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 2q6w_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFDA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.516 176.600 -0.140 0.000 1.382 3 E CA 0.000 56.356 56.400 -0.074 0.000 0.976 3 E CB 0.000 29.661 29.700 -0.064 0.000 0.812 4 E N 0.901 120.999 120.200 -0.170 0.000 2.102 4 E HA 0.069 4.419 4.350 0.001 0.000 0.190 4 E C 0.153 176.290 176.600 -0.773 0.000 0.971 4 E CA 0.658 56.822 56.400 -0.393 0.000 0.821 4 E CB 0.250 29.793 29.700 -0.262 0.000 0.777 4 E HN 0.392 nan 8.360 nan 0.000 0.460 5 H N -1.216 117.813 119.070 -0.069 0.000 3.008 5 H HA 0.454 5.011 4.556 0.001 0.000 0.354 5 H C -1.120 174.122 175.328 -0.143 0.000 1.252 5 H CA -0.676 55.261 56.048 -0.184 0.000 1.117 5 H CB 1.941 31.669 29.762 -0.057 0.000 1.857 5 H HN -0.188 nan 8.280 nan 0.000 0.547 6 V N 2.643 122.491 119.914 -0.108 0.000 2.733 6 V HA 0.365 4.485 4.120 0.001 0.000 0.306 6 V C -0.188 175.897 176.094 -0.014 0.000 1.084 6 V CA -0.577 61.699 62.300 -0.040 0.000 0.905 6 V CB 2.451 34.229 31.823 -0.074 0.000 1.010 6 V HN 0.496 nan 8.190 nan 0.000 0.424 7 I N 5.109 125.745 120.570 0.110 0.000 2.441 7 I HA 0.567 4.738 4.170 0.001 0.000 0.295 7 I C -0.810 175.381 176.117 0.124 0.000 0.994 7 I CA -0.524 60.900 61.300 0.206 0.000 1.144 7 I CB 1.929 40.117 38.000 0.313 0.000 1.314 7 I HN 0.413 nan 8.210 nan 0.000 0.445 8 I N 5.432 126.042 120.570 0.066 0.000 2.498 8 I HA 0.279 4.449 4.170 0.001 0.000 0.290 8 I C -0.407 175.496 176.117 -0.356 0.000 1.032 8 I CA -0.625 60.617 61.300 -0.097 0.000 1.073 8 I CB 2.051 39.985 38.000 -0.111 0.000 1.251 8 I HN 0.564 nan 8.210 nan 0.000 0.426 9 Q N 5.400 124.818 119.800 -0.637 0.000 2.331 9 Q HA 0.676 5.017 4.340 0.001 0.000 0.257 9 Q C -1.173 174.405 176.000 -0.704 0.000 0.957 9 Q CA -0.548 54.510 55.803 -1.242 0.000 0.923 9 Q CB 1.563 29.499 28.738 -1.337 0.000 1.212 9 Q HN 0.798 nan 8.270 nan 0.000 0.443 10 A N 4.763 127.177 122.820 -0.677 0.000 2.343 10 A HA 0.568 4.888 4.320 0.001 0.000 0.316 10 A C -1.223 176.133 177.584 -0.379 0.000 1.104 10 A CA -0.700 51.130 52.037 -0.345 0.000 0.768 10 A CB 1.062 19.960 19.000 -0.170 0.000 1.213 10 A HN 0.846 nan 8.150 nan 0.000 0.456 11 E N 1.324 121.415 120.200 -0.181 0.000 2.314 11 E HA 0.772 5.122 4.350 0.001 0.000 0.272 11 E C -1.267 175.407 176.600 0.124 0.000 0.884 11 E CA -0.651 55.688 56.400 -0.101 0.000 0.753 11 E CB 1.987 31.668 29.700 -0.031 0.000 1.213 11 E HN 0.724 nan 8.360 nan 0.000 0.432 12 F N -0.050 119.965 119.950 0.109 0.000 2.664 12 F HA 0.729 5.257 4.527 0.001 0.000 0.317 12 F C -1.909 173.995 175.800 0.172 0.000 1.108 12 F CA -1.441 56.632 58.000 0.120 0.000 0.957 12 F CB 1.425 40.480 39.000 0.092 0.000 1.365 12 F HN 0.508 nan 8.300 nan 0.000 0.475 13 Y N 1.918 122.421 120.300 0.339 0.000 2.386 13 Y HA 0.690 5.241 4.550 0.001 0.000 0.334 13 Y C -1.978 174.085 175.900 0.272 0.000 1.002 13 Y CA -1.185 57.058 58.100 0.239 0.000 1.068 13 Y CB 1.952 40.481 38.460 0.114 0.000 1.203 13 Y HN 0.900 nan 8.280 nan 0.000 0.443 14 L N 6.655 127.803 121.223 -0.125 0.000 2.333 14 L HA 0.578 4.919 4.340 0.001 0.000 0.280 14 L C -1.404 175.389 176.870 -0.129 0.000 1.004 14 L CA -0.306 54.499 54.840 -0.057 0.000 0.820 14 L CB 1.094 43.102 42.059 -0.086 0.000 1.247 14 L HN 0.649 nan 8.230 nan 0.000 0.416 15 N N 5.229 123.956 118.700 0.045 0.000 2.430 15 N HA 0.552 5.293 4.740 0.001 0.000 0.298 15 N C -2.005 173.518 175.510 0.022 0.000 1.130 15 N CA -1.281 51.812 53.050 0.071 0.000 0.894 15 N CB 1.811 40.386 38.487 0.147 0.000 1.209 15 N HN 0.481 nan 8.380 nan 0.000 0.503 16 P HA 0.117 nan 4.420 nan 0.000 0.249 16 P C -0.288 177.030 177.300 0.031 0.000 1.229 16 P CA 0.508 63.624 63.100 0.027 0.000 0.788 16 P CB 0.475 32.171 31.700 -0.007 0.000 1.072 17 D N 0.793 121.204 120.400 0.019 0.000 2.221 17 D HA -0.143 4.498 4.640 0.001 0.000 0.204 17 D C 0.530 176.815 176.300 -0.025 0.000 0.982 17 D CA 0.714 54.729 54.000 0.025 0.000 0.857 17 D CB -0.455 40.368 40.800 0.038 0.000 0.934 17 D HN 0.178 nan 8.370 nan 0.000 0.475 18 Q N -0.405 119.334 119.800 -0.102 0.000 2.463 18 Q HA -0.168 4.172 4.340 0.001 0.000 0.299 18 Q C -0.923 174.880 176.000 -0.328 0.000 1.353 18 Q CA 0.446 56.137 55.803 -0.186 0.000 0.828 18 Q CB -2.043 26.767 28.738 0.120 0.000 1.157 18 Q HN 0.430 nan 8.270 nan 0.000 0.436 19 S N -1.188 114.241 115.700 -0.451 0.000 2.472 19 S HA 0.850 5.320 4.470 0.001 0.000 0.303 19 S C 0.235 174.573 174.600 -0.436 0.000 1.099 19 S CA -0.138 57.906 58.200 -0.260 0.000 1.077 19 S CB 2.414 65.587 63.200 -0.045 0.000 1.031 19 S HN 0.410 nan 8.310 nan 0.000 0.487 20 G N 0.697 109.321 108.800 -0.293 0.000 2.591 20 G HA2 0.597 4.557 3.960 0.001 0.000 0.306 20 G HA3 0.597 4.557 3.960 0.001 0.000 0.306 20 G C -1.598 173.052 174.900 -0.416 0.000 1.334 20 G CA -0.741 44.190 45.100 -0.282 0.000 0.981 20 G HN 0.831 nan 8.290 nan 0.000 0.491 21 E N 0.632 120.355 120.200 -0.795 0.000 2.317 21 E HA 0.681 5.032 4.350 0.001 0.000 0.270 21 E C -2.044 174.441 176.600 -0.191 0.000 0.885 21 E CA -0.883 55.203 56.400 -0.524 0.000 0.760 21 E CB 2.379 31.570 29.700 -0.849 0.000 1.227 21 E HN 0.285 nan 8.360 nan 0.000 0.434 22 F N 5.131 125.017 119.950 -0.107 0.000 2.557 22 F HA 0.571 5.099 4.527 0.001 0.000 0.316 22 F C -1.482 174.293 175.800 -0.042 0.000 1.141 22 F CA -0.580 57.389 58.000 -0.053 0.000 0.922 22 F CB 1.468 40.500 39.000 0.053 0.000 1.194 22 F HN 0.586 nan 8.300 nan 0.000 0.443 23 M N 4.675 123.875 119.600 -0.667 0.000 2.682 23 M HA 0.645 5.126 4.480 0.001 0.000 0.272 23 M C -2.357 173.464 176.300 -0.799 0.000 1.232 23 M CA -0.720 54.313 55.300 -0.444 0.000 0.849 23 M CB 1.773 34.298 32.600 -0.125 0.000 1.695 23 M HN 0.347 nan 8.290 nan 0.000 0.481 24 F N 0.497 119.937 119.950 -0.850 0.000 2.522 24 F HA 0.713 5.240 4.527 0.001 0.000 0.324 24 F C -0.544 175.066 175.800 -0.316 0.000 1.077 24 F CA -0.026 57.591 58.000 -0.639 0.000 0.944 24 F CB 1.673 40.140 39.000 -0.887 0.000 1.175 24 F HN 0.727 nan 8.300 nan 0.000 0.468 25 D N 2.639 123.068 120.400 0.049 0.000 2.787 25 D HA 0.230 4.871 4.640 0.001 0.000 0.246 25 D C -1.866 174.559 176.300 0.207 0.000 1.150 