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 2bvu_1_D DATA FIRST_RESID 3 DATA SEQUENCE SVPPGDINTQ PSQKIVFNAP YDDKHTYHIK ITNAGGRRIG WAIKTTNMRR DATA SEQUENCE LSVDPPCGVL DPKEKVLMAV SCDTFNAATE RLNNDRITIE 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 58.172 58.200 -0.047 0.000 1.107 3 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 4 V N -0.097 119.787 119.914 -0.050 0.000 2.686 4 V HA 0.804 4.923 4.120 -0.001 0.000 0.295 4 V C -2.463 173.604 176.094 -0.046 0.000 1.057 4 V CA -1.904 60.371 62.300 -0.041 0.000 1.012 4 V CB 0.231 32.034 31.823 -0.035 0.000 1.006 4 V HN 0.848 nan 8.190 nan 0.000 0.477 5 P HA 0.434 nan 4.420 nan 0.000 0.281 5 P C -2.760 174.535 177.300 -0.009 0.000 1.252 5 P CA -1.721 61.358 63.100 -0.036 0.000 0.778 5 P CB 0.106 31.791 31.700 -0.024 0.000 0.895 6 P HA 0.132 nan 4.420 nan 0.000 0.268 6 P C 0.896 178.299 177.300 0.172 0.000 1.205 6 P CA 0.179 63.332 63.100 0.089 0.000 0.771 6 P CB 0.384 32.132 31.700 0.079 0.000 0.858 7 G N 1.992 110.910 108.800 0.198 0.000 2.527 7 G HA2 0.205 4.165 3.960 -0.001 0.000 0.279 7 G HA3 0.205 4.165 3.960 -0.001 0.000 0.279 7 G C -0.335 174.773 174.900 0.348 0.000 1.374 7 G CA -0.388 44.828 45.100 0.194 0.000 1.053 7 G HN 0.603 nan 8.290 nan 0.000 0.539 8 D N -1.666 118.864 120.400 0.216 0.000 2.506 8 D HA 0.505 5.144 4.640 -0.001 0.000 0.254 8 D C 0.528 176.746 176.300 -0.138 0.000 1.089 8 D CA -0.740 53.385 54.000 0.209 0.000 1.050 8 D CB 1.247 42.185 40.800 0.231 0.000 1.221 8 D HN 0.549 nan 8.370 nan 0.000 0.589 9 I N -3.531 116.796 120.570 -0.405 0.000 2.982 9 I HA 0.543 4.712 4.170 -0.001 0.000 0.312 9 I C -0.813 175.145 176.117 -0.266 0.000 1.041 9 I CA -1.015 59.993 61.300 -0.486 0.000 1.053 9 I CB 1.643 39.108 38.000 -0.891 0.000 1.248 9 I HN 0.039 nan 8.210 nan 0.000 0.471 10 N N 1.881 120.446 118.700 -0.225 0.000 2.342 10 N HA 0.460 5.199 4.740 -0.001 0.000 0.293 10 N C -0.851 174.559 175.510 -0.167 0.000 1.026 10 N CA -0.335 52.626 53.050 -0.147 0.000 0.857 10 N CB 2.185 40.609 38.487 -0.105 0.000 1.256 10 N HN 0.839 nan 8.380 nan 0.000 0.484 11 T N -1.168 113.309 114.554 -0.127 0.000 2.912 11 T HA 0.564 4.913 4.350 -0.001 0.000 0.288 11 T C -0.404 174.253 174.700 -0.072 0.000 1.030 11 T CA -0.843 61.186 62.100 -0.117 0.000 1.020 11 T CB 1.867 70.672 68.868 -0.105 0.000 1.056 11 T HN 0.302 nan 8.240 nan 0.000 0.480 12 Q N 1.868 121.633 119.800 -0.058 0.000 2.290 12 Q HA 0.407 4.746 4.340 -0.001 0.000 0.269 12 Q C -2.640 173.356 176.000 -0.006 0.000 1.016 12 Q CA -2.142 53.644 55.803 -0.027 0.000 0.754 12 Q CB 2.484 31.209 28.738 -0.022 0.000 1.247 12 Q HN 0.532 nan 8.270 nan 0.000 0.451 13 P HA -0.034 nan 4.420 nan 0.000 0.272 13 P C 0.262 177.547 177.300 -0.026 0.000 1.240 13 P CA -0.027 63.068 63.100 -0.010 0.000 0.791 13 P CB 1.226 32.920 31.700 -0.009 0.000 0.978 14 S N 0.285 115.971 115.700 -0.024 0.000 2.421 14 S HA -0.061 4.408 4.470 -0.001 0.000 0.224 14 S C 1.480 176.067 174.600 -0.021 0.000 1.035 14 S CA 0.915 59.100 58.200 -0.025 0.000 0.953 14 S CB -0.202 62.986 63.200 -0.020 0.000 0.810 14 S HN 0.485 nan 8.310 nan 0.000 0.497 15 Q N -0.099 119.687 119.800 -0.025 0.000 2.532 15 Q HA 0.306 4.645 4.340 -0.001 0.000 0.247 15 Q C 0.026 176.002 176.000 -0.041 0.000 0.872 15 Q CA 0.152 55.940 55.803 -0.024 0.000 0.963 15 Q CB 0.710 29.435 28.738 -0.021 0.000 1.159 15 Q HN 0.593 nan 8.270 nan 0.000 0.598 16 K N -0.470 119.894 120.400 -0.061 0.000 2.556 16 K HA 0.632 4.951 4.320 -0.001 0.000 0.289 16 K C -1.639 174.882 176.600 -0.133 0.000 1.040 16 K CA -0.903 55.322 56.287 -0.103 0.000 0.894 16 K CB 1.637 34.072 32.500 -0.108 0.000 1.547 16 K HN 0.003 nan 8.250 nan 0.000 0.417 17 I N 0.905 121.336 120.570 -0.232 0.000 2.607 17 I HA 0.419 4.588 4.170 -0.001 0.000 0.290 17 I C -1.824 174.004 176.117 -0.482 0.000 1.129 17 I CA -0.900 60.233 61.300 -0.279 0.000 1.042 17 I CB 2.257 40.097 38.000 -0.267 0.000 1.242 17 I HN 0.475 nan 8.210 nan 0.000 0.421 18 V N 7.472 127.195 119.914 -0.319 0.000 2.417 18 V HA 0.449 4.568 4.120 -0.001 0.000 0.291 18 V C -0.810 175.177 176.094 -0.180 0.000 1.024 18 V CA -0.424 61.700 62.300 -0.293 0.000 0.861 18 V CB 1.275 33.045 31.823 -0.088 0.000 0.985 18 V HN 0.425 nan 8.190 nan 0.000 0.436 19 