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 3l34_1_F DATA FIRST_RESID 40 DATA SEQUENCE NAQEQRXSHH YATIEVSQQL RQLLGDQLVI LLRETPDGQA LERSQNDFRR DATA SEQUENCE VLEQGRANTV DSAEQAALDG VRDAYLQLQA HTPALLEAPX ADNDGFSEAF DATA SEQUENCE NGLRLRLQDL QQLALAGISE A 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 40 N HA 0.000 nan 4.740 nan 0.000 0.220 40 N C 0.000 175.510 175.510 -0.000 0.000 1.280 40 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 40 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 41 A N 0.770 123.595 122.820 0.008 0.000 1.933 41 A HA -0.129 4.194 4.320 0.004 0.000 0.218 41 A C 1.873 179.468 177.584 0.019 0.000 1.175 41 A CA 1.571 53.617 52.037 0.015 0.000 0.628 41 A CB -0.435 18.576 19.000 0.019 0.000 0.814 41 A HN 0.466 nan 8.150 nan 0.000 0.444 42 Q N -0.679 119.133 119.800 0.020 0.000 2.079 42 Q HA -0.185 4.157 4.340 0.004 0.000 0.200 42 Q C 1.982 177.997 176.000 0.026 0.000 0.974 42 Q CA 1.603 57.424 55.803 0.029 0.000 0.840 42 Q CB -0.162 28.593 28.738 0.027 0.000 0.898 42 Q HN 0.788 nan 8.270 nan 0.000 0.430 43 E N 0.301 120.507 120.200 0.011 0.000 2.110 43 E HA -0.186 4.167 4.350 0.004 0.000 0.193 43 E C 2.125 178.701 176.600 -0.040 0.000 0.988 43 E CA 0.764 57.165 56.400 0.002 0.000 0.804 43 E CB 0.076 29.773 29.700 -0.005 0.000 0.745 43 E HN 0.330 nan 8.360 nan 0.000 0.458 44 Q N 0.587 120.350 119.800 -0.061 0.000 2.119 44 Q HA -0.050 4.292 4.340 0.004 0.000 0.201 44 Q C 1.184 177.081 176.000 -0.173 0.000 0.972 44 Q CA 0.651 56.363 55.803 -0.151 0.000 0.847 44 Q CB -0.101 28.597 28.738 -0.066 0.000 0.903 44 Q HN 0.131 nan 8.270 nan 0.000 0.433 48 H N 1.786 120.815 119.070 -0.069 0.000 2.321 48 H HA 0.036 4.595 4.556 0.004 0.000 0.300 48 H C 1.902 177.164 175.328 -0.110 0.000 1.087 48 H CA 2.029 57.995 56.048 -0.137 0.000 1.319 48 H CB -0.701 28.901 29.762 -0.267 0.000 1.379 48 H HN 0.511 nan 8.280 nan 0.000 0.501 49 H N -0.367 118.769 119.070 0.110 0.000 2.387 49 H HA -0.124 4.435 4.556 0.004 0.000 0.299 49 H C 2.125 177.441 175.328 -0.020 0.000 1.090 49 H CA 0.936 56.983 56.048 -0.002 0.000 1.332 49 H CB -0.561 29.143 29.762 -0.097 0.000 1.386 49 H HN 0.355 nan 8.280 nan 0.000 0.516 50 Y N 0.908 121.279 120.300 0.118 0.000 2.274 50 Y HA -0.118 4.435 4.550 0.004 0.000 0.290 50 Y C 2.753 178.677 175.900 0.039 0.000 1.145 50 Y CA 0.861 58.996 58.100 0.059 0.000 1.203 50 Y CB -0.456 38.019 38.460 0.026 0.000 0.984 50 Y HN 0.199 nan 8.280 nan 0.000 0.533 51 A N -0.836 122.102 122.820 0.195 0.000 1.902 51 A HA -0.191 4.131 4.320 0.004 0.000 0.217 51 A C 2.305 179.940 177.584 0.085 0.000 1.181 51 A CA 2.287 54.392 52.037 0.114 0.000 0.623 51 A CB -1.128 17.931 19.000 0.098 0.000 0.818 51 A HN 0.396 nan 8.150 nan 0.000 0.443 52 T N 0.286 114.894 114.554 0.091 0.000 2.821 52 T HA -0.042 4.310 4.350 0.004 0.000 0.267 52 T C 1.790 176.519 174.700 0.049 0.000 1.046 52 T CA 1.075 63.212 62.100 0.061 0.000 1.139 52 T CB -0.235 68.680 68.868 0.080 0.000 0.871 52 T HN 0.286 nan 8.240 nan 0.000 0.454 53 I N 1.541 122.153 120.570 0.069 0.000 2.208 53 I HA -0.168 4.005 4.170 0.004 0.000 0.245 53 I C 2.650 178.800 176.117 0.055 0.000 1.097 53 I CA 1.659 62.995 61.300 0.060 0.000 1.363 53 I CB -0.889 37.167 38.000 0.093 0.000 1.051 53 I HN 0.327 nan 8.210 nan 0.000 0.413 54 E N 1.024 121.265 120.200 0.067 0.000 2.047 54 E HA -0.148 4.205 4.350 0.004 0.000 0.191 54 E C 2.157 178.756 176.600 -0.002 0.000 0.987 54 E CA 1.442 57.863 56.400 0.036 0.000 0.799 54 E CB -0.312 29.410 29.700 0.037 0.000 0.752 54 E HN 0.223 nan 8.360 nan 0.000 0.449 55 V N 1.188 121.095 119.914 -0.012 0.000 2.282 55 V HA -0.324 3.799 4.120 0.004 0.000 0.249 55 V C 2.617 178.667 176.094 -0.073 0.000 1.057 55 V CA 2.210 64.477 62.300 -0.055 0.000 1.032 55 V CB -1.112 30.679 31.823 -0.054 0.000 0.645 55 V HN 0.545 nan 8.190 nan 0.000 0.447 56 S N -0.465 115.213 115.700 -0.036 0.000 2.382 56 S HA -0.289 4.183 4.470 0.004 0.000 0.228 56 S C 1.906 176.493 174.600 -0.021 0.000 1.027 56 S CA 1.689 59.871 58.200 -0.030 0.000 0.991 