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 3kby_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHXFNXLEQ QIIHSQDXAH FRSEFFYVNH EHRENYEALL IYYKNSIDNP DATA SEQUENCE IVDGACYILA LPEIFNSVDV FESELPFSWV YDENGITETX KSLSIPLQYL DATA SEQUENCE VAAALEVTDV NIFKPSGFTX GXNNWNIAQX RIFWQYTAII RKEAL 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 -2 G C 0.000 174.777 174.900 -0.205 0.000 0.946 -2 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 -1 S N -0.246 115.261 115.700 -0.323 0.000 2.631 -1 S HA 0.223 4.674 4.470 -0.032 0.000 0.217 -1 S C 0.781 175.189 174.600 -0.321 0.000 0.958 -1 S CA 0.234 58.253 58.200 -0.301 0.000 0.920 -1 S CB -0.578 62.497 63.200 -0.208 0.000 0.776 -1 S HN 0.590 nan 8.310 nan 0.000 0.517 6 E N 1.103 121.289 120.200 -0.024 0.000 2.077 6 E HA -0.236 4.094 4.350 -0.032 0.000 0.193 6 E C 1.809 178.409 176.600 -0.001 0.000 0.989 6 E CA 1.698 58.081 56.400 -0.028 0.000 0.800 6 E CB 0.230 29.911 29.700 -0.031 0.000 0.746 6 E HN 0.360 nan 8.360 nan 0.000 0.452 7 Q N 0.406 120.213 119.800 0.012 0.000 2.096 7 Q HA -0.215 4.105 4.340 -0.032 0.000 0.204 7 Q C 2.168 178.208 176.000 0.067 0.000 0.982 7 Q CA 1.577 57.417 55.803 0.062 0.000 0.850 7 Q CB -0.301 28.434 28.738 -0.005 0.000 0.901 7 Q HN 0.522 nan 8.270 nan 0.000 0.422 8 Q N 0.006 119.803 119.800 -0.004 0.000 2.096 8 Q HA -0.119 4.202 4.340 -0.032 0.000 0.204 8 Q C 2.223 178.380 176.000 0.262 0.000 0.982 8 Q CA 1.161 57.045 55.803 0.134 0.000 0.850 8 Q CB -0.140 28.701 28.738 0.173 0.000 0.901 8 Q HN 0.387 nan 8.270 nan 0.000 0.422 9 I N 0.239 120.871 120.570 0.103 0.000 2.202 9 I HA -0.260 3.890 4.170 -0.032 0.000 0.242 9 I C 2.196 178.343 176.117 0.050 0.000 1.091 9 I CA 0.953 62.291 61.300 0.063 0.000 1.368 9 I CB -0.247 37.745 38.000 -0.014 0.000 1.058 9 I HN 0.195 nan 8.210 nan 0.000 0.410 10 I N 0.294 120.860 120.570 -0.007 0.000 2.194 10 I HA -0.324 3.827 4.170 -0.032 0.000 0.246 10 I C 1.422 177.404 176.117 -0.225 0.000 1.093 10 I CA 1.746 62.951 61.300 -0.158 0.000 1.355 10 I CB -0.451 37.389 38.000 -0.266 0.000 1.046 10 I HN 0.322 nan 8.210 nan 0.000 0.413 11 H N -0.860 118.285 119.070 0.125 0.000 2.524 11 H HA 0.107 4.639 4.556 -0.041 0.000 0.299 11 H C 1.890 177.446 175.328 0.379 0.000 1.074 11 H CA 0.358 56.538 56.048 0.221 0.000 1.115 11 H CB 0.131 30.006 29.762 0.187 0.000 1.522 11 H HN 0.217 nan 8.280 nan 0.000 0.543 12 S N 0.180 116.079 115.700 0.332 0.000 2.474 12 S HA -0.265 4.185 4.470 -0.032 0.000 0.235 12 S C 1.927 176.607 174.600 0.134 0.000 0.997 12 S CA 1.029 59.387 58.200 0.264 0.000 0.949 12 S CB -0.067 63.226 63.200 0.155 0.000 0.766 12 S HN 0.707 nan 8.310 nan 0.000 0.517 13 Q N 0.828 120.709 119.800 0.134 0.000 2.364 13 Q HA 0.027 4.348 4.340 -0.032 0.000 0.209 13 Q C 0.077 176.134 176.000 0.094 0.000 0.977 13 Q CA 1.078 56.934 55.803 0.088 0.000 0.885 13 Q CB -0.268 28.519 28.738 0.081 0.000 0.941 13 Q HN 0.486 nan 8.270 nan 0.000 0.464 17 H N -0.776 118.133 119.070 -0.269 0.000 2.563 17 H HA 0.199 4.735 4.556 -0.034 0.000 0.264 17 H C 0.918 176.230 175.328 -0.027 0.000 0.957 17 H CA 1.339 57.319 56.048 -0.114 0.000 1.173 17 H CB 0.122 29.873 29.762 -0.018 0.000 1.420 17 H HN 0.753 nan 8.280 nan 0.000 0.551 18 F N -1.425 118.548 119.950 0.039 0.000 2.775 18 F HA 0.452 4.966 4.527 -0.021 0.000 0.313 18 F C 1.470 177.179 175.800 -0.151 0.000 1.121 18 F CA -0.907 57.100 58.000 0.012 0.000 1.206 18 F CB -0.111 38.940 39.000 0.086 0.000 1.052 18 F HN -0.264 nan 8.300 nan 0.000 0.524 19 R N 0.924 121.208 120.500 -0.360 0.000 2.159 19 R HA -0.139 4.182 4.340 -0.032 0.000 0.237 19 R C 2.225 178.354 176.300 -0.286 0.000 1.131 19 R CA 1.578 57.191 56.100 -0.811 0.000 0.982 19 R CB -0.410 29.538 30.300 -0.586 0.000 0.868 19 R HN 0.560 nan 8.270 nan 0.000 0.453 20 S N 0.759 116.445 115.700 -0.024 0.000 2.442 20 S HA -0.087 4.364 4.470 -0.032 0.000 0.236 20 S C 1.352 176.105 174.600 0.255 0.000 1.007 20 S CA 0.852 59.127 58.200 0.126 0.000 0.965 20 S CB 0.053 63.297 63.200 0.074 0.000 0.773 20 S HN 0.207 nan 8.310 nan 0.000 0.504 21 E N 0.535 120.884 120.200 0.249 0.000 2.489 21 E HA 0.270 4.600 4.350 -0.032 0.000 0.193 21 E C -0.200 176.637 176.600 0.396 0.000 1.057 21 E CA -0.196 56.380 56.400 0.294 0.000 0.866 21 E CB -0.261 29.593 29.700 0.257 0.000 0.916 21 E HN 0.469 nan 8.360 nan 0.000 0.500 