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 3di3_1_A DATA FIRST_RESID 7 DATA SEQUENCE KDGKQYESVL MVSIDQLLDS MKEIGSNcLN NEFNFFKRHI cDANKEGMFL DATA SEQUENCE FRAARKLRQF LKMNSTGDFD LHLLKVSEGT TILLNCTGQV KGXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXQKKLN DLcFLKRLLQ EIKTcWNKIL M 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.608 176.600 0.013 0.000 0.988 7 K CA 0.000 56.291 56.287 0.007 0.000 0.838 7 K CB 0.000 32.504 32.500 0.006 0.000 1.064 8 D N -0.807 119.604 120.400 0.018 0.000 2.445 8 D HA 0.636 5.276 4.640 -0.000 0.000 0.236 8 D C 0.946 177.265 176.300 0.033 0.000 1.315 8 D CA 0.647 54.664 54.000 0.027 0.000 0.924 8 D CB -0.105 40.713 40.800 0.030 0.000 1.447 8 D HN 1.687 nan 8.370 nan 0.000 0.532 9 G N 0.999 109.816 108.800 0.028 0.000 2.238 9 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 9 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 9 G C 1.478 176.409 174.900 0.051 0.000 0.996 9 G CA 0.594 45.717 45.100 0.038 0.000 0.632 9 G HN 0.545 nan 8.290 nan 0.000 0.503 10 K N 0.670 121.084 120.400 0.024 0.000 2.103 10 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 10 K C 2.304 178.893 176.600 -0.019 0.000 1.052 10 K CA 1.364 57.656 56.287 0.008 0.000 0.945 10 K CB -0.430 32.069 32.500 -0.001 0.000 0.722 10 K HN 0.599 nan 8.250 nan 0.000 0.443 11 Q N -0.307 119.479 119.800 -0.024 0.000 2.368 11 Q HA -0.182 4.157 4.340 -0.000 0.000 0.210 11 Q C 1.678 177.621 176.000 -0.094 0.000 0.982 11 Q CA 1.170 56.941 55.803 -0.054 0.000 0.884 11 Q CB -0.203 28.509 28.738 -0.043 0.000 0.933 11 Q HN 0.360 nan 8.270 nan 0.000 0.460 12 Y N 1.414 121.573 120.300 -0.235 0.000 2.159 12 Y HA -0.228 4.323 4.550 0.000 0.000 0.285 12 Y C 2.518 178.277 175.900 -0.234 0.000 1.106 12 Y CA 1.864 59.752 58.100 -0.353 0.000 1.095 12 Y CB -0.630 37.539 38.460 -0.485 0.000 1.015 12 Y HN 0.078 nan 8.280 nan 0.000 0.491 13 E N -0.851 119.043 120.200 -0.511 0.000 2.085 13 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 13 E C 2.196 178.606 176.600 -0.318 0.000 0.994 13 E CA 1.458 57.557 56.400 -0.503 0.000 0.801 13 E CB -1.451 28.152 29.700 -0.161 0.000 0.743 13 E HN 0.574 nan 8.360 nan 0.000 0.453 14 S N -0.414 115.166 115.700 -0.199 0.000 2.402 14 S HA -0.008 4.462 4.470 -0.000 0.000 0.229 14 S C 1.792 176.306 174.600 -0.144 0.000 1.021 14 S CA 1.248 59.366 58.200 -0.137 0.000 0.974 14 S CB -0.002 63.146 63.200 -0.086 0.000 0.800 14 S HN 0.410 nan 8.310 nan 0.000 0.484 15 V N -0.265 119.541 119.914 -0.180 0.000 3.668 15 V HA 0.238 4.358 4.120 -0.000 0.000 0.199 15 V C 1.721 177.703 176.094 -0.186 0.000 1.241 15 V CA 0.058 62.272 62.300 -0.144 0.000 1.308 15 V CB -0.730 31.033 31.823 -0.100 0.000 1.411 15 V HN 0.255 nan 8.190 nan 0.000 0.535 16 L N 0.195 121.280 121.223 -0.231 0.000 2.021 16 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 16 L C 2.463 179.140 176.870 -0.322 0.000 1.074 16 L CA 2.593 57.295 54.840 -0.230 0.000 0.760 16 L CB -0.189 41.739 42.059 -0.218 0.000 0.889 16 L HN 0.446 nan 8.230 nan 0.000 0.433 17 M N -1.477 117.737 119.600 -0.643 0.000 2.446 17 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 17 M C 1.777 177.898 176.300 -0.298 0.000 1.066 17 M CA 1.149 56.096 55.300 -0.588 0.000 1.087 17 M CB 0.053 32.112 32.600 -0.902 0.000 1.406 17 M HN 0.168 nan 8.290 nan 0.000 0.459 18 V N -0.141 119.627 119.914 -0.242 0.000 2.261 18 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 18 V C 2.293 178.276 176.094 -0.184 0.000 1.047 18 V CA 2.224 64.426 62.300 -0.164 0.000 1.015 18 V CB -0.910 30.852 31.823 -0.101 0.000 0.642 18 V HN 0.529 nan 8.190 nan 0.000 0.446 19 S N -0.118 115.501 115.700 -0.135 0.000 2.368 19 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 19 S C 1.897 176.335 174.600 -0.270 0.000 1.030 19 S CA 1.548 59.629 58.200 -0.199 0.000 0.999 19 S CB -0.359 62.935 63.200 0.157 0.000 0.844 19 S HN 0.493 nan 8.310 nan 0.000 0.459 20 I N 1.904 122.385 120.570 -0.147 0.000 2.208 20 I HA -0.215 3.954 4.170 -0.000 0.000 0.245 20 I C 1.920 177.965 176.117 -0.120 0.000 1.097 20 I CA 1.242 62.483 61.300 -0.097 0.000 1.363 20 I CB -0.458 37.536 38.000 -0.010 