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_A 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 0.006 0.000 1.382 5 E CA 0.000 56.412 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 2.154 121.953 119.800 -0.003 0.000 2.263 6 Q HA 0.027 4.367 4.340 -0.000 0.000 0.289 6 Q C 0.159 176.148 176.000 -0.017 0.000 1.061 6 Q CA 0.387 56.179 55.803 -0.020 0.000 0.927 6 Q CB 0.640 29.371 28.738 -0.012 0.000 1.154 6 Q HN 0.707 nan 8.270 nan 0.000 0.378 7 I N 4.380 124.920 120.570 -0.050 0.000 2.480 7 I HA 0.085 4.254 4.170 -0.000 0.000 0.251 7 I C 0.149 176.264 176.117 -0.002 0.000 1.124 7 I CA 0.666 61.957 61.300 -0.015 0.000 1.444 7 I CB 0.199 38.159 38.000 -0.065 0.000 1.098 7 I HN 0.674 nan 8.210 nan 0.000 0.428 8 L N 0.867 122.074 121.223 -0.027 0.000 2.452 8 L HA 0.191 4.531 4.340 -0.000 0.000 0.267 8 L C -0.326 176.531 176.870 -0.022 0.000 1.188 8 L CA -0.456 54.371 54.840 -0.022 0.000 0.821 8 L CB 0.653 42.687 42.059 -0.040 0.000 1.102 8 L HN -0.250 nan 8.230 nan 0.000 0.470 9 V N 3.504 123.403 119.914 -0.025 0.000 2.398 9 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 9 V C -0.138 175.927 176.094 -0.047 0.000 1.026 9 V CA -0.589 61.695 62.300 -0.027 0.000 0.868 9 V CB 1.600 33.412 31.823 -0.018 0.000 0.982 9 V HN 0.334 nan 8.190 nan 0.000 0.443 10 L N 4.375 125.569 121.223 -0.049 0.000 2.296 10 L HA 0.587 4.927 4.340 -0.000 0.000 0.286 10 L C -0.291 176.544 176.870 -0.058 0.000 1.023 10 L CA 0.032 54.833 54.840 -0.065 0.000 0.812 10 L CB 1.410 43.432 42.059 -0.061 0.000 1.223 10 L HN 0.588 nan 8.230 nan 0.000 0.421 11 D N 5.009 125.368 120.400 -0.069 0.000 2.471 11 D HA 0.413 5.053 4.640 -0.000 0.000 0.245 11 D C -2.636 173.613 176.300 -0.085 0.000 1.116 11 D CA -1.808 52.153 54.000 -0.065 0.000 0.853 11 D CB 2.164 42.930 40.800 -0.056 0.000 1.123 11 D HN 0.134 nan 8.370 nan 0.000 0.540 12 P HA 0.226 nan 4.420 nan 0.000 0.274 12 P C -2.125 175.141 177.300 -0.056 0.000 1.231 12 P CA -1.222 61.839 63.100 -0.066 0.000 0.790 12 P CB 0.689 32.347 31.700 -0.070 0.000 0.951 13 P HA -0.077 nan 4.420 nan 0.000 0.225 13 P C 0.911 178.199 177.300 -0.020 0.000 1.156 13 P CA 1.255 64.338 63.100 -0.029 0.000 0.787 13 P CB 0.136 31.824 31.700 -0.020 0.000 0.802 14 S N -4.225 111.466 115.700 -0.016 0.000 2.456 14 S HA 0.147 4.617 4.470 -0.000 0.000 0.282 14 S C -0.022 174.584 174.600 0.009 0.000 1.057 14 S CA -0.440 57.760 58.200 -0.001 0.000 1.321 14 S CB 0.050 63.252 63.200 0.003 0.000 1.117 14 S HN -0.156 nan 8.310 nan 0.000 0.584 15 D N 1.379 121.778 120.400 -0.000 0.000 2.757 15 D HA 0.468 5.108 4.640 -0.000 0.000 0.249 15 D C -1.351 174.943 176.300 -0.011 0.000 1.168 15 D CA -0.221 53.789 54.000 0.016 0.000 0.870 15 D CB 2.190 43.003 40.800 0.022 0.000 1.411 15 D HN 0.255 nan 8.370 nan 0.000 0.525 16 L N 2.191 123.420 121.223 0.011 0.000 2.287 16 L HA 0.365 4.705 4.340 -0.000 0.000 0.287 16 L C 0.318 177.158 176.870 -0.050 0.000 1.022 16 L CA -0.501 54.283 54.840 -0.092 0.000 0.814 16 L CB 1.228 43.218 42.059 -0.115 0.000 1.217 16 L HN -0.003 nan 8.230 nan 0.000 0.420 17 K N 3.738 124.022 120.400 -0.193 0.000 2.185 17 K HA 0.547 4.867 4.320 -0.000 0.000 0.269 17 K C -1.359 175.082 176.600 -0.266 0.000 0.987 17 K CA -0.474 55.786 56.287 -0.045 0.000 0.865 17 K CB 1.729 34.222 32.500 -0.013 0.000 1.090 17 K HN 0.226 nan 8.250 nan 0.000 0.450 18 F N 2.163 122.277 119.950 0.272 0.000 2.460 18 F HA 0.263 4.790 4.527 -0.000 0.000 0.341 18 F C 0.192 176.143 175.800 0.252 0.000 1.130 18 F CA -1.021 57.141 58.000 0.271 0.000 0.962 18 F CB 1.451 40.660 39.000 0.348 0.000 1.171 18 F HN 0.187 nan 8.300 nan 0.000 0.436 19 K N 2.648 123.161 120.400 0.188 0.000 2.262 19 K HA 0.553 4.873 4.320 -0.000 0.000 0.282 19 K C 0.375 176.738 176.600 -0.395 0.000 1.066 19 K CA -0.151 56.125 56.287 -0.018 0.000 0.901 19 K CB 0.677 33.149 32.500 -0.047 0.000 1.089 19 K HN 0.714 nan 8.250 nan 0.000 0.476 20 G N 4.355 112.655 108.800 -0.833 0.000 2.653 20 G HA2 0.228 