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 3e4u_1_A DATA FIRST_RESID 7 DATA SEQUENCE SCIQFTRHAS DVLLNLNRLR SRDILTDVVI VVXXEQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTDQLK CNLSVINLDX EINPEGFCIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK AS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.613 174.600 0.022 0.000 1.055 7 S CA 0.000 58.208 58.200 0.014 0.000 1.107 7 S CB 0.000 63.207 63.200 0.012 0.000 0.593 8 C N 3.238 122.552 119.300 0.023 0.000 2.248 8 C HA 0.468 4.931 4.460 0.004 0.000 0.320 8 C C 0.566 175.580 174.990 0.040 0.000 1.065 8 C CA -0.438 58.600 59.018 0.034 0.000 1.558 8 C CB -1.478 26.277 27.740 0.026 0.000 1.787 8 C HN 0.822 nan 8.230 nan 0.000 0.426 9 I N 3.186 123.797 120.570 0.069 0.000 2.206 9 I HA 0.139 4.312 4.170 0.004 0.000 0.292 9 I C 0.560 176.771 176.117 0.156 0.000 1.156 9 I CA 0.294 61.640 61.300 0.077 0.000 1.356 9 I CB -0.129 37.940 38.000 0.115 0.000 1.494 9 I HN 0.595 nan 8.210 nan 0.000 0.601 10 Q N 4.184 124.034 119.800 0.083 0.000 2.297 10 Q HA 0.260 4.603 4.340 0.004 0.000 0.267 10 Q C -0.967 175.109 176.000 0.126 0.000 1.006 10 Q CA 0.079 55.965 55.803 0.139 0.000 0.896 10 Q CB 0.639 29.418 28.738 0.069 0.000 1.186 10 Q HN 0.441 nan 8.270 nan 0.000 0.392 11 F N 2.671 122.625 119.950 0.007 0.000 2.351 11 F HA 0.137 4.667 4.527 0.005 0.000 0.362 11 F C 1.461 177.299 175.800 0.064 0.000 1.131 11 F CA -0.557 57.464 58.000 0.034 0.000 1.187 11 F CB 0.911 39.933 39.000 0.037 0.000 1.434 11 F HN 0.695 nan 8.300 nan 0.000 0.553 12 T N -1.170 113.462 114.554 0.131 0.000 3.072 12 T HA -0.104 4.248 4.350 0.004 0.000 0.266 12 T C 1.959 176.716 174.700 0.094 0.000 1.127 12 T CA 0.766 62.922 62.100 0.093 0.000 1.107 12 T CB -0.077 68.814 68.868 0.038 0.000 0.910 12 T HN 0.532 nan 8.240 nan 0.000 0.513 13 R N -0.173 120.402 120.500 0.125 0.000 2.200 13 R HA -0.005 4.338 4.340 0.004 0.000 0.208 13 R C 2.412 178.793 176.300 0.135 0.000 1.033 13 R CA 0.602 56.768 56.100 0.111 0.000 1.000 13 R CB -0.365 29.999 30.300 0.107 0.000 0.906 13 R HN 0.644 nan 8.270 nan 0.000 0.462 14 H N -0.012 119.134 119.070 0.128 0.000 2.462 14 H HA 0.010 4.569 4.556 0.004 0.000 0.292 14 H C 1.423 176.763 175.328 0.021 0.000 1.049 14 H CA 1.311 57.406 56.048 0.079 0.000 1.334 14 H CB 0.340 30.141 29.762 0.066 0.000 1.404 14 H HN 0.270 nan 8.280 nan 0.000 0.544 15 A N 0.688 123.452 122.820 -0.093 0.000 1.898 15 A HA -0.168 4.155 4.320 0.004 0.000 0.216 15 A C 2.782 180.269 177.584 -0.162 0.000 1.181 15 A CA 1.942 53.884 52.037 -0.158 0.000 0.620 15 A CB -0.801 18.172 19.000 -0.044 0.000 0.819 15 A HN 0.614 nan 8.150 nan 0.000 0.442 16 S N -0.145 115.501 115.700 -0.090 0.000 2.414 16 S HA -0.128 4.344 4.470 0.004 0.000 0.227 16 S C 1.395 175.949 174.600 -0.076 0.000 1.022 16 S CA 1.423 59.579 58.200 -0.073 0.000 0.958 16 S CB -0.512 62.668 63.200 -0.034 0.000 0.797 16 S HN 0.466 nan 8.310 nan 0.000 0.493 17 D N 1.723 122.077 120.400 -0.076 0.000 2.087 17 D HA -0.086 4.557 4.640 0.004 0.000 0.192 17 D C 2.083 178.320 176.300 -0.105 0.000 0.993 17 D CA 1.554 55.516 54.000 -0.062 0.000 0.828 17 D CB -0.648 40.139 40.800 -0.022 0.000 0.968 17 D HN 0.247 nan 8.370 nan 0.000 0.448 18 V N 0.449 120.236 119.914 -0.212 0.000 2.250 18 V HA -0.282 3.840 4.120 0.004 0.000 0.253 18 V C 2.365 178.384 176.094 -0.126 0.000 1.065 18 V CA 1.574 63.751 62.300 -0.205 0.000 1.039 18 V CB -0.527 31.110 31.823 -0.310 0.000 0.647 18 V HN 0.206 nan 8.190 nan 0.000 0.446 19 L N -0.944 120.205 121.223 -0.123 0.000 2.056 19 L HA -0.075 4.268 4.340 0.004 0.000 0.207 19 L C 2.154 179.009 176.870 -0.026 0.000 1.078 19 L CA 1.716 56.498 54.840 -0.095 0.000 0.749 19 L CB -0.669 41.314 42.059 -0.127 0.000 0.901 19 L HN 0.339 nan 8.230 nan 0.000 0.433 20 L N -0.139 121.068 121.223 -0.027 0.000 2.042 20 L HA -0.239 4.104 4.340 0.004 0.000 0.210 20 L C 2.151 179.032 176.870 0.018 0.000 1.076 20 L CA 1.822 56.664 54.840 0.004 0.000 0.749 20 L CB -1.019 41.037 42.059 -0.005 0.000 0.893 20 L