F N 3.613 123.367 119.950 -0.325 0.000 2.334 19 F HA 0.439 4.966 4.527 -0.001 0.000 0.367 19 F C 0.809 176.748 175.800 0.231 0.000 1.115 19 F CA -1.704 56.174 58.000 -0.203 0.000 1.116 19 F CB 0.345 39.196 39.000 -0.248 0.000 1.230 19 F HN 0.443 nan 8.300 nan 0.000 0.484 20 N N 2.400 121.346 118.700 0.411 0.000 2.468 20 N HA 0.227 4.967 4.740 -0.001 0.000 0.265 20 N C 0.352 175.877 175.510 0.025 0.000 1.199 20 N CA -0.046 53.128 53.050 0.206 0.000 0.928 20 N CB 1.322 39.877 38.487 0.112 0.000 1.059 20 N HN 0.647 nan 8.380 nan 0.000 0.467 21 A N 4.178 126.835 122.820 -0.271 0.000 2.409 21 A HA 0.261 4.581 4.320 -0.001 0.000 0.246 21 A C -1.639 175.693 177.584 -0.419 0.000 1.099 21 A CA -0.608 50.892 52.037 -0.896 0.000 0.789 21 A CB -0.484 18.114 19.000 -0.669 0.000 1.053 21 A HN 0.501 nan 8.150 nan 0.000 0.503 22 P HA 0.378 nan 4.420 nan 0.000 0.278 22 P C -1.377 175.673 177.300 -0.416 0.000 1.266 22 P CA 0.026 62.856 63.100 -0.451 0.000 0.807 22 P CB 0.257 31.861 31.700 -0.160 0.000 1.094 23 Y N -0.485 119.864 120.300 0.081 0.000 2.562 23 Y HA 0.255 4.804 4.550 -0.001 0.000 0.363 23 Y C 0.660 176.581 175.900 0.035 0.000 0.991 23 Y CA -0.351 57.827 58.100 0.128 0.000 1.121 23 Y CB -0.004 38.411 38.460 -0.074 0.000 1.159 23 Y HN 0.171 nan 8.280 nan 0.000 0.651 24 D N -0.358 120.135 120.400 0.155 0.000 2.388 24 D HA 0.059 4.699 4.640 -0.001 0.000 0.208 24 D C 0.001 176.312 176.300 0.020 0.000 1.035 24 D CA 0.745 54.784 54.000 0.065 0.000 0.875 24 D CB 0.730 41.554 40.800 0.039 0.000 0.984 24 D HN 0.385 nan 8.370 nan 0.000 0.508 25 D N 0.024 120.390 120.400 -0.056 0.000 2.654 25 D HA 0.190 4.830 4.640 -0.001 0.000 0.255 25 D C -0.204 175.879 176.300 -0.360 0.000 1.101 25 D CA -0.591 53.288 54.000 -0.201 0.000 1.116 25 D CB 1.551 42.205 40.800 -0.245 0.000 1.348 25 D HN -0.251 nan 8.370 nan 0.000 0.609 26 K N 0.724 120.937 120.400 -0.311 0.000 2.258 26 K HA 0.224 4.543 4.320 -0.001 0.000 0.284 26 K C -0.668 175.694 176.600 -0.397 0.000 1.051 26 K CA -0.306 55.831 56.287 -0.250 0.000 0.923 26 K CB 0.402 32.838 32.500 -0.106 0.000 1.046 26 K HN 0.365 nan 8.250 nan 0.000 0.474 27 H N 1.610 120.681 119.070 0.002 0.000 2.693 27 H HA 0.404 4.959 4.556 -0.002 0.000 0.348 27 H C -0.568 174.656 175.328 -0.173 0.000 1.222 27 H CA -0.850 55.133 56.048 -0.107 0.000 1.270 27 H CB 2.253 31.926 29.762 -0.148 0.000 1.798 27 H HN 0.531 nan 8.280 nan 0.000 0.592 28 T N 1.930 116.382 114.554 -0.170 0.000 3.050 28 T HA 0.314 4.663 4.350 -0.001 0.000 0.310 28 T C -0.893 173.638 174.700 -0.282 0.000 0.978 28 T CA -0.577 61.418 62.100 -0.175 0.000 1.013 28 T CB 0.091 68.902 68.868 -0.094 0.000 1.000 28 T HN 0.254 nan 8.240 nan 0.000 0.447 29 Y N 1.520 121.750 120.300 -0.118 0.000 2.458 29 Y HA 0.653 5.202 4.550 -0.002 0.000 0.322 29 Y C 0.735 176.557 175.900 -0.129 0.000 1.259 29 Y CA -0.696 57.417 58.100 0.021 0.000 1.302 29 Y CB 0.956 39.497 38.460 0.134 0.000 1.314 29 Y HN 0.615 nan 8.280 nan 0.000 0.509 30 H N -0.004 119.191 119.070 0.209 0.000 2.851 30 H HA 0.635 5.190 4.556 -0.002 0.000 0.372 30 H C -1.407 173.975 175.328 0.089 0.000 1.158 30 H CA -0.671 55.443 56.048 0.110 0.000 1.159 30 H CB 1.761 31.557 29.762 0.057 0.000 1.757 30 H HN 0.422 nan 8.280 nan 0.000 0.546 31 I N 1.908 122.559 120.570 0.136 0.000 2.500 31 I HA 0.202 4.372 4.170 -0.001 0.000 0.286 31 I C -0.617 175.495 176.117 -0.008 0.000 1.063 31 I CA -0.607 60.722 61.300 0.047 0.000 1.062 31 I CB 1.640 39.639 38.000 -0.001 0.000 1.223 31 I HN 0.290 nan 8.210 nan 0.000 0.435 32 K N 7.235 127.623 120.400 -0.021 0.000 2.312 32 K HA 0.525 4.844 4.320 -0.001 0.000 0.287 32 K C -0.893 175.622 176.600 -0.142 0.000 1.062 32 K CA -0.192 56.055 56.287 -0.067 0.000 0.934 32 K CB 0.615 33.088 32.500 -0.045 0.000 1.027 32 K HN 0.526 nan 8.250 nan 0.000 0.478 33 I N 3.418 123.850 120.570 -0.231 0.000 2.404 33 I HA 0.256 4.425 4.170 -0.001 0.000 0.293 33 I C -0.364 175.574 176.117 -0.297 0.000 0.992 33 I CA -0.726 60.367 61.300 -0.345 0.000 1.149 33 I CB 2.140 39.766 38.000 -0.622 0.000 1.315 33 I HN 0.533 nan 8.210 nan 0.000 0.446 34 T N 3.712 118.103 114.554 -0.272 0.000 2.886 34 T HA 0.221 4.570 4.350 -0.001 0.000 0.292 34 T C -0.374 174.191 174.700 -0.225 0.000 1.012 34 T CA -0.671 