4.188 3.960 -0.000 0.000 0.265 20 G HA3 0.228 4.188 3.960 -0.000 0.000 0.265 20 G C -1.961 172.527 174.900 -0.686 0.000 1.237 20 G CA -1.026 43.129 45.100 -1.576 0.000 0.946 20 G HN 0.642 nan 8.290 nan 0.000 0.522 21 P HA 0.153 nan 4.420 nan 0.000 0.271 21 P C -0.776 176.004 177.300 -0.867 0.000 1.244 21 P CA 0.002 62.730 63.100 -0.620 0.000 0.793 21 P CB 0.468 32.003 31.700 -0.275 0.000 0.984 22 F N -1.658 118.134 119.950 -0.265 0.000 2.764 22 F HA 0.118 4.645 4.527 -0.000 0.000 0.310 22 F C 1.868 177.517 175.800 -0.252 0.000 1.124 22 F CA -0.111 57.694 58.000 -0.325 0.000 1.252 22 F CB -0.650 37.924 39.000 -0.710 0.000 1.010 22 F HN 0.184 nan 8.300 nan 0.000 0.518 23 T N -3.939 110.576 114.554 -0.066 0.000 3.055 23 T HA 0.004 4.354 4.350 -0.000 0.000 0.265 23 T C 0.514 175.205 174.700 -0.015 0.000 1.111 23 T CA 0.608 62.684 62.100 -0.039 0.000 1.118 23 T CB 0.365 69.205 68.868 -0.046 0.000 0.909 23 T HN 0.038 nan 8.240 nan 0.000 0.501 24 D N 0.210 120.597 120.400 -0.021 0.000 2.497 24 D HA 0.430 5.069 4.640 -0.000 0.000 0.243 24 D C -0.495 175.830 176.300 0.042 0.000 1.039 24 D CA -0.920 53.083 54.000 0.004 0.000 1.052 24 D CB 2.466 43.256 40.800 -0.017 0.000 1.344 24 D HN -0.069 nan 8.370 nan 0.000 0.553 25 V N 1.092 121.037 119.914 0.052 0.000 2.694 25 V HA 0.129 4.249 4.120 -0.000 0.000 0.306 25 V C 0.161 176.308 176.094 0.088 0.000 1.054 25 V CA 0.032 62.382 62.300 0.083 0.000 1.161 25 V CB 1.029 32.895 31.823 0.072 0.000 0.916 25 V HN 0.259 nan 8.190 nan 0.000 0.490 26 V N 4.496 124.502 119.914 0.155 0.000 2.444 26 V HA 0.423 4.543 4.120 -0.000 0.000 0.294 26 V C 0.116 176.385 176.094 0.290 0.000 1.022 26 V CA -0.408 62.005 62.300 0.188 0.000 0.850 26 V CB 2.076 34.048 31.823 0.249 0.000 0.992 26 V HN 0.977 nan 8.190 nan 0.000 0.426 27 T N 3.415 118.085 114.554 0.193 0.000 2.859 27 T HA 0.627 4.977 4.350 -0.000 0.000 0.281 27 T C -0.068 174.674 174.700 0.070 0.000 1.005 27 T CA -0.387 61.819 62.100 0.176 0.000 1.025 27 T CB 1.630 70.555 68.868 0.094 0.000 0.977 27 T HN 0.691 nan 8.240 nan 0.000 0.458 28 T N 3.167 117.709 114.554 -0.020 0.000 2.907 28 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 28 T C -0.450 174.152 174.700 -0.164 0.000 1.043 28 T CA -0.964 60.996 62.100 -0.234 0.000 1.003 28 T CB 1.148 69.615 68.868 -0.668 0.000 1.084 28 T HN 0.395 nan 8.240 nan 0.000 0.483 29 N N 1.719 120.323 118.700 -0.160 0.000 2.399 29 N HA 0.530 5.270 4.740 -0.000 0.000 0.295 29 N C -1.364 174.055 175.510 -0.152 0.000 1.048 29 N CA -0.617 52.358 53.050 -0.125 0.000 0.886 29 N CB 1.999 40.434 38.487 -0.087 0.000 1.185 29 N HN 0.388 nan 8.380 nan 0.000 0.487 30 L N 1.934 123.068 121.223 -0.148 0.000 2.319 30 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 30 L C -0.335 176.449 176.870 -0.143 0.000 1.005 30 L CA -0.440 54.305 54.840 -0.158 0.000 0.828 30 L CB 0.655 42.599 42.059 -0.192 0.000 1.227 30 L HN 0.282 nan 8.230 nan 0.000 0.415 31 K N 6.072 126.398 120.400 -0.124 0.000 2.258 31 K HA 0.506 4.826 4.320 -0.000 0.000 0.284 31 K C -1.171 175.347 176.600 -0.136 0.000 1.051 31 K CA -0.312 55.906 56.287 -0.114 0.000 0.923 31 K CB 0.940 33.391 32.500 -0.082 0.000 1.046 31 K HN 0.598 nan 8.250 nan 0.000 0.474 32 L N 3.905 125.027 121.223 -0.168 0.000 2.318 32 L HA 0.284 4.624 4.340 -0.000 0.000 0.277 32 L C -0.276 176.519 176.870 -0.125 0.000 1.008 32 L CA -0.578 54.147 54.840 -0.192 0.000 0.846 32 L CB 1.440 43.276 42.059 -0.373 0.000 1.220 32 L HN 0.565 nan 8.230 nan 0.000 0.423 33 Q N 3.390 123.143 119.800 -0.079 0.000 2.307 33 Q HA 0.230 4.570 4.340 -0.000 0.000 0.262 33 Q C -0.959 175.029 176.000 -0.020 0.000 0.961 33 Q CA -0.627 55.152 55.803 -0.041 0.000 0.882 33 Q CB 2.051 30.771 28.738 -0.031 0.000 1.264 33 Q HN 0.488 nan 8.270 nan 0.000 0.446 34 N N 6.069 124.771 118.700 0.003 0.000 2.645 34 N HA 0.206 4.946 4.740 -0.000 0.000 0.233 34 N C -1.996 173.537 175.510 0.039 0.000 1.058 34 N CA -2.072 50.997 53.050 0.033 0.000 0.942 34 N CB 