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 2msp_1_B DATA FIRST_RESID 3 DATA SEQUENCE SVPPGDINTQ PGSKIVFNAP YDDKHTYHIK ITNAGGRRIG WAIKTTNMRR DATA SEQUENCE LGVDPPSGVL DPSEKVLMAV SCDTFNAATE DLNNDRICIE WTNTPDGAAK DATA SEQUENCE QFRREWFQGD GMVRRKNLPI EYNL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.573 174.600 -0.045 0.000 1.055 3 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 3 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 4 V N 0.824 120.708 119.914 -0.050 0.000 2.495 4 V HA 0.831 4.951 4.120 -0.000 0.000 0.298 4 V C -2.995 173.068 176.094 -0.051 0.000 1.031 4 V CA -2.316 59.959 62.300 -0.042 0.000 0.871 4 V CB 1.049 32.854 31.823 -0.030 0.000 0.988 4 V HN 0.774 nan 8.190 nan 0.000 0.432 5 P HA 0.223 nan 4.420 nan 0.000 0.264 5 P C -2.662 174.612 177.300 -0.043 0.000 1.179 5 P CA -0.353 62.712 63.100 -0.058 0.000 0.763 5 P CB -0.448 31.227 31.700 -0.040 0.000 0.806 6 P HA 0.212 nan 4.420 nan 0.000 0.276 6 P C 0.477 177.834 177.300 0.095 0.000 1.252 6 P CA -0.079 63.016 63.100 -0.008 0.000 0.802 6 P CB 0.503 32.143 31.700 -0.099 0.000 1.035 7 G N 0.359 109.269 108.800 0.184 0.000 2.562 7 G HA2 0.384 4.344 3.960 -0.000 0.000 0.275 7 G HA3 0.384 4.344 3.960 -0.000 0.000 0.275 7 G C -0.757 174.365 174.900 0.370 0.000 1.196 7 G CA -0.525 44.697 45.100 0.202 0.000 0.908 7 G HN 0.497 nan 8.290 nan 0.000 0.524 8 D N -1.119 119.427 120.400 0.242 0.000 2.348 8 D HA 0.469 5.109 4.640 -0.000 0.000 0.249 8 D C 0.537 176.851 176.300 0.024 0.000 1.110 8 D CA -0.416 53.731 54.000 0.246 0.000 0.967 8 D CB 1.210 42.112 40.800 0.169 0.000 1.139 8 D HN 0.508 nan 8.370 nan 0.000 0.466 9 I N -2.683 117.773 120.570 -0.190 0.000 2.957 9 I HA 0.547 4.717 4.170 -0.000 0.000 0.310 9 I C -0.665 175.296 176.117 -0.259 0.000 1.063 9 I CA -1.189 59.892 61.300 -0.364 0.000 1.033 9 I CB 1.642 39.184 38.000 -0.763 0.000 1.230 9 I HN 0.027 nan 8.210 nan 0.000 0.447 10 N N 1.664 120.225 118.700 -0.232 0.000 2.321 10 N HA 0.591 5.331 4.740 -0.000 0.000 0.299 10 N C -1.071 174.329 175.510 -0.185 0.000 1.048 10 N CA -0.362 52.589 53.050 -0.165 0.000 0.836 10 N CB 2.320 40.741 38.487 -0.109 0.000 1.269 10 N HN 0.863 nan 8.380 nan 0.000 0.486 11 T N -1.102 113.365 114.554 -0.145 0.000 2.908 11 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 11 T C -0.516 174.129 174.700 -0.092 0.000 1.034 11 T CA -0.887 61.130 62.100 -0.138 0.000 1.010 11 T CB 2.033 70.813 68.868 -0.146 0.000 1.068 11 T HN 0.259 nan 8.240 nan 0.000 0.481 12 Q N 1.760 121.509 119.800 -0.085 0.000 2.303 12 Q HA 0.370 4.710 4.340 -0.000 0.000 0.267 12 Q C -2.640 173.333 176.000 -0.044 0.000 1.011 12 Q CA -2.075 53.695 55.803 -0.056 0.000 0.740 12 Q CB 2.486 31.195 28.738 -0.048 0.000 1.250 12 Q HN 0.478 nan 8.270 nan 0.000 0.458 13 P HA 0.022 nan 4.420 nan 0.000 0.280 13 P C 0.234 177.508 177.300 -0.044 0.000 1.278 13 P CA -0.047 63.033 63.100 -0.034 0.000 0.787 13 P CB 0.570 32.252 31.700 -0.030 0.000 1.163 14 G N -1.705 107.073 108.800 -0.036 0.000 4.432 14 G HA2 0.341 4.301 3.960 -0.000 0.000 0.294 14 G HA3 0.341 4.301 3.960 -0.000 0.000 0.294 14 G C 0.390 175.275 174.900 -0.024 0.000 1.141 14 G CA 0.014 45.091 45.100 -0.038 0.000 0.895 14 G HN 0.423 nan 8.290 nan 0.000 0.548 15 S N -0.845 114.842 115.700 -0.022 0.000 2.126 15 S HA 0.188 4.658 4.470 -0.000 0.000 0.242 15 S C 0.306 174.897 174.600 -0.014 0.000 0.898 15 S CA 0.354 58.547 58.200 -0.013 0.000 1.395 15 S CB 0.466 63.661 63.200 -0.009 0.000 0.966 15 S HN 0.702 nan 8.310 nan 0.000 0.435 16 K N 0.147 120.535 120.400 -0.021 0.000 2.670 16 K HA 0.625 4.945 4.320 -0.000 0.000 0.289 16 K C -1.897 174.683 176.600 -0.033 0.000 1.045 16 K CA -0.921 55.351 56.287 -0.025 0.000 0.834 16 K CB 0.937 33.423 32.500 -0.023 0.000 1.531 16 K HN 0.065 nan 8.250 nan 0.000 0.376 17 I N 1.721 122.269 120.570 -0.036 0.000 2.649 17 I HA 0.299 4.468 4.170 -0.000 0.000 0.289 17 I C -1.709 174.376 176.117 -0.054 0.000 1.222 17 I CA -0.669 60.594 61.300 -0.062 0.000 1.046 17 I CB 2.165 40.136 38.000 -0.049 0.000 1.272 17 I HN 0.566 nan 8.210 nan 0.000 0.425 18 V N 7.639 127.482 119.914 -0.118 0.000 2.427 18 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 18 V C -0.606 175.406 176.094 -0.137 0.000 1.034 18 V CA -0.460 61.818 62.300 -0.038 0.000 