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 3kmt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFNDRVIVKK SPLGGYGVFA RKSFEKGELV EECLCIVRHN DDWGTALEDY DATA SEQUENCE LFSRKNMSAM ALGFGAIFNH SKDPNARHEL TAGLKRMRIF TIKPIAIGEE DATA SEQUENCE ITISYGDDYW LSRPRLTQN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.530 176.300 0.384 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.667 32.600 0.113 0.000 1.302 2 F N 1.138 121.306 119.950 0.363 0.000 2.770 2 F HA 0.855 5.381 4.527 -0.001 0.000 0.313 2 F C -1.551 174.378 175.800 0.215 0.000 1.154 2 F CA -0.929 57.208 58.000 0.228 0.000 0.923 2 F CB 0.868 39.922 39.000 0.090 0.000 1.301 2 F HN 0.661 nan 8.300 nan 0.000 0.449 3 N N -1.562 117.404 118.700 0.444 0.000 3.439 3 N HA 0.455 5.193 4.740 -0.002 0.000 0.313 3 N C -0.069 175.580 175.510 0.231 0.000 1.598 3 N CA -0.173 53.070 53.050 0.322 0.000 0.830 3 N CB -0.183 38.445 38.487 0.234 0.000 1.849 3 N HN 0.767 nan 8.380 nan 0.000 0.598 4 D N -0.922 119.570 120.400 0.153 0.000 2.264 4 D HA -0.018 4.620 4.640 -0.002 0.000 0.208 4 D C 1.532 177.864 176.300 0.055 0.000 0.966 4 D CA 1.354 55.406 54.000 0.086 0.000 0.864 4 D CB -0.354 40.485 40.800 0.065 0.000 0.933 4 D HN 0.499 nan 8.370 nan 0.000 0.499 5 R N -1.037 119.519 120.500 0.092 0.000 2.121 5 R HA 0.316 4.654 4.340 -0.002 0.000 0.206 5 R C 1.079 177.484 176.300 0.175 0.000 1.094 5 R CA 0.875 57.065 56.100 0.150 0.000 1.055 5 R CB 0.698 31.176 30.300 0.297 0.000 0.964 5 R HN 0.484 nan 8.270 nan 0.000 0.473 6 V N -2.633 117.295 119.914 0.024 0.000 3.158 6 V HA 0.918 5.037 4.120 -0.002 0.000 0.311 6 V C -0.494 175.522 176.094 -0.131 0.000 1.181 6 V CA -1.091 61.160 62.300 -0.081 0.000 1.054 6 V CB 1.684 33.327 31.823 -0.300 0.000 1.085 6 V HN 0.081 nan 8.190 nan 0.000 0.446 7 I N 0.256 120.792 120.570 -0.057 0.000 2.775 7 I HA 0.868 5.037 4.170 -0.002 0.000 0.295 7 I C -0.586 175.622 176.117 0.151 0.000 1.287 7 I CA -0.902 60.455 61.300 0.095 0.000 1.029 7 I CB 1.537 39.613 38.000 0.126 0.000 1.282 7 I HN 0.825 nan 8.210 nan 0.000 0.426 8 V N 5.347 125.393 119.914 0.220 0.000 2.481 8 V HA 0.838 4.957 4.120 -0.002 0.000 0.286 8 V C 0.242 176.471 176.094 0.225 0.000 1.042 8 V CA -0.502 61.940 62.300 0.237 0.000 0.928 8 V CB 1.200 33.126 31.823 0.173 0.000 0.986 8 V HN 1.157 nan 8.190 nan 0.000 0.462 9 K N 2.043 122.650 120.400 0.345 0.000 2.607 9 K HA 0.693 5.012 4.320 -0.002 0.000 0.287 9 K C -0.621 176.239 176.600 0.434 0.000 0.996 9 K CA -0.999 55.464 56.287 0.293 0.000 0.876 9 K CB 1.274 33.758 32.500 -0.025 0.000 1.496 9 K HN 0.446 nan 8.250 nan 0.000 0.415 10 K N 0.791 121.362 120.400 0.284 0.000 2.504 10 K HA 0.093 4.411 4.320 -0.002 0.000 0.278 10 K C -0.038 176.692 176.600 0.216 0.000 1.025 10 K CA 0.656 57.023 56.287 0.134 0.000 1.093 10 K CB 0.251 32.750 32.500 -0.001 0.000 0.873 10 K HN 0.567 nan 8.250 nan 0.000 0.483 11 S N 3.205 119.061 115.700 0.260 0.000 2.475 11 S HA 0.577 5.045 4.470 -0.002 0.000 0.298 11 S C -1.849 172.855 174.600 0.173 0.000 1.119 11 S CA -1.534 56.867 58.200 0.337 0.000 1.085 11 S CB 1.588 64.957 63.200 0.281 0.000 1.028 11 S HN 0.480 nan 8.310 nan 0.000 0.489 12 P HA 0.010 nan 4.420 nan 0.000 0.222 12 P C 1.028 178.370 177.300 0.069 0.000 1.147 12 P CA 0.819 63.974 63.100 0.092 0.000 0.790 12 P CB 0.072 31.826 31.700 0.090 0.000 0.780 13 L N -2.522 118.747 121.223 0.076 0.000 2.217 13 L HA 0.145 4.484 4.340 -0.002 0.000 0.211 13 L C 0.985 177.901 176.870 0.076 0.000 1.107 13 L CA 0.720 55.594 54.840 0.056 0.000 0.783 13 L CB -0.788 41.296 42.059 0.043 0.000 0.919 13 L HN 0.060 nan 8.230 nan 0.000 0.442 14 G N -1.346 107.503 108.800 0.082 0.000 2.350 14 G HA2 0.372 4.330 3.960 -0.002 0.000 0.274 14 G HA3 0.372 4.330 3.960 -0.002 0.000 0.274 14 G C -0.015 174.927 174.900 0.071 0.000 1.621 14 G CA -0.616 44.529 45.100 0.074 0.000 0.935 14 G HN 0.401 nan 8.290 nan 0.000 0.694 15 G N 1.115 109.921 108.800 0.010 0.000 2.596 15 G HA2 -0.031 3.927 3.960 -0.002 0.000 0.295 15 G HA3 -0.031 3.927 3.960 -0.002 0.000 0.295 15 G C 0.264 175.127 174.900 -0.061 0.000 1.240 15 G CA 0.818 45.880 45.100 -0.063 0.000 0.985 15 