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 1jwu_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 0.000 176.520 176.600 -0.133 0.000 1.382 3 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 3 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 4 E N 0.219 120.307 120.200 -0.188 0.000 2.520 4 E HA 0.168 4.516 4.350 -0.003 0.000 0.201 4 E C -0.260 175.945 176.600 -0.658 0.000 0.894 4 E CA -0.103 56.059 56.400 -0.395 0.000 1.161 4 E CB 0.744 30.226 29.700 -0.363 0.000 1.137 4 E HN 0.355 nan 8.360 nan 0.000 0.510 5 H N -0.533 118.483 119.070 -0.091 0.000 2.928 5 H HA 0.505 5.059 4.556 -0.003 0.000 0.371 5 H C -1.069 174.134 175.328 -0.207 0.000 1.186 5 H CA -0.642 55.281 56.048 -0.208 0.000 1.134 5 H CB 2.130 31.785 29.762 -0.179 0.000 1.824 5 H HN -0.151 nan 8.280 nan 0.000 0.554 6 V N 3.211 123.015 119.914 -0.184 0.000 2.668 6 V HA 0.330 4.448 4.120 -0.003 0.000 0.304 6 V C -0.132 175.859 176.094 -0.171 0.000 1.071 6 V CA -0.535 61.680 62.300 -0.141 0.000 0.894 6 V CB 2.126 33.875 31.823 -0.123 0.000 1.008 6 V HN 0.519 nan 8.190 nan 0.000 0.425 7 I N 5.709 126.245 120.570 -0.056 0.000 2.378 7 I HA 0.551 4.719 4.170 -0.003 0.000 0.291 7 I C -0.750 175.320 176.117 -0.078 0.000 0.992 7 I CA -0.402 60.906 61.300 0.013 0.000 1.154 7 I CB 1.726 39.823 38.000 0.161 0.000 1.315 7 I HN 0.446 nan 8.210 nan 0.000 0.448 8 I N 5.929 126.404 120.570 -0.158 0.000 2.436 8 I HA 0.287 4.455 4.170 -0.003 0.000 0.289 8 I C -0.312 175.450 176.117 -0.592 0.000 1.010 8 I CA -0.605 60.524 61.300 -0.285 0.000 1.098 8 I CB 1.940 39.823 38.000 -0.195 0.000 1.266 8 I HN 0.560 nan 8.210 nan 0.000 0.434 9 Q N 5.724 125.064 119.800 -0.767 0.000 2.360 9 Q HA 0.678 5.016 4.340 -0.003 0.000 0.254 9 Q C -1.188 174.422 176.000 -0.650 0.000 0.975 9 Q CA -0.564 54.539 55.803 -1.167 0.000 0.912 9 Q CB 1.421 29.498 28.738 -1.101 0.000 1.212 9 Q HN 0.811 nan 8.270 nan 0.000 0.452 10 A N 4.771 127.249 122.820 -0.570 0.000 2.343 10 A HA 0.646 4.964 4.320 -0.003 0.000 0.316 10 A C -1.141 176.276 177.584 -0.278 0.000 1.104 10 A CA -0.642 51.216 52.037 -0.298 0.000 0.768 10 A CB 1.024 19.942 19.000 -0.137 0.000 1.213 10 A HN 0.868 nan 8.150 nan 0.000 0.456 11 E N 0.780 120.901 120.200 -0.131 0.000 2.408 11 E HA 0.818 5.166 4.350 -0.003 0.000 0.275 11 E C -1.214 175.470 176.600 0.140 0.000 0.935 11 E CA -0.754 55.603 56.400 -0.072 0.000 0.775 11 E CB 2.092 31.751 29.700 -0.068 0.000 1.277 11 E HN 0.941 nan 8.360 nan 0.000 0.455 12 F N -1.066 118.959 119.950 0.124 0.000 2.741 12 F HA 0.675 5.200 4.527 -0.004 0.000 0.311 12 F C -2.221 173.681 175.800 0.169 0.000 1.149 12 F CA -1.235 56.846 58.000 0.136 0.000 0.930 12 F CB 1.209 40.291 39.000 0.136 0.000 1.312 12 F HN 0.556 nan 8.300 nan 0.000 0.450 13 Y N 2.341 122.877 120.300 0.393 0.000 2.457 13 Y HA 0.767 5.315 4.550 -0.003 0.000 0.343 13 Y C -2.044 174.032 175.900 0.293 0.000 0.994 13 Y CA -1.331 56.931 58.100 0.270 0.000 1.031 13 Y CB 2.075 40.616 38.460 0.135 0.000 1.246 13 Y HN 0.943 nan 8.280 nan 0.000 0.449 14 L N 6.320 127.413 121.223 -0.216 0.000 2.406 14 L HA 0.595 4.933 4.340 -0.003 0.000 0.272 14 L C -1.799 175.003 176.870 -0.113 0.000 0.980 14 L CA -0.354 54.443 54.840 -0.072 0.000 0.831 14 L CB 1.392 43.398 42.059 -0.089 0.000 1.253 14 L HN 0.669 nan 8.230 nan 0.000 0.406 15 N N 5.070 123.809 118.700 0.065 0.000 2.466 15 N HA 0.602 5.340 4.740 -0.003 0.000 0.294 15 N C -2.103 173.423 175.510 0.027 0.000 1.129 15 N CA -1.396 51.709 53.050 0.091 0.000 0.931 15 N CB 1.785 40.372 38.487 0.166 0.000 1.193 15 N HN 0.503 nan 8.380 nan 0.000 0.500 16 P HA 0.226 nan 4.420 nan 0.000 0.261 16 P C -0.594 176.724 177.300 0.030 0.000 1.352 16 P CA 0.189 63.310 63.100 0.035 0.000 0.891 16 P CB 0.408 32.115 31.700 0.011 0.000 1.383 17 D N 1.134 121.543 120.400 0.015 0.000 2.350 17 D HA -0.131 4.507 4.640 -0.003 0.000 0.216 17 D C 0.834 177.117 176.300 -0.029 0.000 0.968 17 D CA 0.549 54.563 54.000 0.022 0.000 0.894 17 D CB -0.425 40.405 40.800 0.050 0.000 0.909 17 D HN 0.343 nan 8.370 nan 0.000 0.520 18 Q N -0.846 118.898 119.800 -0.094 0.000 2.435 18 Q HA -0.215 4.123 4.340 -0.003 0.000 0.312 18 Q C -0.830 174.970 176.000 -0.333 0.000 1.333 18 Q CA 0.316 56.000 55.803 -0.200 0.000 0.883 18 Q CB -2.676 26.134 28.738 0.119 0.000 1.170 18 Q HN 0.088 nan 8.270 nan 0.000 0.443 19 S N -0.214 115.254 115.700 -0.387 0.000 2.585 19 S HA 0.815 5.283 4.470 -0.003 0.000 0.277 19 S C 0.374 174.766 174.600 -0.347 0.000 1.241 19 S CA -0.020 58.061 58.200 -0.198 0.000 1.041 19 S CB 1.819 65.013 63.200 -0.011 0.000 0.987 19 S HN 0.592 nan 8.310 nan 0.000 0.512 20 G N 0.905 109.587 108.800 -0.196 0.000 2.667 20 G HA2 0.623 4.581 3.960 -0.003 0.000 0.298 20 G HA3 0.623 4.581 3.960 -0.003 0.000 0.298 20 G C -1.710 172.971 174.900 -0.364 0.000 1.377 20 G CA -0.523 44.443 45.100 -0.224 0.000 0.964 20 G HN 0.595 nan 8.290 nan 0.000 0.493 21 E N 0.137 119.946 120.200 -0.651 0.000 2.372 21 E HA 0.642 4.990 4.350 -0.003 0.000 0.279 21 E C -2.254 174.236 176.600 -0.183 0.000 0.946 21 E CA -0.842 55.272 56.400 -0.475 0.000 0.769 21 E CB 2.587 31.808 29.700 -0.799 0.000 1.230 21 E HN 0.347 nan 8.360 nan 0.000 0.442 22 F N 5.069 124.955 119.950 -0.107 0.000 2.607 22 F HA 0.541 5.066 4.527 -0.004 0.000 0.322 22 F C -1.584 174.222 175.800 0.010 0.000 1.176 22 F CA -0.387 57.606 58.000 -0.013 0.000 0.977 22 F CB 1.283 40.334 39.000 0.084 0.000 1.242 22 F HN 0.579 nan 8.300 nan 0.000 0.465 23 M N 4.160 123.594 119.600 -0.277 0.000 2.644 23 M HA 0.686 5.164 4.480 -0.003 0.000 0.273 23 M C -2.329 173.683 176.300 -0.481 0.000 1.253 23 M CA -0.558 54.596 55.300 -0.243 0.000 0.852 23 M CB 2.251 34.819 32.600 -0.054 0.000 1.708 23 M HN 0.278 nan 8.290 nan 0.000 0.471 24 F N 0.607 120.076 119.950 -0.802 0.000 2.480 24 F HA 0.711 5.236 4.527 -0.003 0.000 0.329 24 F C -0.549 175.085 175.800 -0.276 0.000 1.091 24 F CA -0.225 57.423 58.000 -0.586 0.000 0.972 24 F CB 1.637 40.191 39.000 -0.744 0.000 1.150 24 F HN 0.659 nan 8.300 nan 0.000 0.467 25 D N 2.519 122.884 120.400 -0.058 0.000 2.646 25 D HA 0.267 4.905 4.640 -0.003 0.000 0.245 25 D C -1.784 174.595 176.300 0.133 0.000 1.099 25 D CA -0.274 53.751 54.000 0.040 0.000 0.849 