0.893 18 V CB 1.481 33.317 31.823 0.022 0.000 0.982 18 V HN 0.442 nan 8.190 nan 0.000 0.452 19 F N 3.194 123.043 119.950 -0.169 0.000 2.426 19 F HA 0.484 5.011 4.527 -0.000 0.000 0.348 19 F C 0.614 176.638 175.800 0.374 0.000 1.124 19 F CA -0.916 57.123 58.000 0.066 0.000 1.008 19 F CB 1.153 40.214 39.000 0.102 0.000 1.139 19 F HN 0.431 nan 8.300 nan 0.000 0.452 20 N N 2.131 121.121 118.700 0.483 0.000 2.479 20 N HA 0.553 5.293 4.740 -0.000 0.000 0.285 20 N C -0.020 175.515 175.510 0.043 0.000 1.075 20 N CA -0.351 52.839 53.050 0.234 0.000 0.967 20 N CB 2.023 40.555 38.487 0.075 0.000 1.137 20 N HN 0.664 nan 8.380 nan 0.000 0.472 21 A N 2.782 125.382 122.820 -0.367 0.000 2.346 21 A HA 0.385 4.705 4.320 -0.000 0.000 0.255 21 A C -1.887 175.440 177.584 -0.428 0.000 1.113 21 A CA -0.619 50.845 52.037 -0.956 0.000 0.798 21 A CB -0.654 17.815 19.000 -0.885 0.000 1.073 21 A HN 0.506 nan 8.150 nan 0.000 0.502 22 P HA 0.343 nan 4.420 nan 0.000 0.279 22 P C -1.441 175.603 177.300 -0.426 0.000 1.252 22 P CA -0.075 62.739 63.100 -0.476 0.000 0.811 22 P CB 0.314 31.876 31.700 -0.231 0.000 1.035 23 Y N 0.825 121.028 120.300 -0.161 0.000 2.827 23 Y HA 0.233 4.783 4.550 -0.000 0.000 0.373 23 Y C 0.073 175.860 175.900 -0.187 0.000 1.198 23 Y CA -0.746 57.214 58.100 -0.232 0.000 1.589 23 Y CB -0.722 37.304 38.460 -0.723 0.000 1.682 23 Y HN 0.322 nan 8.280 nan 0.000 0.506 24 D N -2.573 117.849 120.400 0.038 0.000 2.620 24 D HA 0.211 4.851 4.640 -0.000 0.000 0.260 24 D C -0.615 175.727 176.300 0.069 0.000 1.367 24 D CA -0.101 53.917 54.000 0.031 0.000 0.805 24 D CB 0.746 41.541 40.800 -0.008 0.000 1.096 24 D HN -0.009 nan 8.370 nan 0.000 0.488 25 D N 0.733 121.207 120.400 0.123 0.000 2.706 25 D HA 0.071 4.711 4.640 -0.000 0.000 0.225 25 D C -1.129 175.294 176.300 0.204 0.000 1.241 25 D CA -0.683 53.398 54.000 0.135 0.000 0.784 25 D CB 2.042 42.906 40.800 0.106 0.000 1.521 25 D HN -0.003 nan 8.370 nan 0.000 0.461 26 K N 2.502 123.005 120.400 0.172 0.000 2.361 26 K HA 0.004 4.324 4.320 -0.000 0.000 0.283 26 K C -0.799 175.926 176.600 0.209 0.000 1.078 26 K CA 0.119 56.525 56.287 0.197 0.000 1.041 26 K CB 0.056 32.636 32.500 0.135 0.000 0.932 26 K HN 0.379 nan 8.250 nan 0.000 0.462 27 H N 2.054 121.248 119.070 0.207 0.000 2.472 27 H HA 0.244 4.800 4.556 -0.000 0.000 0.335 27 H C -0.961 174.437 175.328 0.118 0.000 1.136 27 H CA 0.021 56.139 56.048 0.117 0.000 1.264 27 H CB 1.574 31.412 29.762 0.126 0.000 1.486 27 H HN 0.529 nan 8.280 nan 0.000 0.517 28 T N 5.491 119.748 114.554 -0.496 0.000 2.912 28 T HA 0.225 4.574 4.350 -0.000 0.000 0.326 28 T C -0.924 173.689 174.700 -0.145 0.000 1.080 28 T CA -0.461 61.546 62.100 -0.154 0.000 1.000 28 T CB -0.450 68.364 68.868 -0.089 0.000 1.008 28 T HN 0.351 nan 8.240 nan 0.000 0.473 29 Y N 1.528 121.850 120.300 0.037 0.000 2.408 29 Y HA 0.590 5.140 4.550 -0.000 0.000 0.324 29 Y C 0.868 176.975 175.900 0.345 0.000 1.302 29 Y CA -0.768 57.386 58.100 0.089 0.000 1.384 29 Y CB 0.732 39.092 38.460 -0.166 0.000 1.367 29 Y HN 0.522 nan 8.280 nan 0.000 0.525 30 H N -0.339 118.791 119.070 0.100 0.000 2.797 30 H HA 0.678 5.234 4.556 -0.000 0.000 0.372 30 H C -1.048 174.278 175.328 -0.003 0.000 1.168 30 H CA -1.127 54.937 56.048 0.025 0.000 1.163 30 H CB 1.482 31.241 29.762 -0.006 0.000 1.778 30 H HN 0.411 nan 8.280 nan 0.000 0.551 31 I N 0.657 121.254 120.570 0.046 0.000 2.686 31 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 31 I C -0.573 175.499 176.117 -0.075 0.000 1.114 31 I CA -0.908 60.375 61.300 -0.028 0.000 1.038 31 I CB 2.520 40.473 38.000 -0.078 0.000 1.238 31 I HN 0.164 nan 8.210 nan 0.000 0.420 32 K N 5.568 125.914 120.400 -0.090 0.000 2.293 32 K HA 0.631 4.951 4.320 -0.000 0.000 0.267 32 K C -1.206 175.279 176.600 -0.192 0.000 1.010 32 K CA -0.570 55.646 56.287 -0.119 0.000 0.875 32 K CB 1.324 33.777 32.500 -0.079 0.000 1.106 32 K HN 0.465 nan 8.250 nan 0.000 0.450 33 I N 2.196 122.601 120.570 -0.275 0.000 2.359 33 I HA 0.214 4.384 4.170 -0.000 0.000 0.294 33 I C 0.170 176.111 176.117 -0.293 0.000 0.987 33 I CA -0.378 60.698 61.300 -0.374 0.000 1.225 33 I CB 2.011 39.630 38.000 -0.636 0.000 1.366 33 I HN 0.374 nan 8.210 nan 0.000 0.466 34 T N 4.381 118.776 114.554 -0.266 0.000 2.881 34 T HA 0.233 4.583 4.350 -0.000 0.000 