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 1m8n_1_B DATA FIRST_RESID 3 DATA SEQUENCE TcVNTNSQIT ANSQcVKSTA TNcYIDNSQL VDTSIcTRSQ YSDANVKKSV DATA SEQUENCE TTDcNIDKSQ VYLTTcTGSQ YNGIYIRSST TTGTSISGPG cSISTcTITR DATA SEQUENCE GVATPAAAcK ISGcSLSAM 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.707 174.700 0.012 0.000 1.109 3 T CA 0.000 62.106 62.100 0.010 0.000 1.349 3 T CB 0.000 68.875 68.868 0.011 0.000 0.612 4 c N 2.877 121.483 118.600 0.011 0.000 2.335 4 c HA 0.738 5.308 4.570 0.000 0.000 0.318 4 c C 0.266 174.360 174.090 0.007 0.000 1.150 4 c CA -0.357 55.980 56.329 0.013 0.000 1.466 4 c CB -0.801 41.718 42.510 0.016 0.000 2.024 4 c HN 0.532 nan 8.230 nan 0.000 0.429 5 V N 7.444 127.361 119.914 0.005 0.000 2.421 5 V HA 0.228 4.348 4.120 0.000 0.000 0.271 5 V C 0.397 176.486 176.094 -0.007 0.000 1.031 5 V CA 0.476 62.775 62.300 -0.001 0.000 1.032 5 V CB 0.204 32.027 31.823 -0.001 0.000 1.009 5 V HN 0.870 nan 8.190 nan 0.000 0.477 6 N N 3.555 122.248 118.700 -0.013 0.000 2.342 6 N HA 0.411 5.151 4.740 0.000 0.000 0.293 6 N C -0.940 174.550 175.510 -0.033 0.000 1.026 6 N CA -0.330 52.705 53.050 -0.025 0.000 0.857 6 N CB 2.239 40.714 38.487 -0.020 0.000 1.256 6 N HN 0.585 nan 8.380 nan 0.000 0.484 7 T N 2.771 117.295 114.554 -0.050 0.000 2.963 7 T HA 0.296 4.646 4.350 0.000 0.000 0.328 7 T C -0.227 174.425 174.700 -0.080 0.000 1.048 7 T CA -0.533 61.535 62.100 -0.053 0.000 1.033 7 T CB -0.322 68.518 68.868 -0.046 0.000 1.010 7 T HN 0.670 nan 8.240 nan 0.000 0.469 8 N N 1.143 119.800 118.700 -0.073 0.000 2.727 8 N HA -0.158 4.582 4.740 0.000 0.000 0.249 8 N C -0.598 174.805 175.510 -0.178 0.000 1.048 8 N CA 0.536 53.530 53.050 -0.093 0.000 0.714 8 N CB -0.556 37.883 38.487 -0.079 0.000 0.959 8 N HN 0.403 nan 8.380 nan 0.000 0.544 9 S N 0.323 115.919 115.700 -0.172 0.000 2.473 9 S HA 0.278 4.749 4.470 0.000 0.000 0.307 9 S C -0.224 174.279 174.600 -0.162 0.000 1.094 9 S CA -0.718 57.323 58.200 -0.264 0.000 1.070 9 S CB 2.207 65.291 63.200 -0.193 0.000 1.019 9 S HN 0.241 nan 8.310 nan 0.000 0.480 10 Q N 3.416 123.113 119.800 -0.172 0.000 2.390 10 Q HA 0.427 4.767 4.340 0.000 0.000 0.249 10 Q C -1.321 174.728 176.000 0.082 0.000 0.996 10 Q CA -0.196 55.645 55.803 0.063 0.000 0.899 10 Q CB 0.269 29.198 28.738 0.319 0.000 1.216 10 Q HN 0.629 nan 8.270 nan 0.000 0.465 11 I N 4.452 125.054 120.570 0.053 0.000 2.354 11 I HA 0.173 4.343 4.170 0.000 0.000 0.286 11 I C 0.698 176.852 176.117 0.061 0.000 1.007 11 I CA -0.760 60.577 61.300 0.061 0.000 1.167 11 I CB 1.474 39.500 38.000 0.043 0.000 1.320 11 I HN 0.624 nan 8.210 nan 0.000 0.458 12 T N 2.355 116.952 114.554 0.071 0.000 2.856 12 T HA 0.084 4.434 4.350 0.000 0.000 0.329 12 T C 1.394 176.120 174.700 0.043 0.000 1.094 12 T CA 0.037 62.170 62.100 0.056 0.000 1.112 12 T CB 1.245 70.146 68.868 0.055 0.000 1.009 12 T HN 0.664 nan 8.240 nan 0.000 0.550 13 A N 2.447 125.288 122.820 0.034 0.000 1.940 13 A HA -0.123 4.197 4.320 0.000 0.000 0.219 13 A C 2.033 179.632 177.584 0.026 0.000 1.176 13 A CA 1.543 53.596 52.037 0.027 0.000 0.631 13 A CB -0.959 18.054 19.000 0.022 0.000 0.814 13 A HN 0.995 nan 8.150 nan 0.000 0.446 14 N N -0.011 118.706 118.700 0.028 0.000 2.416 14 N HA 0.090 4.831 4.740 0.000 0.000 0.215 14 N C -0.442 175.087 175.510 0.031 0.000 1.208 14 N CA 0.469 53.535 53.050 0.026 0.000 0.834 14 N CB -0.206 38.296 38.487 0.024 0.000 1.072 14 N HN 0.172 nan 8.380 nan 0.000 0.472 15 S N -0.312 115.410 115.700 0.037 0.000 2.600 15 S HA 0.443 4.913 4.470 0.000 0.000 0.300 15 S C -0.680 173.942 174.600 0.036 0.000 1.087 15 S CA -0.768 57.458 58.200 0.044 0.000 0.965 15 S CB 2.156 65.395 63.200 0.064 0.000 1.089 15 S HN 0.250 nan 8.310 nan 0.000 0.496 16 Q N 0.557 120.378 119.800 0.035 0.000 2.353 16 Q HA 0.581 4.922 4.340 0.000 0.000 0.268 16 Q C -1.419 174.602 176.000 0.035 0.000 1.045 16 Q CA -0.508 55.312 55.803 0.028 0.000 0.811 16 Q CB 2.140 30.887 28.738 0.016 0.000 1.305 16 Q HN 0.645 nan 8.270 nan 0.000 0.447 17 c N 2.968 121.588 118.600 0.033 0.000 2.383 17 c HA 0.779 5.350 4.570 0.000 0.000 0.330 17 c C -1.172 172.934 174.090 