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 1hmd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYCW DISFRTFYTI IDDEHKTLFN GILLLSQADN ADHLNELRRC DATA SEQUENCE TGKHFLNEQQ LMQSSQYAGY AEHKKAHDDF IHKLDTWDGD VTYAKNWLVN DATA SEQUENCE HIKTIDFKYR GKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.639 174.900 -0.435 0.000 0.946 1 G CA 0.000 44.900 45.100 -0.334 0.000 0.502 2 F N 2.197 122.110 119.950 -0.062 0.000 2.399 2 F HA 0.631 5.158 4.527 0.001 0.000 0.328 2 F C -1.282 174.510 175.800 -0.012 0.000 1.084 2 F CA -2.135 55.825 58.000 -0.066 0.000 1.053 2 F CB 1.246 40.173 39.000 -0.121 0.000 1.209 2 F HN 0.234 nan 8.300 nan 0.000 0.502 3 P HA 0.081 nan 4.420 nan 0.000 0.269 3 P C -0.656 176.765 177.300 0.202 0.000 1.209 3 P CA -0.037 63.145 63.100 0.137 0.000 0.776 3 P CB 0.690 32.446 31.700 0.092 0.000 0.876 4 I N 4.040 124.727 120.570 0.196 0.000 2.297 4 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 4 I C -1.850 174.418 176.117 0.251 0.000 1.033 4 I CA -2.885 58.578 61.300 0.272 0.000 1.253 4 I CB -0.109 38.039 38.000 0.246 0.000 1.396 4 I HN 0.205 nan 8.210 nan 0.000 0.476 5 P HA 0.189 nan 4.420 nan 0.000 0.267 5 P C -0.782 176.642 177.300 0.207 0.000 1.200 5 P CA 0.015 63.207 63.100 0.154 0.000 0.772 5 P CB 0.678 32.396 31.700 0.031 0.000 0.855 6 D N 0.860 121.341 120.400 0.135 0.000 2.602 6 D HA 0.270 4.910 4.640 -0.000 0.000 0.245 6 D C -2.176 174.175 176.300 0.085 0.000 1.325 6 D CA -1.362 52.718 54.000 0.133 0.000 0.952 6 D CB 0.499 41.369 40.800 0.118 0.000 1.317 6 D HN 0.245 nan 8.370 nan 0.000 0.577 7 P HA 0.041 nan 4.420 nan 0.000 0.269 7 P C -0.734 176.659 177.300 0.156 0.000 1.215 7 P CA -0.235 62.937 63.100 0.120 0.000 0.780 7 P CB 0.431 32.184 31.700 0.088 0.000 0.898 8 Y N 1.353 121.710 120.300 0.095 0.000 2.517 8 Y HA 0.229 4.779 4.550 -0.000 0.000 0.341 8 Y C -0.154 175.867 175.900 0.202 0.000 1.247 8 Y CA 0.126 58.320 58.100 0.158 0.000 1.774 8 Y CB -0.433 38.114 38.460 0.145 0.000 1.641 8 Y HN 0.353 nan 8.280 nan 0.000 0.457 9 C N 4.460 123.696 119.300 -0.107 0.000 2.898 9 C HA 0.248 4.708 4.460 -0.000 0.000 0.304 9 C C -0.723 173.848 174.990 -0.698 0.000 1.237 9 C CA -1.346 57.548 59.018 -0.206 0.000 1.529 9 C CB 0.617 28.322 27.740 -0.059 0.000 2.021 9 C HN 0.941 nan 8.230 nan 0.000 0.474 10 W N 3.249 123.850 121.300 -1.165 0.000 2.193 10 W HA 0.422 5.084 4.660 0.003 0.000 0.338 10 W C -0.087 176.072 176.519 -0.600 0.000 1.310 10 W CA 0.826 57.306 57.345 -1.442 0.000 1.243 10 W CB 0.493 29.378 29.460 -0.958 0.000 1.165 10 W HN 0.820 nan 8.180 nan 0.000 0.566 11 D N 3.327 123.196 120.400 -0.885 0.000 2.566 11 D HA 0.172 4.812 4.640 -0.000 0.000 0.254 11 D C 0.878 176.458 176.300 -1.200 0.000 1.090 11 D CA -0.549 53.088 54.000 -0.606 0.000 1.034 11 D CB 0.559 41.193 40.800 -0.277 0.000 1.434 11 D HN 0.464 nan 8.370 nan 0.000 0.509 12 I N -1.460 118.696 120.570 -0.692 0.000 3.083 12 I HA -0.072 4.098 4.170 -0.000 0.000 0.273 12 I C 1.354 177.207 176.117 -0.439 0.000 1.297 12 I CA 1.022 61.977 61.300 -0.575 0.000 1.452 12 I CB -0.450 37.458 38.000 -0.153 0.000 1.078 12 I HN 0.345 nan 8.210 nan 0.000 0.484 13 S N 1.066 116.514 115.700 -0.420 0.000 2.474 13 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 13 S C 1.479 175.806 174.600 -0.454 0.000 0.997 13 S CA 0.587 58.561 58.200 -0.377 0.000 0.949 13 S CB -0.887 62.072 63.200 -0.401 0.000 0.766 13 S HN 0.577 nan 8.310 nan 0.000 0.517 14 F N 1.627 121.294 119.950 -0.472 0.000 2.797 14 F HA 0.382 4.908 4.527 -0.001 0.000 0.302 14 F C 1.415 177.261 175.800 0.076 0.000 1.130 14 F CA -0.502 57.339 58.000 -0.264 0.000 1.387 14 F CB -0.037 38.598 39.000 -0.609 0.000 1.107 14 F HN -0.076 nan 8.300 nan 0.000 0.577 15 R N 0.558 121.048 120.500 -0.015 0.000 2.537 15 R HA -0.016 4.324 4.340 -0.000 0.000 0.281 15 R C 1.493 177.625 176.300 -0.281 0.000 0.988 15 R CA 0.941 56.991 56.100 -0.084 0.000 1.077 15 R CB 0.408 30.390 30.300 -0.531 0.000 0.932 15 R HN 0.208 nan 8.270 nan 0.000 0.409 16 T N -0.442 