61.311 62.100 -0.197 0.000 0.982 34 T CB 1.521 70.308 68.868 -0.135 0.000 1.018 34 T HN 0.433 nan 8.240 nan 0.000 0.451 35 N N 1.802 120.403 118.700 -0.165 0.000 2.402 35 N HA 0.354 5.093 4.740 -0.001 0.000 0.252 35 N C 0.785 176.233 175.510 -0.104 0.000 1.118 35 N CA -0.505 52.454 53.050 -0.151 0.000 0.945 35 N CB 0.923 39.370 38.487 -0.067 0.000 1.147 35 N HN 0.739 nan 8.380 nan 0.000 0.495 36 A N 2.791 125.541 122.820 -0.116 0.000 2.132 36 A HA 0.272 4.592 4.320 -0.001 0.000 0.213 36 A C 1.187 178.755 177.584 -0.027 0.000 1.154 36 A CA 0.613 52.612 52.037 -0.064 0.000 0.753 36 A CB -0.473 18.489 19.000 -0.063 0.000 0.826 36 A HN 0.616 nan 8.150 nan 0.000 0.469 37 G N -1.724 107.067 108.800 -0.015 0.000 2.553 37 G HA2 0.393 4.352 3.960 -0.001 0.000 0.278 37 G HA3 0.393 4.352 3.960 -0.001 0.000 0.278 37 G C 0.891 175.797 174.900 0.011 0.000 1.349 37 G CA 0.103 45.212 45.100 0.016 0.000 1.037 37 G HN 0.473 nan 8.290 nan 0.000 0.508 38 G N -1.185 107.625 108.800 0.017 0.000 3.042 38 G HA2 0.230 4.190 3.960 -0.001 0.000 0.212 38 G HA3 0.230 4.190 3.960 -0.001 0.000 0.212 38 G C 0.719 175.624 174.900 0.009 0.000 1.166 38 G CA -0.151 44.955 45.100 0.010 0.000 0.767 38 G HN 0.274 nan 8.290 nan 0.000 0.546 39 R N 0.151 120.660 120.500 0.014 0.000 2.740 39 R HA 0.392 4.732 4.340 -0.001 0.000 0.282 39 R C -0.290 176.018 176.300 0.013 0.000 0.969 39 R CA -1.008 55.095 56.100 0.006 0.000 0.918 39 R CB 1.494 31.794 30.300 -0.000 0.000 1.175 39 R HN 0.184 nan 8.270 nan 0.000 0.464 40 R N 2.615 123.114 120.500 -0.001 0.000 2.585 40 R HA 0.159 4.498 4.340 -0.001 0.000 0.275 40 R C 0.034 176.336 176.300 0.003 0.000 1.018 40 R CA 0.286 56.393 56.100 0.011 0.000 1.072 40 R CB 0.194 30.490 30.300 -0.006 0.000 0.953 40 R HN 0.664 nan 8.270 nan 0.000 0.419 41 I N -0.100 120.517 120.570 0.078 0.000 2.969 41 I HA 0.709 4.879 4.170 -0.001 0.000 0.307 41 I C -0.385 175.900 176.117 0.280 0.000 1.149 41 I CA -1.192 60.195 61.300 0.144 0.000 1.008 41 I CB 2.501 40.654 38.000 0.255 0.000 1.232 41 I HN 0.623 nan 8.210 nan 0.000 0.435 42 G N 3.197 112.229 108.800 0.386 0.000 2.448 42 G HA2 0.693 4.653 3.960 -0.001 0.000 0.324 42 G HA3 0.693 4.653 3.960 -0.001 0.000 0.324 42 G C -1.496 173.985 174.900 0.968 0.000 1.203 42 G CA -0.648 44.889 45.100 0.729 0.000 0.954 42 G HN 0.924 nan 8.290 nan 0.000 0.480 43 W N -0.129 121.643 121.300 0.786 0.000 3.029 43 W HA 0.814 5.474 4.660 -0.002 0.000 0.339 43 W C -0.983 175.704 176.519 0.279 0.000 1.198 43 W CA -1.453 56.262 57.345 0.616 0.000 1.148 43 W CB 1.475 31.146 29.460 0.353 0.000 1.451 43 W HN 1.033 nan 8.180 nan 0.000 0.564 44 A N 2.510 125.580 122.820 0.416 0.000 2.606 44 A HA 0.823 5.142 4.320 -0.001 0.000 0.293 44 A C -1.653 176.085 177.584 0.258 0.000 1.082 44 A CA -0.849 51.159 52.037 -0.049 0.000 0.685 44 A CB 1.810 20.576 19.000 -0.391 0.000 1.284 44 A HN 0.542 nan 8.150 nan 0.000 0.408 45 I N 0.531 121.193 120.570 0.153 0.000 2.769 45 I HA 0.558 4.727 4.170 -0.001 0.000 0.298 45 I C -0.442 175.715 176.117 0.067 0.000 1.128 45 I CA -0.627 60.778 61.300 0.175 0.000 1.031 45 I CB 1.905 40.048 38.000 0.238 0.000 1.235 45 I HN 0.960 nan 8.210 nan 0.000 0.423 46 K N 1.754 122.192 120.400 0.064 0.000 2.495 46 K HA 0.861 5.180 4.320 -0.001 0.000 0.268 46 K C -0.801 175.820 176.600 0.035 0.000 1.008 46 K CA -0.758 55.549 56.287 0.033 0.000 0.882 46 K CB 2.498 35.009 32.500 0.019 0.000 1.443 46 K HN 0.667 nan 8.250 nan 0.000 0.447 47 T N -2.818 111.749 114.554 0.022 0.000 2.896 47 T HA 0.268 4.617 4.350 -0.001 0.000 0.297 47 T C 0.510 175.215 174.700 0.009 0.000 1.108 47 T CA -0.548 61.563 62.100 0.018 0.000 1.004 47 T CB 1.454 70.337 68.868 0.024 0.000 1.159 47 T HN 0.673 nan 8.240 nan 0.000 0.499 48 T N -0.428 114.129 114.554 0.005 0.000 3.252 48 T HA 0.224 4.573 4.350 -0.001 0.000 0.250 48 T C 0.447 175.143 174.700 -0.006 0.000 1.123 48 T CA -0.219 61.881 62.100 0.001 0.000 1.006 48 T CB -0.643 68.226 68.868 0.001 0.000 0.992 48 T HN 0.670 nan 8.240 nan 0.000 0.547 49 N N 0.367 119.063 118.700 -0.007 0.000 2.701 49 N HA 0.334 5.073 4.740 -0.001 0.000 0.258 49 N C 0.213 175.708 175.510 -0.024 0.000 1.262 49 N CA -0.439 52.596 53.050 -0.024 0.000 0.780 49 N CB 0.950 39.415 38.487 -0.037 0.000 