0.000 1.051 20 I HN 0.211 nan 8.210 nan 0.000 0.413 21 D N 0.142 120.458 120.400 -0.139 0.000 2.149 21 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 21 D C 2.132 178.349 176.300 -0.137 0.000 0.972 21 D CA 0.972 54.904 54.000 -0.113 0.000 0.835 21 D CB -0.236 40.503 40.800 -0.102 0.000 0.966 21 D HN 0.223 nan 8.370 nan 0.000 0.476 22 Q N 0.483 120.140 119.800 -0.239 0.000 2.170 22 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 22 Q C 2.199 178.093 176.000 -0.177 0.000 0.976 22 Q CA 0.753 56.402 55.803 -0.257 0.000 0.858 22 Q CB -0.236 28.187 28.738 -0.526 0.000 0.907 22 Q HN 0.301 nan 8.270 nan 0.000 0.433 23 L N -0.924 120.172 121.223 -0.212 0.000 2.044 23 L HA -0.131 4.208 4.340 -0.000 0.000 0.205 23 L C 2.161 179.035 176.870 0.007 0.000 1.075 23 L CA 0.820 55.603 54.840 -0.095 0.000 0.747 23 L CB -0.433 41.498 42.059 -0.214 0.000 0.903 23 L HN 0.249 nan 8.230 nan 0.000 0.435 24 L N -0.331 120.873 121.223 -0.032 0.000 2.079 24 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 24 L C 2.084 178.963 176.870 0.015 0.000 1.081 24 L CA 1.190 56.029 54.840 -0.001 0.000 0.752 24 L CB -0.577 41.473 42.059 -0.014 0.000 0.896 24 L HN 0.284 nan 8.230 nan 0.000 0.433 25 D N -0.428 119.972 120.400 0.001 0.000 2.097 25 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 25 D C 2.348 178.667 176.300 0.032 0.000 0.989 25 D CA 1.614 55.619 54.000 0.008 0.000 0.827 25 D CB -0.093 40.703 40.800 -0.007 0.000 0.966 25 D HN 0.290 nan 8.370 nan 0.000 0.456 26 S N -0.505 115.232 115.700 0.062 0.000 2.465 26 S HA -0.133 4.337 4.470 -0.000 0.000 0.241 26 S C 1.557 176.197 174.600 0.066 0.000 1.000 26 S CA 0.727 58.974 58.200 0.078 0.000 0.964 26 S CB -0.304 62.989 63.200 0.156 0.000 0.763 26 S HN 0.235 nan 8.310 nan 0.000 0.512 27 M N 0.324 119.969 119.600 0.075 0.000 2.475 27 M HA 0.266 4.746 4.480 -0.000 0.000 0.283 27 M C 2.073 178.397 176.300 0.040 0.000 1.165 27 M CA 0.304 55.642 55.300 0.063 0.000 0.976 27 M CB 0.294 32.947 32.600 0.088 0.000 1.428 27 M HN 0.478 nan 8.290 nan 0.000 0.495 28 K N 0.616 121.034 120.400 0.029 0.000 2.209 28 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 28 K C 1.436 178.048 176.600 0.019 0.000 1.048 28 K CA 1.233 57.532 56.287 0.020 0.000 0.940 28 K CB -0.497 32.011 32.500 0.013 0.000 0.729 28 K HN 0.318 nan 8.250 nan 0.000 0.451 29 E N -0.254 119.959 120.200 0.020 0.000 2.478 29 E HA 0.113 4.463 4.350 -0.000 0.000 0.198 29 E C 0.171 176.785 176.600 0.024 0.000 1.046 29 E CA 0.095 56.506 56.400 0.018 0.000 0.870 29 E CB -0.228 29.480 29.700 0.014 0.000 0.818 29 E HN 0.666 nan 8.360 nan 0.000 0.527 30 I N -0.066 120.523 120.570 0.032 0.000 2.440 30 I HA 0.331 4.501 4.170 -0.000 0.000 0.294 30 I C 1.118 177.257 176.117 0.037 0.000 0.995 30 I CA -0.146 61.179 61.300 0.042 0.000 1.306 30 I CB 1.684 39.717 38.000 0.056 0.000 1.407 30 I HN -0.016 nan 8.210 nan 0.000 0.501 31 G N 2.214 111.038 108.800 0.041 0.000 3.403 31 G HA2 0.195 4.155 3.960 -0.000 0.000 0.156 31 G HA3 0.195 4.155 3.960 -0.000 0.000 0.156 31 G C 0.952 175.874 174.900 0.036 0.000 1.210 31 G CA 0.578 45.698 45.100 0.034 0.000 1.452 31 G HN 0.564 nan 8.290 nan 0.000 0.720 32 S N 1.004 116.721 115.700 0.028 0.000 2.359 32 S HA -0.196 4.274 4.470 -0.000 0.000 0.222 32 S C 1.912 176.531 174.600 0.032 0.000 1.038 32 S CA 2.624 60.840 58.200 0.026 0.000 1.051 32 S CB -0.881 62.331 63.200 0.019 0.000 0.944 32 S HN 0.482 nan 8.310 nan 0.000 0.433 33 N N 0.598 119.318 118.700 0.034 0.000 2.231 33 N HA -0.210 4.530 4.740 -0.000 0.000 0.199 33 N C 1.753 177.291 175.510 0.047 0.000 0.965 33 N CA 2.402 55.475 53.050 0.038 0.000 0.919 33 N CB -1.003 37.509 38.487 0.042 0.000 1.067 33 N HN 0.908 nan 8.380 nan 0.000 0.583 34 c N -3.159 115.480 118.600 0.065 0.000 3.364 34 c HA 0.494 5.063 4.570 -0.000 0.000 0.340 34 c C 1.854 175.994 174.090 0.082 0.000 1.336 34 c CA -0.994 55.385 56.329 0.083 0.000 1.778 34 c CB -0.992 41.598 42.510 0.133 0.000 2.398 34 c HN 0.402 nan 8.230 nan 0.000 0.667 35 L N 1.668 122.933 121.223 0.070 0.000 4.125 35 L HA -0.358 3.982 4.340 -0.000 0.000 0.054 35 L C 0.516 177.428 176.870 0.071 0.000 3.346 