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 1nvj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AETKIVVGPQ PFSVGEEYPW LAERDEDGAV VTFTGKVRXX XXXXXXNALT DATA SEQUENCE LEHYPGMTEK ALAEIVDEAR NRWPLGRVTV IHRIGELWPG DEIVFVGVTS DATA SEQUENCE AHRSSAFEAG QFIMDYLKTR APFWKR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 3 E N 0.205 120.448 120.200 0.072 0.000 2.319 3 E HA 0.573 4.924 4.350 0.001 0.000 0.268 3 E C -0.777 175.994 176.600 0.284 0.000 1.050 3 E CA -0.241 56.281 56.400 0.204 0.000 0.878 3 E CB 1.382 31.303 29.700 0.369 0.000 1.066 3 E HN 0.486 nan 8.360 nan 0.000 0.406 4 T N 2.467 117.168 114.554 0.246 0.000 2.809 4 T HA 0.239 4.590 4.350 0.001 0.000 0.284 4 T C -0.580 174.201 174.700 0.135 0.000 0.992 4 T CA -0.669 61.555 62.100 0.207 0.000 0.957 4 T CB 0.921 69.861 68.868 0.120 0.000 0.942 4 T HN 0.233 nan 8.240 nan 0.000 0.439 5 K N 4.423 124.875 120.400 0.086 0.000 2.263 5 K HA 0.504 4.824 4.320 0.001 0.000 0.272 5 K C -0.916 175.671 176.600 -0.022 0.000 1.033 5 K CA -0.691 55.534 56.287 -0.104 0.000 0.884 5 K CB 0.440 32.705 32.500 -0.391 0.000 1.107 5 K HN 0.376 nan 8.250 nan 0.000 0.460 6 I N 5.519 126.079 120.570 -0.016 0.000 2.410 6 I HA 0.314 4.484 4.170 0.001 0.000 0.286 6 I C -0.722 175.402 176.117 0.011 0.000 1.009 6 I CA -0.914 60.398 61.300 0.020 0.000 1.111 6 I CB 1.380 39.404 38.000 0.040 0.000 1.262 6 I HN 0.323 nan 8.210 nan 0.000 0.443 7 V N 6.874 126.804 119.914 0.027 0.000 2.638 7 V HA 0.601 4.722 4.120 0.001 0.000 0.306 7 V C -0.269 175.865 176.094 0.067 0.000 1.052 7 V CA -0.713 61.604 62.300 0.028 0.000 0.885 7 V CB 2.900 34.725 31.823 0.005 0.000 0.999 7 V HN 0.419 nan 8.190 nan 0.000 0.424 8 V N 2.903 122.848 119.914 0.053 0.000 2.577 8 V HA 1.022 5.143 4.120 0.001 0.000 0.303 8 V C 0.321 176.407 176.094 -0.014 0.000 1.042 8 V CA 0.123 62.446 62.300 0.039 0.000 0.872 8 V CB 1.548 33.365 31.823 -0.010 0.000 0.998 8 V HN 1.205 nan 8.190 nan 0.000 0.423 9 G N 4.785 113.585 108.800 0.001 0.000 2.368 9 G HA2 0.504 4.464 3.960 0.001 0.000 0.293 9 G HA3 0.504 4.464 3.960 0.001 0.000 0.293 9 G C -2.850 172.066 174.900 0.026 0.000 1.467 9 G CA -0.389 44.713 45.100 0.004 0.000 0.804 9 G HN 0.370 nan 8.290 nan 0.000 0.535 10 P HA 0.011 nan 4.420 nan 0.000 0.229 10 P C 0.490 177.802 177.300 0.021 0.000 1.160 10 P CA 0.666 63.781 63.100 0.026 0.000 0.777 10 P CB 0.287 32.004 31.700 0.028 0.000 0.814 11 Q N 1.226 121.041 119.800 0.025 0.000 2.392 11 Q HA 0.199 4.540 4.340 0.001 0.000 0.262 11 Q C -2.119 173.878 176.000 -0.006 0.000 1.003 11 Q CA -1.382 54.428 55.803 0.011 0.000 0.888 11 Q CB -1.116 27.633 28.738 0.018 0.000 1.260 11 Q HN 0.154 nan 8.270 nan 0.000 0.435 12 P HA -0.034 nan 4.420 nan 0.000 0.267 