1.380 49 N HN 0.125 nan 8.380 nan 0.000 0.548 50 M N 1.187 120.773 119.600 -0.023 0.000 2.476 50 M HA 0.119 4.598 4.480 -0.001 0.000 0.262 50 M C 1.561 177.846 176.300 -0.025 0.000 1.111 50 M CA 0.389 55.678 55.300 -0.019 0.000 1.127 50 M CB 0.264 32.855 32.600 -0.015 0.000 1.376 50 M HN 0.328 nan 8.290 nan 0.000 0.465 51 R N 0.247 120.726 120.500 -0.033 0.000 2.075 51 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 51 R C 2.210 178.483 176.300 -0.045 0.000 1.126 51 R CA 1.152 57.231 56.100 -0.034 0.000 0.963 51 R CB -0.379 29.900 30.300 -0.034 0.000 0.858 51 R HN 0.373 nan 8.270 nan 0.000 0.435 52 R N 0.378 120.832 120.500 -0.076 0.000 2.189 52 R HA 0.169 4.509 4.340 -0.001 0.000 0.203 52 R C 0.273 176.535 176.300 -0.064 0.000 1.012 52 R CA 0.289 56.321 56.100 -0.114 0.000 1.015 52 R CB 0.411 30.549 30.300 -0.270 0.000 0.938 52 R HN 0.020 nan 8.270 nan 0.000 0.472 53 L N 0.137 121.341 121.223 -0.032 0.000 2.303 53 L HA 0.480 4.820 4.340 -0.001 0.000 0.266 53 L C -0.308 176.563 176.870 0.002 0.000 1.011 53 L CA -0.856 53.987 54.840 0.005 0.000 0.818 53 L CB 2.000 44.086 42.059 0.045 0.000 1.326 53 L HN 0.077 nan 8.230 nan 0.000 0.435 54 S N 0.083 115.790 115.700 0.011 0.000 2.611 54 S HA 0.849 5.318 4.470 -0.001 0.000 0.268 54 S C -1.492 173.114 174.600 0.011 0.000 1.156 54 S CA -0.663 57.538 58.200 0.003 0.000 0.817 54 S CB 1.950 65.145 63.200 -0.008 0.000 1.122 54 S HN 0.329 nan 8.310 nan 0.000 0.466 55 V N 0.812 120.731 119.914 0.007 0.000 3.012 55 V HA 0.833 4.952 4.120 -0.001 0.000 0.307 55 V C -1.722 174.382 176.094 0.016 0.000 1.166 55 V CA -0.578 61.735 62.300 0.022 0.000 0.974 55 V CB 2.037 33.888 31.823 0.046 0.000 1.040 55 V HN 1.029 nan 8.190 nan 0.000 0.428 56 D N 2.524 122.945 120.400 0.035 0.000 2.419 56 D HA 0.431 5.070 4.640 -0.001 0.000 0.219 56 D C -2.999 173.349 176.300 0.080 0.000 1.349 56 D CA -0.612 53.407 54.000 0.033 0.000 0.964 56 D CB 2.894 43.699 40.800 0.007 0.000 1.463 56 D HN 0.356 nan 8.370 nan 0.000 0.573 57 P HA 0.341 nan 4.420 nan 0.000 0.276 57 P C -2.085 175.245 177.300 0.051 0.000 1.252 57 P CA -1.198 61.929 63.100 0.045 0.000 0.802 57 P CB 0.506 32.210 31.700 0.007 0.000 1.035 58 P HA 0.064 nan 4.420 nan 0.000 0.249 58 P C -0.130 176.926 177.300 -0.407 0.000 1.229 58 P CA 0.400 63.420 63.100 -0.135 0.000 0.788 58 P CB -0.120 31.485 31.700 -0.158 0.000 1.072 59 C N -4.132 114.663 119.300 -0.842 0.000 3.259 59 C HA 0.909 5.368 4.460 -0.001 0.000 0.344 59 C C -0.218 173.680 174.990 -1.820 0.000 1.401 59 C CA -0.190 57.825 59.018 -1.671 0.000 1.219 59 C CB 1.455 28.084 27.740 -1.852 0.000 1.521 59 C HN 0.382 nan 8.230 nan 0.000 0.455 60 G N -0.597 107.027 108.800 -1.960 0.000 2.427 60 G HA2 0.695 4.655 3.960 -0.001 0.000 0.306 60 G HA3 0.695 4.655 3.960 -0.001 0.000 0.306 60 G C -2.155 172.621 174.900 -0.207 0.000 1.280 60 G CA 0.072 44.634 45.100 -0.896 0.000 0.837 60 G HN 1.725 nan 8.290 nan 0.000 0.482 61 V N 0.040 120.066 119.914 0.187 0.000 2.760 61 V HA 0.743 4.862 4.120 -0.001 0.000 0.309 61 V C -1.285 175.021 176.094 0.354 0.000 1.077 61 V CA -0.677 61.840 62.300 0.363 0.000 0.910 61 V CB 1.793 33.829 31.823 0.355 0.000 1.008 61 V HN 0.662 nan 8.190 nan 0.000 0.424 62 L N 3.513 124.936 121.223 0.334 0.000 2.439 62 L HA 0.568 4.907 4.340 -0.001 0.000 0.270 62 L C -0.096 176.859 176.870 0.142 0.000 0.972 62 L CA -0.138 54.841 54.840 0.232 0.000 0.836 62 L CB 1.863 44.056 42.059 0.223 0.000 1.255 62 L HN 0.632 nan 8.230 nan 0.000 0.404 63 D N 3.955 124.415 120.400 0.099 0.000 2.384 63 D HA 0.232 4.871 4.640 -0.001 0.000 0.244 63 D C -2.252 174.071 176.300 0.038 0.000 1.251 63 D CA -0.954 53.083 54.000 0.061 0.000 0.961 63 D CB 0.808 41.638 40.800 0.050 0.000 1.116 63 D HN 0.241 nan 8.370 nan 0.000 0.484 64 P HA -0.033 nan 4.420 nan 0.000 0.267 64 P C 0.147 177.448 177.300 0.001 0.000 1.200 64 P CA 0.248 63.352 63.100 0.007 0.000 0.772 64 P CB 0.454 32.158 31.700 0.006 0.000 0.855 65 K N -1.241 119.150 120.400 -0.014 0.000 3.577 65 K HA -0.272 4.048 4.320 -0.001 0.000 0.300 65 K C 0.445 177.035 176.600 -0.016 0.000 1.235 65 K CA 1.299 57.575 56.287 -0.018 0.000 1.028 65 K CB -2.071 30.423 32.500 -0.010 0.000 1.306 65 K HN 0.696 nan 8.250 nan 0.000 0.432 66 E N 2.024 122.221 