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 1h2p_1_P DATA FIRST_RESID 5 DATA SEQUENCE KScPNPGQIR NGQIDVPGGI LFGATISFSc NTGYKLFGST SSFcLISGSS DATA SEQUENCE VQWSDPLPEc REIYcPAPPQ IDNGIIQGER DHYGYRQSVT YAcNKGFTMI DATA SEQUENCE GEHSIYcTVN NDEGEWSGPP PEcRG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.581 176.600 -0.032 0.000 0.988 5 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 5 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 6 S N 0.357 116.016 115.700 -0.069 0.000 2.677 6 S HA 0.534 5.004 4.470 -0.000 0.000 0.283 6 S C -0.236 174.283 174.600 -0.134 0.000 1.159 6 S CA -0.570 57.581 58.200 -0.081 0.000 1.001 6 S CB 0.695 63.872 63.200 -0.039 0.000 1.032 6 S HN 0.413 nan 8.310 nan 0.000 0.487 7 c N 4.859 123.316 118.600 -0.238 0.000 2.705 7 c HA 0.467 5.036 4.570 -0.000 0.000 0.365 7 c C -2.017 172.046 174.090 -0.045 0.000 1.353 7 c CA -0.753 55.360 56.329 -0.360 0.000 2.339 7 c CB -0.305 41.589 42.510 -1.027 0.000 2.576 7 c HN 0.664 nan 8.230 nan 0.000 0.716 8 P HA 0.163 nan 4.420 nan 0.000 0.278 8 P C -0.806 176.739 177.300 0.408 0.000 1.238 8 P CA -0.147 63.097 63.100 0.240 0.000 0.794 8 P CB 0.303 32.163 31.700 0.266 0.000 0.955 9 N N 3.923 122.761 118.700 0.230 0.000 2.292 9 N HA -0.064 4.676 4.740 -0.000 0.000 0.258 9 N C -1.366 174.248 175.510 0.173 0.000 1.261 9 N CA -0.525 52.638 53.050 0.188 0.000 0.845 9 N CB -0.176 38.369 38.487 0.098 0.000 1.064 9 N HN 0.248 nan 8.380 nan 0.000 0.471 10 P HA -0.049 nan 4.420 nan 0.000 0.214 10 P C 0.173 177.393 177.300 -0.134 0.000 1.172 10 P CA 2.026 65.011 63.100 -0.192 0.000 0.925 10 P CB -0.336 31.246 31.700 -0.198 0.000 0.793 11 G N -2.078 106.684 108.800 -0.065 0.000 2.373 11 G HA2 0.015 3.975 3.960 -0.000 0.000 0.634 11 G HA3 0.015 3.975 3.960 -0.000 0.000 0.634 11 G C -1.616 173.246 174.900 -0.063 0.000 1.267 11 G CA -0.332 44.733 45.100 -0.058 0.000 1.008 11 G HN 0.507 nan 8.290 nan 0.000 0.497 12 Q N -0.859 118.902 119.800 -0.066 0.000 2.309 12 Q HA 0.755 5.094 4.340 -0.000 0.000 0.264 12 Q C -0.738 175.206 176.000 -0.093 0.000 1.008 12 Q CA -1.045 54.718 55.803 -0.066 0.000 0.853 12 Q CB 1.564 30.271 28.738 -0.052 0.000 1.314 12 Q HN 0.624 nan 8.270 nan 0.000 0.448 13 I N 3.092 123.605 120.570 -0.095 0.000 2.330 13 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 13 I C 0.310 176.357 176.117 -0.116 0.000 1.001 13 I CA -0.521 60.707 61.300 -0.120 0.000 1.193 13 I CB 1.319 39.249 38.000 -0.116 0.000 1.345 13 I HN 0.855 nan 8.210 nan 0.000 0.461 14 R N 4.329 124.758 120.500 -0.119 0.000 2.421 14 R HA 0.137 4.477 4.340 -0.000 0.000 0.305 14 R C 0.596 176.765 176.300 -0.219 0.000 1.039 14 R CA 0.358 56.377 56.100 -0.134 0.000 1.003 14 R CB -1.056 29.182 30.300 -0.103 0.000 0.959 14 R HN 0.918 nan 8.270 nan 0.000 0.427 15 N N -0.766 117.765 118.700 -0.282 0.000 2.776 15 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 15 N C 0.375 175.665 175.510 -0.366 0.000 1.112 15 N CA 0.951 53.699 53.050 -0.505 0.000 0.733 15 N CB -0.717 37.127 38.487 -1.070 0.000 1.097 15 N HN 1.098 nan 8.380 nan 0.000 0.558 16 G N -0.626 108.055 108.800 -0.199 0.000 2.766 16 G HA2 0.686 4.646 3.960 -0.000 0.000 0.288 16 G HA3 0.686 4.646 3.960 -0.000 0.000 0.288 16 G C -1.612 173.249 174.900 -0.065 0.000 1.408 16 G CA -0.277 44.755 45.100 -0.113 0.000 0.852 16 G HN 0.028 nan 8.290 nan 0.000 0.487 17 Q N -0.761 119.027 119.800 -0.020 0.000 2.331 17 Q HA 0.656 4.996 4.340 -0.000 0.000 0.272 17 Q C -1.171 174.854 176.000 0.043 0.000 1.062 17 Q CA -0.461 55.340 55.803 -0.003 0.000 0.806 17 Q CB 2.153 30.884 28.738 -0.013 0.000 1.312 17 Q HN 0.469 nan 8.270 nan 0.000 0.431 18 I N 2.984 123.575 120.570 0.035 0.000 2.362 18 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 18 I C -0.778 175.322 176.117 -0.027 0.000 0.994 18 I CA -0.675 60.655 61.300 0.050 0.000 1.158 18 I CB 1.539 39.574 38.000 0.058 0.000 1.315 18 I HN 0.463 nan 8.210 nan 0.000 0.451 19 D N 6.560 126.915 120.400 -0.076 0.000 2.192 19 D HA 0.330 4.970 4.640 -0.000 0.000 0.246 19 D C -0.531 175.717 176.300 -0.087 0.000 1.042 19 D CA -0.260 53.698 54.000 -0.070 0.000 0.847 19 D CB 3.100 43.857 40.800 -0.072 0.000 1.186 19 D HN 0.098 nan 8.370 nan 0.000 0.461 20 V N 3.713 123.599 119.914 -0.047 0.000 2.276 20 V HA 0.143 4.263 4.120 -0.000 0.000 0.268 