22 F N 0.808 120.848 119.950 0.149 0.000 2.490 22 F HA 0.075 4.584 4.527 -0.030 0.000 0.336 22 F C 0.925 176.579 175.800 -0.244 0.000 1.178 22 F CA -1.657 56.270 58.000 -0.122 0.000 1.301 22 F CB -0.229 38.519 39.000 -0.420 0.000 1.175 22 F HN -0.111 nan 8.300 nan 0.000 0.593 23 F N 2.656 122.536 119.950 -0.116 0.000 2.538 23 F HA 0.250 4.758 4.527 -0.030 0.000 0.371 23 F C -1.208 174.436 175.800 -0.260 0.000 1.087 23 F CA -0.330 57.627 58.000 -0.071 0.000 1.250 23 F CB -0.201 38.820 39.000 0.035 0.000 1.110 23 F HN 0.200 nan 8.300 nan 0.000 0.570 24 Y N 4.034 123.860 120.300 -0.791 0.000 2.553 24 Y HA 0.315 4.848 4.550 -0.028 0.000 0.347 24 Y C 0.658 176.074 175.900 -0.808 0.000 1.019 24 Y CA -0.786 56.940 58.100 -0.624 0.000 1.032 24 Y CB 1.425 39.686 38.460 -0.332 0.000 1.284 24 Y HN 0.434 nan 8.280 nan 0.000 0.466 25 V N -1.081 118.791 119.914 -0.070 0.000 2.667 25 V HA 0.025 4.126 4.120 -0.032 0.000 0.252 25 V C -0.077 176.025 176.094 0.013 0.000 1.065 25 V CA 1.795 64.060 62.300 -0.057 0.000 1.083 25 V CB -0.985 30.850 31.823 0.019 0.000 0.692 25 V HN 0.927 nan 8.190 nan 0.000 0.468 26 N N -2.330 116.407 118.700 0.062 0.000 3.356 26 N HA 0.139 4.860 4.740 -0.032 0.000 0.246 26 N C 0.251 175.786 175.510 0.042 0.000 1.480 26 N CA -0.049 53.036 53.050 0.058 0.000 0.877 26 N CB 0.505 39.022 38.487 0.050 0.000 1.431 26 N HN 0.073 nan 8.380 nan 0.000 0.500 27 H N -0.649 118.393 119.070 -0.046 0.000 2.423 27 H HA 0.104 4.641 4.556 -0.033 0.000 0.297 27 H C 0.699 175.949 175.328 -0.131 0.000 1.075 27 H CA 2.210 58.196 56.048 -0.103 0.000 1.342 27 H CB 0.273 29.991 29.762 -0.074 0.000 1.395 27 H HN 0.664 nan 8.280 nan 0.000 0.530 28 E N -0.670 119.455 120.200 -0.126 0.000 2.110 28 E HA -0.198 4.133 4.350 -0.032 0.000 0.193 28 E C 2.133 178.604 176.600 -0.215 0.000 0.988 28 E CA 1.358 57.648 56.400 -0.183 0.000 0.804 28 E CB -0.414 29.248 29.700 -0.063 0.000 0.745 28 E HN 0.706 nan 8.360 nan 0.000 0.458 29 H N 0.178 119.099 119.070 -0.248 0.000 2.319 29 H HA -0.098 4.438 4.556 -0.033 0.000 0.299 29 H C 2.326 177.461 175.328 -0.322 0.000 1.092 29 H CA 1.508 57.419 56.048 -0.228 0.000 1.302 29 H CB 0.196 29.889 29.762 -0.116 0.000 1.373 29 H HN 0.007 nan 8.280 nan 0.000 0.497 30 R N 0.831 120.946 120.500 -0.642 0.000 2.073 30 R HA -0.149 4.172 4.340 -0.032 0.000 0.234 30 R C 2.557 178.496 176.300 -0.602 0.000 1.134 30 R CA 2.043 57.484 56.100 -1.099 0.000 0.952 30 R CB -0.184 29.350 30.300 -1.277 0.000 0.850 30 R HN 0.665 nan 8.270 nan 0.000 0.433 31 E N -0.151 119.683 120.200 -0.609 0.000 2.106 31 E HA -0.191 4.140 4.350 -0.032 0.000 0.192 31 E C 1.362 177.748 176.600 -0.356 0.000 0.984 31 E CA 1.192 57.318 56.400 -0.458 0.000 0.806 31 E CB -0.309 29.103 29.700 -0.480 0.000 0.750 31 E HN 0.330 nan 8.360 nan 0.000 0.458 32 N N 0.485 118.925 118.700 -0.434 0.000 2.120 32 N HA -0.190 4.531 4.740 -0.032 0.000 0.188 32 N C 1.651 176.996 175.510 -0.275 0.000 1.024 32 N CA 1.419 54.090 53.050 -0.632 0.000 0.852 32 N CB -0.706 37.151 38.487 -1.050 0.000 1.003 32 N HN 0.324 nan 8.380 nan 0.000 0.424 33 Y N 2.060 122.212 120.300 -0.246 0.000 2.145 33 Y HA -0.135 4.395 4.550 -0.032 0.000 0.286 33 Y C 2.035 177.919 175.900 -0.028 0.000 1.145 33 Y CA 1.560 59.634 58.100 -0.045 0.000 1.148 33 Y CB -0.448 38.048 38.460 0.061 0.000 0.981 33 Y HN 0.128 nan 8.280 nan 0.000 0.507 34 E N -0.078 119.980 120.200 -0.237 0.000 2.085 34 E HA -0.212 4.118 4.350 -0.032 0.000 0.194 34 E C 2.368 178.861 176.600 -0.178 0.000 0.994 34 E CA 1.152 57.373 56.400 -0.297 0.000 0.801 34 E CB -0.351 29.209 29.700 -0.233 0.000 0.743 34 E HN 0.563 nan 8.360 nan 0.000 0.453 35 A N 0.956 123.704 122.820 -0.119 0.000 1.898 35 A HA -0.139 4.162 4.320 -0.032 0.000 0.216 35 A C 2.169 179.789 177.584 0.060 0.000 1.181 35 A CA 0.986 53.003 52.037 -0.033 0.000 0.620 35 A CB -0.547 18.432 19.000 -0.034 0.000 0.819 35 A HN 0.131 nan 8.150 nan 0.000 0.442 36 L N -0.586 120.696 121.223 0.098 0.000 2.093 36 L HA -0.142 4.178 4.340 -0.032 0.000 0.208 36 L C 2.467 179.509 176.870 0.287 0.000 1.085 36 L CA 0.793 55.804 54.840 0.285 0.000 0.755 36 L CB -0.454 41.837 42.059 0.388 0.000 0.904 36 L HN 0.371 nan 8.230 nan 0.000 0.435 37 L N -0.515 120.752 121.223 0.074 0.000 2.083 37 L HA -0.241 4.079 4.340 -0.032 0.000 0.209 37 L C 2.403 179.294 176.870 0.035 0.000 