120.200 -0.004 0.000 2.390 66 E HA 0.186 4.535 4.350 -0.001 0.000 0.261 66 E C -0.463 176.129 176.600 -0.013 0.000 1.076 66 E CA -0.116 56.289 56.400 0.008 0.000 0.905 66 E CB 0.663 30.386 29.700 0.039 0.000 0.984 66 E HN 0.143 nan 8.360 nan 0.000 0.427 67 K N 1.850 122.245 120.400 -0.009 0.000 2.443 67 K HA 0.651 4.970 4.320 -0.001 0.000 0.251 67 K C -1.505 175.087 176.600 -0.014 0.000 0.972 67 K CA -1.071 55.192 56.287 -0.040 0.000 0.833 67 K CB 2.460 34.934 32.500 -0.043 0.000 1.317 67 K HN 0.320 nan 8.250 nan 0.000 0.441 68 V N 1.909 121.791 119.914 -0.054 0.000 2.969 68 V HA 0.446 4.566 4.120 -0.001 0.000 0.304 68 V C -1.976 174.092 176.094 -0.044 0.000 1.192 68 V CA -0.929 61.368 62.300 -0.005 0.000 0.962 68 V CB 2.183 34.053 31.823 0.078 0.000 1.045 68 V HN 0.681 nan 8.190 nan 0.000 0.428 69 L N 7.220 128.455 121.223 0.020 0.000 2.307 69 L HA 0.901 5.240 4.340 -0.001 0.000 0.284 69 L C -0.281 176.647 176.870 0.096 0.000 1.023 69 L CA -0.059 54.809 54.840 0.047 0.000 0.810 69 L CB 1.562 43.663 42.059 0.070 0.000 1.231 69 L HN 0.903 nan 8.230 nan 0.000 0.423 70 M N 4.395 124.046 119.600 0.085 0.000 2.691 70 M HA 0.924 5.403 4.480 -0.001 0.000 0.293 70 M C -1.187 175.119 176.300 0.009 0.000 1.259 70 M CA -0.439 54.910 55.300 0.083 0.000 0.827 70 M CB 1.975 34.624 32.600 0.082 0.000 1.753 70 M HN 0.470 nan 8.290 nan 0.000 0.465 71 A N 1.563 124.345 122.820 -0.063 0.000 2.285 71 A HA 0.720 5.039 4.320 -0.001 0.000 0.310 71 A C -0.950 176.564 177.584 -0.116 0.000 1.266 71 A CA -0.782 51.098 52.037 -0.262 0.000 0.832 71 A CB 0.444 19.290 19.000 -0.255 0.000 1.163 71 A HN 0.739 nan 8.150 nan 0.000 0.499 72 V N 3.066 122.938 119.914 -0.071 0.000 2.432 72 V HA 0.512 4.632 4.120 -0.001 0.000 0.275 72 V C 0.654 176.753 176.094 0.007 0.000 1.043 72 V CA 0.007 62.324 62.300 0.029 0.000 0.925 72 V CB 1.205 33.117 31.823 0.149 0.000 0.985 72 V HN 0.984 nan 8.190 nan 0.000 0.466 73 S N 4.312 120.007 115.700 -0.008 0.000 2.473 73 S HA 0.527 4.996 4.470 -0.001 0.000 0.307 73 S C -0.697 173.884 174.600 -0.032 0.000 1.094 73 S CA -0.685 57.498 58.200 -0.028 0.000 1.070 73 S CB 1.409 64.588 63.200 -0.035 0.000 1.019 73 S HN 0.786 nan 8.310 nan 0.000 0.480 74 C N 3.175 122.442 119.300 -0.055 0.000 2.351 74 C HA 0.646 5.106 4.460 -0.001 0.000 0.326 74 C C 0.018 175.030 174.990 0.037 0.000 1.272 74 C CA -0.278 58.709 59.018 -0.052 0.000 1.650 74 C CB 0.072 27.694 27.740 -0.198 0.000 2.257 74 C HN 1.069 nan 8.230 nan 0.000 0.505 75 D N 2.348 122.771 120.400 0.038 0.000 2.340 75 D HA 0.417 5.056 4.640 -0.001 0.000 0.251 75 D C 0.196 176.628 176.300 0.219 0.000 1.080 75 D CA 0.287 54.329 54.000 0.069 0.000 0.971 75 D CB 1.356 42.175 40.800 0.032 0.000 1.137 75 D HN 0.640 nan 8.370 nan 0.000 0.475 76 T N 1.164 115.825 114.554 0.180 0.000 2.908 76 T HA 0.344 4.694 4.350 -0.001 0.000 0.325 76 T C -0.239 174.698 174.700 0.396 0.000 1.092 76 T CA 0.485 62.734 62.100 0.248 0.000 1.125 76 T CB -0.120 68.815 68.868 0.111 0.000 1.016 76 T HN 0.360 nan 8.240 nan 0.000 0.550 77 F N -1.284 118.708 119.950 0.070 0.000 2.740 77 F HA 0.363 4.891 4.527 0.001 0.000 0.312 77 F C -1.312 174.521 175.800 0.056 0.000 1.121 77 F CA -1.445 56.569 58.000 0.024 0.000 0.977 77 F CB 0.644 39.619 39.000 -0.042 0.000 1.265 77 F HN 0.302 nan 8.300 nan 0.000 0.443 78 N N 1.727 120.414 118.700 -0.022 0.000 2.452 78 N HA 0.401 5.140 4.740 -0.001 0.000 0.266 78 N C 0.639 176.053 175.510 -0.160 0.000 1.175 78 N CA 0.639 53.630 53.050 -0.100 0.000 0.945 78 N CB 1.928 40.410 38.487 -0.009 0.000 1.063 78 N HN 0.901 nan 8.380 nan 0.000 0.472 79 A N 2.454 125.128 122.820 -0.243 0.000 2.123 79 A HA 0.110 4.430 4.320 -0.001 0.000 0.214 79 A C 1.911 179.481 177.584 -0.023 0.000 1.152 79 A CA 1.081 53.022 52.037 -0.160 0.000 0.728 79 A CB -0.015 18.953 19.000 -0.055 0.000 0.814 79 A HN 0.683 nan 8.150 nan 0.000 0.464 80 A N -0.589 122.220 122.820 -0.019 0.000 1.855 80 A HA 0.039 4.358 4.320 -0.001 0.000 0.213 80 A C 2.264 179.853 177.584 0.007 0.000 1.195 80 A CA 2.029 54.066 52.037 0.001 0.000 0.610 80 A CB -1.124 17.876 19.000 -0.001 0.000 0.837 80 A HN 0.367 nan 8.150 nan 0.000 0.444 81 T N 0.384 114.944 114.554 0.009 0.000 2.520 81 T HA 0.115 4.464 4.350 -0.001 0.000 0.258 