HN 0.352 nan 8.230 nan 0.000 0.432 21 N N -0.482 118.216 118.700 -0.003 0.000 2.188 21 N HA -0.124 4.618 4.740 0.004 0.000 0.184 21 N C 1.919 177.444 175.510 0.025 0.000 1.018 21 N CA 1.522 54.574 53.050 0.002 0.000 0.858 21 N CB -0.346 38.129 38.487 -0.020 0.000 0.989 21 N HN 0.396 nan 8.380 nan 0.000 0.426 22 L N 0.734 121.977 121.223 0.034 0.000 2.017 22 L HA -0.156 4.187 4.340 0.004 0.000 0.208 22 L C 2.067 179.093 176.870 0.259 0.000 1.073 22 L CA 0.993 55.897 54.840 0.107 0.000 0.745 22 L CB -0.515 41.585 42.059 0.067 0.000 0.894 22 L HN 0.143 nan 8.230 nan 0.000 0.432 23 N N 0.525 119.387 118.700 0.270 0.000 2.205 23 N HA -0.190 4.552 4.740 0.004 0.000 0.186 23 N C 1.887 177.411 175.510 0.024 0.000 1.015 23 N CA 1.381 54.524 53.050 0.156 0.000 0.862 23 N CB 0.051 38.622 38.487 0.141 0.000 0.986 23 N HN 0.211 nan 8.380 nan 0.000 0.429 24 R N -0.196 120.328 120.500 0.041 0.000 2.062 24 R HA 0.054 4.396 4.340 0.004 0.000 0.229 24 R C 2.258 178.572 176.300 0.023 0.000 1.128 24 R CA 1.039 57.149 56.100 0.016 0.000 0.960 24 R CB -0.457 29.852 30.300 0.015 0.000 0.855 24 R HN 0.235 nan 8.270 nan 0.000 0.432 25 L N 0.527 121.787 121.223 0.062 0.000 2.089 25 L HA -0.272 4.071 4.340 0.004 0.000 0.213 25 L C 2.805 179.736 176.870 0.102 0.000 1.079 25 L CA 1.629 56.531 54.840 0.103 0.000 0.758 25 L CB -0.543 41.603 42.059 0.146 0.000 0.891 25 L HN 0.241 nan 8.230 nan 0.000 0.433 26 R N 0.134 120.666 120.500 0.055 0.000 2.062 26 R HA -0.135 4.207 4.340 0.004 0.000 0.231 26 R C 2.507 178.727 176.300 -0.133 0.000 1.136 26 R CA 1.722 57.731 56.100 -0.152 0.000 0.948 26 R CB -0.151 29.873 30.300 -0.460 0.000 0.845 26 R HN 0.225 nan 8.270 nan 0.000 0.430 27 S N 0.746 116.384 115.700 -0.104 0.000 2.372 27 S HA -0.188 4.284 4.470 0.004 0.000 0.227 27 S C 1.810 176.383 174.600 -0.044 0.000 1.044 27 S CA 1.803 59.963 58.200 -0.067 0.000 1.050 27 S CB -0.306 62.868 63.200 -0.043 0.000 0.901 27 S HN 0.455 nan 8.310 nan 0.000 0.447 28 R N 0.563 121.047 120.500 -0.026 0.000 2.299 28 R HA 0.095 4.437 4.340 0.004 0.000 0.197 28 R C 0.181 176.471 176.300 -0.017 0.000 0.971 28 R CA 0.603 56.695 56.100 -0.014 0.000 1.030 28 R CB -0.085 30.215 30.300 0.000 0.000 0.932 28 R HN 0.248 nan 8.270 nan 0.000 0.477 29 D N 0.121 120.503 120.400 -0.031 0.000 2.981 29 D HA -0.160 4.483 4.640 0.004 0.000 0.223 29 D C -0.938 175.356 176.300 -0.009 0.000 1.151 29 D CA 0.516 54.489 54.000 -0.045 0.000 0.827 29 D CB -1.113 39.661 40.800 -0.044 0.000 1.101 29 D HN 0.228 nan 8.370 nan 0.000 0.426 30 I N 1.214 121.808 120.570 0.039 0.000 2.379 30 I HA 0.174 4.346 4.170 0.004 0.000 0.290 30 I C 1.319 177.532 176.117 0.161 0.000 1.063 30 I CA -0.406 60.936 61.300 0.070 0.000 1.351 30 I CB 0.408 38.444 38.000 0.059 0.000 1.410 30 I HN 0.141 nan 8.210 nan 0.000 0.505 31 L N 4.272 125.561 121.223 0.109 0.000 3.717 31 L HA -0.187 4.156 4.340 0.004 0.000 0.411 31 L C 0.349 177.344 176.870 0.208 0.000 1.233 31 L CA 0.006 54.931 54.840 0.142 0.000 0.917 31 L CB -2.528 39.606 42.059 0.126 0.000 1.902 31 L HN 0.764 nan 8.230 nan 0.000 0.894 32 T N -2.534 112.012 114.554 -0.013 0.000 2.834 32 T HA 0.400 4.753 4.350 0.004 0.000 0.298 32 T C 0.748 175.409 174.700 -0.065 0.000 0.966 32 T CA -0.041 61.929 62.100 -0.216 0.000 1.141 32 T CB 1.331 70.022 68.868 -0.295 0.000 0.905 32 T HN 0.359 nan 8.240 nan 0.000 0.535 33 D N 0.941 121.313 120.400 -0.047 0.000 2.501 33 D HA 0.341 4.984 4.640 0.004 0.000 0.224 33 D C -0.082 176.183 176.300 -0.058 0.000 1.202 33 D CA -0.463 53.512 54.000 -0.041 0.000 0.829 33 D CB 0.161 40.936 40.800 -0.041 0.000 1.023 33 D HN 0.440 nan 8.370 nan 0.000 0.499 34 V N -0.211 119.674 119.914 -0.049 0.000 3.098 34 V HA 0.389 4.511 4.120 0.004 0.000 0.294 34 V C -1.670 174.439 176.094 0.024 0.000 1.351 34 V CA -0.834 61.467 62.300 0.001 0.000 0.999 34 V CB 2.518 34.352 31.823 0.019 0.000 1.104 34 V HN -0.059 nan 8.190 nan 0.000 0.438 35 V N 6.295 126.246 119.914 0.061 0.000 2.417 35 V HA 0.577 4.700 4.120 0.004 0.000 0.291 