114.062 114.554 -0.083 0.000 3.014 16 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 16 T C 0.579 175.261 174.700 -0.029 0.000 1.060 16 T CA -0.085 62.029 62.100 0.023 0.000 1.040 16 T CB 0.198 69.361 68.868 0.491 0.000 0.971 16 T HN 0.653 nan 8.240 nan 0.000 0.497 17 F N -1.000 118.990 119.950 0.066 0.000 2.411 17 F HA -0.123 4.403 4.527 -0.002 0.000 0.393 17 F C -0.535 175.122 175.800 -0.238 0.000 0.576 17 F CA -0.362 57.570 58.000 -0.114 0.000 1.609 17 F CB -2.428 36.433 39.000 -0.233 0.000 2.186 17 F HN 0.319 nan 8.300 nan 0.000 0.274 18 Y N 0.842 121.236 120.300 0.157 0.000 2.504 18 Y HA 0.396 4.944 4.550 -0.003 0.000 0.339 18 Y C 1.618 177.551 175.900 0.054 0.000 0.974 18 Y CA -0.210 57.956 58.100 0.110 0.000 1.232 18 Y CB 0.938 39.467 38.460 0.115 0.000 1.108 18 Y HN 0.195 nan 8.280 nan 0.000 0.509 19 T N -0.074 114.561 114.554 0.135 0.000 2.720 19 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 19 T C 1.884 176.598 174.700 0.024 0.000 1.037 19 T CA 1.391 63.523 62.100 0.053 0.000 1.144 19 T CB -0.066 68.821 68.868 0.031 0.000 0.864 19 T HN 0.683 nan 8.240 nan 0.000 0.444 20 I N 0.822 121.425 120.570 0.054 0.000 2.226 20 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 20 I C 2.237 178.355 176.117 0.002 0.000 1.100 20 I CA 1.490 62.803 61.300 0.021 0.000 1.374 20 I CB -0.417 37.605 38.000 0.037 0.000 1.057 20 I HN 0.237 nan 8.210 nan 0.000 0.413 21 I N 1.178 121.772 120.570 0.040 0.000 2.142 21 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 21 I C 2.256 178.216 176.117 -0.262 0.000 1.078 21 I CA 1.616 62.893 61.300 -0.039 0.000 1.343 21 I CB -1.486 36.572 38.000 0.098 0.000 1.046 21 I HN 0.255 nan 8.210 nan 0.000 0.405 22 D N 1.139 121.484 120.400 -0.091 0.000 2.104 22 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 22 D C 1.767 177.850 176.300 -0.363 0.000 0.994 22 D CA 1.349 55.285 54.000 -0.107 0.000 0.830 22 D CB -0.363 40.434 40.800 -0.006 0.000 0.959 22 D HN 0.308 nan 8.370 nan 0.000 0.452 23 D N 0.689 120.920 120.400 -0.281 0.000 2.144 23 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 23 D C 1.959 178.131 176.300 -0.214 0.000 0.984 23 D CA 0.725 54.558 54.000 -0.278 0.000 0.834 23 D CB -0.215 40.481 40.800 -0.174 0.000 0.955 23 D HN 0.413 nan 8.370 nan 0.000 0.465 24 E N -0.338 119.761 120.200 -0.168 0.000 2.106 24 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 24 E C 1.964 178.475 176.600 -0.149 0.000 0.984 24 E CA 0.607 56.930 56.400 -0.129 0.000 0.806 24 E CB -0.178 29.514 29.700 -0.014 0.000 0.750 24 E HN 0.564 nan 8.360 nan 0.000 0.458 25 H N 0.770 119.707 119.070 -0.221 0.000 2.352 25 H HA -0.086 4.472 4.556 0.002 0.000 0.299 25 H C 2.006 177.378 175.328 0.073 0.000 1.097 25 H CA 1.019 57.027 56.048 -0.066 0.000 1.311 25 H CB 0.122 30.003 29.762 0.198 0.000 1.377 25 H HN -0.003 nan 8.280 nan 0.000 0.504 26 K N -0.018 120.344 120.400 -0.064 0.000 2.160 26 K HA -0.150 4.169 4.320 -0.000 0.000 0.206 26 K C 2.398 179.022 176.600 0.040 0.000 1.047 26 K CA 1.800 58.020 56.287 -0.112 0.000 0.930 26 K CB -0.118 32.146 32.500 -0.394 0.000 0.720 26 K HN 0.453 nan 8.250 nan 0.000 0.450 27 T N -0.704 113.852 114.554 0.004 0.000 2.985 27 T HA 0.005 4.355 4.350 -0.000 0.000 0.266 27 T C 1.828 176.552 174.700 0.041 0.000 1.076 27 T CA 0.546 62.651 62.100 0.008 0.000 1.135 27 T CB -0.149 68.706 68.868 -0.021 0.000 0.890 27 T HN 0.052 nan 8.240 nan 0.000 0.480 28 L N -1.199 120.064 121.223 0.067 0.000 2.131 28 L HA 0.167 4.507 4.340 -0.000 0.000 0.206 28 L C 2.525 179.420 176.870 0.043 0.000 1.087 28 L CA 1.047 55.903 54.840 0.026 0.000 0.767 28 L CB -0.834 41.226 42.059 0.001 0.000 0.917 28 L HN 0.162 nan 8.230 nan 0.000 0.441 29 F N 1.250 121.215 119.950 0.026 0.000 2.095 29 F HA -0.261 4.265 4.527 -0.001 0.000 0.298 29 F C 2.520 178.386 175.800 0.111 0.000 1.104 29 F CA 2.161 60.178 58.000 0.029 0.000 1.232 29 F CB -0.645 38.262 39.000 -0.155 0.000 0.987 29 F HN 0.196 nan 8.300 nan 0.000 0.475 30 N N 0.080 118.915 118.700 0.225 