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 1h15_1_D 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 0.000 176.569 176.600 -0.051 0.000 1.382 3 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 4 E N -0.083 120.083 120.200 -0.057 0.000 2.502 4 E HA 0.307 4.657 4.350 0.000 0.000 0.206 4 E C -0.206 176.247 176.600 -0.246 0.000 0.821 4 E CA 0.432 56.746 56.400 -0.143 0.000 1.354 4 E CB 1.280 30.922 29.700 -0.096 0.000 1.336 4 E HN 0.449 nan 8.360 nan 0.000 0.675 5 H N -0.713 118.346 119.070 -0.019 0.000 3.123 5 H HA 0.432 4.988 4.556 0.000 0.000 0.346 5 H C -1.523 173.767 175.328 -0.063 0.000 1.138 5 H CA -0.616 55.397 56.048 -0.059 0.000 1.273 5 H CB 2.240 32.042 29.762 0.067 0.000 1.926 5 H HN -0.229 nan 8.280 nan 0.000 0.524 6 V N 4.752 124.653 119.914 -0.021 0.000 2.686 6 V HA 0.416 4.536 4.120 0.000 0.000 0.306 6 V C -0.419 175.649 176.094 -0.043 0.000 1.065 6 V CA -0.638 61.649 62.300 -0.022 0.000 0.894 6 V CB 1.986 33.785 31.823 -0.039 0.000 1.004 6 V HN 0.520 nan 8.190 nan 0.000 0.424 7 I N 5.186 125.798 120.570 0.070 0.000 2.378 7 I HA 0.588 4.758 4.170 0.000 0.000 0.291 7 I C -0.779 175.355 176.117 0.029 0.000 0.992 7 I CA -0.449 60.936 61.300 0.142 0.000 1.154 7 I CB 1.741 39.899 38.000 0.263 0.000 1.315 7 I HN 0.405 nan 8.210 nan 0.000 0.448 8 I N 5.347 125.889 120.570 -0.047 0.000 2.498 8 I HA 0.291 4.461 4.170 0.000 0.000 0.290 8 I C -0.373 175.453 176.117 -0.484 0.000 1.032 8 I CA -0.621 60.565 61.300 -0.190 0.000 1.073 8 I CB 2.075 39.998 38.000 -0.130 0.000 1.251 8 I HN 0.604 nan 8.210 nan 0.000 0.426 9 Q N 5.404 124.794 119.800 -0.684 0.000 2.390 9 Q HA 0.630 4.970 4.340 0.000 0.000 0.249 9 Q C -1.057 174.541 176.000 -0.669 0.000 0.996 9 Q CA -0.521 54.584 55.803 -1.163 0.000 0.899 9 Q CB 1.362 29.486 28.738 -1.024 0.000 1.216 9 Q HN 0.808 nan 8.270 nan 0.000 0.465 10 A N 4.837 127.296 122.820 -0.602 0.000 2.331 10 A HA 0.611 4.931 4.320 0.000 0.000 0.320 10 A C -0.987 176.395 177.584 -0.336 0.000 1.138 10 A CA -0.608 51.231 52.037 -0.328 0.000 0.790 10 A CB 0.940 19.856 19.000 -0.139 0.000 1.206 10 A HN 0.854 nan 8.150 nan 0.000 0.470 11 E N 0.894 120.983 120.200 -0.186 0.000 2.408 11 E HA 0.797 5.147 4.350 0.000 0.000 0.275 11 E C -1.383 175.300 176.600 0.139 0.000 0.935 11 E CA -0.732 55.601 56.400 -0.111 0.000 0.775 11 E CB 2.043 31.637 29.700 -0.178 0.000 1.277 11 E HN 1.017 nan 8.360 nan 0.000 0.455 12 F N -0.625 119.365 119.950 0.066 0.000 2.665 12 F HA 0.624 5.151 4.527 0.000 0.000 0.308 12 F C -2.385 173.499 175.800 0.140 0.000 1.112 12 F CA -1.187 56.872 58.000 0.098 0.000 0.972 12 F CB 1.198 40.245 39.000 0.079 0.000 1.295 12 F HN 0.536 nan 8.300 nan 0.000 0.440 13 Y N 3.600 124.111 120.300 0.352 0.000 2.376 13 Y HA 0.731 5.281 4.550 0.000 0.000 0.340 13 Y C -1.705 174.380 175.900 0.307 0.000 0.965 13 Y CA -1.296 56.952 58.100 0.246 0.000 1.078 13 Y CB 1.983 40.522 38.460 0.132 0.000 1.193 13 Y HN 0.904 nan 8.280 nan 0.000 0.452 14 L N 6.796 127.933 121.223 -0.144 0.000 2.301 14 L HA 0.403 4.743 4.340 0.000 0.000 0.278 14 L C 0.665 177.522 176.870 -0.023 0.000 1.022 14 L CA 0.061 54.918 54.840 0.028 0.000 0.854 14 L CB 0.285 42.395 42.059 0.086 0.000 1.226 14 L HN 0.827 nan 8.230 nan 0.000 0.429 15 N N 4.615 123.426 118.700 0.184 0.000 2.011 15 N HA -0.146 4.594 4.740 0.000 0.000 0.199 15 N C -0.964 174.618 175.510 0.120 0.000 1.047 15 N CA 2.306 55.492 53.050 0.226 0.000 0.863 15 N CB -0.639 37.956 38.487 0.179 0.000 1.056 15 N HN 0.530 nan 8.380 nan 0.000 0.427 16 P HA -0.103 nan 4.420 nan 0.000 0.218 16 P C -0.188 177.140 177.300 0.047 0.000 1.150 16 P CA 1.608 64.724 63.100 0.027 0.000 0.841 16 P CB -0.100 31.595 31.700 -0.009 0.000 0.784 17 D N -2.972 117.468 120.400 0.067 0.000 2.469 17 D HA 0.057 4.697 4.640 0.000 0.000 0.213 17 D C -0.168 176.150 176.300 0.030 0.000 1.135 17 D CA -0.156 53.887 54.000 0.071 0.000 0.834 17 D CB -0.293 40.586 40.800 0.131 0.000 1.009 17 D HN 0.044 nan 8.370 nan 0.000 0.507 18 Q N 0.489 120.289 119.800 -0.000 0.000 2.452 18 Q HA -0.167 4.173 4.340 0.000 0.000 0.318 18 Q C -0.769 175.114 176.000 -0.195 0.000 1.386 18 Q CA 0.720 56.515 55.803 -0.014 0.000 0.872 18 Q CB -1.982 26.850 28.738 0.157 0.000 1.151 18 Q HN 0.450 nan 8.270 nan 0.000 0.417 19 S N -1.659 113.786 115.700 -0.425 0.000 2.521 19 S HA 0.895 5.365 4.470 0.000 0.000 0.295 19 S C 0.141 174.474 174.600 -0.444 0.000 1.098 19 S CA -0.105 57.935 58.200 -0.267 0.000 0.999 19 S CB 2.680 65.858 63.200 -0.036 0.000 1.034 19 S HN 0.419 nan 8.310 nan 0.000 0.483 20 G N 0.469 109.070 108.800 -0.331 0.000 3.105 20 G HA2 0.765 4.725 3.960 0.000 0.000 0.277 20 G HA3 0.765 4.725 3.960 0.000 0.000 0.277 20 G C -1.511 173.041 174.900 -0.581 0.000 1.375 20 G CA -0.846 43.998 45.100 -0.426 0.000 0.962 20 G HN 0.920 nan 8.290 nan 0.000 0.541 21 E N -1.521 118.277 120.200 -0.670 0.000 2.400 21 E HA 0.451 4.801 4.350 0.000 0.000 0.285 21 E C -2.393 174.119 176.600 -0.146 0.000 1.005 21 E CA -0.699 55.440 56.400 -0.435 0.000 0.816 21 E CB 2.311 31.596 29.700 -0.691 0.000 1.220 21 E HN 0.319 nan 8.360 nan 0.000 0.426 22 F N 5.275 125.180 119.950 -0.074 0.000 2.539 22 F HA 0.657 5.184 4.527 0.000 0.000 0.318 22 F C -1.331 174.474 175.800 0.008 0.000 1.135 22 F CA -0.415 57.589 58.000 0.005 0.000 0.915 22 F CB 1.466 40.531 39.000 0.108 0.000 1.176 22 F HN 0.560 nan 8.300 nan 0.000 0.440 23 M N 4.724 124.236 119.600 -0.147 0.000 2.562 23 M HA 0.568 5.048 4.480 0.000 0.000 0.281 23 M C -2.447 173.635 176.300 -0.363 0.000 1.195 23 M CA -0.574 54.626 55.300 -0.166 0.000 0.888 23 M CB 1.554 34.139 32.600 -0.025 0.000 1.731 23 M HN 0.249 nan 8.290 nan 0.000 0.493 24 F N 1.454 120.988 119.950 -0.693 0.000 2.421 24 F HA 0.673 5.200 4.527 0.000 0.000 0.337 24 F C -0.163 175.538 175.800 -0.165 0.000 1.105 24 F CA -0.031 57.711 58.000 -0.429 0.000 1.049 24 F CB 1.270 40.002 39.000 -0.446 0.000 1.139 24 F HN 0.718 nan 8.300 nan 0.000 0.479 25 D N 3.559 123.987 120.400 0.047 0.000 2.505 25 D HA 0.192 4.832 4.640 0.000 0.000 0.249 25 D C -1.722 174.690 176.300 0.186 0.000 1.082 25 D CA -0.329 53.740 54.000 0.115 0.000 0.839 25 D CB 1.503 42.330 