25 D CA -0.266 53.788 54.000 0.090 0.000 0.864 25 D CB 1.952 42.758 40.800 0.009 0.000 1.481 25 D HN 0.347 nan 8.370 nan 0.000 0.509 26 F N 3.310 123.301 119.950 0.069 0.000 2.477 26 F HA 0.238 4.765 4.527 0.001 0.000 0.335 26 F C -0.045 175.807 175.800 0.087 0.000 1.130 26 F CA -0.641 57.400 58.000 0.069 0.000 0.948 26 F CB 0.821 39.839 39.000 0.030 0.000 1.154 26 F HN 0.264 nan 8.300 nan 0.000 0.439 27 D N 4.502 124.627 120.400 -0.459 0.000 2.737 27 D HA -0.187 4.453 4.640 0.001 0.000 0.233 27 D C 1.215 177.471 176.300 -0.073 0.000 1.155 27 D CA 1.925 55.724 54.000 -0.334 0.000 0.667 27 D CB -1.168 39.330 40.800 -0.503 0.000 1.060 27 D HN 1.259 nan 8.370 nan 0.000 0.427 28 G N -1.178 107.623 108.800 0.002 0.000 2.194 28 G HA2 -0.254 3.707 3.960 0.001 0.000 0.236 28 G HA3 -0.254 3.707 3.960 0.001 0.000 0.236 28 G C -0.186 174.794 174.900 0.134 0.000 0.987 28 G CA 0.154 45.294 45.100 0.067 0.000 0.635 28 G HN 0.449 nan 8.290 nan 0.000 0.520 29 D N 0.833 121.325 120.400 0.154 0.000 2.168 29 D HA 0.388 5.029 4.640 0.001 0.000 0.246 29 D C 0.188 176.614 176.300 0.211 0.000 1.050 29 D CA -0.322 53.792 54.000 0.189 0.000 0.857 29 D CB 1.508 42.450 40.800 0.236 0.000 1.169 29 D HN 0.446 nan 8.370 nan 0.000 0.453 30 E N 2.423 122.742 120.200 0.198 0.000 2.344 30 E HA 0.054 4.405 4.350 0.001 0.000 0.270 30 E C 0.655 177.431 176.600 0.293 0.000 1.021 30 E CA -0.237 56.280 56.400 0.194 0.000 0.887 30 E CB 0.737 30.549 29.700 0.187 0.000 0.997 30 E HN 0.431 nan 8.360 nan 0.000 0.429 31 I N 4.519 125.242 120.570 0.255 0.000 2.429 31 I HA 0.052 4.222 4.170 0.001 0.000 0.247 31 I C 0.458 176.895 176.117 0.533 0.000 1.099 31 I CA 0.499 62.032 61.300 0.388 0.000 1.422 31 I CB -0.007 38.115 38.000 0.204 0.000 1.112 31 I HN 0.481 nan 8.210 nan 0.000 0.430 32 F N -0.050 119.992 119.950 0.153 0.000 2.770 32 F HA 0.507 5.034 4.527 0.001 0.000 0.313 32 F C -0.903 174.925 175.800 0.047 0.000 1.154 32 F CA -1.231 56.723 58.000 -0.077 0.000 0.923 32 F CB 0.823 39.351 39.000 -0.786 0.000 1.301 32 F HN -0.026 nan 8.300 nan 0.000 0.449 33 H N -0.483 118.693 119.070 0.177 0.000 2.941 33 H HA 0.827 5.383 4.556 0.001 0.000 0.344 33 H C -1.951 173.562 175.328 0.308 0.000 1.235 33 H CA -1.252 54.913 56.048 0.194 0.000 1.149 33 H CB 1.445 31.270 29.762 0.105 0.000 1.885 33 H HN 0.685 nan 8.280 nan 0.000 0.558 34 V N 1.641 121.788 119.914 0.388 0.000 2.398 34 V HA 0.040 4.161 4.120 0.001 0.000 0.286 34 V C 0.174 176.405 176.094 0.230 0.000 1.026 34 V CA -0.577 61.852 62.300 0.215 0.000 0.868 34 V CB 1.202 33.157 31.823 0.221 0.000 0.982 34 V HN 0.737 nan 8.190 nan 0.000 0.443 35 D N 4.520 124.976 120.400 0.094 0.000 2.342 35 D HA 0.087 4.728 4.640 0.001 0.000 0.260 35 D C 0.717 177.083 176.300 0.110 0.000 1.278 35 D CA -0.090 53.994 54.000 0.139 0.000 0.910 35 D CB 1.209 42.050 40.800 0.068 0.000 1.079 35 D HN 0.367 nan 8.370 nan 0.000 0.496 36 M N 3.537 123.213 119.600 0.126 0.000 2.139 36 M HA -0.041 4.440 4.480 0.001 0.000 0.260 36 M C 1.003 177.347 176.300 0.073 0.000 1.078 36 M CA 0.957 56.315 55.300 0.096 0.000 1.106 36 M CB -1.127 31.533 32.600 0.101 0.000 1.275 36 M HN 0.488 nan 8.290 nan 0.000 0.425 37 A N 0.860 123.726 122.820 0.076 0.000 2.600 37 A HA 0.001 4.322 4.320 0.001 0.000 0.253 37 A C 1.083 178.701 177.584 0.055 0.000 0.997 37 A CA 1.449 53.524 52.037 0.063 0.000 0.820 37 A CB -0.786 18.255 19.000 0.068 0.000 0.888 37 A HN 0.683 nan 8.150 nan 0.000 0.508 38 K N 0.674 121.098 120.400 0.041 0.000 3.615 38 K HA -0.221 4.100 4.320 0.001 0.000 0.264 38 K C 0.374 176.988 176.600 0.023 0.000 1.090 38 K CA 1.529 57.836 56.287 0.033 0.000 1.058 38 K CB -1.740 30.784 32.500 0.040 0.000 1.304 38 K HN 0.985 nan 8.250 nan 0.000 0.513 39 K N 0.834 121.249 120.400 0.025 0.000 3.156 39 K HA -0.243 4.078 4.320 0.001 0.000 0.266 39 K C -0.514 176.085 176.600 -0.002 0.000 0.966 39 K CA 1.519 57.811 56.287 0.007 0.000 0.719 39 K CB -1.249 31.247 32.500 -0.006 0.000 1.333 39 K HN 0.545 nan 8.250 nan 0.000 0.468 40 E N 0.660 120.862 120.200 0.003 0.000 2.222 40 E HA 0.209 4.560 4.350 0.001 0.000 0.267 40 E C -0.785 175.782 176.600 -0.056 0.000 0.884 40 E CA -0.706 55.684 56.400 -0.017 0.000 0.764 40 E CB 1.357 31.052 29.700 -0.008 0.000 1.169 40 E HN 0.136 nan 8.360 nan 0.000 0.413 41 T N 2.705 117.203 114.554 -0.094 0.000 2.853 41 T HA 0.158 4.508 4.350 0.001 0.000 0.298 41 T C -0.271 174.220 174.700 -0.349 0.000 0.978 41 T CA -0.254 61.683 62.100 -0.271 0.000 1.152 41 T CB 0.426 69.040 68.868 -0.423 0.000 0.914 41 T HN 0.194 nan 8.240 nan 0.000 0.539 42 V N 4.515 124.156 119.914 -0.456 0.000 2.334 42 V HA 0.286 4.407 4.120 0.001 0.000 0.281 42 V C -0.340 175.581 176.094 -0.289 0.000 1.016 42 V CA -1.296 60.792 62.300 -0.352 0.000 0.832 42 V CB 0.446 31.987 31.823 -0.471 0.000 0.999 42 V HN 0.860 nan 8.190 nan 0.000 0.439 43 W N 3.851 125.198 121.300 0.079 0.000 2.253 43 W HA 0.415 5.075 4.660 0.001 0.000 0.322 43 W C 1.556 178.159 176.519 0.139 0.000 1.342 43 W CA -0.340 57.127 57.345 0.203 0.000 1.218 43 W CB 0.509 30.062 29.460 0.155 0.000 1.205 43 W HN 0.523 nan 8.180 nan 0.000 0.551 44 R N 2.315 123.083 120.500 0.448 0.000 2.080 44 R HA -0.065 4.275 4.340 0.001 0.000 0.236 44 R C 0.089 176.365 176.300 -0.040 0.000 1.137 44 R CA 1.625 57.859 56.100 0.223 0.000 0.943 44 R CB -0.587 29.892 30.300 0.298 0.000 0.846 44 R HN 0.533 nan 8.270 nan 0.000 0.431 45 L N 0.469 121.450 121.223 -0.404 0.000 2.307 45 L HA 0.254 4.595 4.340 0.001 0.000 0.284 45 L C 1.251 177.860 176.870 -0.435 0.000 1.023 45 L CA -0.430 54.041 54.840 -0.616 0.000 0.810 45 L CB 1.828 43.227 42.059 -1.100 0.000 1.231 45 L HN 0.099 nan 8.230 nan 0.000 0.423 46 E N 0.914 120.984 120.200 -0.216 0.000 2.085 46 E HA -0.200 4.150 4.350 0.001 0.000 0.194 46 E C 1.885 178.398 176.600 -0.144 0.000 0.994 46 E CA 1.743 58.085 56.400 -0.096 0.000 0.801 46 E CB -0.010 29.647 29.700 -0.072 0.000 0.743 46 E HN 0.796 nan 8.360 nan 0.000 0.453 47 E N -0.467 119.623 120.200 -0.184 0.000 2.233 47 E HA -0.223 4.127 4.350 0.001 0.000 0.199 47 E C 1.935 178.475 176.600 -0.100 0.000 1.004 47 E CA 1.429 57.745 56.400 -0.141 0.000 0.819 47 E CB -1.159 28.472 29.700 -0.115 0.000 0.738 47 E HN 0.704 nan 8.360 nan 0.000 0.478 48 F N 1.508 121.316 119.950 -0.236 0.000 2.134 48 F HA 0.222 4.750 4.527 0.001 0.000 0.299 48 F C 2.871 178.057 175.800 -1.022 0.000 1.097 48 F CA 0.622 58.368 58.000 -0.423 0.000 1.264 48 F CB -1.432 37.488 39.000 -0.133 0.000 1.001 48 F HN 0.390 nan 8.300 nan 0.000 0.479 49 G N -0.657 107.501 108.800 -1.071 0.000 2.776 49 G HA2 -0.160 3.800 3.960 0.001 0.000 0.209 49 G HA3 -0.160 3.800 3.960 0.001 0.000 0.209 49 G C 1.778 176.330 174.900 -0.579 0.000 1.145 49 G CA 0.073 44.314 45.100 -1.432 0.000 0.791 49 G HN 0.259 nan 8.290 nan 0.000 0.530 50 R N -1.328 118.946 120.500 -0.377 0.000 2.200 50 R HA 0.164 4.504 4.340 0.001 0.000 0.208 50 R C 2.194 178.359 176.300 -0.225 0.000 1.033 50 R CA 1.127 57.091 56.100 -0.227 0.000 1.000 50 R CB -0.185 30.025 30.300 -0.150 0.000 0.906 50 R HN 0.371 nan 8.270 nan 0.000 0.462 51 F N -0.183 119.595 119.950 -0.287 0.000 2.695 51 F HA 0.705 5.233 4.527 0.001 0.000 0.303 51 F C 0.580 176.219 175.800 -0.268 0.000 1.091 51 F CA -0.053 57.806 58.000 -0.236 0.000 1.300 51 F CB 0.395 39.274 39.000 -0.200 0.000 1.071 51 F HN 0.146 nan 8.300 nan 0.000 0.578 52 A N -0.079 122.505 122.820 -0.394 0.000 2.599 52 A HA 0.650 4.971 4.320 0.001 0.000 0.294 52 A C -0.446 176.989 177.584 -0.248 0.000 1.055 52 A CA 0.063 51.919 52.037 -0.302 0.000 0.683 52 A CB 0.495 19.317 19.000 -0.298 0.000 1.278 52 A HN 1.360 nan 8.150 nan 0.000 0.412 53 S N 0.011 115.751 115.700 0.067 0.000 2.632 53 S HA 0.897 5.367 4.470 0.001 0.000 0.289 53 S C -1.028 173.773 174.600 0.335 0.000 1.115 53 S CA -0.629 57.743 58.200 0.286 0.000 0.889 53 S CB 1.739 65.009 63.200 0.117 0.000 1.116 53 S HN 1.665 nan 8.310 nan 0.000 0.486 54 F N 0.598 120.562 119.950 0.023 0.000 2.556 54 F HA 0.611 5.138 4.527 0.001 0.000 0.314 54 F C -0.054 175.669 175.800 -0.128 0.000 1.106 54 F CA -0.423 57.470 58.000 -0.178 0.000 0.911 54 F CB 1.315 39.920 39.000 -0.658 0.000 1.190 54 F HN 0.892 nan 8.300 nan 0.000 0.448 55 E N 3.753 123.515 120.200 -0.731 0.000 2.159 55 E HA 0.463 4.814 4.350 0.001 0.000 0.272 55 E C 0.679 176.757 176.600 -0.870 0.000 1.138 55 E CA 0.230 56.246 56.400 -0.639 0.000 0.915 55 E CB 0.461 29.887 29.700 -0.455 0.000 1.028 55 E HN 0.985 nan 8.360 nan 0.000 0.423 56 A N 2.001 124.585 122.820 -0.393 0.000 2.015 56 A HA -0.138 4.182 4.320 0.001 0.000 0.219 56 A C 2.129 179.590 177.584 -0.205 0.000 1.163 56 A CA 1.620 53.542 52.037 -0.191 0.000 0.646 56 A CB -0.005 18.963 19.000 -0.052 0.000 0.806 56 A HN 0.642 nan 8.150 nan 0.000 0.448 57 Q N 0.388 120.064 119.800 -0.208 0.000 2.133 57 Q HA -0.150 4.190 4.340 0.001 0.000 0.208 57 Q C 1.920 177.816 176.000 -0.173 0.000 0.991 57 Q CA 2.284 57.993 55.803 -0.156 0.000 0.867 57 Q CB -1.223 27.441 28.738 -0.123 0.000 0.911 57 Q HN 0.519 nan 8.270 nan 0.000 0.417 58 G N -0.442 108.203 108.800 -0.259 0.000 2.432 58 G HA2 -0.153 3.808 3.960 0.001 0.000 0.219 58 G HA3 -0.153 3.808 3.960 0.001 0.000 0.219 58 G C 1.450 176.236 174.900 -0.191 0.000 1.135 58 G CA 1.044 46.032 45.100 -0.188 0.000 0.767 58 G HN 0.540 nan 8.290 nan 0.000 0.550 59 A N 0.755 123.348 122.820 -0.378 0.000 1.898 59 A HA 0.128 4.449 4.320 0.001 0.000 0.216 59 A C 2.372 179.816 177.584 -0.232 0.000 1.181 59 A CA 1.253 52.836 52.037 -0.757 0.000 0.620 59 A CB -0.358 18.071 19.000 -0.951 0.000 0.819 59 A HN 0.355 nan 8.150 nan 0.000 0.442 60 L N -0.861 120.284 121.223 -0.129 0.000 2.201 60 L HA -0.060 4.281 4.340 0.001 0.000 0.212 60 L C 2.805 179.666 176.870 -0.014 0.000 1.105 60 L CA 0.938 55.757 54.840 -0.035 0.000 0.775 60 L CB -0.503 41.539 42.059 -0.028 0.000 0.913 60 L HN 0.368 nan 8.230 nan 0.000 0.440 61 A N 0.103 122.906 122.820 -0.028 0.000 1.935 61 A HA -0.109 4.212 4.320 0.001 0.000 0.214 61 A C 2.098 179.697 177.584 0.026 0.000 1.178 61 A CA 1.108 53.141 52.037 -0.007 0.000 0.640 61 A CB -0.541 18.450 19.000 -0.016 0.000 0.825 61 A HN 0.440 nan 8.150 nan 0.000 0.447 62 N N 0.038 118.774 118.700 0.060 0.000 2.120 62 N HA -0.141 4.600 4.740 0.001 0.000 0.188 62 N C 1.482 177.066 175.510 0.123 0.000 1.024 62 N CA 1.345 54.475 53.050 0.133 0.000 0.852 62 N CB -0.184 38.473 38.487 0.284 0.000 1.003 62 N HN 0.285 nan 8.380 nan 0.000 0.424 63 I N 1.595 122.236 120.570 0.117 0.000 2.252 63 I HA -0.152 4.019 4.170 0.001 0.000 0.245 63 I C 2.568 178.687 176.117 0.004 0.000 1.102 63 I CA 0.668 62.041 61.300 0.121 0.000 1.385 63 I CB -1.574 36.520 38.000 0.156 0.000 1.064 63 I HN 0.043 nan 8.210 nan 0.000 0.414 64 A N 0.539 123.345 122.820 -0.024 0.000 1.883 64 A HA -0.176 4.145 4.320 0.001 0.000 0.217 64 A C 2.560 180.097 177.584 -0.079 0.000 1.186 64 A CA 2.052 54.041 52.037 -0.080 0.000 0.624 64 A CB -1.077 17.897 19.000 -0.043 0.000 0.822 64 A HN 0.238 nan 8.150 nan 0.000 0.444 65 V N 0.744 120.643 119.914 -0.025 0.000 2.332 65 V HA -0.269 3.852 4.120 0.001 0.000 0.248 65 V C 2.175 178.258 176.094 -0.019 0.000 1.055 65 V CA 2.397 64.689 62.300 -0.013 0.000 1.038 65 V CB -0.792 31.043 31.823 0.020 0.000 0.651 65 V HN 0.542 nan 8.190 nan 0.000 0.450 66 D N -0.351 120.051 120.400 0.003 0.000 2.117 66 D HA -0.157 4.484 4.640 0.001 0.000 0.198 66 D C 2.126 178.408 176.300 -0.030 0.000 0.982 66 D CA 1.236 55.260 54.000 0.040 0.000 0.828 66 D CB -0.240 40.637 40.800 0.128 0.000 0.967 66 D HN 0.411 nan 8.370 nan 0.000 0.464 67 K N 0.882 121.137 120.400 -0.241 0.000 2.044 67 K HA -0.170 4.150 4.320 0.001 0.000 0.210 67 K C 1.981 178.438 176.600 -0.239 0.000 1.049 67 K CA 1.581 57.526 56.287 -0.569 0.000 0.927 67 K CB -0.041 31.890 32.500 -0.947 0.000 0.713 67 K HN 0.038 nan 8.250 nan 0.000 0.443 68 A N 1.049 123.777 122.820 -0.153 0.000 1.929 68 A HA -0.113 4.208 4.320 0.001 0.000 0.216 68 A C 1.742 179.297 177.584 -0.049 0.000 1.176 68 A CA 1.455 53.440 52.037 -0.086 0.000 0.628 68 A CB -0.462 18.501 19.000 -0.062 0.000 0.816 68 A HN 0.369 nan 8.150 nan 0.000 0.444 69 N N -0.086 118.593 118.700 -0.034 0.000 2.244 69 N HA -0.107 4.634 4.740 0.001 0.000 0.183 69 N C 1.564 177.072 175.510 -0.003 0.000 1.016 69 N CA 1.244 54.288 53.050 -0.011 0.000 0.866 69 N CB -0.522 37.969 38.487 