25 D CB 1.857 42.638 40.800 -0.031 0.000 1.448 25 D HN 0.331 nan 8.370 nan 0.000 0.489 26 F N 3.310 123.287 119.950 0.044 0.000 2.496 26 F HA 0.224 4.750 4.527 -0.003 0.000 0.341 26 F C -0.158 175.679 175.800 0.063 0.000 1.134 26 F CA -0.667 57.359 58.000 0.044 0.000 0.968 26 F CB 0.691 39.702 39.000 0.018 0.000 1.205 26 F HN 0.211 nan 8.300 nan 0.000 0.436 27 D N 4.653 124.797 120.400 -0.427 0.000 2.701 27 D HA -0.194 4.444 4.640 -0.003 0.000 0.235 27 D C 1.254 177.548 176.300 -0.010 0.000 1.155 27 D CA 1.858 55.715 54.000 -0.239 0.000 0.649 27 D CB -1.090 39.552 40.800 -0.263 0.000 1.050 27 D HN 1.225 nan 8.370 nan 0.000 0.425 28 G N -0.873 107.940 108.800 0.022 0.000 2.241 28 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.244 28 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.244 28 G C -0.144 174.843 174.900 0.145 0.000 0.998 28 G CA 0.254 45.405 45.100 0.085 0.000 0.621 28 G HN 0.451 nan 8.290 nan 0.000 0.519 29 D N 1.291 121.797 120.400 0.177 0.000 2.233 29 D HA 0.385 5.023 4.640 -0.003 0.000 0.240 29 D C 0.378 176.814 176.300 0.226 0.000 1.074 29 D CA -0.296 53.826 54.000 0.203 0.000 0.838 29 D CB 1.513 42.454 40.800 0.234 0.000 1.124 29 D HN 0.534 nan 8.370 nan 0.000 0.475 30 E N 2.657 122.980 120.200 0.206 0.000 2.415 30 E HA -0.021 4.327 4.350 -0.003 0.000 0.263 30 E C 0.577 177.352 176.600 0.291 0.000 0.995 30 E CA -0.060 56.464 56.400 0.207 0.000 0.915 30 E CB 0.628 30.453 29.700 0.208 0.000 0.951 30 E HN 0.455 nan 8.360 nan 0.000 0.449 31 I N 4.610 125.329 120.570 0.250 0.000 2.628 31 I HA 0.081 4.249 4.170 -0.003 0.000 0.255 31 I C 0.373 176.812 176.117 0.537 0.000 1.119 31 I CA 0.398 61.924 61.300 0.377 0.000 1.448 31 I CB 0.026 38.203 38.000 0.294 0.000 1.133 31 I HN 0.505 nan 8.210 nan 0.000 0.438 32 F N -0.102 119.945 119.950 0.161 0.000 2.799 32 F HA 0.442 4.967 4.527 -0.004 0.000 0.316 32 F C -1.104 174.705 175.800 0.015 0.000 1.155 32 F CA -1.269 56.693 58.000 -0.064 0.000 0.916 32 F CB 0.709 39.386 39.000 -0.537 0.000 1.294 32 F HN -0.028 nan 8.300 nan 0.000 0.447 33 H N -0.349 118.840 119.070 0.197 0.000 2.946 33 H HA 0.829 5.382 4.556 -0.004 0.000 0.365 33 H C -1.974 173.524 175.328 0.283 0.000 1.197 33 H CA -1.250 54.903 56.048 0.176 0.000 1.131 33 H CB 1.642 31.467 29.762 0.105 0.000 1.849 33 H HN 0.687 nan 8.280 nan 0.000 0.555 34 V N 1.763 121.948 119.914 0.451 0.000 2.394 34 V HA 0.023 4.141 4.120 -0.003 0.000 0.282 34 V C 0.276 176.537 176.094 0.278 0.000 1.031 34 V CA -0.530 61.939 62.300 0.283 0.000 0.881 34 V CB 1.231 33.190 31.823 0.227 0.000 0.982 34 V HN 0.762 nan 8.190 nan 0.000 0.451 35 D N 5.583 126.091 120.400 0.180 0.000 2.342 35 D HA 0.066 4.704 4.640 -0.003 0.000 0.260 35 D C 1.090 177.455 176.300 0.109 0.000 1.278 35 D CA -0.290 53.810 54.000 0.166 0.000 0.910 35 D CB 1.130 41.993 40.800 0.105 0.000 1.079 35 D HN 0.339 nan 8.370 nan 0.000 0.496 36 M N 3.101 122.766 119.600 0.109 0.000 2.267 36 M HA -0.133 4.345 4.480 -0.003 0.000 0.263 36 M C 1.775 178.112 176.300 0.062 0.000 1.063 36 M CA 0.820 56.168 55.300 0.080 0.000 1.090 36 M CB -1.043 31.606 32.600 0.081 0.000 1.392 36 M HN 0.495 nan 8.290 nan 0.000 0.422 37 A N 0.288 123.145 122.820 0.062 0.000 1.871 37 A HA -0.045 4.273 4.320 -0.003 0.000 0.211 37 A C 2.170 179.777 177.584 0.038 0.000 1.207 37 A CA 0.847 52.913 52.037 0.049 0.000 0.620 37 A CB -0.235 18.796 19.000 0.051 0.000 0.860 37 A HN 0.421 nan 8.150 nan 0.000 0.450 38 K N -0.175 120.248 120.400 0.039 0.000 2.432 38 K HA 0.051 4.369 4.320 -0.003 0.000 0.196 38 K C -0.500 176.110 176.600 0.016 0.000 1.038 38 K CA 0.388 56.691 56.287 0.027 0.000 0.986 38 K CB 0.003 32.520 32.500 0.028 0.000 0.782 38 K HN 0.402 nan 8.250 nan 0.000 0.485 39 K N 1.877 122.289 120.400 0.020 0.000 3.244 39 K HA -0.208 4.110 4.320 -0.003 0.000 0.270 39 K C -0.964 175.629 176.600 -0.012 0.000 1.016 39 K CA 0.971 57.260 56.287 0.004 0.000 0.754 39 K CB -1.734 30.761 32.500 -0.008 0.000 1.326 39 K HN 0.529 nan 8.250 nan 0.000 0.465 40 E N -1.467 118.731 120.200 -0.003 0.000 2.390 40 E HA 0.359 4.707 4.350 -0.003 0.000 0.277 40 E C -0.947 175.621 176.600 -0.052 0.000 0.939 40 E CA -1.204 55.180 56.400 -0.026 0.000 0.769 40 E CB 1.321 31.011 29.700 -0.017 0.000 1.251 40 E HN -0.027 nan 8.360 nan 0.000 0.450 41 T N 1.227 115.710 114.554 -0.119 0.000 2.834 41 T HA 0.278 4.626 4.350 -0.003 0.000 0.298 41 T C -0.126 174.323 174.700 -0.419 0.000 0.966 41 T CA -0.475 61.434 62.100 -0.319 0.000 1.141 41 T CB 0.618 69.143 68.868 -0.571 0.000 0.905 41 T HN 0.436 nan 8.240 nan 0.000 0.535 42 V N 3.497 123.122 119.914 -0.481 0.000 2.378 42 V HA 0.618 4.736 4.120 -0.003 0.000 0.288 42 V C -1.055 174.777 176.094 -0.437 0.000 1.016 42 V CA -1.274 60.784 62.300 -0.403 0.000 0.840 42 V CB 0.391 31.999 31.823 -0.358 0.000 0.994 42 V HN 0.862 nan 8.190 nan 0.000 0.431 43 W N 4.332 125.632 121.300 -0.001 0.000 2.202 43 W HA 0.600 5.258 4.660 -0.004 0.000 0.332 43 W C 1.534 178.096 176.519 0.071 0.000 1.263 43 W CA -0.442 56.974 57.345 0.118 0.000 1.223 43 W CB 0.846 30.363 29.460 0.095 0.000 1.128 43 W HN 0.660 nan 8.180 nan 0.000 0.573 44 R N 1.420 122.142 120.500 0.369 0.000 2.092 44 R HA 0.078 4.416 4.340 -0.003 0.000 0.231 44 R C -0.116 176.174 176.300 -0.016 0.000 1.119 44 R CA 1.384 57.602 56.100 0.197 0.000 0.970 44 R CB -0.369 30.106 30.300 0.292 0.000 0.864 44 R HN 0.523 nan 8.270 nan 0.000 0.440 45 L N 0.806 121.873 121.223 -0.260 0.000 2.381 45 L HA 0.275 4.613 4.340 -0.003 0.000 0.274 45 L C 0.944 177.570 176.870 -0.406 0.000 0.988 45 L CA -0.716 53.823 54.840 -0.501 0.000 0.824 45 L CB 1.817 43.288 42.059 -0.979 0.000 1.263 45 L HN 0.131 nan 8.230 nan 0.000 0.410 46 E N 3.255 123.317 120.200 -0.230 0.000 2.164 46 E HA -0.292 4.056 4.350 -0.003 0.000 0.206 46 E C 1.276 177.696 176.600 -0.301 0.000 1.032 46 E CA 2.653 58.944 56.400 -0.181 0.000 0.832 46 E CB 0.297 29.907 29.700 -0.150 0.000 0.742 46 E HN 0.846 nan 8.360 nan 0.000 0.460 47 E N -0.368 119.618 120.200 -0.358 0.000 2.070 47 E HA -0.210 4.138 4.350 -0.003 0.000 0.197 47 E C 2.177 178.494 176.600 -0.472 0.000 1.004 47 E CA 1.436 57.592 56.400 -0.408 0.000 0.805 47 E CB -0.743 28.855 29.700 -0.171 0.000 0.744 47 