56 S CB -0.469 62.730 63.200 -0.002 0.000 0.823 56 S HN 0.705 nan 8.310 nan 0.000 0.469 57 Q N 0.871 120.665 119.800 -0.010 0.000 2.046 57 Q HA -0.112 4.230 4.340 0.004 0.000 0.200 57 Q C 2.639 178.629 176.000 -0.016 0.000 0.975 57 Q CA 1.675 57.477 55.803 -0.002 0.000 0.836 57 Q CB -0.275 28.467 28.738 0.007 0.000 0.896 57 Q HN 0.725 nan 8.270 nan 0.000 0.428 58 Q N 0.325 120.099 119.800 -0.043 0.000 2.084 58 Q HA -0.119 4.223 4.340 0.004 0.000 0.202 58 Q C 2.193 178.133 176.000 -0.100 0.000 0.978 58 Q CA 0.965 56.731 55.803 -0.063 0.000 0.844 58 Q CB -0.057 28.630 28.738 -0.085 0.000 0.898 58 Q HN 0.376 nan 8.270 nan 0.000 0.426 59 L N 0.327 121.443 121.223 -0.178 0.000 2.046 59 L HA -0.184 4.159 4.340 0.004 0.000 0.208 59 L C 2.707 179.600 176.870 0.038 0.000 1.077 59 L CA 1.137 55.791 54.840 -0.309 0.000 0.747 59 L CB -0.465 41.318 42.059 -0.461 0.000 0.896 59 L HN 0.224 nan 8.230 nan 0.000 0.432 60 R N 0.431 120.962 120.500 0.052 0.000 2.081 60 R HA -0.258 4.085 4.340 0.004 0.000 0.235 60 R C 2.299 178.669 176.300 0.116 0.000 1.131 60 R CA 2.017 58.184 56.100 0.112 0.000 0.960 60 R CB -0.167 30.175 30.300 0.070 0.000 0.856 60 R HN 0.299 nan 8.270 nan 0.000 0.436 61 Q N 0.724 120.565 119.800 0.069 0.000 2.050 61 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 61 Q C 2.118 178.182 176.000 0.106 0.000 0.980 61 Q CA 1.780 57.621 55.803 0.063 0.000 0.840 61 Q CB -0.217 28.537 28.738 0.028 0.000 0.898 61 Q HN 0.482 nan 8.270 nan 0.000 0.424 62 L N -0.227 121.075 121.223 0.131 0.000 2.093 62 L HA -0.131 4.211 4.340 0.004 0.000 0.208 62 L C 2.290 179.329 176.870 0.281 0.000 1.085 62 L CA 0.587 55.548 54.840 0.201 0.000 0.755 62 L CB -0.527 41.662 42.059 0.218 0.000 0.904 62 L HN 0.343 nan 8.230 nan 0.000 0.435 63 L N 0.308 121.743 121.223 0.354 0.000 2.012 63 L HA -0.105 4.238 4.340 0.004 0.000 0.210 63 L C 2.354 179.354 176.870 0.217 0.000 1.073 63 L CA 2.234 57.234 54.840 0.266 0.000 0.748 63 L CB -1.238 40.990 42.059 0.282 0.000 0.891 63 L HN 0.147 nan 8.230 nan 0.000 0.431 64 G N -1.112 107.821 108.800 0.221 0.000 2.440 64 G HA2 -0.292 3.671 3.960 0.004 0.000 0.218 64 G HA3 -0.292 3.671 3.960 0.004 0.000 0.218 64 G C 1.277 176.322 174.900 0.241 0.000 1.154 64 G CA 0.884 46.139 45.100 0.258 0.000 0.767 64 G HN 0.450 nan 8.290 nan 0.000 0.552 65 D N 0.436 120.937 120.400 0.170 0.000 2.123 65 D HA -0.103 4.540 4.640 0.004 0.000 0.196 65 D C 2.670 179.056 176.300 0.144 0.000 0.992 65 D CA 1.016 55.100 54.000 0.141 0.000 0.833 65 D CB -0.285 40.583 40.800 0.114 0.000 0.954 65 D HN 0.433 nan 8.370 nan 0.000 0.455 66 Q N -0.119 119.768 119.800 0.145 0.000 2.079 66 Q HA -0.040 4.303 4.340 0.004 0.000 0.200 66 Q C 2.543 178.598 176.000 0.093 0.000 0.974 66 Q CA 0.640 56.509 55.803 0.110 0.000 0.840 66 Q CB -0.068 28.731 28.738 0.101 0.000 0.898 66 Q HN 0.298 nan 8.270 nan 0.000 0.430 67 L N -0.178 121.114 121.223 0.115 0.000 2.046 67 L HA -0.189 4.153 4.340 0.004 0.000 0.208 67 L C 2.356 179.273 176.870 0.080 0.000 1.077 67 L CA 0.740 55.611 54.840 0.051 0.000 0.747 67 L CB -0.514 41.548 42.059 0.005 0.000 0.896 67 L HN 0.089 nan 8.230 nan 0.000 0.432 68 V N 0.240 120.282 119.914 0.213 0.000 2.287 68 V HA -0.320 3.803 4.120 0.004 0.000 0.248 68 V C 2.325 178.496 176.094 0.129 0.000 1.053 68 V CA 2.023 64.458 62.300 0.225 0.000 1.027 68 V CB -0.337 31.626 31.823 0.234 0.000 0.646 68 V HN 0.313 nan 8.190 nan 0.000 0.447 69 I N -0.620 120.010 120.570 0.100 0.000 2.179 69 I HA -0.260 3.912 4.170 0.004 0.000 0.242 69 I C 2.255 178.403 176.117 0.051 0.000 1.088 69 I CA 1.623 62.965 61.300 0.070 0.000 1.357 69 I CB -0.299 37.738 38.000 0.062 0.000 1.051 69 I HN 0.239 nan 8.210 nan 0.000 0.409 70 L N 0.017 121.263 121.223 0.039 0.000 2.275 70 L HA -0.169 4.174 4.340 0.004 0.000 0.215 70 L C 2.153 179.027 176.870 0.007 0.000 1.119 70 L CA 0.971 55.819 54.840 0.013 0.000 0.790 70 L CB -0.288 41.768 42.059 -0.006 0.000 0.919 70 L HN 0.302 nan 8.230 nan 0.000 0.443 71 L N -1.109 120.131 121.223 0.028 0.000 2.558 71 L HA 