35 L CA 2.094 56.968 54.840 0.058 0.000 1.563 35 L CB -0.907 41.171 42.059 0.031 0.000 2.912 35 L HN 0.535 nan 8.230 nan 0.000 0.722 36 N N 0.073 118.794 118.700 0.035 0.000 2.414 36 N HA 0.309 5.049 4.740 -0.000 0.000 0.256 36 N C 0.217 175.709 175.510 -0.030 0.000 1.029 36 N CA 0.867 53.932 53.050 0.024 0.000 0.948 36 N CB 0.824 39.314 38.487 0.004 0.000 1.102 36 N HN 0.409 nan 8.380 nan 0.000 0.496 37 N N 2.058 120.690 118.700 -0.113 0.000 2.197 37 N HA 0.179 4.919 4.740 -0.000 0.000 0.201 37 N C 0.348 175.644 175.510 -0.357 0.000 1.148 37 N CA 0.539 53.383 53.050 -0.344 0.000 0.883 37 N CB -0.603 37.453 38.487 -0.719 0.000 1.012 37 N HN 0.798 nan 8.380 nan 0.000 0.507 38 E N -0.510 119.616 120.200 -0.123 0.000 2.369 38 E HA -0.116 4.234 4.350 -0.000 0.000 0.165 38 E C -0.289 176.385 176.600 0.123 0.000 1.622 38 E CA 0.622 57.067 56.400 0.076 0.000 0.660 38 E CB -3.021 26.705 29.700 0.043 0.000 1.085 38 E HN 0.738 nan 8.360 nan 0.000 0.346 39 F N 1.154 121.340 119.950 0.393 0.000 2.459 39 F HA 0.297 4.824 4.527 -0.000 0.000 0.346 39 F C 1.904 177.913 175.800 0.348 0.000 1.128 39 F CA -0.192 58.056 58.000 0.414 0.000 1.268 39 F CB 0.597 39.978 39.000 0.636 0.000 1.161 39 F HN 0.356 nan 8.300 nan 0.000 0.583 40 N N 1.387 120.343 118.700 0.427 0.000 2.096 40 N HA -0.302 4.438 4.740 -0.000 0.000 0.195 40 N C 1.907 177.598 175.510 0.301 0.000 1.017 40 N CA 1.646 54.874 53.050 0.295 0.000 0.870 40 N CB -0.626 37.999 38.487 0.230 0.000 1.024 40 N HN 0.632 nan 8.380 nan 0.000 0.434 41 F N 1.215 121.260 119.950 0.159 0.000 2.091 41 F HA -0.194 4.332 4.527 -0.000 0.000 0.299 41 F C 1.922 177.706 175.800 -0.028 0.000 1.103 41 F CA 1.510 59.499 58.000 -0.018 0.000 1.228 41 F CB -0.627 38.243 39.000 -0.216 0.000 0.984 41 F HN -0.062 nan 8.300 nan 0.000 0.477 42 F N 0.008 120.133 119.950 0.291 0.000 2.502 42 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 42 F C 2.377 178.232 175.800 0.091 0.000 1.111 42 F CA 1.009 59.103 58.000 0.157 0.000 1.445 42 F CB -1.091 38.033 39.000 0.206 0.000 1.081 42 F HN -0.012 nan 8.300 nan 0.000 0.558 43 K N 1.062 121.602 120.400 0.233 0.000 2.029 43 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 43 K C 2.304 178.940 176.600 0.061 0.000 1.042 43 K CA 1.314 57.687 56.287 0.144 0.000 0.949 43 K CB -1.424 31.162 32.500 0.143 0.000 0.740 43 K HN 0.229 nan 8.250 nan 0.000 0.442 44 R N 1.303 121.828 120.500 0.042 0.000 2.109 44 R HA -0.042 4.298 4.340 -0.000 0.000 0.227 44 R C 1.408 177.615 176.300 -0.156 0.000 1.132 44 R CA 1.854 57.926 56.100 -0.046 0.000 0.907 44 R CB -1.499 28.817 30.300 0.028 0.000 0.825 44 R HN 0.828 nan 8.270 nan 0.000 0.432 45 H N -0.606 118.294 119.070 -0.284 0.000 2.582 45 H HA 0.666 5.222 4.556 -0.000 0.000 0.345 45 H C -0.214 175.103 175.328 -0.020 0.000 1.104 45 H CA 0.081 55.989 56.048 -0.233 0.000 1.390 45 H CB 0.844 30.268 29.762 -0.562 0.000 1.461 45 H HN 0.517 nan 8.280 nan 0.000 0.551 46 I N 0.420 121.107 120.570 0.195 0.000 2.913 46 I HA 0.138 4.308 4.170 -0.000 0.000 0.302 46 I C -0.574 175.463 176.117 -0.133 0.000 1.246 46 I CA -0.908 60.417 61.300 0.042 0.000 1.010 46 I CB 2.274 40.260 38.000 -0.023 0.000 1.259 46 I HN 0.564 nan 8.210 nan 0.000 0.434 47 c N 3.699 121.969 118.600 -0.550 0.000 2.183 47 c HA 0.319 4.888 4.570 -0.000 0.000 0.409 47 c C -0.281 173.655 174.090 -0.257 0.000 1.022 47 c CA -0.436 55.557 56.329 -0.559 0.000 1.367 47 c CB -2.015 39.976 42.510 -0.864 0.000 1.650 47 c HN 0.541 nan 8.230 nan 0.000 0.499 48 D N 2.746 123.061 120.400 -0.141 0.000 2.210 48 D HA 0.293 4.933 4.640 -0.000 0.000 0.249 48 D C 1.082 177.336 176.300 -0.076 0.000 1.078 48 D CA 0.245 54.189 54.000 -0.093 0.000 0.875 48 D CB 1.955 42.719 40.800 -0.061 0.000 1.175 48 D HN 0.588 nan 8.370 nan 0.000 0.440 49 A N 2.813 125.593 122.820 -0.067 0.000 1.997 49 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 49 A C 1.467 179.027 177.584 -0.040 0.000 1.172 49 A CA 1.984 53.990 52.037 -0.052 0.000 0.645 49 A CB -1.465 17.510 19.000 -0.041 0.000 0.813 49 A HN 0.751 nan 8.150 nan 0.000 0.454 50 N N -0.004 118.674 118.700 -0.036 0.000 2.598 50 N HA 0.461 5.201 