E HN 0.235 nan 8.360 nan 0.000 0.451 48 F N 1.753 121.521 119.950 -0.304 0.000 2.115 48 F HA -0.097 4.428 4.527 -0.002 0.000 0.300 48 F C 2.657 177.838 175.800 -1.030 0.000 1.092 48 F CA 1.237 59.017 58.000 -0.367 0.000 1.245 48 F CB -1.538 37.448 39.000 -0.024 0.000 0.995 48 F HN 0.165 nan 8.300 nan 0.000 0.481 49 G N -0.712 107.389 108.800 -1.165 0.000 2.535 49 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.218 49 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.218 49 G C 1.840 176.234 174.900 -0.844 0.000 1.122 49 G CA 0.251 44.389 45.100 -1.604 0.000 0.769 49 G HN 0.300 nan 8.290 nan 0.000 0.549 50 R N -1.172 118.844 120.500 -0.808 0.000 2.280 50 R HA 0.189 4.527 4.340 -0.003 0.000 0.195 50 R C 1.015 176.968 176.300 -0.578 0.000 0.935 50 R CA 0.211 55.885 56.100 -0.710 0.000 1.033 50 R CB 0.081 29.864 30.300 -0.862 0.000 0.964 50 R HN 0.419 nan 8.270 nan 0.000 0.489 51 F N -0.859 118.933 119.950 -0.263 0.000 2.724 51 F HA 0.439 4.964 4.527 -0.003 0.000 0.306 51 F C 0.653 176.322 175.800 -0.219 0.000 1.100 51 F CA -0.656 57.226 58.000 -0.196 0.000 1.255 51 F CB 0.488 39.401 39.000 -0.146 0.000 1.072 51 F HN -0.163 nan 8.300 nan 0.000 0.589 52 A N -0.408 122.279 122.820 -0.223 0.000 2.588 52 A HA 0.815 5.133 4.320 -0.003 0.000 0.290 52 A C -0.632 176.826 177.584 -0.209 0.000 1.136 52 A CA -0.093 51.842 52.037 -0.171 0.000 0.681 52 A CB 1.078 20.022 19.000 -0.094 0.000 1.282 52 A HN 0.074 nan 8.150 nan 0.000 0.421 53 S N -0.844 114.909 115.700 0.088 0.000 2.638 53 S HA 0.870 5.338 4.470 -0.003 0.000 0.274 53 S C -1.271 173.500 174.600 0.286 0.000 1.157 53 S CA -0.565 57.793 58.200 0.263 0.000 0.826 53 S CB 1.612 64.870 63.200 0.097 0.000 1.139 53 S HN 1.910 nan 8.310 nan 0.000 0.474 54 F N 0.716 120.647 119.950 -0.031 0.000 2.615 54 F HA 0.484 5.009 4.527 -0.004 0.000 0.312 54 F C -0.722 174.977 175.800 -0.170 0.000 1.119 54 F CA -0.670 57.199 58.000 -0.219 0.000 0.979 54 F CB 1.944 40.555 39.000 -0.647 0.000 1.266 54 F HN 0.882 nan 8.300 nan 0.000 0.444 55 E N 4.916 124.524 120.200 -0.988 0.000 1.814 55 E HA 0.390 4.738 4.350 -0.003 0.000 0.264 55 E C 0.854 176.929 176.600 -0.874 0.000 1.179 55 E CA 0.371 56.345 56.400 -0.710 0.000 0.972 55 E CB 0.726 30.119 29.700 -0.511 0.000 1.077 55 E HN 0.851 nan 8.360 nan 0.000 0.417 56 A N 3.857 126.403 122.820 -0.457 0.000 1.940 56 A HA -0.334 3.984 4.320 -0.003 0.000 0.221 56 A C 2.042 179.502 177.584 -0.206 0.000 1.190 56 A CA 1.972 53.895 52.037 -0.189 0.000 0.647 56 A CB -0.395 18.563 19.000 -0.070 0.000 0.821 56 A HN 0.654 nan 8.150 nan 0.000 0.457 57 Q N -0.508 119.171 119.800 -0.202 0.000 2.152 57 Q HA -0.118 4.220 4.340 -0.003 0.000 0.206 57 Q C 1.940 177.841 176.000 -0.164 0.000 0.985 57 Q CA 2.021 57.736 55.803 -0.146 0.000 0.863 57 Q CB -0.933 27.731 28.738 -0.123 0.000 0.904 57 Q HN 0.611 nan 8.270 nan 0.000 0.422 58 G N -0.571 108.079 108.800 -0.250 0.000 2.448 58 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.219 58 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.219 58 G C 1.404 176.204 174.900 -0.167 0.000 1.127 58 G CA 0.820 45.801 45.100 -0.199 0.000 0.766 58 G HN 0.506 nan 8.290 nan 0.000 0.552 59 A N 0.821 123.468 122.820 -0.289 0.000 1.933 59 A HA 0.074 4.392 4.320 -0.003 0.000 0.218 59 A C 2.304 179.790 177.584 -0.164 0.000 1.175 59 A CA 1.103 52.823 52.037 -0.528 0.000 0.628 59 A CB -0.307 18.160 19.000 -0.889 0.000 0.814 59 A HN 0.278 nan 8.150 nan 0.000 0.444 60 L N -0.611 120.556 121.223 -0.093 0.000 2.127 60 L HA -0.197 4.141 4.340 -0.003 0.000 0.211 60 L C 2.939 179.813 176.870 0.006 0.000 1.089 60 L CA 1.945 56.776 54.840 -0.015 0.000 0.757 60 L CB -1.762 40.288 42.059 -0.015 0.000 0.899 60 L HN 0.477 nan 8.230 nan 0.000 0.434 61 A N -0.079 122.738 122.820 -0.006 0.000 1.930 61 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 61 A C 2.128 179.740 177.584 0.046 0.000 1.175 61 A CA 1.691 53.736 52.037 0.014 0.000 0.627 61 A CB -0.511 18.494 19.000 0.008 0.000 0.815 61 A HN 0.391 nan 8.150 nan 0.000 0.443 62 N N 0.052 118.803 118.700 0.085 0.000 2.188 62 N HA -0.077 4.661 4.740 -0.003 0.000 0.184 62 N C 1.443 177.033 175.510 0.134 0.000 1.018 62 N CA 1.162 54.302 53.050 0.150 0.000 0.858 62 N CB -0.231 38.434 38.487 0.297 0.000 0.989 62 N HN 0.367 nan 8.380 nan 0.000 0.426 63 I N 0.703 121.350 120.570 0.128 0.000 2.315 63 I HA -0.133 4.035 4.170 -0.003 0.000 0.248 63 I C 2.121 178.253 176.117 0.025 0.000 1.117 63 I CA 0.662 62.034 61.300 0.121 0.000 1.404 63 I CB -1.468 36.618 38.000 0.143 0.000 1.071 63 I HN 0.048 nan 8.210 nan 0.000 0.419 64 A N 0.764 123.587 122.820 0.004 0.000 1.858 64 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 64 A C 2.531 180.078 177.584 -0.061 0.000 1.190 64 A CA 1.887 53.895 52.037 -0.048 0.000 0.617 64 A CB -0.997 17.991 19.000 -0.020 0.000 0.827 64 A HN 0.229 nan 8.150 nan 0.000 0.443 65 V N 0.844 120.751 119.914 -0.013 0.000 2.343 65 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 65 V C 2.160 178.246 176.094 -0.014 0.000 1.051 65 V CA 2.246 64.543 62.300 -0.006 0.000 1.036 65 V CB -0.867 30.971 31.823 0.025 0.000 0.654 65 V HN 0.519 nan 8.190 nan 0.000 0.451 66 D N 0.029 120.434 120.400 0.008 0.000 2.104 66 D HA -0.210 4.428 4.640 -0.003 0.000 0.194 66 D C 2.134 178.407 176.300 -0.045 0.000 0.994 66 D CA 1.639 55.658 54.000 0.031 0.000 0.830 66 D CB -0.189 40.679 40.800 0.115 0.000 0.959 66 D HN 0.447 nan 8.370 nan 0.000 0.452 67 K N 0.901 121.155 120.400 -0.244 0.000 2.009 67 K HA -0.153 4.165 4.320 -0.003 0.000 0.210 67 K C 2.108 178.578 176.600 -0.216 0.000 1.049 67 K CA 1.515 57.495 56.287 -0.511 0.000 0.929 67 K CB -0.112 31.806 32.500 -0.970 0.000 0.714 67 K HN 0.016 nan 8.250 nan 0.000 0.440 68 A N 1.560 124.291 122.820 -0.148 0.000 1.908 68 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 68 A C 1.838 179.397 177.584 -0.043 0.000 1.181 68 A CA 2.025 54.017 52.037 -0.076 0.000 0.627 68 A CB -0.795 18.174 19.000 -0.053 0.000 0.818 68 A HN 0.435 nan 8.150 nan 0.000 0.445 69 N N -0.347 118.334 118.700 -0.031 0.000 2.166 69 N HA -0.130 4.608 4.740 -0.003 0.000 0.186 69 N C 1.544 177.053 175.510 -0.002 0.000 1.019 69 N CA 1.394 54.438 53.050 -0.010 0.000 