0.045 4.388 4.340 0.004 0.000 0.225 71 L C 1.206 178.119 176.870 0.071 0.000 1.128 71 L CA -0.026 54.842 54.840 0.047 0.000 0.868 71 L CB -0.189 41.936 42.059 0.109 0.000 1.006 71 L HN 0.135 nan 8.230 nan 0.000 0.454 72 R N 0.333 120.870 120.500 0.062 0.000 2.615 72 R HA -0.012 4.330 4.340 0.004 0.000 0.270 72 R C 1.239 177.561 176.300 0.037 0.000 1.081 72 R CA -0.128 56.007 56.100 0.058 0.000 1.154 72 R CB 0.666 30.998 30.300 0.054 0.000 1.063 72 R HN 0.049 nan 8.270 nan 0.000 0.519 73 E N 0.421 120.642 120.200 0.035 0.000 2.110 73 E HA -0.122 4.231 4.350 0.004 0.000 0.193 73 E C -0.375 176.234 176.600 0.016 0.000 0.988 73 E CA 1.102 57.516 56.400 0.022 0.000 0.804 73 E CB 0.333 30.047 29.700 0.023 0.000 0.745 73 E HN 0.434 nan 8.360 nan 0.000 0.458 74 T N 2.914 117.480 114.554 0.019 0.000 3.226 74 T HA 0.312 4.664 4.350 0.004 0.000 0.378 74 T C -2.606 172.106 174.700 0.019 0.000 1.380 74 T CA -1.229 60.880 62.100 0.016 0.000 1.396 74 T CB 1.545 70.421 68.868 0.015 0.000 1.044 74 T HN 0.032 nan 8.240 nan 0.000 0.586 75 P HA 0.164 nan 4.420 nan 0.000 0.268 75 P C -0.351 176.961 177.300 0.020 0.000 1.205 75 P CA -0.330 62.783 63.100 0.022 0.000 0.771 75 P CB 0.527 32.237 31.700 0.017 0.000 0.858 76 D N 1.908 122.323 120.400 0.025 0.000 2.380 76 D HA 0.148 4.790 4.640 0.004 0.000 0.230 76 D C 1.487 177.801 176.300 0.024 0.000 1.154 76 D CA -0.112 53.902 54.000 0.024 0.000 0.859 76 D CB 0.700 41.516 40.800 0.027 0.000 1.045 76 D HN 0.413 nan 8.370 nan 0.000 0.495 77 G N 3.310 112.121 108.800 0.019 0.000 2.418 77 G HA2 -0.270 3.692 3.960 0.004 0.000 0.217 77 G HA3 -0.270 3.692 3.960 0.004 0.000 0.217 77 G C 1.242 176.155 174.900 0.022 0.000 1.158 77 G CA 0.480 45.590 45.100 0.018 0.000 0.771 77 G HN 0.450 nan 8.290 nan 0.000 0.545 78 Q N 0.422 120.235 119.800 0.022 0.000 2.084 78 Q HA -0.035 4.308 4.340 0.004 0.000 0.202 78 Q C 3.022 179.041 176.000 0.031 0.000 0.978 78 Q CA 1.437 57.255 55.803 0.025 0.000 0.844 78 Q CB -0.628 28.123 28.738 0.022 0.000 0.898 78 Q HN 0.452 nan 8.270 nan 0.000 0.426 79 A N 0.801 123.640 122.820 0.033 0.000 1.902 79 A HA -0.169 4.153 4.320 0.004 0.000 0.217 79 A C 2.123 179.736 177.584 0.048 0.000 1.181 79 A CA 1.283 53.343 52.037 0.039 0.000 0.623 79 A CB -0.630 18.394 19.000 0.039 0.000 0.818 79 A HN 0.326 nan 8.150 nan 0.000 0.443 80 L N 0.100 121.350 121.223 0.045 0.000 2.017 80 L HA -0.145 4.197 4.340 0.004 0.000 0.208 80 L C 2.316 179.220 176.870 0.058 0.000 1.073 80 L CA 2.797 57.667 54.840 0.051 0.000 0.745 80 L CB -0.747 41.334 42.059 0.036 0.000 0.894 80 L HN 0.551 nan 8.230 nan 0.000 0.432 81 E N -0.143 120.086 120.200 0.047 0.000 2.058 81 E HA -0.297 4.056 4.350 0.004 0.000 0.194 81 E C 2.466 179.104 176.600 0.064 0.000 0.997 81 E CA 1.794 58.225 56.400 0.051 0.000 0.801 81 E CB -0.343 29.380 29.700 0.037 0.000 0.746 81 E HN 0.449 nan 8.360 nan 0.000 0.450 82 R N -0.254 120.280 120.500 0.057 0.000 2.081 82 R HA -0.108 4.234 4.340 0.004 0.000 0.235 82 R C 2.495 178.842 176.300 0.078 0.000 1.131 82 R CA 1.636 57.772 56.100 0.059 0.000 0.960 82 R CB -0.618 29.710 30.300 0.047 0.000 0.856 82 R HN 0.222 nan 8.270 nan 0.000 0.436 83 S N -0.015 115.738 115.700 0.088 0.000 2.383 83 S HA -0.145 4.327 4.470 0.004 0.000 0.227 83 S C 1.814 176.512 174.600 0.163 0.000 1.026 83 S CA 1.230 59.499 58.200 0.115 0.000 0.981 83 S CB -0.011 63.258 63.200 0.114 0.000 0.818 83 S HN 0.460 nan 8.310 nan 0.000 0.472 84 Q N 0.495 120.395 119.800 0.166 0.000 2.079 84 Q HA -0.042 4.301 4.340 0.004 0.000 0.200 84 Q C 1.986 178.119 176.000 0.221 0.000 0.974 84 Q CA 1.341 57.292 55.803 0.246 0.000 0.840 84 Q CB -0.233 28.627 28.738 0.202 0.000 0.898 84 Q HN 0.477 nan 8.270 nan 0.000 0.430 85 N N 1.023 119.810 118.700 0.145 0.000 2.120 85 N HA -0.151 4.592 4.740 0.004 0.000 0.188 85 N C 1.250 176.817 175.510 0.095 0.000 1.024 85 N CA 1.301 54.417 53.050 0.111 0.000 0.852 85 N CB -0.326 38.207 38.487 0.076 0.000 1.003 85 N HN 0.214 nan 8.380 nan 0.000 0.424 86 D N 0.096 120.551 120.400 0.092 0.000 2.123 86 