.050 -0.068 0.000 0.696 204 N CB -1.250 37.208 38.487 -0.048 0.000 0.946 204 N HN 1.114 nan 8.380 nan 0.000 0.548 205 G N -2.230 106.502 108.800 -0.114 0.000 2.245 205 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.264 205 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.264 205 G C 0.179 174.989 174.900 -0.150 0.000 0.985 205 G CA 0.907 45.931 45.100 -0.128 0.000 0.625 205 G HN 1.347 nan 8.290 nan 0.000 0.536 206 A N -0.688 122.054 122.820 -0.130 0.000 2.342 206 A HA 0.653 4.973 4.320 -0.000 0.000 0.323 206 A C -0.300 177.231 177.584 -0.088 0.000 1.125 206 A CA -0.661 51.334 52.037 -0.070 0.000 0.785 206 A CB 0.741 19.741 19.000 0.000 0.000 1.221 206 A HN 0.609 nan 8.150 nan 0.000 0.463 207 W N 1.864 123.193 121.300 0.048 0.000 2.308 207 W HA 0.379 5.039 4.660 -0.000 0.000 0.324 207 W C 0.223 176.645 176.519 -0.162 0.000 1.387 207 W CA 0.716 58.069 57.345 0.014 0.000 1.250 207 W CB 1.001 30.567 29.460 0.177 0.000 1.257 207 W HN 0.592 nan 8.180 nan 0.000 0.554 208 T N 4.766 119.377 114.554 0.094 0.000 2.856 208 T HA 0.324 4.674 4.350 -0.000 0.000 0.283 208 T C -0.482 174.132 174.700 -0.143 0.000 1.008 208 T CA -0.872 61.206 62.100 -0.036 0.000 0.997 208 T CB 1.201 70.111 68.868 0.070 0.000 0.992 208 T HN 0.205 nan 8.240 nan 0.000 0.454 209 L N 4.187 125.299 121.223 -0.186 0.000 2.363 209 L HA 0.219 4.559 4.340 -0.000 0.000 0.286 209 L C 0.590 177.316 176.870 -0.239 0.000 1.106 209 L CA 0.008 54.728 54.840 -0.199 0.000 0.859 209 L CB 0.365 42.332 42.059 -0.153 0.000 1.223 209 L HN 0.583 nan 8.230 nan 0.000 0.446 210 V N 3.989 123.704 119.914 -0.332 0.000 3.125 210 V HA 0.245 4.365 4.120 -0.000 0.000 0.249 210 V C 0.994 176.947 176.094 -0.235 0.000 1.113 210 V CA 0.768 62.804 62.300 -0.441 0.000 1.106 210 V CB 0.745 32.125 31.823 -0.740 0.000 0.768 210 V HN 0.807 nan 8.190 nan 0.000 0.468 211 G N -0.605 108.085 108.800 -0.184 0.000 2.660 211 G HA2 0.699 4.659 3.960 -0.000 0.000 0.294 211 G HA3 0.699 4.659 3.960 -0.000 0.000 0.294 211 G C -1.525 173.403 174.900 0.046 0.000 1.369 211 G CA -0.563 44.505 45.100 -0.053 0.000 0.912 211 G HN 0.044 nan 8.290 nan 0.000 0.479 212 I N 1.254 121.911 120.570 0.146 0.000 2.389 212 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 212 I C 0.167 176.397 176.117 0.189 0.000 0.999 212 I CA -0.971 60.414 61.300 0.142 0.000 1.129 212 I CB 2.086 40.143 38.000 0.096 0.000 1.288 212 I HN 0.110 nan 8.210 nan 0.000 0.444 213 V N 5.583 125.604 119.914 0.178 0.000 2.539 213 V HA -0.085 4.035 4.120 -0.000 0.000 0.300 213 V C 0.905 176.983 176.094 -0.027 0.000 1.019 213 V CA 0.859 63.155 62.300 -0.007 0.000 1.160 213 V CB 0.569 32.410 31.823 0.030 0.000 0.901 213 V HN 0.983 nan 8.190 nan 0.000 0.481 214 S N 5.025 120.625 115.700 -0.166 0.000 3.334 214 S HA 0.357 4.827 4.470 -0.000 0.000 0.224 214 S C -0.041 174.640 174.600 0.135 0.000 0.959 214 S CA 0.060 58.309 58.200 0.082 0.000 0.815 214 S CB 0.582 63.841 63.200 0.099 0.000 