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 1z9o_1_F DATA FIRST_RESID 5 DATA SEQUENCE EQILVLDPPS DLKFKGPFTD VVTTNLKLQN PSDRKVCFKV KTTAPRRYCV DATA SEQUENCE RPNSGVIDPG SIVTVSVMLQ PFDYDPNEKS KHKFMVQTIF APPXXSDMEA DATA SEQUENCE VWKEAKPDEL MDSKLRCVFE M VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.604 176.600 0.007 0.000 1.382 5 E CA 0.000 56.413 56.400 0.021 0.000 0.976 5 E CB 0.000 29.716 29.700 0.027 0.000 0.812 6 Q N 2.076 121.874 119.800 -0.002 0.000 2.263 6 Q HA 0.030 4.370 4.340 -0.000 0.000 0.289 6 Q C 0.135 176.125 176.000 -0.017 0.000 1.061 6 Q CA 0.395 56.186 55.803 -0.019 0.000 0.927 6 Q CB 0.670 29.401 28.738 -0.012 0.000 1.154 6 Q HN 0.711 nan 8.270 nan 0.000 0.378 7 I N 4.313 124.853 120.570 -0.050 0.000 2.480 7 I HA 0.100 4.270 4.170 -0.000 0.000 0.251 7 I C 0.118 176.233 176.117 -0.002 0.000 1.124 7 I CA 0.652 61.943 61.300 -0.015 0.000 1.444 7 I CB 0.218 38.177 38.000 -0.069 0.000 1.098 7 I HN 0.669 nan 8.210 nan 0.000 0.428 8 L N 0.870 122.077 121.223 -0.027 0.000 2.452 8 L HA 0.215 4.555 4.340 -0.000 0.000 0.267 8 L C -0.345 176.512 176.870 -0.022 0.000 1.188 8 L CA -0.531 54.295 54.840 -0.022 0.000 0.821 8 L CB 0.728 42.762 42.059 -0.042 0.000 1.102 8 L HN -0.259 nan 8.230 nan 0.000 0.470 9 V N 3.500 123.399 119.914 -0.025 0.000 2.394 9 V HA 0.305 4.425 4.120 -0.000 0.000 0.282 9 V C -0.134 175.931 176.094 -0.048 0.000 1.031 9 V CA -0.575 61.709 62.300 -0.028 0.000 0.881 9 V CB 1.513 33.326 31.823 -0.018 0.000 0.982 9 V HN 0.333 nan 8.190 nan 0.000 0.451 10 L N 4.408 125.601 121.223 -0.050 0.000 2.296 10 L HA 0.585 4.925 4.340 -0.000 0.000 0.286 10 L C -0.252 176.582 176.870 -0.060 0.000 1.023 10 L CA 0.023 54.823 54.840 -0.067 0.000 0.812 10 L CB 1.413 43.433 42.059 -0.065 0.000 1.223 10 L HN 0.588 nan 8.230 nan 0.000 0.421 11 D N 4.980 125.338 120.400 -0.070 0.000 2.440 11 D HA 0.412 5.052 4.640 -0.000 0.000 0.239 11 D C -2.634 173.615 176.300 -0.084 0.000 1.084 11 D CA -1.823 52.138 54.000 -0.066 0.000 0.843 11 D CB 2.089 42.856 40.800 -0.056 0.000 1.097 11 D HN 0.137 nan 8.370 nan 0.000 0.531 12 P HA 0.238 nan 4.420 nan 0.000 0.274 12 P C -2.143 175.123 177.300 -0.056 0.000 1.231 12 P CA -1.262 61.799 63.100 -0.065 0.000 0.790 12 P CB 0.669 32.328 31.700 -0.069 0.000 0.951 13 P HA -0.064 nan 4.420 nan 0.000 0.225 13 P C 0.838 178.126 177.300 -0.021 0.000 1.156 13 P CA 1.146 64.228 63.100 -0.030 0.000 0.787 13 P CB 0.150 31.838 31.700 -0.020 0.000 0.802 14 S N -4.286 111.404 115.700 -0.016 0.000 2.348 14 S HA 0.146 4.616 4.470 -0.000 0.000 0.276 14 S C -0.032 174.574 174.600 0.010 0.000 1.027 14 S CA -0.439 57.761 58.200 -0.000 0.000 1.386 14 S CB 0.046 63.248 63.200 0.003 0.000 1.122 14 S HN -0.156 nan 8.310 nan 0.000 0.573 15 D N 1.353 121.754 120.400 0.002 0.000 2.787 15 D HA 0.472 5.112 4.640 -0.000 0.000 0.246 15 D C -1.355 174.943 176.300 -0.004 0.000 1.150 15 D CA -0.231 53.781 54.000 0.020 0.000 0.864 15 D CB 2.215 43.030 40.800 0.025 0.000 1.481 15 D HN 0.248 nan 8.370 nan 0.000 0.509 16 L N 2.249 123.486 121.223 0.022 0.000 2.280 16 L HA 0.353 4.693 4.340 -0.000 0.000 0.287 16 L C 0.339 177.194 176.870 -0.024 0.000 1.023 16 L CA -0.507 54.288 54.840 -0.075 0.000 0.819 16 L CB 1.168 43.169 42.059 -0.097 0.000 1.212 16 L HN -0.006 nan 8.230 nan 0.000 0.420 17 K N 3.812 124.115 120.400 -0.161 0.000 2.185 17 K HA 0.526 4.846 4.320 -0.000 0.000 0.269 17 K C -1.305 175.156 176.600 -0.232 0.000 0.987 17 K CA -0.439 55.837 56.287 -0.018 0.000 0.865 17 K CB 1.554 34.056 32.500 0.003 0.000 1.090 17 K HN 0.222 nan 8.250 nan 0.000 0.450 18 F N 2.172 122.290 119.950 0.280 0.000 2.427 18 F HA 0.262 4.789 4.527 -0.000 0.000 0.348 18 F C 0.257 176.211 175.800 0.256 0.000 1.125 18 F CA -1.038 57.131 58.000 0.281 0.000 0.989 18 F CB 1.413 40.640 39.000 0.378 0.000 1.165 18 F HN 0.189 nan 8.300 nan 0.000 0.442 19 K N 2.641 123.152 120.400 0.186 0.000 2.262 19 K HA 0.535 4.854 4.320 -0.000 0.000 0.282 19 K C 0.358 176.706 176.600 -0.420 0.000 1.066 