0.006 0.000 0.980 69 N HN 0.430 nan 8.380 nan 0.000 0.430 70 L N 1.851 123.083 121.223 0.015 0.000 1.989 70 L HA -0.135 4.206 4.340 0.001 0.000 0.211 70 L C 2.102 178.979 176.870 0.012 0.000 1.071 70 L CA 1.857 56.726 54.840 0.047 0.000 0.749 70 L CB -0.986 41.152 42.059 0.131 0.000 0.890 70 L HN 0.211 nan 8.230 nan 0.000 0.431 71 E N -0.352 119.850 120.200 0.003 0.000 2.070 71 E HA -0.278 4.073 4.350 0.001 0.000 0.197 71 E C 2.253 178.831 176.600 -0.036 0.000 1.004 71 E CA 2.171 58.568 56.400 -0.004 0.000 0.805 71 E CB -0.300 29.399 29.700 -0.002 0.000 0.744 71 E HN 0.663 nan 8.360 nan 0.000 0.451 72 I N 0.353 120.902 120.570 -0.035 0.000 2.163 72 I HA -0.316 3.854 4.170 0.001 0.000 0.243 72 I C 2.418 178.486 176.117 -0.081 0.000 1.085 72 I CA 1.005 62.276 61.300 -0.047 0.000 1.347 72 I CB -0.167 37.814 38.000 -0.032 0.000 1.044 72 I HN 0.288 nan 8.210 nan 0.000 0.408 73 M N -0.532 119.026 119.600 -0.071 0.000 2.388 73 M HA -0.057 4.423 4.480 0.001 0.000 0.265 73 M C 2.367 178.580 176.300 -0.145 0.000 1.088 73 M CA 1.386 56.634 55.300 -0.087 0.000 1.134 73 M CB -1.476 31.096 32.600 -0.046 0.000 1.384 73 M HN 0.187 nan 8.290 nan 0.000 0.447 74 T N 0.825 115.285 114.554 -0.156 0.000 2.652 74 T HA -0.202 4.149 4.350 0.001 0.000 0.267 74 T C 1.892 176.213 174.700 -0.632 0.000 1.039 74 T CA 1.797 63.744 62.100 -0.256 0.000 1.153 74 T CB -0.147 68.647 68.868 -0.125 0.000 0.863 74 T HN 0.377 nan 8.240 nan 0.000 0.428 75 K N 0.828 120.862 120.400 -0.609 0.000 2.020 75 K HA -0.147 4.174 4.320 0.001 0.000 0.212 75 K C 2.446 178.801 176.600 -0.408 0.000 1.050 75 K CA 1.494 57.375 56.287 -0.677 0.000 0.929 75 K CB -0.094 32.269 32.500 -0.228 0.000 0.714 75 K HN 0.153 nan 8.250 nan 0.000 0.443 76 R N 0.081 120.445 120.500 -0.228 0.000 2.189 76 R HA -0.036 4.304 4.340 0.001 0.000 0.223 76 R C 1.940 178.165 176.300 -0.125 0.000 1.092 76 R CA 1.371 57.392 56.100 -0.133 0.000 0.989 76 R CB 0.014 30.264 30.300 -0.084 0.000 0.876 76 R HN 0.312 nan 8.270 nan 0.000 0.457 77 S N -0.011 115.587 115.700 -0.171 0.000 2.597 77 S HA 0.049 4.520 4.470 0.001 0.000 0.224 77 S C 0.330 174.870 174.600 -0.101 0.000 0.955 77 S CA -0.159 57.973 58.200 -0.114 0.000 0.933 77 S CB 0.081 63.222 63.200 -0.098 0.000 0.788 77 S HN 0.377 nan 8.310 nan 0.000 0.488 78 N N 1.228 119.840 118.700 -0.147 0.000 2.758 78 N HA -0.267 4.473 4.740 0.001 0.000 0.248 78 N C -0.634 174.945 175.510 0.115 0.000 1.076 78 N CA 0.872 53.934 53.050 0.021 0.000 0.696 78 N CB -2.649 35.885 38.487 0.079 0.000 0.979 78 N HN 0.644 nan 8.380 nan 0.000 0.550 79 Y N -3.637 116.660 120.300 -0.005 0.000 4.079 79 Y HA -0.322 4.228 4.550 0.001 0.000 0.223 79 Y C 0.721 176.614 175.900 -0.012 0.000 1.155 79 Y CA 1.133 59.228 58.100 -0.008 0.000 1.805 79 Y CB -2.627 35.826 38.460 -0.011 0.000 1.571 79 Y HN 0.295 nan 8.280 nan 0.000 0.654 80 T N 2.565 117.149 114.554 0.049 0.000 2.831 80 T HA 0.236 4.586 4.350 0.001 0.000 0.291 80 T C -1.529 173.186 174.700 0.025 0.000 0.981 80 T CA -0.739 61.381 62.100 0.033 0.000 1.174 80 T CB 0.593 69.464 68.868 0.006 0.000 0.929 80 T HN 0.036 nan 8.240 nan 0.000 0.532 81 P HA 0.346 nan 4.420 nan 0.000 0.277 81 P C 0.220 177.525 177.300 0.007 0.000 1.240 81 P CA -0.869 62.235 63.100 0.008 0.000 0.798 81 P CB 0.548 32.242 31.700 -0.010 0.000 0.979 82 I N 1.677 122.252 120.570 0.008 0.000 2.752 82 I HA -0.021 4.149 4.170 0.001 0.000 0.289 82 I C 0.396 176.532 176.117 0.033 0.000 1.197 82 I CA 0.225 61.538 61.300 0.023 0.000 1.432 82 I CB 0.402 38.420 38.000 0.029 0.000 1.359 82 I HN 0.438 nan 8.210 nan 0.000 0.571 83 T N 4.121 118.701 114.554 0.043 0.000 2.814 83 T HA 0.192 4.542 4.350 0.001 0.000 0.297 83 T C 0.116 174.876 174.700 0.101 0.000 0.956 83 T CA -0.917 61.217 62.100 0.057 0.000 1.123 83 T CB 0.082 68.980 68.868 0.051 0.000 0.902 83 T HN 0.469 nan 8.240 nan 0.000 0.528 84 N N 2.705 121.480 118.700 0.125 0.000 2.440 84 N HA 0.169 4.910 4.740 0.001 0.000 0.265 84 N C -0.743 174.902 175.510 0.225 0.000 1.239 84 N CA -0.159 53.018 53.050 0.213 0.000 0.909 84 N CB 0.817 39.421 38.487 0.195 0.000 1.066 84 N HN 0.521 nan 8.380 nan 0.000 0.474 85 V N 5.882 125.970 119.914 0.290 0.000 2.313 85 V HA 0.288 4.408 4.120 0.001 0.000 0.278 85 V C -1.923 174.277 176.094 0.177 0.000 1.017 85 V CA -1.620 60.795 62.300 0.193 0.000 0.823 85 V CB 1.681 33.587 31.823 0.138 0.000 1.010 85 V HN 0.545 nan 8.190 nan 0.000 0.443 86 P HA 0.285 nan 4.420 nan 0.000 0.275 86 P C -2.782 174.436 177.300 -0.137 0.000 1.228 86 P CA -1.860 61.225 63.100 -0.025 0.000 0.786 86 P CB 0.510 32.244 31.700 0.056 0.000 0.927 87 P HA 0.140 nan 4.420 nan 0.000 0.271 87 P C -0.233 176.993 177.300 -0.124 0.000 1.216 87 P CA 0.226 63.189 63.100 -0.228 0.000 0.776 87 P CB 0.366 31.757 31.700 -0.514 0.000 0.881 88 E N 0.837 121.001 120.200 -0.060 0.000 2.316 88 E HA 0.298 4.648 4.350 0.001 0.000 0.275 88 E C -0.481 176.071 176.600 -0.080 0.000 1.029 88 E CA -0.607 55.757 56.400 -0.059 0.000 0.871 88 E CB 0.599 30.278 29.700 -0.036 0.000 1.022 88 E HN 0.166 nan 8.360 nan 0.000 0.418 89 V N 3.050 122.915 119.914 -0.082 0.000 2.495 89 V HA 0.409 4.530 4.120 0.001 0.000 0.298 89 V C -0.117 175.963 176.094 -0.024 0.000 1.031 89 V CA -0.621 61.630 62.300 -0.080 0.000 0.871 89 V CB 2.022 33.768 31.823 -0.127 0.000 0.988 89 V HN 0.692 nan 8.190 nan 0.000 0.432 90 T N 3.465 118.040 114.554 0.034 0.000 2.916 90 T HA 0.605 4.955 4.350 0.001 0.000 0.298 90 T C -0.959 173.888 174.700 0.245 0.000 1.031 90 T CA -0.413 61.722 62.100 0.058 0.000 0.993 90 T CB 2.017 70.800 68.868 -0.142 0.000 1.045 90 T HN 0.350 nan 8.240 nan 0.000 0.454 91 V N 4.593 124.652 119.914 0.242 0.000 2.487 91 V HA 0.646 4.767 4.120 0.001 0.000 0.298 91 V C -0.599 175.700 176.094 0.342 0.000 1.028 91 V CA -0.572 61.927 62.300 0.331 0.000 0.860 91 V CB 1.427 33.435 31.823 0.308 0.000 0.991 91 V HN 0.699 nan 8.190 nan 0.000 0.427 92 L N 3.195 124.658 121.223 0.400 0.000 2.341 92 L HA 0.689 5.030 4.340 0.001 0.000 0.254 92 L C 0.164 177.086 176.870 0.087 0.000 1.040 92 L CA -0.688 54.330 54.840 0.295 0.000 0.837 92 L CB 3.126 45.451 42.059 0.444 0.000 1.425 92 L HN 0.707 nan 8.230 nan 