81 T C 1.304 176.021 174.700 0.028 0.000 1.125 81 T CA 1.523 63.635 62.100 0.019 0.000 1.206 81 T CB -0.862 68.022 68.868 0.026 0.000 0.864 81 T HN 0.783 nan 8.240 nan 0.000 0.400 82 E N 2.154 122.390 120.200 0.059 0.000 2.404 82 E HA 0.264 4.613 4.350 -0.001 0.000 0.261 82 E C 0.163 176.767 176.600 0.006 0.000 1.074 82 E CA -0.272 56.163 56.400 0.059 0.000 0.917 82 E CB -0.126 29.668 29.700 0.157 0.000 0.965 82 E HN 0.389 nan 8.360 nan 0.000 0.433 83 R N 0.081 120.559 120.500 -0.037 0.000 2.811 83 R HA 0.313 4.652 4.340 -0.001 0.000 0.265 83 R C 0.617 176.831 176.300 -0.144 0.000 1.026 83 R CA 0.524 56.586 56.100 -0.062 0.000 1.142 83 R CB 0.187 30.455 30.300 -0.052 0.000 1.027 83 R HN 0.694 nan 8.270 nan 0.000 0.465 84 L N 0.826 121.981 121.223 -0.114 0.000 3.503 84 L HA 0.037 4.376 4.340 -0.001 0.000 0.327 84 L C 1.002 177.904 176.870 0.054 0.000 1.108 84 L CA -0.028 54.705 54.840 -0.179 0.000 1.214 84 L CB 0.166 42.154 42.059 -0.120 0.000 1.806 84 L HN 0.638 nan 8.230 nan 0.000 0.610 85 N N -0.278 118.448 118.700 0.044 0.000 2.236 85 N HA 0.010 4.749 4.740 -0.001 0.000 0.196 85 N C 0.755 176.293 175.510 0.046 0.000 1.114 85 N CA 0.894 53.983 53.050 0.064 0.000 0.859 85 N CB -0.600 37.912 38.487 0.042 0.000 0.982 85 N HN 0.272 nan 8.380 nan 0.000 0.493 86 N N 0.460 119.183 118.700 0.040 0.000 2.439 86 N HA 0.002 4.741 4.740 -0.001 0.000 0.176 86 N C 0.243 175.765 175.510 0.021 0.000 1.029 86 N CA 0.212 53.275 53.050 0.021 0.000 0.886 86 N CB -0.474 38.018 38.487 0.008 0.000 1.057 86 N HN 0.128 nan 8.380 nan 0.000 0.437 87 D N 0.858 121.286 120.400 0.047 0.000 2.472 87 D HA 0.210 4.849 4.640 -0.001 0.000 0.237 87 D C 0.651 176.933 176.300 -0.031 0.000 1.141 87 D CA 0.458 54.474 54.000 0.026 0.000 0.875 87 D CB 0.759 41.611 40.800 0.087 0.000 1.192 87 D HN 0.762 nan 8.370 nan 0.000 0.450 88 R N 0.255 120.735 120.500 -0.033 0.000 2.716 88 R HA 0.621 4.961 4.340 -0.001 0.000 0.271 88 R C -1.482 174.802 176.300 -0.026 0.000 1.028 88 R CA -0.857 55.212 56.100 -0.051 0.000 0.883 88 R CB 0.807 31.088 30.300 -0.032 0.000 1.250 88 R HN 0.305 nan 8.270 nan 0.000 0.465 89 I N 1.626 122.180 120.570 -0.026 0.000 2.389 89 I HA 0.299 4.469 4.170 -0.001 0.000 0.288 89 I C -0.673 175.463 176.117 0.032 0.000 0.999 89 I CA -0.810 60.493 61.300 0.005 0.000 1.129 89 I CB 2.449 40.446 38.000 -0.005 0.000 1.288 89 I HN 0.599 nan 8.210 nan 0.000 0.444 90 T N 6.966 121.554 114.554 0.058 0.000 2.779 90 T HA 0.592 4.941 4.350 -0.001 0.000 0.280 90 T C -0.119 174.667 174.700 0.143 0.000 0.987 90 T CA -0.361 61.793 62.100 0.091 0.000 0.966 90 T CB 1.184 70.098 68.868 0.076 0.000 0.933 90 T HN 0.260 nan 8.240 nan 0.000 0.442 91 I N 3.182 123.876 120.570 0.207 0.000 2.354 91 I HA 0.385 4.554 4.170 -0.001 0.000 0.292 91 I C 0.220 176.629 176.117 0.486 0.000 0.989 91 I CA -0.708 60.787 61.300 0.324 0.000 1.188 91 I CB 1.426 39.586 38.000 0.267 0.000 1.342 91 I HN 0.565 nan 8.210 nan 0.000 0.457 92 E N 5.908 126.419 120.200 0.518 0.000 2.227 92 E HA 0.623 4.972 4.350 -0.001 0.000 0.268 92 E C -1.526 175.619 176.600 0.908 0.000 0.907 92 E CA -0.759 55.958 56.400 0.529 0.000 0.786 92 E CB 2.188 32.152 29.700 0.440 0.000 1.191 92 E HN 0.570 nan 8.360 nan 0.000 0.411 93 W N 0.168 121.768 121.300 0.500 0.000 3.025 93 W HA 0.736 5.395 4.660 -0.001 0.000 0.343 93 W C -1.293 175.313 176.519 0.144 0.000 1.246 93 W CA -0.802 56.834 57.345 0.485 0.000 1.178 93 W CB 1.317 31.007 29.460 0.384 0.000 1.463 93 W HN 0.411 nan 8.180 nan 0.000 0.578 94 T N 1.431 116.093 114.554 0.181 0.000 2.885 94 T HA 0.298 4.647 4.350 -0.001 0.000 0.322 94 T C -1.377 173.296 174.700 -0.046 0.000 1.387 94 T CA -0.758 61.264 62.100 -0.131 0.000 1.041 94 T CB 0.843 69.418 68.868 -0.487 0.000 1.287 94 T HN 0.537 nan 8.240 nan 0.000 0.491 95 N N 2.566 121.203 118.700 -0.105 0.000 2.492 95 N HA 0.228 4.968 4.740 -0.001 0.000 0.260 95 N C 0.326 175.602 175.510 -0.388 0.000 1.215 95 N CA 0.092 53.052 53.050 -0.150 0.000 0.923 95 N CB 0.950 39.365 38.487 -0.119 0.000 1.092 95 N HN 0.774 nan 8.380 nan 0.000 0.448 96 T N -0.684 113.572 114.554 -0.497 0.000 2.918 96 T HA 0.329 4.678 4.350 -0.001 0.000 0.302 96 T C -2.343 171.996 174.700 -0.601 0.000 1.045 96 T CA -1.394 60.139 62.100 -0.944 