0.856 69 N CB -0.572 37.917 38.487 0.004 0.000 0.993 69 N HN 0.455 nan 8.380 nan 0.000 0.426 70 L N 1.919 123.150 121.223 0.013 0.000 2.017 70 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 70 L C 1.877 178.760 176.870 0.021 0.000 1.073 70 L CA 1.765 56.633 54.840 0.047 0.000 0.745 70 L CB -0.583 41.551 42.059 0.126 0.000 0.894 70 L HN 0.071 nan 8.230 nan 0.000 0.432 71 E N 0.021 120.227 120.200 0.010 0.000 2.085 71 E HA -0.252 4.096 4.350 -0.003 0.000 0.194 71 E C 2.375 178.961 176.600 -0.023 0.000 0.994 71 E CA 1.941 58.349 56.400 0.013 0.000 0.801 71 E CB -0.425 29.283 29.700 0.013 0.000 0.743 71 E HN 0.621 nan 8.360 nan 0.000 0.453 72 I N 0.698 121.251 120.570 -0.029 0.000 2.179 72 I HA -0.267 3.901 4.170 -0.003 0.000 0.242 72 I C 2.506 178.578 176.117 -0.076 0.000 1.088 72 I CA 0.939 62.213 61.300 -0.045 0.000 1.357 72 I CB -0.211 37.771 38.000 -0.030 0.000 1.051 72 I HN 0.095 nan 8.210 nan 0.000 0.409 73 M N -0.215 119.348 119.600 -0.062 0.000 2.175 73 M HA -0.122 4.356 4.480 -0.003 0.000 0.264 73 M C 2.416 178.639 176.300 -0.127 0.000 1.063 73 M CA 1.703 56.958 55.300 -0.075 0.000 1.119 73 M CB -1.485 31.090 32.600 -0.040 0.000 1.377 73 M HN 0.209 nan 8.290 nan 0.000 0.415 74 T N 0.514 114.989 114.554 -0.131 0.000 2.684 74 T HA -0.189 4.159 4.350 -0.003 0.000 0.267 74 T C 1.909 176.276 174.700 -0.555 0.000 1.036 74 T CA 1.682 63.657 62.100 -0.209 0.000 1.148 74 T CB -0.118 68.705 68.868 -0.074 0.000 0.863 74 T HN 0.376 nan 8.240 nan 0.000 0.436 75 K N 1.173 121.251 120.400 -0.536 0.000 2.025 75 K HA -0.106 4.212 4.320 -0.003 0.000 0.207 75 K C 2.468 178.812 176.600 -0.427 0.000 1.049 75 K CA 1.120 56.989 56.287 -0.696 0.000 0.933 75 K CB -0.065 32.278 32.500 -0.261 0.000 0.714 75 K HN 0.337 nan 8.250 nan 0.000 0.438 76 R N 0.424 120.784 120.500 -0.234 0.000 2.280 76 R HA -0.008 4.330 4.340 -0.003 0.000 0.207 76 R C 1.557 177.777 176.300 -0.133 0.000 1.043 76 R CA 1.349 57.361 56.100 -0.145 0.000 1.006 76 R CB -0.229 30.020 30.300 -0.087 0.000 0.885 76 R HN 0.146 nan 8.270 nan 0.000 0.467 77 S N 0.271 115.867 115.700 -0.172 0.000 2.631 77 S HA 0.037 4.505 4.470 -0.003 0.000 0.217 77 S C 0.058 174.593 174.600 -0.108 0.000 0.958 77 S CA -0.051 58.081 58.200 -0.114 0.000 0.920 77 S CB -0.271 62.871 63.200 -0.097 0.000 0.776 77 S HN 0.494 nan 8.310 nan 0.000 0.517 78 N N 0.768 119.367 118.700 -0.170 0.000 2.754 78 N HA -0.214 4.524 4.740 -0.003 0.000 0.248 78 N C -1.062 174.494 175.510 0.077 0.000 1.093 78 N CA 0.844 53.871 53.050 -0.039 0.000 0.699 78 N CB -2.458 36.049 38.487 0.033 0.000 1.016 78 N HN 0.619 nan 8.380 nan 0.000 0.552 79 Y N -3.436 116.862 120.300 -0.004 0.000 3.234 79 Y HA -0.296 4.252 4.550 -0.003 0.000 0.207 79 Y C 0.296 176.190 175.900 -0.010 0.000 1.316 79 Y CA 0.946 59.043 58.100 -0.006 0.000 1.309 79 Y CB -2.458 35.996 38.460 -0.009 0.000 1.408 79 Y HN 0.121 nan 8.280 nan 0.000 0.544 80 T N 3.344 117.921 114.554 0.039 0.000 2.727 80 T HA 0.282 4.630 4.350 -0.003 0.000 0.295 80 T C -1.214 173.501 174.700 0.026 0.000 0.915 80 T CA -0.989 61.128 62.100 0.029 0.000 1.066 80 T CB 0.808 69.677 68.868 0.002 0.000 0.891 80 T HN 0.197 nan 8.240 nan 0.000 0.516 81 P HA 0.355 nan 4.420 nan 0.000 0.276 81 P C 0.019 177.324 177.300 0.008 0.000 1.252 81 P CA -0.747 62.360 63.100 0.011 0.000 0.802 81 P CB 1.083 32.778 31.700 -0.009 0.000 1.035 82 I N 0.222 120.797 120.570 0.008 0.000 2.638 82 I HA 0.069 4.237 4.170 -0.003 0.000 0.286 82 I C 0.042 176.178 176.117 0.032 0.000 1.088 82 I CA -0.062 61.252 61.300 0.024 0.000 1.397 82 I CB 0.811 38.834 38.000 0.038 0.000 1.414 82 I HN 0.278 nan 8.210 nan 0.000 0.566 83 T N 6.521 121.102 114.554 0.045 0.000 2.749 83 T HA 0.205 4.553 4.350 -0.003 0.000 0.295 83 T C -0.054 174.706 174.700 0.100 0.000 0.936 83 T CA -0.530 61.604 62.100 0.056 0.000 1.060 83 T CB -0.005 68.891 68.868 0.045 0.000 0.904 83 T HN 0.483 nan 8.240 nan 0.000 0.500 84 N N 2.343 121.119 118.700 0.128 0.000 2.492 84 N HA 0.184 4.922 4.740 -0.003 0.000 0.262 84 N C -0.688 174.944 175.510 0.204 0.000 1.202 84 N CA -0.005 53.183 53.050 0.229 0.000 0.926 84 N CB 0.936 39.580 38.487 0.262 0.000 1.078 84 N HN 0.275 nan 8.380 nan 0.000 0.454 85 V N 4.573 124.633 119.914 0.244 0.000 2.447 85 V HA 0.291 4.409 4.120 -0.003 0.000 0.292 85 V C -2.091 174.048 176.094 0.074 0.000 1.021 85 V CA -1.576 60.805 62.300 0.135 0.000 0.850 85 V CB 2.082 33.961 31.823 0.093 0.000 1.005 85 V HN 0.575 nan 8.190 nan 0.000 0.426 86 P HA 0.229 nan 4.420 nan 0.000 0.269 86 P C -2.669 174.565 177.300 -0.111 0.000 1.209 86 P CA -1.137 61.912 63.100 -0.084 0.000 0.776 86 P CB 0.537 32.238 31.700 0.001 0.000 0.876 87 P HA 0.283 nan 4.420 nan 0.000 0.281 87 P C -0.415 176.844 177.300 -0.067 0.000 1.249 87 P CA -0.257 62.785 63.100 -0.095 0.000 0.810 87 P CB 1.200 32.698 31.700 -0.336 0.000 1.008 88 E N 0.303 120.497 120.200 -0.011 0.000 2.249 88 E HA 0.394 4.742 4.350 -0.003 0.000 0.280 88 E C -0.764 175.820 176.600 -0.027 0.000 1.016 88 E CA -0.846 55.543 56.400 -0.018 0.000 0.830 88 E CB 1.312 31.009 29.700 -0.005 0.000 1.081 88 E HN 0.180 nan 8.360 nan 0.000 0.395 89 V N 2.876 122.770 119.914 -0.034 0.000 2.588 89 V HA 0.414 4.532 4.120 -0.003 0.000 0.304 89 V C -0.350 175.756 176.094 0.020 0.000 1.042 89 V CA -0.621 61.659 62.300 -0.033 0.000 0.877 89 V CB 2.106 33.876 31.823 -0.088 0.000 0.996 89 V HN 0.699 nan 8.190 nan 0.000 0.425 90 T N 3.489 118.094 114.554 0.085 0.000 2.893 90 T HA 0.649 4.997 4.350 -0.003 0.000 0.293 90 T C -0.829 174.038 174.700 0.279 0.000 1.027 90 T CA -0.525 61.657 62.100 0.137 0.000 0.988 90 T CB 2.047 70.940 68.868 0.042 0.000 1.043 90 T HN 0.331 nan 8.240 nan 0.000 0.461 91 V N 4.120 124.197 119.914 0.272 0.000 2.444 91 V HA 0.637 4.755 4.120 -0.003 0.000 0.294 91 V C -0.513 175.781 176.094 0.334 0.000 1.022 91 V CA -0.621 61.865 62.300 0.309 0.000 0.850 91 V CB 1.267 33.263 31.823 0.288 0.000 0.992 91 V HN 0.711 nan 8.190 nan 0.000 0.426 92 L N 3.055 124.474 121.223 0.326 0.000 2.322 92 L HA 0.732 5.070 4.340 -0.003 0.000 0.252 92 L C 0.183 177.110 176.870 0.095 0.000 1.055 92 L CA -0.736 54.274 54.840 0.285 0.000 0.849 92 L CB 2.990 45.287 42.059 0.396 0.000 1.446 92 L HN 