0.000 0.414 93 T N -2.988 111.579 114.554 0.022 0.000 2.934 93 T HA 0.163 4.513 4.350 0.001 0.000 0.283 93 T C 0.733 175.505 174.700 0.121 0.000 1.005 93 T CA -0.694 61.388 62.100 -0.029 0.000 1.041 93 T CB 1.138 70.002 68.868 -0.007 0.000 1.042 93 T HN 0.696 nan 8.240 nan 0.000 0.505 94 N N 0.419 119.179 118.700 0.101 0.000 2.396 94 N HA -0.026 4.714 4.740 0.001 0.000 0.180 94 N C 0.007 175.572 175.510 0.092 0.000 1.028 94 N CA 0.058 53.177 53.050 0.115 0.000 0.893 94 N CB -0.226 38.302 38.487 0.067 0.000 0.967 94 N HN 0.545 nan 8.380 nan 0.000 0.440 95 S N 0.047 115.790 115.700 0.072 0.000 2.568 95 S HA 0.608 5.079 4.470 0.001 0.000 0.293 95 S C -2.911 171.743 174.600 0.090 0.000 1.089 95 S CA -1.356 56.880 58.200 0.060 0.000 0.945 95 S CB 2.201 65.414 63.200 0.022 0.000 1.077 95 S HN -0.014 nan 8.310 nan 0.000 0.485 96 P HA 0.161 nan 4.420 nan 0.000 0.270 96 P C -0.894 176.495 177.300 0.149 0.000 1.223 96 P CA -0.411 62.770 63.100 0.134 0.000 0.785 96 P CB 0.354 32.120 31.700 0.109 0.000 0.923 97 V N 3.557 123.614 119.914 0.239 0.000 2.455 97 V HA 0.103 4.224 4.120 0.001 0.000 0.273 97 V C 0.418 176.635 176.094 0.204 0.000 1.045 97 V CA 0.271 62.739 62.300 0.281 0.000 0.976 97 V CB 0.243 32.408 31.823 0.570 0.000 0.993 97 V HN 0.447 nan 8.190 nan 0.000 0.475 98 E N 5.205 125.450 120.200 0.075 0.000 2.145 98 E HA 0.393 4.744 4.350 0.001 0.000 0.262 98 E C -0.456 176.107 176.600 -0.062 0.000 0.883 98 E CA -0.604 55.808 56.400 0.020 0.000 0.748 98 E CB 1.906 31.602 29.700 -0.006 0.000 1.140 98 E HN 0.523 nan 8.360 nan 0.000 0.417 99 L N 3.859 125.007 121.223 -0.124 0.000 2.578 99 L HA -0.046 4.295 4.340 0.001 0.000 0.279 99 L C 1.018 177.800 176.870 -0.145 0.000 1.227 99 L CA 0.254 54.965 54.840 -0.215 0.000 0.900 99 L CB 0.055 41.906 42.059 -0.346 0.000 1.144 99 L HN 0.470 nan 8.230 nan 0.000 0.496 100 R N 0.607 121.020 120.500 -0.146 0.000 3.989 100 R HA -0.173 4.168 4.340 0.001 0.000 0.377 100 R C -0.489 175.737 176.300 -0.123 0.000 1.158 100 R CA 0.870 56.899 56.100 -0.119 0.000 1.035 100 R CB -2.041 28.207 30.300 -0.087 0.000 1.557 100 R HN 0.717 nan 8.270 nan 0.000 0.551 101 E N 1.369 121.482 120.200 -0.145 0.000 2.171 101 E HA 0.370 4.721 4.350 0.001 0.000 0.271 101 E C -2.451 174.021 176.600 -0.214 0.000 0.916 101 E CA -2.305 54.010 56.400 -0.141 0.000 0.774 101 E CB 1.493 31.133 29.700 -0.100 0.000 1.128 101 E HN -0.160 nan 8.360 nan 0.000 0.403 102 P HA -0.103 nan 4.420 nan 0.000 0.264 102 P C -0.623 176.508 177.300 -0.281 0.000 1.179 102 P CA 0.583 63.532 63.100 -0.252 0.000 0.763 102 P CB 0.468 32.073 31.700 -0.159 0.000 0.806 103 N N 1.324 119.787 118.700 -0.395 0.000 3.277 103 N HA 0.473 5.213 4.740 0.001 0.000 0.278 103 N C -2.095 173.346 175.510 -0.115 0.000 1.544 103 N CA -0.425 52.456 53.050 -0.281 0.000 0.869 103 N CB 1.540 39.797 38.487 -0.383 0.000 1.584 103 N HN -0.027 nan 8.380 nan 0.000 0.564 104 V N 1.614 121.569 119.914 0.070 0.000 2.612 104 V HA 0.440 4.560 4.120 0.001 0.000 0.301 104 V C -0.156 175.943 176.094 0.007 0.000 1.059 104 V CA -0.722 61.623 62.300 0.075 0.000 0.886 104 V CB 1.713 33.543 31.823 0.012 0.000 1.007 104 V HN 0.498 nan 8.190 nan 0.000 0.426 105 L N 5.614 126.635 121.223 -0.337 0.000 2.360 105 L HA 0.465 4.806 4.340 0.001 0.000 0.276 105 L C -0.472 176.314 176.870 -0.140 0.000 1.121 105 L CA 0.031 54.512 54.840 -0.599 0.000 0.845 105 L CB 0.833 42.086 42.059 -1.344 0.000 1.143 105 L HN 0.523 nan 8.230 nan 0.000 0.452 106 I N 3.088 123.685 120.570 0.046 0.000 2.354 106 I HA 0.183 4.353 4.170 0.001 0.000 0.292 106 I C -0.136 176.065 176.117 0.140 0.000 0.989 106 I CA -0.366 60.925 61.300 -0.015 0.000 1.188 106 I CB 1.820 39.611 38.000 -0.349 0.000 1.342 106 I HN 0.535 nan 8.210 nan 0.000 0.457 107 c N 7.704 126.344 118.600 0.067 0.000 2.246 107 c HA 0.464 5.035 4.570 0.001 0.000 0.329 107 c C -0.187 173.781 174.090 -0.203 0.000 1.221 107 c CA -0.599 55.666 56.329 -0.107 0.000 1.697 107 c CB -1.252 40.928 42.510 -0.549 0.000 2.312 107 c HN 0.517 nan 8.230 nan 0.000 0.509 108 F N 6.998 126.860 119.950 -0.146 0.000 2.375 108 F HA 0.452 4.979 4.527 0.001 0.000 0.362 108 F C 0.466 176.090 175.800 -0.294 0.000 1.129 108 F CA -0.782 57.041 58.000 -0.295 0.000 1.154 108 F CB 0.201 39.099 39.000 -0.170 0.000 1.205 108 F HN 0.341 nan 8.300 nan 0.000 0.513 109 I N 3.450 123.899 120.570 -0.201 0.000 2.291 109 I HA 0.246 4.416 4.170 0.001 0.000 0.290 109 I C -0.342 175.787 176.117 0.020 0.000 1.050 109 I CA -0.040 61.149 61.300 -0.186 0.000 1.245 109 I CB 0.556 38.347 38.000 -0.349 0.000 1.405 109 I HN 0.436 nan 8.210 nan 0.000 0.478 110 D N 5.501 125.940 120.400 0.066 0.000 2.527 110 D HA 0.384 5.025 4.640 0.001 0.000 0.233 110 D C -0.450 175.969 176.300 0.198 0.000 1.063 110 D CA -0.624 53.455 54.000 0.132 0.000 0.880 110 D CB 1.311 42.125 40.800 0.023 0.000 1.457 110 D HN 0.351 nan 8.370 nan 0.000 0.475 111 K N 1.001 121.479 120.400 0.130 0.000 3.125 111 K HA -0.187 4.133 4.320 0.001 0.000 0.268 111 K C -0.767 175.911 176.600 0.129 0.000 1.078 111 K CA 0.571 56.891 56.287 0.055 0.000 0.775 111 K CB -1.923 30.588 32.500 0.018 0.000 1.253 111 K HN 0.403 nan 8.250 nan 0.000 0.486 112 F N -2.417 117.514 119.950 -0.032 0.000 2.611 112 F HA 0.851 5.378 4.527 0.001 0.000 0.324 112 F C -0.133 175.738 175.800 0.118 0.000 1.061 112 F CA -0.958 56.993 58.000 -0.082 0.000 0.954 112 F CB 2.385 41.164 39.000 -0.368 0.000 1.301 112 F HN -0.161 nan 8.300 nan 0.000 0.482 113 T N 2.127 116.847 114.554 0.275 0.000 2.957 113 T HA 0.443 4.794 4.350 0.001 0.000 0.336 113 T C -3.155 171.792 174.700 0.410 0.000 1.462 113 T CA -1.265 60.985 62.100 0.249 0.000 1.073 113 T CB 2.032 71.018 68.868 0.197 0.000 1.319 113 T HN 0.626 nan 8.240 nan 0.000 0.485 114 P HA 0.316 nan 4.420 nan 0.000 0.274 114 P C -2.689 174.453 177.300 -0.264 0.000 1.246 114 P CA -1.495 61.570 63.100 -0.058 0.000 0.795 114 P CB -0.211 31.476 31.700 -0.021 0.000 1.006 115 P HA 0.104 nan 4.420 nan 0.000 0.230 115 P C -0.730 175.701 177.300 -1.448 0.000 1.791 115 P CA 0.216 62.294 63.100 -1.704 0.000 1.020 115 P CB -0.301 29.663 31.700 -2.893 0.000 1.977 116 V N 2.079 121.700 119.914 -0.488 0.000 2.623 116 V HA 0.475 4.596 4.120 0.001 0.000 0.304 116 V C -0.230 175.789 176.094 -0.125 0.000 1.054 116 V CA -0.834 61.263 62.300 -0.339 0.000 0.882 116 V CB 2.872 34.378 31.823 -0.529 0.000 1.002 116 V HN 0.067 nan 8.190 nan 0.000 0.424 117 V N 4.262 124.208 119.914 0.053 0.000 2.969 117 V HA 0.611 4.731 4.120 0.001 0.000 0.304 117 V C -1.420 174.581 176.094 -0.155 0.000 1.192 117 V CA -0.534 61.689 62.300 -0.127 0.000 0.962 117 V CB 2.832 34.536 31.823 -0.198 0.000 1.045 117 V HN 0.914 nan 8.190 nan 0.000 0.428 118 N N 3.552 122.104 118.700 -0.246 0.000 2.417 118 N HA 0.642 5.383 4.740 0.001 0.000 0.274 118 N C -1.064 174.261 175.510 -0.308 0.000 0.987 118 N CA -0.196 52.727 53.050 -0.212 0.000 0.912 118 N CB 2.094 40.481 38.487 -0.167 0.000 1.177 118 N HN 0.401 nan 8.380 nan 0.000 0.490 119 V N 1.627 121.298 119.914 -0.405 0.000 2.487 119 V HA 0.506 4.627 4.120 0.001 0.000 0.298 119 V C 0.061 175.871 176.094 -0.473 0.000 1.028 119 V CA -0.402 61.523 62.300 -0.626 0.000 0.860 119 V CB 1.999 33.057 31.823 -1.275 0.000 0.991 119 V HN 0.569 nan 8.190 nan 0.000 0.427 120 T N 3.836 118.148 114.554 -0.403 0.000 2.876 120 T HA 0.535 4.886 4.350 0.001 0.000 0.289 120 T C -1.192 173.379 174.700 -0.215 0.000 1.014 120 T CA -0.326 61.655 62.100 -0.199 0.000 0.986 120 T CB 1.121 69.936 68.868 -0.089 0.000 1.021 120 T HN 0.560 nan 8.240 nan 0.000 0.458 121 W N 3.009 124.297 121.300 -0.020 0.000 2.496 121 W HA 0.721 5.381 4.660 0.001 0.000 0.327 121 W C -0.656 175.894 176.519 0.052 0.000 1.086 121 W CA -0.862 56.495 57.345 0.020 0.000 1.222 121 W CB 0.923 30.407 29.460 0.040 0.000 1.304 121 W HN 0.256 nan 8.180 nan 0.000 0.547 122 L N 3.357 124.820 121.223 0.400 0.000 2.381 122 L HA 0.526 4.867 4.340 0.001 0.000 0.274 122 L C -0.122 176.866 176.870 0.197 0.000 0.988 122 L CA -1.112 53.867 54.840 0.231 0.000 0.824 122 L CB 1.809 43.957 42.059 0.148 0.000 1.263 122 L HN 0.381 nan 8.230 nan 0.000 0.410 123 R N 3.986 124.525 120.500 0.066 0.000 2.229 123 R HA 0.286 4.626 4.340 0.001 0.000 0.332 123 R C -0.303 175.911 176.300 -0.144 0.000 0.989 123 R CA -0.345 55.617 56.100 -0.230 0.000 0.842 123 R CB 0.555 30.762 30.300 -0.155 0.000 1.119 123 R HN 0.744 nan 8.270 nan 0.000 0.456 124 N N 3.274 121.872 118.700 -0.170 0.000 2.735 124 N HA -0.206 4.535 4.740 0.001 0.000 0.248 124 N C 0.604 176.110 175.510 -0.007 0.000 1.083 124 N CA 1.496 54.508 53.050 -0.064 0.000 0.703 124 N CB -1.190 37.258 38.487 -0.066 0.000 1.005 124 N HN 1.084 nan 8.380 nan 0.000 0.550 125 G N -1.321 107.492 108.800 0.022 0.000 2.184 125 G HA2 -0.367 3.593 3.960 0.001 0.000 0.264 125 G HA3 -0.367 3.593 3.960 0.001 0.000 0.264 125 G C -0.056 174.868 174.900 0.040 0.000 0.975 125 G CA 1.054 46.177 45.100 0.040 0.000 0.642 125 G HN 0.563 nan 8.290 nan 0.000 0.536 126 K N 0.882 121.305 120.400 0.038 0.000 2.182 126 K HA 0.496 4.816 4.320 0.001 0.000 0.262 126 K C -2.804 173.839 176.600 0.073 0.000 0.957 126 K CA -2.235 54.080 56.287 0.046 0.000 0.842 126 K CB 2.164 34.685 32.500 0.034 0.000 1.099 126 K HN -0.063 nan 8.250 nan 0.000 0.438 127 P HA -0.040 nan 4.420 nan 0.000 0.266 127 P C -0.862 176.509 177.300 0.119 0.000 1.193 127 P CA -0.077 63.086 63.100 0.104 0.000 0.770 127 P CB 0.510 32.257 31.700 0.078 0.000 0.836 128 V N 2.462 122.476 119.914 0.167 0.000 2.569 128 V HA 0.302 4.422 4.120 0.001 0.000 0.301 128 V C 0.789 176.979 176.094 0.159 0.000 1.044 128 V CA -0.100 62.289 62.300 0.148 0.000 0.874 128 V CB 1.834 33.752 31.823 0.159 0.000 1.002 128 V HN 0.703 nan 8.190 nan 0.000 0.424 129 T N -0.879 113.744 114.554 0.116 0.000 3.043 129 T HA 0.091 4.442 4.350 0.001 0.000 0.272 129 T C 0.558 175.306 174.700 0.081 0.000 0.990 129 T CA 0.005 62.178 62.100 0.121 0.000 0.897 129 T CB 0.075 69.010 68.868 0.113 0.000 1.111 129 T HN 0.525 nan 8.240 nan 0.000 0.529 130 T N 2.465 117.052 114.554 0.056 0.000 2.784 130 T HA 0.459 4.810 4.350 0.001 0.000 0.291 130 T C 1.496 176.205 174.700 0.015 0.000 0.942 130 T CA 0.626 62.747 62.100 0.035 0.000 1.161 130 T CB 0.178 69.064 68.868 0.029 0.000 0.885 130 T HN 0.848 nan 8.240 nan 0.000 0.534 131 G N 2.546 111.358 108.800 0.020 0.000 2.148 131 G HA2 -0.245 3.715 3.960 0.001 0.000 0.254 131 G HA3 -0.245 3.715 3.960 0.001 0.000 0.254 131 G C 0.316 175.229 174.900 0.022 0.000 0.981 131 G CA -0.054 45.050 45.100 0.007 0.000 0.670 131 G HN 0.757 nan 8.290 nan 0.000 0.528 132 V N 1.258 121.206 119.914 0.056 0.000 2.740 132 V HA 0.575 4.696 4.120 0.001 0.000 0.303 132 V C 0.941 177.119 176.094 0.139 0.000 1.054 132 V CA 0.950 63.322 62.300 0.120 0.000 1.106 132 V CB 1.513 33.452 31.823 0.193 0.000 0.957 132 V HN 1.338 nan 8.190 nan 0.000 0.486 133 S N 4.191 120.010 115.700 0.198 0.000 2.671 133 S HA 0.860 5.331 4.470 0.001 0.000 0.277 133 S C -1.095 173.587 174.600 0.137 0.000 1.165 133 S CA -0.765 57.532 58.200 0.162 0.000 0.822 133 S CB 2.514 65.790 63.200 0.126 0.000 1.150 133 S HN 0.909 nan 8.310 nan 0.000 0.479 134 E N -0.456 119.754 120.200 0.017 0.000 2.390 134 E HA 0.521 4.872 4.350 0.001 0.000 0.280 134 E C -0.674 175.886 176.600 -0.066 0.000 0.992 134 E CA -1.051 55.184 56.400 -0.274 0.000 0.790 134 E CB 1.223 30.390 29.700 -0.887 0.000 1.248 134 E HN 0.795 nan 8.360 nan 0.000 0.447 135 T N -1.121 113.419 114.554 -0.023 0.000 2.726 135 T HA 0.413 4.764 4.350 0.001 0.000 0.294 135 T C 1.084 175.669 174.700 -0.191 0.000 1.013 135 T CA -0.175 61.932 62.100 0.012 0.000 0.996 135 T CB 0.792 69.774 68.868 0.189 0.000 1.016 135 T HN 0.728 nan 8.240 nan 0.000 0.529 136 V N -1.622 118.173 119.914 -0.199 0.000 3.596 136 V HA 0.526 4.646 4.120 0.001 0.000 0.288 136 V C 0.156 176.140 176.094 -0.182 0.000 1.021 136 V CA -1.325 60.816 62.300 -0.265 0.000 1.020 136 V CB -0.551 31.108 31.823 -0.273 0.000 1.243 136 V HN 0.731 nan 8.190 nan 0.000 0.433 137 F N 1.379 121.414 119.950 0.141 0.000 2.504 137 F HA 0.503 5.031 4.527 0.001 0.000 0.369 137 F C 0.394 176.376 175.800 0.303 0.000 1.082 137 F CA 0.125 58.258 58.000 0.222 0.000 1.216 137 F CB 0.033 39.095 39.000 0.102 0.000 1.108 137 F HN 0.262 nan 8.300 nan 0.000 0.554 138 L N 5.995 127.449 121.223 0.385 0.000 