0.000 2.069 30 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 30 N C 2.117 177.655 175.510 0.047 0.000 1.031 30 N CA 1.699 54.815 53.050 0.111 0.000 0.852 30 N CB -0.727 37.790 38.487 0.049 0.000 1.018 30 N HN 0.209 nan 8.380 nan 0.000 0.423 31 G N 0.432 109.244 108.800 0.019 0.000 2.440 31 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 31 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 31 G C 1.552 176.418 174.900 -0.057 0.000 1.154 31 G CA 0.966 46.036 45.100 -0.049 0.000 0.767 31 G HN 0.390 nan 8.290 nan 0.000 0.552 32 I N -0.031 120.551 120.570 0.019 0.000 2.353 32 I HA -0.059 4.111 4.170 -0.000 0.000 0.248 32 I C 2.550 178.674 176.117 0.012 0.000 1.119 32 I CA 0.405 61.705 61.300 0.001 0.000 1.417 32 I CB -0.167 37.837 38.000 0.007 0.000 1.078 32 I HN 0.180 nan 8.210 nan 0.000 0.421 33 L N 0.945 122.244 121.223 0.127 0.000 2.017 33 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 33 L C 2.359 179.213 176.870 -0.027 0.000 1.073 33 L CA 1.858 56.760 54.840 0.102 0.000 0.745 33 L CB -0.418 41.747 42.059 0.177 0.000 0.894 33 L HN 0.114 nan 8.230 nan 0.000 0.432 34 L N -1.061 120.075 121.223 -0.144 0.000 2.012 34 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 34 L C 2.590 179.287 176.870 -0.288 0.000 1.073 34 L CA 1.550 56.130 54.840 -0.434 0.000 0.748 34 L CB -0.721 40.868 42.059 -0.783 0.000 0.891 34 L HN 0.333 nan 8.230 nan 0.000 0.431 35 L N -0.249 120.902 121.223 -0.120 0.000 2.127 35 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 35 L C 2.895 179.831 176.870 0.110 0.000 1.089 35 L CA 1.555 56.430 54.840 0.058 0.000 0.757 35 L CB -0.502 41.562 42.059 0.008 0.000 0.899 35 L HN 0.445 nan 8.230 nan 0.000 0.434 36 S N -0.981 114.751 115.700 0.053 0.000 2.402 36 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 36 S C 1.816 176.459 174.600 0.071 0.000 1.021 36 S CA 0.810 59.047 58.200 0.061 0.000 0.974 36 S CB -0.200 63.015 63.200 0.025 0.000 0.800 36 S HN 0.494 nan 8.310 nan 0.000 0.484 37 Q N 1.032 120.871 119.800 0.064 0.000 2.137 37 Q HA 0.377 4.717 4.340 -0.000 0.000 0.198 37 Q C 0.526 176.606 176.000 0.132 0.000 0.960 37 Q CA 1.015 56.869 55.803 0.084 0.000 0.847 37 Q CB 0.008 28.785 28.738 0.066 0.000 0.915 37 Q HN 0.721 nan 8.270 nan 0.000 0.448 38 A N 1.021 123.965 122.820 0.207 0.000 2.513 38 A HA 0.177 4.496 4.320 -0.000 0.000 0.285 38 A C -1.757 175.978 177.584 0.252 0.000 1.047 38 A CA -0.759 51.402 52.037 0.206 0.000 0.864 38 A CB 0.985 20.090 19.000 0.176 0.000 1.373 38 A HN 0.008 nan 8.150 nan 0.000 0.403 39 D N 3.043 123.546 120.400 0.172 0.000 2.508 39 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 39 D C 0.293 176.667 176.300 0.123 0.000 1.171 39 D CA 0.477 54.598 54.000 0.202 0.000 1.006 39 D CB -0.197 40.743 40.800 0.234 0.000 1.073 39 D HN 0.675 nan 8.370 nan 0.000 0.513 40 N N 0.096 118.827 118.700 0.052 0.000 2.701 40 N HA 0.466 5.206 4.740 -0.000 0.000 0.290 40 N C 0.678 176.160 175.510 -0.048 0.000 1.338 40 N CA -0.887 52.140 53.050 -0.037 0.000 0.799 40 N CB 1.143 39.545 38.487 -0.142 0.000 1.491 40 N HN -0.003 nan 8.380 nan 0.000 0.540 41 A N 0.264 123.048 122.820 -0.060 0.000 1.902 41 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 41 A C 1.601 179.141 177.584 -0.073 0.000 1.181 41 A CA 1.561 53.563 52.037 -0.059 0.000 0.623 41 A CB -0.726 18.246 19.000 -0.047 0.000 0.818 41 A HN 0.790 nan 8.150 nan 0.000 0.443 42 D N -0.760 119.579 120.400 -0.102 0.000 2.092 42 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 42 D C 1.709 178.019 176.300 0.018 0.000 0.994 42 D CA 1.706 55.663 54.000 -0.072 0.000 0.828 42 D CB -0.513 40.217 40.800 -0.118 0.000 0.963 42 D HN 0.746 nan 8.370 nan 0.000 0.450 43 H N -0.214 118.816 119.070 -0.067 0.000 2.353 43 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 43 H C 2.187 177.420 175.328 -0.158 0.000 1.090 43 H CA 0.356 56.351 56.048 -0.089 0.000 1.327 43 H CB 0.095 29.819 29.762 -0.063 0.000 1.383 43 H HN 0.026 nan 8.280 nan 0.000 0.508 44 L N 1.266 122.444 