0.707 nan 8.230 nan 0.000 0.416 93 T N -3.535 111.093 114.554 0.124 0.000 2.943 93 T HA 0.200 4.548 4.350 -0.003 0.000 0.284 93 T C 0.406 175.194 174.700 0.147 0.000 1.015 93 T CA -0.591 61.549 62.100 0.067 0.000 1.042 93 T CB 1.663 70.626 68.868 0.158 0.000 1.055 93 T HN 0.590 nan 8.240 nan 0.000 0.500 94 N N 0.541 119.308 118.700 0.111 0.000 2.309 94 N HA -0.014 4.724 4.740 -0.003 0.000 0.182 94 N C 0.151 175.721 175.510 0.101 0.000 1.018 94 N CA 0.943 54.055 53.050 0.103 0.000 0.876 94 N CB 0.135 38.650 38.487 0.045 0.000 0.972 94 N HN 0.867 nan 8.380 nan 0.000 0.434 95 S N -1.825 113.938 115.700 0.105 0.000 2.565 95 S HA 0.420 4.888 4.470 -0.003 0.000 0.269 95 S C -3.066 171.611 174.600 0.128 0.000 1.153 95 S CA -1.407 56.852 58.200 0.099 0.000 0.835 95 S CB 1.456 64.693 63.200 0.062 0.000 1.122 95 S HN -0.013 nan 8.310 nan 0.000 0.462 96 P HA -0.008 nan 4.420 nan 0.000 0.255 96 P C 0.180 177.584 177.300 0.173 0.000 1.161 96 P CA 0.254 63.443 63.100 0.148 0.000 0.768 96 P CB 0.096 31.863 31.700 0.112 0.000 0.746 97 V N 4.613 124.685 119.914 0.264 0.000 2.655 97 V HA 0.046 4.164 4.120 -0.003 0.000 0.300 97 V C 0.376 176.656 176.094 0.309 0.000 1.044 97 V CA 0.443 62.940 62.300 0.328 0.000 1.095 97 V CB 0.071 32.255 31.823 0.602 0.000 0.952 97 V HN 0.586 nan 8.190 nan 0.000 0.485 98 E N 6.160 126.460 120.200 0.167 0.000 2.304 98 E HA 0.350 4.698 4.350 -0.003 0.000 0.277 98 E C -1.202 175.337 176.600 -0.101 0.000 0.898 98 E CA -0.897 55.557 56.400 0.090 0.000 0.764 98 E CB 1.971 31.703 29.700 0.053 0.000 1.216 98 E HN 0.578 nan 8.360 nan 0.000 0.419 99 L N 3.250 124.332 121.223 -0.236 0.000 2.615 99 L HA -0.044 4.294 4.340 -0.003 0.000 0.284 99 L C 1.198 177.946 176.870 -0.203 0.000 1.237 99 L CA 0.600 55.231 54.840 -0.349 0.000 0.905 99 L CB -0.295 41.559 42.059 -0.342 0.000 1.149 99 L HN 0.718 nan 8.230 nan 0.000 0.499 100 R N 0.119 120.492 120.500 -0.210 0.000 4.010 100 R HA -0.163 4.175 4.340 -0.003 0.000 0.409 100 R C -0.377 175.832 176.300 -0.151 0.000 1.120 100 R CA 0.940 56.946 56.100 -0.156 0.000 1.244 100 R CB -0.995 29.241 30.300 -0.107 0.000 1.799 100 R HN 0.605 nan 8.270 nan 0.000 0.559 101 E N 1.468 121.568 120.200 -0.167 0.000 2.130 101 E HA 0.232 4.580 4.350 -0.003 0.000 0.284 101 E C -2.295 174.182 176.600 -0.204 0.000 1.018 101 E CA -2.316 54.000 56.400 -0.140 0.000 0.817 101 E CB 0.943 30.588 29.700 -0.092 0.000 1.078 101 E HN 0.001 nan 8.360 nan 0.000 0.396 102 P HA -0.088 nan 4.420 nan 0.000 0.261 102 P C -0.107 177.060 177.300 -0.221 0.000 1.165 102 P CA 0.709 63.681 63.100 -0.214 0.000 0.759 102 P CB 0.511 32.130 31.700 -0.134 0.000 0.772 103 N N 1.724 120.237 118.700 -0.313 0.000 3.204 103 N HA 0.542 5.280 4.740 -0.003 0.000 0.285 103 N C -1.948 173.557 175.510 -0.009 0.000 1.536 103 N CA -0.486 52.458 53.050 -0.176 0.000 0.832 103 N CB 1.835 40.196 38.487 -0.209 0.000 1.645 103 N HN -0.034 nan 8.380 nan 0.000 0.586 104 V N 1.600 121.582 119.914 0.113 0.000 2.623 104 V HA 0.453 4.571 4.120 -0.003 0.000 0.304 104 V C -0.296 175.764 176.094 -0.057 0.000 1.054 104 V CA -0.707 61.631 62.300 0.063 0.000 0.882 104 V CB 1.865 33.676 31.823 -0.019 0.000 1.002 104 V HN 0.473 nan 8.190 nan 0.000 0.424 105 L N 5.570 126.555 121.223 -0.396 0.000 2.290 105 L HA 0.526 4.864 4.340 -0.003 0.000 0.284 105 L C -0.520 176.248 176.870 -0.170 0.000 1.078 105 L CA -0.126 54.348 54.840 -0.610 0.000 0.815 105 L CB 1.030 42.334 42.059 -1.259 0.000 1.162 105 L HN 0.499 nan 8.230 nan 0.000 0.435 106 I N 3.109 123.692 120.570 0.021 0.000 2.354 106 I HA 0.198 4.366 4.170 -0.003 0.000 0.292 106 I C -0.267 175.878 176.117 0.046 0.000 0.989 106 I CA -0.348 60.977 61.300 0.042 0.000 1.188 106 I CB 1.871 39.809 38.000 -0.104 0.000 1.342 106 I HN 0.555 nan 8.210 nan 0.000 0.457 107 c N 7.810 126.401 118.600 -0.016 0.000 2.239 107 c HA 0.489 5.057 4.570 -0.003 0.000 0.323 107 c C -0.164 173.768 174.090 -0.262 0.000 1.205 107 c CA -0.710 55.548 56.329 -0.118 0.000 1.584 107 c CB -1.173 41.049 42.510 -0.480 0.000 2.201 107 c HN 0.573 nan 8.230 nan 0.000 0.475 108 F N 6.653 126.535 119.950 -0.112 0.000 2.438 108 F HA 0.435 4.961 4.527 -0.003 0.000 0.360 108 F C 0.697 176.357 175.800 -0.233 0.000 1.118 108 F CA -0.221 57.631 58.000 -0.247 0.000 1.164 108 F CB 0.470 39.383 39.000 -0.145 0.000 1.131 108 F HN 0.363 nan 8.300 nan 0.000 0.527 109 I N 3.634 124.119 120.570 -0.141 0.000 2.347 109 I HA 0.217 4.385 4.170 -0.003 0.000 0.283 109 I C -0.513 175.687 176.117 0.138 0.000 1.058 109 I CA -0.326 60.932 61.300 -0.070 0.000 1.202 109 I CB 0.623 38.515 38.000 -0.179 0.000 1.386 109 I HN 0.493 nan 8.210 nan 0.000 0.475 110 D N 5.339 125.824 120.400 0.142 0.000 2.392 110 D HA 0.340 4.978 4.640 -0.003 0.000 0.246 110 D C -0.211 176.216 176.300 0.211 0.000 1.013 110 D CA -0.508 53.589 54.000 0.161 0.000 0.993 110 D CB 1.329 42.155 40.800 0.044 0.000 1.219 110 D HN 0.276 nan 8.370 nan 0.000 0.538 111 K N 0.686 121.122 120.400 0.060 0.000 3.490 111 K HA -0.209 4.109 4.320 -0.003 0.000 0.273 111 K C -0.677 175.957 176.600 0.056 0.000 0.916 111 K CA 0.553 56.836 56.287 -0.006 0.000 0.718 111 K CB -1.838 30.658 32.500 -0.007 0.000 1.477 111 K HN 0.359 nan 8.250 nan 0.000 0.452 112 F N -2.626 117.313 119.950 -0.017 0.000 2.629 112 F HA 0.822 5.347 4.527 -0.003 0.000 0.316 112 F C -0.335 175.533 175.800 0.113 0.000 1.081 112 F CA -0.982 56.976 58.000 -0.070 0.000 0.954 112 F CB 2.434 41.261 39.000 -0.288 0.000 1.337 112 F HN -0.111 nan 8.300 nan 0.000 0.474 113 T N 1.969 116.704 114.554 0.302 0.000 2.886 113 T HA 0.476 4.824 4.350 -0.003 0.000 0.330 113 T C -3.209 171.767 174.700 0.459 0.000 1.488 113 T CA -1.254 61.049 62.100 0.339 0.000 1.054 113 T CB 2.074 71.075 68.868 0.222 0.000 1.348 113 T HN 0.662 nan 8.240 nan 0.000 0.489 114 P HA 0.331 nan 4.420 nan 0.000 0.274 114 P C -2.671 174.574 177.300 -0.092 0.000 1.246 114 P CA -1.477 61.677 63.100 0.090 0.000 0.795 114 P CB -0.190 31.563 31.700 0.088 0.000 1.006 115 P HA 0.104 nan 4.420 nan 0.000 0.241 115 P C -0.777 175.765 177.300 -1.263 0.000 1.760 115 P CA 0.210 62.424 63.100 -1.477 0.000 1.081 115 P CB -0.256 29.791 31.700 -2.755 0.000 1.975 116 V N 2.784 122.417 119.914 -0.468 