1.144 39.665 38.487 0.057 0.000 1.210 34 N HN 0.461 nan 8.380 nan 0.000 0.512 35 P HA -0.030 nan 4.420 nan 0.000 0.237 35 P C 0.299 177.628 177.300 0.049 0.000 1.178 35 P CA 0.346 63.467 63.100 0.035 0.000 0.766 35 P CB 0.185 31.902 31.700 0.028 0.000 0.876 36 S N 1.044 116.789 115.700 0.076 0.000 2.686 36 S HA 0.186 4.656 4.470 -0.000 0.000 0.270 36 S C 0.730 175.368 174.600 0.064 0.000 1.194 36 S CA -0.305 57.949 58.200 0.090 0.000 0.990 36 S CB 0.413 63.724 63.200 0.186 0.000 1.029 36 S HN -0.047 nan 8.310 nan 0.000 0.560 37 D N -0.815 119.607 120.400 0.036 0.000 2.358 37 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 37 D C 0.242 176.543 176.300 0.002 0.000 1.123 37 D CA -0.230 53.775 54.000 0.009 0.000 0.833 37 D CB -0.266 40.525 40.800 -0.015 0.000 0.946 37 D HN 0.445 nan 8.370 nan 0.000 0.505 38 R N -0.342 120.183 120.500 0.041 0.000 2.771 38 R HA 0.434 4.774 4.340 -0.000 0.000 0.274 38 R C -0.491 175.890 176.300 0.135 0.000 0.987 38 R CA -0.912 55.215 56.100 0.045 0.000 0.908 38 R CB 2.070 32.340 30.300 -0.050 0.000 1.213 38 R HN -0.155 nan 8.270 nan 0.000 0.468 39 K N 0.774 121.241 120.400 0.112 0.000 2.295 39 K HA 0.298 4.617 4.320 -0.000 0.000 0.270 39 K C -0.684 176.024 176.600 0.180 0.000 1.011 39 K CA -0.085 56.273 56.287 0.118 0.000 0.953 39 K CB 0.938 33.481 32.500 0.072 0.000 0.956 39 K HN 0.139 nan 8.250 nan 0.000 0.477 40 V N 2.895 122.896 119.914 0.145 0.000 2.577 40 V HA 0.187 4.307 4.120 -0.000 0.000 0.303 40 V C -0.488 175.682 176.094 0.127 0.000 1.042 40 V CA -1.019 61.349 62.300 0.112 0.000 0.872 40 V CB 1.615 33.485 31.823 0.078 0.000 0.998 40 V HN 0.906 nan 8.190 nan 0.000 0.423 41 C N 5.696 125.031 119.300 0.059 0.000 2.401 41 C HA 0.790 5.250 4.460 -0.000 0.000 0.365 41 C C -0.089 175.080 174.990 0.298 0.000 1.250 41 C CA -0.634 58.427 59.018 0.071 0.000 2.131 41 C CB -0.192 27.429 27.740 -0.198 0.000 2.445 41 C HN 0.822 nan 8.230 nan 0.000 0.550 42 F N 1.095 121.223 119.950 0.297 0.000 2.599 42 F HA 0.815 5.341 4.527 -0.000 0.000 0.311 42 F C -0.818 175.141 175.800 0.264 0.000 1.076 42 F CA -1.162 57.012 58.000 0.290 0.000 0.937 42 F CB 1.347 40.423 39.000 0.126 0.000 1.282 42 F HN 0.591 nan 8.300 nan 0.000 0.460 43 K N 2.583 123.078 120.400 0.159 0.000 2.501 43 K HA 0.747 5.067 4.320 -0.000 0.000 0.252 43 K C -2.416 174.218 176.600 0.056 0.000 0.934 43 K CA -0.780 55.447 56.287 -0.099 0.000 0.797 43 K CB 2.557 34.702 32.500 -0.592 0.000 1.270 43 K HN 0.711 nan 8.250 nan 0.000 0.431 44 V N 3.467 123.439 119.914 0.096 0.000 2.483 44 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 44 V C -0.547 175.563 176.094 0.026 0.000 1.035 44 V CA -0.679 61.700 62.300 0.131 0.000 0.896 44 V CB 1.355 33.318 31.823 0.234 0.000 0.986 44 V HN 0.788 nan 8.190 nan 0.000 0.447 45 K N 1.781 122.180 120.400 -0.003 0.000 2.443 45 K HA 0.796 5.116 4.320 -0.000 0.000 0.251 45 K C -0.889 175.556 176.600 -0.259 0.000 0.972 45 K CA -0.724 55.496 56.287 -0.112 0.000 0.833 45 K CB 2.493 34.919 32.500 -0.123 0.000 1.317 45 K HN 0.675 nan 8.250 nan 0.000 0.441 46 T N -0.604 113.719 114.554 -0.384 0.000 2.894 46 T HA 0.172 4.522 4.350 -0.000 0.000 0.309 46 T C 0.711 175.189 174.700 -0.370 0.000 1.208 46 T CA -0.482 61.239 62.100 -0.632 0.000 1.016 46 T CB 1.438 69.607 68.868 -1.165 0.000 1.192 46 T HN 0.733 nan 8.240 nan 0.000 0.491 47 T N 0.630 114.981 114.554 -0.338 0.000 3.055 47 T HA 0.327 4.677 4.350 -0.000 0.000 0.265 47 T C 0.903 175.477 174.700 -0.210 0.000 1.111 47 T CA 0.547 62.526 62.100 -0.202 0.000 1.118 47 T CB 0.046 68.845 68.868 -0.116 0.000 0.909 47 T HN 0.766 nan 8.240 nan 0.000 0.501 48 A N 2.294 124.933 122.820 -0.301 0.000 3.297 48 A HA 0.585 4.905 4.320 -0.000 0.000 0.304 48 A C -1.487 175.995 177.584 -0.169 0.000 0.963 48 A CA -1.271 50.588 52.037 -0.296 0.000 0.935 48 A CB 0.776 19.374 19.000 -0.670 0.000 1.093 48 A HN 0.182 nan 8.150 nan 0.000 0.480 49 P HA -0.204 nan 4.420 nan 0.000 0.218 49 P C 1.169 178.443 177.300 -0.043 0.000 1.148 49 P CA 1.108 64.161 63.100 -0.078 0.000 0.822 49 P CB 0.124 31.774 31.700 -0.084 0.000 0.784 50 R N -0.667 119.787 120.500 -0.078 0.000 2.235 50 R HA 0.064 4.403 4.340 -0.000 0.000 0.213 50 R C 2.162 178.389 176.300 -0.121 0.000 1.059 50 R CA 0.495 56.549 56.100 -0.077 0.000 0.997 50 R CB -0.161 30.094 30.300 -0.075 0.000 0.884 50 R HN 0.130 nan 8.270 nan 0.000 0.462 51 R N -0.467 119.910 120.500 -0.205 0.000 2.312 51 R HA 0.147 4.487 4.340 -0.000 0.000 0.205 51 R C -0.317 175.613 176.300 -0.618 0.000 0.904 51 R CA 0.477 56.311 56.100 -0.444 0.000 1.052 51 R CB 0.499 30.412 30.300 -0.645 0.000 1.014 51 R HN 0.124 nan 8.270 nan 0.000 0.503 52 Y N -1.975 118.296 120.300 -0.048 0.000 2.588 52 Y HA 0.321 4.871 4.550 -0.000 0.000 0.343 52 Y C -0.493 175.447 175.900 0.067 0.000 1.065 52 Y CA -1.091 57.039 58.100 0.050 0.000 1.038 52 Y CB 1.750 40.325 38.460 0.192 0.000 1.297 52 Y HN -0.209 nan 8.280 nan 0.000 0.467 53 C N 2.564 122.033 119.300 0.282 0.000 2.396 53 C HA 0.902 5.362 4.460 -0.000 0.000 0.321 53 C C -1.278 173.846 174.990 0.223 0.000 1.233 53 C CA -0.482 58.653 59.018 0.196 0.000 1.440 53 C CB -0.231 27.587 27.740 0.130 0.000 2.110 53 C HN 0.592 nan 8.230 nan 0.000 0.473 54 V N 7.139 127.167 119.914 0.190 0.000 2.444 54 V HA 0.637 4.757 4.120 -0.000 0.000 0.294 54 V C -0.276 175.900 176.094 0.137 0.000 1.022 54 V CA -0.486 61.921 62.300 0.178 0.000 0.850 54 V CB 1.551 33.510 31.823 0.227 0.000 0.992 54 V HN 0.849 nan 8.190 nan 0.000 0.426 55 R N 5.355 125.925 120.500 0.118 0.000 2.502 55 R HA 0.464 4.804 4.340 -0.000 0.000 0.298 55 R C -2.884 173.484 176.300 0.112 0.000 1.018 55 R CA -1.575 54.589 56.100 0.106 0.000 0.899 55 R CB 2.968 33.319 30.300 0.085 0.000 1.181 55 R HN 0.461 nan 8.270 nan 0.000 0.444 56 P HA 0.041 nan 4.420 nan 0.000 0.274 56 P C -0.445 176.982 177.300 0.212 0.000 1.231 56 P CA -0.368 62.833 63.100 0.169 0.000 0.790 56 P CB 0.839 32.663 31.700 0.206 0.000 0.951 57 N N -0.326 118.455 118.700 0.136 0.000 2.336 57 N HA -0.004 4.736 4.740 -0.000 0.000 0.189 57 N C 0.018 175.567 175.510 0.066 0.000 1.113 57 N CA -0.084 53.046 53.050 0.133 0.000 0.858 57 N CB -0.220 38.313 38.487 0.076 0.000 0.970 57 N HN 0.464 nan 8.380 nan 0.000 0.471 58 S N -3.147 112.502 115.700 -0.084 0.000 2.611 58 S HA 0.834 5.304 4.470 -0.000 0.000 0.268 58 S C -0.392 173.689 174.600 -0.864 0.000 1.156 58 S CA -0.243 57.633 58.200 -0.539 0.000 0.817 58 S CB 1.801 64.857 63.200 -0.240 0.000 1.122 58 S HN 0.628 nan 8.310 nan 0.000 0.466 59 G N -0.467 107.535 108.800 -1.331 0.000 2.336 59 G HA2 0.499 4.459 3.960 -0.000 0.000 0.286 59 G HA3 0.499 4.459 3.960 -0.000 0.000 0.286 59 G C -2.101 172.581 174.900 -0.363 0.000 1.269 59 G CA 0.080 44.821 45.100 -0.599 0.000 0.873 59 G HN 1.509 nan 8.290 nan 0.000 0.494 60 V N 0.363 120.286 119.914 0.016 0.000 2.789 60 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 60 V C -0.523 175.698 176.094 0.212 0.000 1.073 60 V CA -0.575 61.795 62.300 0.116 0.000 0.921 60 V CB 1.765 33.614 31.823 0.042 0.000 1.009 60 V HN 0.663 nan 8.190 nan 0.000 0.426 61 I N 2.754 123.455 120.570 0.219 0.000 2.410 61 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 61 I C -0.546 175.638 176.117 0.112 0.000 1.009 61 I CA -0.651 60.750 61.300 0.168 0.000 1.111 61 I CB 1.650 39.743 38.000 0.155 0.000 1.262 61 I HN 0.487 nan 8.210 nan 0.000 0.443 62 D N 8.224 128.674 120.400 0.084 0.000 2.400 62 D HA 0.105 4.745 4.640 -0.000 0.000 0.238 62 D C -2.230 174.107 176.300 0.062 0.000 1.157 62 D CA -0.914 53.124 54.000 0.064 0.000 0.889 62 D CB 0.355 41.184 40.800 0.048 0.000 1.199 62 D HN 0.222 nan 8.370 nan 0.000 0.436 63 P HA 0.059 nan 4.420 nan 0.000 0.265 63 P C 0.880 178.204 177.300 0.040 0.000 1.193 63 P CA 0.405 63.537 63.100 0.053 0.000 0.765 63 P CB 0.594 32.318 31.700 0.040 0.000 0.823 64 G N 1.645 110.468 108.800 0.038 0.000 2.225 64 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 64 