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 1wt9_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcPSDWSSYE GHcYKPFNEP KNWADAENFc TQQHTGSHLV SFQSTEEADF DATA SEQUENCE VVKLAFQTFD YGIFWMGLSK IWNQCNWQWS NAAMLKYTDW AEESYcVYFK DATA SEQUENCE STNNKWRSIT cRMIANFVcE FQA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 c N 2.303 120.934 118.600 0.052 0.000 2.779 2 c HA 0.795 5.109 4.570 -0.426 0.000 0.314 2 c C -1.993 172.165 174.090 0.113 0.000 1.231 2 c CA -1.318 55.043 56.329 0.052 0.000 1.652 2 c CB 1.458 44.002 42.510 0.057 0.000 2.198 2 c HN 0.520 nan 8.230 nan 0.000 0.483 3 P HA 0.089 nan 4.420 nan 0.000 0.270 3 P C 0.754 178.210 177.300 0.260 0.000 1.223 3 P CA 0.322 63.531 63.100 0.182 0.000 0.785 3 P CB 0.511 32.328 31.700 0.195 0.000 0.923 4 S N 0.784 116.605 115.700 0.201 0.000 2.407 4 S HA -0.238 3.976 4.470 -0.426 0.000 0.235 4 S C 1.143 175.860 174.600 0.195 0.000 1.036 4 S CA 1.734 60.036 58.200 0.170 0.000 1.013 4 S CB -1.022 62.250 63.200 0.120 0.000 0.820 4 S HN 0.671 nan 8.310 nan 0.000 0.476 5 D N -1.146 119.419 120.400 0.276 0.000 2.328 5 D HA 0.072 4.456 4.640 -0.426 0.000 0.226 5 D C -0.249 176.131 176.300 0.132 0.000 1.066 5 D CA -0.180 53.928 54.000 0.180 0.000 0.861 5 D CB -0.332 40.547 40.800 0.131 0.000 0.912 5 D HN 0.553 nan 8.370 nan 0.000 0.521 6 W N 0.530 121.882 121.300 0.087 0.000 2.820 6 W HA 0.522 4.925 4.660 -0.429 0.000 0.350 6 W C -0.148 176.438 176.519 0.111 0.000 1.116 6 W CA -0.807 56.600 57.345 0.103 0.000 1.146 6 W CB 1.472 31.001 29.460 0.114 0.000 1.433 6 W HN -0.381 nan 8.180 nan 0.000 0.561 7 S N 0.767 116.709 115.700 0.404 0.000 2.472 7 S HA 0.598 4.812 4.470 -0.426 0.000 0.303 7 S C -0.353 174.537 174.600 0.483 0.000 1.099 7 S CA -0.881 57.547 58.200 0.379 0.000 1.077 7 S CB 1.217 64.614 63.200 0.328 0.000 1.031 7 S HN 0.350 nan 8.310 nan 0.000 0.487 8 S N 1.938 117.858 115.700 0.365 0.000 2.617 8 S HA 0.759 4.973 4.470 -0.426 0.000 0.283 8 S C -1.080 173.640 174.600 0.201 0.000 1.189 8 S CA -0.655 57.708 58.200 0.272 0.000 1.036 8 S CB 0.866 64.144 63.200 0.130 0.000 1.014 8 S HN 0.770 nan 8.310 nan 0.000 0.522 9 Y N 0.438 120.707 120.300 -0.052 0.000 2.333 9 Y HA 0.268 4.562 4.550 -0.427 0.000 0.319 9 Y C -0.641 175.177 175.900 -0.136 0.000 1.200 9 Y CA -0.521 57.328 58.100 -0.417 0.000 1.084 9 Y CB 0.759 38.377 38.460 -1.404 0.000 1.268 9 Y HN 0.875 nan 8.280 nan 0.000 0.422 10 E N 4.388 124.062 120.200 -0.877 0.000 2.269 10 E HA -0.229 3.866 4.350 -0.426 0.000 0.223 10 E C 1.081 177.546 176.600 -0.225 0.000 1.244 10 E CA 1.765 57.775 56.400 -0.651 0.000 0.713 10 E CB -1.413 27.701 29.700 -0.976 0.000 1.178 10 E HN 1.578 nan 8.360 nan 0.000 0.370 11 G N -0.191 108.556 108.800 -0.088 0.000 2.155 11 G HA2 -0.345 3.359 3.960 -0.426 0.000 0.257 11 G HA3 -0.345 3.359 3.960 -0.426 0.000 0.257 11 G C 0.018 175.012 174.900 0.156 0.000 0.983 11 G CA 0.976 46.101 45.100 0.042 0.000 0.676 11 G HN 0.512 nan 8.290 nan 0.000 0.528 12 H N -1.371 117.638 119.070 -0.103 0.000 2.771 12 H HA 0.744 5.043 4.556 -0.428 0.000 0.367 12 H C -0.140 175.025 175.328 -0.272 0.000 1.172 12 H CA -0.499 55.420 56.048 -0.215 0.000 1.186 12 H CB 1.664 31.326 29.762 -0.168 0.000 1.790 12 H HN 0.280 nan 8.280 nan 0.000 0.556 13 c N 2.534 120.748 118.600 -0.644 0.000 2.379 13 c HA 0.561 4.875 4.570 -0.426 0.000 0.323 13 c C -1.009 172.916 174.090 -0.275 0.000 1.262 13 c CA -0.853 55.163 56.329 -0.521 0.000 1.581 13 c CB -0.864 40.824 42.510 -1.370 0.000 2.221 13 c HN 0.599 nan 8.230 nan 0.000 0.497 14 Y N 0.979 121.519 120.300 0.400 0.000 2.499 14 Y HA 0.711 5.004 4.550 -0.429 0.000 0.347 14 Y C 0.065 176.135 175.900 0.283 0.000 0.987 14 Y CA -0.940 57.434 58.100 0.456 0.000 1.044 14 Y CB 1.395 40.106 38.460 0.419 0.000 1.245 14 Y HN 0.564 nan 8.280 nan 0.000 0.461 15 K N 3.297 123.790 120.400 0.156 0.000 2.588 15 K HA 0.477 4.542 4.320 -0.426 0.000 0.250 15 K C -3.421 173.100 176.600 -0.131 0.000 0.972 15 K CA -1.840 54.240 56.287 -0.345 0.000 0.821 15 K CB 2.321 33.962 32.500 -1.432 0.000 1.249 15 K HN 0.259 nan 8.250 nan 0.000 0.442 16 P HA 0.434 nan 4.420 nan 0.000 0.282 16 P C -1.215 176.000 177.300 -0.142 0.000 1.259 16 P CA -0.402 62.778 63.100 0.133 0.000 0.826 16 P CB 0.553 32.440 31.700 0.311 