0.000 2.655 116 V HA 0.426 4.544 4.120 -0.003 0.000 0.301 116 V C -0.362 175.585 176.094 -0.245 0.000 1.082 116 V CA -0.760 61.352 62.300 -0.313 0.000 0.899 116 V CB 2.715 34.265 31.823 -0.455 0.000 1.014 116 V HN 0.164 nan 8.190 nan 0.000 0.429 117 V N 4.291 124.169 119.914 -0.059 0.000 3.048 117 V HA 0.637 4.755 4.120 -0.003 0.000 0.303 117 V C -1.508 174.476 176.094 -0.184 0.000 1.214 117 V CA -0.529 61.658 62.300 -0.187 0.000 0.984 117 V CB 2.748 34.452 31.823 -0.198 0.000 1.054 117 V HN 0.993 nan 8.190 nan 0.000 0.430 118 N N 3.463 122.008 118.700 -0.258 0.000 2.446 118 N HA 0.705 5.443 4.740 -0.003 0.000 0.265 118 N C -1.402 173.929 175.510 -0.299 0.000 0.975 118 N CA -0.270 52.646 53.050 -0.224 0.000 0.928 118 N CB 1.799 40.169 38.487 -0.196 0.000 1.160 118 N HN 0.498 nan 8.380 nan 0.000 0.495 119 V N 2.242 121.935 119.914 -0.368 0.000 2.555 119 V HA 0.651 4.768 4.120 -0.003 0.000 0.302 119 V C -0.201 175.634 176.094 -0.432 0.000 1.038 119 V CA -0.559 61.397 62.300 -0.574 0.000 0.887 119 V CB 1.815 32.918 31.823 -1.199 0.000 0.991 119 V HN 0.713 nan 8.190 nan 0.000 0.434 120 T N 2.525 116.830 114.554 -0.416 0.000 2.993 120 T HA 0.447 4.795 4.350 -0.003 0.000 0.312 120 T C -1.293 173.265 174.700 -0.236 0.000 1.115 120 T CA -0.463 61.500 62.100 -0.228 0.000 1.027 120 T CB 1.281 70.082 68.868 -0.112 0.000 1.116 120 T HN 0.577 nan 8.240 nan 0.000 0.464 121 W N 2.398 123.674 121.300 -0.040 0.000 2.438 121 W HA 0.725 5.384 4.660 -0.002 0.000 0.324 121 W C -0.531 176.001 176.519 0.022 0.000 1.119 121 W CA -0.825 56.517 57.345 -0.006 0.000 1.221 121 W CB 0.924 30.395 29.460 0.017 0.000 1.253 121 W HN 0.277 nan 8.180 nan 0.000 0.555 122 L N 3.461 124.885 121.223 0.335 0.000 2.381 122 L HA 0.521 4.859 4.340 -0.003 0.000 0.274 122 L C -0.168 176.781 176.870 0.132 0.000 0.988 122 L CA -1.145 53.800 54.840 0.174 0.000 0.824 122 L CB 2.021 44.127 42.059 0.078 0.000 1.263 122 L HN 0.365 nan 8.230 nan 0.000 0.410 123 R N 4.420 124.929 120.500 0.016 0.000 2.272 123 R HA 0.293 4.631 4.340 -0.003 0.000 0.323 123 R C -0.591 175.609 176.300 -0.166 0.000 1.002 123 R CA -0.345 55.620 56.100 -0.225 0.000 0.900 123 R CB 0.386 30.585 30.300 -0.168 0.000 1.151 123 R HN 0.748 nan 8.270 nan 0.000 0.507 124 N N 3.393 121.980 118.700 -0.189 0.000 2.727 124 N HA -0.188 4.550 4.740 -0.003 0.000 0.251 124 N C 0.528 176.008 175.510 -0.050 0.000 1.040 124 N CA 1.433 54.420 53.050 -0.104 0.000 0.712 124 N CB -1.175 37.258 38.487 -0.090 0.000 0.912 124 N HN 1.092 nan 8.380 nan 0.000 0.545 125 G N -1.330 107.448 108.800 -0.037 0.000 2.184 125 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.264 125 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.264 125 G C 0.053 174.953 174.900 -0.000 0.000 0.975 125 G CA 1.109 46.202 45.100 -0.011 0.000 0.642 125 G HN 0.565 nan 8.290 nan 0.000 0.536 126 K N 1.053 121.453 120.400 0.000 0.000 2.318 126 K HA 0.525 4.843 4.320 -0.003 0.000 0.249 126 K C -2.517 174.107 176.600 0.041 0.000 0.942 126 K CA -2.208 54.089 56.287 0.016 0.000 0.808 126 K CB 2.818 35.324 32.500 0.009 0.000 1.189 126 K HN -0.018 nan 8.250 nan 0.000 0.428 127 P HA 0.012 nan 4.420 nan 0.000 0.268 127 P C -0.703 176.654 177.300 0.096 0.000 1.204 127 P CA -0.187 62.960 63.100 0.079 0.000 0.768 127 P CB 0.774 32.508 31.700 0.057 0.000 0.842 128 V N 3.591 123.593 119.914 0.147 0.000 2.459 128 V HA 0.295 4.413 4.120 -0.003 0.000 0.295 128 V C 1.107 177.282 176.094 0.135 0.000 1.029 128 V CA -0.067 62.311 62.300 0.131 0.000 0.874 128 V CB 1.416 33.326 31.823 0.144 0.000 0.985 128 V HN 0.581 nan 8.190 nan 0.000 0.438 129 T N 0.893 115.503 114.554 0.092 0.000 3.098 129 T HA 0.045 4.393 4.350 -0.003 0.000 0.246 129 T C 0.928 175.666 174.700 0.064 0.000 0.983 129 T CA 0.765 62.919 62.100 0.089 0.000 1.094 129 T CB 0.227 69.136 68.868 0.068 0.000 1.035 129 T HN 0.837 nan 8.240 nan 0.000 0.456 130 T N 0.936 115.516 114.554 0.044 0.000 2.822 130 T HA 0.366 4.714 4.350 -0.003 0.000 0.288 130 T C 1.555 176.260 174.700 0.010 0.000 0.991 130 T CA 0.591 62.707 62.100 0.027 0.000 1.176 130 T CB 0.267 69.148 68.868 0.022 0.000 0.951 130 T HN 0.646 nan 8.240 nan 0.000 0.526 131 G N 2.018 110.823 108.800 0.008 0.000 2.284 131 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.247 131 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.247 131 G C 0.329 175.228 174.900 -0.002 0.000 1.012 131 G CA 0.207 45.301 45.100 -0.009 0.000 0.618 131 G HN 2.070 nan 8.290 nan 0.000 0.521 132 V N 0.535 120.463 119.914 0.023 0.000 2.843 132 V HA 0.710 4.828 4.120 -0.003 0.000 0.305 132 V C 0.374 176.546 176.094 0.128 0.000 1.065 132 V CA 0.539 62.891 62.300 0.086 0.000 1.116 132 V CB 1.328 33.268 31.823 0.195 0.000 0.968 132 V HN 1.812 nan 8.190 nan 0.000 0.487 133 S N 2.706 118.519 115.700 0.189 0.000 2.651 133 S HA 0.867 5.335 4.470 -0.003 0.000 0.279 133 S C -0.857 173.824 174.600 0.135 0.000 1.148 133 S CA -0.374 57.919 58.200 0.155 0.000 0.837 133 S CB 2.242 65.524 63.200 0.136 0.000 1.138 133 S HN 1.353 nan 8.310 nan 0.000 0.478 134 E N -0.613 119.585 120.200 -0.003 0.000 2.430 134 E HA 0.626 4.974 4.350 -0.003 0.000 0.279 134 E C -1.095 175.430 176.600 -0.125 0.000 1.003 134 E CA -1.115 55.107 56.400 -0.297 0.000 0.801 134 E CB 1.415 30.629 29.700 -0.810 0.000 1.313 134 E HN 0.775 nan 8.360 nan 0.000 0.459 135 T N -1.704 112.756 114.554 -0.156 0.000 2.948 135 T HA 0.641 4.989 4.350 -0.003 0.000 0.285 135 T C 0.777 175.366 174.700 -0.185 0.000 1.019 135 T CA -0.256 61.826 62.100 -0.030 0.000 1.013 135 T CB 1.195 70.138 68.868 0.125 0.000 1.117 135 T HN 0.699 nan 8.240 nan 0.000 0.533 136 V N -1.408 118.403 119.914 -0.172 0.000 3.596 136 V HA 0.595 4.713 4.120 -0.003 0.000 0.288 136 V C -0.019 175.948 176.094 -0.210 0.000 1.021 136 V CA -1.231 60.895 62.300 -0.291 0.000 1.020 136 V CB -0.509 31.124 31.823 -0.316 0.000 1.243 136 V HN 0.748 nan 8.190 nan 0.000 0.433 137 F N 1.354 121.378 119.950 0.124 0.000 2.467 137 F HA 0.544 5.069 4.527 -0.003 0.000 0.362 137 F C 0.365 176.336 175.800 0.284 0.000 1.090 137 F CA -0.093 58.025 58.000 0.197 0.000 1.202 137 F CB 0.139 39.179 39.000 0.067 0.000 1.113 137 F HN 0.252 nan 8.300 nan 0.000 0.541 138 L N 5.799 