40.800 0.044 0.000 1.317 25 D HN 0.317 nan 8.370 nan 0.000 0.497 26 F N 3.360 123.376 119.950 0.110 0.000 2.403 26 F HA 0.253 4.780 4.527 0.000 0.000 0.355 26 F C -0.149 175.709 175.800 0.097 0.000 1.119 26 F CA -0.725 57.331 58.000 0.094 0.000 1.007 26 F CB 0.542 39.589 39.000 0.079 0.000 1.194 26 F HN 0.290 nan 8.300 nan 0.000 0.443 27 D N 4.900 124.930 120.400 -0.617 0.000 2.692 27 D HA -0.137 4.503 4.640 0.000 0.000 0.233 27 D C 1.158 177.382 176.300 -0.126 0.000 1.172 27 D CA 1.965 55.705 54.000 -0.434 0.000 0.636 27 D CB -0.959 39.444 40.800 -0.662 0.000 1.028 27 D HN 1.188 nan 8.370 nan 0.000 0.419 28 G N -1.107 107.675 108.800 -0.030 0.000 2.336 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 28 G C 0.050 175.027 174.900 0.128 0.000 1.053 28 G CA 0.222 45.358 45.100 0.061 0.000 0.625 28 G HN 0.488 nan 8.290 nan 0.000 0.511 29 D N 1.090 121.584 120.400 0.157 0.000 2.229 29 D HA 0.427 5.067 4.640 0.000 0.000 0.249 29 D C 0.082 176.527 176.300 0.242 0.000 1.027 29 D CA -0.326 53.795 54.000 0.202 0.000 0.923 29 D CB 1.472 42.411 40.800 0.232 0.000 1.174 29 D HN 0.441 nan 8.370 nan 0.000 0.443 30 E N 1.535 121.872 120.200 0.228 0.000 2.289 30 E HA 0.103 4.453 4.350 0.000 0.000 0.278 30 E C 0.559 177.362 176.600 0.340 0.000 1.032 30 E CA -0.294 56.244 56.400 0.230 0.000 0.854 30 E CB 0.856 30.666 29.700 0.184 0.000 1.046 30 E HN 0.400 nan 8.360 nan 0.000 0.409 31 I N 4.439 125.218 120.570 0.347 0.000 2.364 31 I HA 0.068 4.238 4.170 0.000 0.000 0.241 31 I C 0.563 177.009 176.117 0.549 0.000 1.082 31 I CA 0.540 62.171 61.300 0.551 0.000 1.401 31 I CB 0.106 38.390 38.000 0.474 0.000 1.126 31 I HN 0.498 nan 8.210 nan 0.000 0.429 32 F N -0.261 119.767 119.950 0.129 0.000 2.877 32 F HA 0.540 5.067 4.527 0.000 0.000 0.319 32 F C -1.248 174.600 175.800 0.079 0.000 1.174 32 F CA -1.046 56.884 58.000 -0.116 0.000 0.903 32 F CB 1.070 39.530 39.000 -0.899 0.000 1.357 32 F HN 0.029 nan 8.300 nan 0.000 0.472 33 H N -0.768 118.304 119.070 0.004 0.000 3.112 33 H HA 0.529 5.085 4.556 0.000 0.000 0.347 33 H C -2.183 173.283 175.328 0.230 0.000 1.188 33 H CA -0.956 55.112 56.048 0.033 0.000 1.240 33 H CB 0.845 30.615 29.762 0.014 0.000 1.920 33 H HN 0.738 nan 8.280 nan 0.000 0.535 34 V N 2.730 122.810 119.914 0.276 0.000 2.470 34 V HA -0.020 4.100 4.120 0.000 0.000 0.276 34 V C 0.747 176.908 176.094 0.113 0.000 1.040 34 V CA 0.049 62.433 62.300 0.139 0.000 1.008 34 V CB 0.738 32.640 31.823 0.132 0.000 0.990 34 V HN 0.731 nan 8.190 nan 0.000 0.477 35 D N 6.333 126.740 120.400 0.013 0.000 2.374 35 D HA 0.081 4.721 4.640 0.000 0.000 0.240 35 D C 1.146 177.478 176.300 0.054 0.000 1.229 35 D CA -0.388 53.653 54.000 0.069 0.000 0.895 35 D CB 0.971 41.789 40.800 0.029 0.000 1.046 35 D HN 0.327 nan 8.370 nan 0.000 0.498 36 M N 3.290 122.930 119.600 0.068 0.000 2.352 36 M HA -0.267 4.213 4.480 0.000 0.000 0.260 36 M C 2.105 178.427 176.300 0.036 0.000 1.068 36 M CA 1.732 57.062 55.300 0.050 0.000 1.082 36 M CB -1.852 30.778 32.600 0.051 0.000 1.262 36 M HN 0.515 nan 8.290 nan 0.000 0.444 37 A N 0.707 123.549 122.820 0.037 0.000 1.849 37 A HA -0.240 4.080 4.320 0.000 0.000 0.216 37 A C 2.145 179.743 177.584 0.022 0.000 1.225 37 A CA 2.496 54.551 52.037 0.030 0.000 0.653 37 A CB -1.029 17.990 19.000 0.031 0.000 0.844 37 A HN 0.602 nan 8.150 nan 0.000 0.453 38 K N -1.310 119.103 120.400 0.022 0.000 2.442 38 K HA -0.174 4.146 4.320 0.000 0.000 0.200 38 K C 0.923 177.526 176.600 0.004 0.000 1.045 38 K CA 1.215 57.510 56.287 0.013 0.000 0.937 38 K CB -0.093 32.416 32.500 0.014 0.000 0.757 38 K HN 0.456 nan 8.250 nan 0.000 0.474 39 K N 0.569 120.971 120.400 0.004 0.000 3.472 39 K HA -0.193 4.127 4.320 0.000 0.000 0.315 39 K C -0.755 175.830 176.600 -0.025 0.000 1.320 39 K CA 1.387 57.668 56.287 -0.010 0.000 0.962 39 K CB -1.071 31.422 32.500 -0.012 0.000 1.251 39 K HN 0.252 nan 8.250 nan 0.000 0.443 40 E N -0.566 119.622 120.200 -0.020 0.000 2.244 40 E HA 0.460 4.810 4.350 0.000 0.000 0.266 40 E C -1.017 175.557 176.600 -0.044 0.000 0.914 40 E CA -0.501 55.881 56.400 -0.029 0.000 0.794 40 E CB 1.524 31.216 29.700 -0.013 0.000 1.210 40 E HN 0.125 nan 8.360 nan 0.000 0.414 41 T N 1.643 116.167 114.554 -0.051 0.000 2.870 41 T HA 0.358 4.708 4.350 0.000 0.000 0.300 41 T C -0.551 174.050 174.700 -0.165 0.000 0.989 41 T CA -0.304 61.735 62.100 -0.102 0.000 1.139 41 T CB 0.345 69.120 68.868 -0.155 0.000 0.920 41 T HN 0.205 nan 8.240 nan 0.000 0.537 42 V N 4.052 123.774 119.914 -0.319 0.000 2.495 42 V HA 0.441 4.561 4.120 0.000 0.000 0.298 42 V C -0.746 175.213 176.094 -0.225 0.000 1.031 42 V CA -1.119 61.029 62.300 -0.254 0.000 0.871 42 V CB 1.344 32.943 31.823 -0.374 0.000 0.988 42 V HN 0.849 nan 8.190 nan 0.000 0.432 43 W N 3.188 124.515 121.300 0.045 0.000 2.438 43 W HA 0.634 5.294 4.660 -0.000 0.000 0.324 43 W C 1.262 177.784 176.519 0.006 0.000 1.119 43 W CA -0.697 56.710 57.345 0.104 0.000 1.221 43 W CB 1.018 30.505 29.460 0.046 0.000 1.253 43 W HN 0.472 nan 8.180 nan 0.000 0.555 44 R N 1.340 121.958 120.500 0.197 0.000 2.092 44 R HA 0.086 4.426 4.340 0.000 0.000 0.231 44 R C -0.030 176.110 176.300 -0.266 0.000 1.119 44 R CA 1.435 57.531 56.100 -0.008 0.000 0.970 44 R CB -0.312 30.001 30.300 0.021 0.000 0.864 44 R HN 0.483 nan 8.270 nan 0.000 0.440 45 L N 0.537 121.369 121.223 -0.652 0.000 2.381 45 L HA 0.289 4.629 4.340 0.000 0.000 0.274 45 L C 0.757 177.348 176.870 -0.467 0.000 0.988 45 L CA -0.708 53.691 54.840 -0.735 0.000 0.824 45 L CB 2.122 43.403 42.059 -1.298 0.000 1.263 45 L HN 0.159 nan 8.230 nan 0.000 0.410 46 E N 1.576 121.615 120.200 -0.268 0.000 2.095 46 E HA -0.348 4.002 4.350 0.000 0.000 0.212 46 E C 1.606 178.026 176.600 -0.300 0.000 1.044 46 E CA 2.305 58.579 56.400 -0.210 0.000 0.857 46 E CB 0.074 29.675 29.700 -0.164 0.000 0.764 46 E HN 0.775 nan 8.360 nan 0.000 0.462 47 E N 0.173 120.186 120.200 -0.312 0.000 2.136 47 E HA -0.274 4.076 4.350 0.000 0.000 0.208 47 E C 1.924 178.102 176.600 -0.702 0.000 1.035 47 E CA 1.686 57.800 56.400 -0.477 0.000 0.838 47 E CB -0.214 29.296 29.700 -0.317 0.000 0.748 47 E HN 0.170 nan 8.360 nan 0.000 0.459 48 F N 0.665 120.229 