0.027 0.000 1.168 17 c CA -0.167 56.185 56.329 0.038 0.000 1.374 17 c CB 0.084 42.620 42.510 0.042 0.000 2.014 17 c HN 0.685 nan 8.230 nan 0.000 0.439 18 V N 6.626 126.555 119.914 0.026 0.000 2.760 18 V HA 0.558 4.678 4.120 0.000 0.000 0.309 18 V C 0.109 176.217 176.094 0.023 0.000 1.077 18 V CA -0.863 61.449 62.300 0.021 0.000 0.910 18 V CB 2.005 33.838 31.823 0.016 0.000 1.008 18 V HN 0.919 nan 8.190 nan 0.000 0.424 19 K N 1.313 121.725 120.400 0.020 0.000 3.012 19 K HA -0.169 4.151 4.320 0.000 0.000 0.259 19 K C 0.132 176.747 176.600 0.025 0.000 0.989 19 K CA 0.914 57.214 56.287 0.021 0.000 0.728 19 K CB -0.964 31.549 32.500 0.022 0.000 1.260 19 K HN 0.694 nan 8.250 nan 0.000 0.480 20 S N -0.864 114.852 115.700 0.027 0.000 2.588 20 S HA 0.485 4.956 4.470 0.000 0.000 0.275 20 S C -0.433 174.184 174.600 0.029 0.000 1.130 20 S CA -0.859 57.361 58.200 0.034 0.000 0.855 20 S CB 2.455 65.684 63.200 0.048 0.000 1.116 20 S HN 0.117 nan 8.310 nan 0.000 0.472 21 T N 1.917 116.489 114.554 0.029 0.000 2.823 21 T HA 0.764 5.115 4.350 0.000 0.000 0.279 21 T C -0.780 173.929 174.700 0.015 0.000 0.998 21 T CA -0.476 61.633 62.100 0.016 0.000 0.994 21 T CB 1.452 70.325 68.868 0.008 0.000 0.960 21 T HN 0.775 nan 8.240 nan 0.000 0.448 22 A N 2.522 125.338 122.820 -0.007 0.000 2.357 22 A HA 0.680 5.000 4.320 0.000 0.000 0.295 22 A C -0.191 177.351 177.584 -0.070 0.000 1.121 22 A CA -0.727 51.289 52.037 -0.034 0.000 0.742 22 A CB 0.990 19.972 19.000 -0.029 0.000 1.181 22 A HN 0.668 nan 8.150 nan 0.000 0.454 23 T N 2.983 117.483 114.554 -0.089 0.000 2.791 23 T HA 0.374 4.725 4.350 0.000 0.000 0.288 23 T C 0.125 174.735 174.700 -0.150 0.000 0.999 23 T CA -0.378 61.663 62.100 -0.099 0.000 0.952 23 T CB 0.368 69.195 68.868 -0.069 0.000 0.938 23 T HN 0.709 nan 8.240 nan 0.000 0.444 24 N N 0.845 119.430 118.700 -0.191 0.000 2.727 24 N HA -0.160 4.580 4.740 0.000 0.000 0.249 24 N C -0.394 174.875 175.510 -0.402 0.000 1.048 24 N CA 0.391 53.274 53.050 -0.278 0.000 0.714 24 N CB -1.623 36.763 38.487 -0.169 0.000 0.959 24 N HN 0.545 nan 8.380 nan 0.000 0.544 25 c N 0.037 118.380 118.600 -0.429 0.000 2.399 25 c HA 0.597 5.168 4.570 0.000 0.000 0.348 25 c C 0.401 174.152 174.090 -0.566 0.000 1.183 25 c CA -0.519 55.554 56.329 -0.427 0.000 2.023 25 c CB 0.767 43.095 42.510 -0.303 0.000 2.361 25 c HN 0.355 nan 8.230 nan 0.000 0.521 26 Y N 1.789 122.003 120.300 -0.143 0.000 2.363 26 Y HA 0.565 5.115 4.550 0.000 0.000 0.325 26 Y C -0.264 175.603 175.900 -0.054 0.000 0.984 26 Y CA -0.546 57.508 58.100 -0.076 0.000 1.248 26 Y CB 0.695 39.119 38.460 -0.061 0.000 1.116 26 Y HN 0.380 nan 8.280 nan 0.000 0.470 27 I N 3.193 123.847 120.570 0.141 0.000 2.355 27 I HA 0.239 4.409 4.170 0.000 0.000 0.288 27 I C -0.751 175.457 176.117 0.153 0.000 0.999 27 I CA -0.411 61.000 61.300 0.185 0.000 1.163 27 I CB 1.440 39.567 38.000 0.211 0.000 1.316 27 I HN 0.482 nan 8.210 nan 0.000 0.454 28 D N 5.139 125.627 120.400 0.147 0.000 2.481 28 D HA 0.300 4.940 4.640 0.000 0.000 0.246 28 D C 0.279 176.630 176.300 0.085 0.000 1.109 28 D CA -0.239 53.821 54.000 0.099 0.000 0.845 28 D CB 0.612 41.459 40.800 0.077 0.000 1.160 28 D HN 0.416 nan 8.370 nan 0.000 0.534 29 N N 2.018 120.757 118.700 0.066 0.000 2.721 29 N HA -0.212 4.528 4.740 0.000 0.000 0.249 29 N C -1.441 174.099 175.510 0.049 0.000 1.072 29 N CA 1.289 54.369 53.050 0.049 0.000 0.710 29 N CB -0.819 37.692 38.487 0.041 0.000 0.993 29 N HN 0.251 nan 8.380 nan 0.000 0.547 30 S N -0.453 115.284 115.700 0.062 0.000 2.667 30 S HA 0.670 5.140 4.470 0.000 0.000 0.292 30 S C -0.957 173.658 174.600 0.025 0.000 1.126 30 S CA -0.836 57.388 58.200 0.041 0.000 0.881 30 S CB 1.892 65.134 63.200 0.071 0.000 1.132 30 S HN 0.221 nan 8.310 nan 0.000 0.492 31 Q N 1.263 121.049 119.800 -0.024 0.000 2.333 31 Q HA 0.618 4.958 4.340 0.000 0.000 0.268 31 Q C -1.428 174.534 176.000 -0.064 0.000 1.007 31 Q CA -0.413 55.377 55.803 -0.023 0.000 0.810 31 Q CB 1.577 30.300 28.738 -0.026 0.000 1.264 31 Q HN 0.449 nan 8.270 nan 0.000 0.452 32 L N 4.568 125.788 121.223 -0.005 0.000 2.301 32 L HA 0.774 5.114 4.340 0.000 