0.290 34 T C -0.363 174.225 174.700 -0.187 0.000 1.000 34 T CA -0.604 61.384 62.100 -0.187 0.000 0.978 34 T CB 0.921 69.713 68.868 -0.127 0.000 0.997 34 T HN 0.458 nan 8.240 nan 0.000 0.443 35 N N 2.915 121.539 118.700 -0.128 0.000 2.421 35 N HA 0.259 4.999 4.740 -0.000 0.000 0.260 35 N C 0.971 176.449 175.510 -0.053 0.000 1.173 35 N CA -0.386 52.610 53.050 -0.090 0.000 0.960 35 N CB 0.727 39.199 38.487 -0.025 0.000 1.273 35 N HN 0.701 nan 8.380 nan 0.000 0.497 36 A N 2.618 125.402 122.820 -0.059 0.000 2.119 36 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 36 A C 1.264 178.853 177.584 0.008 0.000 1.153 36 A CA 0.640 52.663 52.037 -0.024 0.000 0.692 36 A CB -0.580 18.407 19.000 -0.022 0.000 0.799 36 A HN 0.591 nan 8.150 nan 0.000 0.458 37 G N -1.843 106.974 108.800 0.028 0.000 2.683 37 G HA2 0.374 4.334 3.960 -0.000 0.000 0.260 37 G HA3 0.374 4.334 3.960 -0.000 0.000 0.260 37 G C 0.965 175.886 174.900 0.034 0.000 1.238 37 G CA 0.086 45.218 45.100 0.053 0.000 0.934 37 G HN 0.424 nan 8.290 nan 0.000 0.534 38 G N -1.098 107.722 108.800 0.034 0.000 2.559 38 G HA2 0.117 4.077 3.960 -0.000 0.000 0.209 38 G HA3 0.117 4.077 3.960 -0.000 0.000 0.209 38 G C 0.924 175.834 174.900 0.017 0.000 1.151 38 G CA -0.215 44.897 45.100 0.021 0.000 0.824 38 G HN 0.562 nan 8.290 nan 0.000 0.543 39 R N 0.145 120.656 120.500 0.018 0.000 2.549 39 R HA 0.514 4.854 4.340 -0.000 0.000 0.267 39 R C 0.289 176.598 176.300 0.014 0.000 1.045 39 R CA -0.797 55.306 56.100 0.005 0.000 1.115 39 R CB 1.180 31.474 30.300 -0.011 0.000 1.121 39 R HN 0.024 nan 8.270 nan 0.000 0.543 40 R N 0.721 121.219 120.500 -0.003 0.000 2.971 40 R HA 0.094 4.433 4.340 -0.000 0.000 0.278 40 R C 0.237 176.547 176.300 0.016 0.000 1.022 40 R CA 0.659 56.762 56.100 0.005 0.000 1.187 40 R CB 0.183 30.464 30.300 -0.032 0.000 1.126 40 R HN 0.618 nan 8.270 nan 0.000 0.510 41 I N -3.607 116.997 120.570 0.056 0.000 3.004 41 I HA 0.588 4.758 4.170 -0.000 0.000 0.305 41 I C -0.810 175.408 176.117 0.169 0.000 1.312 41 I CA -1.010 60.366 61.300 0.127 0.000 0.992 41 I CB 2.470 40.649 38.000 0.299 0.000 1.282 41 I HN 0.562 nan 8.210 nan 0.000 0.449 42 G N 3.407 112.346 108.800 0.232 0.000 2.590 42 G HA2 0.686 4.645 3.960 -0.000 0.000 0.310 42 G HA3 0.686 4.645 3.960 -0.000 0.000 0.310 42 G C -1.596 173.722 174.900 0.696 0.000 1.347 42 G CA -0.590 44.762 45.100 0.421 0.000 0.963 42 G HN 0.903 nan 8.290 nan 0.000 0.494 43 W N 0.901 122.504 121.300 0.506 0.000 3.033 43 W HA 0.824 5.484 4.660 -0.000 0.000 0.336 43 W C -0.957 175.547 176.519 -0.025 0.000 1.173 43 W CA -1.685 55.890 57.345 0.384 0.000 1.185 43 W CB 1.547 31.127 29.460 0.198 0.000 1.425 43 W HN 0.969 nan 8.180 nan 0.000 0.536 44 A N 3.216 126.148 122.820 0.187 0.000 2.572 44 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 44 A C -1.742 175.918 177.584 0.125 0.000 1.072 44 A CA -0.799 51.154 52.037 -0.141 0.000 0.691 44 A CB 1.823 20.364 19.000 -0.766 0.000 1.291 44 A HN 0.479 nan 8.150 nan 0.000 0.404 45 I N 1.106 121.736 120.570 0.102 0.000 2.460 45 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 45 I C 0.114 176.249 176.117 0.031 0.000 0.989 45 I CA -0.342 61.027 61.300 0.114 0.000 1.173 45 I CB 1.581 39.675 38.000 0.157 0.000 1.338 45 I HN 0.709 nan 8.210 nan 0.000 0.456 46 K N 3.408 123.830 120.400 0.036 0.000 2.443 46 K HA 0.510 4.830 4.320 -0.000 0.000 0.252 46 K C -0.356 176.252 176.600 0.012 0.000 0.933 46 K CA -0.381 55.913 56.287 0.012 0.000 0.792 46 K CB 2.358 34.860 32.500 0.004 0.000 1.185 46 K HN 0.845 nan 8.250 nan 0.000 0.425 47 T N -1.135 113.419 114.554 -0.000 0.000 2.876 47 T HA 0.342 4.692 4.350 -0.000 0.000 0.277 47 T C 0.616 175.303 174.700 -0.022 0.000 0.997 47 T CA -0.340 61.753 62.100 -0.012 0.000 0.966 47 T CB 1.406 70.265 68.868 -0.015 0.000 1.312 47 T HN 0.426 nan 8.240 nan 0.000 0.598 48 T N 0.829 115.359 114.554 -0.039 0.000 3.040 48 T HA 0.353 4.703 4.350 -0.000 0.000 0.266 48 T C 0.307 174.973 174.700 -0.056 0.000 1.005 48 T CA -0.344 61.730 62.100 -0.043 0.000 0.906 48 T CB -0.221 68.619 68.868 -0.047 0.000 1.082 48 T HN 0.610 nan 8.240 nan 0.000 0.531 49 N N 1.484 120.147 118.700 -0.062 0.000 2.722 49 N HA 0.211 4.950 4.740 -0.000 0.000 0.242 49 N C 0.954 176.430 175.510 -0.057 0.000 1.398 49 N CA -0.087 