1.083 37 L CA 1.365 56.210 54.840 0.009 0.000 0.752 37 L CB -0.361 41.567 42.059 -0.219 0.000 0.899 37 L HN 0.254 nan 8.230 nan 0.000 0.433 38 I N -1.815 118.769 120.570 0.025 0.000 2.233 38 I HA -0.304 3.847 4.170 -0.032 0.000 0.243 38 I C 2.508 178.657 176.117 0.053 0.000 1.093 38 I CA 1.118 62.432 61.300 0.024 0.000 1.380 38 I CB -0.381 37.628 38.000 0.014 0.000 1.067 38 I HN 0.104 nan 8.210 nan 0.000 0.413 39 Y N 1.133 121.408 120.300 -0.042 0.000 2.114 39 Y HA -0.286 4.245 4.550 -0.033 0.000 0.282 39 Y C 1.499 177.260 175.900 -0.231 0.000 1.165 39 Y CA 1.651 59.664 58.100 -0.146 0.000 1.148 39 Y CB -0.312 38.021 38.460 -0.212 0.000 0.972 39 Y HN 0.131 nan 8.280 nan 0.000 0.504 40 Y N 1.431 121.772 120.300 0.069 0.000 2.645 40 Y HA 0.137 4.667 4.550 -0.032 0.000 0.307 40 Y C 1.779 177.663 175.900 -0.027 0.000 1.151 40 Y CA -0.265 57.829 58.100 -0.011 0.000 1.291 40 Y CB -0.593 37.919 38.460 0.087 0.000 1.135 40 Y HN 0.220 nan 8.280 nan 0.000 0.523 41 K N -0.786 119.639 120.400 0.041 0.000 2.147 41 K HA -0.195 4.105 4.320 -0.032 0.000 0.205 41 K C 0.806 177.415 176.600 0.014 0.000 1.049 41 K CA 2.067 58.366 56.287 0.020 0.000 0.936 41 K CB -0.424 32.067 32.500 -0.016 0.000 0.722 41 K HN 0.319 nan 8.250 nan 0.000 0.446 42 N N 0.146 118.848 118.700 0.003 0.000 2.609 42 N HA -0.021 4.699 4.740 -0.032 0.000 0.190 42 N C 0.459 175.984 175.510 0.025 0.000 1.157 42 N CA 0.711 53.762 53.050 0.003 0.000 0.918 42 N CB 0.296 38.773 38.487 -0.016 0.000 0.978 42 N HN 0.161 nan 8.380 nan 0.000 0.448 43 S N -0.296 115.435 115.700 0.052 0.000 2.728 43 S HA 0.163 4.614 4.470 -0.032 0.000 0.257 43 S C 1.430 176.057 174.600 0.045 0.000 1.060 43 S CA -0.506 57.724 58.200 0.050 0.000 1.126 43 S CB 0.436 63.674 63.200 0.064 0.000 1.099 43 S HN 0.375 nan 8.310 nan 0.000 0.617 44 I N 1.338 121.940 120.570 0.054 0.000 3.083 44 I HA -0.055 4.096 4.170 -0.032 0.000 0.273 44 I C 1.443 177.577 176.117 0.028 0.000 1.297 44 I CA 1.016 62.346 61.300 0.049 0.000 1.452 44 I CB -0.334 37.697 38.000 0.052 0.000 1.078 44 I HN 0.031 nan 8.210 nan 0.000 0.484 45 D N 0.582 120.993 120.400 0.017 0.000 2.378 45 D HA -0.157 4.463 4.640 -0.032 0.000 0.227 45 D C 0.537 176.844 176.300 0.012 0.000 1.012 45 D CA 0.315 54.320 54.000 0.010 0.000 0.905 45 D CB -0.714 40.089 40.800 0.004 0.000 0.895 45 D HN 0.405 nan 8.370 nan 0.000 0.532 46 N N 0.921 119.632 118.700 0.018 0.000 2.439 46 N HA 0.154 4.874 4.740 -0.032 0.000 0.249 46 N C -1.975 173.547 175.510 0.019 0.000 1.003 46 N CA -2.151 50.909 53.050 0.017 0.000 0.942 46 N CB 1.885 40.384 38.487 0.019 0.000 1.115 46 N HN -0.245 nan 8.380 nan 0.000 0.505 47 P HA -0.076 nan 4.420 nan 0.000 0.217 47 P C 1.320 178.620 177.300 -0.001 0.000 1.148 47 P CA 1.057 64.156 63.100 -0.001 0.000 0.828 47 P CB 0.352 32.035 31.700 -0.028 0.000 0.783 48 I N -1.494 119.084 120.570 0.013 0.000 2.286 48 I HA -0.190 3.960 4.170 -0.032 0.000 0.248 48 I C 2.091 178.247 176.117 0.064 0.000 1.115 48 I CA 1.206 62.536 61.300 0.050 0.000 1.392 48 I CB -0.549 37.494 38.000 0.071 0.000 1.065 48 I HN -0.159 nan 8.210 nan 0.000 0.418 49 V N 0.520 120.451 119.914 0.029 0.000 2.358 49 V HA -0.271 3.829 4.120 -0.032 0.000 0.246 49 V C 2.273 178.390 176.094 0.039 0.000 1.047 49 V CA 2.031 64.323 62.300 -0.013 0.000 1.035 49 V CB -0.611 31.199 31.823 -0.021 0.000 0.658 49 V HN 0.466 nan 8.190 nan 0.000 0.452 50 D N 1.003 121.460 120.400 0.095 0.000 2.092 50 D HA -0.136 4.485 4.640 -0.032 0.000 0.193 50 D C 2.223 178.696 176.300 0.289 0.000 0.994 50 D CA 1.884 56.003 54.000 0.199 0.000 0.828 50 D CB -0.543 40.356 40.800 0.166 0.000 0.963 50 D HN 0.347 nan 8.370 nan 0.000 0.450 51 G N 0.360 109.269 108.800 0.181 0.000 2.440 51 G HA2 -0.209 3.732 3.960 -0.032 0.000 0.218 51 G HA3 -0.209 3.732 3.960 -0.032 0.000 0.218 51 G C 1.781 176.993 174.900 0.520 0.000 1.154 51 G CA 1.661 46.914 45.100 0.256 0.000 0.767 51 G HN 0.482 nan 8.290 nan 0.000 0.552 52 A N 0.007 122.993 122.820 0.276 0.000 1.902 52 A HA -0.098 4.203 4.320 -0.032 0.000 0.217 52 A C 2.588 180.123 177.584 -0.081 0.000 1.181 52 A CA 1.800 53.758 52.037 -0.131 0.000 0.623 52 A CB -1.055 17.543 19.000 -0.669 0.000 0.818 52 A HN 0.424 nan 8.150 nan 0.000 0.443 53 C N -2.261 117.099 119.300 0.100 0.000 2.413 53 C HA -0.138 4.303 4.460 -0.032 0.000 0.276 53 C C 2.493 177.758 