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 64 G C 0.419 175.332 174.900 0.022 0.000 0.988 64 G CA 0.263 45.379 45.100 0.026 0.000 0.625 64 G HN 0.608 nan 8.290 nan 0.000 0.527 65 S N -0.638 115.079 115.700 0.028 0.000 2.738 65 S HA 0.818 5.288 4.470 -0.000 0.000 0.284 65 S C -0.209 174.399 174.600 0.013 0.000 1.146 65 S CA 0.046 58.260 58.200 0.023 0.000 0.997 65 S CB 2.041 65.261 63.200 0.034 0.000 1.081 65 S HN 1.017 nan 8.310 nan 0.000 0.553 66 I N 1.357 121.930 120.570 0.005 0.000 2.569 66 I HA 0.606 4.775 4.170 -0.000 0.000 0.290 66 I C -1.499 174.608 176.117 -0.018 0.000 1.088 66 I CA -0.733 60.557 61.300 -0.017 0.000 1.047 66 I CB 1.520 39.507 38.000 -0.022 0.000 1.237 66 I HN 0.459 nan 8.210 nan 0.000 0.421 67 V N 2.622 122.506 119.914 -0.051 0.000 2.540 67 V HA 0.681 4.801 4.120 -0.000 0.000 0.302 67 V C -0.402 175.635 176.094 -0.094 0.000 1.035 67 V CA -0.194 62.078 62.300 -0.046 0.000 0.873 67 V CB 1.440 33.252 31.823 -0.018 0.000 0.992 67 V HN 0.727 nan 8.190 nan 0.000 0.428 68 T N 4.541 119.062 114.554 -0.055 0.000 2.749 68 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 68 T C -0.183 174.485 174.700 -0.054 0.000 0.970 68 T CA -0.249 61.809 62.100 -0.069 0.000 0.980 68 T CB 1.339 70.179 68.868 -0.048 0.000 0.924 68 T HN 0.706 nan 8.240 nan 0.000 0.456 69 V N 3.285 123.148 119.914 -0.085 0.000 2.439 69 V HA 0.450 4.570 4.120 -0.000 0.000 0.282 69 V C 0.498 176.570 176.094 -0.037 0.000 1.039 69 V CA -0.637 61.637 62.300 -0.042 0.000 0.913 69 V CB 1.779 33.559 31.823 -0.071 0.000 0.983 69 V HN 0.889 nan 8.190 nan 0.000 0.460 70 S N 4.228 119.934 115.700 0.009 0.000 2.452 70 S HA 0.537 5.007 4.470 -0.000 0.000 0.284 70 S C -0.610 174.019 174.600 0.048 0.000 1.171 70 S CA -0.497 57.715 58.200 0.019 0.000 1.064 70 S CB 0.820 64.045 63.200 0.041 0.000 0.967 70 S HN 0.493 nan 8.310 nan 0.000 0.484 71 V N 7.456 127.398 119.914 0.047 0.000 2.334 71 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 71 V C -0.244 176.047 176.094 0.330 0.000 1.016 71 V CA -0.394 61.982 62.300 0.126 0.000 0.832 71 V CB 1.035 32.803 31.823 -0.092 0.000 0.999 71 V HN 0.914 nan 8.190 nan 0.000 0.439 72 M N 5.760 125.562 119.600 0.336 0.000 2.055 72 M HA 0.412 4.892 4.480 -0.000 0.000 0.346 72 M C -0.719 175.759 176.300 0.296 0.000 1.074 72 M CA -0.623 54.853 55.300 0.294 0.000 1.009 72 M CB 1.396 34.104 32.600 0.180 0.000 1.423 72 M HN 0.510 nan 8.290 nan 0.000 0.410 73 L N 4.814 126.197 121.223 0.266 0.000 2.361 73 L HA 0.215 4.555 4.340 -0.000 0.000 0.278 73 L C -0.027 176.820 176.870 -0.038 0.000 1.113 73 L CA 0.256 55.045 54.840 -0.084 0.000 0.849 73 L CB 0.361 42.240 42.059 -0.300 0.000 1.155 73 L HN 0.501 nan 8.230 nan 0.000 0.452 74 Q N 6.639 126.354 119.800 -0.142 0.000 2.394 74 Q HA 0.310 4.650 4.340 -0.000 0.000 0.248 74 Q C -2.184 173.871 176.000 0.093 0.000 0.992 74 Q CA -1.824 53.960 55.803 -0.032 0.000 0.888 74 Q CB 0.156 28.846 28.738 -0.080 0.000 1.257 74 Q HN 0.496 nan 8.270 nan 0.000 0.462 75 P HA 0.146 nan 4.420 nan 0.000 0.269 75 P C -0.785 176.687 177.300 0.287 0.000 1.209 75 P CA 0.201 63.417 63.100 0.193 0.000 0.776 75 P CB 0.219 31.971 31.700 0.088 0.000 0.876 76 F N -1.599 118.351 119.950 0.000 0.000 2.719 76 F HA 0.386 4.913 4.527 -0.000 0.000 0.309 76 F C -0.988 174.843 175.800 0.052 0.000 1.138 76 F CA -1.323 56.674 58.000 -0.006 0.000 0.943 76 F CB 0.707 39.670 39.000 -0.063 0.000 1.304 76 F HN -0.020 nan 8.300 nan 0.000 0.445 77 D N 2.490 122.896 120.400 0.009 0.000 2.357 77 D HA 0.004 4.644 4.640 -0.000 0.000 0.265 77 D C -0.901 175.382 176.300 -0.029 0.000 1.334 77 D CA 0.549 54.527 54.000 -0.038 0.000 0.984 77 D CB -0.091 40.736 40.800 0.044 0.000 1.077 77 D HN 0.542 nan 8.370 nan 0.000 0.514 78 Y N 3.069 123.149 120.300 -0.366 0.000 2.496 78 Y HA 0.150 4.700 4.550 -0.000 0.000 0.334 78 Y C -0.174 175.735 175.900 0.014 0.000 1.080 78 Y CA -0.769 57.185 58.100 -0.244 0.000 1.355 78 Y CB 0.505 38.842 38.460 -0.205 0.000 1.193 78 Y HN 0.148 nan 