52.919 53.050 -0.074 0.000 0.755 49 N CB 0.692 39.108 38.487 -0.117 0.000 1.268 49 N HN 0.056 nan 8.380 nan 0.000 0.522 50 M N 0.247 119.824 119.600 -0.039 0.000 2.260 50 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 50 M C 1.591 177.876 176.300 -0.024 0.000 1.066 50 M CA 1.307 56.592 55.300 -0.025 0.000 1.082 50 M CB -0.371 32.217 32.600 -0.019 0.000 1.388 50 M HN 0.313 nan 8.290 nan 0.000 0.419 51 R N -0.117 120.360 120.500 -0.038 0.000 2.062 51 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 51 R C 2.516 178.794 176.300 -0.036 0.000 1.136 51 R CA 1.297 57.376 56.100 -0.035 0.000 0.948 51 R CB -0.304 29.969 30.300 -0.045 0.000 0.845 51 R HN 0.390 nan 8.270 nan 0.000 0.430 52 R N 0.465 120.921 120.500 -0.073 0.000 2.064 52 R HA 0.111 4.451 4.340 -0.000 0.000 0.221 52 R C 0.711 176.996 176.300 -0.025 0.000 1.136 52 R CA 0.443 56.490 56.100 -0.088 0.000 0.980 52 R CB 0.112 30.271 30.300 -0.234 0.000 0.876 52 R HN -0.001 nan 8.270 nan 0.000 0.437 53 L N -0.396 120.805 121.223 -0.037 0.000 2.454 53 L HA 0.530 4.870 4.340 -0.000 0.000 0.256 53 L C 0.334 177.227 176.870 0.038 0.000 1.136 53 L CA -0.664 54.186 54.840 0.016 0.000 0.804 53 L CB 1.243 43.293 42.059 -0.015 0.000 1.181 53 L HN 0.262 nan 8.230 nan 0.000 0.469 54 G N -0.224 108.617 108.800 0.068 0.000 2.759 54 G HA2 0.575 4.535 3.960 -0.000 0.000 0.297 54 G HA3 0.575 4.535 3.960 -0.000 0.000 0.297 54 G C -1.545 173.389 174.900 0.058 0.000 1.434 54 G CA -0.310 44.823 45.100 0.055 0.000 0.980 54 G HN 0.339 nan 8.290 nan 0.000 0.531 55 V N 0.524 120.462 119.914 0.039 0.000 3.126 55 V HA 0.932 5.052 4.120 -0.000 0.000 0.314 55 V C -0.930 175.181 176.094 0.029 0.000 1.138 55 V CA -0.709 61.613 62.300 0.038 0.000 1.034 55 V CB 2.335 34.187 31.823 0.047 0.000 1.075 55 V HN 0.977 nan 8.190 nan 0.000 0.442 56 D N 1.002 121.419 120.400 0.028 0.000 2.334 56 D HA 0.272 4.912 4.640 -0.000 0.000 0.182 56 D C -3.200 173.119 176.300 0.031 0.000 1.157 56 D CA -0.492 53.525 54.000 0.028 0.000 0.807 56 D CB 2.052 42.858 40.800 0.010 0.000 2.649 56 D HN 0.344 nan 8.370 nan 0.000 0.494 57 P HA 0.369 nan 4.420 nan 0.000 0.277 57 P C -2.202 175.193 177.300 0.157 0.000 1.240 57 P CA -1.347 61.813 63.100 0.100 0.000 0.798 57 P CB 0.776 32.550 31.700 0.124 0.000 0.979 58 P HA 0.033 nan 4.420 nan 0.000 0.245 58 P C -0.227 176.932 177.300 -0.236 0.000 1.206 58 P CA 0.701 63.794 63.100 -0.012 0.000 0.781 58 P CB 0.225 31.884 31.700 -0.069 0.000 0.994 59 S N -2.814 112.491 115.700 -0.659 0.000 2.565 59 S HA 0.723 5.193 4.470 -0.000 0.000 0.274 59 S C -0.527 173.046 174.600 -1.712 0.000 1.144 59 S CA -0.310 56.926 58.200 -1.606 0.000 0.849 59 S CB 1.604 63.916 63.200 -1.480 0.000 1.103 59 S HN 0.255 nan 8.310 nan 0.000 0.455 60 G N -0.180 107.220 108.800 -2.334 0.000 2.489 60 G HA2 0.600 4.559 3.960 -0.000 0.000 0.305 60 G HA3 0.600 4.559 3.960 -0.000 0.000 0.305 60 G C -1.999 172.603 174.900 -0.497 0.000 1.311 60 G CA -0.279 44.252 45.100 -0.949 0.000 0.813 60 G HN 1.369 nan 8.290 nan 0.000 0.480 61 V N 0.054 120.008 119.914 0.068 0.000 2.495 61 V HA 0.746 4.866 4.120 -0.000 0.000 0.298 61 V C -0.907 175.351 176.094 0.272 0.000 1.031 61 V CA -0.683 61.742 62.300 0.209 0.000 0.871 61 V CB 1.379 33.321 31.823 0.198 0.000 0.988 61 V HN 0.573 nan 8.190 nan 0.000 0.432 62 L N 3.700 125.087 121.223 0.272 0.000 2.409 62 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 62 L C 0.223 177.166 176.870 0.122 0.000 0.980 62 L CA 0.012 54.974 54.840 0.205 0.000 0.826 62 L CB 1.720 43.900 42.059 0.201 0.000 1.268 62 L HN 0.616 nan 8.230 nan 0.000 0.407 63 D N 3.540 123.990 120.400 0.083 0.000 2.314 63 D HA 0.203 4.843 4.640 -0.000 0.000 0.252 63 D C -2.270 174.055 176.300 0.042 0.000 1.295 63 D CA -0.642 53.390 54.000 0.052 0.000 0.995 63 D CB 0.512 41.337 40.800 0.041 0.000 1.125 63 D HN 0.247 nan 8.370 nan 0.000 0.537 64 P HA 0.123 nan 4.420 nan 0.000 0.282 64 P C -0.259 177.048 177.300 0.011 0.000 1.249 64 P CA -0.065 63.047 63.100 0.020 0.000 0.806 64 P CB 1.272 32.982 31.700 0.017 0.000 0.984 65 S N -1.988 113.712 115.700 -0.001 0.000 2.981 65 S HA -0.226 4.244 4.470 -0.000 0.000 0.274 65 S C 0.516 175.110 174.600 -0.009 0.000 1.297 65 S CA 1.300 59.495 58.200 -0.008 0.000 1.266 65 S CB -1.560 61.638 63.200 -0.003 