121.223 -0.075 0.000 2.056 44 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 44 L C 1.587 178.339 176.870 -0.196 0.000 1.078 44 L CA 1.609 56.294 54.840 -0.258 0.000 0.749 44 L CB -0.565 41.290 42.059 -0.341 0.000 0.901 44 L HN 0.213 nan 8.230 nan 0.000 0.433 45 N N -0.815 117.812 118.700 -0.121 0.000 2.061 45 N HA -0.277 4.463 4.740 -0.000 0.000 0.193 45 N C 1.741 177.196 175.510 -0.091 0.000 1.030 45 N CA 1.331 54.323 53.050 -0.097 0.000 0.856 45 N CB -0.127 38.322 38.487 -0.063 0.000 1.023 45 N HN 0.354 nan 8.380 nan 0.000 0.424 46 E N 1.134 121.297 120.200 -0.063 0.000 2.038 46 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 46 E C 1.850 178.397 176.600 -0.089 0.000 1.000 46 E CA 0.831 57.199 56.400 -0.055 0.000 0.803 46 E CB -0.347 29.341 29.700 -0.020 0.000 0.750 46 E HN 0.233 nan 8.360 nan 0.000 0.448 47 L N 0.543 121.691 121.223 -0.125 0.000 2.017 47 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 47 L C 2.364 179.123 176.870 -0.185 0.000 1.073 47 L CA 1.989 56.736 54.840 -0.155 0.000 0.745 47 L CB -0.659 41.273 42.059 -0.212 0.000 0.894 47 L HN 0.033 nan 8.230 nan 0.000 0.432 48 R N -0.009 120.361 120.500 -0.216 0.000 2.091 48 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 48 R C 2.544 178.744 176.300 -0.167 0.000 1.136 48 R CA 2.029 57.997 56.100 -0.220 0.000 0.959 48 R CB -0.609 29.563 30.300 -0.214 0.000 0.856 48 R HN 0.503 nan 8.270 nan 0.000 0.437 49 R N -0.603 119.822 120.500 -0.124 0.000 2.070 49 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 49 R C 2.100 178.345 176.300 -0.091 0.000 1.137 49 R CA 2.047 58.093 56.100 -0.090 0.000 0.945 49 R CB -0.783 29.478 30.300 -0.065 0.000 0.845 49 R HN 0.365 nan 8.270 nan 0.000 0.430 50 C N 0.265 119.512 119.300 -0.089 0.000 2.413 50 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 50 C C 2.685 177.612 174.990 -0.105 0.000 1.265 50 C CA 1.340 60.316 59.018 -0.069 0.000 1.752 50 C CB -0.944 26.764 27.740 -0.054 0.000 1.998 50 C HN 0.629 nan 8.230 nan 0.000 0.489 51 T N 0.479 114.906 114.554 -0.211 0.000 2.737 51 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 51 T C 2.064 176.452 174.700 -0.521 0.000 1.038 51 T CA 1.771 63.588 62.100 -0.472 0.000 1.144 51 T CB -0.700 67.862 68.868 -0.510 0.000 0.866 51 T HN 0.665 nan 8.240 nan 0.000 0.434 52 G N 1.572 110.205 108.800 -0.277 0.000 2.446 52 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 52 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 52 G C 1.500 176.366 174.900 -0.057 0.000 1.168 52 G CA 1.217 46.238 45.100 -0.132 0.000 0.771 52 G HN 0.484 nan 8.290 nan 0.000 0.551 53 K N -0.233 120.137 120.400 -0.050 0.000 2.025 53 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 53 K C 2.285 178.904 176.600 0.031 0.000 1.049 53 K CA 1.637 57.923 56.287 -0.001 0.000 0.933 53 K CB -0.368 32.133 32.500 0.002 0.000 0.714 53 K HN 0.428 nan 8.250 nan 0.000 0.438 54 H N -0.031 119.023 119.070 -0.027 0.000 2.293 54 H HA -0.139 4.416 4.556 -0.001 0.000 0.300 54 H C 1.721 177.165 175.328 0.193 0.000 1.082 54 H CA 2.266 58.351 56.048 0.062 0.000 1.308 54 H CB -0.322 29.488 29.762 0.080 0.000 1.375 54 H HN 0.164 nan 8.280 nan 0.000 0.495 55 F N -0.030 119.732 119.950 -0.313 0.000 2.120 55 F HA -0.149 4.377 4.527 -0.002 0.000 0.300 55 F C 2.549 178.245 175.800 -0.174 0.000 1.095 55 F CA 1.031 58.772 58.000 -0.432 0.000 1.249 55 F CB -1.338 37.419 39.000 -0.405 0.000 0.995 55 F HN 0.275 nan 8.300 nan 0.000 0.480 56 L N 0.478 121.760 121.223 0.098 0.000 2.056 56 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 56 L C 1.920 178.808 176.870 0.029 0.000 1.078 56 L CA 1.809 56.697 54.840 0.081 0.000 0.749 56 L CB -0.996 41.103 42.059 0.066 0.000 0.901 56 L HN 0.095 nan 8.230 nan 0.000 0.433 57 N N -0.986 117.705 118.700 -0.016 0.000 2.120 57 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 57 N C 1.728 177.191 175.510 -0.078 0.000 1.024 57 N CA 1.263 54.293 53.050 -0.033 0.000 0.852 57 N CB -0.118 38.362 38.487 -0.011 0.000 1.003 57 N HN 0.463 