0.000 0.278 32 L C -1.069 175.815 176.870 0.024 0.000 1.022 32 L CA -0.600 54.245 54.840 0.009 0.000 0.854 32 L CB 0.825 42.976 42.059 0.153 0.000 1.226 32 L HN 0.550 nan 8.230 nan 0.000 0.429 33 V N 0.794 120.714 119.914 0.009 0.000 3.181 33 V HA 0.664 4.785 4.120 0.000 0.000 0.307 33 V C -0.575 175.539 176.094 0.033 0.000 1.310 33 V CA -0.966 61.346 62.300 0.021 0.000 1.067 33 V CB 1.596 33.425 31.823 0.009 0.000 1.081 33 V HN 0.554 nan 8.190 nan 0.000 0.453 34 D N 1.425 121.846 120.400 0.035 0.000 3.278 34 D HA -0.157 4.483 4.640 0.000 0.000 0.233 34 D C 0.527 176.858 176.300 0.051 0.000 1.149 34 D CA 1.574 55.602 54.000 0.047 0.000 0.957 34 D CB -1.082 39.758 40.800 0.066 0.000 0.913 34 D HN 1.714 nan 8.370 nan 0.000 0.409 35 T N -0.058 114.519 114.554 0.038 0.000 3.882 35 T HA -0.208 4.142 4.350 0.000 0.000 0.366 35 T C 0.207 174.929 174.700 0.037 0.000 0.760 35 T CA 1.121 63.240 62.100 0.033 0.000 1.931 35 T CB -1.034 67.851 68.868 0.029 0.000 1.807 35 T HN 0.374 nan 8.240 nan 0.000 0.790 36 S N 0.903 116.629 115.700 0.044 0.000 2.565 36 S HA 0.744 5.214 4.470 0.000 0.000 0.290 36 S C 0.235 174.870 174.600 0.060 0.000 1.150 36 S CA -0.967 57.266 58.200 0.055 0.000 1.058 36 S CB 1.075 64.311 63.200 0.061 0.000 1.032 36 S HN 0.358 nan 8.310 nan 0.000 0.510 37 I N 1.838 122.448 120.570 0.065 0.000 2.418 37 I HA 0.351 4.521 4.170 0.000 0.000 0.287 37 I C -0.303 175.861 176.117 0.078 0.000 1.008 37 I CA -0.520 60.813 61.300 0.055 0.000 1.104 37 I CB 1.138 39.157 38.000 0.032 0.000 1.264 37 I HN 0.628 nan 8.210 nan 0.000 0.438 38 c N 5.637 124.274 118.600 0.062 0.000 2.417 38 c HA 0.829 5.399 4.570 0.000 0.000 0.324 38 c C 0.078 174.141 174.090 -0.046 0.000 1.240 38 c CA 0.214 56.560 56.329 0.030 0.000 1.632 38 c CB 0.966 43.490 42.510 0.023 0.000 2.241 38 c HN 0.921 nan 8.230 nan 0.000 0.499 39 T N 5.104 119.614 114.554 -0.073 0.000 3.011 39 T HA 0.434 4.784 4.350 0.000 0.000 0.303 39 T C -0.233 174.403 174.700 -0.108 0.000 0.997 39 T CA -0.532 61.518 62.100 -0.082 0.000 1.007 39 T CB 0.963 69.802 68.868 -0.048 0.000 1.017 39 T HN 0.804 nan 8.240 nan 0.000 0.443 40 R N 1.285 121.710 120.500 -0.126 0.000 3.266 40 R HA -0.133 4.208 4.340 0.000 0.000 0.245 40 R C -0.423 175.802 176.300 -0.125 0.000 0.941 40 R CA 0.398 56.430 56.100 -0.113 0.000 0.638 40 R CB -1.594 28.665 30.300 -0.067 0.000 1.019 40 R HN 0.499 nan 8.270 nan 0.000 0.462 41 S N 0.029 115.601 115.700 -0.213 0.000 2.566 41 S HA 0.380 4.850 4.470 0.000 0.000 0.298 41 S C -0.381 174.007 174.600 -0.354 0.000 1.083 41 S CA -0.890 57.140 58.200 -0.283 0.000 0.978 41 S CB 2.504 65.471 63.200 -0.389 0.000 1.073 41 S HN 0.196 nan 8.310 nan 0.000 0.491 42 Q N 1.594 121.254 119.800 -0.234 0.000 2.333 42 Q HA 0.418 4.759 4.340 0.000 0.000 0.265 42 Q C -1.680 174.303 176.000 -0.028 0.000 0.989 42 Q CA -0.483 55.255 55.803 -0.109 0.000 0.842 42 Q CB 1.237 29.980 28.738 0.010 0.000 1.262 42 Q HN 0.565 nan 8.270 nan 0.000 0.451 43 Y N 0.464 120.802 120.300 0.063 0.000 2.377 43 Y HA 0.472 5.022 4.550 0.000 0.000 0.339 43 Y C 0.094 176.025 175.900 0.052 0.000 1.011 43 Y CA -1.251 56.879 58.100 0.051 0.000 1.093 43 Y CB 2.303 40.791 38.460 0.048 0.000 1.201 43 Y HN 0.380 nan 8.280 nan 0.000 0.455 44 S N 2.712 118.542 115.700 0.216 0.000 2.720 44 S HA 0.381 4.851 4.470 0.000 0.000 0.278 44 S C -0.928 173.727 174.600 0.092 0.000 1.172 44 S CA -0.663 57.613 58.200 0.127 0.000 1.019 44 S CB 0.205 63.461 63.200 0.093 0.000 1.049 44 S HN 0.791 nan 8.310 nan 0.000 0.483 45 D N 1.168 121.610 120.400 0.070 0.000 2.911 45 D HA -0.169 4.471 4.640 0.000 0.000 0.227 45 D C 0.049 176.370 176.300 0.035 0.000 1.164 45 D CA 1.472 55.500 54.000 0.046 0.000 0.782 45 D CB -1.242 39.583 40.800 0.042 0.000 1.094 45 D HN 0.721 nan 8.370 nan 0.000 0.425 46 A N 0.163 122.998 122.820 0.025 0.000 2.330 46 A HA 0.671 4.991 4.320 0.000 0.000 0.329 46 A C -0.051 177.484 177.584 -0.082 0.000 1.135 46 A CA -0.597 51.426 52.037 -0.023 0.000 0.817 46 A CB 1.499 20.477 19.000 -0.036 0.000 1.269 46 A HN 0.072 nan 8.150 nan 0.000 0.469 47 N N 0.243 118.889 118.700 -0.089 0.000 2.479 