0.000 1.542 65 S HN 0.760 nan 8.310 nan 0.000 0.674 66 E N 1.531 121.730 120.200 -0.000 0.000 2.345 66 E HA 0.449 4.799 4.350 -0.000 0.000 0.259 66 E C -0.052 176.538 176.600 -0.016 0.000 1.117 66 E CA -0.377 56.026 56.400 0.006 0.000 0.913 66 E CB 0.541 30.261 29.700 0.033 0.000 1.057 66 E HN 0.480 nan 8.360 nan 0.000 0.432 67 K N 0.035 120.425 120.400 -0.017 0.000 2.536 67 K HA 0.675 4.995 4.320 -0.000 0.000 0.269 67 K C -1.545 175.028 176.600 -0.045 0.000 0.965 67 K CA -0.991 55.262 56.287 -0.056 0.000 0.860 67 K CB 2.171 34.633 32.500 -0.063 0.000 1.423 67 K HN 0.268 nan 8.250 nan 0.000 0.438 68 V N 1.461 121.314 119.914 -0.101 0.000 3.114 68 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 68 V C -1.927 174.097 176.094 -0.117 0.000 1.168 68 V CA -1.032 61.221 62.300 -0.078 0.000 1.015 68 V CB 2.197 33.992 31.823 -0.046 0.000 1.050 68 V HN 0.719 nan 8.190 nan 0.000 0.433 69 L N 6.471 127.656 121.223 -0.063 0.000 2.324 69 L HA 0.615 4.955 4.340 -0.000 0.000 0.274 69 L C -0.218 176.597 176.870 -0.092 0.000 1.012 69 L CA -0.082 54.722 54.840 -0.060 0.000 0.859 69 L CB 1.247 43.312 42.059 0.010 0.000 1.224 69 L HN 0.798 nan 8.230 nan 0.000 0.429 70 M N 3.840 123.355 119.600 -0.141 0.000 2.537 70 M HA 0.804 5.284 4.480 -0.000 0.000 0.324 70 M C -1.109 175.050 176.300 -0.235 0.000 1.187 70 M CA -0.462 54.751 55.300 -0.144 0.000 0.993 70 M CB 1.953 34.505 32.600 -0.080 0.000 1.666 70 M HN 0.554 nan 8.290 nan 0.000 0.461 71 A N 3.684 126.346 122.820 -0.263 0.000 2.260 71 A HA 0.626 4.946 4.320 -0.000 0.000 0.314 71 A C -0.692 176.836 177.584 -0.093 0.000 1.257 71 A CA -0.676 51.151 52.037 -0.349 0.000 0.871 71 A CB 0.510 19.259 19.000 -0.418 0.000 1.166 71 A HN 0.718 nan 8.150 nan 0.000 0.522 72 V N 2.647 122.566 119.914 0.008 0.000 2.481 72 V HA 0.514 4.634 4.120 -0.000 0.000 0.286 72 V C 0.397 176.633 176.094 0.236 0.000 1.042 72 V CA -0.294 62.090 62.300 0.140 0.000 0.928 72 V CB 1.386 33.334 31.823 0.208 0.000 0.986 72 V HN 0.925 nan 8.190 nan 0.000 0.462 73 S N 2.209 118.052 115.700 0.238 0.000 2.607 73 S HA 0.659 5.129 4.470 -0.000 0.000 0.303 73 S C -0.709 174.111 174.600 0.366 0.000 1.086 73 S CA -0.642 57.722 58.200 0.273 0.000 0.995 73 S CB 1.885 65.181 63.200 0.161 0.000 1.084 73 S HN 0.886 nan 8.310 nan 0.000 0.507 74 C N 2.150 121.703 119.300 0.422 0.000 2.522 74 C HA 0.515 4.975 4.460 -0.000 0.000 0.344 74 C C -0.416 174.788 174.990 0.357 0.000 1.104 74 C CA -0.664 58.611 59.018 0.429 0.000 1.317 74 C CB -0.197 27.980 27.740 0.730 0.000 1.896 74 C HN 1.014 nan 8.230 nan 0.000 0.443 75 D N 2.406 122.959 120.400 0.255 0.000 2.377 75 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 75 D C 0.717 177.229 176.300 0.354 0.000 1.196 75 D CA 0.585 54.730 54.000 0.241 0.000 0.962 75 D CB 1.393 42.285 40.800 0.154 0.000 1.127 75 D HN 0.751 nan 8.370 nan 0.000 0.471 76 T N -0.717 114.000 114.554 0.271 0.000 2.795 76 T HA 0.421 4.771 4.350 -0.000 0.000 0.314 76 T C -0.009 174.917 174.700 0.376 0.000 1.069 76 T CA 0.118 62.367 62.100 0.248 0.000 1.071 76 T CB 0.034 68.987 68.868 0.141 0.000 0.988 76 T HN 0.404 nan 8.240 nan 0.000 0.543 77 F N -0.557 119.424 119.950 0.052 0.000 3.826 77 F HA 0.543 5.070 4.527 -0.000 0.000 0.329 77 F C -1.326 174.484 175.800 0.016 0.000 1.070 77 F CA -1.269 56.729 58.000 -0.003 0.000 0.835 77 F CB 0.794 39.744 39.000 -0.083 0.000 1.686 77 F HN 0.548 nan 8.300 nan 0.000 0.499 78 N N 0.439 119.304 118.700 0.274 0.000 2.750 78 N HA 0.390 5.130 4.740 -0.000 0.000 0.253 78 N C 0.466 176.060 175.510 0.140 0.000 1.408 78 N CA 0.337 53.436 53.050 0.082 0.000 0.780 78 N CB 1.357 39.892 38.487 0.080 0.000 1.191 78 N HN 1.040 nan 8.380 nan 0.000 0.511 79 A N 1.518 124.349 122.820 0.019 0.000 2.159 79 A HA -0.186 4.134 4.320 -0.000 0.000 0.222 79 A C 2.056 179.688 177.584 0.080 0.000 1.163 79 A CA 2.122 54.235 52.037 0.127 0.000 0.664 79 A CB -0.327 18.749 19.000 0.127 0.000 0.803 79 A HN 0.622 nan 8.150 nan 0.000 0.470 80 A N -0.736 122.114 122.820 0.050 0.000 1.872 80 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 80 A C 2.402 180.007 177.584 0.034 0.000 1.187 80 A CA 2.268 54.325 52.037 0.034 0.000 0.614 80 A CB -1.045 17.966 19.000 0.019 0.000 0.826 80 A HN 0.627 nan 8.150 nan 0.000 0.442 81 T N -0.175 