35 V C -0.453 175.720 176.094 0.133 0.000 1.024 35 V CA -0.647 61.704 62.300 0.084 0.000 0.861 35 V CB 1.720 33.573 31.823 0.050 0.000 0.985 35 V HN 0.602 nan 8.190 nan 0.000 0.436 36 I N 5.293 125.984 120.570 0.201 0.000 2.336 36 I HA 0.392 4.565 4.170 0.004 0.000 0.292 36 I C 0.043 176.273 176.117 0.189 0.000 0.991 36 I CA -0.578 60.839 61.300 0.194 0.000 1.227 36 I CB 1.529 39.668 38.000 0.232 0.000 1.366 36 I HN 0.222 nan 8.210 nan 0.000 0.466 37 V N 7.630 127.603 119.914 0.099 0.000 2.394 37 V HA 0.590 4.712 4.120 0.004 0.000 0.282 37 V C 0.313 176.437 176.094 0.050 0.000 1.031 37 V CA -0.287 62.062 62.300 0.083 0.000 0.881 37 V CB 2.017 33.867 31.823 0.045 0.000 0.982 37 V HN 0.570 nan 8.190 nan 0.000 0.451 42 Q N 0.946 120.479 119.800 -0.446 0.000 2.325 42 Q HA 0.531 4.874 4.340 0.004 0.000 0.270 42 Q C -1.216 174.446 176.000 -0.563 0.000 1.020 42 Q CA -0.467 55.140 55.803 -0.326 0.000 0.785 42 Q CB 1.415 30.047 28.738 -0.177 0.000 1.259 42 Q HN 0.277 nan 8.270 nan 0.000 0.452 43 F N 1.782 121.795 119.950 0.106 0.000 2.445 43 F HA 0.456 4.985 4.527 0.004 0.000 0.348 43 F C 0.298 176.146 175.800 0.081 0.000 1.125 43 F CA -0.766 57.317 58.000 0.137 0.000 0.983 43 F CB 1.220 40.425 39.000 0.342 0.000 1.198 43 F HN 0.202 nan 8.300 nan 0.000 0.436 44 R N 2.164 122.730 120.500 0.110 0.000 2.441 44 R HA 0.858 5.201 4.340 0.004 0.000 0.284 44 R C -0.392 175.880 176.300 -0.047 0.000 1.070 44 R CA -0.449 55.657 56.100 0.009 0.000 1.047 44 R CB 1.340 31.604 30.300 -0.060 0.000 1.016 44 R HN 0.807 nan 8.270 nan 0.000 0.477 45 A N 1.456 124.210 122.820 -0.109 0.000 2.540 45 A HA 0.353 4.675 4.320 0.004 0.000 0.291 45 A C -1.688 175.763 177.584 -0.222 0.000 1.083 45 A CA -0.892 51.062 52.037 -0.138 0.000 0.650 45 A CB 1.155 20.202 19.000 0.078 0.000 1.292 45 A HN 0.716 nan 8.150 nan 0.000 0.435 46 H N 1.188 120.334 119.070 0.127 0.000 2.488 46 H HA 0.302 4.861 4.556 0.004 0.000 0.322 46 H C 0.497 175.788 175.328 -0.062 0.000 1.078 46 H CA -0.305 55.760 56.048 0.029 0.000 1.260 46 H CB 1.686 31.490 29.762 0.070 0.000 1.425 46 H HN 0.733 nan 8.280 nan 0.000 0.471 47 K N 1.164 121.500 120.400 -0.107 0.000 2.113 47 K HA -0.160 4.162 4.320 0.004 0.000 0.208 47 K C 1.739 178.244 176.600 -0.160 0.000 1.047 47 K CA 2.168 58.231 56.287 -0.374 0.000 0.928 47 K CB 0.022 32.031 32.500 -0.819 0.000 0.716 47 K HN 0.646 nan 8.250 nan 0.000 0.446 48 T N -1.034 113.477 114.554 -0.071 0.000 2.821 48 T HA -0.072 4.281 4.350 0.004 0.000 0.267 48 T C 2.086 176.779 174.700 -0.011 0.000 1.046 48 T CA 0.994 63.077 62.100 -0.030 0.000 1.139 48 T CB -0.463 68.376 68.868 -0.048 0.000 0.871 48 T HN -0.080 nan 8.240 nan 0.000 0.454 49 V N 1.889 121.783 119.914 -0.033 0.000 2.323 49 V HA -0.038 4.084 4.120 0.004 0.000 0.244 49 V C 2.744 178.788 176.094 -0.083 0.000 1.041 49 V CA 1.283 63.494 62.300 -0.149 0.000 1.025 49 V CB -0.802 30.803 31.823 -0.363 0.000 0.656 49 V HN 0.444 nan 8.190 nan 0.000 0.451 50 L N -0.970 120.248 121.223 -0.008 0.000 2.013 50 L HA -0.289 4.054 4.340 0.004 0.000 0.212 50 L C 2.598 179.613 176.870 0.243 0.000 1.073 50 L CA 1.997 56.875 54.840 0.064 0.000 0.753 50 L CB -0.665 41.321 42.059 -0.121 0.000 0.890 50 L HN 0.313 nan 8.230 nan 0.000 0.432 51 M N -0.500 119.267 119.600 0.278 0.000 2.159 51 M HA -0.187 4.295 4.480 0.004 0.000 0.263 51 M C 2.463 178.931 176.300 0.281 0.000 1.063 51 M CA 1.914 57.445 55.300 0.386 0.000 1.110 51 M CB -0.509 32.318 32.600 0.379 0.000 1.374 51 M HN 0.348 nan 8.290 nan 0.000 0.411 52 A N -0.992 121.911 122.820 0.137 0.000 2.014 52 A HA -0.115 4.208 4.320 0.004 0.000 0.218 52 A C 2.100 179.702 177.584 0.031 0.000 1.163 52 A CA 1.220 53.288 52.037 0.053 0.000 0.652 52 A CB -0.737 18.256 19.000 -0.012 0.000 0.808 52 A HN 0.622 nan 8.150 nan 0.000 0.449 53 C N -1.562 117.772 119.300 0.058 0.000 2.611 53 C HA 0.381 4.844 4.460 0.004 0.000 0.282 53 C C 1.289 176.361 174.990 0.136 0.000 1.321 53 C CA 0.369 59.433 59.018 0.076 0.000 1.747 53 C CB -0.576 27.193 27.740 