nan 8.380 nan 0.000 0.424 58 E N 1.152 121.261 120.200 -0.150 0.000 2.106 58 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 58 E C 1.811 178.337 176.600 -0.123 0.000 0.984 58 E CA 0.891 57.184 56.400 -0.178 0.000 0.806 58 E CB 0.184 29.771 29.700 -0.188 0.000 0.750 58 E HN 0.387 nan 8.360 nan 0.000 0.458 59 Q N 0.025 119.834 119.800 0.015 0.000 2.084 59 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 59 Q C 2.228 178.305 176.000 0.128 0.000 0.978 59 Q CA 1.452 57.356 55.803 0.170 0.000 0.844 59 Q CB 0.018 28.929 28.738 0.289 0.000 0.898 59 Q HN 0.339 nan 8.270 nan 0.000 0.426 60 Q N 0.014 119.835 119.800 0.034 0.000 2.079 60 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 60 Q C 2.101 178.060 176.000 -0.068 0.000 0.974 60 Q CA 0.885 56.678 55.803 -0.016 0.000 0.840 60 Q CB -0.112 28.617 28.738 -0.015 0.000 0.898 60 Q HN 0.254 nan 8.270 nan 0.000 0.430 61 L N 0.440 121.594 121.223 -0.115 0.000 2.046 61 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 61 L C 2.081 178.823 176.870 -0.213 0.000 1.077 61 L CA 1.723 56.449 54.840 -0.191 0.000 0.747 61 L CB -0.337 41.546 42.059 -0.293 0.000 0.896 61 L HN 0.249 nan 8.230 nan 0.000 0.432 62 M N -1.420 118.060 119.600 -0.201 0.000 2.086 62 M HA -0.272 4.208 4.480 -0.000 0.000 0.261 62 M C 2.282 178.575 176.300 -0.013 0.000 1.067 62 M CA 1.901 57.141 55.300 -0.100 0.000 1.116 62 M CB -0.425 32.245 32.600 0.117 0.000 1.348 62 M HN 0.334 nan 8.290 nan 0.000 0.407 63 Q N -0.654 119.091 119.800 -0.091 0.000 2.224 63 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 63 Q C 2.066 178.004 176.000 -0.103 0.000 0.970 63 Q CA 1.330 57.020 55.803 -0.189 0.000 0.865 63 Q CB -0.082 28.488 28.738 -0.281 0.000 0.922 63 Q HN 0.430 nan 8.270 nan 0.000 0.445 64 S N 0.073 115.727 115.700 -0.078 0.000 2.442 64 S HA -0.047 4.423 4.470 -0.000 0.000 0.236 64 S C 1.423 176.006 174.600 -0.029 0.000 1.007 64 S CA 0.843 59.011 58.200 -0.052 0.000 0.965 64 S CB 0.117 63.287 63.200 -0.050 0.000 0.773 64 S HN 0.189 nan 8.310 nan 0.000 0.504 65 S N 0.345 116.037 115.700 -0.014 0.000 2.650 65 S HA 0.201 4.671 4.470 -0.000 0.000 0.240 65 S C -0.067 174.562 174.600 0.048 0.000 1.007 65 S CA -0.359 57.854 58.200 0.022 0.000 0.984 65 S CB 0.305 63.527 63.200 0.036 0.000 0.910 65 S HN 0.460 nan 8.310 nan 0.000 0.509 66 Q N 0.507 120.320 119.800 0.022 0.000 2.453 66 Q HA -0.252 4.088 4.340 -0.000 0.000 0.294 66 Q C -0.430 175.627 176.000 0.095 0.000 1.295 66 Q CA 0.334 56.148 55.803 0.018 0.000 0.853 66 Q CB -1.933 26.804 28.738 -0.000 0.000 1.193 66 Q HN 0.789 nan 8.270 nan 0.000 0.461 67 Y N -0.482 119.820 120.300 0.004 0.000 2.881 67 Y HA -0.030 4.520 4.550 0.001 0.000 0.335 67 Y C 1.429 177.385 175.900 0.094 0.000 1.263 67 Y CA 0.513 58.648 58.100 0.058 0.000 1.572 67 Y CB 0.477 38.983 38.460 0.076 0.000 1.237 67 Y HN 0.372 nan 8.280 nan 0.000 0.568 68 A N 4.378 127.008 122.820 -0.318 0.000 2.067 68 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 68 A C 1.963 179.261 177.584 -0.476 0.000 1.158 68 A CA 1.332 53.187 52.037 -0.304 0.000 0.661 68 A CB -0.760 18.122 19.000 -0.195 0.000 0.801 68 A HN 1.015 nan 8.150 nan 0.000 0.452 69 G N -2.543 105.557 108.800 -1.166 0.000 3.284 69 G HA2 0.146 4.106 3.960 -0.000 0.000 0.236 69 G HA3 0.146 4.106 3.960 -0.000 0.000 0.236 69 G C 0.960 175.797 174.900 -0.105 0.000 1.158 69 G CA 0.453 45.195 45.100 -0.596 0.000 0.774 69 G HN 0.528 nan 8.290 nan 0.000 0.545 70 Y N 1.996 122.246 120.300 -0.083 0.000 2.081 70 Y HA -0.198 4.352 4.550 -0.000 0.000 0.280 70 Y C 2.741 178.693 175.900 0.088 0.000 1.163 70 Y CA 2.168 60.349 58.100 0.135 0.000 1.135 70 Y CB -0.208 38.317 38.460 0.108 0.000 0.970 70 Y HN 0.237 nan 8.280 nan 0.000 0.498 71 A N 0.380 123.220 122.820 0.034 0.000 1.883 71 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 71 A C 1.982 179.511 177.584 -0.092 0.000 1.186 71 A CA 2.191 54.196 52.037 -0.054 0.000 0.624 71 A CB -0.891 18.145 19.000 0.059 0.000 0.822 71 A HN 0.688 nan 8.150 nan 0.000 