0.000 1.064 17 F N 0.457 120.250 119.950 -0.262 0.000 2.588 17 F HA 0.365 4.638 4.527 -0.423 0.000 0.310 17 F C 0.936 176.107 175.800 -1.049 0.000 1.082 17 F CA -0.480 57.160 58.000 -0.600 0.000 0.929 17 F CB 1.619 40.071 39.000 -0.913 0.000 1.254 17 F HN 0.249 nan 8.300 nan 0.000 0.455 18 N N 0.295 118.439 118.700 -0.928 0.000 2.282 18 N HA 0.052 4.536 4.740 -0.426 0.000 0.240 18 N C -0.777 174.417 175.510 -0.526 0.000 1.182 18 N CA -0.132 52.315 53.050 -1.005 0.000 0.874 18 N CB 0.093 37.759 38.487 -1.369 0.000 1.126 18 N HN 0.678 nan 8.380 nan 0.000 0.516 19 E N 2.960 122.921 120.200 -0.398 0.000 2.001 19 E HA 0.185 4.279 4.350 -0.426 0.000 0.279 19 E C -2.234 174.271 176.600 -0.159 0.000 1.045 19 E CA -1.944 54.312 56.400 -0.240 0.000 0.833 19 E CB 0.905 30.466 29.700 -0.230 0.000 1.077 19 E HN 0.311 nan 8.360 nan 0.000 0.397 20 P HA -0.074 nan 4.420 nan 0.000 0.258 20 P C -0.838 176.435 177.300 -0.044 0.000 1.187 20 P CA 0.602 63.626 63.100 -0.126 0.000 0.767 20 P CB 0.547 32.148 31.700 -0.166 0.000 0.770 21 K N 2.367 122.792 120.400 0.043 0.000 2.512 21 K HA 0.283 4.347 4.320 -0.426 0.000 0.263 21 K C 0.127 176.842 176.600 0.192 0.000 0.966 21 K CA -0.954 55.350 56.287 0.028 0.000 0.851 21 K CB 1.388 33.823 32.500 -0.109 0.000 1.395 21 K HN 0.362 nan 8.250 nan 0.000 0.440 22 N N -0.509 118.269 118.700 0.130 0.000 2.347 22 N HA 0.000 4.484 4.740 -0.426 0.000 0.253 22 N C 0.615 176.113 175.510 -0.021 0.000 1.274 22 N CA -0.384 52.816 53.050 0.251 0.000 0.941 22 N CB 0.255 38.805 38.487 0.104 0.000 1.200 22 N HN 0.734 nan 8.380 nan 0.000 0.514 23 W N 0.403 121.318 121.300 -0.642 0.000 2.315 23 W HA -0.183 4.336 4.660 -0.235 0.000 0.323 23 W C 2.280 178.409 176.519 -0.649 0.000 1.233 23 W CA 3.086 59.654 57.345 -1.296 0.000 1.267 23 W CB -0.712 27.857 29.460 -1.485 0.000 1.160 23 W HN 0.702 nan 8.180 nan 0.000 0.474 24 A N 0.086 122.866 122.820 -0.067 0.000 1.892 24 A HA -0.278 3.787 4.320 -0.426 0.000 0.218 24 A C 1.687 179.105 177.584 -0.277 0.000 1.188 24 A CA 2.354 54.347 52.037 -0.073 0.000 0.631 24 A CB -1.157 17.860 19.000 0.028 0.000 0.822 24 A HN 0.356 nan 8.150 nan 0.000 0.447 25 D N -0.166 120.085 120.400 -0.248 0.000 2.144 25 D HA -0.005 4.380 4.640 -0.426 0.000 0.200 25 D C 2.237 178.299 176.300 -0.398 0.000 0.978 25 D CA 1.417 55.272 54.000 -0.241 0.000 0.833 25 D CB -0.448 40.251 40.800 -0.169 0.000 0.961 25 D HN 0.434 nan 8.370 nan 0.000 0.470 26 A N 0.938 123.374 122.820 -0.640 0.000 1.858 26 A HA -0.220 3.844 4.320 -0.426 0.000 0.216 26 A C 2.157 179.233 177.584 -0.847 0.000 1.190 26 A CA 1.988 53.370 52.037 -1.091 0.000 0.617 26 A CB -0.610 17.678 19.000 -1.187 0.000 0.827 26 A HN 0.171 nan 8.150 nan 0.000 0.443 27 E N 0.754 120.431 120.200 -0.872 0.000 2.038 27 E HA -0.257 3.837 4.350 -0.426 0.000 0.195 27 E C 1.825 178.217 176.600 -0.346 0.000 1.000 27 E CA 2.059 58.063 56.400 -0.661 0.000 0.803 27 E CB -0.563 28.586 29.700 -0.918 0.000 0.750 27 E HN 0.610 nan 8.360 nan 0.000 0.448 28 N N -1.032 117.494 118.700 -0.292 0.000 2.104 28 N HA -0.190 4.294 4.740 -0.426 0.000 0.190 28 N C 1.662 177.085 175.510 -0.145 0.000 1.024 28 N CA 1.511 54.461 53.050 -0.167 0.000 0.853 28 N CB -0.524 37.888 38.487 -0.124 0.000 1.008 28 N HN 0.282 nan 8.380 nan 0.000 0.424 29 F N 0.561 120.321 119.950 -0.317 0.000 2.102 29 F HA -0.164 4.105 4.527 -0.430 0.000 0.298 29 F C 2.315 177.978 175.800 -0.229 0.000 1.105 29 F CA 1.182 59.015 58.000 -0.278 0.000 1.239 29 F CB -0.785 37.991 39.000 -0.375 0.000 0.991 29 F HN 0.134 nan 8.300 nan 0.000 0.474 30 c N 0.418 118.905 118.600 -0.189 0.000 2.413 30 c HA -0.226 4.088 4.570 -0.426 0.000 0.276 30 c C 2.965 176.963 174.090 -0.153 0.000 1.248 30 c CA 1.977 58.238 56.329 -0.113 0.000 1.742 30 c CB -1.617 40.900 42.510 0.013 0.000 2.017 30 c HN 0.723 nan 8.230 nan 0.000 0.481 31 T N -1.048 113.380 114.554 -0.209 0.000 2.881 31 T HA -0.230 3.865 4.350 -0.426 0.000 0.270 31 T C 1.402 175.974 174.700 -0.215 0.000 1.068 31 T CA 1.545 63.499 62.100 -0.242 0.000 1.131 31 T CB -0.454 68.288 68.868 -0.210 0.000 0.871 31 T HN 0.694 nan 8.240 nan 0.000 0.479 32 Q N -0.106 119.543 119.800 -0.253 0.000 2.425 32 Q HA 0.130 4.214 4.340 -0.426 0.000 0.204 32 Q C 2.246 178.107 176.000 -0.231 0.000 