0.049 0.000 2.124 53 C HN 0.437 nan 8.230 nan 0.000 0.531 54 S N -0.077 115.733 115.700 0.183 0.000 2.647 54 S HA 0.515 4.988 4.470 0.004 0.000 0.300 54 S C 0.886 175.576 174.600 0.151 0.000 1.129 54 S CA 0.234 58.546 58.200 0.187 0.000 1.029 54 S CB 1.151 64.560 63.200 0.348 0.000 1.007 54 S HN 0.434 nan 8.310 nan 0.000 0.484 55 G N 3.623 112.452 108.800 0.048 0.000 2.432 55 G HA2 -0.116 3.847 3.960 0.004 0.000 0.219 55 G HA3 -0.116 3.847 3.960 0.004 0.000 0.219 55 G C 1.163 176.089 174.900 0.043 0.000 1.135 55 G CA 1.105 46.227 45.100 0.036 0.000 0.767 55 G HN 0.641 nan 8.290 nan 0.000 0.550 56 L N -0.666 120.498 121.223 -0.098 0.000 2.034 56 L HA 0.292 4.635 4.340 0.004 0.000 0.203 56 L C 2.594 179.339 176.870 -0.208 0.000 1.074 56 L CA 1.404 56.098 54.840 -0.244 0.000 0.748 56 L CB -0.622 41.118 42.059 -0.532 0.000 0.905 56 L HN 0.221 nan 8.230 nan 0.000 0.439 57 F N -1.361 118.523 119.950 -0.109 0.000 2.120 57 F HA -0.336 4.193 4.527 0.003 0.000 0.300 57 F C 2.429 178.176 175.800 -0.090 0.000 1.095 57 F CA 1.947 59.837 58.000 -0.183 0.000 1.249 57 F CB -0.547 38.487 39.000 0.057 0.000 0.995 57 F HN 0.237 nan 8.300 nan 0.000 0.480 58 Y N 0.185 120.591 120.300 0.176 0.000 2.200 58 Y HA -0.265 4.287 4.550 0.002 0.000 0.290 58 Y C 2.703 178.642 175.900 0.064 0.000 1.137 58 Y CA 1.515 59.709 58.100 0.156 0.000 1.163 58 Y CB -0.644 37.886 38.460 0.116 0.000 0.988 58 Y HN 0.025 nan 8.280 nan 0.000 0.518 59 S N 0.057 115.853 115.700 0.159 0.000 2.383 59 S HA -0.212 4.261 4.470 0.004 0.000 0.229 59 S C 1.960 176.502 174.600 -0.097 0.000 1.030 59 S CA 1.835 60.052 58.200 0.028 0.000 1.002 59 S CB -0.639 62.571 63.200 0.016 0.000 0.829 59 S HN 0.565 nan 8.310 nan 0.000 0.467 60 I N -0.234 120.229 120.570 -0.178 0.000 2.193 60 I HA -0.044 4.129 4.170 0.004 0.000 0.240 60 I C 1.780 177.780 176.117 -0.194 0.000 1.084 60 I CA 1.260 62.410 61.300 -0.251 0.000 1.365 60 I CB -0.287 37.459 38.000 -0.423 0.000 1.064 60 I HN 0.317 nan 8.210 nan 0.000 0.410 61 F N 0.438 120.373 119.950 -0.025 0.000 2.502 61 F HA -0.144 4.385 4.527 0.003 0.000 0.298 61 F C 2.570 178.291 175.800 -0.131 0.000 1.111 61 F CA 1.075 59.042 58.000 -0.056 0.000 1.445 61 F CB -0.385 38.593 39.000 -0.036 0.000 1.081 61 F HN 0.182 nan 8.300 nan 0.000 0.558 62 T N -3.928 110.576 114.554 -0.084 0.000 3.065 62 T HA -0.044 4.309 4.350 0.004 0.000 0.252 62 T C 0.600 175.256 174.700 -0.073 0.000 1.099 62 T CA -0.119 61.885 62.100 -0.159 0.000 1.063 62 T CB -0.315 68.311 68.868 -0.402 0.000 0.948 62 T HN -0.068 nan 8.240 nan 0.000 0.506 63 D N 2.198 122.569 120.400 -0.048 0.000 2.349 63 D HA 0.049 4.692 4.640 0.004 0.000 0.266 63 D C 1.159 177.457 176.300 -0.003 0.000 1.293 63 D CA -0.079 53.907 54.000 -0.024 0.000 0.926 63 D CB 0.892 41.677 40.800 -0.025 0.000 1.090 63 D HN 0.144 nan 8.370 nan 0.000 0.502 64 Q N 3.362 123.160 119.800 -0.003 0.000 2.291 64 Q HA -0.052 4.291 4.340 0.004 0.000 0.205 64 Q C 1.852 177.857 176.000 0.008 0.000 0.970 64 Q CA 0.667 56.473 55.803 0.004 0.000 0.876 64 Q CB 0.156 28.896 28.738 0.003 0.000 0.935 64 Q HN 0.666 nan 8.270 nan 0.000 0.455 65 L N 0.114 121.341 121.223 0.006 0.000 2.131 65 L HA 0.007 4.350 4.340 0.004 0.000 0.206 65 L C 1.480 178.356 176.870 0.010 0.000 1.087 65 L CA 0.514 55.358 54.840 0.007 0.000 0.767 65 L CB -0.251 41.811 42.059 0.004 0.000 0.917 65 L HN 0.050 nan 8.230 nan 0.000 0.441 66 K N 0.362 120.769 120.400 0.011 0.000 2.258 66 K HA 0.121 4.444 4.320 0.004 0.000 0.264 66 K C -0.467 176.151 176.600 0.030 0.000 1.007 66 K CA -0.554 55.743 56.287 0.017 0.000 0.941 66 K CB 0.961 33.468 32.500 0.012 0.000 0.966 66 K HN 0.089 nan 8.250 nan 0.000 0.480 67 C N 3.141 122.461 119.300 0.034 0.000 2.662 67 C HA 0.077 4.540 4.460 0.004 0.000 0.420 67 C C 0.049 175.079 174.990 0.068 0.000 1.314 67 C CA -0.693 58.351 59.018 0.042 0.000 1.963 67 C CB -0.732 27.030 27.740 0.038 0.000 2.686 67 C HN 0.685 nan 8.230 nan 0.000 0.609 68 N N 2.836 121.576 118.700 0.066 0.000 2.401 68 N HA 0.493 5.236 