0.444 72 E N -1.444 118.736 120.200 -0.033 0.000 2.077 72 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 72 E C 1.924 178.515 176.600 -0.016 0.000 0.989 72 E CA 1.403 57.793 56.400 -0.017 0.000 0.800 72 E CB -0.384 29.312 29.700 -0.007 0.000 0.746 72 E HN 0.899 nan 8.360 nan 0.000 0.452 73 H N 0.721 119.715 119.070 -0.127 0.000 2.326 73 H HA -0.047 4.510 4.556 0.002 0.000 0.301 73 H C 2.145 177.229 175.328 -0.406 0.000 1.081 73 H CA 1.533 57.461 56.048 -0.200 0.000 1.334 73 H CB 0.247 29.957 29.762 -0.085 0.000 1.385 73 H HN -0.046 nan 8.280 nan 0.000 0.504 74 K N 0.731 120.967 120.400 -0.273 0.000 2.063 74 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 74 K C 2.254 178.804 176.600 -0.082 0.000 1.048 74 K CA 1.880 57.997 56.287 -0.284 0.000 0.928 74 K CB -0.016 32.172 32.500 -0.519 0.000 0.713 74 K HN 0.065 nan 8.250 nan 0.000 0.442 75 K N 0.723 121.085 120.400 -0.062 0.000 2.057 75 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 75 K C 1.778 178.428 176.600 0.083 0.000 1.049 75 K CA 1.629 57.928 56.287 0.019 0.000 0.931 75 K CB -0.504 32.004 32.500 0.014 0.000 0.714 75 K HN 0.247 nan 8.250 nan 0.000 0.440 76 A N 0.262 123.132 122.820 0.084 0.000 1.883 76 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 76 A C 2.026 179.790 177.584 0.299 0.000 1.186 76 A CA 1.919 54.081 52.037 0.209 0.000 0.624 76 A CB -1.057 18.045 19.000 0.169 0.000 0.822 76 A HN 0.629 nan 8.150 nan 0.000 0.444 77 H N -0.678 118.398 119.070 0.011 0.000 2.293 77 H HA -0.134 4.421 4.556 -0.001 0.000 0.300 77 H C 1.668 177.074 175.328 0.131 0.000 1.082 77 H CA 0.943 56.821 56.048 -0.283 0.000 1.308 77 H CB 0.005 29.446 29.762 -0.536 0.000 1.375 77 H HN 0.426 nan 8.280 nan 0.000 0.495 78 D N 0.426 120.981 120.400 0.257 0.000 2.149 78 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 78 D C 1.671 178.092 176.300 0.201 0.000 0.990 78 D CA 1.004 55.132 54.000 0.212 0.000 0.839 78 D CB -0.356 40.525 40.800 0.135 0.000 0.948 78 D HN 0.381 nan 8.370 nan 0.000 0.460 79 D N -0.492 120.031 120.400 0.205 0.000 2.144 79 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 79 D C 1.767 178.188 176.300 0.201 0.000 0.978 79 D CA 0.332 54.453 54.000 0.202 0.000 0.833 79 D CB -0.327 40.607 40.800 0.223 0.000 0.961 79 D HN 0.169 nan 8.370 nan 0.000 0.470 80 F N 1.354 121.287 119.950 -0.028 0.000 2.163 80 F HA -0.097 4.429 4.527 -0.001 0.000 0.297 80 F C 2.106 177.849 175.800 -0.096 0.000 1.094 80 F CA 0.651 58.476 58.000 -0.292 0.000 1.290 80 F CB -0.112 38.342 39.000 -0.910 0.000 1.017 80 F HN -0.161 nan 8.300 nan 0.000 0.483 81 I N 0.066 120.664 120.570 0.046 0.000 2.208 81 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 81 I C 2.449 178.500 176.117 -0.110 0.000 1.097 81 I CA 1.999 63.253 61.300 -0.076 0.000 1.363 81 I CB -1.605 36.444 38.000 0.082 0.000 1.051 81 I HN 0.258 nan 8.210 nan 0.000 0.413 82 H N 1.789 120.811 119.070 -0.079 0.000 2.353 82 H HA -0.183 4.372 4.556 -0.000 0.000 0.298 82 H C 2.129 177.387 175.328 -0.117 0.000 1.103 82 H CA 1.881 57.887 56.048 -0.070 0.000 1.293 82 H CB 0.168 29.915 29.762 -0.025 0.000 1.372 82 H HN -0.008 nan 8.280 nan 0.000 0.501 83 K N 0.329 120.594 120.400 -0.224 0.000 2.057 83 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 83 K C 2.489 178.943 176.600 -0.243 0.000 1.049 83 K CA 1.180 57.301 56.287 -0.277 0.000 0.931 83 K CB -0.569 31.761 32.500 -0.285 0.000 0.714 83 K HN 0.394 nan 8.250 nan 0.000 0.440 84 L N 0.923 121.906 121.223 -0.399 0.000 2.141 84 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 84 L C 1.464 178.215 176.870 -0.198 0.000 1.094 84 L CA 1.031 55.665 54.840 -0.344 0.000 0.763 84 L CB -0.364 41.376 42.059 -0.531 0.000 0.908 84 L HN 0.057 nan 8.230 nan 0.000 0.437 85 D N -0.736 119.533 120.400 -0.218 0.000 2.347 85 D HA -0.066 4.574 4.640 -0.000 0.000 0.215 85 D C 1.499 177.697 176.300 -0.171 0.000 0.976 85 D CA 1.187 55.087 54.000 -0.168 0.000 0.884 85 D CB 0.155 40.872 40.800 -0.139 0.000 0.915 85 D HN 0.354 nan 8.370 nan 