0.861 214 S HN 0.887 nan 8.310 nan 0.000 0.596 215 W N -0.189 120.952 121.300 -0.266 0.000 2.923 215 W HA 0.638 5.298 4.660 -0.000 0.000 0.373 215 W C -0.260 176.056 176.519 -0.338 0.000 1.205 215 W CA -0.452 56.718 57.345 -0.290 0.000 1.180 215 W CB 0.266 29.529 29.460 -0.328 0.000 1.477 215 W HN 0.582 nan 8.180 nan 0.000 0.581 216 G N 0.577 109.420 108.800 0.071 0.000 2.348 216 G HA2 0.413 4.373 3.960 -0.000 0.000 0.296 216 G HA3 0.413 4.373 3.960 -0.000 0.000 0.296 216 G C -1.197 173.834 174.900 0.219 0.000 1.258 216 G CA -0.108 44.964 45.100 -0.046 0.000 0.868 216 G HN 1.054 nan 8.290 nan 0.000 0.488 217 S N -0.539 115.359 115.700 0.330 0.000 2.580 217 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 217 S C 1.634 176.305 174.600 0.120 0.000 1.329 217 S CA 0.869 59.259 58.200 0.316 0.000 1.036 217 S CB 1.474 64.834 63.200 0.266 0.000 0.919 217 S HN 1.941 nan 8.310 nan 0.000 0.515 218 S N 1.012 116.756 115.700 0.072 0.000 2.547 218 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 218 S C 1.568 176.095 174.600 -0.122 0.000 0.980 218 S CA 0.914 59.124 58.200 0.017 0.000 0.941 218 S CB -1.137 62.083 63.200 0.033 0.000 0.763 218 S HN 1.060 nan 8.310 nan 0.000 0.532 219 T N -2.014 112.373 114.554 -0.279 0.000 3.081 219 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 219 T C 0.871 175.383 174.700 -0.313 0.000 1.100 219 T CA 0.467 62.117 62.100 -0.749 0.000 1.038 219 T CB -1.345 67.159 68.868 -0.607 0.000 0.962 219 T HN 0.587 nan 8.240 nan 0.000 0.516 220 c N 2.357 120.915 118.600 -0.070 0.000 4.235 220 c HA -0.135 4.435 4.570 -0.000 0.000 0.301 220 c C 0.935 175.034 174.090 0.014 0.000 1.409 220 c CA 0.223 56.565 56.329 0.022 0.000 2.024 220 c CB -3.543 39.019 42.510 0.086 0.000 1.286 220 c HN 0.903 nan 8.230 nan 0.000 0.746 221 S N 0.953 116.643 115.700 -0.016 0.000 2.546 221 S HA 0.280 4.750 4.470 -0.000 0.000 0.290 221 S C 1.427 176.029 174.600 0.004 0.000 1.290 221 S CA 0.774 58.968 58.200 -0.010 0.000 1.069 221 S CB 0.781 63.966 63.200 -0.025 0.000 0.846 221 S HN 1.041 nan 8.310 nan 0.000 0.495 222 T N 0.987 115.547 114.554 0.010 0.000 3.129 222 T HA 0.085 4.435 4.350 -0.000 0.000 0.251 222 T C 1.166 175.860 174.700 -0.009 0.000 1.117 222 T CA 0.462 62.566 62.100 0.006 0.000 1.034 222 T CB -0.345 68.534 68.868 0.018 0.000 0.968 222 T HN 0.652 nan 8.240 nan 0.000 0.526 223 S N -0.289 115.401 115.700 -0.015 0.000 2.578 223 S HA 0.273 4.743 4.470 -0.000 0.000 0.231 223 S C 0.305 174.863 174.600 -0.070 0.000 0.994 223 S CA -0.623 57.568 58.200 -0.014 0.000 0.956 223 S CB 0.129 63.340 63.200 0.019 0.000 0.870 223 S HN 0.361 nan 8.310 nan 0.000 0.494 224 T N 4.947 119.429 114.554 -0.121 0.000 2.841 224 T HA 0.551 4.901 4.350 -0.000 0.000 0.283 224 T C -3.101 171.480 174.700 -0.198 0.000 1.000 224 T CA -1.647 60.306 62.100 -0.246 0.000 0.977 224 T CB 1.910 70.713 68.868 -0.109 0.000 0.979 224 T HN 0.041 nan 8.240 nan 0.000 0.446 225 P HA 0.282 nan 4.420 