19 K CA -0.139 56.132 56.287 -0.028 0.000 0.901 19 K CB 0.643 33.112 32.500 -0.051 0.000 1.089 19 K HN 0.724 nan 8.250 nan 0.000 0.476 20 G N 4.426 112.711 108.800 -0.858 0.000 2.653 20 G HA2 0.229 4.189 3.960 -0.000 0.000 0.265 20 G HA3 0.229 4.189 3.960 -0.000 0.000 0.265 20 G C -1.970 172.513 174.900 -0.694 0.000 1.237 20 G CA -1.019 43.126 45.100 -1.591 0.000 0.946 20 G HN 0.633 nan 8.290 nan 0.000 0.522 21 P HA 0.181 nan 4.420 nan 0.000 0.271 21 P C -0.797 175.986 177.300 -0.861 0.000 1.244 21 P CA -0.052 62.681 63.100 -0.612 0.000 0.793 21 P CB 0.492 32.028 31.700 -0.273 0.000 0.984 22 F N -1.634 118.154 119.950 -0.269 0.000 2.814 22 F HA 0.122 4.649 4.527 -0.000 0.000 0.326 22 F C 1.820 177.464 175.800 -0.260 0.000 1.159 22 F CA -0.150 57.655 58.000 -0.325 0.000 1.234 22 F CB -0.605 37.972 39.000 -0.704 0.000 1.016 22 F HN 0.181 nan 8.300 nan 0.000 0.510 23 T N -4.016 110.503 114.554 -0.059 0.000 3.067 23 T HA 0.011 4.361 4.350 -0.000 0.000 0.261 23 T C 0.511 175.203 174.700 -0.013 0.000 1.110 23 T CA 0.594 62.672 62.100 -0.037 0.000 1.113 23 T CB 0.384 69.225 68.868 -0.045 0.000 0.917 23 T HN 0.047 nan 8.240 nan 0.000 0.499 24 D N 0.206 120.595 120.400 -0.018 0.000 2.497 24 D HA 0.425 5.065 4.640 -0.000 0.000 0.243 24 D C -0.550 175.777 176.300 0.045 0.000 1.039 24 D CA -0.935 53.069 54.000 0.007 0.000 1.052 24 D CB 2.449 43.240 40.800 -0.016 0.000 1.344 24 D HN -0.069 nan 8.370 nan 0.000 0.553 25 V N 1.187 121.133 119.914 0.055 0.000 2.599 25 V HA 0.134 4.254 4.120 -0.000 0.000 0.300 25 V C 0.144 176.292 176.094 0.089 0.000 1.034 25 V CA -0.008 62.344 62.300 0.085 0.000 1.115 25 V CB 1.018 32.885 31.823 0.073 0.000 0.934 25 V HN 0.252 nan 8.190 nan 0.000 0.485 26 V N 4.689 124.696 119.914 0.155 0.000 2.409 26 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 26 V C 0.167 176.432 176.094 0.286 0.000 1.020 26 V CA -0.405 62.006 62.300 0.185 0.000 0.848 26 V CB 2.043 34.010 31.823 0.239 0.000 0.990 26 V HN 0.967 nan 8.190 nan 0.000 0.430 27 T N 3.418 118.086 114.554 0.189 0.000 2.824 27 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 27 T C -0.066 174.667 174.700 0.056 0.000 0.995 27 T CA -0.398 61.803 62.100 0.169 0.000 1.009 27 T CB 1.582 70.504 68.868 0.089 0.000 0.955 27 T HN 0.695 nan 8.240 nan 0.000 0.452 28 T N 3.232 117.762 114.554 -0.041 0.000 2.893 28 T HA 0.476 4.826 4.350 -0.000 0.000 0.291 28 T C -0.386 174.207 174.700 -0.178 0.000 1.028 28 T CA -0.975 60.974 62.100 -0.250 0.000 0.995 28 T CB 1.119 69.575 68.868 -0.687 0.000 1.051 28 T HN 0.388 nan 8.240 nan 0.000 0.470 29 N N 1.761 120.362 118.700 -0.166 0.000 2.430 29 N HA 0.512 5.252 4.740 -0.000 0.000 0.292 29 N C -1.312 174.105 175.510 -0.155 0.000 1.051 29 N CA -0.621 52.352 53.050 -0.128 0.000 0.917 29 N CB 1.894 40.328 38.487 -0.090 0.000 1.164 29 N HN 0.394 nan 8.380 nan 0.000 0.484 30 L N 2.068 123.200 121.223 -0.152 0.000 2.316 30 L HA 0.382 4.722 4.340 -0.000 0.000 0.280 30 L C -0.292 176.490 176.870 -0.147 0.000 1.006 30 L CA -0.438 54.305 54.840 -0.162 0.000 0.836 30 L CB 0.589 42.529 42.059 -0.198 0.000 1.221 30 L HN 0.274 nan 8.230 nan 0.000 0.418 31 K N 6.154 126.478 120.400 -0.126 0.000 2.258 31 K HA 0.474 4.794 4.320 -0.000 0.000 0.284 31 K C -1.151 175.366 176.600 -0.137 0.000 1.051 31 K CA -0.294 55.924 56.287 -0.115 0.000 0.923 31 K CB 0.866 33.316 32.500 -0.083 0.000 1.046 31 K HN 0.594 nan 8.250 nan 0.000 0.474 32 L N 3.955 125.076 121.223 -0.169 0.000 2.318 32 L HA 0.284 4.624 4.340 -0.000 0.000 0.277 32 L C -0.180 176.617 176.870 -0.121 0.000 1.008 32 L CA -0.582 54.143 54.840 -0.192 0.000 0.846 32 L CB 1.385 43.222 42.059 -0.370 0.000 1.220 32 L HN 0.561 nan 8.230 nan 0.000 0.423 33 Q N 3.470 123.223 119.800 -0.077 0.000 2.307 33 Q HA 0.220 4.560 4.340 -0.000 0.000 0.262 33 Q C -0.939 175.050 176.000 -0.019 0.000 0.961 33 Q CA -0.638 55.141 55.803 -0.039 0.000 0.882 33 Q CB 1.982 30.702 28.738 -0.029 0.000 1.264 33 Q HN 0.494 nan 8.270 nan 0.000 0.446 34 N N 6.184 124.887 