119.950 -0.644 0.000 2.087 48 F HA -0.137 4.390 4.527 0.000 0.000 0.299 48 F C 2.616 177.776 175.800 -1.067 0.000 1.100 48 F CA 1.351 58.987 58.000 -0.606 0.000 1.226 48 F CB -1.576 37.388 39.000 -0.060 0.000 0.983 48 F HN 0.210 nan 8.300 nan 0.000 0.479 49 G N -0.737 107.407 108.800 -1.094 0.000 2.421 49 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 49 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 49 G C 1.849 176.303 174.900 -0.743 0.000 1.171 49 G CA 0.605 44.784 45.100 -1.535 0.000 0.775 49 G HN 0.257 nan 8.290 nan 0.000 0.543 50 R N -0.258 119.945 120.500 -0.494 0.000 2.341 50 R HA 0.063 4.403 4.340 0.000 0.000 0.213 50 R C 1.504 177.886 176.300 0.136 0.000 1.082 50 R CA 0.608 56.598 56.100 -0.184 0.000 1.017 50 R CB -0.276 29.948 30.300 -0.126 0.000 0.860 50 R HN 0.565 nan 8.270 nan 0.000 0.473 51 F N -1.369 118.409 119.950 -0.288 0.000 2.717 51 F HA 0.338 4.865 4.527 0.000 0.000 0.297 51 F C 0.793 176.460 175.800 -0.222 0.000 1.113 51 F CA -0.528 57.339 58.000 -0.221 0.000 1.319 51 F CB 0.723 39.602 39.000 -0.201 0.000 1.097 51 F HN 0.005 nan 8.300 nan 0.000 0.595 52 A N -0.416 122.320 122.820 -0.141 0.000 2.564 52 A HA 0.646 4.966 4.320 0.000 0.000 0.291 52 A C -1.207 176.316 177.584 -0.102 0.000 1.102 52 A CA -0.450 51.533 52.037 -0.090 0.000 0.660 52 A CB 1.620 20.622 19.000 0.002 0.000 1.283 52 A HN -0.099 nan 8.150 nan 0.000 0.430 53 S N -1.281 114.484 115.700 0.109 0.000 2.638 53 S HA 0.874 5.344 4.470 0.000 0.000 0.274 53 S C -2.108 172.638 174.600 0.242 0.000 1.157 53 S CA -0.291 58.057 58.200 0.246 0.000 0.826 53 S CB 1.397 64.660 63.200 0.104 0.000 1.139 53 S HN 1.688 nan 8.310 nan 0.000 0.474 54 F N 1.469 121.380 119.950 -0.064 0.000 2.628 54 F HA 0.483 5.010 4.527 0.000 0.000 0.309 54 F C -0.923 174.780 175.800 -0.161 0.000 1.108 54 F CA -0.665 57.205 58.000 -0.217 0.000 0.971 54 F CB 1.617 40.260 39.000 -0.596 0.000 1.279 54 F HN 0.468 nan 8.300 nan 0.000 0.441 55 E N 4.337 124.039 120.200 -0.831 0.000 1.932 55 E HA 0.354 4.704 4.350 0.000 0.000 0.275 55 E C 0.947 177.097 176.600 -0.751 0.000 1.159 55 E CA 0.442 56.470 56.400 -0.619 0.000 0.905 55 E CB 1.102 30.534 29.700 -0.447 0.000 1.059 55 E HN 0.820 nan 8.360 nan 0.000 0.400 56 A N 4.602 127.168 122.820 -0.422 0.000 1.929 56 A HA -0.320 4.000 4.320 0.000 0.000 0.221 56 A C 1.987 179.400 177.584 -0.285 0.000 1.211 56 A CA 2.045 53.921 52.037 -0.269 0.000 0.657 56 A CB -0.390 18.533 19.000 -0.128 0.000 0.827 56 A HN 0.663 nan 8.150 nan 0.000 0.462 57 Q N -0.680 118.971 119.800 -0.248 0.000 1.998 57 Q HA -0.233 4.107 4.340 0.000 0.000 0.209 57 Q C 2.228 178.101 176.000 -0.211 0.000 1.002 57 Q CA 2.642 58.333 55.803 -0.186 0.000 0.858 57 Q CB -1.089 27.560 28.738 -0.148 0.000 0.932 57 Q HN 0.604 nan 8.270 nan 0.000 0.416 58 G N 0.230 108.860 108.800 -0.282 0.000 2.562 58 G HA2 -0.291 3.669 3.960 0.000 0.000 0.223 58 G HA3 -0.291 3.669 3.960 0.000 0.000 0.223 58 G C 1.462 176.251 174.900 -0.185 0.000 1.102 58 G CA 1.743 46.710 45.100 -0.221 0.000 0.742 58 G HN 0.580 nan 8.290 nan 0.000 0.587 59 A N 0.410 123.025 122.820 -0.341 0.000 1.874 59 A HA 0.234 4.554 4.320 0.000 0.000 0.214 59 A C 2.350 179.844 177.584 -0.150 0.000 1.189 59 A CA 1.098 52.831 52.037 -0.507 0.000 0.615 59 A CB -0.375 18.053 19.000 -0.953 0.000 0.830 59 A HN 0.323 nan 8.150 nan 0.000 0.443 60 L N -0.252 120.907 121.223 -0.108 0.000 2.263 60 L HA -0.226 4.114 4.340 0.000 0.000 0.216 60 L C 2.876 179.752 176.870 0.011 0.000 1.111 60 L CA 0.929 55.760 54.840 -0.015 0.000 0.773 60 L CB -0.455 41.588 42.059 -0.026 0.000 0.906 60 L HN 0.448 nan 8.230 nan 0.000 0.439 61 A N -0.109 122.706 122.820 -0.008 0.000 1.872 61 A HA -0.165 4.155 4.320 0.000 0.000 0.214 61 A C 2.143 179.762 177.584 0.058 0.000 1.187 61 A CA 1.602 53.649 52.037 0.015 0.000 0.614 61 A CB -0.434 18.568 19.000 0.003 0.000 0.826 61 A HN 0.376 nan 8.150 nan 0.000 0.442 62 N N 0.375 119.142 118.700 0.111 0.000 2.058 62 N HA -0.110 4.630 4.740 0.000 0.000 0.191 62 N C 1.614 177.218 175.510 0.157 0.000 1.037 62 N CA 1.387 54.542 53.050 0.175 0.000 0.848 62 N CB -0.441 38.250 38.487 0.339 0.000 1.021 62 N HN 0.323 nan 8.380 nan 0.000 0.422 63 I N 1.369 122.057 120.570 0.196 0.000 2.229 63 I HA -0.273 3.897 4.170 0.000 0.000 0.250 63 I C 2.078 178.241 176.117 0.077 0.000 1.096 63 I CA 1.071 62.482 61.300 0.184 0.000 1.358 63 I CB -1.394 36.727 38.000 0.202 0.000 1.047 63 I HN 0.061 nan 8.210 nan 0.000 0.422 64 A N 0.075 122.915 122.820 0.033 0.000 1.930 64 A HA -0.058 4.262 4.320 0.000 0.000 0.215 64 A C 2.379 179.919 177.584 -0.073 0.000 1.176 64 A CA 1.108 53.118 52.037 -0.045 0.000 0.632 64 A CB -0.653 18.340 19.000 -0.013 0.000 0.819 64 A HN 0.256 nan 8.150 nan 0.000 0.445 65 V N 0.576 120.481 119.914 -0.016 0.000 2.970 65 V HA -0.140 3.980 4.120 0.000 0.000 0.260 65 V C 1.700 177.782 176.094 -0.020 0.000 1.100 65 V CA 1.768 64.061 62.300 -0.011 0.000 1.122 65 V CB -0.633 31.204 31.823 0.024 0.000 0.721 65 V HN 0.460 nan 8.190 nan 0.000 0.483 66 D N 0.293 120.682 120.400 -0.019 0.000 2.110 66 D HA -0.117 4.523 4.640 0.000 0.000 0.202 66 D C 2.156 178.389 176.300 -0.112 0.000 0.975 66 D CA 0.960 54.961 54.000 0.001 0.000 0.839 66 D CB -0.171 40.686 40.800 0.095 0.000 0.996 66 D HN 0.316 nan 8.370 nan 0.000 0.464 67 K N 1.167 121.325 120.400 -0.402 0.000 2.160 67 K HA -0.165 4.155 4.320 0.000 0.000 0.206 67 K C 1.828 178.249 176.600 -0.298 0.000 1.047 67 K CA 1.216 57.038 56.287 -0.776 0.000 0.930 67 K CB 0.046 31.761 32.500 -1.309 0.000 0.720 67 K HN 0.012 nan 8.250 nan 0.000 0.450 68 A N 1.623 124.335 122.820 -0.180 0.000 1.825 68 A HA -0.214 4.106 4.320 0.000 0.000 0.214 68 A C 1.910 179.475 177.584 -0.032 0.000 1.206 68 A CA 1.795 53.784 52.037 -0.081 0.000 0.609 68 A CB -1.098 17.871 19.000 -0.053 0.000 0.851 68 A HN 0.542 nan 8.150 nan 0.000 0.445 69 N N -0.437 118.254 118.700 -0.016 0.000 2.247 69 N HA -0.198 4.542 4.740 0.000 0.000 0.189 69 N C 1.475 177.003 175.510 0.031 0.000 1.009 69 N CA 1.619 54.676 53.050 0.012 0.000 0.872 69 N CB -0.369 38.130 38.487 0.020 0.000 0.980 69 N HN 0.389 nan 8.380 nan 0.000 0.436 70 L N 