8.280 nan 0.000 0.523 79 D N 9.438 129.632 120.400 -0.344 0.000 2.412 79 D HA 0.251 4.890 4.640 -0.000 0.000 0.224 79 D C -1.914 173.955 176.300 -0.719 0.000 1.093 79 D CA -2.605 51.153 54.000 -0.404 0.000 0.850 79 D CB 1.551 42.261 40.800 -0.150 0.000 1.046 79 D HN 0.385 nan 8.370 nan 0.000 0.507 80 P HA -0.104 nan 4.420 nan 0.000 0.225 80 P C 0.427 177.597 177.300 -0.216 0.000 1.148 80 P CA 0.601 63.318 63.100 -0.639 0.000 0.779 80 P CB 0.493 32.057 31.700 -0.226 0.000 0.780 81 N N -0.225 118.367 118.700 -0.179 0.000 2.412 81 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 81 N C 0.678 176.147 175.510 -0.069 0.000 1.101 81 N CA 0.435 53.434 53.050 -0.085 0.000 0.881 81 N CB 0.183 38.630 38.487 -0.068 0.000 0.969 81 N HN 0.380 nan 8.380 nan 0.000 0.459 82 E N 1.439 121.586 120.200 -0.088 0.000 2.109 82 E HA 0.149 4.499 4.350 -0.000 0.000 0.278 82 E C -0.745 175.818 176.600 -0.061 0.000 0.954 82 E CA -0.519 55.843 56.400 -0.064 0.000 0.779 82 E CB 0.844 30.512 29.700 -0.054 0.000 1.093 82 E HN -0.253 nan 8.360 nan 0.000 0.401 83 K N 1.637 121.994 120.400 -0.073 0.000 2.118 83 K HA 0.194 4.514 4.320 -0.000 0.000 0.267 83 K C -0.504 175.963 176.600 -0.221 0.000 0.991 83 K CA -0.444 55.779 56.287 -0.106 0.000 0.916 83 K CB 1.623 34.089 32.500 -0.058 0.000 1.041 83 K HN 0.408 nan 8.250 nan 0.000 0.455 84 S N 1.914 117.374 115.700 -0.399 0.000 2.564 84 S HA 0.104 4.574 4.470 -0.000 0.000 0.278 84 S C 0.643 175.017 174.600 -0.377 0.000 1.333 84 S CA -0.001 57.804 58.200 -0.659 0.000 1.048 84 S CB 0.451 62.865 63.200 -1.310 0.000 0.900 84 S HN 0.597 nan 8.310 nan 0.000 0.505 85 K N 2.317 122.515 120.400 -0.336 0.000 2.358 85 K HA 0.190 4.510 4.320 -0.000 0.000 0.197 85 K C -0.033 176.560 176.600 -0.011 0.000 1.025 85 K CA -0.079 56.131 56.287 -0.130 0.000 1.104 85 K CB 0.040 32.496 32.500 -0.074 0.000 0.855 85 K HN 0.817 nan 8.250 nan 0.000 0.531 86 H N 0.558 119.573 119.070 -0.090 0.000 2.707 86 H HA 0.140 4.696 4.556 -0.000 0.000 0.359 86 H C -0.405 174.922 175.328 -0.002 0.000 1.113 86 H CA 0.024 56.057 56.048 -0.025 0.000 1.422 86 H CB 0.879 30.691 29.762 0.084 0.000 1.443 86 H HN -0.096 nan 8.280 nan 0.000 0.591 87 K N 1.856 122.307 120.400 0.084 0.000 2.444 87 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 87 K C -1.421 175.132 176.600 -0.079 0.000 0.993 87 K CA -0.751 55.576 56.287 0.067 0.000 0.847 87 K CB 2.072 34.587 32.500 0.026 0.000 1.340 87 K HN 0.273 nan 8.250 nan 0.000 0.446 88 F N 1.103 121.025 119.950 -0.046 0.000 2.577 88 F HA 0.555 5.082 4.527 -0.000 0.000 0.318 88 F C -0.299 175.476 175.800 -0.043 0.000 1.065 88 F CA -0.850 57.109 58.000 -0.068 0.000 0.929 88 F CB 2.161 41.112 39.000 -0.081 0.000 1.237 88 F HN 0.283 nan 8.300 nan 0.000 0.468 89 M N 2.802 122.475 119.600 0.122 0.000 2.327 89 M HA 0.656 5.136 4.480 -0.000 0.000 0.298 89 M C -2.131 174.222 176.300 0.089 0.000 1.065 89 M CA -0.600 54.741 55.300 0.068 0.000 0.916 89 M CB 1.680 34.280 32.600 0.001 0.000 1.630 89 M HN 0.272 nan 8.290 nan 0.000 0.442 90 V N 5.183 125.142 119.914 0.074 0.000 2.313 90 V HA 0.372 4.492 4.120 -0.000 0.000 0.278 90 V C -0.495 175.643 176.094 0.073 0.000 1.017 90 V CA -0.534 61.817 62.300 0.085 0.000 0.823 90 V CB 1.274 33.129 31.823 0.054 0.000 1.010 90 V HN 0.833 nan 8.190 nan 0.000 0.443 91 Q N 3.021 122.863 119.800 0.070 0.000 2.241 91 Q HA 0.679 5.019 4.340 -0.000 0.000 0.254 91 Q C -0.028 176.096 176.000 0.206 0.000 0.917 91 Q CA -0.422 55.424 55.803 0.071 0.000 0.919 91 Q CB 2.372 31.078 28.738 -0.053 0.000 1.237 91 Q HN 0.890 nan 8.270 nan 0.000 0.434 92 T N -0.624 114.063 114.554 0.221 0.000 2.896 92 T HA 0.825 5.175 4.350 -0.000 0.000 0.297 92 T C -0.703 174.074 174.700 0.129 0.000 1.108 92 T CA -0.772 61.475 62.100 0.245 0.000 1.004 92 T CB 1.517 70.435 68.868 0.084 0.000 1.159 92 T HN 0.607 nan 8.240 nan 0.000 0.499 93 I N 0.432 121.000 120.570 -0.005 0.000 2.841 93 I HA 0.577 4.747 4.170 -0.000 0.000 0.298 93 I C -1.468 174.520 