20 V C -1.339 174.749 176.094 -0.010 0.000 1.032 20 V CA -1.098 61.188 62.300 -0.024 0.000 0.810 20 V CB 0.980 32.809 31.823 0.010 0.000 1.060 20 V HN 0.449 nan 8.190 nan 0.000 0.446 21 P HA 0.015 nan 4.420 nan 0.000 0.234 21 P C 0.782 178.082 177.300 0.001 0.000 1.162 21 P CA 1.138 64.231 63.100 -0.012 0.000 0.759 21 P CB 0.218 31.906 31.700 -0.021 0.000 0.813 22 G N -1.429 107.379 108.800 0.013 0.000 3.541 22 G HA2 0.410 4.370 3.960 -0.000 0.000 0.236 22 G HA3 0.410 4.370 3.960 -0.000 0.000 0.236 22 G C 0.048 174.965 174.900 0.028 0.000 3.926 22 G CA 0.072 45.182 45.100 0.017 0.000 0.465 22 G HN 0.465 nan 8.290 nan 0.000 0.274 23 G N 0.450 109.274 108.800 0.039 0.000 2.828 23 G HA2 0.209 4.169 3.960 -0.000 0.000 0.463 23 G HA3 0.209 4.169 3.960 -0.000 0.000 0.463 23 G C 0.483 175.441 174.900 0.096 0.000 1.394 23 G CA 0.143 45.274 45.100 0.053 0.000 0.862 23 G HN 1.710 nan 8.290 nan 0.000 0.540 24 I N -1.706 118.925 120.570 0.101 0.000 3.966 24 I HA 0.457 4.627 4.170 -0.000 0.000 0.324 24 I C 0.714 176.787 176.117 -0.074 0.000 1.517 24 I CA -0.227 61.166 61.300 0.155 0.000 1.117 24 I CB -1.022 37.201 38.000 0.371 0.000 1.190 24 I HN 0.471 nan 8.210 nan 0.000 0.466 25 L N 0.463 121.646 121.223 -0.067 0.000 2.479 25 L HA 0.300 4.640 4.340 -0.000 0.000 0.248 25 L C 0.378 177.151 176.870 -0.162 0.000 1.205 25 L CA -0.715 54.070 54.840 -0.092 0.000 0.817 25 L CB 0.007 42.052 42.059 -0.024 0.000 1.162 25 L HN 0.056 nan 8.230 nan 0.000 0.486 26 F N 1.278 121.094 119.950 -0.225 0.000 2.580 26 F HA 0.247 4.773 4.527 -0.000 0.000 0.398 26 F C 1.014 176.701 175.800 -0.188 0.000 1.023 26 F CA 1.204 59.043 58.000 -0.268 0.000 1.188 26 F CB -0.126 38.766 39.000 -0.180 0.000 1.005 26 F HN 0.597 nan 8.300 nan 0.000 0.546 27 G N 3.382 111.460 108.800 -1.203 0.000 2.278 27 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.210 27 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.210 27 G C 0.262 175.071 174.900 -0.152 0.000 1.000 27 G CA -0.133 44.552 45.100 -0.692 0.000 0.635 27 G HN 1.336 nan 8.290 nan 0.000 0.495 28 A N 0.253 122.952 122.820 -0.202 0.000 2.386 28 A HA 0.680 5.000 4.320 -0.000 0.000 0.248 28 A C 0.403 178.096 177.584 0.182 0.000 1.082 28 A CA 1.346 53.391 52.037 0.012 0.000 0.789 28 A CB 0.423 19.446 19.000 0.039 0.000 1.025 28 A HN 0.908 nan 8.150 nan 0.000 0.490 29 T N 3.085 117.763 114.554 0.207 0.000 2.881 29 T HA 0.497 4.846 4.350 -0.000 0.000 0.291 29 T C -0.271 174.470 174.700 0.068 0.000 0.990 29 T CA -0.312 61.921 62.100 0.222 0.000 0.976 29 T CB 0.811 69.769 68.868 0.151 0.000 0.970 29 T HN 0.677 nan 8.240 nan 0.000 0.438 30 I N 0.175 120.728 120.570 -0.030 0.000 2.525 30 I HA 0.771 4.941 4.170 -0.000 0.000 0.301 30 I C -0.202 175.569 176.117 -0.577 0.000 0.992 30 I CA -1.111 60.034 61.300 -0.257 0.000 1.162 30 I CB 1.101 38.901 38.000 -0.333 0.000 1.332 30 I HN 0.374 nan 8.210 nan 0.000 0.458 31 S N 4.395 119.772 115.700 -0.537 0.000 2.593 31 S HA 0.792 5.262 4.470 -0.000 0.000 0.297 31 S C -0.795 173.395 174.600 -0.683 0.000 1.112 31 S CA -0.248 57.574 58.200 -0.629 0.000 1.043 31 S CB 1.066 64.098 63.200 -0.280 0.000 1.054 31 S HN 0.426 nan 8.310 nan 0.000 0.516 32 F N 1.407 121.316 119.950 -0.069 0.000 2.508 32 F HA 0.727 5.254 4.527 -0.000 0.000 0.325 32 F C 0.717 176.478 175.800 -0.066 0.000 1.090 32 F CA -0.818 57.137 58.000 -0.076 0.000 0.945 32 F CB 1.714 40.667 39.000 -0.077 0.000 1.156 32 F HN 0.617 nan 8.300 nan 0.000 0.463 33 S N 0.040 115.815 115.700 0.126 0.000 2.625 33 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 33 S C -1.640 172.969 174.600 0.014 0.000 1.161 33 S CA -0.860 57.364 58.200 0.039 0.000 0.820 33 S CB 1.569 64.770 63.200 0.002 0.000 1.137 33 S HN 0.664 nan 8.310 nan 0.000 0.470 34 c N 1.421 120.017 118.600 -0.007 0.000 2.563 34 c HA 0.580 5.150 4.570 -0.000 0.000 0.314 34 c C 0.660 174.744 174.090 -0.009 0.000 1.199 34 c CA -0.828 55.488 56.329 -0.021 0.000 1.564 34 c CB 0.661 43.182 42.510 0.018 0.000 2.173 34 c HN 1.037 nan 8.230 nan 0.000 0.485 35 N N 0.646 119.321 118.700 -0.042 0.000 2.267 35 N HA 0.116 4.856 4.740 -0.000 0.000 0.226 35 N C -0.102 175.476 175.510 0.114 0.000 1.314 35 N CA 0.078 53.135 53.050 0.011 0.000 0.887 35 N CB 0.315 38.777 38.487 -0.043 0.000 1.120 35 N HN 0.647 nan 8.380 nan 0.000 0.440 36 