47 N HA 0.509 5.249 4.740 0.000 0.000 0.261 47 N C -1.684 173.741 175.510 -0.141 0.000 0.979 47 N CA -0.147 52.845 53.050 -0.097 0.000 0.930 47 N CB 1.485 39.942 38.487 -0.049 0.000 1.172 47 N HN 0.281 nan 8.380 nan 0.000 0.499 48 V N 4.047 123.839 119.914 -0.203 0.000 2.326 48 V HA 0.400 4.520 4.120 0.000 0.000 0.281 48 V C -0.108 175.946 176.094 -0.066 0.000 1.015 48 V CA -0.731 61.453 62.300 -0.195 0.000 0.823 48 V CB 0.908 32.463 31.823 -0.447 0.000 1.009 48 V HN 0.557 nan 8.190 nan 0.000 0.436 49 K N 3.631 124.047 120.400 0.027 0.000 2.345 49 K HA 0.421 4.741 4.320 0.000 0.000 0.255 49 K C -0.090 176.636 176.600 0.211 0.000 0.934 49 K CA -0.771 55.583 56.287 0.111 0.000 0.801 49 K CB 0.896 33.448 32.500 0.087 0.000 1.137 49 K HN 0.402 nan 8.250 nan 0.000 0.424 50 K N 1.149 121.634 120.400 0.143 0.000 3.071 50 K HA -0.130 4.190 4.320 0.000 0.000 0.262 50 K C -1.109 175.509 176.600 0.030 0.000 0.977 50 K CA 0.707 57.045 56.287 0.085 0.000 0.721 50 K CB -1.625 30.925 32.500 0.084 0.000 1.293 50 K HN 0.679 nan 8.250 nan 0.000 0.475 51 S N -1.085 114.642 115.700 0.044 0.000 2.671 51 S HA 0.723 5.194 4.470 0.000 0.000 0.299 51 S C -0.425 174.208 174.600 0.055 0.000 1.116 51 S CA -0.818 57.405 58.200 0.037 0.000 0.912 51 S CB 3.029 66.258 63.200 0.048 0.000 1.130 51 S HN 0.016 nan 8.310 nan 0.000 0.501 52 V N 2.126 122.075 119.914 0.058 0.000 2.525 52 V HA 0.689 4.809 4.120 0.000 0.000 0.299 52 V C -0.396 175.745 176.094 0.078 0.000 1.034 52 V CA -0.625 61.712 62.300 0.061 0.000 0.863 52 V CB 1.572 33.415 31.823 0.033 0.000 0.999 52 V HN 1.057 nan 8.190 nan 0.000 0.423 53 T N 0.453 115.065 114.554 0.096 0.000 2.848 53 T HA 0.745 5.095 4.350 0.000 0.000 0.285 53 T C -0.563 174.149 174.700 0.019 0.000 0.995 53 T CA -0.637 61.513 62.100 0.083 0.000 0.970 53 T CB 1.862 70.837 68.868 0.178 0.000 0.976 53 T HN 0.517 nan 8.240 nan 0.000 0.441 54 T N 2.593 117.141 114.554 -0.010 0.000 2.881 54 T HA 0.473 4.823 4.350 0.000 0.000 0.291 54 T C -0.834 173.838 174.700 -0.047 0.000 0.990 54 T CA -0.656 61.426 62.100 -0.031 0.000 0.976 54 T CB 0.971 69.828 68.868 -0.019 0.000 0.970 54 T HN 0.787 nan 8.240 nan 0.000 0.438 55 D N 0.757 121.121 120.400 -0.060 0.000 2.689 55 D HA -0.147 4.493 4.640 0.000 0.000 0.237 55 D C -0.335 175.919 176.300 -0.077 0.000 1.148 55 D CA 0.572 54.536 54.000 -0.060 0.000 0.656 55 D CB -1.327 39.447 40.800 -0.044 0.000 1.050 55 D HN 0.510 nan 8.370 nan 0.000 0.426 56 c N 0.946 119.487 118.600 -0.097 0.000 2.456 56 c HA 0.464 5.034 4.570 0.000 0.000 0.325 56 c C 0.614 174.638 174.090 -0.111 0.000 1.217 56 c CA -0.886 55.365 56.329 -0.130 0.000 1.687 56 c CB 1.840 44.267 42.510 -0.138 0.000 2.270 56 c HN 0.280 nan 8.230 nan 0.000 0.499 57 N N 2.698 121.326 118.700 -0.121 0.000 2.443 57 N HA 0.579 5.319 4.740 0.000 0.000 0.269 57 N C -1.480 174.009 175.510 -0.034 0.000 0.985 57 N CA -0.088 52.931 53.050 -0.051 0.000 0.921 57 N CB 0.776 39.239 38.487 -0.040 0.000 1.195 57 N HN 0.625 nan 8.380 nan 0.000 0.492 58 I N 1.969 122.599 120.570 0.101 0.000 2.439 58 I HA 0.235 4.405 4.170 0.000 0.000 0.285 58 I C -0.776 175.447 176.117 0.178 0.000 1.021 58 I CA -0.802 60.601 61.300 0.171 0.000 1.091 58 I CB 1.945 40.110 38.000 0.276 0.000 1.242 58 I HN 0.368 nan 8.210 nan 0.000 0.439 59 D N 5.950 126.436 120.400 0.143 0.000 2.649 59 D HA 0.306 4.946 4.640 0.000 0.000 0.249 59 D C -0.272 176.085 176.300 0.095 0.000 1.112 59 D CA -0.539 53.526 54.000 0.109 0.000 0.850 59 D CB 1.360 42.209 40.800 0.082 0.000 1.399 59 D HN 0.348 nan 8.370 nan 0.000 0.503 60 K N 1.112 121.557 120.400 0.075 0.000 3.278 60 K HA -0.129 4.191 4.320 0.000 0.000 0.270 60 K C -1.115 175.523 176.600 0.063 0.000 0.955 60 K CA 0.855 57.177 56.287 0.058 0.000 0.723 60 K CB -1.271 31.259 32.500 0.051 0.000 1.382 60 K HN 0.374 nan 8.250 nan 0.000 0.461 61 S N 0.099 115.837 115.700 0.063 0.000 2.627 61 S HA 0.563 5.033 4.470 0.000 0.000 0.283 61 S C -1.327 173.286 174.600 0.022 0.000 1.127 61 S CA -1.052 57.181 58.200 0.055 0.000 0.863 61 S CB 1.956 65.211 63.200 0.091 0.000 1.121 61 S HN 0.215 nan 8.310 nan 0.000 0.479 62 Q N 