174.990 0.459 0.000 1.248 53 C CA 1.095 60.292 59.018 0.299 0.000 1.742 53 C CB -1.596 26.391 27.740 0.412 0.000 2.017 53 C HN 0.736 nan 8.230 nan 0.000 0.481 54 Y N 1.466 121.949 120.300 0.305 0.000 2.181 54 Y HA -0.148 4.385 4.550 -0.028 0.000 0.288 54 Y C 2.226 178.289 175.900 0.272 0.000 1.146 54 Y CA 1.578 59.696 58.100 0.029 0.000 1.164 54 Y CB -0.293 38.086 38.460 -0.136 0.000 0.982 54 Y HN 0.180 nan 8.280 nan 0.000 0.515 55 I N -0.362 120.379 120.570 0.284 0.000 2.233 55 I HA -0.218 3.933 4.170 -0.032 0.000 0.243 55 I C 2.350 178.608 176.117 0.235 0.000 1.093 55 I CA 1.018 62.447 61.300 0.215 0.000 1.380 55 I CB -1.514 36.716 38.000 0.384 0.000 1.067 55 I HN 0.354 nan 8.210 nan 0.000 0.413 56 L N 1.840 123.260 121.223 0.328 0.000 2.127 56 L HA -0.112 4.209 4.340 -0.032 0.000 0.211 56 L C 2.457 179.505 176.870 0.297 0.000 1.089 56 L CA 1.997 57.053 54.840 0.360 0.000 0.757 56 L CB -0.871 41.397 42.059 0.347 0.000 0.899 56 L HN 0.188 nan 8.230 nan 0.000 0.434 57 A N -0.590 122.370 122.820 0.233 0.000 2.070 57 A HA -0.041 4.260 4.320 -0.032 0.000 0.220 57 A C 1.274 178.875 177.584 0.028 0.000 1.159 57 A CA 0.367 52.475 52.037 0.118 0.000 0.656 57 A CB -0.978 18.150 19.000 0.213 0.000 0.800 57 A HN 0.397 nan 8.150 nan 0.000 0.453 58 L N 0.077 121.230 121.223 -0.117 0.000 2.601 58 L HA 0.005 4.325 4.340 -0.032 0.000 0.277 58 L C -1.407 175.406 176.870 -0.095 0.000 1.219 58 L CA -1.091 53.545 54.840 -0.340 0.000 0.915 58 L CB 0.368 42.234 42.059 -0.321 0.000 1.160 58 L HN 0.107 nan 8.230 nan 0.000 0.494 59 P HA -0.220 nan 4.420 nan 0.000 0.216 59 P C 1.295 178.611 177.300 0.026 0.000 1.150 59 P CA 1.152 64.257 63.100 0.009 0.000 0.843 59 P CB 0.215 31.904 31.700 -0.017 0.000 0.787 60 E N -0.789 119.401 120.200 -0.017 0.000 2.150 60 E HA -0.140 4.191 4.350 -0.032 0.000 0.193 60 E C 1.769 178.350 176.600 -0.031 0.000 0.985 60 E CA 0.827 57.215 56.400 -0.020 0.000 0.814 60 E CB -0.266 29.421 29.700 -0.022 0.000 0.752 60 E HN 0.209 nan 8.360 nan 0.000 0.466 61 I N -0.180 120.381 120.570 -0.016 0.000 2.270 61 I HA -0.165 3.986 4.170 -0.032 0.000 0.239 61 I C 2.215 178.261 176.117 -0.119 0.000 1.080 61 I CA 0.363 61.627 61.300 -0.060 0.000 1.383 61 I CB -0.449 37.581 38.000 0.049 0.000 1.097 61 I HN 0.089 nan 8.210 nan 0.000 0.420 62 F N 2.770 122.626 119.950 -0.157 0.000 2.087 62 F HA -0.298 4.210 4.527 -0.031 0.000 0.299 62 F C 2.201 177.879 175.800 -0.203 0.000 1.100 62 F CA 1.858 59.758 58.000 -0.166 0.000 1.226 62 F CB -0.433 38.508 39.000 -0.099 0.000 0.983 62 F HN 0.116 nan 8.300 nan 0.000 0.479 63 N N -0.467 118.178 118.700 -0.092 0.000 2.461 63 N HA -0.027 4.693 4.740 -0.032 0.000 0.188 63 N C 1.370 176.751 175.510 -0.215 0.000 1.134 63 N CA 0.924 53.875 53.050 -0.165 0.000 0.878 63 N CB 0.094 38.567 38.487 -0.023 0.000 0.972 63 N HN 0.244 nan 8.380 nan 0.000 0.456 64 S N -0.433 115.113 115.700 -0.256 0.000 2.512 64 S HA 0.166 4.617 4.470 -0.032 0.000 0.216 64 S C 0.679 175.064 174.600 -0.359 0.000 1.006 64 S CA -0.270 57.777 58.200 -0.255 0.000 0.915 64 S CB 1.182 64.257 63.200 -0.208 0.000 0.824 64 S HN -0.078 nan 8.310 nan 0.000 0.497 65 V N 2.998 122.604 119.914 -0.514 0.000 2.427 65 V HA 0.310 4.411 4.120 -0.032 0.000 0.286 65 V C -0.322 175.479 176.094 -0.489 0.000 1.034 65 V CA -0.886 61.043 62.300 -0.618 0.000 0.893 65 V CB 1.589 32.839 31.823 -0.954 0.000 0.982 65 V HN 0.133 nan 8.190 nan 0.000 0.452 66 D N 3.891 124.093 120.400 -0.329 0.000 2.453 66 D HA 0.153 4.774 4.640 -0.032 0.000 0.223 66 D C 0.944 177.092 176.300 -0.253 0.000 1.183 66 D CA 0.040 53.874 54.000 -0.277 0.000 0.933 66 D CB 1.371 42.096 40.800 -0.124 0.000 1.038 66 D HN 0.267 nan 8.370 nan 0.000 0.513 67 V N 3.745 123.382 119.914 -0.461 0.000 2.407 67 V HA -0.238 3.863 4.120 -0.032 0.000 0.248 67 V C 1.853 177.861 176.094 -0.143 0.000 1.055 67 V CA 1.169 63.254 62.300 -0.358 0.000 1.049 67 V CB -0.652 30.785 31.823 -0.643 0.000 0.662 67 V HN 0.484 nan 8.190 nan 0.000 0.455 68 F N 0.179 120.051 119.950 -0.130 0.000 2.451 68 F HA -0.007 4.501 4.527 -0.032 0.000 0.299 68 F C 2.109 177.954 175.800 0.075 0.000 1.101 68 F CA 0.497 58.489 58.000 -0.014 0.000 1.436 68 F CB -0.410 38.561 39.000 -0.049 0.000 1.074 68 F HN 0.245 nan 8.300 nan 0.000 0.553 69 E N -0.896 119.428 120.200 0.207 0.000 2.501 69 E HA 0.101 4.431 4.350 -0.032 0.000 0.201 69 E C 0.194 176.910 176.600 0.194 0.000 1.016 69 E CA 0.108 56.611 56.400 0.172 0.000 0.920 69 E CB 0.404 30.174 29.700 0.117 0.000 1.023 69 E HN 0.029 nan 8.360 nan 0.000 0.474 70 S N 1.100 116.956 115.700 0.261 0.000 2.532 70 S HA 0.145 4.596 4.470 -0.032 0.000 0.318 70 S C 0.918 175.750 174.600 0.386 0.000 1.083 70 S CA -0.440 57.957 58.200 0.328 0.000 1.131 70 S CB 1.187 64.650 63.200 0.438 0.000 0.973 70 S HN 0.045 nan 8.310 nan 0.000 0.468 71 E N 4.909 125.268 120.200 0.265 0.000 2.049 71 E HA -0.064 4.267 4.350 -0.032 0.000 0.198 71 E C -0.049 176.746 176.600 0.325 0.000 1.007 71 E CA 1.601 58.145 56.400 0.240 0.000 0.809 71 E CB 0.045 29.824 29.700 0.132 0.000 0.749 71 E HN 0.736 nan 8.360 nan 0.000 0.450 72 L N -0.944 120.404 121.223 0.207 0.000 2.304 72 L HA 0.333 4.654 4.340 -0.032 0.000 0.268 72 L C -1.844 174.965 176.870 -0.102 0.000 1.010 72 L CA -2.249 52.615 54.840 0.039 0.000 0.813 72 L CB 1.421 43.472 42.059 -0.014 0.000 1.315 72 L HN -0.141 nan 8.230 nan 0.000 0.445 73 P HA -0.136 nan 4.420 nan 0.000 0.219 73 P C 0.506 177.789 177.300 -0.028 0.000 1.146 73 P CA 1.464 64.280 63.100 -0.473 0.000 0.808 73 P CB 0.138 31.401 31.700 -0.728 0.000 0.779 74 F N -1.969 117.957 119.950 -0.040 0.000 2.654 74 F HA 0.235 4.742 4.527 -0.034 0.000 0.303 74 F C 1.832 177.337 175.800 -0.492 0.000 1.099 74 F CA -0.300 57.498 58.000 -0.336 0.000 1.270 74 F CB -0.901 37.946 39.000 -0.255 0.000 1.024 74 F HN -0.204 nan 8.300 nan 0.000 0.548 75 S N 0.476 116.148 115.700 -0.048 0.000 2.400 75 S HA -0.207 4.243 4.470 -0.032 0.000 0.232 75 S C 1.960 176.461 174.600 -0.165 0.000 1.025 75 S CA 1.487 59.617 58.200 -0.118 0.000 0.993 75 S CB -0.508 62.715 63.200 0.039 0.000 0.808 75 S HN 0.719 nan 8.310 nan 0.000 0.478 76 W N 1.272 122.587 121.300 0.025 0.000 2.525 76 W HA 0.043 4.683 4.660 -0.034 0.000 0.259 76 W C 1.129 177.657 176.519 0.016 0.000 1.253 76 W CA 0.345 57.703 57.345 0.022 0.000 1.262 76 W CB -1.089 28.406 29.460 0.058 0.000 1.122 76 W HN 0.084 nan 8.180 nan 0.000 0.607 77 V N 1.066 120.575 119.914 -0.676 0.000 2.379 77 V HA -0.147 3.953 4.120 -0.032 0.000 0.245 77 V C 0.679 176.716 176.094 -0.096 0.000 1.044 77 V CA 2.016 63.950 62.300 -0.609 0.000 1.036 77 V CB -1.093 30.260 31.823 -0.782 0.000 0.664 77 V HN 0.307 nan 8.190 nan 0.000 0.453 78 Y N -0.418 119.777 120.300 -0.176 0.000 2.625 78 Y HA 0.721 5.251 4.550 -0.033 0.000 0.338 78 Y C -1.070 174.808 175.900 -0.036 0.000 1.123 78 Y CA -1.652 56.395 58.100 -0.089 0.000 1.046 78 Y CB 1.259 39.646 38.460 -0.122 0.000 1.299 78 Y HN 0.168 nan 8.280 nan 0.000 0.464 79 D N -1.033 119.431 120.400 0.107 0.000 2.958 79 D HA 0.140 4.760 4.640 -0.032 0.000 0.306 79 D C 0.772 177.157 176.300 0.141 0.000 1.226 79 D CA -0.222 53.807 54.000 0.048 0.000 1.032 79 D CB -0.109 40.702 40.800 0.019 0.000 1.400 79 D HN 0.641 nan 8.370 nan 0.000 0.587 80 E N 0.017 120.269 120.200 0.086 0.000 2.267 80 E HA -0.197 4.133 4.350 -0.032 0.000 0.197 80 E C 0.241 176.884 176.600 0.072 0.000 0.998 80 E CA 1.018 57.466 56.400 0.080 0.000 0.830 80 E CB -0.537 29.195 29.700 0.053 0.000 0.751 80 E HN 0.360 nan 8.360 nan 0.000 0.491 81 N N 1.092 119.835 118.700 0.071 0.000 2.336 81 N HA 0.135 4.856 4.740 -0.032 0.000 0.189 81 N C 0.808 176.359 175.510 0.068 0.000 1.113 81 N CA 0.928 54.015 53.050 0.061 0.000 0.858 81 N CB 1.063 39.582 38.487 0.053 0.000 0.970 81 N HN 0.417 nan 8.380 nan 0.000 0.471 82 G N 1.337 110.191 108.800 0.091 0.000 2.500 82 G HA2 -0.210 3.731 3.960 -0.032 0.000 0.209 82 G HA3 -0.210 3.731 3.960 -0.032 0.000 0.209 82 G C -0.225 174.747 174.900 0.121 0.000 1.283 82 G CA -0.384 44.766 45.100 0.084 0.000 0.960 82 G HN 0.292 nan 8.290 nan 0.000 0.528 83 I N -0.055 120.574 120.570 0.099 0.000 2.752 83 I HA 0.539 4.690 4.170 -0.032 0.000 0.287 83 I C 1.078 177.267 176.117 0.119 0.000 1.188 83 I CA 0.248 61.617 61.300 0.115 0.000 1.427 83 I CB 0.790 38.855 38.000 0.108 0.000 1.365 83 I HN 1.046 nan 8.210 nan 0.000 0.585 84 T N 1.076 115.708 114.554 0.130 0.000 2.847 84 T HA 0.216 4.547 4.350 -0.032 0.000 0.279 84 T C 0.797 175.580 174.700 0.138 0.000 0.984 84 T CA -0.202 61.977 62.100 0.132 0.000 0.988 84 T CB 1.658 70.621 68.868 0.158 0.000 1.040 84 T HN 0.820 nan 8.240 nan 0.000 0.528 85 E N 0.826 121.095 120.200 0.114 0.000 2.085 85 E HA -0.034 4.296 4.350 -0.032 0.000 0.194 85 E C 0.959 177.627 176.600 0.112 0.000 0.994 85 E CA 1.218 57.675 56.400 0.095 0.000 0.801 85 E CB -0.856 28.883 29.700 0.066 0.000 0.743 85 E HN 0.795 nan 8.360 nan 0.000 0.453 89 S N 1.205 116.951 115.700 0.076 0.000 2.481 89 S HA 0.096 4.547 4.470 -0.032 0.000 0.231 89 S C 0.824 175.442 174.600 0.029 0.000 0.996 89 S CA -0.009 58.215 58.200 0.040 0.000 0.942 89 S CB -0.326 62.890 63.200 0.027 0.000 0.768 89 S HN 0.128 nan 8.310 nan 0.000 0.520 90 L N 3.074 124.330 121.223 0.055 0.000 2.436 90 L HA 0.297 4.617 4.340 -0.032 0.000 0.265 90 L C 1.002 177.876 176.870 0.006 0.000 1.168 90 L CA -0.516 54.349 54.840 0.041 0.000 0.815 90 L CB 0.492 42.608 42.059 0.095 0.000 1.109 90 L HN 0.329 nan 8.230 nan 0.000 0.462 91 S N 1.511 117.204 115.700 -0.012 0.000 2.558 91 S HA 0.016 4.467 4.470 -0.032 0.000 0.287 91 S C 1.135 175.677 174.600 -0.096 0.000 1.321 91 S CA -0.356 57.818 58.200 -0.044 0.000 1.048 91 S CB 0.393 63.574 63.200 -0.031 0.000 0.844 91 S HN 0.504 nan 8.310 nan 0.000 0.512 92 I N 2.449 122.912 120.570 -0.177 0.000 2.163 92 I HA -0.072 4.078 4.170 -0.032 0.000 0.243 92 I C -0.728 175.020 176.117 -0.615 0.000 1.085 92 I CA 0.962 62.021 61.300 -0.401 0.000 1.347 92 I CB -1.336 36.420 38.000 -0.407 0.000 1.044 92 I HN 0.537 nan 8.210 nan 0.000 0.408 93 P HA -0.125 nan 4.420 nan 0.000 0.220 93 P C 1.850 179.261 177.300 0.186 0.000 1.148 93 P CA 1.334 64.425 63.100 -0.015 0.000 0.803 93 P CB 0.011 31.828 31.700 0.195 0.000 0.782 94 L N -0.943 120.314 121.223 0.056 0.000 2.109 94 L HA -0.146 4.174 4.340 -0.032 0.000 0.207 94 L C 2.599 179.556 176.870 0.145 0.000 1.086 94 L CA 1.343 56.241 54.840 0.097 0.000 0.760 94 L CB -0.912 41.181 42.059 0.057 0.000 0.910 94 L HN 0.004 nan 8.230 nan 0.000 0.437 95 Q N -0.744 119.108 119.800 0.087 0.000 2.096 95 Q HA -0.228 4.093 4.340 -0.032 0.000 0.204 95 Q C 2.195 178.435 176.000 0.399 0.000 0.982 95 Q CA 1.642 57.569 55.803 0.208 0.000 0.850 95 Q CB -0.207 28.644 28.738 0.188 0.000 0.901 95 Q HN 0.452 nan 8.270 nan 0.000 0.422 96 Y N 0.615 121.114 120.300 0.332 0.000 2.181 96 Y HA -0.196 4.335 4.550 -0.033 0.000 0.288 96 Y C 2.107 178.282 175.900 0.458 0.000 1.146 96 Y CA 0.648 58.954 58.100 0.345 0.000 1.164 96 Y CB -0.787 37.757 38.460 0.140 0.000 0.982 96 Y HN 0.087 nan 8.280 nan 0.000 0.515 97 L N -1.286 120.310 121.223 0.622 0.000 2.017 97 L HA -0.199 4.122 4.340 -0.032 0.000 0.208 97 L C 2.384 179.327 176.870 0.122 0.000 1.073 97 L CA 0.905 55.944 54.840 0.331 0.000 0.745 97 L CB -0.794 41.296 42.059 0.052 0.000 0.894 97 L HN 0.032 nan 8.230 nan 0.000 0.432 98 V N -0.005 119.941 119.914 0.053 0.000 2.343 98 V HA -0.311 3.789 4.120 -0.032 0.000 0.247 98 V C 2.725 178.625 176.094 -0.323 0.000 1.051 98 V CA 1.862 64.016 62.300 -0.244 0.000 1.036 98 V CB -0.873 30.802 31.823 -0.247 0.000 0.654 98 V HN 0.495 nan 8.190 nan 0.000 0.451 99 A N -0.058 122.683 122.820 -0.132 0.000 1.902 99 A HA -0.115 4.185 4.320 -0.032 0.000 0.217 99 A C 2.442 180.008 177.584 -0.029 0.000 1.181 99 A CA 2.068 53.990 52.037 -0.191 0.000 0.623 99 A CB -0.833 18.066 19.000 -0.168 0.000 0.818 99 A HN 0.575 nan 8.150 nan 0.000 0.443 100 A N -0.098 122.812 122.820 0.150 0.000 1.908 100 A HA 0.106 4.407 4.320 -0.032 0.000 0.218 100 A C 2.500 180.204 177.584 0.199 0.000 1.181 100 A CA 2.246 54.442 52.037 0.264 0.000 0.627 100 A CB -1.013 18.298 19.000 0.518 0.000 0.818 100 A HN 1.081 nan 8.150 nan 0.000 0.445 101 A N -0.363 122.489 122.820 0.053 0.000 1.902 101 A HA -0.027 4.274 4.320 -0.032 0.000 0.217 101 A C 2.154 179.848 177.584 0.183 0.000 1.181 101 A CA 1.462 53.562 52.037 0.104 0.000 0.623 101 A CB -0.592 18.412 19.000 0.007 0.000 0.818 101 A HN 0.474 nan 8.150 nan 0.000 0.443 102 L N -0.768 120.444 121.223 -0.018 0.000 2.131 102 L HA -0.203 4.117 4.340 -0.032 0.000 0.210 102 L C 2.461 179.342 176.870 0.018 0.000 1.092 102 L CA 1.524 56.352 54.840 -0.020 0.000 0.759 102 L CB -0.518 41.428 42.059 -0.190 0.000 0.903 102 L HN 0.458 nan 8.230 nan 0.000 0.435 103 E N -0.553 119.662 120.200 0.025 0.000 2.204 103 E HA -0.171 4.160 4.350 -0.032 0.000 0.195 103 E C 2.194 178.833 176.600 0.065 0.000 0.990 103 E CA 0.896 57.318 56.400 0.036 0.000 0.821 103 E CB 0.006 29.739 29.700 0.055 0.000 0.750 103 E HN 0.269 nan 8.360 nan 0.000 0.477 104 V N 1.079 