176.117 -0.216 0.000 1.304 93 I CA -1.521 59.687 61.300 -0.154 0.000 1.019 93 I CB 1.780 39.665 38.000 -0.192 0.000 1.282 93 I HN 0.775 nan 8.210 nan 0.000 0.432 94 F N 4.874 124.805 119.950 -0.032 0.000 2.518 94 F HA 0.405 4.932 4.527 -0.000 0.000 0.359 94 F C 1.132 176.882 175.800 -0.084 0.000 1.118 94 F CA -0.056 57.922 58.000 -0.035 0.000 1.287 94 F CB 0.830 39.817 39.000 -0.023 0.000 1.132 94 F HN 0.493 nan 8.300 nan 0.000 0.587 95 A N 5.582 128.485 122.820 0.140 0.000 2.492 95 A HA 0.344 4.664 4.320 -0.000 0.000 0.254 95 A C -1.961 175.626 177.584 0.005 0.000 1.091 95 A CA -1.210 50.835 52.037 0.013 0.000 0.768 95 A CB -0.718 18.290 19.000 0.013 0.000 1.028 95 A HN 0.482 nan 8.150 nan 0.000 0.498 96 P HA 0.446 nan 4.420 nan 0.000 0.277 96 P C -2.243 175.034 177.300 -0.039 0.000 1.271 96 P CA -1.017 62.057 63.100 -0.043 0.000 0.795 96 P CB -0.700 30.957 31.700 -0.071 0.000 1.101 101 D N 0.760 121.147 120.400 -0.021 0.000 2.787 101 D HA 0.401 5.041 4.640 -0.000 0.000 0.246 101 D C 0.438 176.725 176.300 -0.022 0.000 1.150 101 D CA -0.326 53.667 54.000 -0.012 0.000 0.864 101 D CB 1.472 42.271 40.800 -0.001 0.000 1.481 101 D HN 0.038 nan 8.370 nan 0.000 0.509 102 M N 1.851 121.449 119.600 -0.003 0.000 2.349 102 M HA -0.045 4.435 4.480 -0.000 0.000 0.266 102 M C 1.517 177.878 176.300 0.102 0.000 1.076 102 M CA 0.794 56.097 55.300 0.005 0.000 1.126 102 M CB -0.471 32.164 32.600 0.060 0.000 1.392 102 M HN 0.454 nan 8.290 nan 0.000 0.440 103 E N 1.033 121.298 120.200 0.108 0.000 2.023 103 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 103 E C 2.136 178.791 176.600 0.092 0.000 1.003 103 E CA 1.731 58.207 56.400 0.127 0.000 0.809 103 E CB -0.549 29.195 29.700 0.073 0.000 0.755 103 E HN 0.461 nan 8.360 nan 0.000 0.449 104 A N 1.080 123.921 122.820 0.035 0.000 1.986 104 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 104 A C 2.635 180.205 177.584 -0.023 0.000 1.171 104 A CA 1.729 53.771 52.037 0.009 0.000 0.640 104 A CB -0.694 18.302 19.000 -0.007 0.000 0.811 104 A HN 0.146 nan 8.150 nan 0.000 0.451 105 V N -2.314 117.550 119.914 -0.084 0.000 2.270 105 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 105 V C 2.230 178.167 176.094 -0.263 0.000 1.043 105 V CA 1.872 64.029 62.300 -0.239 0.000 1.014 105 V CB -0.984 30.592 31.823 -0.411 0.000 0.645 105 V HN 0.833 nan 8.190 nan 0.000 0.447 106 W N 1.032 122.324 121.300 -0.014 0.000 2.425 106 W HA -0.106 4.554 4.660 -0.000 0.000 0.277 106 W C 2.447 178.962 176.519 -0.007 0.000 1.231 106 W CA 1.208 58.545 57.345 -0.013 0.000 1.248 106 W CB -0.140 29.307 29.460 -0.020 0.000 1.117 106 W HN 0.304 nan 8.180 nan 0.000 0.568 107 K N -0.160 120.340 120.400 0.168 0.000 2.243 107 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 107 K C 1.558 178.200 176.600 0.070 0.000 1.051 107 K CA 1.058 57.412 56.287 0.111 0.000 0.970 107 K CB -0.344 32.203 32.500 0.077 0.000 0.755 107 K HN -0.047 nan 8.250 nan 0.000 0.465 108 E N 1.192 121.415 120.200 0.039 0.000 2.358 108 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 108 E C 0.051 176.661 176.600 0.016 0.000 1.010 108 E CA 0.348 56.756 56.400 0.014 0.000 0.856 108 E CB 0.149 29.841 29.700 -0.014 0.000 0.795 108 E HN 0.443 nan 8.360 nan 0.000 0.504 109 A N 1.900 124.740 122.820 0.033 0.000 2.524 109 A HA 0.041 4.361 4.320 -0.000 0.000 0.250 109 A C 0.138 177.759 177.584 0.061 0.000 1.078 109 A CA 0.251 52.314 52.037 0.043 0.000 0.761 109 A CB 0.038 19.095 19.000 0.094 0.000 1.012 109 A HN -0.053 nan 8.150 nan 0.000 0.500 110 K N 3.440 123.868 120.400 0.046 0.000 2.185 110 K HA 0.295 4.615 4.320 -0.000 0.000 0.271 110 K C -1.734 174.898 176.600 0.054 0.000 1.013 110 K CA -1.674 54.639 56.287 0.044 0.000 0.943 110 K CB 0.875 33.396 32.500 0.035 0.000 0.998 110 K HN 0.384 nan 8.250 nan 0.000 0.468 111 P HA -0.138 nan 4.420 nan 0.000 0.221 111 P C -0.067 177.261 177.300 0.048 0.000 1.150 111 P CA 1.066 64.196 63.100 0.051 0.000 0.800 111 P CB 0.145 31.868 31.700 