0.943 122.185 121.223 0.032 0.000 2.027 70 L HA -0.076 4.264 4.340 0.000 0.000 0.206 70 L C 1.766 178.687 176.870 0.084 0.000 1.074 70 L CA 1.753 56.638 54.840 0.076 0.000 0.745 70 L CB -0.792 41.338 42.059 0.119 0.000 0.898 70 L HN 0.239 nan 8.230 nan 0.000 0.433 71 E N -0.112 120.126 120.200 0.062 0.000 2.110 71 E HA -0.238 4.112 4.350 0.000 0.000 0.193 71 E C 2.303 178.967 176.600 0.108 0.000 0.988 71 E CA 1.734 58.188 56.400 0.089 0.000 0.804 71 E CB -0.327 29.407 29.700 0.057 0.000 0.745 71 E HN 0.602 nan 8.360 nan 0.000 0.458 72 I N 0.422 121.032 120.570 0.067 0.000 2.226 72 I HA -0.246 3.924 4.170 0.000 0.000 0.245 72 I C 2.489 178.640 176.117 0.058 0.000 1.100 72 I CA 0.932 62.264 61.300 0.054 0.000 1.374 72 I CB -0.116 37.904 38.000 0.032 0.000 1.057 72 I HN 0.133 nan 8.210 nan 0.000 0.413 73 M N 0.206 119.844 119.600 0.064 0.000 2.349 73 M HA -0.081 4.399 4.480 0.000 0.000 0.266 73 M C 2.110 178.464 176.300 0.090 0.000 1.076 73 M CA 1.711 57.048 55.300 0.061 0.000 1.126 73 M CB -0.434 32.200 32.600 0.057 0.000 1.392 73 M HN 0.029 nan 8.290 nan 0.000 0.440 74 T N -0.369 114.271 114.554 0.143 0.000 2.867 74 T HA -0.118 4.232 4.350 0.000 0.000 0.268 74 T C 1.834 176.724 174.700 0.316 0.000 1.057 74 T CA 1.312 63.552 62.100 0.232 0.000 1.136 74 T CB -0.044 68.970 68.868 0.244 0.000 0.874 74 T HN 0.387 nan 8.240 nan 0.000 0.466 75 K N 0.889 121.406 120.400 0.195 0.000 2.098 75 K HA 0.129 4.450 4.320 0.000 0.000 0.203 75 K C 2.262 178.752 176.600 -0.184 0.000 1.051 75 K CA 0.369 56.538 56.287 -0.198 0.000 0.957 75 K CB 0.008 32.425 32.500 -0.138 0.000 0.738 75 K HN -0.012 nan 8.250 nan 0.000 0.447 76 R N 0.861 121.326 120.500 -0.059 0.000 2.421 76 R HA -0.051 4.289 4.340 0.000 0.000 0.208 76 R C 0.031 176.305 176.300 -0.042 0.000 1.103 76 R CA 1.246 57.317 56.100 -0.049 0.000 1.065 76 R CB -0.074 30.217 30.300 -0.014 0.000 0.839 76 R HN 0.183 nan 8.270 nan 0.000 0.480 77 S N -1.683 113.988 115.700 -0.047 0.000 3.021 77 S HA 0.153 4.623 4.470 0.000 0.000 0.252 77 S C -0.311 174.269 174.600 -0.034 0.000 0.996 77 S CA -0.633 57.554 58.200 -0.020 0.000 1.084 77 S CB 0.082 63.296 63.200 0.023 0.000 1.021 77 S HN 0.363 nan 8.310 nan 0.000 0.566 78 N N 1.683 120.310 118.700 -0.121 0.000 2.721 78 N HA -0.217 4.523 4.740 0.000 0.000 0.249 78 N C -0.832 174.666 175.510 -0.020 0.000 1.072 78 N CA 1.004 53.969 53.050 -0.141 0.000 0.710 78 N CB -2.529 35.921 38.487 -0.062 0.000 0.993 78 N HN 0.738 nan 8.380 nan 0.000 0.547 79 Y N -2.423 117.882 120.300 0.008 0.000 2.982 79 Y HA -0.312 4.238 4.550 0.000 0.000 0.192 79 Y C 0.585 176.488 175.900 0.006 0.000 1.397 79 Y CA 0.528 58.633 58.100 0.009 0.000 0.844 79 Y CB -1.857 36.607 38.460 0.006 0.000 1.290 79 Y HN 0.344 nan 8.280 nan 0.000 0.408 80 T N 0.224 114.871 114.554 0.154 0.000 2.767 80 T HA 0.621 4.971 4.350 0.000 0.000 0.284 80 T C -1.938 172.804 174.700 0.070 0.000 0.973 80 T CA -1.859 60.293 62.100 0.087 0.000 0.996 80 T CB 1.832 70.734 68.868 0.055 0.000 0.927 80 T HN 0.071 nan 8.240 nan 0.000 0.456 81 P HA 0.291 nan 4.420 nan 0.000 0.271 81 P C 0.187 177.506 177.300 0.032 0.000 1.216 81 P CA -0.765 62.352 63.100 0.029 0.000 0.771 81 P CB 0.426 32.129 31.700 0.005 0.000 0.864 82 I N 1.874 122.469 120.570 0.041 0.000 2.813 82 I HA -0.012 4.158 4.170 0.000 0.000 0.287 82 I C -0.136 176.005 176.117 0.041 0.000 1.196 82 I CA 0.342 61.669 61.300 0.044 0.000 1.421 82 I CB 0.638 38.675 38.000 0.061 0.000 1.365 82 I HN 0.324 nan 8.210 nan 0.000 0.591 83 T N 6.663 121.237 114.554 0.034 0.000 2.743 83 T HA 0.188 4.538 4.350 0.000 0.000 0.293 83 T C -0.066 174.664 174.700 0.050 0.000 0.945 83 T CA -0.574 61.544 62.100 0.030 0.000 1.030 83 T CB -0.048 68.830 68.868 0.017 0.000 0.912 83 T HN 0.478 nan 8.240 nan 0.000 0.483 84 N N 3.111 121.842 118.700 0.052 0.000 2.418 84 N HA 0.058 4.798 4.740 0.000 0.000 0.277 84 N C -0.464 175.094 175.510 0.081 0.000 1.317 84 N CA 0.080 53.169 53.050 0.066 0.000 0.922 84 N CB 0.370 38.861 38.487 0.007 0.000 1.194 84 N HN 0.325 nan 8.380 nan 0.000 0.485 85 V N 5.480 125.488 119.914 0.155 0.000 2.350 85 V HA 0.272 4.392 4.120 0.000 0.000 0.276 85 V C -1.911 174.334 176.094 0.251 0.000 1.028 85 V CA -1.774 60.606 62.300 0.133 0.000 0.860 85 V CB 1.528 33.393 31.823 0.070 0.000 0.990 85 V HN 0.436 nan 8.190 nan 0.000 0.453 86 P HA 0.270 nan 4.420 nan 0.000 0.272 86 P C -2.642 174.720 177.300 0.104 0.000 1.223 86 P CA -1.055 62.152 63.100 0.179 0.000 0.784 86 P CB 0.176 31.915 31.700 0.064 0.000 0.923 87 P HA 0.312 nan 4.420 nan 0.000 0.281 87 P C -0.826 176.394 177.300 -0.134 0.000 1.264 87 P CA -0.407 62.623 63.100 -0.117 0.000 0.824 87 P CB 0.855 32.245 31.700 -0.517 0.000 1.092 88 E N -0.012 120.094 120.200 -0.156 0.000 2.179 88 E HA 0.466 4.816 4.350 0.000 0.000 0.275 88 E C -1.116 175.334 176.600 -0.251 0.000 0.945 88 E CA -0.779 55.520 56.400 -0.167 0.000 0.792 88 E CB 1.475 31.081 29.700 -0.157 0.000 1.125 88 E HN 0.074 nan 8.360 nan 0.000 0.397 89 V N 3.066 122.863 119.914 -0.196 0.000 2.447 89 V HA 0.282 4.402 4.120 0.000 0.000 0.292 89 V C -0.382 175.655 176.094 -0.095 0.000 1.021 89 V CA -0.664 61.516 62.300 -0.200 0.000 0.850 89 V CB 1.757 33.455 31.823 -0.208 0.000 1.005 89 V HN 0.792 nan 8.190 nan 0.000 0.426 90 T N 1.917 116.448 114.554 -0.038 0.000 2.856 90 T HA 0.774 5.124 4.350 0.000 0.000 0.283 90 T C -0.796 173.992 174.700 0.147 0.000 1.008 90 T CA -0.875 61.273 62.100 0.082 0.000 0.997 90 T CB 2.158 71.120 68.868 0.156 0.000 0.992 90 T HN 0.323 nan 8.240 nan 0.000 0.454 91 V N 4.609 124.618 119.914 0.158 0.000 2.483 91 V HA 0.749 4.869 4.120 0.000 0.000 0.297 91 V C -0.609 175.635 176.094 0.251 0.000 1.027 91 V CA -0.833 61.582 62.300 0.192 0.000 0.855 91 V CB 1.107 33.026 31.823 0.160 0.000 0.995 91 V HN 0.973 nan 8.190 nan 0.000 0.424 92 L N 3.387 124.745 121.223 0.225 0.000 2.322 92 L HA 0.844 5.184 4.340 0.000 0.000 0.252 92 L C -0.287 176.673 176.870 0.150 0.000 1.055 92 L CA -0.545 54.431 54.840 0.225 0.000 0.849 92 L CB 2.089 44.269 42.059 0.201 0.000 1.446 92 L HN 0.505 nan 8.230 nan 0.000 0.416 93 T N -0.898 113.760 114.554 0.174 0.000 2.912 93 T HA 0.230 