4.740 -0.000 0.000 0.300 50 N C 0.457 175.953 175.510 -0.024 0.000 1.224 50 N CA 1.486 54.519 53.050 -0.027 0.000 1.125 50 N CB -1.549 36.923 38.487 -0.025 0.000 1.468 50 N HN 1.666 nan 8.380 nan 0.000 0.504 51 K N 1.064 121.450 120.400 -0.023 0.000 6.098 51 K HA -0.097 4.223 4.320 -0.000 0.000 0.538 51 K C 0.715 177.303 176.600 -0.019 0.000 1.338 51 K CA 1.008 57.283 56.287 -0.019 0.000 1.473 51 K CB -2.053 30.440 32.500 -0.011 0.000 1.815 51 K HN 1.102 nan 8.250 nan 0.000 0.359 52 E N 1.036 121.215 120.200 -0.034 0.000 2.474 52 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 52 E C 1.761 178.348 176.600 -0.021 0.000 1.039 52 E CA 0.720 57.100 56.400 -0.033 0.000 0.881 52 E CB 0.269 29.914 29.700 -0.092 0.000 0.970 52 E HN 0.913 nan 8.360 nan 0.000 0.486 53 G N 1.282 110.054 108.800 -0.048 0.000 2.484 53 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 53 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 53 G C 1.709 176.587 174.900 -0.038 0.000 1.130 53 G CA 1.455 46.503 45.100 -0.086 0.000 0.784 53 G HN 0.425 nan 8.290 nan 0.000 0.543 54 M N 0.024 119.632 119.600 0.014 0.000 2.476 54 M HA 0.395 4.875 4.480 -0.000 0.000 0.262 54 M C 2.192 178.538 176.300 0.076 0.000 1.079 54 M CA 1.177 56.498 55.300 0.036 0.000 1.104 54 M CB -1.256 31.368 32.600 0.040 0.000 1.409 54 M HN 0.330 nan 8.290 nan 0.000 0.467 55 F N 0.344 120.263 119.950 -0.051 0.000 2.118 55 F HA 0.046 4.573 4.527 -0.000 0.000 0.293 55 F C 1.829 177.606 175.800 -0.039 0.000 1.102 55 F CA 1.846 59.827 58.000 -0.031 0.000 1.247 55 F CB -0.131 38.830 39.000 -0.064 0.000 1.017 55 F HN 0.222 nan 8.300 nan 0.000 0.475 56 L N -0.611 120.562 121.223 -0.083 0.000 2.217 56 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 56 L C 2.940 179.709 176.870 -0.168 0.000 1.107 56 L CA 1.240 55.945 54.840 -0.225 0.000 0.783 56 L CB -1.470 40.334 42.059 -0.425 0.000 0.919 56 L HN 0.280 nan 8.230 nan 0.000 0.442 57 F N -0.070 119.815 119.950 -0.110 0.000 2.293 57 F HA -0.115 4.411 4.527 -0.000 0.000 0.300 57 F C 2.684 178.451 175.800 -0.055 0.000 1.086 57 F CA 1.471 59.438 58.000 -0.054 0.000 1.375 57 F CB -0.471 38.516 39.000 -0.023 0.000 1.045 57 F HN 0.009 nan 8.300 nan 0.000 0.516 58 R N -0.101 120.345 120.500 -0.089 0.000 2.064 58 R HA 0.183 4.523 4.340 -0.000 0.000 0.221 58 R C 2.779 179.007 176.300 -0.119 0.000 1.136 58 R CA 1.207 57.257 56.100 -0.082 0.000 0.980 58 R CB -1.179 29.069 30.300 -0.087 0.000 0.876 58 R HN 0.432 nan 8.270 nan 0.000 0.437 59 A N 1.267 123.958 122.820 -0.215 0.000 2.032 59 A HA -0.135 4.185 4.320 -0.000 0.000 0.221 59 A C 2.247 179.743 177.584 -0.147 0.000 1.165 59 A CA 1.889 53.786 52.037 -0.234 0.000 0.645 59 A CB -0.429 18.307 19.000 -0.440 0.000 0.807 59 A HN 0.375 nan 8.150 nan 0.000 0.453 60 A N -0.440 122.321 122.820 -0.099 0.000 1.854 60 A HA 0.081 4.400 4.320 -0.000 0.000 0.214 60 A C 2.487 180.049 177.584 -0.038 0.000 1.192 60 A CA 2.495 54.514 52.037 -0.031 0.000 0.611 60 A CB -0.985 18.018 19.000 0.005 0.000 0.832 60 A HN 0.748 nan 8.150 nan 0.000 0.442 61 R N 0.278 120.747 120.500 -0.052 0.000 2.127 61 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 61 R C 2.119 178.374 176.300 -0.075 0.000 1.134 61 R CA 2.423 58.493 56.100 -0.049 0.000 0.975 61 R CB -1.058 29.214 30.300 -0.047 0.000 0.865 61 R HN 0.663 nan 8.270 nan 0.000 0.447 62 K N 0.263 120.580 120.400 -0.137 0.000 2.148 62 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 62 K C 1.962 178.557 176.600 -0.008 0.000 1.050 62 K CA 1.103 57.276 56.287 -0.191 0.000 0.942 62 K CB -0.214 31.997 32.500 -0.482 0.000 0.724 62 K HN 0.430 nan 8.250 nan 0.000 0.446 63 L N 0.142 121.368 121.223 0.005 0.000 2.376 63 L HA -0.002 4.338 4.340 -0.000 0.000 0.219 63 L C 2.334 179.299 176.870 0.157 0.000 1.133 63 L CA 0.595 55.473 54.840 0.064 0.000 0.816 63 L CB -0.192 41.845 42.059 -0.037 0.000 0.933 63 L HN 0.156 nan 8.230 nan 0.000 0.449 64 R N 0.065 120.611 120.500 0.078 0.000 2.316 64 R HA -0.087 4.253 4.340 -0.000 0.000 0.202 64 R C 1.604 177.936 176.300 0.053 0.000 1.029 64 R CA 0.558 56.691 56.100 0.055 0.000 1.018 64 R CB 0.135 30.440 30.300 0.008 0.000 