G HN 1.643 nan 8.290 nan 0.000 0.555 16 Y N 1.052 121.436 120.300 0.141 0.000 2.374 16 Y HA 0.581 5.130 4.550 -0.002 0.000 0.322 16 Y C 1.198 177.199 175.900 0.168 0.000 1.275 16 Y CA 0.408 58.606 58.100 0.165 0.000 1.307 16 Y CB 1.595 40.143 38.460 0.147 0.000 1.282 16 Y HN 1.026 nan 8.280 nan 0.000 0.509 17 G N -0.425 108.623 108.800 0.414 0.000 2.684 17 G HA2 0.538 4.497 3.960 -0.002 0.000 0.290 17 G HA3 0.538 4.497 3.960 -0.002 0.000 0.290 17 G C -2.206 172.755 174.900 0.101 0.000 1.425 17 G CA -0.826 44.376 45.100 0.169 0.000 0.822 17 G HN 0.411 nan 8.290 nan 0.000 0.482 18 V N 0.740 120.530 119.914 -0.207 0.000 2.370 18 V HA 0.566 4.685 4.120 -0.002 0.000 0.279 18 V C -0.813 175.109 176.094 -0.286 0.000 1.029 18 V CA -0.356 61.796 62.300 -0.246 0.000 0.870 18 V CB 0.445 31.832 31.823 -0.728 0.000 0.984 18 V HN 0.496 nan 8.190 nan 0.000 0.451 19 F N 2.203 122.137 119.950 -0.026 0.000 2.507 19 F HA 0.752 5.277 4.527 -0.002 0.000 0.327 19 F C 0.659 176.490 175.800 0.052 0.000 1.068 19 F CA -0.831 57.188 58.000 0.032 0.000 0.965 19 F CB 1.591 40.615 39.000 0.039 0.000 1.192 19 F HN 0.527 nan 8.300 nan 0.000 0.476 20 A N 2.669 125.661 122.820 0.287 0.000 2.409 20 A HA 0.385 4.704 4.320 -0.002 0.000 0.262 20 A C 0.951 178.661 177.584 0.211 0.000 1.113 20 A CA -0.372 51.865 52.037 0.332 0.000 0.790 20 A CB 0.387 19.659 19.000 0.453 0.000 1.046 20 A HN 0.993 nan 8.150 nan 0.000 0.496 21 R N 0.711 121.297 120.500 0.142 0.000 2.223 21 R HA 0.046 4.384 4.340 -0.002 0.000 0.198 21 R C 0.302 176.583 176.300 -0.032 0.000 0.984 21 R CA 0.961 57.083 56.100 0.037 0.000 1.018 21 R CB 0.120 30.426 30.300 0.010 0.000 0.945 21 R HN 0.856 nan 8.270 nan 0.000 0.479 22 K N -0.410 119.924 120.400 -0.110 0.000 2.350 22 K HA 0.430 4.749 4.320 -0.002 0.000 0.241 22 K C -0.798 175.594 176.600 -0.347 0.000 0.994 22 K CA -0.750 55.383 56.287 -0.256 0.000 0.839 22 K CB 1.897 34.167 32.500 -0.382 0.000 1.244 22 K HN -0.314 nan 8.250 nan 0.000 0.443 23 S N 0.854 116.388 115.700 -0.277 0.000 2.548 23 S HA 0.362 4.831 4.470 -0.002 0.000 0.277 23 S C -0.971 173.443 174.600 -0.310 0.000 1.315 23 S CA -0.537 57.562 58.200 -0.169 0.000 1.050 23 S CB -0.195 62.960 63.200 -0.075 0.000 0.918 23 S HN 0.350 nan 8.310 nan 0.000 0.497 24 F N 1.153 121.117 119.950 0.023 0.000 2.480 24 F HA 0.562 5.087 4.527 -0.002 0.000 0.329 24 F C 0.710 176.525 175.800 0.024 0.000 1.091 24 F CA -0.635 57.380 58.000 0.025 0.000 0.972 24 F CB 0.987 40.004 39.000 0.028 0.000 1.150 24 F HN 0.604 nan 8.300 nan 0.000 0.467 25 E N 0.734 121.071 120.200 0.227 0.000 2.222 25 E HA 0.660 5.009 4.350 -0.002 0.000 0.272 25 E C -0.276 176.406 176.600 0.136 0.000 0.982 25 E CA -0.802 55.679 56.400 0.135 0.000 0.842 25 E CB 0.584 30.337 29.700 0.088 0.000 1.144 25 E HN 0.792 nan 8.360 nan 0.000 0.397 26 K N -0.179 120.272 120.400 0.085 0.000 2.511 26 K HA 0.461 4.780 4.320 -0.002 0.000 0.280 26 K C 1.435 178.073 176.600 0.062 0.000 1.008 26 K CA 0.685 57.009 56.287 0.061 0.000 1.050 26 K CB -0.578 31.941 32.500 0.031 0.000 0.889 26 K HN 2.343 nan 8.250 nan 0.000 0.484 27 G N -0.704 108.135 108.800 0.065 0.000 2.176 27 G HA2 0.081 4.040 3.960 -0.002 0.000 0.253 27 G HA3 0.081 4.040 3.960 -0.002 0.000 0.253 27 G C 0.341 175.341 174.900 0.167 0.000 0.979 27 G CA 1.159 46.294 45.100 0.058 0.000 0.641 27 G HN 1.782 nan 8.290 nan 0.000 0.530 28 E N -0.098 120.230 120.200 0.213 0.000 2.313 28 E HA 0.750 5.099 4.350 -0.002 0.000 0.272 28 E C 0.247 177.014 176.600 0.278 0.000 1.038 28 E CA -0.310 56.255 56.400 0.276 0.000 0.863 28 E CB 1.226 31.125 29.700 0.332 0.000 1.060 28 E HN 1.371 nan 8.360 nan 0.000 0.402 29 L N 3.249 124.611 121.223 0.232 0.000 2.418 29 L HA 0.230 4.569 4.340 -0.002 0.000 0.274 29 L C 0.858 177.671 176.870 -0.096 0.000 1.135 29 L CA 0.403 55.175 54.840 -0.113 0.000 0.870 29 L CB 1.014 43.013 42.059 -0.101 0.000 1.154 29 L HN 0.462 nan 8.230 nan 0.000 0.462 30 V N 3.038 122.772 119.914 -0.300 0.000 2.672 30 V HA 0.241 4.360 4.120 -0.002 0.000 0.242 30 V C 0.285 176.325 176.094 -0.091 0.000 1.059 30 V CA 0.841 62.958 62.300 -0.305 0.000 1.081 30 V CB -0.180 