4.740 0.004 0.000 0.255 68 N C -0.821 174.738 175.510 0.082 0.000 1.110 68 N CA -0.167 52.937 53.050 0.090 0.000 0.949 68 N CB 0.387 38.906 38.487 0.053 0.000 1.110 68 N HN 0.345 nan 8.380 nan 0.000 0.490 69 L N 1.014 122.311 121.223 0.124 0.000 2.365 69 L HA 0.333 4.676 4.340 0.004 0.000 0.273 69 L C 1.271 178.206 176.870 0.107 0.000 1.000 69 L CA -0.364 54.538 54.840 0.102 0.000 0.819 69 L CB 1.793 43.915 42.059 0.106 0.000 1.284 69 L HN 0.596 nan 8.230 nan 0.000 0.418 70 S N 1.331 117.070 115.700 0.064 0.000 2.607 70 S HA 0.173 4.645 4.470 0.004 0.000 0.224 70 S C 0.273 174.913 174.600 0.067 0.000 0.969 70 S CA -0.110 58.120 58.200 0.048 0.000 0.927 70 S CB -0.143 63.070 63.200 0.022 0.000 0.772 70 S HN 0.248 nan 8.310 nan 0.000 0.533 71 V N 2.170 122.136 119.914 0.087 0.000 2.760 71 V HA 0.539 4.662 4.120 0.004 0.000 0.309 71 V C -0.889 175.273 176.094 0.114 0.000 1.077 71 V CA -0.853 61.500 62.300 0.088 0.000 0.910 71 V CB 1.927 33.784 31.823 0.057 0.000 1.008 71 V HN 0.318 nan 8.190 nan 0.000 0.424 72 I N 3.753 124.400 120.570 0.129 0.000 2.439 72 I HA 0.401 4.574 4.170 0.004 0.000 0.285 72 I C -0.527 175.648 176.117 0.097 0.000 1.021 72 I CA -0.519 60.860 61.300 0.132 0.000 1.091 72 I CB 2.086 40.209 38.000 0.205 0.000 1.242 72 I HN 0.587 nan 8.210 nan 0.000 0.439 73 N N 7.229 125.968 118.700 0.064 0.000 2.408 73 N HA 0.379 5.121 4.740 0.004 0.000 0.257 73 N C -0.393 175.137 175.510 0.033 0.000 1.064 73 N CA -0.320 52.755 53.050 0.041 0.000 0.952 73 N CB 1.967 40.471 38.487 0.029 0.000 1.093 73 N HN 0.453 nan 8.380 nan 0.000 0.490 74 L N 2.037 123.268 121.223 0.013 0.000 2.350 74 L HA 0.203 4.546 4.340 0.004 0.000 0.275 74 L C 0.576 177.445 176.870 -0.001 0.000 1.099 74 L CA -0.631 54.216 54.840 0.013 0.000 0.808 74 L CB 0.704 42.729 42.059 -0.057 0.000 1.149 74 L HN 0.331 nan 8.230 nan 0.000 0.442 78 I N -1.188 119.339 120.570 -0.071 0.000 2.638 78 I HA 0.267 4.440 4.170 0.004 0.000 0.286 78 I C 0.597 176.723 176.117 0.015 0.000 1.088 78 I CA -0.406 60.871 61.300 -0.040 0.000 1.397 78 I CB 0.501 38.495 38.000 -0.009 0.000 1.414 78 I HN 0.033 nan 8.210 nan 0.000 0.566 79 N N 6.385 125.108 118.700 0.038 0.000 2.440 79 N HA 0.051 4.794 4.740 0.004 0.000 0.265 79 N C -1.699 173.878 175.510 0.112 0.000 1.239 79 N CA -0.758 52.331 53.050 0.065 0.000 0.909 79 N CB 0.953 39.473 38.487 0.056 0.000 1.066 79 N HN 0.538 nan 8.380 nan 0.000 0.474 80 P HA -0.104 nan 4.420 nan 0.000 0.216 80 P C 0.743 178.169 177.300 0.211 0.000 1.153 80 P CA 1.282 64.526 63.100 0.241 0.000 0.848 80 P CB 0.409 32.284 31.700 0.291 0.000 0.787 81 E N -0.181 120.113 120.200 0.155 0.000 2.038 81 E HA -0.141 4.212 4.350 0.004 0.000 0.195 81 E C 2.385 179.023 176.600 0.063 0.000 1.000 81 E CA 1.756 58.221 56.400 0.109 0.000 0.803 81 E CB -1.517 28.230 29.700 0.077 0.000 0.750 81 E HN 0.218 nan 8.360 nan 0.000 0.448 82 G N -0.227 108.612 108.800 0.065 0.000 2.462 82 G HA2 -0.276 3.687 3.960 0.004 0.000 0.220 82 G HA3 -0.276 3.687 3.960 0.004 0.000 0.220 82 G C 1.369 176.304 174.900 0.059 0.000 1.121 82 G CA 0.622 45.751 45.100 0.048 0.000 0.758 82 G HN 0.212 nan 8.290 nan 0.000 0.559 83 F N 0.389 120.280 119.950 -0.099 0.000 2.219 83 F HA 0.059 4.588 4.527 0.004 0.000 0.294 83 F C 2.621 178.229 175.800 -0.320 0.000 1.086 83 F CA 0.866 58.754 58.000 -0.186 0.000 1.330 83 F CB -0.539 38.310 39.000 -0.251 0.000 1.047 83 F HN 0.195 nan 8.300 nan 0.000 0.495 84 C N 0.673 119.756 119.300 -0.363 0.000 2.422 84 C HA -0.144 4.318 4.460 0.004 0.000 0.279 84 C C 2.714 177.600 174.990 -0.173 0.000 1.305 84 C CA 1.299 60.119 59.018 -0.330 0.000 1.757 84 C CB -1.457 26.311 27.740 0.047 0.000 1.962 84 C HN 0.545 nan 8.230 nan 0.000 0.499 85 I N 0.022 120.527 120.570 -0.109 0.000 2.286 85 I HA -0.128 4.044 4.170 0.004 0.000 0.245 85 I C 2.431 178.519 176.117 -0.048 0.000 1.104 85 I CA 1.254 62.521 61.300 -0.055 0.000 1.397 85 I CB -0.394 37.580 38.000 -0.043 0.000 1.072 85 I HN 0.289 nan 8.210 nan 0.000 0.417 86 L N -0.094 121.064 