T N 0.385 114.980 114.554 0.068 0.000 2.928 36 T HA 0.272 4.622 4.350 -0.000 0.000 0.305 36 T C 1.272 175.959 174.700 -0.022 0.000 1.035 36 T CA 0.685 62.754 62.100 -0.051 0.000 1.145 36 T CB 0.489 69.254 68.868 -0.172 0.000 0.963 36 T HN 0.814 nan 8.240 nan 0.000 0.545 37 G N 1.653 110.311 108.800 -0.237 0.000 2.132 37 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.228 37 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.228 37 G C -0.374 174.201 174.900 -0.541 0.000 1.000 37 G CA -0.362 44.522 45.100 -0.359 0.000 0.693 37 G HN 0.721 nan 8.290 nan 0.000 0.515 38 Y N -0.478 119.743 120.300 -0.131 0.000 2.482 38 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 38 Y C 0.133 175.987 175.900 -0.078 0.000 1.091 38 Y CA -1.102 56.946 58.100 -0.088 0.000 1.027 38 Y CB 1.642 40.065 38.460 -0.062 0.000 1.306 38 Y HN 0.286 nan 8.280 nan 0.000 0.446 39 K N 2.138 122.598 120.400 0.100 0.000 2.208 39 K HA 0.791 5.111 4.320 -0.000 0.000 0.247 39 K C -1.459 175.097 176.600 -0.073 0.000 0.953 39 K CA -1.016 55.236 56.287 -0.057 0.000 0.837 39 K CB 2.547 34.937 32.500 -0.184 0.000 1.131 39 K HN 0.537 nan 8.250 nan 0.000 0.431 40 L N 1.567 122.649 121.223 -0.235 0.000 2.375 40 L HA 0.472 4.812 4.340 -0.000 0.000 0.271 40 L C -1.471 175.146 176.870 -0.422 0.000 1.107 40 L CA -0.158 54.588 54.840 -0.158 0.000 0.806 40 L CB 0.439 42.445 42.059 -0.088 0.000 1.146 40 L HN 0.630 nan 8.230 nan 0.000 0.447 41 F N 3.889 123.829 119.950 -0.016 0.000 2.745 41 F HA 0.697 5.224 4.527 -0.000 0.000 0.343 41 F C 0.485 176.268 175.800 -0.028 0.000 1.196 41 F CA 0.186 58.176 58.000 -0.017 0.000 1.021 41 F CB 1.499 40.488 39.000 -0.019 0.000 1.297 41 F HN 0.711 nan 8.300 nan 0.000 0.486 42 G N 0.761 109.621 108.800 0.101 0.000 2.260 42 G HA2 0.080 4.040 3.960 -0.000 0.000 0.250 42 G HA3 0.080 4.040 3.960 -0.000 0.000 0.250 42 G C -1.088 173.845 174.900 0.054 0.000 1.340 42 G CA -1.055 44.079 45.100 0.057 0.000 1.056 42 G HN 0.445 nan 8.290 nan 0.000 0.471 43 S N 0.120 115.856 115.700 0.060 0.000 2.568 43 S HA 0.417 4.887 4.470 -0.000 0.000 0.282 43 S C 1.701 176.471 174.600 0.283 0.000 1.338 43 S CA 0.825 59.124 58.200 0.165 0.000 1.045 43 S CB 1.285 64.628 63.200 0.238 0.000 0.873 43 S HN 1.522 nan 8.310 nan 0.000 0.516 44 T N -1.352 113.339 114.554 0.229 0.000 3.022 44 T HA 0.300 4.650 4.350 -0.000 0.000 0.250 44 T C 0.567 175.299 174.700 0.055 0.000 1.060 44 T CA 0.062 62.265 62.100 0.171 0.000 1.013 44 T CB 0.207 69.102 68.868 0.045 0.000 0.982 44 T HN 0.391 nan 8.240 nan 0.000 0.508 45 S N -0.475 115.258 115.700 0.057 0.000 2.596 45 S HA 0.686 5.156 4.470 -0.000 0.000 0.270 45 S C -1.733 172.889 174.600 0.036 0.000 1.155 45 S CA -0.521 57.550 58.200 -0.216 0.000 0.827 45 S CB 1.921 65.057 63.200 -0.106 0.000 1.130 45 S HN 0.346 nan 8.310 nan 0.000 0.467 46 S N 1.196 116.875 115.700 -0.035 0.000 2.541 46 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 46 S C -1.974 172.872 174.600 0.409 0.000 1.133 46 S CA -0.498 57.862 58.200 0.267 0.000 0.876 46 S CB 1.146 64.551 63.200 0.343 0.000 1.105 46 S HN 0.661 nan 8.310 nan 0.000 0.470 47 F N 3.390 123.536 119.950 0.327 0.000 2.520 47 F HA 0.612 5.138 4.527 -0.000 0.000 0.322 47 F C -0.275 175.628 175.800 0.172 0.000 1.103 47 F CA -1.107 57.029 58.000 0.226 0.000 0.926 47 F CB 1.324 40.371 39.000 0.078 0.000 1.154 47 F HN 0.652 nan 8.300 nan 0.000 0.453 48 c N 9.362 127.418 118.600 -0.908 0.000 2.345 48 c HA 0.602 5.172 4.570 -0.000 0.000 0.349 48 c C -0.098 173.211 174.090 -1.303 0.000 1.130 48 c CA -0.686 54.963 56.329 -1.132 0.000 1.574 48 c CB -2.629 39.220 42.510 -1.102 0.000 2.108 48 c HN 0.716 nan 8.230 nan 0.000 0.516 49 L N 4.307 125.120 121.223 -0.683 0.000 2.492 49 L HA 0.709 5.049 4.340 -0.000 0.000 0.263 49 L C -0.053 176.853 176.870 0.060 0.000 1.062 49 L CA -0.551 54.206 54.840 -0.138 0.000 0.817 49 L CB 0.583 42.783 42.059 0.235 0.000 1.441 49 L HN 0.436 nan 8.230 nan 0.000 0.493 50 I N 0.790 121.442 120.570 0.136 0.000 2.859 50 I HA 0.290 4.460 4.170 -0.000 0.000 0.296 50 I C 0.051 176.160 176.117 -0.012 0.000 1.300 50 I CA 0.054 61.325 61.300 -0.048 0.000 1.020 50 I CB 0.358 38.184 38.000 -0.290 0.000 1.823 50 I HN 0.768 nan 8.210 nan 0.000 0.599 51 S N 3.000 118.707 115.700 0.012 0.000 2.552 51 S HA 0.359 4.829 4.470 -0.000 