118.700 0.005 0.000 2.645 34 N HA 0.195 4.935 4.740 -0.000 0.000 0.233 34 N C -1.960 173.574 175.510 0.040 0.000 1.058 34 N CA -2.060 51.011 53.050 0.035 0.000 0.942 34 N CB 1.153 39.675 38.487 0.059 0.000 1.210 34 N HN 0.468 nan 8.380 nan 0.000 0.512 35 P HA -0.041 nan 4.420 nan 0.000 0.237 35 P C 0.309 177.638 177.300 0.050 0.000 1.178 35 P CA 0.373 63.494 63.100 0.036 0.000 0.766 35 P CB 0.173 31.891 31.700 0.029 0.000 0.876 36 S N 1.103 116.850 115.700 0.078 0.000 2.652 36 S HA 0.156 4.626 4.470 -0.000 0.000 0.267 36 S C 0.776 175.414 174.600 0.064 0.000 1.201 36 S CA -0.252 58.004 58.200 0.093 0.000 0.996 36 S CB 0.303 63.618 63.200 0.191 0.000 1.054 36 S HN -0.028 nan 8.310 nan 0.000 0.561 37 D N -0.884 119.537 120.400 0.036 0.000 2.358 37 D HA 0.205 4.845 4.640 -0.000 0.000 0.224 37 D C 0.226 176.527 176.300 0.003 0.000 1.123 37 D CA -0.214 53.791 54.000 0.009 0.000 0.833 37 D CB -0.268 40.523 40.800 -0.015 0.000 0.946 37 D HN 0.443 nan 8.370 nan 0.000 0.505 38 R N -0.261 120.264 120.500 0.042 0.000 2.725 38 R HA 0.416 4.756 4.340 -0.000 0.000 0.277 38 R C -0.525 175.858 176.300 0.138 0.000 0.987 38 R CA -0.894 55.235 56.100 0.049 0.000 0.901 38 R CB 2.115 32.393 30.300 -0.037 0.000 1.207 38 R HN -0.154 nan 8.270 nan 0.000 0.463 39 K N 0.906 121.373 120.400 0.113 0.000 2.355 39 K HA 0.254 4.574 4.320 -0.000 0.000 0.270 39 K C -0.629 176.079 176.600 0.180 0.000 1.003 39 K CA -0.043 56.315 56.287 0.118 0.000 0.957 39 K CB 0.900 33.443 32.500 0.071 0.000 0.939 39 K HN 0.149 nan 8.250 nan 0.000 0.482 40 V N 3.242 123.242 119.914 0.143 0.000 2.487 40 V HA 0.198 4.318 4.120 -0.000 0.000 0.298 40 V C -0.377 175.789 176.094 0.120 0.000 1.028 40 V CA -1.016 61.346 62.300 0.104 0.000 0.860 40 V CB 1.531 33.396 31.823 0.070 0.000 0.991 40 V HN 0.900 nan 8.190 nan 0.000 0.427 41 C N 5.642 124.973 119.300 0.053 0.000 2.405 41 C HA 0.804 5.264 4.460 -0.000 0.000 0.365 41 C C -0.077 175.091 174.990 0.298 0.000 1.233 41 C CA -0.660 58.400 59.018 0.070 0.000 2.230 41 C CB -0.046 27.583 27.740 -0.184 0.000 2.443 41 C HN 0.835 nan 8.230 nan 0.000 0.556 42 F N 0.911 121.040 119.950 0.297 0.000 2.599 42 F HA 0.832 5.359 4.527 -0.000 0.000 0.311 42 F C -0.805 175.157 175.800 0.269 0.000 1.076 42 F CA -1.149 57.028 58.000 0.294 0.000 0.937 42 F CB 1.384 40.459 39.000 0.125 0.000 1.282 42 F HN 0.574 nan 8.300 nan 0.000 0.460 43 K N 2.320 122.837 120.400 0.194 0.000 2.525 43 K HA 0.724 5.044 4.320 -0.000 0.000 0.254 43 K C -2.443 174.197 176.600 0.066 0.000 0.934 43 K CA -0.758 55.481 56.287 -0.080 0.000 0.802 43 K CB 2.530 34.660 32.500 -0.617 0.000 1.295 43 K HN 0.719 nan 8.250 nan 0.000 0.433 44 V N 3.734 123.709 119.914 0.103 0.000 2.435 44 V HA 0.493 4.613 4.120 -0.000 0.000 0.290 44 V C -0.539 175.571 176.094 0.028 0.000 1.030 44 V CA -0.651 61.728 62.300 0.132 0.000 0.881 44 V CB 1.327 33.285 31.823 0.226 0.000 0.983 44 V HN 0.786 nan 8.190 nan 0.000 0.445 45 K N 1.870 122.271 120.400 0.001 0.000 2.395 45 K HA 0.819 5.139 4.320 -0.000 0.000 0.247 45 K C -0.833 175.611 176.600 -0.261 0.000 0.973 45 K CA -0.750 55.473 56.287 -0.107 0.000 0.828 45 K CB 2.452 34.879 32.500 -0.122 0.000 1.272 45 K HN 0.659 nan 8.250 nan 0.000 0.439 46 T N -0.639 113.682 114.554 -0.389 0.000 2.923 46 T HA 0.159 4.509 4.350 -0.000 0.000 0.311 46 T C 0.673 175.145 174.700 -0.381 0.000 1.183 46 T CA -0.496 61.215 62.100 -0.648 0.000 1.020 46 T CB 1.428 69.552 68.868 -1.240 0.000 1.165 46 T HN 0.741 nan 8.240 nan 0.000 0.482 47 T N 0.634 114.983 114.554 -0.342 0.000 3.055 47 T HA 0.315 4.665 4.350 -0.000 0.000 0.265 47 T C 0.910 175.487 174.700 -0.205 0.000 1.111 47 T CA 0.583 62.562 62.100 -0.202 0.000 1.118 47 T CB 0.029 68.829 68.868 -0.113 0.000 0.909 47 T HN 0.774 nan 8.240 nan 0.000 0.501 48 A N 2.264 124.906 122.820 -0.296 0.000 3.297 48 A HA 0.588 4.908 4.320 -0.000 0.000 0.304 48 A C -1.470 176.016 177.584 -0.164 0.000 0.963 48 A CA -1.278 50.584 52.037 -0.291 0.000 0.935 48 A CB 0.776 19.369 19.000 -0.678 0.000 1.093 48 A HN 0.187 nan 8.150 nan 0.000 0.480 49 P HA -0.208 nan 4.420 nan 0.000 0.218 49 P C 1.195 178.472 177.300 -0.038 0.000 1.148 49 P CA 1.128 64.184 63.100 -0.073 0.000 0.822 49 P CB 0.116 31.767 31.700 -0.081 0.000 0.784 50 R N -0.662 119.794 120.500 -0.073 0.000 2.235 50 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 50 R C 2.213 178.444 176.300 -0.115 0.000 1.059 50 R CA 0.541 56.597 56.100 -0.072 0.000 0.997 50 R CB -0.193 30.064 30.300 -0.071 0.000 0.884 50 R HN 0.138 nan 8.270 nan 0.000 0.462 51 R N -0.477 119.905 120.500 -0.197 0.000 2.300 51 R HA 0.134 4.474 4.340 -0.000 0.000 0.199 51 R C -0.258 175.676 176.300 -0.609 0.000 0.920 51 R CA 0.532 56.369 56.100 -0.438 0.000 1.046 51 R CB 0.465 30.371 30.300 -0.658 0.000 0.984 51 R HN 0.132 nan 8.270 nan 0.000 0.493 52 Y N -2.037 118.235 120.300 -0.047 0.000 2.581 52 Y HA 0.330 4.880 4.550 -0.000 0.000 0.345 52 Y C -0.468 175.472 175.900 0.067 0.000 1.036 52 Y CA -1.092 57.038 58.100 0.051 0.000 1.042 52 Y CB 1.730 40.304 38.460 0.190 0.000 1.289 52 Y HN -0.217 nan 8.280 nan 0.000 0.471 53 C N 2.409 121.882 119.300 0.288 0.000 2.441 53 C HA 0.899 5.359 4.460 -0.000 0.000 0.318 53 C C -1.275 173.849 174.990 0.223 0.000 1.222 53 C CA -0.484 58.652 59.018 0.197 0.000 1.474 53 C CB -0.165 27.654 27.740 0.132 0.000 2.125 53 C HN 0.593 nan 8.230 nan 0.000 0.479 54 V N 7.039 127.067 119.914 0.189 0.000 2.444 54 V HA 0.636 4.756 4.120 -0.000 0.000 0.294 54 V C -0.292 175.881 176.094 0.133 0.000 1.022 54 V CA -0.492 61.912 62.300 0.173 0.000 0.850 54 V CB 1.589 33.543 31.823 0.218 0.000 0.992 54 V HN 0.848 nan 8.190 nan 0.000 0.426 55 R N 5.407 125.975 120.500 0.114 0.000 2.502 55 R HA 0.462 4.802 4.340 -0.000 0.000 0.298 55 R C -2.901 173.465 176.300 0.109 0.000 1.018 55 R CA -1.562 54.600 56.100 0.103 0.000 0.899 55 R CB 2.956 33.306 30.300 0.083 0.000 1.181 55 R HN 0.459 nan 8.270 nan 0.000 0.444 56 P HA 0.050 nan 4.420 nan 0.000 0.277 56 P C -0.454 176.973 177.300 0.212 0.000 1.240 56 P CA -0.425 62.775 63.100 0.166 0.000 0.798 56 P CB 0.878 32.696 31.700 0.197 0.000 0.979 57 N N -0.113 118.668 118.700 0.135 0.000 2.398 57 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 57 N C -0.022 175.535 175.510 0.077 0.000 1.122 57 N CA -0.054 53.076 53.050 0.133 0.000 0.866 57 N CB -0.271 38.262 38.487 0.077 0.000 0.970 57 N HN 0.454 nan 8.380 nan 0.000 0.462 58 S N -3.397 112.268 115.700 -0.058 0.000 2.587 58 S HA 0.821 5.291 4.470 -0.000 0.000 0.269 58 S C -0.397 173.699 174.600 -0.841 0.000 1.154 58 S CA -0.267 57.646 58.200 -0.478 0.000 0.824 58 S CB 1.757 64.828 63.200 -0.214 0.000 1.118 58 S HN 0.635 nan 8.310 nan 0.000 0.462 59 G N -0.321 107.671 108.800 -1.348 0.000 2.336 59 G HA2 0.507 4.467 3.960 -0.000 0.000 0.286 59 G HA3 0.507 4.467 3.960 -0.000 0.000 0.286 59 G C -2.081 172.563 174.900 -0.427 0.000 1.269 59 G CA 0.102 44.810 45.100 -0.654 0.000 0.873 59 G HN 1.537 nan 8.290 nan 0.000 0.494 60 V N 0.386 120.287 119.914 -0.022 0.000 2.789 60 V HA 0.653 4.773 4.120 -0.000 0.000 0.311 60 V C -0.598 175.618 176.094 0.203 0.000 1.073 60 V CA -0.559 61.801 62.300 0.099 0.000 0.921 60 V CB 1.780 33.622 31.823 0.033 0.000 1.009 60 V HN 0.670 nan 8.190 nan 0.000 0.426 61 I N 2.675 123.374 120.570 0.216 0.000 2.410 61 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 61 I C -0.549 175.634 176.117 0.111 0.000 1.009 61 I CA -0.642 60.758 61.300 0.167 0.000 1.111 61 I CB 1.640 39.736 38.000 0.160 0.000 1.262 61 I HN 0.472 nan 8.210 nan 0.000 0.443 62 D N 8.191 128.641 120.400 0.084 0.000 2.400 62 D HA 0.123 4.763 4.640 -0.000 0.000 0.238 62 D C -2.229 174.108 176.300 0.062 0.000 1.157 62 D CA -0.970 53.068 54.000 0.064 0.000 0.889 62 D CB 0.451 41.280 40.800 0.048 0.000 1.199 62 D HN 0.222 nan 8.370 nan 0.000 0.436 63 P HA 0.065 nan 4.420 nan 0.000 0.265 63 P C 0.860 178.184 177.300 0.040 0.000 1.193 63 P CA 0.339 63.471 63.100 0.054 0.000 0.765 63 P CB 0.603 32.328 31.700 0.042 0.000 0.823 64 G N 1.609 