4.580 4.350 0.000 0.000 0.280 93 T C 0.434 175.210 174.700 0.127 0.000 0.989 93 T CA -0.030 62.153 62.100 0.138 0.000 0.995 93 T CB 1.260 70.255 68.868 0.212 0.000 1.077 93 T HN 0.858 nan 8.240 nan 0.000 0.531 94 N N 0.230 118.987 118.700 0.095 0.000 2.392 94 N HA 0.196 4.936 4.740 0.000 0.000 0.177 94 N C -0.591 174.944 175.510 0.043 0.000 1.066 94 N CA 0.051 53.138 53.050 0.063 0.000 0.895 94 N CB 0.459 38.964 38.487 0.031 0.000 0.988 94 N HN 0.451 nan 8.380 nan 0.000 0.457 95 S N -0.751 114.978 115.700 0.048 0.000 2.587 95 S HA 0.425 4.895 4.470 0.000 0.000 0.269 95 S C -2.826 171.815 174.600 0.069 0.000 1.154 95 S CA -0.965 57.259 58.200 0.041 0.000 0.824 95 S CB 1.391 64.595 63.200 0.007 0.000 1.118 95 S HN -0.091 nan 8.310 nan 0.000 0.462 96 P HA 0.148 nan 4.420 nan 0.000 0.271 96 P C -1.133 176.235 177.300 0.113 0.000 1.228 96 P CA -0.193 62.964 63.100 0.095 0.000 0.797 96 P CB 0.399 32.142 31.700 0.071 0.000 0.914 97 V N 0.411 120.430 119.914 0.175 0.000 2.760 97 V HA 0.470 4.590 4.120 0.000 0.000 0.309 97 V C -1.161 175.086 176.094 0.256 0.000 1.077 97 V CA -0.482 61.947 62.300 0.213 0.000 0.910 97 V CB 1.722 33.775 31.823 0.383 0.000 1.008 97 V HN 0.693 nan 8.190 nan 0.000 0.424 98 E N 6.316 126.595 120.200 0.132 0.000 2.308 98 E HA 0.516 4.866 4.350 0.000 0.000 0.275 98 E C -1.067 175.496 176.600 -0.062 0.000 0.890 98 E CA -1.063 55.389 56.400 0.086 0.000 0.754 98 E CB 2.087 31.825 29.700 0.063 0.000 1.207 98 E HN 0.639 nan 8.360 nan 0.000 0.426 99 L N 3.435 124.534 121.223 -0.205 0.000 2.742 99 L HA -0.198 4.142 4.340 0.000 0.000 0.297 99 L C 0.695 177.485 176.870 -0.133 0.000 1.238 99 L CA 0.203 54.891 54.840 -0.254 0.000 0.895 99 L CB -0.467 41.430 42.059 -0.271 0.000 1.166 99 L HN 0.786 nan 8.230 nan 0.000 0.494 100 R N 0.344 120.774 120.500 -0.118 0.000 3.884 100 R HA -0.174 4.166 4.340 0.000 0.000 0.464 100 R C -0.033 176.206 176.300 -0.102 0.000 0.963 100 R CA 0.973 57.021 56.100 -0.088 0.000 1.408 100 R CB -1.542 28.718 30.300 -0.066 0.000 2.054 100 R HN 0.637 nan 8.270 nan 0.000 0.522 101 E N 2.727 122.856 120.200 -0.118 0.000 2.129 101 E HA 0.306 4.656 4.350 0.000 0.000 0.283 101 E C -2.365 174.107 176.600 -0.213 0.000 1.080 101 E CA -2.493 53.830 56.400 -0.128 0.000 0.867 101 E CB 0.617 30.263 29.700 -0.090 0.000 1.056 101 E HN -0.022 nan 8.360 nan 0.000 0.404 102 P HA -0.081 nan 4.420 nan 0.000 0.253 102 P C -0.491 176.599 177.300 -0.351 0.000 1.170 102 P CA 0.487 63.424 63.100 -0.272 0.000 0.806 102 P CB 0.367 31.962 31.700 -0.175 0.000 0.775 103 N N 1.874 120.193 118.700 -0.635 0.000 2.989 103 N HA 0.615 5.355 4.740 0.000 0.000 0.338 103 N C -1.288 173.896 175.510 -0.544 0.000 1.369 103 N CA -0.557 52.102 53.050 -0.653 0.000 0.794 103 N CB 1.591 39.526 38.487 -0.920 0.000 1.359 103 N HN -0.081 nan 8.380 nan 0.000 0.609 104 V N 1.634 121.419 119.914 -0.216 0.000 2.697 104 V HA 0.306 4.426 4.120 0.000 0.000 0.296 104 V C -0.504 175.702 176.094 0.187 0.000 1.140 104 V CA -0.592 61.738 62.300 0.051 0.000 0.921 104 V CB 1.849 33.664 31.823 -0.013 0.000 1.036 104 V HN 0.419 nan 8.190 nan 0.000 0.438 105 L N 5.503 126.786 121.223 0.100 0.000 2.380 105 L HA 0.521 4.861 4.340 0.000 0.000 0.273 105 L C -0.407 176.561 176.870 0.163 0.000 1.138 105 L CA -0.126 54.648 54.840 -0.110 0.000 0.832 105 L CB 1.017 42.756 42.059 -0.534 0.000 1.124 105 L HN 0.496 nan 8.230 nan 0.000 0.454 106 I N 2.825 123.558 120.570 0.272 0.000 2.390 106 I HA 0.173 4.343 4.170 0.000 0.000 0.283 106 I C -0.204 176.120 176.117 0.344 0.000 1.016 106 I CA -0.313 61.187 61.300 0.334 0.000 1.151 106 I CB 1.586 39.755 38.000 0.282 0.000 1.293 106 I HN 0.561 nan 8.210 nan 0.000 0.458 107 c N 7.577 126.403 118.600 0.377 0.000 2.415 107 c HA 0.416 4.986 4.570 0.000 0.000 0.369 107 c C -0.261 173.922 174.090 0.154 0.000 1.279 107 c CA -0.250 56.131 56.329 0.088 0.000 1.886 107 c CB -0.300 41.985 42.510 -0.374 0.000 2.468 107 c HN 0.601 nan 8.230 nan 0.000 0.553 108 F N 7.823 127.720 119.950 -0.087 0.000 2.427 108 F HA 0.697 5.224 4.527 -0.000 0.000 0.348 108 F C -0.628 175.032 175.800 -0.233 0.000 1.125 108 F CA -1.611 56.270 58.000 -0.198 0.000 0.989 108 F CB 0.674 39.612 39.000 -0.103 0.000 1.165 108 F HN 0.418 nan 8.300 nan 0.000 0.442 109 I N 5.702 126.049 120.570 -0.373 0.000 2.354 109 I HA 0.399 4.569 4.170 0.000 0.000 0.292 109 I C -0.560 175.314 176.117 -0.404 0.000 0.989 109 I CA -0.198 60.824 61.300 -0.464 0.000 1.188 109 I CB 1.456 39.163 38.000 -0.489 0.000 1.342 109 I HN 0.463 nan 8.210 nan 0.000 0.457 110 D N 4.142 124.326 120.400 -0.361 0.000 2.583 110 D HA 0.408 5.048 4.640 0.000 0.000 0.248 110 D C -0.834 175.472 176.300 0.010 0.000 1.209 110 D CA -0.752 53.114 54.000 -0.224 0.000 0.848 110 D CB 1.434 41.792 40.800 -0.737 0.000 1.431 110 D HN 0.382 nan 8.370 nan 0.000 0.436 111 K N 0.518 120.858 120.400 -0.099 0.000 3.150 111 K HA -0.181 4.139 4.320 0.000 0.000 0.267 111 K C -0.766 175.814 176.600 -0.035 0.000 1.028 111 K CA 0.919 57.132 56.287 -0.123 0.000 0.753 111 K CB -1.784 30.656 32.500 -0.100 0.000 1.288 111 K HN 0.362 nan 8.250 nan 0.000 0.473 112 F N -2.900 116.915 119.950 -0.225 0.000 2.679 112 F HA 0.884 5.411 4.527 0.000 0.000 0.341 112 F C 0.025 175.712 175.800 -0.189 0.000 1.095 112 F CA -0.894 56.974 58.000 -0.220 0.000 1.004 112 F CB 2.141 40.908 39.000 -0.389 0.000 1.388 112 F HN -0.132 nan 8.300 nan 0.000 0.505 113 T N 0.863 115.446 114.554 0.047 0.000 2.983 113 T HA 0.356 4.706 4.350 0.000 0.000 0.357 113 T C -3.317 171.618 174.700 0.392 0.000 1.830 113 T CA -0.924 61.217 62.100 0.067 0.000 1.080 113 T CB 1.453 70.280 68.868 -0.068 0.000 1.675 113 T HN 0.703 nan 8.240 nan 0.000 0.497 114 P HA 0.331 nan 4.420 nan 0.000 0.274 114 P C -2.597 174.679 177.300 -0.040 0.000 1.256 114 P CA -1.300 61.883 63.100 0.139 0.000 0.795 114 P CB -0.335 31.476 31.700 0.185 0.000 1.038 115 P HA 0.055 nan 4.420 nan 0.000 0.244 115 P C -0.743 176.385 177.300 -0.287 0.000 1.723 115 P CA 0.436 62.865 63.100 -1.118 0.000 1.110 115 P CB -0.432 29.962 31.700 -2.176 0.000 1.972 116 V N 2.973 122.842 119.914 -0.075 0.000 2.653 116 V HA 0.386 4.506 4.120 0.000 