31.345 31.823 -0.498 0.000 0.752 30 V HN 0.891 nan 8.190 nan 0.000 0.472 31 E N -0.320 119.794 120.200 -0.142 0.000 2.363 31 E HA 0.400 4.749 4.350 -0.002 0.000 0.281 31 E C -1.107 175.439 176.600 -0.090 0.000 0.953 31 E CA -0.527 55.874 56.400 0.001 0.000 0.778 31 E CB 1.836 31.671 29.700 0.225 0.000 1.220 31 E HN 0.264 nan 8.360 nan 0.000 0.431 32 E N 3.434 123.622 120.200 -0.020 0.000 2.241 32 E HA 0.613 4.961 4.350 -0.002 0.000 0.263 32 E C -1.427 175.183 176.600 0.017 0.000 0.882 32 E CA -0.819 55.553 56.400 -0.047 0.000 0.769 32 E CB 0.856 30.525 29.700 -0.051 0.000 1.185 32 E HN 0.777 nan 8.360 nan 0.000 0.415 33 C N 2.771 122.076 119.300 0.007 0.000 2.994 33 C HA 0.659 5.118 4.460 -0.002 0.000 0.305 33 C C -0.327 174.666 174.990 0.005 0.000 1.251 33 C CA -1.123 57.910 59.018 0.024 0.000 1.478 33 C CB -0.096 27.677 27.740 0.056 0.000 1.922 33 C HN 0.723 nan 8.230 nan 0.000 0.472 34 L N 0.953 122.183 121.223 0.011 0.000 2.439 34 L HA 0.609 4.947 4.340 -0.002 0.000 0.261 34 L C 0.016 176.901 176.870 0.024 0.000 1.153 34 L CA 0.013 54.861 54.840 0.014 0.000 0.808 34 L CB 0.798 42.867 42.059 0.016 0.000 1.126 34 L HN 0.842 nan 8.230 nan 0.000 0.460 35 C N 2.053 121.375 119.300 0.036 0.000 2.712 35 C HA 0.547 5.006 4.460 -0.002 0.000 0.308 35 C C 0.003 175.054 174.990 0.101 0.000 1.201 35 C CA -0.884 58.173 59.018 0.065 0.000 1.554 35 C CB 1.467 29.236 27.740 0.049 0.000 2.117 35 C HN 0.523 nan 8.230 nan 0.000 0.480 36 I N 2.496 123.163 120.570 0.162 0.000 2.315 36 I HA 0.428 4.597 4.170 -0.002 0.000 0.291 36 I C -0.487 175.834 176.117 0.340 0.000 1.006 36 I CA -0.055 61.376 61.300 0.217 0.000 1.265 36 I CB 0.895 39.044 38.000 0.250 0.000 1.387 36 I HN 0.318 nan 8.210 nan 0.000 0.475 37 V N 7.251 127.325 119.914 0.267 0.000 2.495 37 V HA 0.640 4.759 4.120 -0.002 0.000 0.298 37 V C -0.002 176.271 176.094 0.299 0.000 1.031 37 V CA -0.714 61.775 62.300 0.316 0.000 0.871 37 V CB 1.699 33.629 31.823 0.178 0.000 0.988 37 V HN 0.664 nan 8.190 nan 0.000 0.432 38 R N 1.052 121.826 120.500 0.457 0.000 2.739 38 R HA 0.396 4.735 4.340 -0.002 0.000 0.271 38 R C -0.681 175.863 176.300 0.407 0.000 1.010 38 R CA -0.930 55.324 56.100 0.255 0.000 0.897 38 R CB 1.322 31.520 30.300 -0.170 0.000 1.236 38 R HN 0.906 nan 8.270 nan 0.000 0.466 39 H N 2.152 121.320 119.070 0.162 0.000 3.016 39 H HA -0.013 4.542 4.556 -0.002 0.000 0.345 39 H C 0.592 176.094 175.328 0.291 0.000 1.066 39 H CA 0.818 56.968 56.048 0.169 0.000 1.390 39 H CB 0.811 30.620 29.762 0.078 0.000 1.344 39 H HN 0.382 nan 8.280 nan 0.000 0.605 40 N N 3.419 122.131 118.700 0.020 0.000 2.091 40 N HA -0.184 4.554 4.740 -0.002 0.000 0.193 40 N C 0.853 176.628 175.510 0.441 0.000 1.021 40 N CA 1.509 54.689 53.050 0.216 0.000 0.862 40 N CB -0.067 38.411 38.487 -0.014 0.000 1.018 40 N HN 0.634 nan 8.380 nan 0.000 0.429 41 D N 0.557 121.304 120.400 0.578 0.000 2.363 41 D HA -0.043 4.596 4.640 -0.002 0.000 0.220 41 D C 0.402 176.809 176.300 0.179 0.000 0.994 41 D CA 0.486 54.674 54.000 0.313 0.000 0.890 41 D CB -0.093 40.816 40.800 0.182 0.000 0.906 41 D HN 0.239 nan 8.370 nan 0.000 0.530 42 D N -0.935 119.551 120.400 0.142 0.000 2.340 42 D HA -0.016 4.622 4.640 -0.002 0.000 0.220 42 D C 0.951 177.112 176.300 -0.230 0.000 1.039 42 D CA 0.042 53.970 54.000 -0.119 0.000 0.866 42 D CB -0.121 40.511 40.800 -0.279 0.000 0.913 42 D HN 0.376 nan 8.370 nan 0.000 0.523 43 W N 1.394 122.718 121.300 0.041 0.000 3.353 43 W HA 0.329 4.988 4.660 -0.002 0.000 0.304 43 W C 1.686 178.213 176.519 0.014 0.000 1.273 43 W CA 0.192 57.552 57.345 0.025 0.000 1.773 43 W CB 0.008 29.483 29.460 0.025 0.000 1.095 43 W HN -0.041 nan 8.180 nan 0.000 0.676 44 G N 1.423 110.322 108.800 0.165 0.000 2.582 44 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.288 44 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.288 44 G C 0.991 175.960 174.900 0.114 0.000 1.247 44 G CA 1.915 47.079 45.100 0.107 0.000 0.972 44 G HN 0.363 nan 8.290 nan 0.000 0.557 45 T N -3.014 111.591 114.554 0.085 0.000 2.958 45 T HA 0.608 4.956 4.350 -0.002 0.000 0.256 45 T C 2.463 177.206 174.700 0.072 0.000 0.983 45 T CA 