114.405 114.554 0.043 0.000 2.755 81 T HA 0.045 4.394 4.350 -0.000 0.000 0.251 81 T C 0.838 175.548 174.700 0.018 0.000 1.044 81 T CA 0.581 62.700 62.100 0.030 0.000 1.154 81 T CB -0.626 68.260 68.868 0.029 0.000 0.866 81 T HN 0.609 nan 8.240 nan 0.000 0.416 82 E N 2.168 122.380 120.200 0.020 0.000 2.428 82 E HA 0.121 4.471 4.350 -0.000 0.000 0.257 82 E C -0.387 176.174 176.600 -0.065 0.000 1.197 82 E CA -0.430 55.944 56.400 -0.044 0.000 0.974 82 E CB 0.379 30.008 29.700 -0.118 0.000 0.976 82 E HN 0.339 nan 8.360 nan 0.000 0.463 83 D N 0.400 120.747 120.400 -0.090 0.000 2.341 83 D HA 0.097 4.737 4.640 -0.000 0.000 0.245 83 D C -0.038 176.204 176.300 -0.097 0.000 1.106 83 D CA -0.095 53.866 54.000 -0.065 0.000 0.905 83 D CB 0.881 41.654 40.800 -0.046 0.000 1.202 83 D HN 0.293 nan 8.370 nan 0.000 0.426 84 L N 1.695 122.912 121.223 -0.009 0.000 3.259 84 L HA 0.256 4.596 4.340 -0.000 0.000 0.292 84 L C 1.272 178.268 176.870 0.210 0.000 1.219 84 L CA -0.334 54.576 54.840 0.115 0.000 1.035 84 L CB 0.039 42.152 42.059 0.090 0.000 1.424 84 L HN 0.313 nan 8.230 nan 0.000 0.603 85 N N -0.072 118.682 118.700 0.090 0.000 2.254 85 N HA 0.115 4.855 4.740 -0.000 0.000 0.190 85 N C 0.191 175.716 175.510 0.026 0.000 1.107 85 N CA 0.079 53.165 53.050 0.059 0.000 0.869 85 N CB 0.332 38.843 38.487 0.039 0.000 0.983 85 N HN 0.279 nan 8.380 nan 0.000 0.487 86 N N 1.388 120.099 118.700 0.019 0.000 2.401 86 N HA 0.139 4.879 4.740 -0.000 0.000 0.264 86 N C -1.111 174.383 175.510 -0.027 0.000 1.238 86 N CA 0.076 53.121 53.050 -0.008 0.000 0.889 86 N CB 0.654 39.133 38.487 -0.014 0.000 1.196 86 N HN 0.152 nan 8.380 nan 0.000 0.511 87 D N 0.508 120.885 120.400 -0.038 0.000 2.181 87 D HA 0.447 5.087 4.640 -0.000 0.000 0.248 87 D C 0.129 176.366 176.300 -0.104 0.000 1.020 87 D CA 0.021 53.969 54.000 -0.088 0.000 0.891 87 D CB 1.924 42.649 40.800 -0.125 0.000 1.187 87 D HN -0.067 nan 8.370 nan 0.000 0.443 88 R N 0.750 121.197 120.500 -0.089 0.000 2.710 88 R HA 0.619 4.959 4.340 -0.000 0.000 0.270 88 R C -1.404 174.870 176.300 -0.043 0.000 1.021 88 R CA -0.704 55.360 56.100 -0.060 0.000 0.889 88 R CB 1.818 32.099 30.300 -0.031 0.000 1.243 88 R HN 0.385 nan 8.270 nan 0.000 0.464 89 I N 1.517 122.074 120.570 -0.022 0.000 2.418 89 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 89 I C -0.850 175.280 176.117 0.021 0.000 1.008 89 I CA -0.680 60.619 61.300 -0.002 0.000 1.104 89 I CB 1.850 39.851 38.000 0.002 0.000 1.264 89 I HN 0.530 nan 8.210 nan 0.000 0.438 90 C N 8.129 127.451 119.300 0.036 0.000 2.303 90 C HA 0.578 5.038 4.460 -0.000 0.000 0.326 90 C C -0.107 174.948 174.990 0.109 0.000 1.285 90 C CA -0.460 58.599 59.018 0.069 0.000 1.675 90 C CB 0.002 27.780 27.740 0.064 0.000 2.289 90 C HN 0.524 nan 8.230 nan 0.000 0.512 91 I N 5.357 126.025 120.570 0.164 0.000 2.355 91 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 91 I C -0.117 176.284 176.117 0.474 0.000 0.999 91 I CA -0.104 61.348 61.300 0.252 0.000 1.163 91 I CB 1.386 39.468 38.000 0.138 0.000 1.316 91 I HN 0.660 nan 8.210 nan 0.000 0.454 92 E N 6.370 126.868 120.200 0.497 0.000 2.187 92 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 92 E C -1.583 175.566 176.600 0.914 0.000 0.896 92 E CA -0.663 56.084 56.400 0.578 0.000 0.766 92 E CB 2.163 32.057 29.700 0.323 0.000 1.142 92 E HN 0.549 nan 8.360 nan 0.000 0.408 93 W N 1.220 122.795 121.300 0.458 0.000 3.137 93 W HA 0.702 5.361 4.660 -0.000 0.000 0.324 93 W C -1.225 175.425 176.519 0.218 0.000 1.253 93 W CA -0.781 56.845 57.345 0.469 0.000 1.183 93 W CB 1.284 30.962 29.460 0.364 0.000 1.424 93 W HN 0.378 nan 8.180 nan 0.000 0.566 94 T N 0.966 115.583 114.554 0.106 0.000 2.792 94 T HA 0.387 4.736 4.350 -0.000 0.000 0.303 94 T C -1.067 173.571 174.700 -0.103 0.000 1.310 94 T CA -0.731 61.248 62.100 -0.201 0.000 1.007 94 T CB 0.962 69.546 68.868 -0.473 0.000 1.335 94 T HN 0.614 nan 8.240 nan 0.000 0.504 95 N N 1.092 119.701 118.700 -0.153 0.000 2.399 95 N HA 0.427 5.166 4.740 -0.000 0.000 0.250 95 N C -0.293 175.028 175.510 -0.315 0.000 1.272 95 N CA -0.219 52.743 53.050 -0.146 0.000 0.928 95 N CB 0.487 38.910 38.487 -0.107 0.000 1.158 95 N HN 0.718 nan 8.380 nan 0.000 0.463 96 T N -1.824 112.526 114.554 -0.341 0.000 2.867 96 T HA 0.450 4.800 4.350 -0.000 0.000 