0.000 0.298 116 V C -0.187 175.806 176.094 -0.168 0.000 1.097 116 V CA -0.644 61.624 62.300 -0.053 0.000 0.908 116 V CB 2.380 33.973 31.823 -0.384 0.000 1.024 116 V HN 0.208 nan 8.190 nan 0.000 0.435 117 V N 4.294 124.163 119.914 -0.075 0.000 3.226 117 V HA 0.687 4.807 4.120 0.000 0.000 0.304 117 V C -1.697 174.294 176.094 -0.173 0.000 1.336 117 V CA -0.554 61.620 62.300 -0.210 0.000 1.066 117 V CB 3.122 34.743 31.823 -0.338 0.000 1.087 117 V HN 0.861 nan 8.190 nan 0.000 0.451 118 N N 1.942 120.512 118.700 -0.216 0.000 2.648 118 N HA 0.375 5.115 4.740 0.000 0.000 0.261 118 N C -1.073 174.281 175.510 -0.260 0.000 1.138 118 N CA -0.115 52.823 53.050 -0.187 0.000 0.804 118 N CB 1.869 40.277 38.487 -0.132 0.000 1.237 118 N HN 0.441 nan 8.380 nan 0.000 0.532 119 V N 1.580 121.275 119.914 -0.366 0.000 2.530 119 V HA 0.396 4.516 4.120 0.000 0.000 0.282 119 V C 0.543 176.358 176.094 -0.466 0.000 1.048 119 V CA 0.158 62.117 62.300 -0.568 0.000 0.997 119 V CB 1.223 32.414 31.823 -1.054 0.000 0.987 119 V HN 0.463 nan 8.190 nan 0.000 0.477 120 T N 3.964 118.272 114.554 -0.410 0.000 3.050 120 T HA 0.325 4.675 4.350 0.000 0.000 0.310 120 T C -0.801 173.780 174.700 -0.198 0.000 0.978 120 T CA -0.415 61.558 62.100 -0.211 0.000 1.013 120 T CB 0.531 69.330 68.868 -0.115 0.000 1.000 120 T HN 0.571 nan 8.240 nan 0.000 0.447 121 W N 3.201 124.487 121.300 -0.024 0.000 2.218 121 W HA 0.626 5.286 4.660 -0.000 0.000 0.326 121 W C -0.159 176.364 176.519 0.008 0.000 1.276 121 W CA -0.748 56.608 57.345 0.017 0.000 1.210 121 W CB 0.568 30.067 29.460 0.065 0.000 1.143 121 W HN 0.366 nan 8.180 nan 0.000 0.563 122 L N 3.710 125.090 121.223 0.262 0.000 2.476 122 L HA 0.454 4.794 4.340 0.000 0.000 0.269 122 L C -0.242 176.657 176.870 0.048 0.000 0.965 122 L CA -1.095 53.816 54.840 0.119 0.000 0.845 122 L CB 1.869 43.967 42.059 0.065 0.000 1.259 122 L HN 0.366 nan 8.230 nan 0.000 0.403 123 R N 4.071 124.525 120.500 -0.076 0.000 2.246 123 R HA 0.326 4.666 4.340 0.000 0.000 0.332 123 R C 0.176 176.383 176.300 -0.155 0.000 0.974 123 R CA -0.098 55.821 56.100 -0.301 0.000 0.837 123 R CB 0.516 30.568 30.300 -0.414 0.000 1.145 123 R HN 0.828 nan 8.270 nan 0.000 0.467 124 N N 2.483 121.122 118.700 -0.100 0.000 2.922 124 N HA -0.265 4.475 4.740 0.000 0.000 0.224 124 N C 0.620 176.123 175.510 -0.013 0.000 0.833 124 N CA 2.032 55.066 53.050 -0.026 0.000 1.103 124 N CB -0.694 37.773 38.487 -0.033 0.000 1.000 124 N HN 0.835 nan 8.380 nan 0.000 0.621 125 G N -0.635 108.154 108.800 -0.018 0.000 4.338 125 G HA2 -0.059 3.901 3.960 0.000 0.000 0.195 125 G HA3 -0.059 3.901 3.960 0.000 0.000 0.195 125 G C -0.418 174.480 174.900 -0.003 0.000 1.164 125 G CA 0.022 45.118 45.100 -0.007 0.000 0.872 125 G HN 0.161 nan 8.290 nan 0.000 0.301 126 K N 2.580 122.975 120.400 -0.009 0.000 2.524 126 K HA 0.407 4.727 4.320 0.000 0.000 0.279 126 K C -2.276 174.335 176.600 0.018 0.000 0.993 126 K CA -0.800 55.488 56.287 0.001 0.000 1.030 126 K CB 0.726 33.223 32.500 -0.005 0.000 0.891 126 K HN 0.191 nan 8.250 nan 0.000 0.488 127 P HA 0.197 nan 4.420 nan 0.000 0.276 127 P C -1.220 176.127 177.300 0.079 0.000 1.261 127 P CA -0.699 62.442 63.100 0.068 0.000 0.800 127 P CB 0.848 32.581 31.700 0.055 0.000 1.066 128 V N -3.107 116.883 119.914 0.126 0.000 2.711 128 V HA 0.476 4.596 4.120 0.000 0.000 0.304 128 V C -0.181 175.987 176.094 0.124 0.000 1.097 128 V CA -0.271 62.090 62.300 0.102 0.000 0.906 128 V CB 1.445 33.314 31.823 0.078 0.000 1.015 128 V HN 0.445 nan 8.190 nan 0.000 0.427 129 T N 1.362 115.968 114.554 0.087 0.000 3.044 129 T HA 0.115 4.465 4.350 0.000 0.000 0.260 129 T C 0.878 175.612 174.700 0.056 0.000 1.019 129 T CA 0.716 62.869 62.100 0.089 0.000 0.921 129 T CB -0.154 68.758 68.868 0.075 0.000 1.053 129 T HN 1.131 nan 8.240 nan 0.000 0.533 130 T N 1.334 115.912 114.554 0.039 0.000 2.825 130 T HA 0.403 4.753 4.350 0.000 0.000 0.270 130 T C 1.133 175.836 174.700 0.005 0.000 0.919 130 T CA 0.020 62.132 62.100 0.020 0.000 1.159 130 T CB -0.627 68.251 68.868 0.016 0.000 0.889 130 T HN 0.454 nan 8.240 nan 0.000 0.565 131 G N 1.892 110.696 108.800 0.007 0.000 2.274 131 G HA2 -0.020 3.940 3.960 0.000 0.000 0.251 131 G HA3 -0.020 3.940 3.960 0.000 0.000 0.251 131 G C -0.156 174.734 174.900 -0.016 0.000 0.836 131 G CA -0.016 45.080 45.100 -0.006 0.000 1.246 131 G HN 1.910 nan 8.290 nan 0.000 0.355 132 V N 2.655 122.576 119.914 0.013 0.000 2.614 132 V HA 0.744 4.864 4.120 0.000 0.000 0.281 132 V C 0.317 176.460 176.094 0.082 0.000 1.031 132 V CA 0.417 62.732 62.300 0.024 0.000 0.899 132 V CB 1.302 33.130 31.823 0.009 0.000 1.037 132 V HN 1.736 nan 8.190 nan 0.000 0.456 133 S N 5.040 120.786 115.700 0.076 0.000 2.694 133 S HA 0.883 5.353 4.470 0.000 0.000 0.278 133 S C -0.312 174.287 174.600 -0.001 0.000 1.152 133 S CA 0.009 58.242 58.200 0.055 0.000 1.010 133 S CB 1.788 65.017 63.200 0.047 0.000 1.104 133 S HN 1.284 nan 8.310 nan 0.000 0.547 134 E N -1.176 118.994 120.200 -0.051 0.000 2.423 134 E HA 0.479 4.829 4.350 0.000 0.000 0.280 134 E C -1.103 175.516 176.600 0.032 0.000 1.030 134 E CA -1.109 55.171 56.400 -0.200 0.000 0.812 134 E CB 1.034 30.309 29.700 -0.709 0.000 1.313 134 E HN 0.727 nan 8.360 nan 0.000 0.456 135 T N -1.341 113.277 114.554 0.106 0.000 2.824 135 T HA 0.510 4.860 4.350 0.000 0.000 0.277 135 T C 1.257 175.962 174.700 0.008 0.000 0.975 135 T CA -0.147 62.041 62.100 0.147 0.000 0.966 135 T CB 1.119 70.184 68.868 0.328 0.000 1.054 135 T HN 0.601 nan 8.240 nan 0.000 0.533 136 V N -1.736 118.135 119.914 -0.071 0.000 6.227 136 V HA 0.515 4.635 4.120 0.000 0.000 0.208 136 V C 0.142 176.170 176.094 -0.109 0.000 1.547 136 V CA -0.570 61.587 62.300 -0.240 0.000 0.816 136 V CB -0.659 30.915 31.823 -0.415 0.000 1.454 136 V HN 0.830 nan 8.190 nan 0.000 0.355 137 F N 1.065 121.032 119.950 0.028 0.000 2.430 137 F HA 0.589 5.116 4.527 0.000 0.000 0.362 137 F C -0.841 175.046 175.800 0.146 0.000 1.103 137 F CA -0.845 57.199 58.000 0.073 0.000 1.045 137 F CB 1.496 40.485 39.000 -0.018 0.000 1.276 137 F HN 0.208 nan 8.300 nan 0.000 0.444 138 L N 6.613 128.079 121.223 0.405 0.000 2.319 138 L HA 0.322 4.662 4.340 0.000 