121.069 119.914 0.127 0.000 2.490 104 V HA -0.215 3.886 4.120 -0.032 0.000 0.250 104 V C 2.265 178.413 176.094 0.090 0.000 1.061 104 V CA 2.082 64.458 62.300 0.128 0.000 1.064 104 V CB -0.742 31.213 31.823 0.219 0.000 0.670 104 V HN 0.473 nan 8.190 nan 0.000 0.461 105 T N -3.602 111.010 114.554 0.097 0.000 3.163 105 T HA 0.132 4.463 4.350 -0.032 0.000 0.252 105 T C 0.736 175.461 174.700 0.041 0.000 1.056 105 T CA 0.457 62.601 62.100 0.074 0.000 0.947 105 T CB -0.283 68.645 68.868 0.100 0.000 1.016 105 T HN 0.416 nan 8.240 nan 0.000 0.554 106 D N -0.027 120.388 120.400 0.025 0.000 2.800 106 D HA -0.149 4.471 4.640 -0.032 0.000 0.232 106 D C -0.710 175.576 176.300 -0.023 0.000 1.137 106 D CA 0.332 54.332 54.000 0.000 0.000 0.718 106 D CB -1.752 39.049 40.800 0.002 0.000 1.084 106 D HN 0.438 nan 8.370 nan 0.000 0.432 107 V N 1.883 121.774 119.914 -0.038 0.000 2.347 107 V HA 0.398 4.499 4.120 -0.032 0.000 0.280 107 V C 0.292 176.291 176.094 -0.159 0.000 1.021 107 V CA -0.779 61.455 62.300 -0.111 0.000 0.847 107 V CB 1.668 33.424 31.823 -0.113 0.000 0.990 107 V HN 0.194 nan 8.190 nan 0.000 0.444 108 N N 5.658 124.253 118.700 -0.174 0.000 2.564 108 N HA 0.341 5.061 4.740 -0.032 0.000 0.248 108 N C 0.693 176.077 175.510 -0.210 0.000 0.986 108 N CA -0.284 52.674 53.050 -0.154 0.000 0.921 108 N CB 2.101 40.541 38.487 -0.079 0.000 1.136 108 N HN 0.793 nan 8.380 nan 0.000 0.509 109 I N -2.879 117.499 120.570 -0.319 0.000 3.462 109 I HA 0.350 4.500 4.170 -0.032 0.000 0.290 109 I C -0.556 175.443 176.117 -0.196 0.000 1.236 109 I CA 0.663 61.727 61.300 -0.392 0.000 1.418 109 I CB 0.169 37.788 38.000 -0.634 0.000 1.102 109 I HN -0.074 nan 8.210 nan 0.000 0.441 110 F N 1.920 121.832 119.950 -0.062 0.000 2.538 110 F HA 0.663 5.170 4.527 -0.033 0.000 0.325 110 F C -0.215 175.555 175.800 -0.050 0.000 1.066 110 F CA -1.616 56.360 58.000 -0.040 0.000 0.946 110 F CB 1.668 40.660 39.000 -0.013 0.000 1.199 110 F HN -0.189 nan 8.300 nan 0.000 0.473 111 K N 2.113 122.612 120.400 0.165 0.000 2.578 111 K HA 0.504 4.805 4.320 -0.032 0.000 0.250 111 K C -2.500 174.093 176.600 -0.011 0.000 0.955 111 K CA -1.620 54.696 56.287 0.048 0.000 0.825 111 K CB 1.744 34.260 32.500 0.026 0.000 1.151 111 K HN 0.355 nan 8.250 nan 0.000 0.432 112 P HA -0.015 nan 4.420 nan 0.000 0.269 112 P C -0.295 176.985 177.300 -0.034 0.000 1.217 112 P CA -0.417 62.644 63.100 -0.066 0.000 0.783 112 P CB 0.460 32.077 31.700 -0.138 0.000 0.898 113 S N -0.364 115.327 115.700 -0.015 0.000 2.576 113 S HA 0.170 4.621 4.470 -0.032 0.000 0.272 113 S C 1.620 176.213 174.600 -0.012 0.000 1.352 113 S CA -0.093 58.132 58.200 0.041 0.000 1.021 113 S CB 0.595 63.835 63.200 0.067 0.000 0.887 113 S HN 0.625 nan 8.310 nan 0.000 0.542 114 G N 0.890 109.756 108.800 0.111 0.000 2.476 114 G HA2 -0.228 3.712 3.960 -0.032 0.000 0.218 114 G HA3 -0.228 3.712 3.960 -0.032 0.000 0.218 114 G C 1.017 175.843 174.900 -0.124 0.000 1.164 114 G CA 1.025 46.186 45.100 0.102 0.000 0.768 114 G HN 0.765 nan 8.290 nan 0.000 0.560 115 F N 2.255 122.127 119.950 -0.130 0.000 2.095 115 F HA 0.017 4.522 4.527 -0.036 0.000 0.298 115 F C 1.852 177.424 175.800 -0.380 0.000 1.104 115 F CA 1.296 59.177 58.000 -0.199 0.000 1.232 115 F CB -0.848 38.144 39.000 -0.014 0.000 0.987 115 F HN 0.012 nan 8.300 nan 0.000 0.475 121 N N -0.709 117.811 118.700 -0.300 0.000 2.113 121 N HA 0.056 4.777 4.740 -0.032 0.000 0.236 121 N C -0.338 175.160 175.510 -0.019 0.000 1.263 121 N CA -0.018 52.939 53.050 -0.155 0.000 0.831 121 N CB 0.951 39.370 38.487 -0.115 0.000 1.259 121 N HN 0.050 nan 8.380 nan 0.000 0.469 122 W N 4.652 125.908 121.300 -0.073 0.000 2.193 122 W HA 0.055 4.694 4.660 -0.033 0.000 0.338 122 W C 1.059 177.531 176.519 -0.077 0.000 1.310 122 W CA -0.279 57.020 57.345 -0.077 0.000 1.243 122 W CB -0.189 29.179 29.460 -0.153 0.000 1.165 122 W HN 0.179 nan 8.180 nan 0.000 0.566 123 N N 1.290 120.105 118.700 0.192 0.000 2.418 123 N HA 0.196 4.916 4.740 -0.032 0.000 0.283 123 N C 0.916 176.443 175.510 0.028 0.000 1.267 123 N CA -0.366 52.736 53.050 0.086 0.000 0.975 123 N CB 0.181 38.710 38.487 0.069 0.000 1.167 123 N HN 0.378 nan 8.380 nan 0.000 0.581 124 I N -0.636 119.945 120.570 0.018 0.000 2.127 124 I HA -0.275 3.875 4.170 -0.032 0.000 0.241 124 I C 2.364 178.442 176.117 -0.065 0.000 1.075 124 I CA 1.922 