2.325 138 L HA 0.497 4.838 4.340 0.001 0.000 0.278 138 L C -2.190 174.761 176.870 0.135 0.000 1.023 138 L CA -2.302 52.685 54.840 0.245 0.000 0.811 138 L CB 1.775 43.962 42.059 0.214 0.000 1.249 138 L HN 0.344 nan 8.230 nan 0.000 0.431 139 P HA 0.245 nan 4.420 nan 0.000 0.274 139 P C -1.164 175.986 177.300 -0.251 0.000 1.231 139 P CA -0.362 62.568 63.100 -0.282 0.000 0.790 139 P CB 1.082 32.669 31.700 -0.188 0.000 0.951 140 R N 0.031 120.311 120.500 -0.366 0.000 2.892 140 R HA 0.461 4.801 4.340 0.001 0.000 0.265 140 R C 1.718 177.853 176.300 -0.276 0.000 1.025 140 R CA -0.553 55.393 56.100 -0.257 0.000 0.982 140 R CB 0.439 30.594 30.300 -0.242 0.000 1.185 140 R HN 0.403 nan 8.270 nan 0.000 0.484 141 E N 1.048 121.111 120.200 -0.228 0.000 2.110 141 E HA -0.185 4.166 4.350 0.001 0.000 0.193 141 E C 0.821 177.152 176.600 -0.448 0.000 0.988 141 E CA 1.889 58.139 56.400 -0.249 0.000 0.804 141 E CB -0.709 28.883 29.700 -0.179 0.000 0.745 141 E HN 0.779 nan 8.360 nan 0.000 0.458 142 D N -1.213 118.915 120.400 -0.452 0.000 2.344 142 D HA -0.050 4.591 4.640 0.001 0.000 0.242 142 D C 0.182 176.023 176.300 -0.765 0.000 1.159 142 D CA 0.345 53.954 54.000 -0.652 0.000 0.859 142 D CB -0.521 40.088 40.800 -0.319 0.000 0.925 142 D HN 0.620 nan 8.370 nan 0.000 0.510 143 H N -2.417 116.528 119.070 -0.208 0.000 3.863 143 H HA -0.171 4.385 4.556 0.001 0.000 0.160 143 H C 0.248 175.318 175.328 -0.430 0.000 0.870 143 H CA 0.877 56.765 56.048 -0.266 0.000 1.247 143 H CB -1.944 27.731 29.762 -0.145 0.000 0.921 143 H HN 0.308 nan 8.280 nan 0.000 0.421 144 L N -0.126 120.879 121.223 -0.365 0.000 2.543 144 L HA 0.512 4.853 4.340 0.001 0.000 0.231 144 L C 0.770 177.172 176.870 -0.779 0.000 1.194 144 L CA -0.387 54.227 54.840 -0.376 0.000 0.823 144 L CB 0.290 42.247 42.059 -0.169 0.000 1.374 144 L HN -0.146 nan 8.230 nan 0.000 0.507 145 F N -1.101 118.561 119.950 -0.480 0.000 2.618 145 F HA 0.700 5.228 4.527 0.001 0.000 0.332 145 F C -0.033 175.495 175.800 -0.452 0.000 1.061 145 F CA -0.753 56.910 58.000 -0.561 0.000 0.974 145 F CB 1.769 40.253 39.000 -0.859 0.000 1.310 145 F HN 0.234 nan 8.300 nan 0.000 0.491 146 R N 1.501 122.022 120.500 0.036 0.000 2.668 146 R HA 0.616 4.956 4.340 0.001 0.000 0.272 146 R C -1.914 174.486 176.300 0.167 0.000 1.019 146 R CA -0.835 55.325 56.100 0.100 0.000 0.894 146 R CB 2.348 32.657 30.300 0.017 0.000 1.228 146 R HN 0.770 nan 8.270 nan 0.000 0.460 147 K N 2.803 123.229 120.400 0.044 0.000 2.532 147 K HA 0.476 4.797 4.320 0.001 0.000 0.265 147 K C -1.912 174.455 176.600 -0.388 0.000 0.948 147 K CA -0.514 55.735 56.287 -0.063 0.000 0.842 147 K CB 1.346 33.852 32.500 0.011 0.000 1.392 147 K HN 0.309 nan 8.250 nan 0.000 0.436 148 F N 1.605 121.449 119.950 -0.177 0.000 2.540 148 F HA 0.415 4.942 4.527 0.001 0.000 0.317 148 F C -0.269 175.186 175.800 -0.575 0.000 1.104 148 F CA -0.571 57.168 58.000 -0.435 0.000 0.913 148 F CB 1.812 40.466 39.000 -0.576 0.000 1.170 148 F HN 0.512 nan 8.300 nan 0.000 0.450 149 H N 1.151 119.933 119.070 -0.481 0.000 2.529 149 H HA 0.570 5.126 4.556 0.001 0.000 0.348 149 H C -1.466 173.637 175.328 -0.375 0.000 1.152 149 H CA -0.898 54.952 56.048 -0.330 0.000 1.202 149 H CB 1.499 31.122 29.762 -0.231 0.000 1.562 149 H HN 0.480 nan 8.280 nan 0.000 0.515 150 Y N 1.452 121.991 120.300 0.398 0.000 2.391 150 Y HA 0.379 4.929 4.550 0.001 0.000 0.341 150 Y C -1.027 174.867 175.900 -0.011 0.000 0.965 150 Y CA -1.000 57.201 58.100 0.168 0.000 1.067 150 Y CB 1.772 40.236 38.460 0.006 0.000 1.199 150 Y HN 0.341 nan 8.280 nan 0.000 0.450 151 L N 6.544 127.571 121.223 -0.327 0.000 2.388 151 L HA 0.632 4.973 4.340 0.001 0.000 0.267 151 L C -2.936 173.705 176.870 -0.383 0.000 0.995 151 L CA -2.508 51.886 54.840 -0.743 0.000 0.864 151 L CB 1.377 42.294 42.059 -1.903 0.000 1.216 151 L HN 0.273 nan 8.230 nan 0.000 0.430 152 P HA 0.275 nan 4.420 nan 0.000 0.267 152 P C -1.360 175.953 177.300 0.021 0.000 1.205 152 P CA 0.371 63.440 63.100 -0.052 0.000 0.765 152 P CB 0.292 31.954 31.700 -0.062 0.000 0.828 153 F N 2.249 122.034 119.950 -0.274 0.000 2.741 153 F HA 0.645 5.173 4.527 0.001 0.000 0.313 153 F C -2.438 173.270 175.800 -0.152 0.000 1.153 153 F CA -1.693 56.164 58.000 -0.238 0.000 0.931 153 F CB 0.705 39.417 39.000 -0.479 0.000 1.335 153 F HN 0.034 nan 8.300 nan 0.000 0.460 154 L N 4.374 125.424 121.223 -0.287 0.000 2.295 154 L HA 0.670 5.011 4.340 0.001 0.000 0.281 154 L C -2.510 174.189 176.870 -0.285 0.000 1.018 154 L CA -2.239 52.383 54.840 -0.362 0.000 0.841 154 L CB 0.999 42.982 42.059 -0.126 0.000 1.218 154 L HN 0.425 nan 8.230 nan 0.000 0.424 155 P HA 0.189 nan 4.420 nan 0.000 0.268 155 P C -0.997 176.317 177.300 0.022 0.000 1.208 155 P CA -0.092 62.973 63.100 -0.058 0.000 0.777 155 P CB 1.063 32.721 31.700 -0.070 0.000 0.875 156 S N -0.205 115.575 115.700 0.135 0.000 2.579 156 S HA 0.238 4.708 4.470 0.001 0.000 0.290 156 S C 0.699 175.344 174.600 0.075 0.000 1.123 156 S CA -0.175 58.049 58.200 0.039 0.000 0.894 156 S CB 0.078 63.343 63.200 0.109 0.000 1.095 156 S HN 0.512 nan 8.310 nan 0.000 0.450 157 T N 0.996 115.535 114.554 -0.026 0.000 3.155 157 T HA 0.093 4.444 4.350 0.001 0.000 0.264 157 T C 0.844 175.611 174.700 0.112 0.000 1.160 157 T CA 0.864 63.020 62.100 0.094 0.000 1.075 157 T CB -0.169 68.738 68.868 0.064 0.000 0.921 157 T HN 0.527 nan 8.240 nan 0.000 0.533 158 E N 0.947 121.202 120.200 0.092 0.000 2.364 158 E HA 0.171 4.522 4.350 0.001 0.000 0.196 158 E C -0.073 176.563 176.600 0.060 0.000 0.990 158 E CA 0.263 56.703 56.400 0.066 0.000 0.886 158 E CB 0.233 29.961 29.700 0.046 0.000 0.866 158 E HN 0.605 nan 8.360 nan 0.000 0.493 159 D N 0.455 120.910 120.400 0.092 0.000 2.228 159 D HA 0.322 4.962 4.640 0.001 0.000 0.247 159 D C -0.003 176.298 176.300 0.001 0.000 0.995 159 D CA -0.579 53.419 54.000 -0.004 0.000 0.903 159 D CB 2.638 43.433 40.800 -0.008 0.000 1.205 159 D HN -0.174 nan 8.370 nan 0.000 0.459 160 V N -1.058 118.760 119.914 -0.159 0.000 2.914 160 V HA 0.712 4.832 4.120 0.001 0.000 0.314 160 V C -1.469 174.448 176.094 -0.296 0.000 1.084 160 V CA -0.647 61.608 62.300 -0.076 0.000 0.963 160 V CB 1.516 33.418 31.823 