0.000 0.289 51 S C 1.299 175.897 174.600 -0.003 0.000 1.304 51 S CA 1.165 59.379 58.200 0.024 0.000 1.063 51 S CB 0.519 63.740 63.200 0.034 0.000 0.848 51 S HN 0.971 nan 8.310 nan 0.000 0.499 52 G N 3.708 112.509 108.800 0.002 0.000 3.434 52 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.343 52 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.343 52 G C 0.573 175.456 174.900 -0.028 0.000 1.240 52 G CA 0.779 45.873 45.100 -0.009 0.000 0.996 52 G HN 1.938 nan 8.290 nan 0.000 0.650 53 S N -0.812 114.865 115.700 -0.039 0.000 2.968 53 S HA 0.718 5.188 4.470 -0.000 0.000 0.243 53 S C 0.044 174.603 174.600 -0.068 0.000 0.799 53 S CA 1.314 59.479 58.200 -0.059 0.000 1.101 53 S CB -0.105 nan 63.200 nan 0.000 1.313 53 S HN 2.185 nan 8.310 nan 0.000 0.521 54 S N -0.456 115.204 115.700 -0.067 0.000 2.595 54 S HA 0.875 5.345 4.470 -0.000 0.000 0.281 54 S C -0.829 173.716 174.600 -0.092 0.000 1.117 54 S CA -0.815 57.342 58.200 -0.071 0.000 0.873 54 S CB 1.662 64.834 63.200 -0.047 0.000 1.108 54 S HN 0.418 nan 8.310 nan 0.000 0.477 55 V N 3.073 122.923 119.914 -0.107 0.000 2.370 55 V HA 0.639 4.759 4.120 -0.000 0.000 0.283 55 V C -0.071 175.915 176.094 -0.180 0.000 1.023 55 V CA -0.166 62.049 62.300 -0.142 0.000 0.857 55 V CB 0.441 32.178 31.823 -0.144 0.000 0.985 55 V HN 1.014 nan 8.190 nan 0.000 0.443 56 Q N 3.421 123.083 119.800 -0.230 0.000 2.685 56 Q HA 0.406 4.746 4.340 -0.000 0.000 0.301 56 Q C -1.670 174.122 176.000 -0.347 0.000 0.924 56 Q CA -1.071 54.574 55.803 -0.263 0.000 0.755 56 Q CB 1.332 30.030 28.738 -0.067 0.000 1.470 56 Q HN 0.472 nan 8.270 nan 0.000 0.434 57 W N 1.151 122.452 121.300 0.001 0.000 2.184 57 W HA 0.233 4.893 4.660 -0.000 0.000 0.338 57 W C 1.677 178.231 176.519 0.058 0.000 1.257 57 W CA 0.554 57.910 57.345 0.019 0.000 1.243 57 W CB 1.150 30.645 29.460 0.058 0.000 1.122 57 W HN 0.890 nan 8.180 nan 0.000 0.585 58 S N -0.567 115.363 115.700 0.384 0.000 2.406 58 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 58 S C -0.100 174.654 174.600 0.257 0.000 1.030 58 S CA 0.572 58.950 58.200 0.297 0.000 0.958 58 S CB -0.110 63.304 63.200 0.356 0.000 0.811 58 S HN 0.485 nan 8.310 nan 0.000 0.489 59 D N 1.908 122.485 120.400 0.295 0.000 2.527 59 D HA 0.559 5.199 4.640 -0.000 0.000 0.233 59 D C -2.820 173.573 176.300 0.155 0.000 1.063 59 D CA -1.618 52.510 54.000 0.213 0.000 0.880 59 D CB 1.950 42.888 40.800 0.229 0.000 1.457 59 D HN 0.137 nan 8.370 nan 0.000 0.475 60 P HA 0.214 nan 4.420 nan 0.000 0.281 60 P C -0.642 176.524 177.300 -0.224 0.000 1.249 60 P CA -0.679 62.395 63.100 -0.043 0.000 0.810 60 P CB 0.804 32.489 31.700 -0.024 0.000 1.008 61 L N 4.029 125.031 121.223 -0.368 0.000 2.506 61 L HA 0.180 4.520 4.340 -0.000 0.000 0.281 61 L C -1.324 175.266 176.870 -0.466 0.000 1.228 61 L CA -0.704 53.719 54.840 -0.695 0.000 0.850 61 L CB -1.103 40.651 42.059 -0.509 0.000 1.110 61 L HN 0.426 nan 8.230 nan 0.000 0.496 62 P HA 0.262 nan 4.420 nan 0.000 0.297 62 P C -1.356 175.857 177.300 -0.146 0.000 1.307 62 P CA -0.646 62.316 63.100 -0.229 0.000 0.773 62 P CB 1.153 32.748 31.700 -0.174 0.000 1.265 63 E N -1.099 119.086 120.200 -0.025 0.000 2.299 63 E HA 0.512 4.861 4.350 -0.000 0.000 0.265 63 E C -1.536 175.120 176.600 0.094 0.000 0.911 63 E CA -0.865 55.538 56.400 0.004 0.000 0.789 63 E CB 1.389 31.092 29.700 0.006 0.000 1.246 63 E HN 0.297 nan 8.360 nan 0.000 0.427 64 c N 2.412 121.057 118.600 0.074 0.000 2.356 64 c HA 0.490 5.060 4.570 -0.000 0.000 0.324 64 c C -0.221 174.010 174.090 0.235 0.000 1.167 64 c CA -0.773 55.643 56.329 0.145 0.000 1.420 64 c CB -0.326 42.174 42.510 -0.018 0.000 2.036 64 c HN 0.595 nan 8.230 nan 0.000 0.435 65 R N 1.514 122.200 120.500 0.309 0.000 2.404 65 R HA 0.373 4.713 4.340 -0.000 0.000 0.291 65 R C -0.045 176.308 176.300 0.089 0.000 1.025 65 R CA -0.409 55.789 56.100 0.164 0.000 0.991 65 R CB 1.354 31.643 30.300 -0.018 0.000 1.053 65 R HN 0.675 nan 8.270 nan 0.000 0.479 66 E N 2.175 122.277 120.200 -0.164 0.000 2.417 66 E HA -0.018 4.332 4.350 -0.000 0.000 0.261 66 E C -0.246 175.858 176.600 -0.826 0.000 1.000 66 E CA 0.154 56.093 56.400 -0.768 0.000 0.919 66 E CB 0.561 29.677 29.700 -0.973 0.000 0.955 66 E HN 0.323 nan 8.360 nan 0.000 0.455 67 I N 4.812 124.974 120.570 -0.680 0.000 2.396 67 I HA 0.025 4.195 4.170 -0.000 0.000 0.289 67 I C -0.559 175.317 176.117 -0.401 0.000 1.056 67 I CA 0.023 61.084 61.300 -0.399 0.000 1.365 67 I CB 0.124 37.954 38.000 -0.283 0.000 1.407 67 I HN 0.391 nan 8.210 nan 0.000 0.509 68 Y N 4.973 125.211 120.300 -0.105 0.000 2.409 68 Y HA 0.343 4.893 4.550 -0.000 0.000 0.339 68 Y C 0.474 176.317 175.900 -0.095 0.000 1.033 68 Y CA -0.841 57.216 58.100 -0.072 0.000 1.094 68 Y CB 1.317 39.769 38.460 -0.014 0.000 1.210 68 Y HN 0.492 nan 8.280 nan 0.000 0.456 69 c N 5.341 123.955 118.600 0.024 0.000 2.580 69 c HA 0.349 4.919 4.570 -0.000 0.000 0.371 69 c C -1.474 172.656 174.090 0.066 0.000 1.308 69 c CA -0.830 55.364 56.329 -0.224 0.000 2.428 69 c CB 0.097 42.017 42.510 -0.984 0.000 2.529 69 c HN 0.618 nan 8.230 nan 0.000 0.657 70 P HA 0.263 nan 4.420 nan 0.000 0.279 70 P C -1.091 176.456 177.300 0.411 0.000 1.282 70 P CA -0.084 63.163 63.100 0.244 0.000 0.788 70 P CB 0.418 32.249 31.700 0.218 0.000 1.139 71 A N 1.282 124.279 122.820 0.294 0.000 2.520 71 A HA 0.302 4.621 4.320 -0.000 0.000 0.245 71 A C -1.767 175.927 177.584 0.184 0.000 1.072 71 A CA -0.970 51.225 52.037 0.263 0.000 0.761 71 A CB -1.411 17.678 19.000 0.149 0.000 1.004 71 A HN 0.417 nan 8.150 nan 0.000 0.499 72 P HA 0.175 nan 4.420 nan 0.000 0.271 72 P C -2.384 174.793 177.300 -0.205 0.000 1.216 72 P CA -0.847 61.992 63.100 -0.434 0.000 0.771 72 P CB -0.010 31.170 31.700 -0.867 0.000 0.864 73 P HA 0.001 nan 4.420 nan 0.000 0.271 73 P C -0.319 176.992 177.300 0.018 0.000 1.233 73 P CA 0.327 63.396 63.100 -0.051 0.000 0.795 73 P CB 0.548 32.208 31.700 -0.067 0.000 0.936 74 Q N 0.318 120.131 119.800 0.021 0.000 2.342 74 Q HA 0.548 4.887 4.340 -0.000 0.000 0.267 74 Q C -0.041 175.983 176.000 0.039 0.000 1.038 74 Q CA -0.756 55.072 55.803 0.042 0.000 0.832 74 Q CB 2.191 30.925 28.738 -0.006 0.000 1.323 74 Q HN 0.500 nan 8.270 nan 0.000 0.448 75 I N -1.427 119.184 120.570 0.067 0.000 2.433 75 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 75 I C -0.429 175.660 176.117 -0.047 0.000 1.001 75 I CA -0.978 60.317 61.300 -0.007 0.000 1.119 75 I CB 1.575 39.558 38.000 -0.029 0.000 1.289 75 I HN 0.188 nan 8.210 nan 0.000 0.438 76 D N 5.069 125.424 120.400 -0.075 0.000 2.423 76 D HA 0.026 4.666 4.640 -0.000 0.000 0.238 76 D C 0.450 176.624 176.300 -0.210 0.000 1.142 76 D CA 0.702 54.631 54.000 -0.118 0.000 0.884 76 D CB 0.285 41.030 40.800 -0.093 0.000 1.199 76 D HN 0.724 nan 8.370 nan 0.000 0.438 77 N N 0.134 118.631 118.700 -0.338 0.000 2.725 77 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 77 N C 0.155 175.420 175.510 -0.409 0.000 1.103 77 N CA 1.417 54.071 53.050 -0.660 0.000 0.707 77 N CB -1.085 36.645 38.487 -1.261 0.000 1.043 77 N HN 0.635 nan 8.380 nan 0.000 0.553 78 G N -1.069 107.608 108.800 -0.204 0.000 2.601 78 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 78 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 78 G C -0.990 173.886 174.900 -0.040 0.000 1.456 78 G CA -0.443 44.605 45.100 -0.086 0.000 0.804 78 G HN 0.264 nan 8.290 nan 0.000 0.499 79 I N -2.343 118.217 120.570 -0.016 0.000 3.279 79 I HA 0.707 4.877 4.170 -0.000 0.000 0.315 79 I C -0.724 175.319 176.117 -0.123 0.000 1.187 79 I CA -1.903 59.365 61.300 -0.053 0.000 0.953 79 I CB 1.672 39.634 38.000 -0.063 0.000 1.279 79 I HN 0.455 nan 8.210 nan 0.000 0.465 80 I N 2.317 122.757 120.570 -0.216 0.000 2.291 80 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 80 I C -0.078 175.933 176.117 -0.178 0.000 1.050 80 I CA -0.362 60.728 61.300 -0.350 0.000 1.245 80 I CB 0.734 38.495 38.000 -0.398 0.000 1.405 80 I HN 0.565 nan 8.210 nan 0.000 0.478 81 Q N 6.147 125.866 119.800 -0.134 0.000 2.426 81 Q HA 0.107 4.447 4.340 -0.000 0.000 0.253 81 Q C 0.812 176.783 176.000 -0.048 0.000 1.313 81 Q CA 0.103 55.869 55.803 -0.063 0.000 0.902 81 Q CB -0.111 28.609 28.738 -0.030 0.000 1.563 81 Q HN 0.940 nan 8.270 nan 0.000 0.517 82 G N 2.320 111.092 108.800 -0.046 0.000 2.587 82 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.274 82 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.274 82 G C -0.332 174.562 174.900 -0.011 0.000 1.046 82 G CA -0.134 44.949 45.100 -0.029 0.000 1.308 82 G HN 0.639 nan 8.290 nan 0.000 0.529 83 E N 0.418 120.610 120.200 -0.014 0.000 2.390 83 E HA 0.475 4.825 4.350 -0.000 0.000 0.261 83 E C 