121.223 -0.108 0.000 2.046 86 L HA -0.233 4.110 4.340 0.004 0.000 0.208 86 L C 2.539 179.384 176.870 -0.040 0.000 1.077 86 L CA 0.999 55.810 54.840 -0.049 0.000 0.747 86 L CB -0.434 41.572 42.059 -0.088 0.000 0.896 86 L HN 0.252 nan 8.230 nan 0.000 0.432 87 L N -0.039 120.986 121.223 -0.331 0.000 2.012 87 L HA -0.274 4.068 4.340 0.004 0.000 0.210 87 L C 1.984 178.873 176.870 0.032 0.000 1.073 87 L CA 1.963 56.653 54.840 -0.250 0.000 0.748 87 L CB -0.646 41.133 42.059 -0.468 0.000 0.891 87 L HN 0.246 nan 8.230 nan 0.000 0.431 88 D N -1.492 118.918 120.400 0.017 0.000 2.183 88 D HA -0.198 4.445 4.640 0.004 0.000 0.203 88 D C 1.972 178.337 176.300 0.109 0.000 0.969 88 D CA 1.111 55.156 54.000 0.074 0.000 0.842 88 D CB -0.294 40.531 40.800 0.041 0.000 0.957 88 D HN 0.407 nan 8.370 nan 0.000 0.484 89 F N 1.355 121.296 119.950 -0.015 0.000 2.126 89 F HA -0.170 4.359 4.527 0.004 0.000 0.299 89 F C 2.104 177.898 175.800 -0.010 0.000 1.096 89 F CA 1.343 59.333 58.000 -0.017 0.000 1.255 89 F CB -0.318 38.657 39.000 -0.042 0.000 0.997 89 F HN -0.158 nan 8.300 nan 0.000 0.479 90 M N -1.427 118.017 119.600 -0.260 0.000 2.213 90 M HA -0.212 4.271 4.480 0.004 0.000 0.263 90 M C 1.611 177.638 176.300 -0.454 0.000 1.062 90 M CA 1.729 56.762 55.300 -0.445 0.000 1.105 90 M CB -0.644 31.838 32.600 -0.197 0.000 1.385 90 M HN 0.209 nan 8.290 nan 0.000 0.417 91 Y N -0.517 119.657 120.300 -0.210 0.000 2.497 91 Y HA 0.012 4.565 4.550 0.005 0.000 0.265 91 Y C 2.525 178.344 175.900 -0.134 0.000 1.111 91 Y CA 1.140 59.160 58.100 -0.134 0.000 1.288 91 Y CB 0.283 38.703 38.460 -0.066 0.000 1.082 91 Y HN 0.302 nan 8.280 nan 0.000 0.536 92 T N -6.122 108.416 114.554 -0.027 0.000 3.040 92 T HA 0.182 4.534 4.350 0.004 0.000 0.266 92 T C 1.061 175.705 174.700 -0.093 0.000 1.005 92 T CA 0.515 62.596 62.100 -0.031 0.000 0.906 92 T CB -0.018 68.862 68.868 0.021 0.000 1.082 92 T HN 0.015 nan 8.240 nan 0.000 0.531 93 S N 0.854 116.396 115.700 -0.262 0.000 3.017 93 S HA -0.180 4.292 4.470 0.004 0.000 0.283 93 S C 0.247 174.896 174.600 0.082 0.000 1.304 93 S CA 0.933 58.979 58.200 -0.257 0.000 1.224 93 S CB -0.991 62.135 63.200 -0.125 0.000 1.480 93 S HN 0.745 nan 8.310 nan 0.000 0.698 94 R N 0.211 120.797 120.500 0.143 0.000 2.288 94 R HA 0.490 4.832 4.340 0.004 0.000 0.326 94 R C -0.834 175.608 176.300 0.237 0.000 0.959 94 R CA -0.658 55.550 56.100 0.181 0.000 0.834 94 R CB 1.099 31.449 30.300 0.084 0.000 1.157 94 R HN 0.106 nan 8.270 nan 0.000 0.470 95 L N 3.481 124.809 121.223 0.175 0.000 2.255 95 L HA 0.229 4.572 4.340 0.004 0.000 0.289 95 L C -0.230 176.606 176.870 -0.058 0.000 1.046 95 L CA -0.187 54.661 54.840 0.012 0.000 0.816 95 L CB 0.717 42.673 42.059 -0.172 0.000 1.197 95 L HN 0.444 nan 8.230 nan 0.000 0.427 96 N N 5.757 124.424 118.700 -0.054 0.000 2.422 96 N HA 0.332 5.074 4.740 0.004 0.000 0.264 96 N C -1.387 174.026 175.510 -0.162 0.000 1.063 96 N CA -0.080 52.920 53.050 -0.083 0.000 0.959 96 N CB 0.653 39.119 38.487 -0.035 0.000 1.087 96 N HN 0.539 nan 8.380 nan 0.000 0.483 97 L N 3.844 124.907 121.223 -0.268 0.000 2.381 97 L HA 0.541 4.884 4.340 0.004 0.000 0.274 97 L C 0.254 176.943 176.870 -0.302 0.000 0.988 97 L CA -0.730 53.876 54.840 -0.391 0.000 0.824 97 L CB 1.970 43.541 42.059 -0.814 0.000 1.263 97 L HN 0.324 nan 8.230 nan 0.000 0.410 98 R N 0.826 121.241 120.500 -0.142 0.000 2.919 98 R HA 0.319 4.662 4.340 0.004 0.000 0.260 98 R C 0.198 176.519 176.300 0.036 0.000 1.067 98 R CA -0.909 55.181 56.100 -0.016 0.000 1.003 98 R CB 1.860 32.163 30.300 0.005 0.000 1.192 98 R HN 0.435 nan 8.270 nan 0.000 0.488 99 E N 0.709 120.968 120.200 0.098 0.000 2.153 99 E HA -0.080 4.273 4.350 0.004 0.000 0.194 99 E C 1.560 178.192 176.600 0.054 0.000 0.988 99 E CA 1.718 58.177 56.400 0.097 0.000 0.811 99 E CB -0.219 29.537 29.700 0.093 0.000 0.746 99 E HN 0.821 nan 8.360 nan 0.000 0.466 100 G N -0.273 108.551 108.800 0.039 0.000 2.848 100 G HA2 -0.163 3.799 3.960 0.004 0.000 0.208 100 G HA3 -0.163 3.799 3.960 0.004 0.000 