110.432 108.800 0.039 0.000 2.205 64 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 64 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 64 G C 0.390 175.304 174.900 0.023 0.000 0.980 64 G CA 0.302 45.418 45.100 0.027 0.000 0.632 64 G HN 0.613 nan 8.290 nan 0.000 0.533 65 S N -0.682 115.035 115.700 0.029 0.000 2.745 65 S HA 0.819 5.289 4.470 -0.000 0.000 0.292 65 S C -0.224 174.386 174.600 0.015 0.000 1.133 65 S CA -0.023 58.192 58.200 0.025 0.000 0.998 65 S CB 2.126 65.347 63.200 0.036 0.000 1.087 65 S HN 1.000 nan 8.310 nan 0.000 0.551 66 I N 1.416 121.991 120.570 0.008 0.000 2.569 66 I HA 0.632 4.802 4.170 -0.000 0.000 0.290 66 I C -1.465 174.644 176.117 -0.012 0.000 1.088 66 I CA -0.756 60.536 61.300 -0.013 0.000 1.047 66 I CB 1.530 39.518 38.000 -0.020 0.000 1.237 66 I HN 0.466 nan 8.210 nan 0.000 0.421 67 V N 2.667 122.555 119.914 -0.043 0.000 2.540 67 V HA 0.679 4.799 4.120 -0.000 0.000 0.302 67 V C -0.441 175.598 176.094 -0.091 0.000 1.035 67 V CA -0.172 62.105 62.300 -0.039 0.000 0.873 67 V CB 1.459 33.280 31.823 -0.004 0.000 0.992 67 V HN 0.733 nan 8.190 nan 0.000 0.428 68 T N 4.615 119.137 114.554 -0.053 0.000 2.758 68 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 68 T C -0.169 174.500 174.700 -0.052 0.000 0.981 68 T CA -0.246 61.813 62.100 -0.068 0.000 0.965 68 T CB 1.319 70.158 68.868 -0.047 0.000 0.927 68 T HN 0.708 nan 8.240 nan 0.000 0.448 69 V N 3.404 123.267 119.914 -0.085 0.000 2.465 69 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 69 V C 0.565 176.635 176.094 -0.039 0.000 1.045 69 V CA -0.568 61.705 62.300 -0.045 0.000 0.938 69 V CB 1.713 33.486 31.823 -0.083 0.000 0.986 69 V HN 0.896 nan 8.190 nan 0.000 0.467 70 S N 4.388 120.092 115.700 0.007 0.000 2.452 70 S HA 0.536 5.006 4.470 -0.000 0.000 0.284 70 S C -0.599 174.028 174.600 0.044 0.000 1.171 70 S CA -0.496 57.714 58.200 0.017 0.000 1.064 70 S CB 0.789 64.012 63.200 0.038 0.000 0.967 70 S HN 0.494 nan 8.310 nan 0.000 0.484 71 V N 7.391 127.332 119.914 0.046 0.000 2.350 71 V HA 0.425 4.545 4.120 -0.000 0.000 0.285 71 V C -0.317 175.970 176.094 0.320 0.000 1.014 71 V CA -0.421 61.952 62.300 0.121 0.000 0.831 71 V CB 1.155 32.915 31.823 -0.105 0.000 1.000 71 V HN 0.917 nan 8.190 nan 0.000 0.433 72 M N 5.771 125.576 119.600 0.342 0.000 2.036 72 M HA 0.419 4.899 4.480 -0.000 0.000 0.337 72 M C -0.759 175.720 176.300 0.299 0.000 1.012 72 M CA -0.625 54.854 55.300 0.298 0.000 0.962 72 M CB 1.463 34.173 32.600 0.182 0.000 1.423 72 M HN 0.502 nan 8.290 nan 0.000 0.405 73 L N 4.787 126.175 121.223 0.275 0.000 2.369 73 L HA 0.198 4.538 4.340 -0.000 0.000 0.279 73 L C 0.011 176.863 176.870 -0.030 0.000 1.108 73 L CA 0.306 55.104 54.840 -0.070 0.000 0.852 73 L CB 0.310 42.208 42.059 -0.269 0.000 1.169 73 L HN 0.500 nan 8.230 nan 0.000 0.452 74 Q N 6.736 126.456 119.800 -0.134 0.000 2.394 74 Q HA 0.296 4.636 4.340 -0.000 0.000 0.248 74 Q C -2.174 173.886 176.000 0.100 0.000 0.992 74 Q CA -1.800 53.985 55.803 -0.030 0.000 0.888 74 Q CB 0.079 28.768 28.738 -0.081 0.000 1.257 74 Q HN 0.489 nan 8.270 nan 0.000 0.462 75 P HA 0.194 nan 4.420 nan 0.000 0.271 75 P C -0.771 176.707 177.300 0.297 0.000 1.218 75 P CA 0.112 63.333 63.100 0.203 0.000 0.780 75 P CB 0.274 32.030 31.700 0.092 0.000 0.901 76 F N -1.710 118.239 119.950 -0.000 0.000 2.744 76 F HA 0.369 4.896 4.527 -0.000 0.000 0.311 76 F C -1.100 174.728 175.800 0.046 0.000 1.144 76 F CA -1.291 56.702 58.000 -0.010 0.000 0.938 76 F CB 0.612 39.568 39.000 -0.073 0.000 1.292 76 F HN -0.024 nan 8.300 nan 0.000 0.444 77 D N 2.518 122.919 120.400 0.003 0.000 2.357 77 D HA 0.013 4.653 4.640 -0.000 0.000 0.265 77 D C -0.938 175.343 176.300 -0.032 0.000 1.334 77 D CA 0.576 54.550 54.000 -0.043 0.000 0.984 77 D CB -0.064 40.760 40.800 0.039 0.000 1.077 77 D HN 0.545 nan 8.370 nan 0.000 0.514 78 Y N 2.992 123.074 120.300 -0.364 0.000 2.436 78 Y HA 0.177 4.727 4.550 -0.000 0.000 0.336 78 Y C -0.214 175.692 175.900 0.010 0.000 1.049 78 Y CA -0.841 