0.890 177.499 176.600 0.016 0.000 1.076 83 E CA -0.415 56.022 56.400 0.062 0.000 0.905 83 E CB 0.587 30.303 29.700 0.027 0.000 0.984 83 E HN 0.569 nan 8.360 nan 0.000 0.427 84 R N 1.127 121.614 120.500 -0.021 0.000 2.758 84 R HA 0.247 4.587 4.340 -0.000 0.000 0.265 84 R C 0.878 176.950 176.300 -0.379 0.000 1.016 84 R CA 0.438 56.306 56.100 -0.387 0.000 1.040 84 R CB 0.943 30.734 30.300 -0.849 0.000 1.152 84 R HN 0.771 nan 8.270 nan 0.000 0.503 85 D N 1.025 121.165 120.400 -0.433 0.000 2.097 85 D HA -0.092 4.547 4.640 -0.000 0.000 0.195 85 D C 0.318 176.166 176.300 -0.753 0.000 0.989 85 D CA 1.474 55.122 54.000 -0.587 0.000 0.827 85 D CB -0.226 40.129 40.800 -0.741 0.000 0.966 85 D HN 0.407 nan 8.370 nan 0.000 0.456 86 H N -2.495 116.343 119.070 -0.386 0.000 2.851 86 H HA 0.536 5.091 4.556 -0.000 0.000 0.372 86 H C -1.830 173.286 175.328 -0.354 0.000 1.158 86 H CA -0.880 54.870 56.048 -0.496 0.000 1.159 86 H CB 1.206 30.400 29.762 -0.946 0.000 1.757 86 H HN 0.320 nan 8.280 nan 0.000 0.546 87 Y N 0.241 120.631 120.300 0.149 0.000 2.328 87 Y HA 0.493 5.043 4.550 -0.000 0.000 0.336 87 Y C 0.848 176.901 175.900 0.254 0.000 0.960 87 Y CA -0.581 57.654 58.100 0.224 0.000 1.134 87 Y CB 2.070 40.689 38.460 0.265 0.000 1.166 87 Y HN 0.793 nan 8.280 nan 0.000 0.464 88 G N 1.218 110.211 108.800 0.322 0.000 2.552 88 G HA2 0.242 4.202 3.960 -0.000 0.000 0.324 88 G HA3 0.242 4.202 3.960 -0.000 0.000 0.324 88 G C -1.505 173.409 174.900 0.023 0.000 1.217 88 G CA -0.709 44.460 45.100 0.115 0.000 0.989 88 G HN 0.528 nan 8.290 nan 0.000 0.490 89 Y N 0.377 120.570 120.300 -0.179 0.000 2.987 89 Y HA -0.078 4.471 4.550 -0.000 0.000 0.339 89 Y C 1.903 177.744 175.900 -0.099 0.000 1.272 89 Y CA 1.358 59.345 58.100 -0.188 0.000 1.562 89 Y CB 0.239 38.586 38.460 -0.189 0.000 1.253 89 Y HN 0.902 nan 8.280 nan 0.000 0.604 90 R N 0.033 120.069 120.500 -0.775 0.000 3.733 90 R HA -0.298 4.042 4.340 -0.000 0.000 0.375 90 R C -0.035 176.234 176.300 -0.051 0.000 0.588 90 R CA 1.748 57.573 56.100 -0.458 0.000 1.567 90 R CB -0.991 29.079 30.300 -0.383 0.000 1.933 90 R HN 0.778 nan 8.270 nan 0.000 0.396 91 Q N 1.623 121.433 119.800 0.016 0.000 2.313 91 Q HA 0.243 4.583 4.340 -0.000 0.000 0.266 91 Q C 0.276 176.483 176.000 0.345 0.000 0.989 91 Q CA 0.487 56.405 55.803 0.191 0.000 0.890 91 Q CB 1.394 30.268 28.738 0.227 0.000 1.200 91 Q HN 0.338 nan 8.270 nan 0.000 0.396 92 S N 0.855 116.786 115.700 0.384 0.000 2.786 92 S HA 0.787 5.256 4.470 -0.000 0.000 0.307 92 S C -0.316 174.517 174.600 0.388 0.000 1.121 92 S CA -0.781 57.687 58.200 0.447 0.000 0.975 92 S CB 1.516 64.919 63.200 0.338 0.000 1.220 92 S HN 0.504 nan 8.310 nan 0.000 0.550 93 V N -2.071 117.970 119.914 0.213 0.000 2.841 93 V HA 0.835 4.955 4.120 -0.000 0.000 0.310 93 V C -0.896 175.209 176.094 0.019 0.000 1.090 93 V CA -0.444 61.860 62.300 0.007 0.000 0.930 93 V CB 1.352 32.947 31.823 -0.380 0.000 1.014 93 V HN 0.944 nan 8.190 nan 0.000 0.425 94 T N 4.520 119.050 114.554 -0.041 0.000 2.812 94 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 94 T C -1.106 173.560 174.700 -0.058 0.000 0.990 94 T CA -0.057 62.067 62.100 0.039 0.000 0.960 94 T CB 0.933 69.836 68.868 0.058 0.000 0.948 94 T HN 0.652 nan 8.240 nan 0.000 0.438 95 Y N 1.216 121.499 120.300 -0.028 0.000 2.488 95 Y HA 0.743 5.293 4.550 0.000 0.000 0.325 95 Y C 0.480 176.360 175.900 -0.034 0.000 1.204 95 Y CA -0.878 57.191 58.100 -0.053 0.000 1.229 95 Y CB 1.306 39.712 38.460 -0.090 0.000 1.274 95 Y HN 0.784 nan 8.280 nan 0.000 0.493 96 A N 0.143 123.036 122.820 0.122 0.000 2.572 96 A HA 0.720 5.040 4.320 -0.000 0.000 0.295 96 A C -1.395 176.212 177.584 0.039 0.000 1.072 96 A CA -0.662 51.412 52.037 0.062 0.000 0.691 96 A CB 0.550 19.573 19.000 0.038 0.000 1.291 96 A HN 0.785 nan 8.150 nan 0.000 0.404 97 c N 0.767 119.386 118.600 0.032 0.000 2.325 97 c HA 0.597 5.167 4.570 -0.000 0.000 0.370 97 c C 0.587 174.702 174.090 0.042 0.000 1.217 97 c CA -0.709 55.641 56.329 0.034 0.000 2.254 97 c CB 0.924 43.487 42.510 0.089 0.000 2.282 97 c HN 0.913 nan 8.230 nan 0.000 0.564 98 N N 0.686 119.404 118.700 0.031 0.000 2.408 98 N HA 0.147 4.887 4.740 -0.000 0.000 0.260 98 N C 0.580 176.218 175.510 0.213 0.000 1.242 98 N CA -0.289 52.799 53.050 0.064 0.000 0.959 98 N CB 0.294 38.736 38.487 -0.075 