1.504 63.642 62.100 0.063 0.000 0.924 45 T CB 0.138 69.027 68.868 0.035 0.000 1.136 45 T HN 1.924 nan 8.240 nan 0.000 0.506 46 A N 2.193 125.066 122.820 0.088 0.000 1.927 46 A HA 0.114 4.432 4.320 -0.002 0.000 0.220 46 A C 1.945 179.602 177.584 0.122 0.000 1.185 46 A CA 1.451 53.543 52.037 0.091 0.000 0.639 46 A CB -0.810 18.238 19.000 0.079 0.000 0.820 46 A HN 0.582 nan 8.150 nan 0.000 0.451 47 L N -1.147 120.159 121.223 0.139 0.000 2.910 47 L HA 0.166 4.505 4.340 -0.002 0.000 0.252 47 L C 1.624 178.544 176.870 0.082 0.000 1.195 47 L CA 0.038 54.972 54.840 0.157 0.000 1.003 47 L CB 0.208 42.321 42.059 0.090 0.000 1.328 47 L HN 0.319 nan 8.230 nan 0.000 0.540 48 E N 1.296 121.517 120.200 0.034 0.000 2.147 48 E HA -0.250 4.098 4.350 -0.002 0.000 0.199 48 E C 1.193 177.706 176.600 -0.144 0.000 1.005 48 E CA 1.678 58.039 56.400 -0.066 0.000 0.810 48 E CB 0.135 29.792 29.700 -0.071 0.000 0.736 48 E HN 0.366 nan 8.360 nan 0.000 0.460 49 D N -1.626 118.692 120.400 -0.137 0.000 2.339 49 D HA -0.024 4.615 4.640 -0.002 0.000 0.217 49 D C 0.720 176.762 176.300 -0.431 0.000 1.050 49 D CA 0.378 54.216 54.000 -0.269 0.000 0.856 49 D CB 0.082 40.680 40.800 -0.337 0.000 0.922 49 D HN 0.375 nan 8.370 nan 0.000 0.518 50 Y N 0.238 120.393 120.300 -0.242 0.000 2.558 50 Y HA 0.231 4.780 4.550 -0.001 0.000 0.273 50 Y C 1.189 176.746 175.900 -0.572 0.000 1.100 50 Y CA -0.278 57.608 58.100 -0.357 0.000 1.276 50 Y CB 0.286 38.623 38.460 -0.205 0.000 1.196 50 Y HN -0.213 nan 8.280 nan 0.000 0.527 51 L N 0.895 121.913 121.223 -0.342 0.000 2.483 51 L HA 0.002 4.341 4.340 -0.002 0.000 0.276 51 L C -0.901 175.630 176.870 -0.564 0.000 1.213 51 L CA 0.336 54.901 54.840 -0.458 0.000 0.843 51 L CB 0.108 41.856 42.059 -0.519 0.000 1.107 51 L HN -0.007 nan 8.230 nan 0.000 0.487 52 F N 0.781 120.598 119.950 -0.222 0.000 2.450 52 F HA 0.533 5.059 4.527 -0.002 0.000 0.332 52 F C 0.424 176.150 175.800 -0.124 0.000 1.093 52 F CA -0.235 57.685 58.000 -0.133 0.000 1.003 52 F CB 1.962 40.920 39.000 -0.069 0.000 1.151 52 F HN 0.348 nan 8.300 nan 0.000 0.474 53 S N 2.687 118.446 115.700 0.099 0.000 2.546 53 S HA 0.709 5.178 4.470 -0.002 0.000 0.274 53 S C -1.419 173.211 174.600 0.050 0.000 1.121 53 S CA -0.731 57.488 58.200 0.031 0.000 0.887 53 S CB 1.496 64.675 63.200 -0.035 0.000 1.094 53 S HN 0.760 nan 8.310 nan 0.000 0.474 54 R N 1.917 122.433 120.500 0.027 0.000 2.510 54 R HA 0.533 4.871 4.340 -0.002 0.000 0.287 54 R C 0.310 176.611 176.300 0.001 0.000 1.084 54 R CA 0.474 56.587 56.100 0.022 0.000 0.934 54 R CB 0.900 31.216 30.300 0.028 0.000 1.201 54 R HN 1.115 nan 8.270 nan 0.000 0.431 55 K N 0.419 120.818 120.400 -0.002 0.000 1.957 55 K HA -0.376 3.943 4.320 -0.002 0.000 0.155 55 K C 0.636 177.207 176.600 -0.048 0.000 1.342 55 K CA 1.844 58.123 56.287 -0.014 0.000 0.382 55 K CB -2.490 30.007 32.500 -0.006 0.000 0.664 55 K HN 0.978 nan 8.250 nan 0.000 0.799 56 N N 0.577 119.230 118.700 -0.078 0.000 2.314 56 N HA 0.470 5.209 4.740 -0.002 0.000 0.200 56 N C 0.611 175.941 175.510 -0.301 0.000 1.135 56 N CA 1.166 54.088 53.050 -0.213 0.000 0.835 56 N CB 0.129 38.504 38.487 -0.185 0.000 0.989 56 N HN 0.563 nan 8.380 nan 0.000 0.478 57 M N 0.145 119.677 119.600 -0.113 0.000 2.528 57 M HA 0.565 5.043 4.480 -0.002 0.000 0.321 57 M C -0.882 175.425 176.300 0.012 0.000 1.153 57 M CA -0.703 54.584 55.300 -0.023 0.000 0.951 57 M CB 1.410 34.030 32.600 0.034 0.000 1.705 57 M HN -0.008 nan 8.290 nan 0.000 0.451 58 S N 1.034 116.782 115.700 0.081 0.000 2.568 58 S HA 0.942 5.411 4.470 -0.002 0.000 0.293 58 S C -1.041 173.534 174.600 -0.042 0.000 1.089 58 S CA -0.735 57.419 58.200 -0.076 0.000 0.945 58 S CB 2.284 65.271 63.200 -0.355 0.000 1.077 58 S HN 0.757 nan 8.310 nan 0.000 0.485 59 A N 1.804 124.534 122.820 -0.150 0.000 2.422 59 A HA 0.782 5.100 4.320 -0.002 0.000 0.302 59 A C -1.079 176.433 177.584 -0.120 0.000 1.041 59 A CA -0.642 51.372 52.037 -0.038 0.000 0.708 59 A CB 1.324 20.373 19.000 0.082 0.000 1.257 59 A HN 0.669 nan 8.150 nan 0.000 0.414 60 M N 2.899 122.450 119.600 -0.081 0.000 2.061 60 M HA 0.651 5.130 4.480 -0.002 0.000 0.346 60 M C 0.070 