D HA -0.131 4.511 4.640 0.004 0.000 0.196 86 D C 1.763 178.088 176.300 0.041 0.000 0.992 86 D CA 0.520 54.555 54.000 0.058 0.000 0.833 86 D CB -0.457 40.378 40.800 0.059 0.000 0.954 86 D HN 0.222 nan 8.370 nan 0.000 0.455 87 F N 1.307 121.207 119.950 -0.084 0.000 2.075 87 F HA -0.208 4.321 4.527 0.004 0.000 0.297 87 F C 2.485 178.130 175.800 -0.259 0.000 1.113 87 F CA 1.270 59.141 58.000 -0.215 0.000 1.218 87 F CB 0.083 38.852 39.000 -0.384 0.000 0.984 87 F HN -0.207 nan 8.300 nan 0.000 0.472 88 R N 0.821 121.380 120.500 0.099 0.000 2.105 88 R HA -0.178 4.165 4.340 0.004 0.000 0.239 88 R C 2.422 178.714 176.300 -0.012 0.000 1.135 88 R CA 1.813 57.949 56.100 0.059 0.000 0.967 88 R CB -0.651 29.728 30.300 0.131 0.000 0.861 88 R HN 0.361 nan 8.270 nan 0.000 0.442 89 R N -0.537 119.954 120.500 -0.015 0.000 2.066 89 R HA -0.070 4.273 4.340 0.004 0.000 0.232 89 R C 1.850 178.106 176.300 -0.073 0.000 1.131 89 R CA 1.693 57.777 56.100 -0.028 0.000 0.955 89 R CB -0.283 30.009 30.300 -0.012 0.000 0.851 89 R HN 0.161 nan 8.270 nan 0.000 0.432 90 V N 1.526 121.362 119.914 -0.129 0.000 2.343 90 V HA -0.232 3.891 4.120 0.004 0.000 0.247 90 V C 2.315 178.294 176.094 -0.192 0.000 1.051 90 V CA 1.507 63.706 62.300 -0.169 0.000 1.036 90 V CB -0.512 31.170 31.823 -0.235 0.000 0.654 90 V HN 0.344 nan 8.190 nan 0.000 0.451 91 L N 0.218 121.288 121.223 -0.256 0.000 1.989 91 L HA -0.143 4.200 4.340 0.004 0.000 0.211 91 L C 2.499 179.315 176.870 -0.091 0.000 1.071 91 L CA 2.005 56.724 54.840 -0.201 0.000 0.749 91 L CB -0.844 41.101 42.059 -0.189 0.000 0.890 91 L HN 0.273 nan 8.230 nan 0.000 0.431 92 E N -0.499 119.666 120.200 -0.058 0.000 2.106 92 E HA -0.201 4.152 4.350 0.004 0.000 0.192 92 E C 2.164 178.746 176.600 -0.029 0.000 0.984 92 E CA 1.037 57.421 56.400 -0.026 0.000 0.806 92 E CB -0.253 29.443 29.700 -0.006 0.000 0.750 92 E HN 0.673 nan 8.360 nan 0.000 0.458 93 Q N -0.147 119.630 119.800 -0.040 0.000 2.084 93 Q HA -0.106 4.237 4.340 0.004 0.000 0.202 93 Q C 2.257 178.236 176.000 -0.034 0.000 0.978 93 Q CA 1.445 57.228 55.803 -0.033 0.000 0.844 93 Q CB -0.345 28.370 28.738 -0.037 0.000 0.898 93 Q HN 0.314 nan 8.270 nan 0.000 0.426 94 G N 0.856 109.627 108.800 -0.049 0.000 2.421 94 G HA2 -0.278 3.685 3.960 0.004 0.000 0.216 94 G HA3 -0.278 3.685 3.960 0.004 0.000 0.216 94 G C 1.441 176.323 174.900 -0.031 0.000 1.171 94 G CA 0.643 45.717 45.100 -0.043 0.000 0.775 94 G HN 0.182 nan 8.290 nan 0.000 0.543 95 R N 0.258 120.740 120.500 -0.030 0.000 2.105 95 R HA 0.006 4.349 4.340 0.004 0.000 0.239 95 R C 2.824 179.114 176.300 -0.017 0.000 1.135 95 R CA 1.373 57.462 56.100 -0.018 0.000 0.967 95 R CB -0.215 30.078 30.300 -0.010 0.000 0.861 95 R HN 0.357 nan 8.270 nan 0.000 0.442 96 A N 0.033 122.843 122.820 -0.017 0.000 2.072 96 A HA -0.020 4.302 4.320 0.004 0.000 0.216 96 A C 1.325 178.898 177.584 -0.019 0.000 1.156 96 A CA 0.947 52.975 52.037 -0.015 0.000 0.701 96 A CB 0.003 18.996 19.000 -0.012 0.000 0.816 96 A HN 0.248 nan 8.150 nan 0.000 0.458 97 N N -0.444 118.244 118.700 -0.019 0.000 2.356 97 N HA 0.032 4.775 4.740 0.004 0.000 0.178 97 N C -0.126 175.365 175.510 -0.031 0.000 1.075 97 N CA 0.451 53.491 53.050 -0.018 0.000 0.889 97 N CB -0.031 38.452 38.487 -0.007 0.000 0.999 97 N HN 0.209 nan 8.380 nan 0.000 0.464 98 T N 0.566 115.099 114.554 -0.036 0.000 2.814 98 T HA 0.179 4.531 4.350 0.004 0.000 0.297 98 T C 1.610 176.256 174.700 -0.091 0.000 0.956 98 T CA -0.183 61.887 62.100 -0.050 0.000 1.123 98 T CB 1.956 70.808 68.868 -0.027 0.000 0.902 98 T HN -0.229 nan 8.240 nan 0.000 0.528 99 V N 1.831 121.644 119.914 -0.168 0.000 2.426 99 V HA 0.018 4.141 4.120 0.004 0.000 0.242 99 V C 1.293 177.294 176.094 -0.156 0.000 1.036 99 V CA 0.769 62.925 62.300 -0.241 0.000 1.044 99 V CB -0.106 31.377 31.823 -0.566 0.000 0.688 99 V HN 0.827 nan 8.190 nan 0.000 0.462 100 D N 0.415 120.745 120.400 -0.116 0.000 2.382 100 D HA 0.024 4.667 4.640 0.004 0.000 0.259 100 D C 1.230 177.523 176.300 -0.011 0.000 1.224 100 D CA 0.413 54.394 54.000 -0.032 