57.111 58.100 -0.248 0.000 1.294 78 Y CB 0.595 38.919 38.460 -0.225 0.000 1.179 78 Y HN 0.140 nan 8.280 nan 0.000 0.520 79 D N 9.419 129.595 120.400 -0.373 0.000 2.443 79 D HA 0.252 4.892 4.640 -0.000 0.000 0.221 79 D C -1.895 173.965 176.300 -0.732 0.000 1.097 79 D CA -2.596 51.155 54.000 -0.415 0.000 0.865 79 D CB 1.534 42.241 40.800 -0.156 0.000 1.034 79 D HN 0.392 nan 8.370 nan 0.000 0.511 80 P HA -0.115 nan 4.420 nan 0.000 0.221 80 P C 0.436 177.605 177.300 -0.219 0.000 1.145 80 P CA 0.648 63.364 63.100 -0.639 0.000 0.795 80 P CB 0.493 32.065 31.700 -0.214 0.000 0.775 81 N N -0.250 118.341 118.700 -0.181 0.000 2.412 81 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 81 N C 0.654 176.121 175.510 -0.072 0.000 1.101 81 N CA 0.407 53.405 53.050 -0.086 0.000 0.881 81 N CB 0.226 38.672 38.487 -0.068 0.000 0.969 81 N HN 0.381 nan 8.380 nan 0.000 0.459 82 E N 1.458 121.604 120.200 -0.091 0.000 2.109 82 E HA 0.145 4.495 4.350 -0.000 0.000 0.278 82 E C -0.738 175.823 176.600 -0.065 0.000 0.954 82 E CA -0.521 55.839 56.400 -0.068 0.000 0.779 82 E CB 0.820 30.484 29.700 -0.060 0.000 1.093 82 E HN -0.253 nan 8.360 nan 0.000 0.401 83 K N 1.641 121.996 120.400 -0.076 0.000 2.118 83 K HA 0.188 4.508 4.320 -0.000 0.000 0.267 83 K C -0.472 175.995 176.600 -0.221 0.000 0.991 83 K CA -0.419 55.803 56.287 -0.108 0.000 0.916 83 K CB 1.611 34.075 32.500 -0.059 0.000 1.041 83 K HN 0.411 nan 8.250 nan 0.000 0.455 84 S N 1.989 117.453 115.700 -0.394 0.000 2.564 84 S HA 0.106 4.576 4.470 -0.000 0.000 0.278 84 S C 0.634 175.007 174.600 -0.378 0.000 1.333 84 S CA 0.009 57.813 58.200 -0.659 0.000 1.048 84 S CB 0.457 62.882 63.200 -1.293 0.000 0.900 84 S HN 0.600 nan 8.310 nan 0.000 0.505 85 K N 2.235 122.430 120.400 -0.341 0.000 2.358 85 K HA 0.204 4.524 4.320 -0.000 0.000 0.200 85 K C -0.072 176.523 176.600 -0.009 0.000 1.030 85 K CA -0.125 56.082 56.287 -0.133 0.000 1.097 85 K CB 0.053 32.503 32.500 -0.084 0.000 0.862 85 K HN 0.827 nan 8.250 nan 0.000 0.534 86 H N 0.584 119.600 119.070 -0.089 0.000 2.707 86 H HA 0.148 4.704 4.556 -0.000 0.000 0.359 86 H C -0.417 174.909 175.328 -0.004 0.000 1.113 86 H CA 0.033 56.066 56.048 -0.025 0.000 1.422 86 H CB 0.896 30.711 29.762 0.089 0.000 1.443 86 H HN -0.094 nan 8.280 nan 0.000 0.591 87 K N 1.854 122.299 120.400 0.075 0.000 2.480 87 K HA 0.419 4.739 4.320 -0.000 0.000 0.258 87 K C -1.429 175.119 176.600 -0.086 0.000 0.990 87 K CA -0.746 55.580 56.287 0.064 0.000 0.857 87 K CB 2.072 34.587 32.500 0.024 0.000 1.384 87 K HN 0.272 nan 8.250 nan 0.000 0.446 88 F N 1.049 120.970 119.950 -0.049 0.000 2.593 88 F HA 0.564 5.091 4.527 -0.000 0.000 0.320 88 F C -0.339 175.433 175.800 -0.047 0.000 1.060 88 F CA -0.871 57.085 58.000 -0.073 0.000 0.940 88 F CB 2.168 41.115 39.000 -0.089 0.000 1.268 88 F HN 0.290 nan 8.300 nan 0.000 0.475 89 M N 2.722 122.401 119.600 0.131 0.000 2.267 89 M HA 0.647 5.127 4.480 -0.000 0.000 0.289 89 M C -2.181 174.169 176.300 0.084 0.000 1.043 89 M CA -0.563 54.778 55.300 0.068 0.000 0.928 89 M CB 1.632 34.233 32.600 0.001 0.000 1.613 89 M HN 0.265 nan 8.290 nan 0.000 0.450 90 V N 5.176 125.131 119.914 0.069 0.000 2.334 90 V HA 0.387 4.507 4.120 -0.000 0.000 0.281 90 V C -0.464 175.670 176.094 0.066 0.000 1.016 90 V CA -0.527 61.818 62.300 0.075 0.000 0.832 90 V CB 1.299 33.147 31.823 0.042 0.000 0.999 90 V HN 0.828 nan 8.190 nan 0.000 0.439 91 Q N 3.069 122.908 119.800 0.066 0.000 2.256 91 Q HA 0.671 5.011 4.340 -0.000 0.000 0.257 91 Q C -0.047 176.081 176.000 0.213 0.000 0.936 91 Q CA -0.434 55.412 55.803 0.072 0.000 0.903 91 Q CB 2.420 31.129 28.738 -0.048 0.000 1.263 91 Q HN 0.903 nan 8.270 nan 0.000 0.440 92 T N -0.589 114.098 114.554 0.223 0.000 2.883 92 T HA 0.839 5.189 4.350 -0.000 0.000 0.296 92 T C -0.660 174.118 174.700 0.130 0.000 1.117 92 T CA -0.776 61.469 62.100 0.241 0.000 1.006 92 T CB 1.568 70.484 68.868 0.080 0.000 1.191 92 T HN 0.608 nan 8.240 nan 0.000 0.508 93 I N 0.223 120.787 120.570 -0.010 0.000 2.842 93 I