0.888 64 R HN 0.470 nan 8.270 nan 0.000 0.471 65 Q N -1.044 118.796 119.800 0.067 0.000 2.320 65 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 65 Q C -0.101 175.745 176.000 -0.255 0.000 0.910 65 Q CA 0.239 55.967 55.803 -0.126 0.000 0.946 65 Q CB 0.537 29.105 28.738 -0.283 0.000 1.062 65 Q HN 0.289 nan 8.270 nan 0.000 0.503 66 F N -0.282 119.643 119.950 -0.041 0.000 2.653 66 F HA 0.215 4.742 4.527 -0.000 0.000 0.304 66 F C 0.271 176.090 175.800 0.032 0.000 1.092 66 F CA -0.184 57.821 58.000 0.008 0.000 1.279 66 F CB 0.627 39.653 39.000 0.044 0.000 1.044 66 F HN -0.086 nan 8.300 nan 0.000 0.564 67 L N 1.084 122.393 121.223 0.143 0.000 2.312 67 L HA 0.167 4.507 4.340 -0.000 0.000 0.287 67 L C 0.916 177.817 176.870 0.051 0.000 1.091 67 L CA -0.381 54.516 54.840 0.094 0.000 0.846 67 L CB 0.088 42.183 42.059 0.061 0.000 1.219 67 L HN -0.106 nan 8.230 nan 0.000 0.439 68 K N 1.726 122.163 120.400 0.063 0.000 3.040 68 K HA 0.123 4.443 4.320 -0.000 0.000 0.353 68 K C 1.110 177.722 176.600 0.020 0.000 1.045 68 K CA 0.633 56.940 56.287 0.034 0.000 1.127 68 K CB -0.226 32.301 32.500 0.046 0.000 1.003 68 K HN 0.614 nan 8.250 nan 0.000 0.438 69 M N 1.861 121.470 119.600 0.016 0.000 3.700 69 M HA 0.200 4.680 4.480 -0.000 0.000 0.190 69 M C 0.271 176.579 176.300 0.014 0.000 1.422 69 M CA 0.253 55.559 55.300 0.010 0.000 1.646 69 M CB -2.137 30.467 32.600 0.006 0.000 1.154 69 M HN 0.561 nan 8.290 nan 0.000 0.506 70 N N 0.044 118.755 118.700 0.019 0.000 2.714 70 N HA -0.123 4.617 4.740 -0.000 0.000 0.253 70 N C -0.265 175.258 175.510 0.022 0.000 1.024 70 N CA 1.024 54.085 53.050 0.019 0.000 0.726 70 N CB -1.721 36.773 38.487 0.010 0.000 0.908 70 N HN 0.838 nan 8.380 nan 0.000 0.542 71 S N -0.213 115.507 115.700 0.033 0.000 2.584 71 S HA 0.165 4.635 4.470 -0.000 0.000 0.270 71 S C 1.463 176.082 174.600 0.033 0.000 1.346 71 S CA -0.105 58.116 58.200 0.035 0.000 1.018 71 S CB 1.566 64.797 63.200 0.051 0.000 0.899 71 S HN 0.423 nan 8.310 nan 0.000 0.542 72 T N 1.463 116.033 114.554 0.026 0.000 3.251 72 T HA 0.327 4.677 4.350 -0.000 0.000 0.259 72 T C 0.682 175.396 174.700 0.023 0.000 0.998 72 T CA -0.249 61.861 62.100 0.016 0.000 0.905 72 T CB -0.956 67.916 68.868 0.008 0.000 1.067 72 T HN 0.647 nan 8.240 nan 0.000 0.569 73 G N 0.354 109.183 108.800 0.050 0.000 2.572 73 G HA2 0.252 4.212 3.960 -0.000 0.000 0.261 73 G HA3 0.252 4.212 3.960 -0.000 0.000 0.261 73 G C 0.283 175.225 174.900 0.069 0.000 1.197 73 G CA -0.467 44.676 45.100 0.072 0.000 0.870 73 G HN 0.348 nan 8.290 nan 0.000 0.548 74 D N -0.164 120.285 120.400 0.082 0.000 2.178 74 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 74 D C 1.735 178.107 176.300 0.120 0.000 0.974 74 D CA 0.771 54.793 54.000 0.037 0.000 0.841 74 D CB -0.058 40.804 40.800 0.102 0.000 0.953 74 D HN 0.315 nan 8.370 nan 0.000 0.478 75 F N 1.592 121.583 119.950 0.069 0.000 2.075 75 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 75 F C 1.497 177.341 175.800 0.074 0.000 1.113 75 F CA 1.609 59.669 58.000 0.101 0.000 1.218 75 F CB -0.264 38.778 39.000 0.070 0.000 0.984 75 F HN -0.161 nan 8.300 nan 0.000 0.472 76 D N 0.267 120.775 120.400 0.180 0.000 2.117 76 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 76 D C 2.388 178.675 176.300 -0.022 0.000 0.987 76 D CA 1.637 55.679 54.000 0.070 0.000 0.829 76 D CB -0.442 40.421 40.800 0.105 0.000 0.961 76 D HN 0.276 nan 8.370 nan 0.000 0.460 77 L N 0.288 121.484 121.223 -0.046 0.000 2.012 77 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 77 L C 2.438 179.218 176.870 -0.151 0.000 1.073 77 L CA 1.189 55.960 54.840 -0.115 0.000 0.748 77 L CB -0.568 41.385 42.059 -0.177 0.000 0.891 77 L HN 0.280 nan 8.230 nan 0.000 0.431 78 H N -0.116 118.902 119.070 -0.086 0.000 2.387 78 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 78 H C 2.405 177.644 175.328 -0.148 0.000 1.090 78 H CA 1.284 57.261 56.048 -0.119 0.000 1.332 78 H CB -0.127 29.544 29.762 -0.152 0.000 1.386 78 H HN 0.315 nan 8.280 nan 0.000 0.516 79 L N 0.112 121.279 121.223 -0.093 0.000 2.012 79 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 79 L C 2.646 179.490 176.870 -0.043 0.000 1.073 79 L CA 0.862 55.628 54.840 -0.122 0.000 0.748 79 L CB -0.478 41.486 42.059 -0.159 0.000 0.891 79 L HN 0.179 nan 8.230 nan 0.000 0.431 80 L N -0.362 120.843 121.223 -0.030 0.000 1.994 80 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 80 L C 2.713 179.584 176.870 0.002 0.000 1.071 80 L CA 1.537 56.371 54.840 -0.010 0.000 0.745 80 L CB -0.464 41.585 42.059 -0.017 0.000 0.892 80 L HN 0.209 nan 8.230 nan 0.000 0.431 81 K N -0.474 119.924 120.400 -0.004 0.000 2.009 81 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 81 K C 1.985 178.606 176.600 0.036 0.000 1.049 81 K CA 1.505 57.800 56.287 0.012 0.000 0.929 81 K CB -0.466 32.043 32.500 0.015 0.000 0.714 81 K HN 0.103 nan 8.250 nan 0.000 0.440 82 V N 1.884 121.822 119.914 0.041 0.000 2.407 82 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 82 V C 2.551 178.709 176.094 0.107 0.000 1.055 82 V CA 2.161 64.504 62.300 0.072 0.000 1.049 82 V CB -0.606 31.245 31.823 0.046 0.000 0.662 82 V HN 0.460 nan 8.190 nan 0.000 0.455 83 S N 0.400 116.138 115.700 0.064 0.000 2.331 83 S HA -0.196 4.274 4.470 -0.000 0.000 0.208 83 S C 1.831 176.480 174.600 0.081 0.000 1.032 83 S CA 1.268 59.508 58.200 0.067 0.000 0.991 83 S CB -0.755 62.464 63.200 0.032 0.000 0.980 83 S HN 0.611 nan 8.310 nan 0.000 0.433 84 E N 1.586 121.818 120.200 0.054 0.000 2.114 84 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 84 E C 2.264 178.907 176.600 0.072 0.000 1.008 84 E CA 1.117 57.549 56.400 0.052 0.000 0.810 84 E CB -0.900 28.818 29.700 0.031 0.000 0.739 84 E HN 0.726 nan 8.360 nan 0.000 0.456 85 G N 0.340 109.182 108.800 0.070 0.000 2.446 85 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 85 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 85 G C 1.643 176.630 174.900 0.144 0.000 1.168 85 G CA 1.416 46.559 45.100 0.072 0.000 0.771 85 G HN 0.209 nan 8.290 nan 0.000 0.551 86 T N 0.634 115.332 114.554 0.241 0.000 2.904 86 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 86 T C 2.646 177.548 174.700 0.337 0.000 1.059 86 T CA 1.585 63.975 62.100 0.483 0.000 1.137 86 T CB -0.334 68.859 68.868 0.541 0.000 0.879 86 T HN 0.283 nan 8.240 nan 0.000 0.467 87 T N 2.345 117.010 114.554 0.185 0.000 2.595 87 T HA -0.025 4.325 4.350 -0.000 0.000 0.264 87 T C 1.891 176.666 174.700 0.125 0.000 1.058 87 T CA 1.181 63.354 62.100 0.121 0.000 1.166 87 T CB -0.457 68.456 68.868 0.075 0.000 0.863 87 T HN 0.349 nan 8.240 nan 0.000 0.415 88 I N 1.107 121.742 120.570 0.108 0.000 2.361 88 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 88 I C 2.377 178.561 176.117 0.113 0.000 1.133 88 I CA 0.891 62.244 61.300 0.089 0.000 1.413 88 I CB -0.151 37.886 38.000 0.061 0.000 1.073 88 I HN 0.123 nan 8.210 nan 0.000 0.424 89 L N 0.757 122.075 121.223 0.159 0.000 2.549 89 L HA -0.006 4.334 4.340 -0.000 0.000 0.229 89 L C 2.019 179.059 176.870 0.283 0.000 1.158 89 L CA 1.127 56.072 54.840 0.174 0.000 0.842 89 L CB -0.863 41.256 42.059 0.100 0.000 0.952 89 L HN 0.426 nan 8.230 nan 0.000 0.452 90 L N 0.027 121.408 121.223 0.264 0.000 2.102 90 L HA -0.065 4.275 4.340 -0.000 0.000 0.202 90 L C 2.732 179.673 176.870 0.119 0.000 1.076 90 L CA 1.440 56.399 54.840 0.199 0.000 0.761 90 L CB -0.704 41.428 42.059 0.123 0.000 0.921 90 L HN 0.498 nan 8.230 nan 0.000 0.444 91 N N 1.130 119.885 118.700 0.092 0.000 2.039 91 N HA -0.253 4.487 4.740 -0.000 0.000 0.193 91 N C 2.083 177.632 175.510 0.064 0.000 1.044 91 N CA 1.904 54.993 53.050 0.064 0.000 0.847 91 N CB -1.103 37.414 38.487 0.051 0.000 1.030 91 N HN 0.505 nan 8.380 nan 0.000 0.422 92 C N 1.327 120.667 119.300 0.068 0.000 2.403 92 C HA 0.036 4.496 4.460 -0.000 0.000 0.279 92 C C 2.534 177.563 174.990 0.065 0.000 1.269 92 C CA 2.332 61.385 59.018 0.058 0.000 1.774 92 C CB -1.897 25.875 27.740 0.053 0.000 1.993 92 C HN 0.744 nan 8.230 nan 0.000 0.496 93 T N -1.237 113.372 114.554 0.092 0.000 3.287 93 T HA 0.541 4.891 4.350 -0.000 0.000 0.253 93 T C 1.474 176.223 174.700 0.082 0.000 0.975 93 T CA 1.370 63.530 62.100 0.101 0.000 0.912 93 T CB -0.594 68.373 68.868 0.165 0.000 1.071 93 T HN 2.296 nan 8.240 nan 0.000 0.578 94 G N -0.088 108.748 