0.000 0.894 100 D CB 1.694 42.530 40.800 0.060 0.000 1.127 100 D HN 0.145 nan 8.370 nan 0.000 0.487 101 S N 3.084 118.778 115.700 -0.009 0.000 2.383 101 S HA -0.195 4.277 4.470 0.004 0.000 0.229 101 S C 1.884 176.488 174.600 0.006 0.000 1.030 101 S CA 1.265 59.462 58.200 -0.005 0.000 1.002 101 S CB 0.001 63.199 63.200 -0.004 0.000 0.829 101 S HN 0.703 nan 8.310 nan 0.000 0.467 102 A N 1.383 124.213 122.820 0.016 0.000 1.930 102 A HA -0.085 4.238 4.320 0.004 0.000 0.217 102 A C 1.995 179.591 177.584 0.021 0.000 1.175 102 A CA 1.199 53.247 52.037 0.018 0.000 0.627 102 A CB -0.416 18.596 19.000 0.019 0.000 0.815 102 A HN 0.535 nan 8.150 nan 0.000 0.443 103 E N -0.331 119.887 120.200 0.030 0.000 2.106 103 E HA -0.200 4.153 4.350 0.004 0.000 0.192 103 E C 2.245 178.854 176.600 0.016 0.000 0.984 103 E CA 1.144 57.562 56.400 0.030 0.000 0.806 103 E CB -0.171 29.561 29.700 0.053 0.000 0.750 103 E HN 0.716 nan 8.360 nan 0.000 0.458 104 Q N 0.337 120.142 119.800 0.007 0.000 2.061 104 Q HA -0.176 4.167 4.340 0.004 0.000 0.204 104 Q C 2.291 178.297 176.000 0.010 0.000 0.984 104 Q CA 1.469 57.273 55.803 0.003 0.000 0.846 104 Q CB -0.210 28.525 28.738 -0.005 0.000 0.902 104 Q HN 0.240 nan 8.270 nan 0.000 0.421 105 A N 1.022 123.849 122.820 0.012 0.000 1.933 105 A HA -0.119 4.204 4.320 0.004 0.000 0.218 105 A C 2.290 179.888 177.584 0.022 0.000 1.175 105 A CA 1.555 53.602 52.037 0.016 0.000 0.628 105 A CB -0.741 18.268 19.000 0.014 0.000 0.814 105 A HN 0.408 nan 8.150 nan 0.000 0.444 106 A N -0.276 122.557 122.820 0.022 0.000 1.902 106 A HA -0.044 4.279 4.320 0.004 0.000 0.217 106 A C 2.150 179.754 177.584 0.033 0.000 1.181 106 A CA 1.516 53.569 52.037 0.027 0.000 0.623 106 A CB -0.580 18.434 19.000 0.023 0.000 0.818 106 A HN 0.467 nan 8.150 nan 0.000 0.443 107 L N -0.556 120.682 121.223 0.025 0.000 2.093 107 L HA -0.168 4.174 4.340 0.004 0.000 0.208 107 L C 2.006 178.901 176.870 0.041 0.000 1.085 107 L CA 1.213 56.068 54.840 0.024 0.000 0.755 107 L CB -0.537 41.524 42.059 0.004 0.000 0.904 107 L HN 0.285 nan 8.230 nan 0.000 0.435 108 D N 0.064 120.486 120.400 0.036 0.000 2.117 108 D HA -0.147 4.495 4.640 0.004 0.000 0.197 108 D C 2.138 178.473 176.300 0.058 0.000 0.987 108 D CA 1.532 55.558 54.000 0.044 0.000 0.829 108 D CB -0.345 40.474 40.800 0.032 0.000 0.961 108 D HN 0.339 nan 8.370 nan 0.000 0.460 109 G N 0.519 109.352 108.800 0.055 0.000 2.408 109 G HA2 -0.186 3.777 3.960 0.004 0.000 0.217 109 G HA3 -0.186 3.777 3.960 0.004 0.000 0.217 109 G C 1.866 176.820 174.900 0.090 0.000 1.150 109 G CA 0.612 45.749 45.100 0.062 0.000 0.776 109 G HN 0.230 nan 8.290 nan 0.000 0.542 110 V N 0.719 120.695 119.914 0.103 0.000 2.343 110 V HA -0.173 3.950 4.120 0.004 0.000 0.247 110 V C 2.788 179.011 176.094 0.216 0.000 1.051 110 V CA 2.167 64.562 62.300 0.159 0.000 1.036 110 V CB -0.455 31.457 31.823 0.147 0.000 0.654 110 V HN 0.437 nan 8.190 nan 0.000 0.451 111 R N 0.188 120.793 120.500 0.175 0.000 2.081 111 R HA -0.244 4.099 4.340 0.004 0.000 0.235 111 R C 2.107 178.519 176.300 0.187 0.000 1.131 111 R CA 2.397 58.620 56.100 0.205 0.000 0.960 111 R CB -0.484 29.896 30.300 0.134 0.000 0.856 111 R HN 0.613 nan 8.270 nan 0.000 0.436 112 D N -0.295 120.180 120.400 0.124 0.000 2.117 112 D HA -0.128 4.515 4.640 0.004 0.000 0.197 112 D C 1.745 178.096 176.300 0.086 0.000 0.987 112 D CA 1.720 55.772 54.000 0.088 0.000 0.829 112 D CB -0.035 40.803 40.800 0.062 0.000 0.961 112 D HN 0.398 nan 8.370 nan 0.000 0.460 113 A N -0.941 121.943 122.820 0.107 0.000 1.930 113 A HA -0.137 4.186 4.320 0.004 0.000 0.217 113 A C 2.133 179.766 177.584 0.082 0.000 1.175 113 A CA 1.252 53.343 52.037 0.089 0.000 0.627 113 A CB -1.110 17.951 19.000 0.101 0.000 0.815 113 A HN 0.517 nan 8.150 nan 0.000 0.443 114 Y N 0.550 120.854 120.300 0.007 0.000 2.200 114 Y HA -0.100 4.453 4.550 0.004 0.000 0.290 114 Y C 1.910 177.767 175.900 -0.071 0.000 1.137 114 Y CA 1.562 59.610 58.100 -0.085 0.000 1.163 114 Y CB -0.272 38.138 38.460 -0.083 0.000 0.988 114 Y HN 0.207 nan 