nan 0.000 0.271 225 P C 0.231 177.553 177.300 0.036 0.000 1.216 225 P CA -0.182 62.844 63.100 -0.123 0.000 0.776 225 P CB 0.491 32.086 31.700 -0.175 0.000 0.881 226 G N 1.571 110.361 108.800 -0.017 0.000 2.537 226 G HA2 0.488 4.448 3.960 -0.000 0.000 0.273 226 G HA3 0.488 4.448 3.960 -0.000 0.000 0.273 226 G C -0.865 173.790 174.900 -0.408 0.000 1.189 226 G CA -0.440 44.529 45.100 -0.218 0.000 0.881 226 G HN 0.366 nan 8.290 nan 0.000 0.535 227 V N 0.523 119.891 119.914 -0.912 0.000 2.604 227 V HA 0.537 4.657 4.120 -0.000 0.000 0.305 227 V C -1.186 174.346 176.094 -0.937 0.000 1.043 227 V CA -0.682 61.049 62.300 -0.950 0.000 0.888 227 V CB 1.348 32.108 31.823 -1.771 0.000 0.995 227 V HN 0.650 nan 8.190 nan 0.000 0.429 228 Y N 1.183 121.313 120.300 -0.283 0.000 2.512 228 Y HA 0.742 5.292 4.550 -0.000 0.000 0.348 228 Y C 0.445 176.309 175.900 -0.060 0.000 0.990 228 Y CA -0.893 57.130 58.100 -0.130 0.000 1.033 228 Y CB 1.880 40.274 38.460 -0.109 0.000 1.259 228 Y HN 0.749 nan 8.280 nan 0.000 0.461 229 A N 2.701 125.598 122.820 0.129 0.000 2.450 229 A HA 0.329 4.649 4.320 -0.000 0.000 0.255 229 A C 0.220 177.858 177.584 0.090 0.000 1.096 229 A CA -0.543 51.558 52.037 0.107 0.000 0.778 229 A CB 0.088 19.148 19.000 0.100 0.000 1.031 229 A HN 0.798 nan 8.150 nan 0.000 0.494 230 R N 3.567 124.110 120.500 0.072 0.000 2.272 230 R HA 0.260 4.600 4.340 -0.000 0.000 0.334 230 R C 0.309 176.636 176.300 0.045 0.000 1.117 230 R CA -0.306 55.823 56.100 0.048 0.000 0.966 230 R CB 0.163 30.496 30.300 0.055 0.000 1.049 230 R HN 0.564 nan 8.270 nan 0.000 0.477 231 V N 3.265 123.191 119.914 0.020 0.000 2.469 231 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 231 V C 2.316 178.442 176.094 0.054 0.000 1.064 231 V CA 2.389 64.708 62.300 0.033 0.000 1.066 231 V CB -0.653 31.166 31.823 -0.007 0.000 0.667 231 V HN 0.896 nan 8.190 nan 0.000 0.461 232 T N -1.052 113.538 114.554 0.060 0.000 2.881 232 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 232 T C 1.826 176.572 174.700 0.078 0.000 1.068 232 T CA 1.294 63.445 62.100 0.086 0.000 1.131 232 T CB -0.387 68.552 68.868 0.119 0.000 0.871 232 T HN 0.493 nan 8.240 nan 0.000 0.479 233 A N 0.790 123.654 122.820 0.072 0.000 2.119 233 A HA 0.419 4.739 4.320 -0.000 0.000 0.216 233 A C 2.075 179.707 177.584 0.079 0.000 1.152 233 A CA 0.556 52.634 52.037 0.068 0.000 0.708 233 A CB -0.467 18.569 19.000 0.059 0.000 0.805 233 A HN 0.567 nan 8.150 nan 0.000 0.460 234 L N -0.699 120.583 121.223 0.097 0.000 2.817 234 L HA 0.072 4.412 4.340 -0.000 0.000 0.248 234 L C 2.126 179.120 176.870 0.207 0.000 1.133 234 L CA 0.384 55.314 54.840 0.151 0.000 0.935 234 L CB 0.507 42.647 42.059 0.134 0.000 1.266 234 L HN 0.271 nan 8.230 nan 0.000 0.535 235 V N -1.628 118.361 119.914 0.125 0.000 2.469 235 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 235 V C 2.071 178.201 176.094 0.060 0.000 1.064 235 V CA 2.074 64.423 62.300 0.082 0.000 1.066 235 V CB -0.503 31.351 31.823 0.052 0.000 0.667 235 V HN 0.487 nan 8.190 nan 0.000 0.461 236 N N -0.290 118.458 118.700 0.081 0.000 2.188 236 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 236 N C 1.404 176.948 175.510 0.057 0.000 1.018 236 N CA 2.051 55.130 53.050 0.047 0.000 0.858 236 N CB -0.635 37.886 38.487 0.057 0.000 0.989 236 N HN 0.881 nan 8.380 nan 0.000 0.426 237 W N 2.262 123.543 121.300 -0.032 0.000 2.358 237 W HA -0.120 4.540 4.660 0.000 0.000 0.303 237 W C 1.873 178.342 176.519 -0.083 0.000 1.208 237 W CA 0.921 58.243 57.345 -0.038 0.000 1.274 237 W CB -0.411 29.047 29.460 -0.005 0.000 1.138 237 W HN -0.243 nan 8.180 nan 0.000 0.515 238 V N 1.535 121.353 119.914 -0.160 0.000 2.252 238 V HA -0.392 3.728 4.120 -0.000 0.000 0.249 238 V C 2.660 178.439 176.094 -0.526 0.000 1.056 238 V CA 2.370 64.386 62.300 -0.473 0.000 1.022 238 V CB -1.146 30.587 31.823 -0.149 0.000 0.641 238 V HN 0.258 nan 8.190 nan 0.000 0.445 239 Q N -0.334 119.278 119.800 -0.313 0.000 2.050 239 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 239 Q C 2.274 178.072 176.000 -0.337 0.000 0.980 239 Q CA 1.824 57.450 55.803 -0.294 0.000 0.840 239 Q CB -0.457 28.179 28.738 -0.169 0.000 0.898 239 Q HN 0.716 nan 8.270 nan 0.000 0.424 240 Q N -0.280 119.336 119.800 -0.306 0.000 2.135 240 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 240 Q C 2.050 177.804 176.000 -0.410 0.000 0.981 240 Q CA 1.788 57.421 55.803 -0.282 0.000 0.856 240 Q CB -0.059 28.566 28.738 -0.189 0.000 0.902 240 Q HN 0.380 nan 8.270 nan 0.000 0.425 241 T N 0.765 114.918 114.554 -0.668 0.000 2.821 241 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 241 T C 1.617 175.851 174.700 -0.778 0.000 1.046 241 T CA 0.662 62.294 62.100 -0.781 0.000 1.139 241 T CB -0.071 68.094 68.868 -1.173 0.000 0.871 241 T HN 0.041 nan 8.240 nan 0.000 0.454 242 L N 1.386 122.089 121.223 -0.867 0.000 2.046 242 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 242 L C 2.821 179.436 176.870 -0.426 0.000 1.077 242 L CA 1.475 55.783 54.840 -0.888 0.000 0.747 242 L CB -1.387 40.148 42.059 -0.874 0.000 0.896 242 L HN 0.246 nan 8.230 nan 0.000 0.432 243 A N -0.842 121.784 122.820 -0.325 0.000 1.933 243 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 243 A C 2.341 179.847 177.584 -0.130 0.000 1.175 243 A CA 1.742 53.668 52.037 -0.184 0.000 0.628 243 A CB -0.758 18.150 19.000 -0.153 0.000 0.814 243 A HN 0.382 nan 8.150 nan 0.000 0.444 244 A N -1.242 121.482 122.820 -0.160 0.000 2.169 244 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 244 A C 0.922 178.486 177.584 -0.033 0.000 1.153 244 A CA 0.233 52.219 52.037 -0.085 0.000 0.756 244 A CB -0.121 18.827 19.000 -0.086 0.000 0.813 244 A HN 0.556 nan 8.150 nan 0.000 0.471 245 N N 0.000 118.682 118.700 -0.031 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.122 53.050 0.121 0.000 0.885 245 N CB 0.000 38.563 38.487 0.128 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667