HA 0.569 4.739 4.170 -0.000 0.000 0.297 93 I C -1.536 174.448 176.117 -0.222 0.000 1.380 93 I CA -1.488 59.717 61.300 -0.158 0.000 1.018 93 I CB 1.801 39.682 38.000 -0.199 0.000 1.311 93 I HN 0.772 nan 8.210 nan 0.000 0.439 94 F N 4.805 124.735 119.950 -0.034 0.000 2.484 94 F HA 0.442 4.969 4.527 -0.000 0.000 0.360 94 F C 1.113 176.865 175.800 -0.081 0.000 1.101 94 F CA -0.067 57.912 58.000 -0.035 0.000 1.251 94 F CB 0.943 39.930 39.000 -0.022 0.000 1.132 94 F HN 0.493 nan 8.300 nan 0.000 0.570 95 A N 5.710 128.611 122.820 0.135 0.000 2.492 95 A HA 0.326 4.646 4.320 -0.000 0.000 0.254 95 A C -1.954 175.633 177.584 0.006 0.000 1.091 95 A CA -1.192 50.853 52.037 0.012 0.000 0.768 95 A CB -0.747 18.260 19.000 0.012 0.000 1.028 95 A HN 0.484 nan 8.150 nan 0.000 0.498 96 P HA 0.433 nan 4.420 nan 0.000 0.275 96 P C -2.244 175.033 177.300 -0.038 0.000 1.266 96 P CA -0.993 62.081 63.100 -0.043 0.000 0.793 96 P CB -0.691 30.966 31.700 -0.072 0.000 1.074 101 D N 0.807 121.194 120.400 -0.021 0.000 2.787 101 D HA 0.387 5.027 4.640 -0.000 0.000 0.246 101 D C 0.457 176.744 176.300 -0.022 0.000 1.150 101 D CA -0.323 53.670 54.000 -0.012 0.000 0.864 101 D CB 1.472 42.271 40.800 -0.002 0.000 1.481 101 D HN 0.044 nan 8.370 nan 0.000 0.509 102 M N 1.847 121.444 119.600 -0.005 0.000 2.349 102 M HA -0.046 4.434 4.480 -0.000 0.000 0.266 102 M C 1.533 177.893 176.300 0.099 0.000 1.076 102 M CA 0.804 56.105 55.300 0.002 0.000 1.126 102 M CB -0.530 32.104 32.600 0.055 0.000 1.392 102 M HN 0.451 nan 8.290 nan 0.000 0.440 103 E N 1.067 121.333 120.200 0.109 0.000 2.033 103 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 103 E C 2.147 178.805 176.600 0.096 0.000 1.011 103 E CA 1.772 58.249 56.400 0.129 0.000 0.815 103 E CB -0.560 29.184 29.700 0.073 0.000 0.755 103 E HN 0.463 nan 8.360 nan 0.000 0.451 104 A N 1.043 123.885 122.820 0.037 0.000 1.986 104 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 104 A C 2.645 180.217 177.584 -0.021 0.000 1.171 104 A CA 1.727 53.771 52.037 0.011 0.000 0.640 104 A CB -0.708 18.288 19.000 -0.006 0.000 0.811 104 A HN 0.147 nan 8.150 nan 0.000 0.451 105 V N -2.263 117.603 119.914 -0.081 0.000 2.270 105 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 105 V C 2.228 178.171 176.094 -0.253 0.000 1.043 105 V CA 1.909 64.070 62.300 -0.231 0.000 1.014 105 V CB -0.974 30.606 31.823 -0.404 0.000 0.645 105 V HN 0.834 nan 8.190 nan 0.000 0.447 106 W N 0.950 122.242 121.300 -0.013 0.000 2.465 106 W HA -0.098 4.562 4.660 -0.000 0.000 0.268 106 W C 2.424 178.939 176.519 -0.007 0.000 1.242 106 W CA 1.165 58.502 57.345 -0.012 0.000 1.248 106 W CB -0.108 29.340 29.460 -0.019 0.000 1.118 106 W HN 0.312 nan 8.180 nan 0.000 0.587 107 K N -0.241 120.258 120.400 0.165 0.000 2.262 107 K HA 0.028 4.348 4.320 -0.000 0.000 0.200 107 K C 1.559 178.200 176.600 0.068 0.000 1.049 107 K CA 0.963 57.315 56.287 0.109 0.000 0.979 107 K CB -0.303 32.243 32.500 0.077 0.000 0.773 107 K HN -0.048 nan 8.250 nan 0.000 0.474 108 E N 1.257 121.479 120.200 0.037 0.000 2.285 108 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 108 E C 0.106 176.714 176.600 0.015 0.000 0.997 108 E CA 0.351 56.759 56.400 0.013 0.000 0.845 108 E CB 0.148 29.840 29.700 -0.014 0.000 0.782 108 E HN 0.438 nan 8.360 nan 0.000 0.491 109 A N 1.969 124.805 122.820 0.026 0.000 2.548 109 A HA 0.001 4.321 4.320 -0.000 0.000 0.247 109 A C 0.145 177.764 177.584 0.057 0.000 1.067 109 A CA 0.379 52.438 52.037 0.037 0.000 0.757 109 A CB 0.000 19.052 19.000 0.086 0.000 0.996 109 A HN -0.044 nan 8.150 nan 0.000 0.504 110 K N 3.448 123.875 120.400 0.044 0.000 2.144 110 K HA 0.306 4.626 4.320 -0.000 0.000 0.270 110 K C -1.733 174.899 176.600 0.053 0.000 1.005 110 K CA -1.697 54.616 56.287 0.043 0.000 0.932 110 K CB 0.888 33.408 32.500 0.034 0.000 1.021 110 K HN 0.388 nan 8.250 nan 0.000 0.462 111 P HA -0.144 nan 4.420 nan 0.000 0.221 111 P C -0.042 177.287 177.300 0.047 0.000 1.150 111 P CA 1.093 64.223 63.100 0.051 0.000 0.800 111 