8.280 nan 0.000 0.518 115 L N -0.040 121.167 121.223 -0.027 0.000 2.079 115 L HA -0.304 4.039 4.340 0.004 0.000 0.210 115 L C 2.420 179.184 176.870 -0.176 0.000 1.081 115 L CA 1.765 56.539 54.840 -0.110 0.000 0.752 115 L CB -0.619 41.443 42.059 0.004 0.000 0.896 115 L HN 0.351 nan 8.230 nan 0.000 0.433 116 Q N -0.400 119.332 119.800 -0.113 0.000 2.079 116 Q HA -0.219 4.124 4.340 0.004 0.000 0.200 116 Q C 2.294 178.239 176.000 -0.091 0.000 0.974 116 Q CA 1.271 57.018 55.803 -0.094 0.000 0.840 116 Q CB -0.210 28.527 28.738 -0.001 0.000 0.898 116 Q HN 0.403 nan 8.270 nan 0.000 0.430 117 L N 0.907 122.048 121.223 -0.137 0.000 2.012 117 L HA -0.255 4.088 4.340 0.004 0.000 0.210 117 L C 2.448 179.171 176.870 -0.245 0.000 1.073 117 L CA 1.722 56.475 54.840 -0.145 0.000 0.748 117 L CB -0.274 41.643 42.059 -0.235 0.000 0.891 117 L HN 0.217 nan 8.230 nan 0.000 0.431 118 Q N -0.699 118.810 119.800 -0.485 0.000 2.112 118 Q HA -0.270 4.072 4.340 0.004 0.000 0.206 118 Q C 2.181 178.038 176.000 -0.238 0.000 0.987 118 Q CA 1.847 57.398 55.803 -0.420 0.000 0.858 118 Q CB -0.312 28.121 28.738 -0.508 0.000 0.905 118 Q HN 0.747 nan 8.270 nan 0.000 0.420 119 A N -0.339 122.332 122.820 -0.249 0.000 2.019 119 A HA -0.180 4.142 4.320 0.004 0.000 0.219 119 A C 1.209 178.626 177.584 -0.278 0.000 1.164 119 A CA 1.463 53.340 52.037 -0.265 0.000 0.644 119 A CB -0.512 18.287 19.000 -0.335 0.000 0.805 119 A HN 0.443 nan 8.150 nan 0.000 0.449 120 H N -1.005 117.999 119.070 -0.110 0.000 2.553 120 H HA 0.034 4.593 4.556 0.004 0.000 0.265 120 H C 2.282 177.560 175.328 -0.084 0.000 0.964 120 H CA 0.942 56.938 56.048 -0.087 0.000 1.156 120 H CB 0.298 30.009 29.762 -0.085 0.000 1.411 120 H HN 0.659 nan 8.280 nan 0.000 0.558 121 T N -1.865 112.686 114.554 -0.005 0.000 2.857 121 T HA -0.037 4.316 4.350 0.004 0.000 0.266 121 T C -0.705 173.985 174.700 -0.018 0.000 1.048 121 T CA 0.250 62.336 62.100 -0.023 0.000 1.139 121 T CB -1.015 67.819 68.868 -0.057 0.000 0.874 121 T HN 0.167 nan 8.240 nan 0.000 0.455 122 P HA 0.056 nan 4.420 nan 0.000 0.216 122 P C 1.755 179.049 177.300 -0.010 0.000 1.150 122 P CA 1.467 64.556 63.100 -0.019 0.000 0.837 122 P CB -0.424 31.260 31.700 -0.026 0.000 0.786 123 A N -0.770 122.050 122.820 -0.001 0.000 2.076 123 A HA -0.135 4.187 4.320 0.004 0.000 0.220 123 A C 2.074 179.655 177.584 -0.006 0.000 1.160 123 A CA 1.241 53.280 52.037 0.003 0.000 0.653 123 A CB -1.299 17.715 19.000 0.024 0.000 0.801 123 A HN 0.125 nan 8.150 nan 0.000 0.455 124 L N -1.095 120.123 121.223 -0.008 0.000 2.307 124 L HA 0.083 4.425 4.340 0.004 0.000 0.211 124 L C 2.204 179.066 176.870 -0.014 0.000 1.099 124 L CA 0.568 55.398 54.840 -0.017 0.000 0.816 124 L CB -0.640 41.405 42.059 -0.023 0.000 0.952 124 L HN 0.394 nan 8.230 nan 0.000 0.455 125 L N -0.041 121.176 121.223 -0.009 0.000 2.265 125 L HA -0.163 4.179 4.340 0.004 0.000 0.215 125 L C 1.362 178.229 176.870 -0.005 0.000 1.117 125 L CA 1.148 55.985 54.840 -0.005 0.000 0.782 125 L CB -0.107 41.950 42.059 -0.003 0.000 0.914 125 L HN 0.329 nan 8.230 nan 0.000 0.441 126 E N -0.395 119.801 120.200 -0.008 0.000 2.496 126 E HA 0.295 4.648 4.350 0.004 0.000 0.200 126 E C 0.084 176.678 176.600 -0.011 0.000 1.016 126 E CA -0.252 56.143 56.400 -0.008 0.000 0.962 126 E CB 0.657 30.352 29.700 -0.008 0.000 1.071 126 E HN 0.262 nan 8.360 nan 0.000 0.457 127 A N 2.260 125.072 122.820 -0.014 0.000 2.332 127 A HA 0.531 4.853 4.320 0.004 0.000 0.300 127 A C -2.515 175.057 177.584 -0.021 0.000 1.153 127 A CA -1.441 50.584 52.037 -0.020 0.000 0.764 127 A CB 0.675 19.659 19.000 -0.026 0.000 1.174 127 A HN -0.066 nan 8.150 nan 0.000 0.467 131 D N 0.200 120.600 120.400 0.001 0.000 2.369 131 D HA 0.237 4.879 4.640 0.004 0.000 0.211 131 D C 0.262 176.572 176.300 0.018 0.000 1.077 131 D CA 1.016 55.020 54.000 0.006 0.000 0.842 131 D CB 0.185 40.986 40.800 0.001 0.000 0.947 131 D HN 0.759 nan 8.370 nan 0.000 0.509 132 N N -1.741 116.977 118.700 0.030 0.000 2.927 132 N HA 0.190 4.932 4.740 0.004 0.000 0.248 132 N C -0.882 