176.438 176.300 0.113 0.000 1.112 60 M CA -0.668 54.619 55.300 -0.021 0.000 1.021 60 M CB 0.649 33.269 32.600 0.033 0.000 1.530 60 M HN 1.016 nan 8.290 nan 0.000 0.437 61 A N 6.371 129.303 122.820 0.186 0.000 2.409 61 A HA 0.558 4.877 4.320 -0.002 0.000 0.262 61 A C -0.210 177.430 177.584 0.093 0.000 1.113 61 A CA -0.471 51.651 52.037 0.142 0.000 0.790 61 A CB -0.033 19.082 19.000 0.192 0.000 1.046 61 A HN 0.987 nan 8.150 nan 0.000 0.496 62 L N 2.215 123.467 121.223 0.049 0.000 2.855 62 L HA 0.602 4.941 4.340 -0.002 0.000 0.204 62 L C 1.777 178.633 176.870 -0.023 0.000 1.206 62 L CA 0.156 54.995 54.840 -0.001 0.000 0.942 62 L CB -0.467 41.586 42.059 -0.010 0.000 1.832 62 L HN 1.096 nan 8.230 nan 0.000 0.522 63 G N -0.258 108.478 108.800 -0.107 0.000 2.611 63 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.301 63 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.301 63 G C 0.097 174.812 174.900 -0.309 0.000 1.233 63 G CA 0.827 45.812 45.100 -0.191 0.000 0.993 63 G HN 0.475 nan 8.290 nan 0.000 0.553 64 F N 2.463 122.425 119.950 0.020 0.000 2.721 64 F HA 0.350 4.876 4.527 -0.001 0.000 0.301 64 F C 2.669 178.485 175.800 0.026 0.000 1.096 64 F CA 0.967 58.933 58.000 -0.057 0.000 1.308 64 F CB 0.046 38.959 39.000 -0.146 0.000 1.086 64 F HN 0.589 nan 8.300 nan 0.000 0.587 65 G N 0.501 109.514 108.800 0.355 0.000 2.503 65 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.221 65 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.221 65 G C 1.795 176.998 174.900 0.504 0.000 1.131 65 G CA 0.986 46.365 45.100 0.464 0.000 0.756 65 G HN 0.406 nan 8.290 nan 0.000 0.572 66 A N -0.324 122.693 122.820 0.329 0.000 2.238 66 A HA 0.433 4.752 4.320 -0.002 0.000 0.208 66 A C 2.055 179.816 177.584 0.296 0.000 1.177 66 A CA 0.265 52.490 52.037 0.314 0.000 0.804 66 A CB -0.097 19.029 19.000 0.210 0.000 0.823 66 A HN 0.412 nan 8.150 nan 0.000 0.482 67 I N -1.887 118.805 120.570 0.202 0.000 3.645 67 I HA 0.113 4.282 4.170 -0.002 0.000 0.300 67 I C -0.222 175.951 176.117 0.093 0.000 1.260 67 I CA -0.177 61.204 61.300 0.134 0.000 1.365 67 I CB -0.044 37.984 38.000 0.046 0.000 1.077 67 I HN 0.132 nan 8.210 nan 0.000 0.439 68 F N 2.766 122.834 119.950 0.195 0.000 2.602 68 F HA 0.002 4.528 4.527 -0.002 0.000 0.385 68 F C 0.984 176.908 175.800 0.208 0.000 1.063 68 F CA 0.522 58.611 58.000 0.148 0.000 1.233 68 F CB -0.446 38.633 39.000 0.131 0.000 1.067 68 F HN 0.060 nan 8.300 nan 0.000 0.564 69 N N 1.085 119.949 118.700 0.273 0.000 2.347 69 N HA 0.126 4.865 4.740 -0.002 0.000 0.253 69 N C -0.663 174.865 175.510 0.031 0.000 1.274 69 N CA -0.735 52.435 53.050 0.200 0.000 0.941 69 N CB 0.446 38.989 38.487 0.093 0.000 1.200 69 N HN 0.613 nan 8.380 nan 0.000 0.514 70 H N -0.722 118.154 119.070 -0.323 0.000 2.508 70 H HA 0.549 5.103 4.556 -0.002 0.000 0.344 70 H C -1.124 174.015 175.328 -0.315 0.000 1.192 70 H CA -0.222 55.472 56.048 -0.589 0.000 1.290 70 H CB 1.169 30.406 29.762 -0.874 0.000 1.571 70 H HN 0.274 nan 8.280 nan 0.000 0.555 71 S N 1.044 116.074 115.700 -1.116 0.000 2.560 71 S HA 0.399 4.868 4.470 -0.002 0.000 0.283 71 S C 0.328 174.481 174.600 -0.745 0.000 1.141 71 S CA -0.091 57.697 58.200 -0.687 0.000 0.902 71 S CB 0.618 63.602 63.200 -0.360 0.000 1.104 71 S HN 0.923 nan 8.310 nan 0.000 0.454 72 K N 1.767 121.909 120.400 -0.431 0.000 2.283 72 K HA 0.067 4.386 4.320 -0.002 0.000 0.202 72 K C 0.491 176.980 176.600 -0.186 0.000 1.048 72 K CA 1.827 57.966 56.287 -0.247 0.000 0.948 72 K CB -0.441 31.965 32.500 -0.157 0.000 0.742 72 K HN 0.688 nan 8.250 nan 0.000 0.458 73 D N -0.070 120.215 120.400 -0.192 0.000 2.513 73 D HA 0.210 4.849 4.640 -0.002 0.000 0.295 73 D C -2.792 173.424 176.300 -0.140 0.000 1.202 73 D CA -2.109 51.812 54.000 -0.131 0.000 0.849 73 D CB 1.053 41.795 40.800 -0.096 0.000 1.116 73 D HN 0.212 nan 8.370 nan 0.000 0.502 74 P HA 0.179 nan 4.420 nan 0.000 0.274 74 P C -0.074 177.170 177.300 -0.093 0.000 1.237 74 P CA -0.300 62.713 63.100 -0.145 0.000 0.793 74 P CB 0.989 32.592 31.700 -0.161 0.000 0.977 75 N N -0.555 118.095 118.700 -0.084 0.000 2.236 75 N HA 0.366 5.105 4.740 -0.002 0.000 0.196 