1.226 121.029 119.800 0.005 0.000 2.333 62 Q HA 0.647 4.987 4.340 0.000 0.000 0.268 62 Q C -1.316 174.588 176.000 -0.160 0.000 1.007 62 Q CA -0.456 55.336 55.803 -0.019 0.000 0.810 62 Q CB 1.742 30.555 28.738 0.125 0.000 1.264 62 Q HN 0.392 nan 8.270 nan 0.000 0.452 63 V N 2.984 122.827 119.914 -0.118 0.000 2.555 63 V HA 0.588 4.708 4.120 0.000 0.000 0.302 63 V C -1.338 174.753 176.094 -0.004 0.000 1.038 63 V CA -0.893 61.336 62.300 -0.120 0.000 0.887 63 V CB 1.306 33.117 31.823 -0.021 0.000 0.991 63 V HN 0.686 nan 8.190 nan 0.000 0.434 64 Y N 4.141 124.318 120.300 -0.205 0.000 2.401 64 Y HA 0.533 5.083 4.550 0.000 0.000 0.330 64 Y C 0.056 175.901 175.900 -0.091 0.000 1.071 64 Y CA -1.831 56.197 58.100 -0.120 0.000 1.049 64 Y CB 1.486 39.890 38.460 -0.093 0.000 1.239 64 Y HN 0.554 nan 8.280 nan 0.000 0.437 65 L N 4.264 125.278 121.223 -0.348 0.000 3.742 65 L HA -0.266 4.074 4.340 0.000 0.000 0.431 65 L C -0.533 176.223 176.870 -0.189 0.000 1.220 65 L CA 1.349 55.963 54.840 -0.377 0.000 0.863 65 L CB -1.703 39.973 42.059 -0.638 0.000 1.751 65 L HN 0.746 nan 8.230 nan 0.000 0.922 66 T N -1.178 113.319 114.554 -0.096 0.000 2.887 66 T HA 0.547 4.897 4.350 0.000 0.000 0.288 66 T C 0.163 174.870 174.700 0.012 0.000 1.021 66 T CA -0.411 61.663 62.100 -0.043 0.000 1.000 66 T CB 2.184 71.027 68.868 -0.041 0.000 1.034 66 T HN 0.034 nan 8.240 nan 0.000 0.467 67 T N 1.643 116.213 114.554 0.028 0.000 2.779 67 T HA 0.467 4.817 4.350 0.000 0.000 0.280 67 T C -0.688 174.059 174.700 0.080 0.000 0.987 67 T CA -0.420 61.706 62.100 0.043 0.000 0.966 67 T CB 0.572 69.453 68.868 0.021 0.000 0.933 67 T HN 0.720 nan 8.240 nan 0.000 0.442 68 c N 4.182 122.833 118.600 0.086 0.000 2.345 68 c HA 0.762 5.333 4.570 0.000 0.000 0.323 68 c C -0.195 173.903 174.090 0.013 0.000 1.276 68 c CA -0.192 56.181 56.329 0.074 0.000 1.543 68 c CB -0.321 42.229 42.510 0.066 0.000 2.211 68 c HN 0.937 nan 8.230 nan 0.000 0.493 69 T N 3.599 118.152 114.554 -0.002 0.000 2.906 69 T HA 0.550 4.901 4.350 0.000 0.000 0.302 69 T C 0.500 175.180 174.700 -0.034 0.000 1.002 69 T CA 0.504 62.594 62.100 -0.017 0.000 0.988 69 T CB 1.087 69.954 68.868 -0.003 0.000 0.972 69 T HN 1.659 nan 8.240 nan 0.000 0.447 70 G N 2.905 111.674 108.800 -0.051 0.000 2.338 70 G HA2 -0.203 3.757 3.960 0.000 0.000 0.296 70 G HA3 -0.203 3.757 3.960 0.000 0.000 0.296 70 G C 0.137 174.996 174.900 -0.068 0.000 1.040 70 G CA 0.343 45.411 45.100 -0.054 0.000 1.004 70 G HN 0.747 nan 8.290 nan 0.000 0.509 71 S N -1.023 114.601 115.700 -0.128 0.000 2.745 71 S HA 0.807 5.277 4.470 0.000 0.000 0.306 71 S C -0.236 174.215 174.600 -0.250 0.000 1.137 71 S CA -0.794 57.308 58.200 -0.163 0.000 0.900 71 S CB 2.092 65.184 63.200 -0.180 0.000 1.176 71 S HN 0.438 nan 8.310 nan 0.000 0.520 72 Q N 0.531 120.201 119.800 -0.218 0.000 2.285 72 Q HA 0.438 4.778 4.340 0.000 0.000 0.269 72 Q C -1.996 173.993 176.000 -0.017 0.000 1.030 72 Q CA -0.488 55.221 55.803 -0.158 0.000 0.788 72 Q CB 1.831 30.548 28.738 -0.035 0.000 1.266 72 Q HN 0.577 nan 8.270 nan 0.000 0.438 73 Y N 1.224 121.547 120.300 0.039 0.000 2.393 73 Y HA 0.475 5.026 4.550 0.000 0.000 0.341 73 Y C 0.118 176.039 175.900 0.035 0.000 0.988 73 Y CA -1.463 56.656 58.100 0.032 0.000 1.078 73 Y CB 1.547 40.023 38.460 0.026 0.000 1.203 73 Y HN 0.471 nan 8.280 nan 0.000 0.453 74 N N 1.042 119.860 118.700 0.196 0.000 2.533 74 N HA 0.320 5.060 4.740 0.000 0.000 0.289 74 N C 0.056 175.619 175.510 0.088 0.000 1.103 74 N CA 0.365 53.487 53.050 0.119 0.000 0.877 74 N CB 1.576 40.114 38.487 0.086 0.000 1.419 74 N HN 0.882 nan 8.380 nan 0.000 0.517 75 G N 3.223 112.070 108.800 0.078 0.000 2.295 75 G HA2 -0.225 3.735 3.960 0.000 0.000 0.287 75 G HA3 -0.225 3.735 3.960 0.000 0.000 0.287 75 G C 0.127 175.059 174.900 0.054 0.000 1.055 75 G CA 1.000 46.135 45.100 0.059 0.000 0.922 75 G HN 0.758 nan 8.290 nan 0.000 0.503 76 I N -3.396 117.204 120.570 0.049 0.000 3.108 76 I HA 0.931 5.101 4.170 0.000 0.000 0.312 76 I C -0.706 175.431 176.117 0.034 0.000 1.095 76 I CA -2.190 59.125 61.300 0.026 0.000 1.000 76 I CB 2.205 40.181 38.000 -0.040 0.000 1.229 76 