0.933 32 Q CA 0.254 55.908 55.803 -0.247 0.000 0.939 32 Q CB 0.137 28.709 28.738 -0.277 0.000 1.044 32 Q HN 0.456 nan 8.270 nan 0.000 0.513 33 Q N -0.570 119.115 119.800 -0.191 0.000 2.269 33 Q HA 0.046 4.130 4.340 -0.426 0.000 0.201 33 Q C 0.434 176.531 176.000 0.161 0.000 0.946 33 Q CA 1.032 56.863 55.803 0.048 0.000 0.877 33 Q CB 0.505 29.414 28.738 0.285 0.000 0.963 33 Q HN 0.310 nan 8.270 nan 0.000 0.472 34 H N -1.084 117.893 119.070 -0.154 0.000 3.024 34 H HA 0.087 4.386 4.556 -0.427 0.000 0.324 34 H C -1.016 174.051 175.328 -0.436 0.000 1.347 34 H CA -0.005 55.792 56.048 -0.417 0.000 1.182 34 H CB 1.305 30.536 29.762 -0.884 0.000 1.889 34 H HN 0.090 nan 8.280 nan 0.000 0.528 35 T N -0.275 113.967 114.554 -0.521 0.000 2.916 35 T HA 0.376 4.470 4.350 -0.426 0.000 0.303 35 T C 1.261 175.845 174.700 -0.193 0.000 1.025 35 T CA 0.967 62.881 62.100 -0.309 0.000 1.142 35 T CB 0.579 69.258 68.868 -0.315 0.000 0.947 35 T HN 1.063 nan 8.240 nan 0.000 0.544 36 G N 1.900 110.599 108.800 -0.167 0.000 2.179 36 G HA2 -0.288 3.417 3.960 -0.426 0.000 0.260 36 G HA3 -0.288 3.417 3.960 -0.426 0.000 0.260 36 G C 0.300 175.132 174.900 -0.112 0.000 0.977 36 G CA 0.298 45.344 45.100 -0.090 0.000 0.641 36 G HN 1.319 nan 8.290 nan 0.000 0.533 37 S N 0.743 116.333 115.700 -0.185 0.000 2.548 37 S HA 0.635 4.849 4.470 -0.426 0.000 0.277 37 S C 0.221 174.608 174.600 -0.355 0.000 1.315 37 S CA -0.161 58.012 58.200 -0.045 0.000 1.050 37 S CB 0.416 63.688 63.200 0.120 0.000 0.918 37 S HN 0.440 nan 8.310 nan 0.000 0.497 38 H N 1.912 121.070 119.070 0.148 0.000 2.942 38 H HA 0.362 4.661 4.556 -0.429 0.000 0.316 38 H C -0.551 174.835 175.328 0.097 0.000 1.323 38 H CA -0.731 55.355 56.048 0.065 0.000 1.144 38 H CB 0.622 30.412 29.762 0.046 0.000 1.866 38 H HN 0.471 nan 8.280 nan 0.000 0.545 39 L N 1.303 122.617 121.223 0.151 0.000 2.461 39 L HA 0.013 4.097 4.340 -0.426 0.000 0.272 39 L C 0.938 177.912 176.870 0.174 0.000 1.197 39 L CA -0.102 54.810 54.840 0.119 0.000 0.836 39 L CB 0.596 42.611 42.059 -0.073 0.000 1.105 39 L HN 0.216 nan 8.230 nan 0.000 0.477 40 V N 3.316 123.355 119.914 0.208 0.000 2.901 40 V HA 0.040 3.904 4.120 -0.426 0.000 0.307 40 V C 0.400 176.427 176.094 -0.111 0.000 1.084 40 V CA 0.183 62.562 62.300 0.132 0.000 1.184 40 V CB 1.340 33.283 31.823 0.201 0.000 0.941 40 V HN 0.921 nan 8.190 nan 0.000 0.493 41 S N 6.490 122.152 115.700 -0.063 0.000 2.526 41 S HA 0.679 4.893 4.470 -0.426 0.000 0.293 41 S C -0.997 173.625 174.600 0.036 0.000 1.092 41 S CA -0.687 57.446 58.200 -0.111 0.000 0.980 41 S CB 1.543 64.775 63.200 0.052 0.000 1.048 41 S HN 0.516 nan 8.310 nan 0.000 0.483 42 F N 1.358 121.393 119.950 0.141 0.000 2.402 42 F HA 0.374 4.651 4.527 -0.417 0.000 0.355 42 F C 1.013 176.949 175.800 0.226 0.000 1.123 42 F CA -0.827 57.291 58.000 0.196 0.000 1.021 42 F CB 1.944 41.089 39.000 0.243 0.000 1.160 42 F HN 0.555 nan 8.300 nan 0.000 0.451 43 Q N 1.411 121.433 119.800 0.369 0.000 2.319 43 Q HA 0.125 4.209 4.340 -0.426 0.000 0.209 43 Q C -0.092 176.015 176.000 0.179 0.000 0.884 43 Q CA -0.035 55.910 55.803 0.237 0.000 0.938 43 Q CB 0.845 29.680 28.738 0.160 0.000 1.098 43 Q HN 0.660 nan 8.270 nan 0.000 0.517 44 S N -3.825 111.979 115.700 0.174 0.000 2.611 44 S HA 0.312 4.527 4.470 -0.426 0.000 0.268 44 S C 0.398 175.006 174.600 0.013 0.000 1.156 44 S CA -0.462 57.789 58.200 0.085 0.000 0.817 44 S CB 0.866 64.108 63.200 0.070 0.000 1.122 44 S HN -0.099 nan 8.310 nan 0.000 0.466 45 T N 1.354 115.892 114.554 -0.027 0.000 2.857 45 T HA 0.014 4.108 4.350 -0.426 0.000 0.266 45 T C 1.323 175.949 174.700 -0.123 0.000 1.048 45 T CA 1.977 64.024 62.100 -0.088 0.000 1.139 45 T CB -0.496 68.330 68.868 -0.069 0.000 0.874 45 T HN 0.697 nan 8.240 nan 0.000 0.455 46 E N 1.274 121.437 120.200 -0.062 0.000 2.077 46 E HA -0.109 3.985 4.350 -0.426 0.000 0.193 46 E C 2.121 178.604 176.600 -0.195 0.000 0.989 46 E CA 0.977 57.338 56.400 -0.065 0.000 0.800 46 E CB -0.197 29.539 29.700 0.059 0.000 0.746 46 E HN 0.631 nan 8.360 nan 0.000 0.452 47 E N 0.315 120.442 120.200 -0.121 0.000 2.077 47 E HA -0.200 3.894 4.350 -0.426 0.000 0.193 47 E C 1.966 178.316 176.600 -0.416 0.000 0.989 47 E CA 1.077 57.341 56.400 -0.226 0.000 0.800 47 E CB -0.116 29.683 29.700 0.166 