0.000 0.526 86 T N -3.299 111.121 114.554 -0.223 0.000 3.331 86 T HA 0.017 4.367 4.350 -0.000 0.000 0.282 86 T C 0.220 174.868 174.700 -0.087 0.000 1.010 86 T CA -0.789 61.193 62.100 -0.197 0.000 0.928 86 T CB -0.600 68.047 68.868 -0.368 0.000 1.154 86 T HN 0.125 nan 8.240 nan 0.000 0.516 87 W N 3.959 125.125 121.300 -0.224 0.000 2.435 87 W HA 0.052 4.713 4.660 0.002 0.000 0.337 87 W C -0.456 175.979 176.519 -0.139 0.000 1.300 87 W CA 0.555 57.788 57.345 -0.187 0.000 1.298 87 W CB 0.628 29.991 29.460 -0.163 0.000 1.217 87 W HN 0.571 nan 8.180 nan 0.000 0.565 88 D N 2.532 122.479 120.400 -0.755 0.000 2.433 88 D HA 0.153 4.793 4.640 -0.000 0.000 0.211 88 D C 1.432 177.189 176.300 -0.905 0.000 1.114 88 D CA 0.349 53.959 54.000 -0.649 0.000 0.837 88 D CB 0.031 40.569 40.800 -0.436 0.000 0.984 88 D HN 0.639 nan 8.370 nan 0.000 0.505 89 G N 0.891 108.608 108.800 -1.806 0.000 2.143 89 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.249 89 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.249 89 G C -0.161 174.259 174.900 -0.800 0.000 0.981 89 G CA 0.080 44.468 45.100 -1.187 0.000 0.665 89 G HN 0.469 nan 8.290 nan 0.000 0.528 90 D N 0.894 120.724 120.400 -0.949 0.000 2.508 90 D HA 0.410 5.050 4.640 -0.000 0.000 0.224 90 D C 1.702 177.973 176.300 -0.049 0.000 1.171 90 D CA 0.073 53.861 54.000 -0.355 0.000 1.006 90 D CB 0.490 41.134 40.800 -0.259 0.000 1.073 90 D HN 0.085 nan 8.370 nan 0.000 0.513 91 V N 2.695 122.664 119.914 0.092 0.000 2.515 91 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 91 V C 2.394 178.579 176.094 0.153 0.000 1.058 91 V CA 1.663 64.119 62.300 0.261 0.000 1.064 91 V CB -0.490 31.449 31.823 0.194 0.000 0.675 91 V HN 0.497 nan 8.190 nan 0.000 0.461 92 T N -0.727 113.892 114.554 0.108 0.000 2.746 92 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 92 T C 1.715 176.501 174.700 0.143 0.000 1.039 92 T CA 2.003 64.154 62.100 0.084 0.000 1.142 92 T CB -0.355 68.554 68.868 0.069 0.000 0.866 92 T HN 0.610 nan 8.240 nan 0.000 0.444 93 Y N 2.254 122.614 120.300 0.099 0.000 2.097 93 Y HA -0.130 4.420 4.550 -0.000 0.000 0.282 93 Y C 2.549 178.613 175.900 0.273 0.000 1.152 93 Y CA 1.276 59.479 58.100 0.172 0.000 1.136 93 Y CB -0.787 37.765 38.460 0.153 0.000 0.975 93 Y HN 0.169 nan 8.280 nan 0.000 0.498 94 A N 0.445 123.551 122.820 0.476 0.000 1.908 94 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 94 A C 2.217 179.900 177.584 0.164 0.000 1.181 94 A CA 2.103 54.421 52.037 0.467 0.000 0.627 94 A CB -0.679 18.648 19.000 0.545 0.000 0.818 94 A HN 0.567 nan 8.150 nan 0.000 0.445 95 K N -0.537 119.847 120.400 -0.027 0.000 2.063 95 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 95 K C 1.917 178.545 176.600 0.048 0.000 1.048 95 K CA 1.837 57.978 56.287 -0.243 0.000 0.928 95 K CB -0.287 31.964 32.500 -0.416 0.000 0.713 95 K HN 0.571 nan 8.250 nan 0.000 0.442 96 N N -0.271 118.445 118.700 0.027 0.000 2.106 96 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 96 N C 1.342 176.824 175.510 -0.047 0.000 1.029 96 N CA 1.198 54.258 53.050 0.017 0.000 0.848 96 N CB -0.176 38.300 38.487 -0.018 0.000 1.007 96 N HN 0.269 nan 8.380 nan 0.000 0.423 97 W N 1.301 122.423 121.300 -0.296 0.000 2.317 97 W HA -0.206 4.453 4.660 -0.002 0.000 0.318 97 W C 2.024 178.372 176.519 -0.285 0.000 1.227 97 W CA 1.239 58.364 57.345 -0.367 0.000 1.269 97 W CB -0.572 28.580 29.460 -0.513 0.000 1.155 97 W HN 0.113 nan 8.180 nan 0.000 0.484 98 L N 0.062 121.284 121.223 -0.001 0.000 2.017 98 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 98 L C 2.315 179.015 176.870 -0.283 0.000 1.073 98 L CA 2.068 56.804 54.840 -0.172 0.000 0.745 98 L CB -1.311 40.644 42.059 -0.173 0.000 0.894 98 L HN -0.031 nan 8.230 nan 0.000 0.432 99 V N 0.505 120.341 119.914 -0.131 0.000 2.255 99 V HA -0.328 3.791 4.120 -0.000 0.000 0.247 99 V C 2.412 178.399 176.094 -0.177 0.000 1.051 99 V CA 2.127 64.447 62.300 0.033 0.000 1.018 99 V CB -0.931 31.022 31.823 0.217 0.000 0.641 99 V HN 0.541 nan 8.190 nan 