0.282 96 T C -2.581 171.898 174.700 -0.367 0.000 1.000 96 T CA -1.972 59.784 62.100 -0.574 0.000 1.042 96 T CB 1.054 69.515 68.868 -0.679 0.000 0.973 96 T HN 0.242 nan 8.240 nan 0.000 0.465 97 P HA 0.022 nan 4.420 nan 0.000 0.261 97 P C 0.605 177.850 177.300 -0.092 0.000 1.165 97 P CA 0.122 63.131 63.100 -0.151 0.000 0.759 97 P CB 0.371 32.064 31.700 -0.012 0.000 0.772 98 D N 1.942 122.307 120.400 -0.058 0.000 2.382 98 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 98 D C 1.200 177.487 176.300 -0.021 0.000 1.026 98 D CA 2.197 56.175 54.000 -0.037 0.000 0.913 98 D CB -0.319 40.466 40.800 -0.025 0.000 0.894 98 D HN 0.610 nan 8.370 nan 0.000 0.453 99 G N -0.758 108.040 108.800 -0.005 0.000 3.712 99 G HA2 0.572 4.532 3.960 -0.000 0.000 0.327 99 G HA3 0.572 4.532 3.960 -0.000 0.000 0.327 99 G C -0.792 174.129 174.900 0.035 0.000 1.566 99 G CA 0.134 45.241 45.100 0.011 0.000 0.953 99 G HN 0.323 nan 8.290 nan 0.000 0.488 100 A N 0.871 123.707 122.820 0.026 0.000 2.311 100 A HA 0.970 5.290 4.320 -0.000 0.000 0.334 100 A C 0.315 177.957 177.584 0.096 0.000 1.139 100 A CA -0.190 51.897 52.037 0.083 0.000 0.830 100 A CB 1.545 20.560 19.000 0.026 0.000 1.234 100 A HN 1.563 nan 8.150 nan 0.000 0.483 101 A N 0.660 123.577 122.820 0.161 0.000 2.312 101 A HA 0.589 4.909 4.320 -0.000 0.000 0.328 101 A C 0.028 177.719 177.584 0.179 0.000 1.158 101 A CA -0.641 51.477 52.037 0.135 0.000 0.821 101 A CB 0.309 19.376 19.000 0.111 0.000 1.170 101 A HN 0.726 nan 8.150 nan 0.000 0.490 102 K N 1.539 122.019 120.400 0.132 0.000 2.079 102 K HA 0.143 4.463 4.320 -0.000 0.000 0.255 102 K C -0.402 176.295 176.600 0.162 0.000 1.114 102 K CA 0.575 56.951 56.287 0.149 0.000 1.056 102 K CB -0.253 32.312 32.500 0.108 0.000 1.176 102 K HN 0.660 nan 8.250 nan 0.000 0.353 103 Q N 3.298 123.242 119.800 0.239 0.000 2.507 103 Q HA 0.057 4.397 4.340 -0.000 0.000 0.242 103 Q C -1.524 174.628 176.000 0.253 0.000 0.911 103 Q CA -0.616 55.299 55.803 0.188 0.000 1.019 103 Q CB 0.620 29.408 28.738 0.084 0.000 1.523 103 Q HN 0.418 nan 8.270 nan 0.000 0.459 104 F N 3.497 123.496 119.950 0.080 0.000 2.578 104 F HA 0.218 4.745 4.527 -0.000 0.000 0.376 104 F C -0.293 175.289 175.800 -0.364 0.000 1.085 104 F CA 0.764 58.810 58.000 0.078 0.000 1.260 104 F CB 0.467 39.459 39.000 -0.013 0.000 1.095 104 F HN 0.408 nan 8.300 nan 0.000 0.573 105 R N 6.023 125.326 120.500 -1.994 0.000 2.412 105 R HA 0.161 4.501 4.340 -0.000 0.000 0.304 105 R C 1.116 176.496 176.300 -1.534 0.000 1.066 105 R CA -0.760 54.266 56.100 -1.790 0.000 0.923 105 R CB 1.334 30.463 30.300 -1.950 0.000 1.156 105 R HN 0.821 nan 8.270 nan 0.000 0.513 106 R N 2.457 122.460 120.500 -0.828 0.000 2.165 106 R HA -0.279 4.061 4.340 -0.000 0.000 0.254 106 R C 0.640 176.867 176.300 -0.122 0.000 1.153 106 R CA 2.441 58.361 56.100 -0.300 0.000 0.971 106 R CB -0.024 30.227 30.300 -0.081 0.000 0.878 106 R HN 0.563 nan 8.270 nan 0.000 0.449 107 E N -0.162 119.863 120.200 -0.291 0.000 2.086 107 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 107 E C 1.680 178.281 176.600 0.002 0.000 1.012 107 E CA 1.907 58.207 56.400 -0.167 0.000 0.812 107 E CB -0.491 29.049 29.700 -0.267 0.000 0.743 107 E HN 0.457 nan 8.360 nan 0.000 0.453 108 W N -0.308 120.934 121.300 -0.097 0.000 2.303 108 W HA -0.212 4.448 4.660 -0.000 0.000 0.287 108 W C 1.851 178.234 176.519 -0.226 0.000 1.213 108 W CA 0.917 58.157 57.345 -0.174 0.000 1.203 108 W CB -1.046 28.254 29.460 -0.266 0.000 1.136 108 W HN 0.151 nan 8.180 nan 0.000 0.547 109 F N -0.444 119.602 119.950 0.161 0.000 2.179 109 F HA -0.092 4.435 4.527 -0.000 0.000 0.292 109 F C 2.556 178.395 175.800 0.065 0.000 1.089 109 F CA 1.264 59.336 58.000 0.121 0.000 1.295 109 F CB -1.244 37.843 39.000 0.145 0.000 1.041 109 F HN -0.175 nan 8.300 nan 0.000 0.487 110 Q N 0.494 120.423 119.800 0.216 0.000 2.045 110 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 110 Q C 1.559 177.596 176.000 0.063 0.000 0.991 110 Q CA 1.068 56.937 55.803 0.110 0.000 0.851 110 Q CB -0.870 27.906 28.738 0.063 0.000 0.911 110 Q HN 0.392 nan 8.270 nan 0.000 0.418 111 G N 1.058 109.888 108.800 0.049 0.000 2.720 111 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.237 111 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.237 111 G