0.208 100 G C 0.962 175.874 174.900 0.020 0.000 1.152 100 G CA 0.811 45.927 45.100 0.028 0.000 0.789 100 G HN 0.410 nan 8.290 nan 0.000 0.531 101 N N -0.789 117.917 118.700 0.010 0.000 2.075 101 N HA 0.063 4.805 4.740 0.004 0.000 0.226 101 N C 1.457 176.959 175.510 -0.013 0.000 1.343 101 N CA -0.205 52.845 53.050 0.001 0.000 0.881 101 N CB -0.356 38.128 38.487 -0.005 0.000 1.100 101 N HN 0.191 nan 8.380 nan 0.000 0.495 102 I N 0.514 121.074 120.570 -0.016 0.000 2.264 102 I HA -0.216 3.957 4.170 0.004 0.000 0.248 102 I C 1.598 177.709 176.117 -0.010 0.000 1.111 102 I CA 1.348 62.629 61.300 -0.032 0.000 1.382 102 I CB 0.067 38.073 38.000 0.010 0.000 1.060 102 I HN 0.020 nan 8.210 nan 0.000 0.418 103 M N 0.527 120.132 119.600 0.009 0.000 2.099 103 M HA -0.122 4.361 4.480 0.004 0.000 0.262 103 M C 2.576 178.879 176.300 0.006 0.000 1.067 103 M CA 1.787 57.093 55.300 0.011 0.000 1.124 103 M CB -1.727 30.882 32.600 0.015 0.000 1.353 103 M HN 0.429 nan 8.290 nan 0.000 0.410 104 A N 0.651 123.476 122.820 0.008 0.000 1.870 104 A HA -0.183 4.140 4.320 0.004 0.000 0.219 104 A C 2.420 180.011 177.584 0.011 0.000 1.224 104 A CA 2.778 54.823 52.037 0.014 0.000 0.650 104 A CB -1.324 17.688 19.000 0.020 0.000 0.836 104 A HN 0.294 nan 8.150 nan 0.000 0.454 105 V N -0.256 119.653 119.914 -0.008 0.000 2.324 105 V HA -0.373 3.749 4.120 0.004 0.000 0.250 105 V C 2.634 178.713 176.094 -0.025 0.000 1.060 105 V CA 2.664 64.948 62.300 -0.027 0.000 1.042 105 V CB -0.789 30.991 31.823 -0.072 0.000 0.650 105 V HN 0.734 nan 8.190 nan 0.000 0.450 106 M N 0.113 119.699 119.600 -0.023 0.000 2.086 106 M HA -0.149 4.334 4.480 0.004 0.000 0.261 106 M C 2.216 178.517 176.300 0.002 0.000 1.067 106 M CA 2.269 57.558 55.300 -0.018 0.000 1.116 106 M CB -0.398 32.197 32.600 -0.008 0.000 1.348 106 M HN 0.298 nan 8.290 nan 0.000 0.407 107 A N 0.101 122.928 122.820 0.011 0.000 1.869 107 A HA -0.243 4.079 4.320 0.004 0.000 0.218 107 A C 2.137 179.753 177.584 0.054 0.000 1.203 107 A CA 2.825 54.875 52.037 0.022 0.000 0.638 107 A CB -1.664 17.343 19.000 0.011 0.000 0.831 107 A HN 0.632 nan 8.150 nan 0.000 0.450 108 T N 0.306 114.902 114.554 0.071 0.000 2.759 108 T HA -0.014 4.339 4.350 0.004 0.000 0.269 108 T C 2.142 176.918 174.700 0.126 0.000 1.042 108 T CA 1.634 63.816 62.100 0.137 0.000 1.140 108 T CB -0.597 68.371 68.868 0.166 0.000 0.864 108 T HN 0.686 nan 8.240 nan 0.000 0.455 109 A N 2.115 124.969 122.820 0.058 0.000 1.849 109 A HA -0.191 4.132 4.320 0.004 0.000 0.217 109 A C 2.363 179.963 177.584 0.026 0.000 1.202 109 A CA 2.080 54.130 52.037 0.022 0.000 0.629 109 A CB -0.889 18.096 19.000 -0.026 0.000 0.834 109 A HN 0.474 nan 8.150 nan 0.000 0.447 110 M N -2.424 117.197 119.600 0.035 0.000 2.144 110 M HA -0.186 4.297 4.480 0.004 0.000 0.260 110 M C 2.286 178.630 176.300 0.073 0.000 1.067 110 M CA 2.081 57.402 55.300 0.035 0.000 1.095 110 M CB -0.542 32.079 32.600 0.034 0.000 1.365 110 M HN 0.626 nan 8.290 nan 0.000 0.406 111 Y N 1.247 121.521 120.300 -0.044 0.000 2.163 111 Y HA -0.119 4.434 4.550 0.005 0.000 0.288 111 Y C 1.883 177.725 175.900 -0.097 0.000 1.136 111 Y CA 1.422 59.482 58.100 -0.066 0.000 1.147 111 Y CB -0.419 38.002 38.460 -0.065 0.000 0.987 111 Y HN 0.089 nan 8.280 nan 0.000 0.509 112 L N 0.160 121.292 121.223 -0.152 0.000 2.465 112 L HA -0.144 4.199 4.340 0.004 0.000 0.224 112 L C 0.676 177.448 176.870 -0.164 0.000 1.145 112 L CA 1.262 55.946 54.840 -0.261 0.000 0.834 112 L CB -0.452 41.570 42.059 -0.061 0.000 0.944 112 L HN 0.334 nan 8.230 nan 0.000 0.451 113 Q N -1.588 118.154 119.800 -0.097 0.000 2.504 113 Q HA -0.191 4.152 4.340 0.004 0.000 0.269 113 Q C 0.023 175.999 176.000 -0.040 0.000 0.970 113 Q CA 0.453 56.214 55.803 -0.069 0.000 1.064 113 Q CB -1.920 26.763 28.738 -0.092 0.000 1.355 113 Q HN 0.491 nan 8.270 nan 0.000 0.557 114 M N 1.170 120.759 119.600 -0.017 0.000 3.213 114 M HA 0.070 4.552 4.480 0.004 0.000 0.275 114 M C 0.918 177.203 176.300 -0.025 0.000 1.424 114 M CA -0.004 55.301 55.300 