0.000 1.201 98 N HN 0.547 nan 8.380 nan 0.000 0.511 99 K N 0.016 120.514 120.400 0.163 0.000 2.664 99 K HA -0.038 4.282 4.320 -0.000 0.000 0.193 99 K C 0.547 177.218 176.600 0.118 0.000 1.028 99 K CA 0.446 56.811 56.287 0.129 0.000 1.005 99 K CB -0.453 32.094 32.500 0.078 0.000 0.815 99 K HN 0.696 nan 8.250 nan 0.000 0.496 100 G N -0.470 108.437 108.800 0.178 0.000 3.738 100 G HA2 0.117 4.077 3.960 -0.000 0.000 0.241 100 G HA3 0.117 4.077 3.960 -0.000 0.000 0.241 100 G C -0.423 174.324 174.900 -0.256 0.000 1.068 100 G CA -0.426 44.637 45.100 -0.061 0.000 0.899 100 G HN 0.040 nan 8.290 nan 0.000 0.519 101 F N 2.953 122.896 119.950 -0.011 0.000 2.410 101 F HA 0.451 4.978 4.527 -0.000 0.000 0.349 101 F C 0.888 176.675 175.800 -0.021 0.000 1.117 101 F CA -0.861 57.130 58.000 -0.017 0.000 1.104 101 F CB 1.540 40.529 39.000 -0.018 0.000 1.122 101 F HN -0.074 nan 8.300 nan 0.000 0.483 102 T N 1.881 116.468 114.554 0.055 0.000 2.806 102 T HA 0.414 4.764 4.350 -0.000 0.000 0.290 102 T C -0.100 174.616 174.700 0.027 0.000 0.966 102 T CA -0.892 61.225 62.100 0.027 0.000 1.060 102 T CB 1.024 69.885 68.868 -0.011 0.000 0.927 102 T HN 0.688 nan 8.240 nan 0.000 0.485 103 M N 3.963 123.557 119.600 -0.010 0.000 2.219 103 M HA 0.378 4.858 4.480 -0.000 0.000 0.353 103 M C -0.992 175.261 176.300 -0.080 0.000 1.304 103 M CA -0.049 55.208 55.300 -0.072 0.000 1.115 103 M CB 0.036 32.525 32.600 -0.184 0.000 1.664 103 M HN 0.663 nan 8.290 nan 0.000 0.459 104 I N 6.171 126.693 120.570 -0.080 0.000 2.557 104 I HA 0.541 4.711 4.170 -0.000 0.000 0.277 104 I C 0.393 176.458 176.117 -0.088 0.000 1.106 104 I CA -0.264 60.997 61.300 -0.065 0.000 1.180 104 I CB -0.001 37.975 38.000 -0.040 0.000 1.392 104 I HN 1.054 nan 8.210 nan 0.000 0.506 105 G N 4.197 112.939 108.800 -0.097 0.000 2.236 105 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.231 105 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.231 105 G C -1.049 173.797 174.900 -0.091 0.000 1.334 105 G CA -0.966 44.083 45.100 -0.086 0.000 1.137 105 G HN 0.410 nan 8.290 nan 0.000 0.482 106 E N 1.677 121.828 120.200 -0.081 0.000 2.037 106 E HA 0.231 4.581 4.350 -0.000 0.000 0.253 106 E C 1.274 177.850 176.600 -0.040 0.000 1.265 106 E CA 0.062 56.440 56.400 -0.037 0.000 0.972 106 E CB -0.237 29.421 29.700 -0.071 0.000 1.054 106 E HN 0.560 nan 8.360 nan 0.000 0.432 107 H N 1.337 120.396 119.070 -0.018 0.000 2.265 107 H HA -0.135 4.421 4.556 -0.000 0.000 0.295 107 H C 0.792 176.170 175.328 0.084 0.000 1.084 107 H CA 1.630 57.693 56.048 0.026 0.000 1.261 107 H CB 0.183 29.959 29.762 0.024 0.000 1.360 107 H HN 0.501 nan 8.280 nan 0.000 0.487 108 S N 0.358 116.182 115.700 0.206 0.000 2.548 108 S HA 0.564 5.034 4.470 -0.000 0.000 0.286 108 S C -0.222 174.456 174.600 0.129 0.000 1.098 108 S CA -0.989 57.318 58.200 0.178 0.000 0.930 108 S CB 2.268 65.548 63.200 0.134 0.000 1.070 108 S HN 0.354 nan 8.310 nan 0.000 0.480 109 I N -0.512 120.165 120.570 0.177 0.000 3.436 109 I HA 0.892 5.062 4.170 -0.000 0.000 0.296 109 I C -1.322 175.073 176.117 0.463 0.000 1.143 109 I CA -1.425 60.022 61.300 0.245 0.000 1.009 109 I CB 1.958 40.084 38.000 0.209 0.000 1.301 109 I HN 0.863 nan 8.210 nan 0.000 0.503 110 Y N 0.697 121.213 120.300 0.360 0.000 2.624 110 Y HA 0.493 5.042 4.550 -0.000 0.000 0.334 110 Y C -1.199 174.871 175.900 0.285 0.000 1.155 110 Y CA -2.842 55.484 58.100 0.377 0.000 1.046 110 Y CB 0.242 38.805 38.460 0.172 0.000 1.316 110 Y HN 0.881 nan 8.280 nan 0.000 0.457 111 c N 4.428 122.967 118.600 -0.102 0.000 2.555 111 c HA 0.665 5.235 4.570 -0.000 0.000 0.385 111 c C 0.635 174.418 174.090 -0.511 0.000 1.296 111 c CA 0.824 56.807 56.329 -0.576 0.000 1.757 111 c CB -1.796 40.344 42.510 -0.617 0.000 2.445 111 c HN 0.995 nan 8.230 nan 0.000 0.571 112 T N 3.907 118.218 114.554 -0.406 0.000 2.949 112 T HA 0.738 5.088 4.350 -0.000 0.000 0.287 112 T C -0.044 174.589 174.700 -0.111 0.000 1.034 112 T CA -0.422 61.571 62.100 -0.178 0.000 1.018 112 T CB 1.357 70.134 68.868 -0.152 0.000 1.135 112 T HN 1.047 nan 8.240 nan 0.000 0.532 113 V N -0.662 119.203 119.914 -0.081 0.000 3.193 113 V HA 0.906 5.026 4.120 -0.000 0.000 0.320 113 V C -0.525 175.495 176.094 -0.123 0.000 1.112 113 V CA -1.038 61.165 62.300 -0.162 0.000 1.026 113 V CB 1.183 32.834 31.823 -0.287 0.000 1.128 