0.000 0.445 100 N N -0.630 117.945 118.700 -0.208 0.000 2.120 100 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 100 N C 1.806 177.032 175.510 -0.474 0.000 1.024 100 N CA 1.823 54.722 53.050 -0.252 0.000 0.852 100 N CB -0.561 37.845 38.487 -0.134 0.000 1.003 100 N HN 0.700 nan 8.380 nan 0.000 0.424 101 H N 1.081 119.700 119.070 -0.750 0.000 2.267 101 H HA 0.035 4.590 4.556 -0.001 0.000 0.297 101 H C 2.127 177.136 175.328 -0.532 0.000 1.080 101 H CA 1.779 57.331 56.048 -0.827 0.000 1.278 101 H CB -0.315 28.600 29.762 -1.411 0.000 1.365 101 H HN 0.107 nan 8.280 nan 0.000 0.489 102 I N 0.329 120.631 120.570 -0.446 0.000 2.099 102 I HA -0.286 3.884 4.170 -0.000 0.000 0.239 102 I C 2.358 178.008 176.117 -0.777 0.000 1.066 102 I CA 1.749 62.813 61.300 -0.393 0.000 1.324 102 I CB -0.316 37.580 38.000 -0.173 0.000 1.037 102 I HN 0.251 nan 8.210 nan 0.000 0.401 103 K N -0.166 119.591 120.400 -1.072 0.000 2.283 103 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 103 K C 1.933 177.951 176.600 -0.969 0.000 1.048 103 K CA 1.833 57.134 56.287 -1.643 0.000 0.948 103 K CB -0.102 31.193 32.500 -2.009 0.000 0.742 103 K HN 0.580 nan 8.250 nan 0.000 0.458 104 T N -2.344 111.849 114.554 -0.602 0.000 3.026 104 T HA 0.123 4.473 4.350 -0.000 0.000 0.245 104 T C 1.709 176.223 174.700 -0.310 0.000 1.004 104 T CA -0.216 61.709 62.100 -0.293 0.000 1.069 104 T CB 0.184 68.968 68.868 -0.140 0.000 1.005 104 T HN -0.140 nan 8.240 nan 0.000 0.472 105 I N 1.985 122.245 120.570 -0.517 0.000 2.556 105 I HA 0.163 4.333 4.170 -0.000 0.000 0.251 105 I C 1.894 177.725 176.117 -0.476 0.000 1.105 105 I CA 0.881 61.835 61.300 -0.576 0.000 1.436 105 I CB -1.062 36.369 38.000 -0.947 0.000 1.139 105 I HN 0.156 nan 8.210 nan 0.000 0.438 106 D N 1.164 121.259 120.400 -0.508 0.000 2.144 106 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 106 D C 2.277 178.235 176.300 -0.571 0.000 0.984 106 D CA 1.214 54.942 54.000 -0.455 0.000 0.834 106 D CB -0.370 40.431 40.800 0.002 0.000 0.955 106 D HN 0.274 nan 8.370 nan 0.000 0.465 107 F N 1.018 120.714 119.950 -0.422 0.000 2.269 107 F HA -0.112 4.415 4.527 -0.001 0.000 0.301 107 F C 2.132 177.815 175.800 -0.194 0.000 1.082 107 F CA 0.471 58.313 58.000 -0.262 0.000 1.360 107 F CB 0.071 38.968 39.000 -0.171 0.000 1.041 107 F HN -0.067 nan 8.300 nan 0.000 0.512 108 K N -0.058 120.340 120.400 -0.003 0.000 2.283 108 K HA -0.175 4.144 4.320 -0.000 0.000 0.202 108 K C 1.390 178.084 176.600 0.156 0.000 1.048 108 K CA 1.232 57.570 56.287 0.084 0.000 0.948 108 K CB -0.290 32.277 32.500 0.112 0.000 0.742 108 K HN 0.473 nan 8.250 nan 0.000 0.458 109 Y N 0.377 120.753 120.300 0.127 0.000 2.511 109 Y HA 0.193 4.745 4.550 0.003 0.000 0.279 109 Y C 0.079 175.992 175.900 0.021 0.000 1.157 109 Y CA -0.760 57.273 58.100 -0.113 0.000 1.300 109 Y CB -0.696 37.423 38.460 -0.567 0.000 1.052 109 Y HN -0.249 nan 8.280 nan 0.000 0.529 110 R N 1.477 122.165 120.500 0.314 0.000 2.502 110 R HA 0.224 4.564 4.340 -0.000 0.000 0.292 110 R C 1.288 177.750 176.300 0.270 0.000 0.998 110 R CA 1.045 57.384 56.100 0.398 0.000 1.056 110 R CB -0.234 30.185 30.300 0.199 0.000 0.939 110 R HN 0.735 nan 8.270 nan 0.000 0.411 111 G N 2.576 111.554 108.800 0.297 0.000 2.199 111 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 111 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 111 G C 0.736 175.743 174.900 0.178 0.000 0.982 111 G CA 0.449 45.654 45.100 0.176 0.000 0.632 111 G HN 0.610 nan 8.290 nan 0.000 0.529 112 K N -0.254 120.272 120.400 0.209 0.000 2.360 112 K HA 0.470 4.790 4.320 -0.000 0.000 0.196 112 K C 1.227 177.899 176.600 0.120 0.000 1.049 112 K CA 0.797 57.197 56.287 0.188 0.000 1.049 112 K CB 0.617 33.293 32.500 0.293 0.000 0.881 112 K HN 0.741 nan 8.250 nan 0.000 0.542 113 I N 0.000 120.609 120.570 0.066 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 113 I CA 0.000 61.261 61.300 -0.064 0.000 1.566 113 I CB 0.000 37.761 38.000 -0.398 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494