0.131 0.000 1.025 160 V HN 0.439 nan 8.190 nan 0.000 0.432 161 Y N 0.298 120.613 120.300 0.025 0.000 2.570 161 Y HA 0.773 5.324 4.550 0.001 0.000 0.345 161 Y C -0.296 175.663 175.900 0.098 0.000 1.014 161 Y CA -0.716 57.447 58.100 0.105 0.000 1.063 161 Y CB 2.398 40.917 38.460 0.099 0.000 1.272 161 Y HN 0.730 nan 8.280 nan 0.000 0.477 162 D N 0.541 121.165 120.400 0.373 0.000 2.934 162 D HA 0.189 4.830 4.640 0.001 0.000 0.230 162 D C -1.479 174.977 176.300 0.259 0.000 1.204 162 D CA -0.347 53.825 54.000 0.286 0.000 0.873 162 D CB 2.655 43.580 40.800 0.209 0.000 1.645 162 D HN 0.504 nan 8.370 nan 0.000 0.502 163 c N 2.469 121.082 118.600 0.022 0.000 2.415 163 c HA 0.412 4.983 4.570 0.001 0.000 0.369 163 c C 0.366 174.292 174.090 -0.273 0.000 1.279 163 c CA -0.352 55.699 56.329 -0.463 0.000 1.886 163 c CB -0.456 41.642 42.510 -0.686 0.000 2.468 163 c HN 0.495 nan 8.230 nan 0.000 0.553 164 R N 5.022 125.344 120.500 -0.297 0.000 2.360 164 R HA 0.675 5.016 4.340 0.001 0.000 0.318 164 R C -1.730 174.400 176.300 -0.283 0.000 0.950 164 R CA -0.346 55.632 56.100 -0.203 0.000 0.837 164 R CB 1.237 31.467 30.300 -0.116 0.000 1.165 164 R HN 0.649 nan 8.270 nan 0.000 0.458 165 V N 2.912 122.671 119.914 -0.258 0.000 2.487 165 V HA 0.290 4.410 4.120 0.001 0.000 0.298 165 V C -0.592 175.369 176.094 -0.221 0.000 1.028 165 V CA -0.810 61.307 62.300 -0.304 0.000 0.860 165 V CB 1.913 33.532 31.823 -0.340 0.000 0.991 165 V HN 0.684 nan 8.190 nan 0.000 0.427 166 E N 3.373 123.436 120.200 -0.228 0.000 2.158 166 E HA 0.541 4.892 4.350 0.001 0.000 0.271 166 E C -0.885 175.570 176.600 -0.243 0.000 0.911 166 E CA -0.656 55.630 56.400 -0.190 0.000 0.767 166 E CB 2.391 31.990 29.700 -0.168 0.000 1.120 166 E HN 0.770 nan 8.360 nan 0.000 0.405 167 H N 1.175 120.041 119.070 -0.339 0.000 2.961 167 H HA 0.169 4.726 4.556 0.001 0.000 0.371 167 H C -0.029 175.143 175.328 -0.260 0.000 1.190 167 H CA -0.709 55.081 56.048 -0.431 0.000 1.138 167 H CB 1.157 30.725 29.762 -0.324 0.000 1.816 167 H HN 0.587 nan 8.280 nan 0.000 0.551 168 W N 2.054 123.048 121.300 -0.510 0.000 2.392 168 W HA -0.036 4.624 4.660 0.001 0.000 0.279 168 W C 1.910 178.370 176.519 -0.099 0.000 1.225 168 W CA 1.194 58.369 57.345 -0.283 0.000 1.233 168 W CB -1.053 28.221 29.460 -0.311 0.000 1.122 168 W HN 0.766 nan 8.180 nan 0.000 0.561 169 G N -0.062 108.909 108.800 0.285 0.000 2.776 169 G HA2 0.047 4.008 3.960 0.001 0.000 0.209 169 G HA3 0.047 4.008 3.960 0.001 0.000 0.209 169 G C 0.161 175.180 174.900 0.198 0.000 1.145 169 G CA 0.160 45.448 45.100 0.313 0.000 0.791 169 G HN -0.077 nan 8.290 nan 0.000 0.530 170 L N 0.798 122.123 121.223 0.169 0.000 2.298 170 L HA 0.464 4.805 4.340 0.001 0.000 0.284 170 L C 1.177 178.085 176.870 0.065 0.000 1.013 170 L CA -0.147 54.744 54.840 0.085 0.000 0.824 170 L CB 1.016 43.105 42.059 0.049 0.000 1.221 170 L HN 0.272 nan 8.230 nan 0.000 0.418 171 D N 3.008 123.436 120.400 0.046 0.000 2.190 171 D HA -0.121 4.519 4.640 0.001 0.000 0.200 171 D C 0.463 176.778 176.300 0.026 0.000 0.992 171 D CA 2.016 56.037 54.000 0.035 0.000 0.854 171 D CB 0.012 40.825 40.800 0.023 0.000 0.936 171 D HN 0.707 nan 8.370 nan 0.000 0.462 172 E N -2.008 118.200 120.200 0.014 0.000 2.430 172 E HA 0.509 4.860 4.350 0.001 0.000 0.279 172 E C -3.191 173.399 176.600 -0.016 0.000 1.003 172 E CA -2.141 54.261 56.400 0.002 0.000 0.801 172 E CB 1.161 30.860 29.700 -0.002 0.000 1.313 172 E HN -0.079 nan 8.360 nan 0.000 0.459 173 P HA -0.022 nan 4.420 nan 0.000 0.262 173 P C -0.979 176.288 177.300 -0.054 0.000 1.182 173 P CA -0.259 62.809 63.100 -0.052 0.000 0.761 173 P CB 0.219 31.889 31.700 -0.050 0.000 0.795 174 L N 5.253 126.428 121.223 -0.080 0.000 2.264 174 L HA 0.297 4.637 4.340 0.001 0.000 0.289 174 L C -0.990 175.832 176.870 -0.081 0.000 1.044 174 L CA -0.106 54.689 54.840 -0.075 0.000 0.807 174 L CB -0.063 41.939 42.059 -0.096 0.000 1.192 174 L HN 0.249 nan 8.230 nan 0.000 0.425 175 L N 5.155 126.353 121.223 -0.042 0.000 2.264 175 L HA 0.389 4.730 4.340 0.001 0.000 0.289 175 L C -0.208 176.671 176.870 0.015 0.000 1.044 175 L CA -0.668 54.164 54.840 -0.014 0.000 0.807 175 L CB 1.089 43.160 42.059 0.020 0.000 1.192 175 L HN 0.597 nan 8.230 nan 0.000 0.425 176 K N 2.455 122.864 120.400 0.015 0.000 2.316 176 K HA 0.273 4.594 4.320 0.001 0.000 0.267 176 K C -0.711 175.996 176.600 0.178 0.000 1.025 176 K CA -0.491 55.838 56.287 0.070 0.000 0.896 176 K CB 0.564 33.074 32.500 0.016 0.000 1.124 176 K HN 0.339 nan 8.250 nan 0.000 0.451 177 H N 2.094 121.231 119.070 0.111 0.000 2.487 177 H HA 0.456 5.013 4.556 0.001 0.000 0.333 177 H C -1.529 173.951 175.328 0.253 0.000 1.114 177 H CA -0.151 55.991 56.048 0.157 0.000 1.310 177 H CB 0.600 30.407 29.762 0.075 0.000 1.462 177 H HN 0.640 nan 8.280 nan 0.000 0.516 178 W N 5.950 127.000 121.300 -0.416 0.000 2.781 178 W HA 0.332 4.993 4.660 0.001 0.000 0.333 178 W C -1.490 174.832 176.519 -0.328 0.000 1.047 178 W CA -0.511 56.697 57.345 -0.228 0.000 1.236 178 W CB 1.107 30.542 29.460 -0.042 0.000 1.394 178 W HN 0.782 nan 8.180 nan 0.000 0.466 179 E N 4.491 124.020 120.200 -1.119 0.000 2.429 179 E HA 0.406 4.756 4.350 0.001 0.000 0.276 179 E C -1.654 174.119 176.600 -1.378 0.000 0.953 179 E CA -1.186 54.644 56.400 -0.950 0.000 0.787 179 E CB 2.060 31.601 29.700 -0.264 0.000 1.307 179 E HN 0.321 nan 8.360 nan 0.000 0.458 180 F N 1.951 121.363 119.950 -0.896 0.000 2.495 180 F HA 0.240 4.768 4.527 0.001 0.000 0.365 180 F C -0.365 175.293 175.800 -0.237 0.000 1.090 180 F CA 0.422 58.177 58.000 -0.409 0.000 1.235 180 F CB 0.615 39.624 39.000 0.016 0.000 1.119 180 F HN 0.482 nan 8.300 nan 0.000 0.562 181 D N 3.399 123.176 120.400 -1.037 0.000 0.000 181 D HA 0.873 5.513 4.640 0.001 0.000 0.000 181 D C -0.830 175.098 176.300 -0.620 0.000 0.000 181 D CA 0.083 53.704 54.000 -0.631 0.000 0.000 181 D CB 1.700 42.254 40.800 -0.410 0.000 0.000 181 D HN 0.844 nan 8.370 nan 0.000 0.000 182 A N 0.000 nan 122.820 nan 0.000 2.254 182 A HA 0.000 4.321 4.320 0.001 0.000 0.244 182 A CA 0.000 nan 52.037 nan 0.000 0.836 182 A CB 0.000 19.001 19.000 0.001 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486