C -0.568 174.340 174.900 0.014 0.000 1.239 111 G CA -0.556 44.560 45.100 0.027 0.000 0.847 111 G HN 0.129 nan 8.290 nan 0.000 0.593 112 D N -0.018 120.384 120.400 0.004 0.000 2.443 112 D HA 0.484 5.124 4.640 -0.000 0.000 0.239 112 D C 0.835 177.121 176.300 -0.023 0.000 1.136 112 D CA 1.558 55.554 54.000 -0.007 0.000 0.879 112 D CB 1.233 42.029 40.800 -0.008 0.000 1.195 112 D HN 0.820 nan 8.370 nan 0.000 0.443 113 G N -0.029 108.751 108.800 -0.034 0.000 2.356 113 G HA2 0.205 4.164 3.960 -0.000 0.000 0.288 113 G HA3 0.205 4.164 3.960 -0.000 0.000 0.288 113 G C -1.325 173.531 174.900 -0.072 0.000 1.302 113 G CA -0.974 44.090 45.100 -0.060 0.000 0.887 113 G HN 0.381 nan 8.290 nan 0.000 0.521 114 M N 0.259 119.796 119.600 -0.104 0.000 2.264 114 M HA 0.685 5.165 4.480 -0.000 0.000 0.352 114 M C -0.670 175.527 176.300 -0.173 0.000 1.173 114 M CA -0.759 54.469 55.300 -0.120 0.000 1.075 114 M CB 1.897 34.426 32.600 -0.119 0.000 1.621 114 M HN 0.397 nan 8.290 nan 0.000 0.457 115 V N 4.469 124.289 119.914 -0.155 0.000 2.577 115 V HA 0.515 4.635 4.120 -0.000 0.000 0.303 115 V C -0.707 175.234 176.094 -0.256 0.000 1.042 115 V CA -0.626 61.569 62.300 -0.175 0.000 0.872 115 V CB 2.293 34.112 31.823 -0.007 0.000 0.998 115 V HN 0.811 nan 8.190 nan 0.000 0.423 116 R N 3.881 124.052 120.500 -0.548 0.000 2.598 116 R HA 0.747 5.087 4.340 -0.000 0.000 0.279 116 R C -0.491 175.367 176.300 -0.737 0.000 0.984 116 R CA -0.635 54.947 56.100 -0.863 0.000 0.999 116 R CB 1.463 30.686 30.300 -1.795 0.000 1.114 116 R HN 0.666 nan 8.270 nan 0.000 0.493 117 R N 1.377 121.639 120.500 -0.396 0.000 2.867 117 R HA 0.493 4.833 4.340 -0.000 0.000 0.268 117 R C -1.148 175.383 176.300 0.385 0.000 1.014 117 R CA -1.079 55.071 56.100 0.084 0.000 0.946 117 R CB 2.254 32.603 30.300 0.082 0.000 1.208 117 R HN 0.374 nan 8.270 nan 0.000 0.477 118 K N 1.121 121.770 120.400 0.416 0.000 2.561 118 K HA 0.267 4.586 4.320 -0.000 0.000 0.254 118 K C -1.605 175.090 176.600 0.157 0.000 0.942 118 K CA -0.573 55.882 56.287 0.280 0.000 0.818 118 K CB 1.683 34.340 32.500 0.262 0.000 1.306 118 K HN 0.533 nan 8.250 nan 0.000 0.435 119 N N 4.236 122.994 118.700 0.098 0.000 2.400 119 N HA 0.396 5.136 4.740 -0.000 0.000 0.288 119 N C -1.075 174.451 175.510 0.025 0.000 1.024 119 N CA -0.432 52.651 53.050 0.056 0.000 0.894 119 N CB 1.537 40.050 38.487 0.043 0.000 1.173 119 N HN 0.426 nan 8.380 nan 0.000 0.487 120 L N 4.003 125.232 121.223 0.009 0.000 2.318 120 L HA 0.419 4.759 4.340 -0.000 0.000 0.277 120 L C -2.375 174.482 176.870 -0.022 0.000 1.008 120 L CA -1.732 53.103 54.840 -0.009 0.000 0.846 120 L CB 2.045 44.095 42.059 -0.015 0.000 1.220 120 L HN 0.179 nan 8.230 nan 0.000 0.423 121 P HA 0.297 nan 4.420 nan 0.000 0.282 121 P C -0.644 176.603 177.300 -0.087 0.000 1.249 121 P CA -0.570 62.497 63.100 -0.054 0.000 0.806 121 P CB 1.506 33.182 31.700 -0.041 0.000 0.984 122 I N 1.959 122.430 120.570 -0.166 0.000 2.342 122 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 122 I C 0.818 176.727 176.117 -0.346 0.000 1.010 122 I CA -0.393 60.728 61.300 -0.298 0.000 1.308 122 I CB 0.013 37.660 38.000 -0.587 0.000 1.400 122 I HN 0.312 nan 8.210 nan 0.000 0.488 123 E N 5.506 125.560 120.200 -0.244 0.000 2.113 123 E HA 0.304 4.654 4.350 -0.000 0.000 0.273 123 E C -1.480 175.046 176.600 -0.124 0.000 0.924 123 E CA -0.677 55.639 56.400 -0.141 0.000 0.764 123 E CB 0.831 30.517 29.700 -0.023 0.000 1.104 123 E HN 0.330 nan 8.360 nan 0.000 0.406 124 Y N 2.813 123.173 120.300 0.100 0.000 2.365 124 Y HA 0.181 4.731 4.550 -0.000 0.000 0.340 124 Y C 0.395 176.433 175.900 0.230 0.000 1.016 124 Y CA -0.623 57.597 58.100 0.200 0.000 1.196 124 Y CB 0.594 39.148 38.460 0.157 0.000 1.167 124 Y HN 0.399 nan 8.280 nan 0.000 0.509 125 N N 4.408 123.367 118.700 0.432 0.000 2.437 125 N HA 0.379 5.119 4.740 -0.000 0.000 0.259 125 N C -1.079 174.545 175.510 0.189 0.000 0.983 125 N CA -0.208 52.991 53.050 0.248 0.000 0.937 125 N CB 0.477 39.066 38.487 0.170 0.000 1.122 125 N HN 0.587 nan 8.380 nan 0.000 0.499 126 L N 0.000 121.301 121.223 0.130 0.000 2.949 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 L CA 0.000 54.867 54.840 0.045 0.000 0.813 126 L CB 0.000 42.102 42.059 0.071 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502