63.214 61.300 -0.013 0.000 1.334 124 I CB -0.718 37.302 38.000 0.033 0.000 1.040 124 I HN 0.715 nan 8.210 nan 0.000 0.405 125 A N 0.028 122.850 122.820 0.003 0.000 1.917 125 A HA -0.207 4.094 4.320 -0.032 0.000 0.219 125 A C 1.568 179.132 177.584 -0.033 0.000 1.182 125 A CA 1.273 53.344 52.037 0.056 0.000 0.633 125 A CB -0.711 18.365 19.000 0.127 0.000 0.819 125 A HN 0.454 nan 8.150 nan 0.000 0.448 129 I N 1.347 121.924 120.570 0.011 0.000 2.179 129 I HA -0.274 3.877 4.170 -0.032 0.000 0.242 129 I C 2.214 178.481 176.117 0.250 0.000 1.088 129 I CA 1.824 63.327 61.300 0.339 0.000 1.357 129 I CB -0.253 37.843 38.000 0.160 0.000 1.051 129 I HN 0.062 nan 8.210 nan 0.000 0.409 130 F N 1.236 121.053 119.950 -0.222 0.000 2.095 130 F HA -0.267 4.241 4.527 -0.031 0.000 0.298 130 F C 2.180 178.042 175.800 0.103 0.000 1.104 130 F CA 1.641 59.520 58.000 -0.202 0.000 1.232 130 F CB -0.453 38.193 39.000 -0.590 0.000 0.987 130 F HN 0.078 nan 8.300 nan 0.000 0.475 131 W N 0.474 121.758 121.300 -0.027 0.000 2.355 131 W HA -0.184 4.477 4.660 0.003 0.000 0.309 131 W C 2.631 179.038 176.519 -0.186 0.000 1.206 131 W CA 1.444 58.713 57.345 -0.126 0.000 1.284 131 W CB -1.579 27.942 29.460 0.102 0.000 1.145 131 W HN 0.192 nan 8.180 nan 0.000 0.502 132 Q N -0.087 119.767 119.800 0.090 0.000 2.084 132 Q HA -0.256 4.064 4.340 -0.032 0.000 0.202 132 Q C 2.230 177.965 176.000 -0.441 0.000 0.978 132 Q CA 1.928 57.604 55.803 -0.211 0.000 0.844 132 Q CB -1.227 27.403 28.738 -0.181 0.000 0.898 132 Q HN 0.337 nan 8.270 nan 0.000 0.426 133 Y N 0.777 120.882 120.300 -0.325 0.000 2.081 133 Y HA -0.285 4.246 4.550 -0.032 0.000 0.280 133 Y C 2.320 178.085 175.900 -0.225 0.000 1.163 133 Y CA 2.825 60.796 58.100 -0.215 0.000 1.135 133 Y CB -0.916 37.595 38.460 0.085 0.000 0.970 133 Y HN 0.360 nan 8.280 nan 0.000 0.498 134 T N -1.505 112.837 114.554 -0.353 0.000 2.833 134 T HA -0.166 4.165 4.350 -0.032 0.000 0.269 134 T C 2.002 176.490 174.700 -0.353 0.000 1.054 134 T CA 1.288 63.138 62.100 -0.416 0.000 1.135 134 T CB -0.990 67.663 68.868 -0.359 0.000 0.869 134 T HN 0.425 nan 8.240 nan 0.000 0.466 135 A N 1.213 123.842 122.820 -0.320 0.000 1.968 135 A HA 0.229 4.530 4.320 -0.032 0.000 0.217 135 A C 2.349 179.761 177.584 -0.287 0.000 1.169 135 A CA 0.975 52.849 52.037 -0.273 0.000 0.638 135 A CB -0.669 18.170 19.000 -0.268 0.000 0.812 135 A HN 0.590 nan 8.150 nan 0.000 0.446 136 I N 0.075 120.413 120.570 -0.387 0.000 2.202 136 I HA -0.212 3.939 4.170 -0.032 0.000 0.242 136 I C 2.113 178.086 176.117 -0.239 0.000 1.091 136 I CA 0.842 61.969 61.300 -0.288 0.000 1.368 136 I CB -0.269 37.551 38.000 -0.299 0.000 1.058 136 I HN 0.219 nan 8.210 nan 0.000 0.410 137 I N 0.597 120.938 120.570 -0.381 0.000 2.264 137 I HA -0.235 3.916 4.170 -0.032 0.000 0.248 137 I C 1.799 177.808 176.117 -0.180 0.000 1.111 137 I CA 1.592 62.707 61.300 -0.309 0.000 1.382 137 I CB -1.004 36.729 38.000 -0.445 0.000 1.060 137 I HN 0.276 nan 8.210 nan 0.000 0.418 138 R N 1.428 121.820 120.500 -0.179 0.000 2.586 138 R HA 0.051 4.372 4.340 -0.032 0.000 0.306 138 R C 1.686 177.933 176.300 -0.087 0.000 1.079 138 R CA -0.080 55.948 56.100 -0.119 0.000 1.083 138 R CB -0.019 30.207 30.300 -0.123 0.000 1.306 138 R HN 0.528 nan 8.270 nan 0.000 0.567 139 K N 0.040 120.396 120.400 -0.074 0.000 2.281 139 K HA -0.099 4.202 4.320 -0.032 0.000 0.203 139 K C 0.753 177.347 176.600 -0.011 0.000 1.046 139 K CA 1.140 57.411 56.287 -0.026 0.000 0.938 139 K CB 0.248 32.751 32.500 0.004 0.000 0.737 139 K HN -0.079 nan 8.250 nan 0.000 0.458 140 E N 0.879 121.065 120.200 -0.023 0.000 2.489 140 E HA 0.122 4.453 4.350 -0.032 0.000 0.193 140 E C 0.277 176.862 176.600 -0.025 0.000 1.057 140 E CA 0.273 56.663 56.400 -0.017 0.000 0.866 140 E CB 0.316 30.007 29.700 -0.016 0.000 0.916 140 E HN 0.449 nan 8.360 nan 0.000 0.500 141 A N 1.115 123.914 122.820 -0.036 0.000 2.483 141 A HA 0.364 4.664 4.320 -0.032 0.000 0.238 141 A C 0.230 177.791 177.584 -0.039 0.000 1.070 141 A CA 0.089 52.101 52.037 -0.042 0.000 0.770 141 A CB 0.255 19.222 19.000 -0.055 0.000 1.008 141 A HN 0.149 nan 8.150 nan 0.000 0.497 142 L N 0.000 121.200 121.223 -0.038 0.000 2.949 142 L HA 0.000 4.321 4.340 -0.032 0.000 0.249 142 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 142 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502