108.800 0.061 0.000 2.936 94 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.237 94 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.237 94 G C 0.183 175.107 174.900 0.039 0.000 1.403 94 G CA 0.349 45.475 45.100 0.045 0.000 1.011 94 G HN 1.131 nan 8.290 nan 0.000 0.568 95 Q N -0.117 119.701 119.800 0.031 0.000 2.492 95 Q HA 0.476 4.816 4.340 -0.000 0.000 0.366 95 Q C 0.582 176.598 176.000 0.027 0.000 1.172 95 Q CA 2.177 57.993 55.803 0.022 0.000 1.089 95 Q CB -0.019 28.725 28.738 0.010 0.000 1.174 95 Q HN 2.443 nan 8.270 nan 0.000 0.421 96 V N -1.337 118.590 119.914 0.022 0.000 3.268 96 V HA 0.838 4.958 4.120 -0.000 0.000 0.270 96 V C -0.368 175.737 176.094 0.019 0.000 1.845 96 V CA 0.357 62.672 62.300 0.024 0.000 1.004 96 V CB 0.480 32.321 31.823 0.030 0.000 1.290 96 V HN 1.293 nan 8.190 nan 0.000 0.477 97 K N -1.062 119.350 120.400 0.019 0.000 2.398 97 K HA 1.076 5.396 4.320 -0.000 0.000 0.264 97 K C 0.485 177.095 176.600 0.016 0.000 0.766 97 K CA 0.540 56.836 56.287 0.016 0.000 0.607 97 K CB 0.344 32.852 32.500 0.014 0.000 1.312 97 K HN 2.946 nan 8.250 nan 0.000 0.334 123 K N 0.701 121.044 120.400 -0.095 0.000 3.206 123 K HA 0.683 5.003 4.320 -0.000 0.000 0.284 123 K C -0.168 176.348 176.600 -0.141 0.000 1.082 123 K CA -0.075 56.148 56.287 -0.106 0.000 1.536 123 K CB 0.035 32.469 32.500 -0.109 0.000 1.993 123 K HN 0.601 nan 8.250 nan 0.000 0.646 124 K N -0.044 120.245 120.400 -0.184 0.000 2.532 124 K HA 0.502 4.822 4.320 -0.000 0.000 0.265 124 K C -0.696 175.683 176.600 -0.369 0.000 0.948 124 K CA -0.486 55.651 56.287 -0.250 0.000 0.842 124 K CB 1.829 34.221 32.500 -0.180 0.000 1.392 124 K HN 0.303 nan 8.250 nan 0.000 0.436 125 L N 1.142 121.996 121.223 -0.615 0.000 2.354 125 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 125 L C 0.600 176.996 176.870 -0.790 0.000 1.005 125 L CA -0.602 53.736 54.840 -0.837 0.000 0.819 125 L CB 1.883 43.129 42.059 -1.356 0.000 1.311 125 L HN 0.685 nan 8.230 nan 0.000 0.423 126 N N -0.586 117.880 118.700 -0.391 0.000 2.211 126 N HA -0.019 4.721 4.740 -0.000 0.000 0.216 126 N C -0.168 175.408 175.510 0.110 0.000 1.240 126 N CA -0.131 52.860 53.050 -0.098 0.000 0.895 126 N CB 0.645 39.095 38.487 -0.063 0.000 1.102 126 N HN 0.585 nan 8.380 nan 0.000 0.498 127 D N 1.005 121.477 120.400 0.120 0.000 2.363 127 D HA 0.039 4.679 4.640 -0.000 0.000 0.263 127 D C 1.209 177.750 176.300 0.401 0.000 1.258 127 D CA 0.219 54.368 54.000 0.248 0.000 0.907 127 D CB 0.518 41.462 40.800 0.240 0.000 1.107 127 D HN 0.233 nan 8.370 nan 0.000 0.495 128 L N 2.914 124.318 121.223 0.302 0.000 2.240 128 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 128 L C 2.276 179.271 176.870 0.208 0.000 1.106 128 L CA 0.231 55.225 54.840 0.256 0.000 0.793 128 L CB -0.157 42.010 42.059 0.181 0.000 0.927 128 L HN 0.546 nan 8.230 nan 0.000 0.446 129 c N -0.616 118.125 118.600 0.235 0.000 2.429 129 c HA -0.202 4.368 4.570 -0.000 0.000 0.277 129 c C 2.626 176.822 174.090 0.176 0.000 1.262 129 c CA 0.417 56.881 56.329 0.225 0.000 1.733 129 c CB -0.858 41.846 42.510 0.323 0.000 2.010 129 c HN 0.505 nan 8.230 nan 0.000 0.483 130 F N 1.480 121.431 119.950 0.000 0.000 2.039 130 F HA -0.107 4.420 4.527 -0.000 0.000 0.294 130 F C 2.193 177.951 175.800 -0.071 0.000 1.130 130 F CA 1.702 59.544 58.000 -0.263 0.000 1.189 130 F CB -0.890 37.890 39.000 -0.367 0.000 0.983 130 F HN 0.105 nan 8.300 nan 0.000 0.471 131 L N 1.166 122.542 121.223 0.256 0.000 2.085 131 L HA -0.319 4.021 4.340 -0.000 0.000 0.218 131 L C 2.366 179.169 176.870 -0.111 0.000 1.080 131 L CA 2.429 57.189 54.840 -0.134 0.000 0.776 131 L CB -1.026 40.833 42.059 -0.333 0.000 0.891 131 L HN 0.322 nan 8.230 nan 0.000 0.437 132 K N -0.899 119.481 120.400 -0.033 0.000 1.965 132 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 132 K C 2.265 178.820 176.600 -0.075 0.000 1.046 132 K CA 1.615 57.883 56.287 -0.031 0.000 0.944 132 K CB -0.269 32.237 32.500 0.010 0.000 0.726 132 K HN 0.257 nan 8.250 nan 0.000 0.441 133 R N 0.486 120.907 120.500 -0.131 0.000 2.140 133 R HA -0.209 4.131 4.340 -0.000 0.000 0.250 133 R C 2.392 178.600 176.300 -0.154 0.000 