0.000 0.280 138 L C -2.046 174.999 176.870 0.291 0.000 1.099 138 L CA -1.790 53.235 54.840 0.309 0.000 0.828 138 L CB -0.041 42.209 42.059 0.318 0.000 1.150 138 L HN 0.262 nan 8.230 nan 0.000 0.442 139 P HA 0.213 nan 4.420 nan 0.000 0.275 139 P C -0.522 176.766 177.300 -0.020 0.000 1.227 139 P CA -0.400 62.773 63.100 0.121 0.000 0.781 139 P CB 1.172 32.950 31.700 0.130 0.000 0.906 140 R N 1.342 121.734 120.500 -0.179 0.000 2.603 140 R HA 0.261 4.601 4.340 0.000 0.000 0.231 140 R C 1.472 177.685 176.300 -0.144 0.000 1.263 140 R CA -0.584 55.419 56.100 -0.161 0.000 1.102 140 R CB 0.369 30.520 30.300 -0.249 0.000 1.527 140 R HN 0.461 nan 8.270 nan 0.000 0.554 141 E N 0.165 120.262 120.200 -0.171 0.000 2.318 141 E HA -0.098 4.252 4.350 0.000 0.000 0.193 141 E C 0.180 176.511 176.600 -0.449 0.000 0.998 141 E CA 0.830 57.109 56.400 -0.203 0.000 0.859 141 E CB 0.322 29.936 29.700 -0.143 0.000 0.812 141 E HN 0.544 nan 8.360 nan 0.000 0.492 142 D N -1.855 118.271 120.400 -0.456 0.000 2.349 142 D HA -0.073 4.567 4.640 0.000 0.000 0.214 142 D C -0.283 175.621 176.300 -0.661 0.000 1.063 142 D CA 0.087 53.746 54.000 -0.568 0.000 0.847 142 D CB 0.178 40.787 40.800 -0.319 0.000 0.933 142 D HN 0.072 nan 8.370 nan 0.000 0.513 143 H N -1.169 117.707 119.070 -0.322 0.000 3.007 143 H HA -0.107 4.449 4.556 0.000 0.000 0.267 143 H C -0.201 174.695 175.328 -0.719 0.000 1.266 143 H CA 0.183 55.953 56.048 -0.464 0.000 1.116 143 H CB -2.190 27.388 29.762 -0.307 0.000 1.282 143 H HN 0.324 nan 8.280 nan 0.000 0.372 144 L N -1.140 119.681 121.223 -0.669 0.000 2.693 144 L HA 0.696 5.036 4.340 0.000 0.000 0.253 144 L C 0.401 176.499 176.870 -1.287 0.000 1.155 144 L CA -0.840 53.514 54.840 -0.810 0.000 1.026 144 L CB 0.795 42.557 42.059 -0.495 0.000 1.817 144 L HN -0.033 nan 8.230 nan 0.000 0.556 145 F N -0.803 118.642 119.950 -0.843 0.000 2.599 145 F HA 0.576 5.103 4.527 0.000 0.000 0.311 145 F C -0.216 174.958 175.800 -1.044 0.000 1.076 145 F CA -0.682 56.742 58.000 -0.959 0.000 0.937 145 F CB 2.064 40.296 39.000 -1.280 0.000 1.282 145 F HN 0.185 nan 8.300 nan 0.000 0.460 146 R N 2.021 122.406 120.500 -0.192 0.000 2.750 146 R HA 0.711 5.051 4.340 0.000 0.000 0.281 146 R C -1.719 174.761 176.300 0.299 0.000 0.972 146 R CA -0.860 55.270 56.100 0.050 0.000 0.912 146 R CB 2.185 32.536 30.300 0.085 0.000 1.187 146 R HN 0.769 nan 8.270 nan 0.000 0.464 147 K N 3.238 123.797 120.400 0.265 0.000 2.569 147 K HA 0.297 4.617 4.320 0.000 0.000 0.259 147 K C -1.829 174.822 176.600 0.085 0.000 0.932 147 K CA -0.579 55.893 56.287 0.309 0.000 0.833 147 K CB 1.019 33.825 32.500 0.510 0.000 1.340 147 K HN 0.301 nan 8.250 nan 0.000 0.429 148 F N 1.328 121.397 119.950 0.198 0.000 2.483 148 F HA 0.498 5.025 4.527 -0.000 0.000 0.329 148 F C -0.084 175.620 175.800 -0.160 0.000 1.064 148 F CA -0.568 57.428 58.000 -0.006 0.000 0.986 148 F CB 1.570 40.425 39.000 -0.242 0.000 1.218 148 F HN 0.502 nan 8.300 nan 0.000 0.484 149 H N -0.096 118.872 119.070 -0.170 0.000 2.856 149 H HA 0.492 5.048 4.556 0.000 0.000 0.355 149 H C -1.607 173.775 175.328 0.090 0.000 1.079 149 H CA -0.754 55.292 56.048 -0.004 0.000 1.240 149 H CB 1.267 31.101 29.762 0.121 0.000 1.701 149 H HN 0.449 nan 8.280 nan 0.000 0.527 150 Y N 2.672 123.221 120.300 0.415 0.000 2.509 150 Y HA 0.547 5.097 4.550 0.000 0.000 0.341 150 Y C -0.901 174.913 175.900 -0.143 0.000 1.038 150 Y CA -1.197 57.025 58.100 0.203 0.000 1.089 150 Y CB 1.864 40.356 38.460 0.054 0.000 1.241 150 Y HN 0.429 nan 8.280 nan 0.000 0.468 151 L N 4.297 125.344 121.223 -0.294 0.000 2.541 151 L HA 0.607 4.947 4.340 0.000 0.000 0.266 151 L C -3.095 173.633 176.870 -0.237 0.000 0.966 151 L CA -1.821 52.654 54.840 -0.608 0.000 0.871 151 L CB 1.891 42.990 42.059 -1.600 0.000 1.232 151 L HN 0.288 nan 8.230 nan 0.000 0.408 152 P HA 0.499 nan 4.420 nan 0.000 0.274 152 P C -1.488 175.865 177.300 0.087 0.000 1.237 152 P CA 0.100 63.179 63.100 -0.036 0.000 0.793 152 P CB 0.607 32.261 31.700 -0.077 0.000 0.977 153 F N -0.171 119.672 119.950 -0.178 0.000 2.807 153 F HA 0.606 5.133 4.527 -0.000 0.000 0.316 153 F C -2.479 173.262 175.800 -0.099 0.000 1.162 153 F CA -1.371 56.554 58.000 -0.126 0.000 0.910 153 F CB 0.554 39.431 39.000 -0.206 0.000 1.314 153 F HN 0.024 nan 8.300 nan 0.000 0.454 154 L N 3.281 124.508 121.223 0.007 0.000 2.318 154 L HA 0.641 4.981 4.340 0.000 0.000 0.277 154 L C -2.494 174.418 176.870 0.069 0.000 1.008 154 L CA -2.233 52.548 54.840 -0.097 0.000 0.846 154 L CB 1.087 43.130 42.059 -0.027 0.000 1.220 154 L HN 0.382 nan 8.230 nan 0.000 0.423 155 P HA -0.102 nan 4.420 nan 0.000 0.235 155 P C -0.857 176.478 177.300 0.059 0.000 1.068 155 P CA 0.703 63.879 63.100 0.126 0.000 0.934 155 P CB 0.016 31.694 31.700 -0.037 0.000 0.863 156 S N 2.446 118.263 115.700 0.196 0.000 2.456 156 S HA 0.287 4.757 4.470 0.000 0.000 0.316 156 S C 1.179 175.859 174.600 0.133 0.000 1.089 156 S CA -0.341 57.936 58.200 0.128 0.000 1.101 156 S CB 0.432 63.745 63.200 0.189 0.000 0.995 156 S HN 0.413 nan 8.310 nan 0.000 0.468 157 T N 1.825 116.395 114.554 0.027 0.000 3.284 157 T HA 0.210 4.560 4.350 0.000 0.000 0.252 157 T C 0.309 175.087 174.700 0.130 0.000 1.144 157 T CA 0.333 62.487 62.100 0.090 0.000 1.021 157 T CB -0.158 68.737 68.868 0.043 0.000 0.984 157 T HN 0.590 nan 8.240 nan 0.000 0.545 158 E N 0.899 121.177 120.200 0.130 0.000 2.734 158 E HA 0.277 4.627 4.350 0.000 0.000 0.211 158 E C -0.790 175.894 176.600 0.140 0.000 0.991 158 E CA -0.190 56.279 56.400 0.115 0.000 1.065 158 E CB 0.659 30.407 29.700 0.079 0.000 1.047 158 E HN 0.600 nan 8.360 nan 0.000 0.470 159 D N -0.668 119.862 120.400 0.216 0.000 2.654 159 D HA 0.561 5.201 4.640 0.000 0.000 0.255 159 D C -0.774 175.715 176.300 0.314 0.000 1.101 159 D CA -0.865 53.282 54.000 0.245 0.000 1.116 159 D CB 2.056 43.069 40.800 0.356 0.000 1.348 159 D HN -0.287 nan 8.370 nan 0.000 0.609 160 V N 0.694 120.786 119.914 0.295 0.000 2.851 160 V HA 0.276 4.396 4.120 0.000 0.000 0.290 160 V C -1.750 174.541 176.094 0.328 0.000 1.330 160 V CA -0.656 61.893 62.300 0.415 0.000 0.944 160 V CB 1.278 33.313 31.823 0.353 0.000 1.090 160 V HN 0.425 nan 