0.000 1.114 96 T CB 0.510 68.888 68.868 -0.816 0.000 0.965 96 T HN 0.212 nan 8.240 nan 0.000 0.540 97 P HA 0.179 nan 4.420 nan 0.000 0.269 97 P C -0.293 176.899 177.300 -0.179 0.000 1.209 97 P CA -0.351 62.570 63.100 -0.299 0.000 0.776 97 P CB 0.203 31.790 31.700 -0.188 0.000 0.876 98 D N 1.649 121.980 120.400 -0.115 0.000 2.581 98 D HA 0.145 4.784 4.640 -0.001 0.000 0.238 98 D C 1.583 177.855 176.300 -0.046 0.000 1.145 98 D CA 2.086 56.044 54.000 -0.071 0.000 0.866 98 D CB -0.319 40.451 40.800 -0.049 0.000 1.151 98 D HN 0.684 nan 8.370 nan 0.000 0.500 99 G N 1.532 110.312 108.800 -0.034 0.000 2.153 99 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.252 99 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.252 99 G C 0.532 175.439 174.900 0.013 0.000 0.994 99 G CA 0.348 45.444 45.100 -0.007 0.000 0.698 99 G HN 0.835 nan 8.290 nan 0.000 0.521 100 A N -0.279 122.547 122.820 0.011 0.000 2.313 100 A HA 0.898 5.217 4.320 -0.001 0.000 0.261 100 A C 1.075 178.716 177.584 0.095 0.000 1.090 100 A CA 0.836 52.919 52.037 0.076 0.000 0.807 100 A CB 0.496 19.562 19.000 0.111 0.000 1.055 100 A HN 2.077 nan 8.150 nan 0.000 0.492 101 A N 0.379 123.279 122.820 0.134 0.000 2.346 101 A HA 0.425 4.745 4.320 -0.001 0.000 0.252 101 A C 0.627 178.319 177.584 0.179 0.000 1.089 101 A CA -0.143 51.968 52.037 0.124 0.000 0.797 101 A CB 0.033 19.095 19.000 0.104 0.000 1.047 101 A HN 0.781 nan 8.150 nan 0.000 0.494 102 K N 0.700 121.188 120.400 0.148 0.000 2.278 102 K HA 0.148 4.467 4.320 -0.001 0.000 0.237 102 K C -0.172 176.542 176.600 0.190 0.000 1.229 102 K CA 0.176 56.572 56.287 0.181 0.000 1.155 102 K CB -0.380 32.198 32.500 0.131 0.000 1.590 102 K HN 0.669 nan 8.250 nan 0.000 0.290 103 Q N 2.940 122.881 119.800 0.236 0.000 2.284 103 Q HA 0.158 4.497 4.340 -0.001 0.000 0.269 103 Q C -1.331 174.696 176.000 0.045 0.000 1.026 103 Q CA -0.857 55.031 55.803 0.142 0.000 0.831 103 Q CB 0.962 29.734 28.738 0.057 0.000 1.322 103 Q HN 0.367 nan 8.270 nan 0.000 0.419 104 F N 3.225 123.089 119.950 -0.143 0.000 2.607 104 F HA 0.154 4.680 4.527 -0.001 0.000 0.374 104 F C -0.363 175.018 175.800 -0.698 0.000 1.104 104 F CA 0.922 58.679 58.000 -0.404 0.000 1.296 104 F CB 0.453 39.287 39.000 -0.277 0.000 1.085 104 F HN 0.446 nan 8.300 nan 0.000 0.584 105 R N 4.153 123.429 120.500 -2.040 0.000 2.514 105 R HA 0.405 4.744 4.340 -0.001 0.000 0.296 105 R C 0.899 176.358 176.300 -1.401 0.000 1.012 105 R CA -0.356 54.849 56.100 -1.492 0.000 0.897 105 R CB 1.422 30.837 30.300 -1.476 0.000 1.184 105 R HN 0.767 nan 8.270 nan 0.000 0.440 106 R N 1.797 121.913 120.500 -0.640 0.000 2.152 106 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 106 R C 1.946 178.188 176.300 -0.096 0.000 1.117 106 R CA 2.223 58.186 56.100 -0.228 0.000 0.981 106 R CB -1.327 28.958 30.300 -0.025 0.000 0.870 106 R HN 0.812 nan 8.270 nan 0.000 0.451 107 E N -0.209 119.878 120.200 -0.189 0.000 2.265 107 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 107 E C 1.827 178.476 176.600 0.082 0.000 0.996 107 E CA 1.065 57.438 56.400 -0.046 0.000 0.832 107 E CB -0.824 28.841 29.700 -0.059 0.000 0.756 107 E HN 0.861 nan 8.360 nan 0.000 0.491 108 W N -0.715 120.540 121.300 -0.075 0.000 2.392 108 W HA 0.054 4.713 4.660 -0.001 0.000 0.279 108 W C 1.651 178.031 176.519 -0.232 0.000 1.225 108 W CA 0.400 57.645 57.345 -0.165 0.000 1.233 108 W CB -1.015 28.292 29.460 -0.255 0.000 1.122 108 W HN 0.409 nan 8.180 nan 0.000 0.561 109 F N -0.096 119.927 119.950 0.123 0.000 2.569 109 F HA -0.022 4.504 4.527 -0.001 0.000 0.295 109 F C 2.237 178.071 175.800 0.056 0.000 1.115 109 F CA 1.016 59.074 58.000 0.097 0.000 1.450 109 F CB -0.621 38.450 39.000 0.119 0.000 1.107 109 F HN -0.095 nan 8.300 nan 0.000 0.563 110 Q N -0.115 119.795 119.800 0.183 0.000 2.324 110 Q HA 0.188 4.527 4.340 -0.001 0.000 0.207 110 Q C 1.650 177.686 176.000 0.060 0.000 0.928 110 Q CA 0.374 56.240 55.803 0.106 0.000 0.890 110 Q CB -0.211 28.574 28.738 0.080 0.000 1.001 110 Q HN 0.297 nan 8.270 nan 0.000 0.517 111 G N 1.222 110.055 108.800 0.055 0.000 2.716 111 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.251 111 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.251 111 G C -0.677 174.230 174.900 0.012 0.000 1.224 