75 N C 0.049 175.516 175.510 -0.072 0.000 1.114 75 N CA -0.426 52.587 53.050 -0.062 0.000 0.859 75 N CB 0.374 38.833 38.487 -0.047 0.000 0.982 75 N HN 0.477 nan 8.380 nan 0.000 0.493 76 A N 0.407 123.174 122.820 -0.088 0.000 2.593 76 A HA 0.838 5.157 4.320 -0.002 0.000 0.290 76 A C -1.009 176.540 177.584 -0.058 0.000 1.126 76 A CA -1.031 50.945 52.037 -0.101 0.000 0.695 76 A CB 1.628 20.507 19.000 -0.202 0.000 1.290 76 A HN 0.328 nan 8.150 nan 0.000 0.414 77 R N 0.323 120.808 120.500 -0.025 0.000 2.836 77 R HA 0.781 5.119 4.340 -0.002 0.000 0.269 77 R C -1.267 175.072 176.300 0.066 0.000 1.010 77 R CA -0.724 55.403 56.100 0.046 0.000 0.930 77 R CB 1.457 31.774 30.300 0.029 0.000 1.218 77 R HN 1.015 nan 8.270 nan 0.000 0.473 78 H N -0.537 118.504 119.070 -0.048 0.000 2.747 78 H HA 0.562 5.117 4.556 -0.002 0.000 0.371 78 H C -1.403 173.898 175.328 -0.046 0.000 1.161 78 H CA -0.881 55.108 56.048 -0.099 0.000 1.167 78 H CB 2.340 32.009 29.762 -0.156 0.000 1.732 78 H HN 0.892 nan 8.280 nan 0.000 0.544 79 E N 1.875 122.008 120.200 -0.111 0.000 2.390 79 E HA 0.580 4.929 4.350 -0.002 0.000 0.277 79 E C -1.805 174.739 176.600 -0.093 0.000 0.939 79 E CA -1.056 55.267 56.400 -0.127 0.000 0.769 79 E CB 2.457 32.148 29.700 -0.015 0.000 1.251 79 E HN 0.309 nan 8.360 nan 0.000 0.450 80 L N 1.201 122.374 121.223 -0.083 0.000 2.388 80 L HA 0.428 4.767 4.340 -0.002 0.000 0.264 80 L C 0.239 177.090 176.870 -0.030 0.000 0.998 80 L CA -0.560 54.240 54.840 -0.066 0.000 0.817 80 L CB 2.228 44.240 42.059 -0.079 0.000 1.338 80 L HN 0.860 nan 8.230 nan 0.000 0.414 81 T N -1.109 113.434 114.554 -0.017 0.000 2.734 81 T HA 0.275 4.624 4.350 -0.002 0.000 0.314 81 T C 1.434 176.134 174.700 0.001 0.000 1.057 81 T CA 0.072 62.171 62.100 -0.002 0.000 1.047 81 T CB 0.593 69.464 68.868 0.004 0.000 0.991 81 T HN 0.700 nan 8.240 nan 0.000 0.540 82 A N 1.190 124.013 122.820 0.005 0.000 1.903 82 A HA 0.041 4.359 4.320 -0.002 0.000 0.219 82 A C 2.354 179.947 177.584 0.015 0.000 1.191 82 A CA 1.899 53.941 52.037 0.009 0.000 0.638 82 A CB -1.617 17.389 19.000 0.010 0.000 0.823 82 A HN 1.202 nan 8.150 nan 0.000 0.451 83 G N -1.876 106.936 108.800 0.019 0.000 3.181 83 G HA2 0.367 4.326 3.960 -0.002 0.000 0.219 83 G HA3 0.367 4.326 3.960 -0.002 0.000 0.219 83 G C 0.626 175.547 174.900 0.035 0.000 1.182 83 G CA 0.325 45.443 45.100 0.029 0.000 0.791 83 G HN 0.679 nan 8.290 nan 0.000 0.537 84 L N -2.672 118.566 121.223 0.024 0.000 4.625 84 L HA -0.317 4.022 4.340 -0.002 0.000 0.428 84 L C 2.424 179.309 176.870 0.024 0.000 1.129 84 L CA 0.894 55.747 54.840 0.021 0.000 0.978 84 L CB -2.002 40.083 42.059 0.043 0.000 2.043 84 L HN 0.402 nan 8.230 nan 0.000 0.847 85 K N 0.647 121.062 120.400 0.025 0.000 2.288 85 K HA 0.084 4.403 4.320 -0.002 0.000 0.201 85 K C 1.165 177.773 176.600 0.013 0.000 1.048 85 K CA 1.647 57.951 56.287 0.029 0.000 0.956 85 K CB -0.013 32.505 32.500 0.029 0.000 0.746 85 K HN 0.495 nan 8.250 nan 0.000 0.461 86 R N -0.788 119.709 120.500 -0.004 0.000 2.621 86 R HA 0.610 4.948 4.340 -0.002 0.000 0.284 86 R C -1.563 174.707 176.300 -0.051 0.000 0.998 86 R CA -0.640 55.449 56.100 -0.018 0.000 0.895 86 R CB 1.513 31.809 30.300 -0.006 0.000 1.195 86 R HN 0.346 nan 8.270 nan 0.000 0.450 87 M N 3.549 123.102 119.600 -0.078 0.000 2.465 87 M HA 0.528 5.007 4.480 -0.002 0.000 0.316 87 M C -1.349 174.876 176.300 -0.126 0.000 1.121 87 M CA -0.610 54.611 55.300 -0.132 0.000 0.934 87 M CB 1.880 34.334 32.600 -0.243 0.000 1.692 87 M HN 0.558 nan 8.290 nan 0.000 0.444 88 R N 4.158 124.570 120.500 -0.148 0.000 2.621 88 R HA 0.647 4.986 4.340 -0.002 0.000 0.292 88 R C -1.407 174.689 176.300 -0.339 0.000 0.969 88 R CA -0.839 55.098 56.100 -0.271 0.000 0.887 88 R CB 2.049 32.192 30.300 -0.261 0.000 1.180 88 R HN 0.603 nan 8.270 nan 0.000 0.450 89 I N 3.766 124.038 120.570 -0.497 0.000 2.362 89 I HA 0.371 4.540 4.170 -0.002 0.000 0.289 89 I C -0.627 175.143 176.117 -0.579 0.000 0.994 89 I CA -0.619 60.400 61.300 -0.469 0.000 1.158 89 I CB 0.844 38.474 38.000 -0.616 0.000 1.315 89 I HN 0.468 nan 8.210 nan 0.000 0.451 90 F N 3.129 122.972 119.950 -0.177 