174.664 175.510 0.060 0.000 1.443 132 N CA -0.715 52.359 53.050 0.040 0.000 0.870 132 N CB 1.127 39.639 38.487 0.041 0.000 1.444 132 N HN -0.403 nan 8.380 nan 0.000 0.519 133 D N -0.685 119.752 120.400 0.060 0.000 2.340 133 D HA 0.127 4.770 4.640 0.004 0.000 0.220 133 D C 1.712 178.067 176.300 0.092 0.000 1.039 133 D CA 0.501 54.546 54.000 0.074 0.000 0.866 133 D CB -0.346 40.487 40.800 0.056 0.000 0.913 133 D HN 0.736 nan 8.370 nan 0.000 0.523 134 G N 0.698 109.554 108.800 0.093 0.000 2.491 134 G HA2 -0.321 3.641 3.960 0.004 0.000 0.218 134 G HA3 -0.321 3.641 3.960 0.004 0.000 0.218 134 G C 1.430 176.401 174.900 0.118 0.000 1.180 134 G CA 0.326 45.481 45.100 0.092 0.000 0.774 134 G HN 0.301 nan 8.290 nan 0.000 0.562 135 F N 1.489 121.463 119.950 0.040 0.000 2.146 135 F HA -0.040 4.489 4.527 0.004 0.000 0.298 135 F C 2.994 178.852 175.800 0.097 0.000 1.096 135 F CA 1.735 59.768 58.000 0.055 0.000 1.275 135 F CB -0.324 38.691 39.000 0.025 0.000 1.008 135 F HN 0.208 nan 8.300 nan 0.000 0.480 136 S N -0.002 115.852 115.700 0.257 0.000 2.365 136 S HA -0.272 4.200 4.470 0.004 0.000 0.225 136 S C 1.958 176.629 174.600 0.118 0.000 1.039 136 S CA 2.017 60.338 58.200 0.201 0.000 1.033 136 S CB -0.513 62.789 63.200 0.170 0.000 0.887 136 S HN 0.617 nan 8.310 nan 0.000 0.447 137 E N 0.574 120.811 120.200 0.062 0.000 2.106 137 E HA -0.032 4.320 4.350 0.004 0.000 0.192 137 E C 2.422 179.002 176.600 -0.033 0.000 0.984 137 E CA 1.007 57.420 56.400 0.022 0.000 0.806 137 E CB -0.331 29.381 29.700 0.020 0.000 0.750 137 E HN 0.645 nan 8.360 nan 0.000 0.458 138 A N 0.924 123.696 122.820 -0.080 0.000 1.898 138 A HA -0.183 4.139 4.320 0.004 0.000 0.216 138 A C 1.994 179.469 177.584 -0.182 0.000 1.181 138 A CA 1.106 53.058 52.037 -0.140 0.000 0.620 138 A CB -0.718 18.174 19.000 -0.179 0.000 0.819 138 A HN 0.370 nan 8.150 nan 0.000 0.442 139 F N 1.485 121.188 119.950 -0.411 0.000 2.134 139 F HA -0.200 4.329 4.527 0.003 0.000 0.299 139 F C 1.948 177.660 175.800 -0.146 0.000 1.097 139 F CA 1.991 59.791 58.000 -0.334 0.000 1.264 139 F CB -0.367 38.410 39.000 -0.372 0.000 1.001 139 F HN 0.300 nan 8.300 nan 0.000 0.479 140 N N 0.668 119.263 118.700 -0.175 0.000 2.069 140 N HA -0.122 4.620 4.740 0.004 0.000 0.191 140 N C 2.157 177.523 175.510 -0.241 0.000 1.031 140 N CA 1.815 54.734 53.050 -0.218 0.000 0.852 140 N CB -1.087 37.383 38.487 -0.028 0.000 1.018 140 N HN 0.414 nan 8.380 nan 0.000 0.423 141 G N 0.619 109.317 108.800 -0.169 0.000 2.446 141 G HA2 -0.224 3.739 3.960 0.004 0.000 0.217 141 G HA3 -0.224 3.739 3.960 0.004 0.000 0.217 141 G C 1.525 176.324 174.900 -0.169 0.000 1.168 141 G CA 1.042 46.061 45.100 -0.136 0.000 0.771 141 G HN 0.385 nan 8.290 nan 0.000 0.551 142 L N 1.466 122.558 121.223 -0.218 0.000 2.044 142 L HA 0.042 4.385 4.340 0.004 0.000 0.205 142 L C 2.928 179.653 176.870 -0.242 0.000 1.075 142 L CA 2.298 57.020 54.840 -0.197 0.000 0.747 142 L CB -0.577 41.376 42.059 -0.176 0.000 0.903 142 L HN 0.371 nan 8.230 nan 0.000 0.435 143 R N -0.309 119.935 120.500 -0.427 0.000 2.092 143 R HA -0.101 4.242 4.340 0.004 0.000 0.231 143 R C 2.008 178.173 176.300 -0.226 0.000 1.119 143 R CA 1.921 57.784 56.100 -0.395 0.000 0.970 143 R CB -1.456 28.420 30.300 -0.708 0.000 0.864 143 R HN 0.421 nan 8.270 nan 0.000 0.440 144 L N 0.337 121.437 121.223 -0.206 0.000 2.046 144 L HA -0.062 4.281 4.340 0.004 0.000 0.208 144 L C 2.749 179.566 176.870 -0.088 0.000 1.077 144 L CA 1.723 56.491 54.840 -0.119 0.000 0.747 144 L CB -0.389 41.611 42.059 -0.098 0.000 0.896 144 L HN 0.230 nan 8.230 nan 0.000 0.432 145 R N -0.210 120.233 120.500 -0.094 0.000 2.115 145 R HA -0.093 4.250 4.340 0.004 0.000 0.230 145 R C 2.285 178.552 176.300 -0.056 0.000 1.111 145 R CA 0.974 57.035 56.100 -0.066 0.000 0.976 145 R CB -0.249 30.013 30.300 -0.063 0.000 0.870 145 R HN 0.327 nan 8.270 nan 0.000 0.445 146 L N 0.515 121.696 121.223 -0.069 0.000 2.056 146 L HA -0.195 4.148 4.340 0.004 0.000 0.207 146 L C 2.439 179.288 176.870 -0.035 0.000 1.078 146 L CA 1.407 56.218 