111 G CA -0.552 44.567 45.100 0.033 0.000 0.891 111 G HN 0.036 nan 8.290 nan 0.000 0.561 112 D N 0.005 120.406 120.400 0.002 0.000 2.586 112 D HA 0.432 5.071 4.640 -0.001 0.000 0.234 112 D C 0.857 177.138 176.300 -0.033 0.000 1.132 112 D CA 2.053 56.044 54.000 -0.013 0.000 0.860 112 D CB 0.739 41.531 40.800 -0.013 0.000 1.159 112 D HN 0.814 nan 8.370 nan 0.000 0.490 113 G N 0.631 109.403 108.800 -0.046 0.000 2.345 113 G HA2 0.269 4.228 3.960 -0.001 0.000 0.285 113 G HA3 0.269 4.228 3.960 -0.001 0.000 0.285 113 G C -1.522 173.326 174.900 -0.087 0.000 1.297 113 G CA -0.924 44.131 45.100 -0.075 0.000 0.875 113 G HN 0.464 nan 8.290 nan 0.000 0.506 114 M N 0.414 119.943 119.600 -0.118 0.000 2.393 114 M HA 0.737 5.216 4.480 -0.001 0.000 0.316 114 M C -1.284 174.903 176.300 -0.188 0.000 1.087 114 M CA -0.734 54.490 55.300 -0.128 0.000 0.937 114 M CB 2.220 34.753 32.600 -0.112 0.000 1.668 114 M HN 0.465 nan 8.290 nan 0.000 0.438 115 V N 4.760 124.563 119.914 -0.185 0.000 2.483 115 V HA 0.526 4.646 4.120 -0.001 0.000 0.297 115 V C -0.457 175.452 176.094 -0.308 0.000 1.027 115 V CA -0.754 61.405 62.300 -0.235 0.000 0.855 115 V CB 1.778 33.538 31.823 -0.106 0.000 0.995 115 V HN 0.863 nan 8.190 nan 0.000 0.424 116 R N 3.935 124.081 120.500 -0.590 0.000 2.500 116 R HA 0.672 5.011 4.340 -0.001 0.000 0.275 116 R C -0.344 175.399 176.300 -0.928 0.000 1.051 116 R CA -0.482 55.119 56.100 -0.832 0.000 1.088 116 R CB 0.967 30.524 30.300 -1.238 0.000 1.063 116 R HN 0.674 nan 8.270 nan 0.000 0.511 117 R N 1.971 122.124 120.500 -0.579 0.000 2.795 117 R HA 0.368 4.707 4.340 -0.001 0.000 0.275 117 R C -1.244 175.073 176.300 0.027 0.000 0.981 117 R CA -0.986 54.994 56.100 -0.200 0.000 0.917 117 R CB 2.307 32.579 30.300 -0.048 0.000 1.202 117 R HN 0.461 nan 8.270 nan 0.000 0.469 118 K N 1.756 122.320 120.400 0.274 0.000 2.468 118 K HA 0.339 4.658 4.320 -0.001 0.000 0.252 118 K C -1.315 175.380 176.600 0.159 0.000 0.932 118 K CA -0.614 55.830 56.287 0.263 0.000 0.794 118 K CB 1.735 34.463 32.500 0.380 0.000 1.241 118 K HN 0.518 nan 8.250 nan 0.000 0.428 119 N N 3.926 122.682 118.700 0.093 0.000 2.361 119 N HA 0.439 5.178 4.740 -0.001 0.000 0.302 119 N C -1.192 174.331 175.510 0.022 0.000 1.074 119 N CA -0.480 52.601 53.050 0.051 0.000 0.850 119 N CB 1.545 40.051 38.487 0.032 0.000 1.228 119 N HN 0.431 nan 8.380 nan 0.000 0.491 120 L N 3.441 124.662 121.223 -0.004 0.000 2.388 120 L HA 0.391 4.730 4.340 -0.001 0.000 0.267 120 L C -2.444 174.377 176.870 -0.082 0.000 0.995 120 L CA -1.765 53.050 54.840 -0.042 0.000 0.864 120 L CB 2.064 44.095 42.059 -0.047 0.000 1.216 120 L HN 0.192 nan 8.230 nan 0.000 0.430 121 P HA 0.078 nan 4.420 nan 0.000 0.268 121 P C -0.532 176.635 177.300 -0.222 0.000 1.205 121 P CA -0.116 62.913 63.100 -0.118 0.000 0.771 121 P CB 0.624 32.273 31.700 -0.086 0.000 0.858 122 I N 2.888 123.278 120.570 -0.298 0.000 2.365 122 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 122 I C 0.851 176.653 176.117 -0.526 0.000 1.004 122 I CA -0.109 60.838 61.300 -0.589 0.000 1.311 122 I CB 0.190 37.760 38.000 -0.717 0.000 1.401 122 I HN 0.343 nan 8.210 nan 0.000 0.491 123 E N 5.530 125.373 120.200 -0.596 0.000 2.171 123 E HA 0.336 4.686 4.350 -0.001 0.000 0.271 123 E C -1.494 174.862 176.600 -0.407 0.000 0.916 123 E CA -0.597 55.596 56.400 -0.345 0.000 0.774 123 E CB 1.628 31.220 29.700 -0.179 0.000 1.128 123 E HN 0.309 nan 8.360 nan 0.000 0.403 124 Y N 2.191 122.488 120.300 -0.007 0.000 2.454 124 Y HA 0.155 4.704 4.550 -0.002 0.000 0.345 124 Y C 0.350 176.372 175.900 0.204 0.000 0.970 124 Y CA -0.844 57.357 58.100 0.168 0.000 1.204 124 Y CB 0.492 39.065 38.460 0.187 0.000 1.122 124 Y HN 0.381 nan 8.280 nan 0.000 0.514 125 N N 4.833 123.733 118.700 0.333 0.000 2.558 125 N HA 0.249 4.988 4.740 -0.001 0.000 0.233 125 N C -0.891 174.740 175.510 0.201 0.000 1.038 125 N CA -0.111 53.061 53.050 0.204 0.000 0.934 125 N CB 0.171 38.734 38.487 0.126 0.000 1.175 125 N HN 0.589 nan 8.380 nan 0.000 0.512 126 L N 0.000 121.331 121.223 0.180 0.000 2.949 126 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 126 L CA 0.000 54.909 54.840 0.115 0.000 0.813 126 L CB 0.000 42.130 42.059 0.119 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502