0.000 2.508 90 F HA 0.442 4.968 4.527 -0.002 0.000 0.325 90 F C 0.995 176.697 175.800 -0.162 0.000 1.090 90 F CA -0.709 57.205 58.000 -0.144 0.000 0.945 90 F CB 1.913 40.858 39.000 -0.092 0.000 1.156 90 F HN 0.440 nan 8.300 nan 0.000 0.463 91 T N 0.174 114.755 114.554 0.044 0.000 2.913 91 T HA 0.390 4.739 4.350 -0.002 0.000 0.297 91 T C 0.706 175.420 174.700 0.024 0.000 1.029 91 T CA -0.477 61.607 62.100 -0.026 0.000 1.104 91 T CB 0.712 69.562 68.868 -0.029 0.000 0.964 91 T HN 0.642 nan 8.240 nan 0.000 0.532 92 I N -1.573 118.994 120.570 -0.005 0.000 4.154 92 I HA 0.447 4.616 4.170 -0.002 0.000 0.334 92 I C 0.111 176.225 176.117 -0.005 0.000 1.371 92 I CA -0.899 60.398 61.300 -0.006 0.000 1.110 92 I CB -0.206 37.783 38.000 -0.018 0.000 1.085 92 I HN 0.770 nan 8.210 nan 0.000 0.398 93 K N -0.003 120.400 120.400 0.004 0.000 2.642 93 K HA 0.568 4.887 4.320 -0.002 0.000 0.290 93 K C -3.353 173.268 176.600 0.036 0.000 1.006 93 K CA -1.571 54.724 56.287 0.013 0.000 0.869 93 K CB 0.633 33.133 32.500 0.001 0.000 1.499 93 K HN -0.343 nan 8.250 nan 0.000 0.403 94 P HA 0.153 nan 4.420 nan 0.000 0.266 94 P C -0.898 176.453 177.300 0.085 0.000 1.195 94 P CA 0.058 63.202 63.100 0.074 0.000 0.768 94 P CB 0.336 32.069 31.700 0.054 0.000 0.838 95 I N 1.446 122.102 120.570 0.145 0.000 2.512 95 I HA 0.476 4.645 4.170 -0.002 0.000 0.287 95 I C -0.026 176.198 176.117 0.179 0.000 1.069 95 I CA -1.006 60.391 61.300 0.161 0.000 1.056 95 I CB 2.020 40.139 38.000 0.198 0.000 1.229 95 I HN 0.279 nan 8.210 nan 0.000 0.429 96 A N 5.387 128.279 122.820 0.120 0.000 2.302 96 A HA 0.807 5.126 4.320 -0.002 0.000 0.285 96 A C 0.445 178.091 177.584 0.104 0.000 1.105 96 A CA -0.359 51.731 52.037 0.088 0.000 0.816 96 A CB 0.588 19.623 19.000 0.059 0.000 1.067 96 A HN 0.753 nan 8.150 nan 0.000 0.489 97 I N 0.296 120.903 120.570 0.061 0.000 2.821 97 I HA 0.411 4.579 4.170 -0.002 0.000 0.294 97 I C 1.595 177.761 176.117 0.081 0.000 1.210 97 I CA 1.120 62.455 61.300 0.059 0.000 1.430 97 I CB -0.956 37.047 38.000 0.005 0.000 1.356 97 I HN 2.260 nan 8.210 nan 0.000 0.563 98 G N 2.964 111.839 108.800 0.124 0.000 2.232 98 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.226 98 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.226 98 G C 0.216 175.270 174.900 0.255 0.000 0.996 98 G CA 0.198 45.379 45.100 0.135 0.000 0.626 98 G HN 1.052 nan 8.290 nan 0.000 0.509 99 E N 0.983 121.323 120.200 0.234 0.000 2.343 99 E HA 0.441 4.789 4.350 -0.002 0.000 0.269 99 E C 0.199 176.924 176.600 0.208 0.000 1.047 99 E CA -0.321 56.214 56.400 0.224 0.000 0.874 99 E CB 1.060 30.837 29.700 0.128 0.000 1.033 99 E HN 0.458 nan 8.360 nan 0.000 0.409 100 E N 2.774 122.981 120.200 0.012 0.000 2.313 100 E HA 0.135 4.484 4.350 -0.002 0.000 0.276 100 E C -0.839 175.614 176.600 -0.244 0.000 1.031 100 E CA -0.342 55.733 56.400 -0.543 0.000 0.857 100 E CB 0.603 29.822 29.700 -0.801 0.000 1.040 100 E HN 0.355 nan 8.360 nan 0.000 0.408 101 I N 4.665 125.115 120.570 -0.201 0.000 2.342 101 I HA 0.205 4.373 4.170 -0.002 0.000 0.291 101 I C 0.270 176.409 176.117 0.036 0.000 1.010 101 I CA -0.353 60.927 61.300 -0.033 0.000 1.308 101 I CB 1.240 39.293 38.000 0.089 0.000 1.400 101 I HN 0.593 nan 8.210 nan 0.000 0.488 102 T N 4.799 119.333 114.554 -0.033 0.000 2.916 102 T HA 0.854 5.203 4.350 -0.002 0.000 0.292 102 T C -0.378 174.271 174.700 -0.085 0.000 1.064 102 T CA -0.760 61.315 62.100 -0.040 0.000 1.011 102 T CB 2.361 71.154 68.868 -0.126 0.000 1.152 102 T HN 0.548 nan 8.240 nan 0.000 0.510 103 I N -2.212 118.312 120.570 -0.076 0.000 3.264 103 I HA 0.816 4.985 4.170 -0.002 0.000 0.315 103 I C -0.770 175.305 176.117 -0.071 0.000 1.154 103 I CA -1.182 60.096 61.300 -0.035 0.000 0.962 103 I CB 2.166 40.183 38.000 0.027 0.000 1.265 103 I HN 0.674 nan 8.210 nan 0.000 0.463 104 S N 0.778 116.539 115.700 0.102 0.000 2.438 104 S HA 0.442 4.910 4.470 -0.002 0.000 0.316 104 S C 0.133 175.043 174.600 0.516 0.000 1.084 104 S CA -0.507 57.799 58.200 0.177 0.000 1.107 104 S CB 0.325 63.608 63.200 0.139 0.000 0.981 104 S HN 0.566 nan 8.310 nan 0.000 0.466 105 Y N 3.804 124.397 120.300 0.489 