0.000 0.746 47 E HN 0.234 nan 8.360 nan 0.000 0.452 48 A N 1.464 123.931 122.820 -0.588 0.000 1.883 48 A HA -0.230 3.834 4.320 -0.426 0.000 0.217 48 A C 1.928 179.136 177.584 -0.625 0.000 1.186 48 A CA 1.911 53.306 52.037 -1.069 0.000 0.624 48 A CB -0.644 17.831 19.000 -0.876 0.000 0.822 48 A HN 0.321 nan 8.150 nan 0.000 0.444 49 D N -1.229 118.942 120.400 -0.382 0.000 2.144 49 D HA -0.137 4.247 4.640 -0.426 0.000 0.199 49 D C 1.635 177.774 176.300 -0.268 0.000 0.984 49 D CA 1.280 55.121 54.000 -0.265 0.000 0.834 49 D CB -0.394 40.300 40.800 -0.177 0.000 0.955 49 D HN 0.461 nan 8.370 nan 0.000 0.465 50 F N 1.838 121.497 119.950 -0.485 0.000 2.046 50 F HA -0.254 4.016 4.527 -0.428 0.000 0.297 50 F C 2.293 177.840 175.800 -0.421 0.000 1.123 50 F CA 1.259 58.937 58.000 -0.536 0.000 1.199 50 F CB -0.521 37.881 39.000 -0.997 0.000 0.972 50 F HN -0.226 nan 8.300 nan 0.000 0.474 51 V N -0.154 119.521 119.914 -0.399 0.000 2.392 51 V HA -0.310 3.554 4.120 -0.426 0.000 0.249 51 V C 2.402 178.352 176.094 -0.241 0.000 1.059 51 V CA 1.637 63.758 62.300 -0.300 0.000 1.051 51 V CB -0.924 30.903 31.823 0.007 0.000 0.658 51 V HN 0.339 nan 8.190 nan 0.000 0.455 52 V N -0.579 119.177 119.914 -0.264 0.000 2.295 52 V HA -0.244 3.620 4.120 -0.426 0.000 0.246 52 V C 2.530 178.576 176.094 -0.081 0.000 1.049 52 V CA 1.947 64.196 62.300 -0.085 0.000 1.024 52 V CB -0.641 31.119 31.823 -0.104 0.000 0.648 52 V HN 0.425 nan 8.190 nan 0.000 0.447 53 K N -0.082 120.208 120.400 -0.182 0.000 2.026 53 K HA -0.141 3.923 4.320 -0.426 0.000 0.208 53 K C 1.896 178.392 176.600 -0.174 0.000 1.048 53 K CA 1.294 57.496 56.287 -0.142 0.000 0.929 53 K CB -0.924 31.450 32.500 -0.209 0.000 0.713 53 K HN 0.329 nan 8.250 nan 0.000 0.439 54 L N 0.458 121.464 121.223 -0.363 0.000 2.012 54 L HA -0.167 3.917 4.340 -0.426 0.000 0.210 54 L C 1.976 178.718 176.870 -0.213 0.000 1.073 54 L CA 2.299 56.925 54.840 -0.357 0.000 0.748 54 L CB -1.001 40.760 42.059 -0.497 0.000 0.891 54 L HN 0.185 nan 8.230 nan 0.000 0.431 55 A N -1.174 121.536 122.820 -0.184 0.000 1.902 55 A HA -0.240 3.824 4.320 -0.426 0.000 0.217 55 A C 2.258 179.788 177.584 -0.091 0.000 1.181 55 A CA 1.825 53.708 52.037 -0.256 0.000 0.623 55 A CB -1.163 17.405 19.000 -0.720 0.000 0.818 55 A HN 0.539 nan 8.150 nan 0.000 0.443 56 F N 0.881 120.740 119.950 -0.152 0.000 2.075 56 F HA -0.179 4.091 4.527 -0.429 0.000 0.297 56 F C 2.519 178.284 175.800 -0.059 0.000 1.113 56 F CA 2.164 60.140 58.000 -0.041 0.000 1.218 56 F CB -0.543 38.446 39.000 -0.019 0.000 0.984 56 F HN 0.322 nan 8.300 nan 0.000 0.472 57 Q N -0.934 118.796 119.800 -0.118 0.000 2.364 57 Q HA -0.137 3.947 4.340 -0.426 0.000 0.209 57 Q C 1.780 177.591 176.000 -0.315 0.000 0.977 57 Q CA 1.765 57.429 55.803 -0.232 0.000 0.885 57 Q CB -0.325 28.332 28.738 -0.134 0.000 0.941 57 Q HN 0.428 nan 8.270 nan 0.000 0.464 58 T N -0.781 113.559 114.554 -0.356 0.000 3.004 58 T HA 0.073 4.167 4.350 -0.426 0.000 0.243 58 T C 0.816 175.041 174.700 -0.792 0.000 1.020 58 T CA 0.584 62.311 62.100 -0.622 0.000 1.145 58 T CB 0.112 68.516 68.868 -0.773 0.000 0.876 58 T HN 0.185 nan 8.240 nan 0.000 0.449 59 F N 1.126 121.026 119.950 -0.083 0.000 2.724 59 F HA 0.267 4.541 4.527 -0.422 0.000 0.310 59 F C 0.402 176.164 175.800 -0.063 0.000 1.107 59 F CA -0.821 57.164 58.000 -0.024 0.000 1.218 59 F CB 0.218 39.287 39.000 0.115 0.000 1.042 59 F HN -0.079 nan 8.300 nan 0.000 0.540 60 D N -0.413 119.892 120.400 -0.158 0.000 3.245 60 D HA -0.361 4.023 4.640 -0.426 0.000 0.196 60 D C -0.182 176.319 176.300 0.336 0.000 1.370 60 D CA 0.973 54.794 54.000 -0.299 0.000 1.087 60 D CB -1.031 39.670 40.800 -0.164 0.000 0.612 60 D HN 0.134 nan 8.370 nan 0.000 0.704 61 Y N 2.836 123.319 120.300 0.304 0.000 2.677 61 Y HA 0.363 4.660 4.550 -0.422 0.000 0.335 61 Y C 0.927 176.950 175.900 0.206 0.000 1.162 61 Y CA 1.593 59.876 58.100 0.305 0.000 1.483 61 Y CB -0.076 38.515 38.460 0.219 0.000 1.209 61 Y HN 0.529 nan 8.280 nan 0.000 0.528 62 G N 5.384 113.860 108.800 -0.539 0.000 2.338 62 G HA2 0.377 4.082 3.960 -0.426 0.000 0.295 62 G HA3 0.377 4.082 3.960 -0.426 0.000 0.295 62 G C -1.765 172.885 174.900 -0.416 0.000 1.461 62 G CA -0.609 44.136 45.100 -0.593 0.000 0.817 62 G HN 0.858 nan 8.290 nan 0.000 