1.150 133 R CA 1.607 57.558 56.100 -0.250 0.000 0.966 133 R CB -0.681 29.311 30.300 -0.513 0.000 0.869 133 R HN 0.271 nan 8.270 nan 0.000 0.445 134 L N 1.190 122.372 121.223 -0.067 0.000 2.042 134 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 134 L C 2.061 178.984 176.870 0.089 0.000 1.076 134 L CA 1.661 56.555 54.840 0.090 0.000 0.749 134 L CB -0.396 41.624 42.059 -0.066 0.000 0.893 134 L HN 0.142 nan 8.230 nan 0.000 0.432 135 L N -1.446 119.781 121.223 0.007 0.000 2.109 135 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 135 L C 2.569 179.481 176.870 0.070 0.000 1.086 135 L CA 0.901 55.760 54.840 0.033 0.000 0.760 135 L CB -0.546 41.500 42.059 -0.023 0.000 0.910 135 L HN 0.360 nan 8.230 nan 0.000 0.437 136 Q N -0.009 119.807 119.800 0.028 0.000 1.985 136 Q HA -0.245 4.095 4.340 -0.000 0.000 0.207 136 Q C 2.194 178.236 176.000 0.070 0.000 0.996 136 Q CA 1.750 57.568 55.803 0.024 0.000 0.851 136 Q CB -0.171 28.545 28.738 -0.037 0.000 0.921 136 Q HN 0.395 nan 8.270 nan 0.000 0.418 137 E N 0.748 121.002 120.200 0.090 0.000 2.049 137 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 137 E C 2.040 178.786 176.600 0.245 0.000 1.007 137 E CA 1.157 57.652 56.400 0.158 0.000 0.809 137 E CB -0.520 29.394 29.700 0.357 0.000 0.749 137 E HN 0.444 nan 8.360 nan 0.000 0.450 138 I N 1.018 121.774 120.570 0.310 0.000 2.315 138 I HA -0.307 3.863 4.170 -0.000 0.000 0.251 138 I C 2.613 178.932 176.117 0.337 0.000 1.125 138 I CA 1.331 62.809 61.300 0.296 0.000 1.392 138 I CB -0.257 37.895 38.000 0.252 0.000 1.065 138 I HN 0.103 nan 8.210 nan 0.000 0.424 139 K N 0.513 121.084 120.400 0.285 0.000 1.991 139 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 139 K C 2.128 178.867 176.600 0.231 0.000 1.045 139 K CA 1.881 58.356 56.287 0.314 0.000 0.937 139 K CB -0.106 32.515 32.500 0.201 0.000 0.720 139 K HN 0.157 nan 8.250 nan 0.000 0.438 140 T N 0.910 115.539 114.554 0.124 0.000 2.595 140 T HA -0.245 4.105 4.350 -0.000 0.000 0.264 140 T C 1.981 176.688 174.700 0.012 0.000 1.058 140 T CA 1.539 63.669 62.100 0.049 0.000 1.166 140 T CB -0.740 68.119 68.868 -0.014 0.000 0.863 140 T HN 0.412 nan 8.240 nan 0.000 0.415 141 c N -0.132 118.440 118.600 -0.047 0.000 2.385 141 c HA -0.173 4.397 4.570 -0.000 0.000 0.275 141 c C 2.412 176.442 174.090 -0.100 0.000 1.207 141 c CA 0.718 56.969 56.329 -0.129 0.000 1.760 141 c CB -1.635 40.768 42.510 -0.178 0.000 2.051 141 c HN 0.714 nan 8.230 nan 0.000 0.467 142 W N 1.620 122.844 121.300 -0.127 0.000 2.298 142 W HA -0.255 4.405 4.660 0.000 0.000 0.328 142 W C 2.377 178.692 176.519 -0.340 0.000 1.259 142 W CA 1.878 59.024 57.345 -0.332 0.000 1.251 142 W CB -0.584 28.442 29.460 -0.725 0.000 1.161 142 W HN 0.601 nan 8.180 nan 0.000 0.466 143 N N 0.281 118.988 118.700 0.011 0.000 2.453 143 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 143 N C 1.342 176.867 175.510 0.024 0.000 1.041 143 N CA 1.734 54.796 53.050 0.020 0.000 0.900 143 N CB -0.888 37.648 38.487 0.081 0.000 0.961 143 N HN -0.051 nan 8.380 nan 0.000 0.443 144 K N 0.401 120.804 120.400 0.005 0.000 2.057 144 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 144 K C 2.233 178.824 176.600 -0.014 0.000 1.050 144 K CA 1.185 57.461 56.287 -0.019 0.000 0.935 144 K CB -1.374 31.092 32.500 -0.058 0.000 0.715 144 K HN 0.452 nan 8.250 nan 0.000 0.439 145 I N 0.172 120.736 120.570 -0.010 0.000 2.617 145 I HA 0.356 4.526 4.170 -0.000 0.000 0.256 145 I C 2.942 179.083 176.117 0.040 0.000 1.167 145 I CA 1.801 63.103 61.300 0.003 0.000 1.469 145 I CB -1.509 36.483 38.000 -0.014 0.000 1.098 145 I HN 0.465 nan 8.210 nan 0.000 0.436 146 L N -1.109 120.148 121.223 0.056 0.000 2.202 146 L HA 0.701 5.041 4.340 -0.000 0.000 0.205 146 L C 1.774 178.668 176.870 0.039 0.000 1.083 146 L CA 2.227 57.101 54.840 0.057 0.000 0.790 146 L CB -1.324 40.768 42.059 0.055 0.000 0.942 146 L HN 1.059 nan 8.230 nan 0.000 0.452 147 M N 0.000 119.619 119.600 0.031 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 147 M CA 0.000 55.315 55.300 0.025 0.000 0.988 147 M CB 0.000 32.618 32.600 0.030 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411