I HN 0.057 nan 8.210 nan 0.000 0.454 77 Y N 3.968 124.223 120.300 -0.076 0.000 2.350 77 Y HA 0.770 5.320 4.550 0.000 0.000 0.338 77 Y C -1.437 174.397 175.900 -0.109 0.000 0.961 77 Y CA -0.915 57.141 58.100 -0.073 0.000 1.100 77 Y CB 1.534 39.969 38.460 -0.042 0.000 1.179 77 Y HN 0.682 nan 8.280 nan 0.000 0.454 78 I N 7.971 128.041 120.570 -0.835 0.000 2.607 78 I HA 0.572 4.742 4.170 0.000 0.000 0.290 78 I C -1.785 173.948 176.117 -0.639 0.000 1.129 78 I CA -0.779 60.160 61.300 -0.601 0.000 1.042 78 I CB 1.303 38.976 38.000 -0.545 0.000 1.242 78 I HN 0.868 nan 8.210 nan 0.000 0.421 79 R N 3.540 123.820 120.500 -0.366 0.000 2.698 79 R HA 0.579 4.919 4.340 0.000 0.000 0.275 79 R C -0.308 175.925 176.300 -0.110 0.000 1.001 79 R CA -0.443 55.545 56.100 -0.186 0.000 0.896 79 R CB 1.633 31.949 30.300 0.026 0.000 1.218 79 R HN 0.548 nan 8.270 nan 0.000 0.462 80 S N -0.325 115.287 115.700 -0.147 0.000 3.473 80 S HA -0.204 4.266 4.470 0.000 0.000 0.339 80 S C -0.168 174.385 174.600 -0.079 0.000 1.148 80 S CA 1.449 59.576 58.200 -0.122 0.000 0.969 80 S CB -1.485 61.664 63.200 -0.086 0.000 0.936 80 S HN 0.738 nan 8.310 nan 0.000 0.530 81 S N -0.026 115.626 115.700 -0.081 0.000 2.766 81 S HA 0.820 5.291 4.470 0.000 0.000 0.307 81 S C 0.181 174.767 174.600 -0.024 0.000 1.121 81 S CA -0.723 57.447 58.200 -0.051 0.000 0.980 81 S CB 1.916 65.077 63.200 -0.065 0.000 1.159 81 S HN 0.273 nan 8.310 nan 0.000 0.546 82 T N 1.855 116.409 114.554 0.000 0.000 3.071 82 T HA 0.631 4.981 4.350 0.000 0.000 0.311 82 T C -0.941 173.787 174.700 0.047 0.000 1.042 82 T CA -0.700 61.414 62.100 0.025 0.000 1.028 82 T CB 1.557 70.432 68.868 0.011 0.000 1.068 82 T HN 0.774 nan 8.240 nan 0.000 0.451 83 T N -0.064 114.541 114.554 0.085 0.000 2.893 83 T HA 0.794 5.144 4.350 0.000 0.000 0.293 83 T C -0.882 173.861 174.700 0.071 0.000 1.027 83 T CA -0.693 61.468 62.100 0.102 0.000 0.988 83 T CB 1.933 70.927 68.868 0.209 0.000 1.043 83 T HN 0.406 nan 8.240 nan 0.000 0.461 84 T N 1.641 116.224 114.554 0.048 0.000 2.928 84 T HA 0.645 4.995 4.350 0.000 0.000 0.296 84 T C 0.778 175.489 174.700 0.019 0.000 1.000 84 T CA 0.067 62.182 62.100 0.025 0.000 0.989 84 T CB 1.097 69.975 68.868 0.017 0.000 1.005 84 T HN 1.691 nan 8.240 nan 0.000 0.442 85 G N 2.661 111.464 108.800 0.005 0.000 2.371 85 G HA2 -0.134 3.826 3.960 0.000 0.000 0.299 85 G HA3 -0.134 3.826 3.960 0.000 0.000 0.299 85 G C 0.146 175.054 174.900 0.013 0.000 1.014 85 G CA 0.753 45.854 45.100 0.002 0.000 1.097 85 G HN 1.092 nan 8.290 nan 0.000 0.512 86 T N -2.253 112.315 114.554 0.022 0.000 2.916 86 T HA 0.678 5.028 4.350 0.000 0.000 0.305 86 T C -0.341 174.393 174.700 0.056 0.000 1.119 86 T CA 0.394 62.520 62.100 0.043 0.000 1.008 86 T CB 2.063 70.969 68.868 0.063 0.000 1.129 86 T HN 0.986 nan 8.240 nan 0.000 0.480 87 S N 3.267 119.002 115.700 0.059 0.000 2.442 87 S HA 0.722 5.192 4.470 0.000 0.000 0.297 87 S C -0.608 174.055 174.600 0.106 0.000 1.131 87 S CA -0.767 57.476 58.200 0.072 0.000 1.092 87 S CB -0.181 63.045 63.200 0.044 0.000 0.998 87 S HN 0.607 nan 8.310 nan 0.000 0.478 88 I N 4.333 125.005 120.570 0.171 0.000 2.436 88 I HA 0.489 4.659 4.170 0.000 0.000 0.289 88 I C 0.055 176.248 176.117 0.127 0.000 1.010 88 I CA -0.384 61.005 61.300 0.148 0.000 1.098 88 I CB 2.011 40.112 38.000 0.168 0.000 1.266 88 I HN 0.748 nan 8.210 nan 0.000 0.434 89 S N 3.581 119.327 115.700 0.076 0.000 2.819 89 S HA 0.966 5.436 4.470 0.000 0.000 0.299 89 S C -0.356 174.270 174.600 0.044 0.000 1.192 89 S CA -0.431 57.808 58.200 0.064 0.000 0.847 89 S CB 1.853 65.088 63.200 0.059 0.000 1.224 89 S HN 1.434 nan 8.310 nan 0.000 0.537 90 G N 0.876 109.700 108.800 0.039 0.000 3.434 90 G HA2 0.160 4.120 3.960 0.000 0.000 0.686 90 G HA3 0.160 4.120 3.960 0.000 0.000 0.686 90 G C -3.381 171.537 174.900 0.030 0.000 1.099 90 G CA -0.769 44.349 45.100 0.030 0.000 0.931 90 G HN 0.647 nan 8.290 nan 0.000 0.520 91 P HA 0.349 nan 4.420 nan 0.000 0.267 91 P C 1.343 178.657 177.300 0.023 0.000 1.200 91 P CA 1.932 65.048 63.100 0.026 0.000 0.772 91 P CB 0.712 32.424 31.700 0.021 0.000 0.855 92 G N 1.327 110.143 