0.010 0.000 1.561 114 M CB 0.307 32.933 32.600 0.043 0.000 1.109 114 M HN 0.022 nan 8.290 nan 0.000 0.552 115 E N 0.093 120.247 120.200 -0.078 0.000 2.265 115 E HA -0.174 4.178 4.350 0.004 0.000 0.196 115 E C 1.139 177.635 176.600 -0.173 0.000 0.996 115 E CA 1.553 57.863 56.400 -0.150 0.000 0.832 115 E CB -0.178 29.382 29.700 -0.233 0.000 0.756 115 E HN 0.732 nan 8.360 nan 0.000 0.491 116 H N -1.032 118.033 119.070 -0.008 0.000 2.525 116 H HA 0.085 4.643 4.556 0.004 0.000 0.275 116 H C 2.007 177.307 175.328 -0.048 0.000 0.984 116 H CA 0.312 56.353 56.048 -0.011 0.000 1.264 116 H CB 0.606 30.376 29.762 0.014 0.000 1.432 116 H HN -0.086 nan 8.280 nan 0.000 0.549 117 V N 0.152 120.079 119.914 0.021 0.000 2.548 117 V HA -0.176 3.946 4.120 0.004 0.000 0.249 117 V C 2.120 178.164 176.094 -0.084 0.000 1.055 117 V CA 1.087 63.313 62.300 -0.123 0.000 1.065 117 V CB -0.079 31.598 31.823 -0.244 0.000 0.681 117 V HN 0.266 nan 8.190 nan 0.000 0.462 118 V N 0.136 120.023 119.914 -0.046 0.000 2.427 118 V HA -0.226 3.897 4.120 0.004 0.000 0.248 118 V C 2.207 178.293 176.094 -0.014 0.000 1.051 118 V CA 2.012 64.293 62.300 -0.032 0.000 1.048 118 V CB -0.653 31.154 31.823 -0.027 0.000 0.666 118 V HN 0.567 nan 8.190 nan 0.000 0.456 119 D N 0.045 120.446 120.400 0.002 0.000 2.178 119 D HA -0.114 4.529 4.640 0.004 0.000 0.202 119 D C 2.236 178.552 176.300 0.026 0.000 0.974 119 D CA 1.708 55.721 54.000 0.022 0.000 0.841 119 D CB -0.239 40.590 40.800 0.049 0.000 0.953 119 D HN 0.433 nan 8.370 nan 0.000 0.478 120 T N 0.029 114.590 114.554 0.011 0.000 2.867 120 T HA -0.102 4.251 4.350 0.004 0.000 0.268 120 T C 2.249 176.965 174.700 0.027 0.000 1.057 120 T CA 0.630 62.736 62.100 0.010 0.000 1.136 120 T CB -0.335 68.507 68.868 -0.043 0.000 0.874 120 T HN 0.240 nan 8.240 nan 0.000 0.466 121 C N 1.288 120.588 119.300 -0.000 0.000 2.457 121 C HA 0.085 4.547 4.460 0.004 0.000 0.278 121 C C 2.851 177.882 174.990 0.067 0.000 1.309 121 C CA 0.009 59.040 59.018 0.022 0.000 1.735 121 C CB -0.936 26.794 27.740 -0.016 0.000 1.992 121 C HN 0.528 nan 8.230 nan 0.000 0.493 122 R N 1.267 121.794 120.500 0.045 0.000 2.091 122 R HA -0.157 4.186 4.340 0.004 0.000 0.238 122 R C 2.181 178.516 176.300 0.058 0.000 1.136 122 R CA 1.487 57.613 56.100 0.044 0.000 0.959 122 R CB -0.222 30.094 30.300 0.027 0.000 0.856 122 R HN 0.587 nan 8.270 nan 0.000 0.437 123 K N -0.630 119.811 120.400 0.070 0.000 2.097 123 K HA -0.120 4.203 4.320 0.004 0.000 0.205 123 K C 1.727 178.375 176.600 0.080 0.000 1.050 123 K CA 1.127 57.452 56.287 0.064 0.000 0.938 123 K CB -0.096 32.443 32.500 0.065 0.000 0.718 123 K HN 0.097 nan 8.250 nan 0.000 0.442 124 F N 0.696 120.640 119.950 -0.011 0.000 2.512 124 F HA 0.062 4.592 4.527 0.004 0.000 0.296 124 F C 1.757 177.553 175.800 -0.008 0.000 1.110 124 F CA 0.561 58.555 58.000 -0.010 0.000 1.446 124 F CB 0.264 39.256 39.000 -0.014 0.000 1.092 124 F HN -0.092 nan 8.300 nan 0.000 0.554 125 I N -0.081 120.595 120.570 0.176 0.000 2.339 125 I HA -0.219 3.954 4.170 0.004 0.000 0.245 125 I C 2.029 178.163 176.117 0.029 0.000 1.096 125 I CA 0.939 62.301 61.300 0.103 0.000 1.408 125 I CB -0.202 37.847 38.000 0.082 0.000 1.092 125 I HN -0.070 nan 8.210 nan 0.000 0.423 126 K N 1.140 121.549 120.400 0.015 0.000 2.362 126 K HA 0.010 4.332 4.320 0.004 0.000 0.200 126 K C 0.850 177.425 176.600 -0.042 0.000 1.046 126 K CA 0.370 56.652 56.287 -0.009 0.000 0.952 126 K CB -0.178 32.320 32.500 -0.003 0.000 0.753 126 K HN 0.233 nan 8.250 nan 0.000 0.466 127 A N 2.066 124.837 122.820 -0.082 0.000 2.366 127 A HA 0.297 4.619 4.320 0.004 0.000 0.249 127 A C 0.581 178.077 177.584 -0.147 0.000 1.084 127 A CA 0.318 52.264 52.037 -0.152 0.000 0.794 127 A CB 0.155 18.978 19.000 -0.296 0.000 1.034 127 A HN 0.438 nan 8.150 nan 0.000 0.491 128 S N 0.000 115.618 115.700 -0.136 0.000 2.498 128 S HA 0.000 4.473 4.470 0.004 0.000 0.327 128 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 128 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517