0.000 2.509 105 Y HA 0.260 4.809 4.550 -0.002 0.000 0.293 105 Y C 1.755 177.767 175.900 0.188 0.000 1.133 105 Y CA 0.105 58.267 58.100 0.104 0.000 1.283 105 Y CB -0.924 37.258 38.460 -0.463 0.000 1.001 105 Y HN 0.983 nan 8.280 nan 0.000 0.555 106 G N -0.110 108.962 108.800 0.453 0.000 2.587 106 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.686 106 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.686 106 G C -0.035 175.071 174.900 0.344 0.000 1.236 106 G CA -0.330 44.969 45.100 0.332 0.000 0.820 106 G HN 0.073 nan 8.290 nan 0.000 0.645 107 D N 0.150 120.702 120.400 0.253 0.000 2.084 107 D HA -0.087 4.552 4.640 -0.002 0.000 0.194 107 D C 1.967 178.406 176.300 0.231 0.000 0.990 107 D CA 1.555 55.696 54.000 0.235 0.000 0.826 107 D CB -0.084 40.806 40.800 0.149 0.000 0.971 107 D HN 0.508 nan 8.370 nan 0.000 0.453 108 D N 0.076 120.574 120.400 0.164 0.000 2.158 108 D HA -0.206 4.433 4.640 -0.002 0.000 0.197 108 D C 1.946 178.290 176.300 0.073 0.000 0.995 108 D CA 0.684 54.745 54.000 0.102 0.000 0.846 108 D CB -0.576 40.264 40.800 0.067 0.000 0.941 108 D HN 0.338 nan 8.370 nan 0.000 0.456 109 Y N -0.249 120.030 120.300 -0.036 0.000 2.139 109 Y HA -0.284 4.265 4.550 -0.002 0.000 0.282 109 Y C 1.915 177.606 175.900 -0.349 0.000 1.179 109 Y CA 1.869 59.831 58.100 -0.230 0.000 1.161 109 Y CB -0.400 37.885 38.460 -0.292 0.000 0.970 109 Y HN 0.000 nan 8.280 nan 0.000 0.511 110 W N -0.663 120.710 121.300 0.121 0.000 2.640 110 W HA 0.083 4.742 4.660 -0.002 0.000 0.268 110 W C 1.948 178.451 176.519 -0.026 0.000 1.263 110 W CA 0.366 57.727 57.345 0.026 0.000 1.344 110 W CB -0.341 29.127 29.460 0.013 0.000 1.093 110 W HN -0.063 nan 8.180 nan 0.000 0.603 111 L N 0.685 122.015 121.223 0.178 0.000 2.362 111 L HA -0.135 4.203 4.340 -0.002 0.000 0.219 111 L C 2.139 179.021 176.870 0.019 0.000 1.134 111 L CA 1.450 56.347 54.840 0.095 0.000 0.807 111 L CB -0.660 41.447 42.059 0.080 0.000 0.927 111 L HN 0.019 nan 8.230 nan 0.000 0.447 112 S N -1.356 114.315 115.700 -0.050 0.000 2.540 112 S HA 0.139 4.607 4.470 -0.002 0.000 0.218 112 S C 0.988 175.497 174.600 -0.151 0.000 0.977 112 S CA -0.492 57.643 58.200 -0.108 0.000 0.918 112 S CB 0.194 63.299 63.200 -0.158 0.000 0.806 112 S HN 0.341 nan 8.310 nan 0.000 0.496 113 R N 1.770 122.189 120.500 -0.135 0.000 2.835 113 R HA 0.297 4.636 4.340 -0.002 0.000 0.290 113 R C -2.135 174.168 176.300 0.005 0.000 1.410 113 R CA -1.498 54.522 56.100 -0.133 0.000 1.590 113 R CB 0.913 31.033 30.300 -0.299 0.000 1.288 113 R HN 0.283 nan 8.270 nan 0.000 0.637 114 P HA -0.176 nan 4.420 nan 0.000 0.218 114 P C 0.919 178.245 177.300 0.043 0.000 1.149 114 P CA 0.919 64.044 63.100 0.043 0.000 0.817 114 P CB 0.325 32.038 31.700 0.022 0.000 0.785 115 R N -0.125 120.387 120.500 0.019 0.000 2.237 115 R HA 0.031 4.370 4.340 -0.002 0.000 0.219 115 R C 1.067 177.393 176.300 0.043 0.000 1.080 115 R CA 0.289 56.401 56.100 0.020 0.000 0.995 115 R CB -0.606 29.694 30.300 -0.001 0.000 0.875 115 R HN 0.163 nan 8.270 nan 0.000 0.462 116 L N 1.048 122.315 121.223 0.073 0.000 2.289 116 L HA 0.351 4.690 4.340 -0.002 0.000 0.285 116 L C 0.458 177.445 176.870 0.194 0.000 1.049 116 L CA -0.687 54.233 54.840 0.134 0.000 0.804 116 L CB 0.899 43.048 42.059 0.151 0.000 1.195 116 L HN 0.157 nan 8.230 nan 0.000 0.428 117 T N 0.623 115.268 114.554 0.151 0.000 2.749 117 T HA 0.431 4.780 4.350 -0.002 0.000 0.295 117 T C -0.024 174.737 174.700 0.103 0.000 0.936 117 T CA -0.382 61.779 62.100 0.102 0.000 1.060 117 T CB 0.552 69.454 68.868 0.057 0.000 0.904 117 T HN 0.917 nan 8.240 nan 0.000 0.500 118 Q N 3.758 123.546 119.800 -0.020 0.000 2.294 118 Q HA 0.234 4.573 4.340 -0.002 0.000 0.257 118 Q C -0.175 175.703 176.000 -0.204 0.000 0.955 118 Q CA -0.404 55.227 55.803 -0.287 0.000 0.936 118 Q CB 0.550 28.884 28.738 -0.674 0.000 1.188 118 Q HN 0.804 nan 8.270 nan 0.000 0.420 119 N N 0.000 118.607 118.700 -0.156 0.000 1.763 119 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 119 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 119 N CB 0.000 38.466 38.487 -0.034 0.000 1.341 119 N HN 0.000 nan 8.380 nan 0.000 0.667