108.800 0.026 0.000 2.186 92 G HA2 -0.325 3.635 3.960 0.000 0.000 0.266 92 G HA3 -0.325 3.635 3.960 0.000 0.000 0.266 92 G C 0.511 175.429 174.900 0.029 0.000 0.982 92 G CA 0.098 45.210 45.100 0.021 0.000 0.670 92 G HN 0.856 nan 8.290 nan 0.000 0.533 93 c N 0.959 119.580 118.600 0.035 0.000 2.634 93 c HA 0.655 5.225 4.570 0.000 0.000 0.418 93 c C 0.951 175.077 174.090 0.060 0.000 1.373 93 c CA 0.499 56.849 56.329 0.034 0.000 1.756 93 c CB 0.523 43.047 42.510 0.024 0.000 2.589 93 c HN 1.133 nan 8.230 nan 0.000 0.602 94 S N 5.615 121.353 115.700 0.063 0.000 2.594 94 S HA 0.762 5.232 4.470 0.000 0.000 0.296 94 S C -0.977 173.671 174.600 0.081 0.000 1.124 94 S CA -0.622 57.653 58.200 0.126 0.000 1.011 94 S CB 0.534 63.803 63.200 0.116 0.000 1.016 94 S HN 0.761 nan 8.310 nan 0.000 0.485 95 I N 3.963 124.571 120.570 0.063 0.000 2.498 95 I HA 0.510 4.680 4.170 0.000 0.000 0.290 95 I C -0.590 175.534 176.117 0.012 0.000 1.032 95 I CA -0.549 60.753 61.300 0.004 0.000 1.073 95 I CB 2.382 40.340 38.000 -0.070 0.000 1.251 95 I HN 0.729 nan 8.210 nan 0.000 0.426 96 S N 1.689 117.405 115.700 0.026 0.000 2.575 96 S HA 0.476 4.946 4.470 0.000 0.000 0.278 96 S C -0.199 174.406 174.600 0.009 0.000 1.139 96 S CA -0.659 57.559 58.200 0.031 0.000 0.954 96 S CB 1.653 64.910 63.200 0.094 0.000 1.054 96 S HN 0.748 nan 8.310 nan 0.000 0.483 97 T N 0.211 114.759 114.554 -0.010 0.000 3.886 97 T HA -0.152 4.198 4.350 0.000 0.000 0.371 97 T C 0.239 174.932 174.700 -0.011 0.000 0.760 97 T CA 0.791 62.883 62.100 -0.014 0.000 1.966 97 T CB -2.752 66.114 68.868 -0.004 0.000 1.793 97 T HN 0.932 nan 8.240 nan 0.000 0.798 98 c N 0.549 119.140 118.600 -0.016 0.000 2.771 98 c HA 0.836 5.406 4.570 0.000 0.000 0.333 98 c C 0.695 174.781 174.090 -0.007 0.000 1.267 98 c CA -0.687 55.637 56.329 -0.009 0.000 1.721 98 c CB 2.334 44.840 42.510 -0.008 0.000 2.222 98 c HN 0.653 nan 8.230 nan 0.000 0.485 99 T N 2.056 116.610 114.554 0.001 0.000 2.906 99 T HA 0.548 4.898 4.350 0.000 0.000 0.302 99 T C -0.824 173.884 174.700 0.013 0.000 1.002 99 T CA 0.024 62.129 62.100 0.007 0.000 0.988 99 T CB 0.333 69.204 68.868 0.005 0.000 0.972 99 T HN 0.423 nan 8.240 nan 0.000 0.447 100 I N 3.178 123.762 120.570 0.023 0.000 2.389 100 I HA 0.415 4.585 4.170 0.000 0.000 0.288 100 I C -0.119 176.019 176.117 0.034 0.000 0.999 100 I CA -0.679 60.639 61.300 0.030 0.000 1.129 100 I CB 1.892 39.916 38.000 0.040 0.000 1.288 100 I HN 0.479 nan 8.210 nan 0.000 0.444 101 T N 5.377 119.946 114.554 0.026 0.000 2.809 101 T HA 0.385 4.735 4.350 0.000 0.000 0.284 101 T C 0.225 174.937 174.700 0.021 0.000 0.992 101 T CA -0.691 61.422 62.100 0.022 0.000 0.957 101 T CB 1.135 70.013 68.868 0.015 0.000 0.942 101 T HN 0.600 nan 8.240 nan 0.000 0.439 102 R N 2.000 122.513 120.500 0.021 0.000 3.416 102 R HA -0.252 4.088 4.340 0.000 0.000 0.263 102 R C 1.173 177.485 176.300 0.021 0.000 1.053 102 R CA 0.703 56.813 56.100 0.018 0.000 0.705 102 R CB -2.318 27.990 30.300 0.013 0.000 1.124 102 R HN 1.354 nan 8.270 nan 0.000 0.444 103 G N -1.388 107.429 108.800 0.028 0.000 2.176 103 G HA2 -0.317 3.644 3.960 0.000 0.000 0.253 103 G HA3 -0.317 3.644 3.960 0.000 0.000 0.253 103 G C -0.026 174.889 174.900 0.024 0.000 0.979 103 G CA 0.126 45.244 45.100 0.029 0.000 0.641 103 G HN 0.704 nan 8.290 nan 0.000 0.530 104 V N 0.527 120.453 119.914 0.021 0.000 2.444 104 V HA 0.853 4.973 4.120 0.000 0.000 0.294 104 V C 0.390 176.494 176.094 0.016 0.000 1.022 104 V CA 0.092 62.402 62.300 0.017 0.000 0.850 104 V CB 1.192 33.023 31.823 0.013 0.000 0.992 104 V HN 1.596 nan 8.190 nan 0.000 0.426 105 A N 4.868 127.697 122.820 0.014 0.000 2.401 105 A HA 0.625 4.945 4.320 0.000 0.000 0.259 105 A C 0.628 178.218 177.584 0.009 0.000 1.103 105 A CA 0.344 52.388 52.037 0.012 0.000 0.789 105 A CB 0.271 19.277 19.000 0.010 0.000 1.035 105 A HN 1.423 nan 8.150 nan 0.000 0.491 106 T N 1.640 116.199 114.554 0.008 0.000 2.832 106 T HA 0.522 4.872 4.350 0.000 0.000 0.296 106 T C -2.396 172.306 174.700 0.005 0.000 0.968 106 T CA -1.461 60.642 62.100 0.006 0.000 1.107 106 T CB 0.291 69.162 68.868 0.005 0.000 0.916 106 T