8.190 nan 0.000 0.436 161 Y N 2.132 122.615 120.300 0.305 0.000 2.524 161 Y HA 0.815 5.365 4.550 0.000 0.000 0.344 161 Y C 0.010 176.116 175.900 0.344 0.000 1.012 161 Y CA -1.343 56.920 58.100 0.271 0.000 1.068 161 Y CB 1.924 40.477 38.460 0.155 0.000 1.249 161 Y HN 0.551 nan 8.280 nan 0.000 0.468 162 D N -0.094 120.555 120.400 0.415 0.000 2.596 162 D HA 0.283 4.923 4.640 0.000 0.000 0.234 162 D C -1.501 174.861 176.300 0.102 0.000 1.181 162 D CA -0.319 53.843 54.000 0.270 0.000 0.856 162 D CB 2.913 43.822 40.800 0.182 0.000 1.498 162 D HN 0.569 nan 8.370 nan 0.000 0.446 163 c N 2.117 120.662 118.600 -0.092 0.000 2.362 163 c HA 0.466 5.036 4.570 0.000 0.000 0.309 163 c C 0.139 174.044 174.090 -0.309 0.000 1.110 163 c CA -0.675 55.400 56.329 -0.424 0.000 1.485 163 c CB -0.864 41.282 42.510 -0.606 0.000 1.949 163 c HN 0.583 nan 8.230 nan 0.000 0.419 164 R N 4.772 125.110 120.500 -0.270 0.000 2.248 164 R HA 0.633 4.973 4.340 0.000 0.000 0.328 164 R C -1.279 174.859 176.300 -0.270 0.000 1.067 164 R CA 0.075 56.051 56.100 -0.206 0.000 0.924 164 R CB 0.541 30.759 30.300 -0.137 0.000 1.013 164 R HN 0.573 nan 8.270 nan 0.000 0.454 165 V N 5.099 124.864 119.914 -0.249 0.000 2.656 165 V HA 0.388 4.508 4.120 0.000 0.000 0.307 165 V C -0.700 175.264 176.094 -0.217 0.000 1.051 165 V CA -0.761 61.369 62.300 -0.284 0.000 0.893 165 V CB 1.755 33.373 31.823 -0.343 0.000 0.999 165 V HN 0.975 nan 8.190 nan 0.000 0.426 166 E N 3.064 123.137 120.200 -0.211 0.000 2.275 166 E HA 0.698 5.048 4.350 0.000 0.000 0.270 166 E C -1.537 174.961 176.600 -0.170 0.000 0.882 166 E CA -0.836 55.472 56.400 -0.152 0.000 0.758 166 E CB 2.741 32.376 29.700 -0.110 0.000 1.195 166 E HN 0.743 nan 8.360 nan 0.000 0.419 167 H N 2.153 121.058 119.070 -0.275 0.000 2.895 167 H HA 0.276 4.832 4.556 0.000 0.000 0.373 167 H C -0.481 174.740 175.328 -0.178 0.000 1.174 167 H CA -1.012 54.821 56.048 -0.358 0.000 1.144 167 H CB 0.920 30.505 29.762 -0.295 0.000 1.793 167 H HN 0.645 nan 8.280 nan 0.000 0.551 168 W N 2.392 123.421 121.300 -0.451 0.000 2.848 168 W HA 0.065 4.725 4.660 0.000 0.000 0.241 168 W C 1.417 177.744 176.519 -0.320 0.000 1.289 168 W CA 1.077 58.219 57.345 -0.338 0.000 1.396 168 W CB -1.041 28.243 29.460 -0.293 0.000 1.138 168 W HN 0.790 nan 8.180 nan 0.000 0.677 169 G N -0.026 108.644 108.800 -0.216 0.000 2.603 169 G HA2 0.109 4.069 3.960 0.000 0.000 0.214 169 G HA3 0.109 4.069 3.960 0.000 0.000 0.214 169 G C 0.653 175.550 174.900 -0.005 0.000 1.140 169 G CA -0.098 44.968 45.100 -0.058 0.000 0.800 169 G HN -0.011 nan 8.290 nan 0.000 0.533 170 L N 0.435 121.656 121.223 -0.004 0.000 2.416 170 L HA 0.360 4.700 4.340 0.000 0.000 0.262 170 L C 0.670 177.543 176.870 0.005 0.000 1.093 170 L CA -0.925 53.913 54.840 -0.003 0.000 0.801 170 L CB 1.195 43.243 42.059 -0.018 0.000 1.191 170 L HN 0.010 nan 8.230 nan 0.000 0.459 171 D N 0.117 120.516 120.400 -0.002 0.000 2.355 171 D HA -0.022 4.618 4.640 0.000 0.000 0.233 171 D C 0.033 176.333 176.300 -0.001 0.000 0.997 171 D CA 0.786 54.786 54.000 0.001 0.000 0.920 171 D CB 0.279 41.076 40.800 -0.005 0.000 1.063 171 D HN 0.611 nan 8.370 nan 0.000 0.465 172 E N 2.275 122.469 120.200 -0.010 0.000 2.113 172 E HA 0.477 4.827 4.350 0.000 0.000 0.273 172 E C -2.647 173.937 176.600 -0.027 0.000 0.924 172 E CA -2.158 54.233 56.400 -0.016 0.000 0.764 172 E CB 1.283 30.973 29.700 -0.018 0.000 1.104 172 E HN -0.190 nan 8.360 nan 0.000 0.406 173 P HA -0.183 nan 4.420 nan 0.000 0.268 173 P C -0.899 176.363 177.300 -0.064 0.000 1.171 173 P CA 0.056 63.124 63.100 -0.054 0.000 0.761 173 P CB 0.282 31.949 31.700 -0.054 0.000 0.786 174 L N 3.400 124.570 121.223 -0.089 0.000 2.357 174 L HA 0.415 4.755 4.340 0.000 0.000 0.273 174 L C -0.604 176.208 176.870 -0.098 0.000 1.080 174 L CA -0.073 54.713 54.840 -0.090 0.000 0.803 174 L CB 0.610 42.604 42.059 -0.108 0.000 1.174 174 L HN 0.233 nan 8.230 nan 0.000 0.443 175 L N 4.940 126.121 121.223 -0.070 0.000 2.376 175 L HA 0.457 4.797 4.340 0.000 0.000 0.275 175 L C -0.550 176.310 176.870 -0.017 0.000 0.987 175 L CA -0.768 54.041 54.840 -0.052 0.000 0.828 175 L CB 1.522 43.561 42.059 -0.033 0.000 1.249 175 L HN 0.438 nan 8.230 nan 0.000 0.409 176 K N 2.728 123.121 120.400 -0.011 0.000 2.347 176 K HA 0.284 4.604 4.320 0.000 0.000 0.262 176 K C -0.545 176.151 176.600 0.159 0.000 1.052 176 K CA -0.716 55.598 56.287 0.045 0.000 0.946 176 K CB 1.025 33.520 32.500 -0.009 0.000 1.220 176 K HN 0.424 nan 8.250 nan 0.000 0.450 177 H N 1.391 120.506 119.070 0.075 0.000 2.679 177 H HA 0.287 4.843 4.556 0.000 0.000 0.369 177 H C -1.057 174.410 175.328 0.232 0.000 1.178 177 H CA 0.373 56.501 56.048 0.133 0.000 1.419 177 H CB 0.592 30.397 29.762 0.072 0.000 1.458 177 H HN 0.636 nan 8.280 nan 0.000 0.605 178 W N 2.955 123.980 121.300 -0.458 0.000 3.571 178 W HA 0.338 4.998 4.660 0.000 0.000 0.294 178 W C -1.784 174.495 176.519 -0.401 0.000 1.257 178 W CA -0.504 56.631 57.345 -0.349 0.000 1.206 178 W CB 1.055 30.447 29.460 -0.114 0.000 1.325 178 W HN 0.799 nan 8.180 nan 0.000 0.546 179 E N 5.253 124.798 120.200 -1.091 0.000 2.481 179 E HA 0.222 4.572 4.350 0.000 0.000 0.301 179 E C -1.550 174.457 176.600 -0.990 0.000 0.948 179 E CA -1.022 54.973 56.400 -0.676 0.000 0.804 179 E CB 0.967 30.526 29.700 -0.235 0.000 1.265 179 E HN 0.329 nan 8.360 nan 0.000 0.406 180 F N 3.639 123.147 119.950 -0.737 0.000 2.628 180 F HA 0.132 4.659 4.527 0.000 0.000 0.362 180 F C 0.842 176.505 175.800 -0.228 0.000 1.148 180 F CA 1.451 59.241 58.000 -0.351 0.000 1.352 180 F CB 0.412 39.474 39.000 0.103 0.000 1.081 180 F HN 0.826 nan 8.300 nan 0.000 0.605 181 D N 3.044 122.762 120.400 -1.137 0.000 2.956 181 D HA -0.065 4.575 4.640 0.000 0.000 0.240 181 D C -0.886 175.195 176.300 -0.365 0.000 1.141 181 D CA 1.242 54.809 54.000 -0.721 0.000 0.820 181 D CB -1.138 39.474 40.800 -0.313 0.000 0.988 181 D HN 1.155 nan 8.370 nan 0.000 0.417 182 A N 0.000 122.578 122.820 -0.403 0.000 2.254 182 A HA 0.000 4.320 4.320 0.000 0.000 0.244 182 A CA 0.000 51.860 52.037 -0.296 0.000 0.836 182 A CB 0.000 18.831 19.000 -0.281 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486