0.556 63 I N -2.173 118.034 120.570 -0.606 0.000 2.392 63 I HA 0.866 4.780 4.170 -0.426 0.000 0.295 63 I C -1.292 174.384 176.117 -0.736 0.000 0.985 63 I CA -1.000 60.006 61.300 -0.489 0.000 1.221 63 I CB 1.538 39.126 38.000 -0.687 0.000 1.366 63 I HN 0.187 nan 8.210 nan 0.000 0.467 64 F N 3.916 123.487 119.950 -0.633 0.000 2.529 64 F HA 0.458 4.728 4.527 -0.428 0.000 0.320 64 F C -0.299 175.404 175.800 -0.161 0.000 1.118 64 F CA -0.609 57.083 58.000 -0.512 0.000 0.915 64 F CB 1.208 39.792 39.000 -0.693 0.000 1.161 64 F HN 0.552 nan 8.300 nan 0.000 0.445 65 W N 4.356 125.785 121.300 0.214 0.000 2.170 65 W HA 0.360 4.843 4.660 -0.296 0.000 0.342 65 W C 0.342 177.076 176.519 0.358 0.000 1.294 65 W CA -0.463 57.052 57.345 0.283 0.000 1.246 65 W CB 0.597 30.138 29.460 0.134 0.000 1.156 65 W HN 0.351 nan 8.180 nan 0.000 0.572 66 M N 1.587 121.595 119.600 0.681 0.000 2.662 66 M HA 0.441 4.665 4.480 -0.426 0.000 0.310 66 M C 0.933 177.434 176.300 0.336 0.000 1.204 66 M CA -0.459 55.033 55.300 0.319 0.000 0.891 66 M CB 1.731 34.392 32.600 0.103 0.000 1.732 66 M HN 0.519 nan 8.290 nan 0.000 0.467 67 G N 2.718 111.596 108.800 0.130 0.000 3.352 67 G HA2 0.317 4.021 3.960 -0.426 0.000 0.236 67 G HA3 0.317 4.021 3.960 -0.426 0.000 0.236 67 G C -0.728 174.302 174.900 0.216 0.000 1.324 67 G CA 0.068 45.312 45.100 0.240 0.000 1.404 67 G HN 0.304 nan 8.290 nan 0.000 0.542 68 L N 1.526 122.820 121.223 0.118 0.000 2.356 68 L HA 0.630 4.714 4.340 -0.426 0.000 0.277 68 L C 0.054 176.596 176.870 -0.546 0.000 0.996 68 L CA -0.902 53.833 54.840 -0.174 0.000 0.822 68 L CB 1.923 43.853 42.059 -0.215 0.000 1.256 68 L HN 0.163 nan 8.230 nan 0.000 0.413 69 S N 1.733 116.976 115.700 -0.760 0.000 2.627 69 S HA 0.641 4.856 4.470 -0.426 0.000 0.283 69 S C -0.507 173.711 174.600 -0.636 0.000 1.127 69 S CA -0.974 56.569 58.200 -1.095 0.000 0.863 69 S CB 1.885 63.886 63.200 -1.999 0.000 1.121 69 S HN 0.511 nan 8.310 nan 0.000 0.479 70 K N 0.627 120.701 120.400 -0.543 0.000 3.156 70 K HA -0.166 3.898 4.320 -0.426 0.000 0.266 70 K C 0.929 177.351 176.600 -0.297 0.000 0.966 70 K CA 0.680 56.764 56.287 -0.337 0.000 0.719 70 K CB -1.710 30.625 32.500 -0.276 0.000 1.333 70 K HN 0.726 nan 8.250 nan 0.000 0.468 71 I N -2.832 117.482 120.570 -0.426 0.000 2.423 71 I HA -0.176 3.738 4.170 -0.426 0.000 0.254 71 I C 1.223 177.085 176.117 -0.424 0.000 1.151 71 I CA 1.112 62.097 61.300 -0.526 0.000 1.421 71 I CB -0.704 36.796 38.000 -0.833 0.000 1.079 71 I HN 0.332 nan 8.210 nan 0.000 0.431 72 W N 0.541 121.869 121.300 0.047 0.000 2.702 72 W HA 0.312 4.750 4.660 -0.369 0.000 0.369 72 W C 1.492 178.128 176.519 0.195 0.000 0.987 72 W CA -0.586 56.824 57.345 0.109 0.000 1.702 72 W CB -1.286 28.314 29.460 0.233 0.000 1.138 72 W HN 0.210 nan 8.180 nan 0.000 0.552 73 N N 1.221 120.036 118.700 0.190 0.000 2.166 73 N HA -0.184 4.300 4.740 -0.426 0.000 0.186 73 N C 1.305 176.897 175.510 0.137 0.000 1.019 73 N CA 1.533 54.635 53.050 0.088 0.000 0.856 73 N CB -0.214 38.238 38.487 -0.059 0.000 0.993 73 N HN 0.235 nan 8.380 nan 0.000 0.426 74 Q N -0.564 119.299 119.800 0.104 0.000 2.222 74 Q HA 0.249 4.333 4.340 -0.426 0.000 0.206 74 Q C -0.382 175.660 176.000 0.070 0.000 0.877 74 Q CA -0.297 55.552 55.803 0.077 0.000 0.958 74 Q CB 0.444 29.197 28.738 0.025 0.000 1.075 74 Q HN 0.284 nan 8.270 nan 0.000 0.483 75 C N 1.163 120.513 119.300 0.082 0.000 2.639 75 C HA 0.055 4.259 4.460 -0.426 0.000 0.360 75 C C 1.092 175.986 174.990 -0.160 0.000 1.351 75 C CA -0.493 58.447 59.018 -0.130 0.000 2.408 75 C CB 0.005 27.492 27.740 -0.421 0.000 2.517 75 C HN 0.514 nan 8.230 nan 0.000 0.696 76 N N 0.534 119.097 118.700 -0.228 0.000 2.868 76 N HA 0.133 4.617 4.740 -0.426 0.000 0.252 76 N C -1.218 174.196 175.510 -0.161 0.000 1.130 76 N CA -0.414 52.567 53.050 -0.114 0.000 1.026 76 N CB 0.180 38.619 38.487 -0.081 0.000 1.335 76 N HN 0.599 nan 8.380 nan 0.000 0.516 77 W N 2.572 123.879 121.300 0.011 0.000 2.356 77 W HA 0.222 4.618 4.660 -0.441 0.000 0.311 77 W C 0.243 176.714 176.519 -0.081 0.000 1.328 77 W CA -0.484 56.847 57.345 -0.023 0.000 1.251 77 W CB 0.691 30.183 29.460 0.053 0.000 1.280 77 W HN 0.170 nan 8.180 nan 0.000 0.524 78 Q N 2.372 122.222 119.800 0.084 0.000 2.389 78 Q HA 0.237 4.321 4.340 -0.426 0.000 0.277 78 Q C -1.152 174.846 176.000 -0.005 0.000 1.082 78 Q CA -1.163 54.659 55.803 0.031 0.000 0.810 78 Q CB 1.625 30.401 28.738 0.063 0.000 1.374 78 Q HN 0.535 nan 8.270 nan 0.000 0.422 79 W N 1.198 122.554 121.300 0.093 0.000 2.218 79 W HA 0.086 4.494 4.660 -0.419 0.000 0.326 79 W C 1.655 178.201 176.519 0.046 0.000 1.276 79 W CA 0.017 57.399 57.345 0.062 0.000 1.210 79 W CB 0.904 30.390 29.460 0.045 0.000 1.143 79 W HN 0.728 nan 8.180 nan 0.000 0.563 80 S N 0.540 116.425 115.700 0.309 0.000 2.474 80 S HA -0.242 3.973 4.470 -0.426 0.000 0.235 80 S C 1.168 175.853 174.600 0.141 0.000 0.997 80 S CA 1.260 59.564 58.200 0.172 0.000 0.949 80 S CB -0.340 62.939 63.200 0.132 0.000 0.766 80 S HN 0.651 nan 8.310 nan 0.000 0.517 81 N N 1.350 120.146 118.700 0.160 0.000 2.268 81 N HA 0.321 4.805 4.740 -0.426 0.000 0.204 81 N C 0.828 176.392 175.510 0.090 0.000 1.124 81 N CA 0.440 53.540 53.050 0.083 0.000 0.838 81 N CB -0.021 38.479 38.487 0.021 0.000 0.994 81 N HN 0.615 nan 8.380 nan 0.000 0.489 82 A N -1.661 121.245 122.820 0.143 0.000 3.153 82 A HA -0.166 3.898 4.320 -0.426 0.000 0.265 82 A C 0.875 178.547 177.584 0.148 0.000 1.212 82 A CA 0.839 52.956 52.037 0.133 0.000 1.018 82 A CB -2.313 16.736 19.000 0.081 0.000 1.130 82 A HN 1.037 nan 8.150 nan 0.000 0.873 83 A N -0.981 121.937 122.820 0.163 0.000 2.445 83 A HA 0.538 4.603 4.320 -0.426 0.000 0.242 83 A C 0.401 178.150 177.584 0.274 0.000 1.075 83 A CA 0.864 52.974 52.037 0.122 0.000 0.777 83 A CB 0.007 18.963 19.000 -0.074 0.000 1.013 83 A HN 1.686 nan 8.150 nan 0.000 0.493 84 M N 1.778 121.497 119.600 0.198 0.000 2.228 84 M HA 0.309 4.533 4.480 -0.426 0.000 0.351 84 M C -0.473 176.026 176.300 0.333 0.000 1.233 84 M CA -0.493 54.940 55.300 0.221 0.000 1.129 84 M CB 0.280 32.964 32.600 0.139 0.000 1.604 84 M HN 0.551 nan 8.290 nan 0.000 0.457 85 L N 7.174 128.586 121.223 0.316 0.000 2.312 85 L HA 0.327 4.411 4.340 -0.426 0.000 0.287 85 L C -0.095 176.915 176.870 0.234 0.000 1.091 85 L CA 0.640 55.673 54.840 0.321 0.000 0.846 85 L CB -0.317 41.828 42.059 0.144 0.000 1.219 85 L HN 0.773 nan 8.230 nan 0.000 0.439 86 K N 3.927 124.482 120.400 0.259 0.000 2.448 86 K HA 0.120 4.184 4.320 -0.426 0.000 0.220 86 K C -0.351 176.365 176.600 0.192 0.000 1.259 86 K CA 0.179 56.580 56.287 0.190 0.000 0.810 86 K CB -0.449 32.153 32.500 0.169 0.000 1.540 86 K HN 0.406 nan 8.250 nan 0.000 0.434 87 Y N 3.757 124.127 120.300 0.117 0.000 2.526 87 Y HA 0.155 4.452 4.550 -0.421 0.000 0.330 87 Y C 0.053 176.006 175.900 0.088 0.000 1.156 87 Y CA 0.192 58.344 58.100 0.087 0.000 1.419 87 Y CB 0.436 38.932 38.460 0.061 0.000 1.250 87 Y HN 0.258 nan 8.280 nan 0.000 0.540 88 T N 1.974 116.127 114.554 -0.669 0.000 2.883 88 T HA 0.408 4.502 4.350 -0.426 0.000 0.301 88 T C -1.301 172.967 174.700 -0.721 0.000 1.158 88 T CA -0.923 60.833 62.100 -0.574 0.000 1.007 88 T CB 1.880 70.610 68.868 -0.231 0.000 1.186 88 T HN 0.522 nan 8.240 nan 0.000 0.499 89 D N 0.577 120.642 120.400 -0.559 0.000 3.118 89 D HA 0.259 4.643 4.640 -0.426 0.000 0.286 89 D C -1.379 174.791 176.300 -0.216 0.000 1.255 89 D CA -0.414 53.400 54.000 -0.310 0.000 0.748 89 D CB -0.064 40.614 40.800 -0.203 0.000 1.332 89 D HN 0.570 nan 8.370 nan 0.000 0.575 90 W N 1.286 122.501 121.300 -0.142 0.000 2.210 90 W HA 0.419 4.843 4.660 -0.393 0.000 0.330 90 W C 1.580 178.066 176.519 -0.054 0.000 1.334 90 W CA -0.439 56.838 57.345 -0.113 0.000 1.227 90 W CB 0.781 30.159 29.460 -0.137 0.000 1.178 90 W HN 0.283 nan 8.180 nan 0.000 0.560 91 A N 1.883 124.830 122.820 0.212 0.000 1.930 91 A HA -0.031 4.034 4.320 -0.426 0.000 0.215 91 A C 0.597 178.263 177.584 0.138 0.000 1.176 91 A CA 1.069 53.191 52.037 0.143 0.000 0.632 91 A CB -0.085 18.995 19.000 0.133 0.000 0.819 91 A HN 0.537 nan 8.150 nan 0.000 0.445 92 E N -1.128 119.187 120.200 0.192 0.000 2.234 92 E HA 0.243 4.337 4.350 -0.426 0.000 0.266 92 E C 0.015 176.645 176.600 0.050 0.000 0.877 92 E CA -0.384 56.063 56.400 0.078 0.000 0.758 92 E CB 1.799 31.493 29.700 -0.010 0.000 1.170 92 E HN 0.475 nan 8.360 nan 0.000 0.415 93 E N 1.385 121.549 120.200 -0.059 0.000 2.076 93 E HA -0.002 4.092 4.350 -0.426 0.000 0.190 93 E C -0.254 176.220 176.600 -0.209 0.000 0.979 93 E CA 0.762 57.056 56.400 -0.176 0.000 0.807 93 E CB 0.441 30.058 29.700 -0.138 0.000 0.761 93 E HN 0.256 nan 8.360 nan 0.000 0.454 94 S N -1.355 114.258 115.700 -0.144 0.000 2.546 94 S HA 0.453 4.667 4.470 -0.426 0.000 0.274 94 S C -1.554 172.972 174.600 -0.125 0.000 1.121 94 S CA -0.679 57.449 58.200 -0.121 0.000 0.887 94 S CB 1.251 64.335 63.200 -0.193 0.000 1.094 94 S HN 0.152 nan 8.310 nan 0.000 0.474 95 Y N 0.204 120.412 120.300 -0.152 0.000 2.446 95 Y HA 0.618 4.926 4.550 -0.404 0.000 0.338 95 Y C 0.171 175.873 175.900 -0.330 0.000 1.055 95 Y CA -0.454 57.554 58.100 -0.154 0.000 1.101 95 Y CB 1.442 39.797 38.460 -0.175 0.000 1.221 95 Y HN 0.680 nan 8.280 nan 0.000 0.460 96 c N 1.717 120.282 118.600 -0.058 0.000 2.848 96 c HA 0.758 5.072 4.570 -0.426 0.000 0.317 96 c C -0.622 173.580 174.090 0.187 0.000 1.260 96 c CA -1.010 55.207 56.329 -0.187 0.000 1.656 96 c CB 1.731 43.947 42.510 -0.490 0.000 2.174 96 c HN 0.530 nan 8.230 nan 0.000 0.479 97 V N 2.302 122.302 119.914 0.143 0.000 2.472 97 V HA 0.571 4.435 4.120 -0.426 0.000 0.290 97 V C -0.615 175.772 176.094 0.489 0.000 1.037 97 V CA -0.266 62.167 62.300 0.221 0.000 0.908 97 V CB 0.880 32.683 31.823 -0.033 0.000 0.985 97 V HN 0.902 nan 8.190 nan 0.000 0.454 98 Y N 3.745 124.251 120.300 0.343 0.000 2.669 98 Y HA 0.915 5.195 4.550 -0.450 0.000 0.335 98 Y C -1.131 174.987 175.900 0.364 0.000 1.116 98 Y CA -2.113 56.176 58.100 0.316 0.000 1.081 98 Y CB 1.781 40.253 38.460 0.019 0.000 1.297 98 Y HN 0.559 nan 8.280 nan 0.000 0.484 99 F N -1.014 119.161 119.950 0.375 0.000 2.626 99 F HA 0.776 5.044 4.527 -0.432 0.000 0.311 99 F C -1.534 174.530 175.800 0.441 0.000 1.088 99 F CA -1.785 56.388 58.000 0.289 0.000 0.949 99 F CB 1.886 41.075 39.000 0.316 0.000 1.322 99 F HN 0.452 nan 8.300 nan 0.000 0.461 100 K N 0.808 121.444 120.400 0.393 0.000 2.130 100 K HA 0.335 4.399 4.320 -0.426 0.000 0.268 100 K C 0.538 177.342 176.600 0.340 0.000 0.983 100 K CA -0.254 56.199 56.287 0.278 0.000 0.893 100 K CB 1.749 34.447 32.500 0.330 0.000 1.066 100 K HN 0.828 nan 8.250 nan 0.000 0.450 101 S N -0.304 115.554 115.700 0.263 0.000 2.641 101 S HA -0.120 4.094 4.470 -0.426 0.000 0.239 101 S C 1.360 176.059 174.600 0.165 0.000 0.972 101 S CA 1.151 59.508 58.200 0.262 0.000 0.954 101 S CB -0.686 62.695 63.200 0.302 0.000 0.767 101 S HN 0.794 nan 8.310 nan 0.000 0.539 102 T N -1.030 113.612 114.554 0.147 0.000 3.022 102 T HA 0.209 4.303 4.350 -0.426 0.000 0.250 102 T C 0.325 175.013 174.700 -0.019 0.000 1.060 102 T CA -0.149 61.917 62.100 -0.056 0.000 1.013 102 T CB -0.306 68.566 68.868 0.007 0.000 0.982 102 T HN 0.631 nan 8.240 nan 0.000 0.508 103 N N 1.124 119.883 118.700 0.098 0.000 3.043 103 N HA 0.089 4.573 4.740 -0.426 0.000 0.243 103 N C -1.058 174.534 175.510 0.136 0.000 1.347 103 N CA -0.511 52.583 53.050 0.072 0.000 0.896 103 N CB 0.674 39.197 38.487 0.059 0.000 1.501 103 N HN 0.107 nan 8.380 nan 0.000 0.504 104 N N -0.312 118.414 118.700 0.044 0.000 2.501 104 N HA -0.022 4.463 4.740 -0.426 0.000 0.195 104 N C -0.550 175.060 175.510 0.167 0.000 1.213 104 N CA 0.256 53.319 53.050 0.021 0.000 0.864 104 N CB 0.114 38.533 38.487 -0.113 0.000 0.999 104 N HN 0.328 nan 8.380 nan 0.000 0.454 105 K N 0.714 121.233 120.400 0.197 0.000 2.249 105 K HA 0.080 4.144 4.320 -0.426 0.000 0.280 105 K C -0.351 176.490 176.600 0.401 0.000 1.033 105 K CA -0.327 56.091 56.287 0.219 0.000 0.946 105 K CB 0.368 32.943 32.500 0.125 0.000 1.005 105 K HN 0.194 nan 8.250 nan 0.000 0.469 106 W N 3.042 124.392 121.300 0.084 0.000 2.266 106 W HA 0.228 4.640 4.660 -0.412 0.000 0.317 106 W C 0.689 177.187 176.519 -0.034 0.000 1.310 106 W CA -0.376 57.013 57.345 0.074 0.000 1.207 106 W CB -0.019 29.502 29.460 0.102 0.000 1.199 106 W HN 0.333 nan 8.180 nan 0.000 0.544 107 R N 1.496 121.978 120.500 -0.031 0.000 2.854 107 R HA 0.647 4.731 4.340 -0.426 0.000 0.271 107 R C -0.443 175.732 176.300 -0.208 0.000 0.994 107 R CA -0.977 54.966 56.100 -0.261 0.000 0.945 107 R CB 2.060 31.907 30.300 -0.755 0.000 1.194 107 R HN 0.405 nan 8.270 nan 0.000 0.476 108 S N 1.018 116.794 115.700 0.126 0.000 2.503 108 S HA 0.787 5.001 4.470 -0.426 0.000 0.301 108 S C -0.624 174.372 174.600 0.660 0.000 1.087 108 S CA -0.676 57.750 58.200 0.376 0.000 1.042 108 S CB 1.501 