HN 0.427 nan 8.240 nan 0.000 0.517 107 P HA 0.419 nan 4.420 nan 0.000 0.264 107 P C -0.814 176.487 177.300 0.003 0.000 1.179 107 P CA 0.135 63.237 63.100 0.004 0.000 0.763 107 P CB 0.228 31.930 31.700 0.003 0.000 0.806 108 A N 1.924 124.745 122.820 0.003 0.000 2.580 108 A HA 0.546 4.866 4.320 0.000 0.000 0.301 108 A C 0.785 178.371 177.584 0.002 0.000 1.054 108 A CA -0.034 52.004 52.037 0.002 0.000 0.751 108 A CB 0.323 19.323 19.000 0.001 0.000 1.275 108 A HN 0.413 nan 8.150 nan 0.000 0.403 109 A N 1.514 124.335 122.820 0.002 0.000 1.869 109 A HA 0.128 4.449 4.320 0.000 0.000 0.218 109 A C 2.360 179.947 177.584 0.004 0.000 1.203 109 A CA 3.177 55.215 52.037 0.003 0.000 0.638 109 A CB -1.062 17.939 19.000 0.002 0.000 0.831 109 A HN 2.352 nan 8.150 nan 0.000 0.450 110 A N -1.496 121.326 122.820 0.003 0.000 2.015 110 A HA -0.038 4.282 4.320 0.000 0.000 0.219 110 A C 1.573 179.161 177.584 0.007 0.000 1.163 110 A CA 0.940 52.980 52.037 0.005 0.000 0.646 110 A CB -1.366 17.636 19.000 0.003 0.000 0.806 110 A HN 0.902 nan 8.150 nan 0.000 0.448 111 c N 1.611 120.214 118.600 0.005 0.000 2.616 111 c HA 0.360 4.930 4.570 0.000 0.000 0.402 111 c C 0.514 174.609 174.090 0.009 0.000 1.436 111 c CA -0.168 56.164 56.329 0.005 0.000 1.521 111 c CB -1.849 40.663 42.510 0.003 0.000 2.413 111 c HN 0.453 nan 8.230 nan 0.000 0.617 112 K N 6.454 126.862 120.400 0.013 0.000 2.376 112 K HA 0.711 5.032 4.320 0.000 0.000 0.257 112 K C -1.207 175.404 176.600 0.018 0.000 0.939 112 K CA -0.548 55.749 56.287 0.017 0.000 0.809 112 K CB 0.807 33.320 32.500 0.022 0.000 1.121 112 K HN 0.792 nan 8.250 nan 0.000 0.425 113 I N 2.616 123.195 120.570 0.015 0.000 2.466 113 I HA 0.287 4.457 4.170 0.000 0.000 0.289 113 I C -0.973 175.153 176.117 0.015 0.000 1.026 113 I CA -0.703 60.606 61.300 0.014 0.000 1.078 113 I CB 2.300 40.305 38.000 0.010 0.000 1.249 113 I HN 0.522 nan 8.210 nan 0.000 0.429 114 S N 3.137 118.848 115.700 0.018 0.000 2.575 114 S HA 0.591 5.061 4.470 0.000 0.000 0.278 114 S C 0.397 175.006 174.600 0.016 0.000 1.139 114 S CA -0.266 57.943 58.200 0.015 0.000 0.954 114 S CB 1.865 65.073 63.200 0.013 0.000 1.054 114 S HN 1.131 nan 8.310 nan 0.000 0.483 115 G N 1.062 109.870 108.800 0.013 0.000 2.249 115 G HA2 -0.249 3.712 3.960 0.000 0.000 0.273 115 G HA3 -0.249 3.712 3.960 0.000 0.000 0.273 115 G C 0.121 175.031 174.900 0.017 0.000 1.036 115 G CA 0.220 45.328 45.100 0.014 0.000 0.824 115 G HN 0.846 nan 8.290 nan 0.000 0.504 116 c N 0.459 119.069 118.600 0.017 0.000 2.493 116 c HA 0.868 5.439 4.570 0.000 0.000 0.326 116 c C 0.615 174.717 174.090 0.021 0.000 1.200 116 c CA -0.186 56.154 56.329 0.019 0.000 1.739 116 c CB 1.729 44.248 42.510 0.014 0.000 2.300 116 c HN 1.059 nan 8.230 nan 0.000 0.500 117 S N 2.477 118.192 115.700 0.026 0.000 2.456 117 S HA 0.783 5.253 4.470 0.000 0.000 0.316 117 S C -1.021 173.599 174.600 0.033 0.000 1.089 117 S CA -0.515 57.701 58.200 0.026 0.000 1.101 117 S CB 0.270 63.485 63.200 0.026 0.000 0.995 117 S HN 0.614 nan 8.310 nan 0.000 0.468 118 L N 3.083 124.324 121.223 0.030 0.000 2.331 118 L HA 0.838 5.179 4.340 0.000 0.000 0.275 118 L C 0.099 176.988 176.870 0.032 0.000 1.022 118 L CA -0.539 54.322 54.840 0.036 0.000 0.812 118 L CB 2.016 44.095 42.059 0.033 0.000 1.257 118 L HN 0.983 nan 8.230 nan 0.000 0.435 119 S N 0.748 116.470 115.700 0.036 0.000 2.565 119 S HA 0.786 5.257 4.470 0.000 0.000 0.269 119 S C -0.745 173.872 174.600 0.028 0.000 1.153 119 S CA -0.820 57.397 58.200 0.028 0.000 0.835 119 S CB 1.581 64.796 63.200 0.025 0.000 1.122 119 S HN 0.770 nan 8.310 nan 0.000 0.462 120 A N 2.317 125.149 122.820 0.020 0.000 2.366 120 A HA 0.722 5.043 4.320 0.000 0.000 0.249 120 A C 0.117 177.710 177.584 0.014 0.000 1.084 120 A CA -0.484 51.563 52.037 0.017 0.000 0.794 120 A CB 0.098 19.106 19.000 0.013 0.000 1.034 120 A HN 0.865 nan 8.150 nan 0.000 0.491 121 M N 0.000 119.606 119.600 0.009 0.000 2.572 121 M HA 0.000 4.480 4.480 0.000 0.000 0.227 121 M CA 0.000 55.302 55.300 0.003 0.000 0.988 121 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 121 M HN 0.000 nan 8.290 nan 0.000 0.411