0.039 0.000 0.787 112 D N 0.396 120.822 120.400 0.043 0.000 2.311 112 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 112 D C 1.398 177.730 176.300 0.053 0.000 0.972 112 D CA 0.939 54.965 54.000 0.043 0.000 0.887 112 D CB -0.891 39.932 40.800 0.039 0.000 0.915 112 D HN 0.372 nan 8.370 nan 0.000 0.497 113 E N -0.189 120.045 120.200 0.058 0.000 2.385 113 E HA 0.113 4.463 4.350 -0.000 0.000 0.194 113 E C 0.627 177.256 176.600 0.049 0.000 1.013 113 E CA -0.059 56.380 56.400 0.065 0.000 0.866 113 E CB 0.528 30.265 29.700 0.061 0.000 0.832 113 E HN 0.282 nan 8.360 nan 0.000 0.500 114 L N 1.564 122.824 121.223 0.061 0.000 2.312 114 L HA 0.375 4.714 4.340 -0.000 0.000 0.281 114 L C -0.121 176.776 176.870 0.045 0.000 1.070 114 L CA -0.218 54.670 54.840 0.080 0.000 0.805 114 L CB 1.014 43.142 42.059 0.114 0.000 1.174 114 L HN -0.041 nan 8.230 nan 0.000 0.434 115 M N 2.912 122.532 119.600 0.034 0.000 2.535 115 M HA 0.437 4.917 4.480 -0.000 0.000 0.314 115 M C -1.390 174.929 176.300 0.031 0.000 1.153 115 M CA -0.623 54.683 55.300 0.010 0.000 0.924 115 M CB 2.395 34.967 32.600 -0.047 0.000 1.710 115 M HN 0.362 nan 8.290 nan 0.000 0.451 116 D N 0.789 121.202 120.400 0.021 0.000 2.738 116 D HA 0.548 5.188 4.640 -0.000 0.000 0.237 116 D C -1.334 174.976 176.300 0.016 0.000 1.123 116 D CA -0.261 53.752 54.000 0.022 0.000 0.856 116 D CB 2.445 43.254 40.800 0.015 0.000 1.552 116 D HN 0.443 nan 8.370 nan 0.000 0.480 117 S N 0.945 116.656 115.700 0.019 0.000 2.513 117 S HA 0.524 4.994 4.470 -0.000 0.000 0.299 117 S C -0.344 174.272 174.600 0.026 0.000 1.087 117 S CA -0.878 57.332 58.200 0.015 0.000 1.012 117 S CB 2.070 65.274 63.200 0.006 0.000 1.044 117 S HN 0.169 nan 8.310 nan 0.000 0.485 118 K N 1.632 122.048 120.400 0.026 0.000 2.207 118 K HA 0.703 5.022 4.320 -0.000 0.000 0.255 118 K C -1.428 175.199 176.600 0.045 0.000 0.941 118 K CA -0.607 55.704 56.287 0.039 0.000 0.825 118 K CB 1.315 33.831 32.500 0.027 0.000 1.119 118 K HN 0.357 nan 8.250 nan 0.000 0.430 119 L N 1.637 122.906 121.223 0.077 0.000 2.381 119 L HA 0.526 4.866 4.340 -0.000 0.000 0.268 119 L C -0.355 176.585 176.870 0.117 0.000 0.997 119 L CA -0.758 54.128 54.840 0.078 0.000 0.818 119 L CB 1.867 43.960 42.059 0.056 0.000 1.310 119 L HN 0.474 nan 8.230 nan 0.000 0.416 120 R N 1.286 121.841 120.500 0.091 0.000 2.368 120 R HA 0.585 4.925 4.340 -0.000 0.000 0.302 120 R C -1.070 175.318 176.300 0.145 0.000 1.002 120 R CA -0.485 55.672 56.100 0.096 0.000 0.929 120 R CB 0.944 31.274 30.300 0.049 0.000 1.073 120 R HN 0.756 nan 8.270 nan 0.000 0.464 121 C N 3.637 123.059 119.300 0.202 0.000 2.539 121 C HA 0.490 4.950 4.460 -0.000 0.000 0.392 121 C C -0.195 174.874 174.990 0.132 0.000 1.269 121 C CA -0.641 58.565 59.018 0.314 0.000 2.250 121 C CB 0.659 28.688 27.740 0.481 0.000 2.584 121 C HN 0.513 nan 8.230 nan 0.000 0.589 122 V N 3.147 123.237 119.914 0.294 0.000 2.623 122 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 122 V C -0.991 175.424 176.094 0.534 0.000 1.054 122 V CA -0.365 62.059 62.300 0.208 0.000 0.882 122 V CB 1.228 33.145 31.823 0.156 0.000 1.002 122 V HN 0.624 nan 8.190 nan 0.000 0.424 123 F N 2.678 122.782 119.950 0.257 0.000 2.385 123 F HA 0.622 5.149 4.527 -0.000 0.000 0.360 123 F C 0.404 176.367 175.800 0.272 0.000 1.122 123 F CA -1.307 56.862 58.000 0.283 0.000 1.090 123 F CB 1.126 40.212 39.000 0.143 0.000 1.150 123 F HN 0.591 nan 8.300 nan 0.000 0.472 124 E N 2.752 123.209 120.200 0.428 0.000 2.221 124 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 124 E C -1.212 175.500 176.600 0.187 0.000 0.933 124 E CA -0.849 55.712 56.400 0.268 0.000 0.809 124 E CB 2.088 31.891 29.700 0.173 0.000 1.190 124 E HN 0.587 nan 8.360 nan 0.000 0.406 125 M N 0.000 119.688 119.600 0.146 0.000 2.572 125 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 125 M CA 0.000 55.330 55.300 0.051 0.000 0.988 125 M CB 0.000 32.690 32.600 0.150 0.000 1.302 125 M HN 0.000 nan 8.290 nan 0.000 0.411