127.266 121.223 0.406 0.000 2.322 138 L HA 0.503 4.841 4.340 -0.003 0.000 0.279 138 L C -2.171 174.843 176.870 0.241 0.000 1.036 138 L CA -2.254 52.766 54.840 0.301 0.000 0.807 138 L CB 1.526 43.740 42.059 0.258 0.000 1.226 138 L HN 0.353 nan 8.230 nan 0.000 0.433 139 P HA 0.281 nan 4.420 nan 0.000 0.274 139 P C -1.150 176.077 177.300 -0.122 0.000 1.237 139 P CA -0.433 62.616 63.100 -0.085 0.000 0.793 139 P CB 1.222 32.892 31.700 -0.051 0.000 0.977 140 R N 0.563 120.926 120.500 -0.229 0.000 2.771 140 R HA 0.200 4.538 4.340 -0.003 0.000 0.274 140 R C 1.270 177.433 176.300 -0.229 0.000 0.987 140 R CA -0.754 55.229 56.100 -0.196 0.000 0.908 140 R CB 1.377 31.540 30.300 -0.228 0.000 1.213 140 R HN 0.390 nan 8.270 nan 0.000 0.468 141 E N 1.287 121.362 120.200 -0.209 0.000 2.130 141 E HA -0.200 4.148 4.350 -0.003 0.000 0.196 141 E C 0.661 176.945 176.600 -0.527 0.000 0.998 141 E CA 1.849 58.086 56.400 -0.271 0.000 0.806 141 E CB 0.054 29.642 29.700 -0.187 0.000 0.738 141 E HN 0.603 nan 8.360 nan 0.000 0.459 142 D N -1.680 118.459 120.400 -0.436 0.000 2.336 142 D HA -0.075 4.563 4.640 -0.003 0.000 0.229 142 D C -0.124 175.873 176.300 -0.504 0.000 1.061 142 D CA 0.203 53.916 54.000 -0.477 0.000 0.875 142 D CB -0.588 40.063 40.800 -0.248 0.000 0.904 142 D HN 0.335 nan 8.370 nan 0.000 0.525 143 H N -2.233 116.691 119.070 -0.244 0.000 3.237 143 H HA -0.143 4.411 4.556 -0.003 0.000 0.231 143 H C 0.018 175.021 175.328 -0.542 0.000 1.148 143 H CA 0.392 56.231 56.048 -0.348 0.000 1.155 143 H CB -1.801 27.826 29.762 -0.225 0.000 1.210 143 H HN 0.240 nan 8.280 nan 0.000 0.317 144 L N -0.297 120.671 121.223 -0.425 0.000 2.657 144 L HA 0.548 4.886 4.340 -0.003 0.000 0.240 144 L C 0.486 176.866 176.870 -0.816 0.000 1.151 144 L CA -0.654 53.905 54.840 -0.469 0.000 0.831 144 L CB 0.357 42.270 42.059 -0.242 0.000 1.539 144 L HN -0.081 nan 8.230 nan 0.000 0.511 145 F N -1.135 118.487 119.950 -0.547 0.000 2.598 145 F HA 0.636 5.161 4.527 -0.003 0.000 0.327 145 F C -0.216 175.240 175.800 -0.574 0.000 1.057 145 F CA -0.806 56.843 58.000 -0.584 0.000 0.957 145 F CB 1.580 40.148 39.000 -0.719 0.000 1.278 145 F HN 0.249 nan 8.300 nan 0.000 0.484 146 R N 0.671 121.164 120.500 -0.011 0.000 2.888 146 R HA 0.867 5.205 4.340 -0.003 0.000 0.266 146 R C -1.575 174.819 176.300 0.157 0.000 1.020 146 R CA -1.318 54.818 56.100 0.060 0.000 0.963 146 R CB 2.514 32.824 30.300 0.018 0.000 1.197 146 R HN 0.611 nan 8.270 nan 0.000 0.481 147 K N 1.149 121.546 120.400 -0.006 0.000 2.578 147 K HA 0.428 4.746 4.320 -0.003 0.000 0.269 147 K C -1.884 174.517 176.600 -0.331 0.000 0.941 147 K CA -0.628 55.642 56.287 -0.029 0.000 0.847 147 K CB 1.525 34.085 32.500 0.100 0.000 1.397 147 K HN 0.443 nan 8.250 nan 0.000 0.422 148 F N 1.790 121.637 119.950 -0.172 0.000 2.540 148 F HA 0.436 4.961 4.527 -0.003 0.000 0.317 148 F C -0.275 175.145 175.800 -0.633 0.000 1.104 148 F CA -0.568 57.170 58.000 -0.437 0.000 0.913 148 F CB 1.809 40.482 39.000 -0.544 0.000 1.170 148 F HN 0.477 nan 8.300 nan 0.000 0.450 149 H N 1.266 120.039 119.070 -0.495 0.000 2.572 149 H HA 0.594 5.147 4.556 -0.004 0.000 0.359 149 H C -1.461 173.729 175.328 -0.230 0.000 1.134 149 H CA -0.936 54.941 56.048 -0.284 0.000 1.187 149 H CB 1.586 31.206 29.762 -0.237 0.000 1.597 149 H HN 0.493 nan 8.280 nan 0.000 0.524 150 Y N 1.589 122.132 120.300 0.404 0.000 2.462 150 Y HA 0.426 4.974 4.550 -0.003 0.000 0.346 150 Y C -1.039 174.812 175.900 -0.081 0.000 0.976 150 Y CA -1.163 57.048 58.100 0.184 0.000 1.044 150 Y CB 1.956 40.424 38.460 0.014 0.000 1.230 150 Y HN 0.361 nan 8.280 nan 0.000 0.455 151 L N 5.574 126.557 121.223 -0.400 0.000 2.471 151 L HA 0.646 4.984 4.340 -0.003 0.000 0.263 151 L C -3.133 173.464 176.870 -0.456 0.000 0.985 151 L CA -2.548 51.825 54.840 -0.777 0.000 0.868 151 L CB 1.457 42.370 42.059 -1.910 0.000 1.203 151 L HN 0.244 nan 8.230 nan 0.000 0.429 152 P HA 0.387 nan 4.420 nan 0.000 0.271 152 P C -1.363 175.952 177.300 0.025 0.000 1.216 152 P CA 0.243 63.304 63.100 -0.065 0.000 0.771 152 P CB 0.470 32.131 31.700 -0.065 0.000 0.864 153 F N 1.982 121.779 119.950 -0.255 0.000 2.711 153 F HA 0.650 5.175 4.527 -0.003 0.000 0.313 153 F C -2.289 173.446 175.800 -0.108 0.000 1.141 153 F CA -1.927 55.956 58.000 -0.196 0.000 0.941 153 F CB 0.590 39.376 39.000 -0.357 0.000 1.349 153 F HN 0.006 nan 8.300 nan 0.000 0.464 154 L N 3.980 125.074 121.223 -0.215 0.000 2.283 154 L HA 0.639 4.977 4.340 -0.003 0.000 0.281 154 L C -2.516 174.184 176.870 -0.284 0.000 1.033 154 L CA -2.176 52.482 54.840 -0.303 0.000 0.848 154 L CB 0.658 42.654 42.059 -0.104 0.000 1.226 154 L HN 0.419 nan 8.230 nan 0.000 0.429 155 P HA 0.179 nan 4.420 nan 0.000 0.265 155 P C -1.130 176.094 177.300 -0.127 0.000 1.187 155 P CA 0.163 63.129 63.100 -0.222 0.000 0.766 155 P CB 0.662 32.177 31.700 -0.308 0.000 0.820 156 S N -0.708 114.988 115.700 -0.006 0.000 2.565 156 S HA 0.374 4.842 4.470 -0.003 0.000 0.269 156 S C 0.843 175.455 174.600 0.020 0.000 1.153 156 S CA -0.045 58.121 58.200 -0.056 0.000 0.835 156 S CB 0.864 64.088 63.200 0.039 0.000 1.122 156 S HN 0.436 nan 8.310 nan 0.000 0.462 157 T N -0.785 113.784 114.554 0.025 0.000 2.904 157 T HA 0.039 4.387 4.350 -0.003 0.000 0.267 157 T C 1.150 175.942 174.700 0.154 0.000 1.059 157 T CA 1.258 63.468 62.100 0.184 0.000 1.137 157 T CB -0.644 68.324 68.868 0.166 0.000 0.879 157 T HN 0.719 nan 8.240 nan 0.000 0.467 158 E N 1.471 121.729 120.200 0.098 0.000 2.006 158 E HA -0.024 4.324 4.350 -0.003 0.000 0.192 158 E C 0.284 176.925 176.600 0.069 0.000 0.993 158 E CA 0.669 57.111 56.400 0.071 0.000 0.808 158 E CB -0.220 29.505 29.700 0.042 0.000 0.764 158 E HN 0.499 nan 8.360 nan 0.000 0.449 159 D N 1.337 121.779 120.400 0.070 0.000 2.571 159 D HA 0.007 4.645 4.640 -0.003 0.000 0.231 159 D C -0.290 176.024 176.300 0.025 0.000 1.133 159 D CA 0.500 54.496 54.000 -0.007 0.000 0.862 159 D CB 1.073 41.874 40.800 0.001 0.000 1.179 159 D HN -0.047 nan 8.370 nan 0.000 0.474 160 V N 0.692 120.528 119.914 -0.130 0.000 2.443 160 V HA 0.485 4.603 4.120 -0.003 0.000 0.293 160 V C -1.025 174.945 176.094 -0.206 0.000 1.021 160 V CA -0.916 61.347 62.300 -0.060 0.000 0.848 160 V CB 0.733 32.536 