64.917 63.200 0.361 0.000 1.043 108 S HN 0.493 nan 8.310 nan 0.000 0.489 109 I N 0.822 121.808 120.570 0.693 0.000 3.093 109 I HA 0.483 4.397 4.170 -0.426 0.000 0.308 109 I C -0.131 176.051 176.117 0.107 0.000 1.303 109 I CA -0.051 61.529 61.300 0.467 0.000 0.975 109 I CB 2.258 40.449 38.000 0.318 0.000 1.286 109 I HN 0.901 nan 8.210 nan 0.000 0.459 110 T N 3.294 117.693 114.554 -0.259 0.000 2.934 110 T HA 0.034 4.128 4.350 -0.426 0.000 0.306 110 T C 1.216 175.919 174.700 0.004 0.000 1.042 110 T CA 0.263 62.130 62.100 -0.388 0.000 1.145 110 T CB 0.069 68.750 68.868 -0.312 0.000 0.982 110 T HN 0.737 nan 8.240 nan 0.000 0.544 111 c N 4.738 123.290 118.600 -0.080 0.000 2.430 111 c HA 0.017 4.331 4.570 -0.426 0.000 0.288 111 c C 2.516 176.643 174.090 0.062 0.000 1.448 111 c CA 0.144 56.438 56.329 -0.058 0.000 1.784 111 c CB -1.326 41.036 42.510 -0.245 0.000 1.776 111 c HN 0.867 nan 8.230 nan 0.000 0.547 112 R N -0.409 120.118 120.500 0.044 0.000 2.193 112 R HA 0.053 4.137 4.340 -0.426 0.000 0.213 112 R C 0.994 177.368 176.300 0.124 0.000 1.055 112 R CA 0.129 56.261 56.100 0.054 0.000 0.995 112 R CB -0.269 30.031 30.300 0.001 0.000 0.893 112 R HN 0.391 nan 8.270 nan 0.000 0.459 113 M N 1.538 121.249 119.600 0.184 0.000 2.247 113 M HA 0.010 4.234 4.480 -0.426 0.000 0.318 113 M C -0.334 176.067 176.300 0.169 0.000 1.054 113 M CA 0.540 55.911 55.300 0.118 0.000 1.117 113 M CB 0.349 32.958 32.600 0.015 0.000 1.515 113 M HN -0.055 nan 8.290 nan 0.000 0.442 114 I N 4.069 124.624 120.570 -0.025 0.000 2.359 114 I HA 0.658 4.572 4.170 -0.426 0.000 0.294 114 I C -0.151 175.801 176.117 -0.274 0.000 0.987 114 I CA -0.378 60.889 61.300 -0.054 0.000 1.225 114 I CB 0.944 38.897 38.000 -0.080 0.000 1.366 114 I HN 0.860 nan 8.210 nan 0.000 0.466 115 A N 5.504 128.125 122.820 -0.331 0.000 2.581 115 A HA 0.587 4.651 4.320 -0.426 0.000 0.290 115 A C -1.069 176.244 177.584 -0.451 0.000 1.119 115 A CA -0.873 50.786 52.037 -0.629 0.000 0.670 115 A CB 1.244 19.529 19.000 -1.192 0.000 1.280 115 A HN 0.589 nan 8.150 nan 0.000 0.425 116 N N -0.705 117.577 118.700 -0.697 0.000 2.366 116 N HA 0.792 5.277 4.740 -0.426 0.000 0.277 116 N C -0.622 174.760 175.510 -0.213 0.000 1.275 116 N CA 0.606 53.235 53.050 -0.702 0.000 0.964 116 N CB 0.251 37.817 38.487 -1.535 0.000 1.167 116 N HN 0.738 nan 8.380 nan 0.000 0.568 117 F N -3.551 116.377 119.950 -0.037 0.000 2.817 117 F HA 0.630 4.908 4.527 -0.416 0.000 0.317 117 F C -1.513 174.604 175.800 0.528 0.000 1.168 117 F CA -1.174 57.014 58.000 0.313 0.000 0.911 117 F CB 0.739 39.884 39.000 0.241 0.000 1.337 117 F HN 0.044 nan 8.300 nan 0.000 0.464 118 V N 0.962 121.311 119.914 0.725 0.000 2.638 118 V HA 0.539 4.403 4.120 -0.426 0.000 0.306 118 V C -0.625 175.832 176.094 0.606 0.000 1.052 118 V CA -0.757 61.909 62.300 0.611 0.000 0.885 118 V CB 1.512 33.674 31.823 0.565 0.000 0.999 118 V HN 1.117 nan 8.190 nan 0.000 0.424 119 c N 3.388 122.351 118.600 0.605 0.000 2.358 119 c HA 0.837 5.151 4.570 -0.426 0.000 0.354 119 c C 0.109 174.534 174.090 0.558 0.000 1.183 119 c CA -0.382 56.283 56.329 0.560 0.000 2.150 119 c CB 1.019 43.911 42.510 0.636 0.000 2.361 119 c HN 1.026 nan 8.230 nan 0.000 0.535 120 E N 0.775 121.249 120.200 0.457 0.000 2.372 120 E HA 0.700 4.794 4.350 -0.426 0.000 0.279 120 E C -1.733 174.973 176.600 0.175 0.000 0.946 120 E CA -0.440 56.073 56.400 0.188 0.000 0.769 120 E CB 1.768 31.463 29.700 -0.008 0.000 1.230 120 E HN 0.642 nan 8.360 nan 0.000 0.442 121 F N 0.275 120.127 119.950 -0.164 0.000 2.668 121 F HA 0.405 4.675 4.527 -0.429 0.000 0.309 121 F C -1.317 174.202 175.800 -0.469 0.000 1.117 121 F CA -1.049 56.791 58.000 -0.267 0.000 0.951 121 F CB 1.401 40.201 39.000 -0.334 0.000 1.323 121 F HN 0.412 nan 8.300 nan 0.000 0.451 122 Q N 2.335 122.002 119.800 -0.222 0.000 2.288 122 Q HA 0.667 4.752 4.340 -0.426 0.000 0.258 122 Q C -0.300 175.650 176.000 -0.085 0.000 0.957 122 Q CA -0.459 55.044 55.803 -0.500 0.000 0.919 122 Q CB 1.467 30.001 28.738 -0.341 0.000 1.185 122 Q HN 1.022 nan 8.270 nan 0.000 0.408 123 A N 0.000 122.723 122.820 -0.162 0.000 2.254 123 A HA 0.000 4.064 4.320 -0.426 0.000 0.244 123 A CA 0.000 52.040 52.037 0.005 0.000 0.836 123 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486