P CB 0.135 31.858 31.700 0.039 0.000 0.787 112 D N 0.519 120.944 120.400 0.042 0.000 2.265 112 D HA -0.189 4.451 4.640 -0.000 0.000 0.208 112 D C 1.433 177.764 176.300 0.052 0.000 0.977 112 D CA 1.007 55.033 54.000 0.043 0.000 0.871 112 D CB -0.965 39.858 40.800 0.039 0.000 0.925 112 D HN 0.372 nan 8.370 nan 0.000 0.485 113 E N -0.187 120.047 120.200 0.057 0.000 2.371 113 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 113 E C 0.647 177.276 176.600 0.048 0.000 1.012 113 E CA -0.046 56.393 56.400 0.064 0.000 0.860 113 E CB 0.459 30.195 29.700 0.059 0.000 0.811 113 E HN 0.293 nan 8.360 nan 0.000 0.502 114 L N 1.557 122.816 121.223 0.060 0.000 2.312 114 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 114 L C -0.111 176.786 176.870 0.045 0.000 1.070 114 L CA -0.186 54.702 54.840 0.080 0.000 0.805 114 L CB 0.976 43.103 42.059 0.112 0.000 1.174 114 L HN -0.034 nan 8.230 nan 0.000 0.434 115 M N 2.897 122.517 119.600 0.034 0.000 2.535 115 M HA 0.431 4.910 4.480 -0.000 0.000 0.314 115 M C -1.350 174.968 176.300 0.031 0.000 1.153 115 M CA -0.619 54.687 55.300 0.010 0.000 0.924 115 M CB 2.380 34.953 32.600 -0.046 0.000 1.710 115 M HN 0.355 nan 8.290 nan 0.000 0.451 116 D N 0.692 121.105 120.400 0.021 0.000 2.738 116 D HA 0.558 5.198 4.640 -0.000 0.000 0.237 116 D C -1.318 174.991 176.300 0.015 0.000 1.123 116 D CA -0.215 53.798 54.000 0.022 0.000 0.856 116 D CB 2.437 43.246 40.800 0.016 0.000 1.552 116 D HN 0.450 nan 8.370 nan 0.000 0.480 117 S N 0.943 116.653 115.700 0.018 0.000 2.536 117 S HA 0.545 5.015 4.470 -0.000 0.000 0.298 117 S C -0.336 174.279 174.600 0.024 0.000 1.083 117 S CA -0.869 57.339 58.200 0.014 0.000 0.995 117 S CB 2.056 65.258 63.200 0.004 0.000 1.058 117 S HN 0.172 nan 8.310 nan 0.000 0.488 118 K N 1.496 121.911 120.400 0.025 0.000 2.259 118 K HA 0.699 5.019 4.320 -0.000 0.000 0.252 118 K C -1.466 175.160 176.600 0.045 0.000 0.936 118 K CA -0.603 55.708 56.287 0.039 0.000 0.810 118 K CB 1.346 33.862 32.500 0.027 0.000 1.143 118 K HN 0.345 nan 8.250 nan 0.000 0.427 119 L N 1.573 122.842 121.223 0.078 0.000 2.381 119 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 119 L C -0.355 176.586 176.870 0.118 0.000 0.997 119 L CA -0.760 54.127 54.840 0.078 0.000 0.818 119 L CB 1.851 43.942 42.059 0.054 0.000 1.310 119 L HN 0.474 nan 8.230 nan 0.000 0.416 120 R N 1.145 121.701 120.500 0.093 0.000 2.368 120 R HA 0.609 4.949 4.340 -0.000 0.000 0.302 120 R C -1.104 175.284 176.300 0.146 0.000 1.002 120 R CA -0.476 55.682 56.100 0.098 0.000 0.929 120 R CB 1.023 31.353 30.300 0.050 0.000 1.073 120 R HN 0.752 nan 8.270 nan 0.000 0.464 121 C N 3.470 122.889 119.300 0.198 0.000 2.539 121 C HA 0.509 4.969 4.460 -0.000 0.000 0.392 121 C C -0.254 174.817 174.990 0.135 0.000 1.269 121 C CA -0.607 58.597 59.018 0.310 0.000 2.250 121 C CB 0.784 28.795 27.740 0.451 0.000 2.584 121 C HN 0.517 nan 8.230 nan 0.000 0.589 122 V N 3.131 123.218 119.914 0.289 0.000 2.569 122 V HA 0.405 4.525 4.120 -0.000 0.000 0.301 122 V C -0.987 175.418 176.094 0.518 0.000 1.044 122 V CA -0.363 62.059 62.300 0.203 0.000 0.874 122 V CB 1.139 33.057 31.823 0.159 0.000 1.002 122 V HN 0.621 nan 8.190 nan 0.000 0.424 123 F N 2.775 122.884 119.950 0.265 0.000 2.391 123 F HA 0.613 5.140 4.527 -0.000 0.000 0.359 123 F C 0.453 176.422 175.800 0.281 0.000 1.122 123 F CA -1.222 56.956 58.000 0.296 0.000 1.120 123 F CB 1.039 40.130 39.000 0.151 0.000 1.142 123 F HN 0.598 nan 8.300 nan 0.000 0.483 124 E N 2.682 123.142 120.200 0.433 0.000 2.235 124 E HA 0.651 5.001 4.350 -0.000 0.000 0.265 124 E C -1.226 175.485 176.600 0.184 0.000 0.940 124 E CA -0.845 55.716 56.400 0.269 0.000 0.819 124 E CB 2.067 31.870 29.700 0.173 0.000 1.206 124 E HN 0.581 nan 8.360 nan 0.000 0.409 125 M N 0.000 119.684 119.600 0.139 0.000 2.572 125 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 125 M CA 0.000 55.325 55.300 0.041 0.000 0.988 125 M CB 0.000 32.683 32.600 0.138 0.000 1.302 125 M HN 0.000 nan 8.290 nan 0.000 0.411