54.840 -0.047 0.000 0.749 146 L CB -0.385 41.644 42.059 -0.051 0.000 0.901 146 L HN 0.228 nan 8.230 nan 0.000 0.433 147 Q N -0.167 119.607 119.800 -0.043 0.000 2.084 147 Q HA -0.219 4.124 4.340 0.004 0.000 0.202 147 Q C 1.784 177.772 176.000 -0.019 0.000 0.978 147 Q CA 1.632 57.419 55.803 -0.026 0.000 0.844 147 Q CB -0.091 28.629 28.738 -0.030 0.000 0.898 147 Q HN 0.453 nan 8.270 nan 0.000 0.426 148 D N 0.448 120.832 120.400 -0.026 0.000 2.144 148 D HA -0.123 4.519 4.640 0.004 0.000 0.200 148 D C 1.798 178.090 176.300 -0.014 0.000 0.978 148 D CA 0.545 54.533 54.000 -0.020 0.000 0.833 148 D CB -0.121 40.664 40.800 -0.025 0.000 0.961 148 D HN 0.099 nan 8.370 nan 0.000 0.470 149 L N 0.902 122.115 121.223 -0.016 0.000 2.017 149 L HA -0.214 4.129 4.340 0.004 0.000 0.208 149 L C 2.275 179.143 176.870 -0.002 0.000 1.073 149 L CA 1.810 56.644 54.840 -0.010 0.000 0.745 149 L CB -0.668 41.383 42.059 -0.012 0.000 0.894 149 L HN -0.105 nan 8.230 nan 0.000 0.432 150 Q N -0.616 119.183 119.800 -0.001 0.000 2.061 150 Q HA -0.268 4.075 4.340 0.004 0.000 0.204 150 Q C 2.307 178.315 176.000 0.013 0.000 0.984 150 Q CA 2.248 58.055 55.803 0.007 0.000 0.846 150 Q CB -0.289 28.453 28.738 0.007 0.000 0.902 150 Q HN 0.656 nan 8.270 nan 0.000 0.421 151 Q N -0.651 119.155 119.800 0.009 0.000 2.124 151 Q HA -0.168 4.174 4.340 0.004 0.000 0.202 151 Q C 2.040 178.048 176.000 0.013 0.000 0.977 151 Q CA 1.324 57.135 55.803 0.013 0.000 0.850 151 Q CB -0.155 28.585 28.738 0.004 0.000 0.901 151 Q HN 0.373 nan 8.270 nan 0.000 0.429 152 L N 0.340 121.567 121.223 0.006 0.000 2.056 152 L HA -0.078 4.264 4.340 0.004 0.000 0.207 152 L C 2.109 178.986 176.870 0.012 0.000 1.078 152 L CA 1.989 56.832 54.840 0.005 0.000 0.749 152 L CB -0.706 41.353 42.059 -0.001 0.000 0.901 152 L HN 0.090 nan 8.230 nan 0.000 0.433 153 A N -0.955 121.874 122.820 0.014 0.000 1.930 153 A HA -0.127 4.196 4.320 0.004 0.000 0.217 153 A C 2.129 179.734 177.584 0.035 0.000 1.175 153 A CA 1.549 53.597 52.037 0.019 0.000 0.627 153 A CB -0.791 18.218 19.000 0.015 0.000 0.815 153 A HN 0.392 nan 8.150 nan 0.000 0.443 154 L N -0.188 121.062 121.223 0.046 0.000 2.012 154 L HA -0.156 4.186 4.340 0.004 0.000 0.210 154 L C 2.972 179.896 176.870 0.090 0.000 1.073 154 L CA 1.962 56.853 54.840 0.085 0.000 0.748 154 L CB -1.309 40.806 42.059 0.094 0.000 0.891 154 L HN 0.417 nan 8.230 nan 0.000 0.431 155 A N -0.721 122.125 122.820 0.044 0.000 1.948 155 A HA -0.167 4.156 4.320 0.004 0.000 0.220 155 A C 2.403 179.999 177.584 0.021 0.000 1.177 155 A CA 1.765 53.811 52.037 0.015 0.000 0.636 155 A CB -1.320 17.678 19.000 -0.003 0.000 0.815 155 A HN 0.476 nan 8.150 nan 0.000 0.449 156 G N -0.139 108.677 108.800 0.027 0.000 2.422 156 G HA2 -0.169 3.794 3.960 0.004 0.000 0.218 156 G HA3 -0.169 3.794 3.960 0.004 0.000 0.218 156 G C 1.471 176.394 174.900 0.039 0.000 1.146 156 G CA 1.182 46.297 45.100 0.025 0.000 0.769 156 G HN 0.523 nan 8.290 nan 0.000 0.547 157 I N 0.357 120.966 120.570 0.065 0.000 2.500 157 I HA -0.049 4.124 4.170 0.004 0.000 0.252 157 I C 2.892 179.088 176.117 0.130 0.000 1.142 157 I CA 0.921 62.273 61.300 0.088 0.000 1.451 157 I CB -0.052 38.005 38.000 0.094 0.000 1.093 157 I HN 0.225 nan 8.210 nan 0.000 0.430 158 S N 0.530 116.315 115.700 0.142 0.000 2.371 158 S HA -0.149 4.324 4.470 0.004 0.000 0.224 158 S C 1.914 176.515 174.600 0.002 0.000 1.029 158 S CA 1.194 59.438 58.200 0.074 0.000 0.978 158 S CB -0.158 62.953 63.200 -0.149 0.000 0.833 158 S HN 0.348 nan 8.310 nan 0.000 0.466 159 E N 0.584 120.782 120.200 -0.003 0.000 2.409 159 E HA 0.082 4.434 4.350 0.004 0.000 0.198 159 E C 0.613 177.216 176.600 0.005 0.000 1.024 159 E CA 0.592 56.986 56.400 -0.010 0.000 0.861 159 E CB 0.147 29.841 29.700 -0.011 0.000 0.788 159 E HN 0.544 nan 8.360 nan 0.000 0.521 160 A N 0.000 122.834 122.820 0.023 0.000 2.254 160 A HA 0.000 4.323 4.320 0.004 0.000 0.244 160 A CA 0.000 52.052 52.037 0.024 0.000 0.836 160 A CB 0.000 19.012 19.000 0.021 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486