113 V HN 1.312 nan 8.190 nan 0.000 0.452 114 N N -0.276 118.357 118.700 -0.112 0.000 3.547 114 N HA 0.326 5.066 4.740 -0.000 0.000 0.203 114 N C -0.474 174.995 175.510 -0.068 0.000 1.410 114 N CA 0.932 53.937 53.050 -0.077 0.000 0.811 114 N CB -0.217 38.239 38.487 -0.052 0.000 1.665 114 N HN 2.174 nan 8.380 nan 0.000 0.686 115 N N 1.884 120.540 118.700 -0.074 0.000 2.771 115 N HA -0.124 4.616 4.740 -0.000 0.000 0.249 115 N C -0.052 175.415 175.510 -0.071 0.000 1.069 115 N CA 0.792 53.803 53.050 -0.064 0.000 0.688 115 N CB -2.297 36.163 38.487 -0.045 0.000 0.928 115 N HN 0.919 nan 8.380 nan 0.000 0.551 116 D N -2.562 117.782 120.400 -0.093 0.000 2.697 116 D HA 0.012 4.652 4.640 -0.000 0.000 0.238 116 D C 0.310 176.568 176.300 -0.070 0.000 1.152 116 D CA 2.270 56.214 54.000 -0.094 0.000 0.666 116 D CB -1.659 39.087 40.800 -0.090 0.000 1.037 116 D HN 2.159 nan 8.370 nan 0.000 0.423 117 E N -0.618 119.533 120.200 -0.083 0.000 2.388 117 E HA 0.616 4.966 4.350 -0.000 0.000 0.289 117 E C 0.033 176.575 176.600 -0.098 0.000 0.944 117 E CA -0.394 55.968 56.400 -0.064 0.000 0.792 117 E CB 0.924 30.601 29.700 -0.039 0.000 1.239 117 E HN 0.343 nan 8.360 nan 0.000 0.412 118 G N 1.624 110.358 108.800 -0.110 0.000 2.333 118 G HA2 0.532 4.492 3.960 -0.000 0.000 0.290 118 G HA3 0.532 4.492 3.960 -0.000 0.000 0.290 118 G C 0.015 174.770 174.900 -0.242 0.000 1.150 118 G CA 0.152 45.139 45.100 -0.189 0.000 0.895 118 G HN 0.821 nan 8.290 nan 0.000 0.444 119 E N 1.336 121.378 120.200 -0.264 0.000 2.299 119 E HA 0.515 4.865 4.350 -0.000 0.000 0.265 119 E C -1.276 175.146 176.600 -0.297 0.000 0.911 119 E CA -1.258 55.015 56.400 -0.212 0.000 0.789 119 E CB 1.701 31.367 29.700 -0.055 0.000 1.246 119 E HN 0.495 nan 8.360 nan 0.000 0.427 120 W N 1.259 122.571 121.300 0.020 0.000 2.313 120 W HA 0.177 4.836 4.660 -0.000 0.000 0.328 120 W C 1.751 178.310 176.519 0.067 0.000 1.197 120 W CA -0.056 57.310 57.345 0.035 0.000 1.235 120 W CB 1.562 31.041 29.460 0.031 0.000 1.158 120 W HN 0.799 nan 8.180 nan 0.000 0.578 121 S N 1.349 117.272 115.700 0.372 0.000 2.359 121 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 121 S C 0.870 175.608 174.600 0.230 0.000 1.035 121 S CA 1.038 59.430 58.200 0.320 0.000 1.018 121 S CB -0.667 62.849 63.200 0.527 0.000 0.876 121 S HN 0.616 nan 8.310 nan 0.000 0.448 122 G N 1.026 109.958 108.800 0.221 0.000 3.022 122 G HA2 0.655 4.615 3.960 -0.000 0.000 0.284 122 G HA3 0.655 4.615 3.960 -0.000 0.000 0.284 122 G C -3.212 171.730 174.900 0.071 0.000 1.375 122 G CA -1.426 43.746 45.100 0.119 0.000 0.902 122 G HN 0.295 nan 8.290 nan 0.000 0.538 123 P HA 0.394 nan 4.420 nan 0.000 0.279 123 P C -2.704 174.494 177.300 -0.170 0.000 1.252 123 P CA -1.385 61.679 63.100 -0.060 0.000 0.811 123 P CB 1.631 33.300 31.700 -0.052 0.000 1.035 124 P HA 0.245 nan 4.420 nan 0.000 0.276 124 P C -2.335 174.704 177.300 -0.435 0.000 1.252 124 P CA -1.708 61.060 63.100 -0.552 0.000 0.802 124 P CB -0.708 30.556 31.700 -0.726 0.000 1.035 125 P HA 0.128 nan 4.420 nan 0.000 0.275 125 P C -0.324 176.823 177.300 -0.254 0.000 1.270 125 P CA 0.182 63.095 63.100 -0.311 0.000 0.791 125 P CB 0.890 32.408 31.700 -0.304 0.000 1.089 126 E N -1.227 118.877 120.200 -0.159 0.000 2.339 126 E HA 0.471 4.821 4.350 -0.000 0.000 0.262 126 E C -1.519 175.043 176.600 -0.063 0.000 0.934 126 E CA -0.786 55.552 56.400 -0.102 0.000 0.802 126 E CB 1.696 31.357 29.700 -0.066 0.000 1.275 126 E HN 0.334 nan 8.360 nan 0.000 0.427 127 c N 2.156 120.751 118.600 -0.009 0.000 2.407 127 c HA 0.463 5.033 4.570 -0.000 0.000 0.328 127 c C -0.372 173.850 174.090 0.219 0.000 1.137 127 c CA -0.568 55.805 56.329 0.073 0.000 1.390 127 c CB 0.281 42.810 42.510 0.032 0.000 1.989 127 c HN 0.581 nan 8.230 nan 0.000 0.432 128 R N 1.906 122.508 120.500 0.171 0.000 2.393 128 R HA 0.652 4.992 4.340 -0.000 0.000 0.310 128 R C 0.291 176.589 176.300 -0.004 0.000 0.968 128 R CA 0.002 56.179 56.100 0.128 0.000 0.867 128 R CB 1.312 31.632 30.300 0.033 0.000 1.124 128 R HN 0.897 nan 8.270 nan 0.000 0.450 129 G N 0.000 108.660 108.800 -0.233 0.000 5.446 129 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 129 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 129 G CA 0.000 44.728 45.100 -0.619 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925