31.823 -0.034 0.000 0.998 160 V HN 0.283 nan 8.190 nan 0.000 0.424 161 Y N 1.760 122.103 120.300 0.071 0.000 2.519 161 Y HA 0.791 5.339 4.550 -0.004 0.000 0.324 161 Y C 0.314 176.224 175.900 0.016 0.000 1.214 161 Y CA -0.602 57.549 58.100 0.084 0.000 1.260 161 Y CB 1.576 40.123 38.460 0.144 0.000 1.311 161 Y HN 0.658 nan 8.280 nan 0.000 0.505 162 D N -0.060 120.507 120.400 0.278 0.000 2.947 162 D HA 0.164 4.802 4.640 -0.003 0.000 0.224 162 D C -1.655 174.725 176.300 0.133 0.000 1.230 162 D CA -0.348 53.737 54.000 0.142 0.000 0.871 162 D CB 2.474 43.291 40.800 0.028 0.000 1.671 162 D HN 0.543 nan 8.370 nan 0.000 0.507 163 c N 3.349 121.923 118.600 -0.044 0.000 2.239 163 c HA 0.437 5.005 4.570 -0.003 0.000 0.323 163 c C 0.335 174.248 174.090 -0.296 0.000 1.205 163 c CA -0.598 55.484 56.329 -0.412 0.000 1.584 163 c CB -0.691 41.468 42.510 -0.586 0.000 2.201 163 c HN 0.490 nan 8.230 nan 0.000 0.475 164 R N 5.058 125.384 120.500 -0.291 0.000 2.202 164 R HA 0.614 4.952 4.340 -0.003 0.000 0.334 164 R C -1.241 174.886 176.300 -0.288 0.000 1.036 164 R CA -0.178 55.793 56.100 -0.215 0.000 0.878 164 R CB 0.701 30.915 30.300 -0.143 0.000 1.067 164 R HN 0.667 nan 8.270 nan 0.000 0.457 165 V N 4.696 124.457 119.914 -0.254 0.000 2.448 165 V HA 0.323 4.441 4.120 -0.003 0.000 0.295 165 V C -0.436 175.529 176.094 -0.216 0.000 1.025 165 V CA -0.719 61.409 62.300 -0.286 0.000 0.859 165 V CB 1.810 33.444 31.823 -0.314 0.000 0.988 165 V HN 0.811 nan 8.190 nan 0.000 0.431 166 E N 3.789 123.852 120.200 -0.229 0.000 2.199 166 E HA 0.602 4.950 4.350 -0.003 0.000 0.269 166 E C -1.191 175.273 176.600 -0.227 0.000 0.899 166 E CA -0.660 55.624 56.400 -0.194 0.000 0.772 166 E CB 2.335 31.922 29.700 -0.190 0.000 1.155 166 E HN 0.712 nan 8.360 nan 0.000 0.408 167 H N 2.518 121.396 119.070 -0.320 0.000 3.112 167 H HA 0.025 4.579 4.556 -0.004 0.000 0.347 167 H C -0.228 174.974 175.328 -0.210 0.000 1.188 167 H CA -0.599 55.214 56.048 -0.392 0.000 1.240 167 H CB 0.758 30.321 29.762 -0.331 0.000 1.920 167 H HN 0.699 nan 8.280 nan 0.000 0.535 168 W N 2.617 123.681 121.300 -0.394 0.000 2.359 168 W HA -0.077 4.581 4.660 -0.003 0.000 0.275 168 W C 1.788 178.322 176.519 0.025 0.000 1.217 168 W CA 1.497 58.739 57.345 -0.171 0.000 1.196 168 W CB -1.014 28.310 29.460 -0.227 0.000 1.129 168 W HN 0.752 nan 8.180 nan 0.000 0.566 169 G N -0.178 108.903 108.800 0.468 0.000 2.813 169 G HA2 0.114 4.072 3.960 -0.003 0.000 0.209 169 G HA3 0.114 4.072 3.960 -0.003 0.000 0.209 169 G C 0.513 175.526 174.900 0.188 0.000 1.150 169 G CA -0.174 45.129 45.100 0.338 0.000 0.785 169 G HN -0.008 nan 8.290 nan 0.000 0.535 170 L N 0.768 122.088 121.223 0.162 0.000 2.289 170 L HA 0.316 4.654 4.340 -0.003 0.000 0.285 170 L C 0.419 177.327 176.870 0.063 0.000 1.049 170 L CA -0.880 54.003 54.840 0.072 0.000 0.804 170 L CB 1.757 43.831 42.059 0.025 0.000 1.195 170 L HN -0.059 nan 8.230 nan 0.000 0.428 171 D N 1.539 121.966 120.400 0.044 0.000 2.264 171 D HA -0.020 4.618 4.640 -0.003 0.000 0.208 171 D C 0.227 176.543 176.300 0.026 0.000 0.966 171 D CA 1.240 55.263 54.000 0.038 0.000 0.864 171 D CB 0.504 41.321 40.800 0.028 0.000 0.933 171 D HN 0.558 nan 8.370 nan 0.000 0.499 172 E N -1.257 118.951 120.200 0.014 0.000 2.407 172 E HA 0.296 4.644 4.350 -0.003 0.000 0.279 172 E C -2.685 173.904 176.600 -0.018 0.000 1.012 172 E CA -1.801 54.599 56.400 0.001 0.000 0.800 172 E CB 2.400 32.100 29.700 0.001 0.000 1.276 172 E HN -0.242 nan 8.360 nan 0.000 0.452 173 P HA -0.055 nan 4.420 nan 0.000 0.261 173 P C -1.171 176.099 177.300 -0.050 0.000 1.173 173 P CA -0.048 63.020 63.100 -0.053 0.000 0.760 173 P CB 0.265 31.934 31.700 -0.051 0.000 0.783 174 L N 5.431 126.611 121.223 -0.072 0.000 2.272 174 L HA 0.372 4.710 4.340 -0.003 0.000 0.289 174 L C -1.189 175.640 176.870 -0.068 0.000 1.032 174 L CA -0.362 54.441 54.840 -0.062 0.000 0.810 174 L CB 0.439 42.453 42.059 -0.075 0.000 1.205 174 L HN 0.135 nan 8.230 nan 0.000 0.422 175 L N 6.263 127.469 121.223 -0.028 0.000 2.277 175 L HA 0.468 4.806 4.340 -0.003 0.000 0.284 175 L C -0.154 176.736 176.870 0.033 0.000 1.028 175 L CA -0.196 54.637 54.840 -0.011 0.000 0.835 175 L CB 0.882 42.951 42.059 0.017 0.000 1.215 175 L HN 0.392 nan 8.230 nan 0.000 0.425 176 K N 2.893 123.305 120.400 0.021 0.000 2.262 176 K HA 0.272 4.590 4.320 -0.003 0.000 0.282 176 K C -0.272 176.433 176.600 0.175 0.000 1.066 176 K CA -0.435 55.906 56.287 0.089 0.000 0.901 176 K CB 0.726 33.260 32.500 0.056 0.000 1.089 176 K HN 0.426 nan 8.250 nan 0.000 0.476 177 H N 1.883 121.025 119.070 0.120 0.000 2.683 177 H HA 0.130 4.684 4.556 -0.003 0.000 0.339 177 H C -0.952 174.529 175.328 0.254 0.000 1.081 177 H CA 0.238 56.382 56.048 0.160 0.000 1.432 177 H CB 0.645 30.456 29.762 0.082 0.000 1.462 177 H HN 0.613 nan 8.280 nan 0.000 0.557 178 W N 5.373 126.778 121.300 0.175 0.000 3.211 178 W HA 0.265 4.923 4.660 -0.003 0.000 0.335 178 W C -1.536 175.133 176.519 0.250 0.000 1.113 178 W CA -0.493 56.983 57.345 0.218 0.000 1.235 178 W CB 0.956 30.508 29.460 0.152 0.000 1.365 178 W HN 0.677 nan 8.180 nan 0.000 0.476 179 E N 4.588 124.401 120.200 -0.645 0.000 2.392 179 E HA 0.355 4.703 4.350 -0.003 0.000 0.279 179 E C -1.614 174.449 176.600 -0.894 0.000 0.964 179 E CA -1.188 54.941 56.400 -0.452 0.000 0.777 179 E CB 1.804 31.493 29.700 -0.019 0.000 1.249 179 E HN 0.255 nan 8.360 nan 0.000 0.449 180 F N 2.483 122.134 119.950 -0.498 0.000 2.590 180 F HA 0.119 4.645 4.527 -0.002 0.000 0.389 180 F C -0.280 175.408 175.800 -0.187 0.000 1.049 180 F CA 0.282 58.128 58.000 -0.255 0.000 1.199 180 F CB 0.458 39.495 39.000 0.062 0.000 1.058 180 F HN 0.438 nan 8.300 nan 0.000 0.556 181 D N 5.946 125.877 120.400 -0.782 0.000 2.895 181 D HA 0.311 4.949 4.640 -0.003 0.000 0.350 181 D C -0.124 175.786 176.300 -0.651 0.000 1.389 181 D CA 0.047 53.680 54.000 -0.611 0.000 0.812 181 D CB 0.651 41.239 40.800 -0.353 0.000 1.164 181 D HN 0.525 nan 8.370 nan 0.000 0.455 182 A N 0.000 122.118 122.820 -1.171 0.000 2.254 182 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 182 A CA 0.000 51.688 52.037 -0.581 0.000 0.836 182 A CB 0.000 18.833 19.000 -0.278 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486