12 P C -1.138 176.106 177.300 -0.094 0.000 1.200 12 P CA 0.058 63.063 63.100 -0.158 0.000 0.772 12 P CB 0.287 31.895 31.700 -0.153 0.000 0.855 13 F N -0.815 119.092 119.950 -0.071 0.000 2.497 13 F HA 0.768 5.295 4.527 0.001 0.000 0.331 13 F C 0.083 175.806 175.800 -0.128 0.000 1.060 13 F CA -1.450 56.489 58.000 -0.102 0.000 0.989 13 F CB 0.951 39.879 39.000 -0.120 0.000 1.245 13 F HN 0.186 nan 8.300 nan 0.000 0.486 14 S N 1.157 116.940 115.700 0.137 0.000 2.605 14 S HA 0.458 4.929 4.470 0.001 0.000 0.308 14 S C 0.283 174.869 174.600 -0.024 0.000 1.113 14 S CA -0.629 57.587 58.200 0.027 0.000 1.049 14 S CB 1.297 64.486 63.200 -0.018 0.000 1.001 14 S HN 0.649 nan 8.310 nan 0.000 0.480 15 V N 5.395 125.268 119.914 -0.069 0.000 2.407 15 V HA -0.042 4.079 4.120 0.001 0.000 0.248 15 V C 2.647 178.680 176.094 -0.103 0.000 1.055 15 V CA 2.508 64.651 62.300 -0.262 0.000 1.049 15 V CB -1.127 30.599 31.823 -0.161 0.000 0.662 15 V HN 0.968 nan 8.190 nan 0.000 0.455 16 G N -0.743 108.032 108.800 -0.041 0.000 2.448 16 G HA2 -0.223 3.737 3.960 0.001 0.000 0.219 16 G HA3 -0.223 3.737 3.960 0.001 0.000 0.219 16 G C 1.462 176.390 174.900 0.046 0.000 1.127 16 G CA 0.796 45.899 45.100 0.005 0.000 0.766 16 G HN 0.586 nan 8.290 nan 0.000 0.552 17 E N -0.069 120.139 120.200 0.014 0.000 2.230 17 E HA -0.015 4.336 4.350 0.001 0.000 0.192 17 E C 2.250 178.873 176.600 0.038 0.000 0.987 17 E CA 0.444 56.860 56.400 0.026 0.000 0.841 17 E CB 0.119 29.821 29.700 0.004 0.000 0.783 17 E HN 0.309 nan 8.360 nan 0.000 0.481 18 E N -0.018 120.174 120.200 -0.012 0.000 2.230 18 E HA -0.120 4.230 4.350 0.001 0.000 0.192 18 E C 1.618 178.313 176.600 0.159 0.000 0.987 18 E CA 0.451 56.855 56.400 0.007 0.000 0.841 18 E CB -0.082 29.480 29.700 -0.230 0.000 0.783 18 E HN 0.349 nan 8.360 nan 0.000 0.481 19 Y N 2.164 122.494 120.300 0.051 0.000 2.163 19 Y HA -0.076 4.474 4.550 0.001 0.000 0.288 19 Y C -0.839 175.130 175.900 0.115 0.000 1.136 19 Y CA 1.440 59.607 58.100 0.111 0.000 1.147 19 Y CB -0.976 37.523 38.460 0.065 0.000 0.987 19 Y HN 0.038 nan 8.280 nan 0.000 0.509 20 P HA -0.202 nan 4.420 nan 0.000 0.216 20 P C 0.978 178.255 177.300 -0.037 0.000 1.150 20 P CA 2.081 65.189 63.100 0.013 0.000 0.837 20 P CB -0.387 31.385 31.700 0.119 0.000 0.786 21 W N 0.189 121.430 121.300 -0.098 0.000 2.378 21 W HA -0.116 4.545 4.660 0.001 0.000 0.313 21 W C 2.012 178.460 176.519 -0.119 0.000 1.197 21 W CA 0.801 58.099 57.345 -0.079 0.000 1.304 21 W CB -1.074 28.364 29.460 -0.037 0.000 1.148 21 W HN -0.205 nan 8.180 nan 0.000 0.494 22 L N 1.624 122.874 121.223 0.045 0.000 2.043 22 L HA -0.135 4.205 4.340 0.001 0.000 0.212 22 L C 2.081 178.707 176.870 -0.406 0.000 1.075 22 L CA 2.740 57.482 54.840 -0.163 0.000 0.752 22 L CB -1.099 40.974 42.059 0.023 0.000 0.891 22 L HN 0.100 nan 8.230 nan 0.000 0.432 23 A N -1.998 120.519 122.820 -0.506 0.000 2.423 23 A HA 0.126 4.447 4.320 0.001 0.000 0.246 23 A C 1.839 179.235 177.584 -0.313 0.000 1.278 23 A CA 0.476 52.230 52.037 -0.470 0.000 0.903 23 A CB -0.351 18.205 19.000 -0.740 0.000 0.997 23 A HN 0.445 nan 8.150 nan 0.000 0.510 24 E N 1.280 121.283 120.200 -0.329 0.000 2.072 24 E HA -0.092 4.259 4.350 0.001 0.000 0.191 24 E C 0.833 177.315 176.600 -0.197 0.000 0.985 24 E CA 0.953 57.209 56.400 -0.238 0.000 0.801 24 E CB -0.145 29.391 29.700 -0.274 0.000 0.750 24 E HN 0.550 nan 8.360 nan 0.000 0.452 25 R N 1.440 121.799 120.500 -0.234 0.000 2.389 25 R HA 0.049 4.389 4.340 0.001 0.000 0.295 25 R C 0.307 176.527 176.300 -0.133 0.000 1.075 25 R CA 0.052 56.047 56.100 -0.174 0.000 1.005 25 R CB 0.553 30.739 30.300 -0.190 0.000 0.987 25 R HN 0.155 nan 8.270 nan 0.000 0.452 26 D N 2.462 122.803 120.400 -0.098 0.000 2.149 26 D HA -0.201 4.439 4.640 0.001 0.000 0.198 26 D C 1.691 177.941 176.300 -0.083 0.000 0.990 26 D CA 1.479 55.432 54.000 -0.078 0.000 0.839 26 D CB 0.150 40.916 40.800 -0.058 0.000 0.948 26 D HN 0.641 nan 8.370 nan 0.000 0.460 27 E N 0.598 120.745 120.200 -0.087 0.000 2.338 27 E HA -0.144 4.206 4.350 0.001 0.000 0.197 27 E C -0.210 176.320 176.600 -0.116 0.000 1.007 27 E CA 0.691 57.036 56.400 -0.091 0.000 0.849 27 E CB -0.216 29.439 29.700 -0.075 0.000 0.774 27 E HN 0.160 nan 8.360 nan 0.000 0.506 28 D N 1.481 121.805 120.400 -0.127 0.000 2.631 28 D HA 0.183 4.824 4.640 0.001 0.000 0.227 28 D C 0.773 176.995 176.300 -0.129 0.000 1.146 28 D CA 0.021 53.936 54.000 -0.141 0.000 1.009 28 D CB 0.544 41.242 40.800 -0.170 0.000 1.057 28 D HN 0.296 nan 8.370 nan 0.000 0.509 29 G N 0.053 108.777 108.800 -0.128 0.000 2.985 29 G HA2 0.273 4.234 3.960 0.001 0.000 0.209 29 G HA3 0.273 4.234 3.960 0.001 0.000 0.209 29 G C 0.519 175.370 174.900 -0.082 0.000 1.165 29 G CA -0.113 44.928 45.100 -0.098 0.000 0.776 29 G HN 0.441 nan 8.290 nan 0.000 0.541 30 A N 0.145 122.904 122.820 -0.102 0.000 2.353 30 A HA 0.668 4.988 4.320 0.001 0.000 0.299 30 A C -1.320 176.194 177.584 -0.118 0.000 1.089 30 A CA -0.385 51.596 52.037 -0.093 0.000 0.736 30 A CB 2.003 20.947 19.000 -0.093 0.000 1.195 30 A HN 0.227 nan 8.150 nan 0.000 0.447 31 V N 3.414 123.271 119.914 -0.095 0.000 2.443 31 V HA 0.441 4.562 4.120 0.001 0.000 0.293 31 V C -0.415 175.611 176.094 -0.114 0.000 1.021 31 V CA -0.546 61.707 62.300 -0.078 0.000 0.848 31 V CB 1.448 33.286 31.823 0.024 0.000 0.998 31 V HN 0.655 nan 8.190 nan 0.000 0.424 32 V N 4.414 124.201 119.914 -0.211 0.000 2.459 32 V HA 0.722 4.842 4.120 0.001 0.000 0.295 32 V C 0.351 176.365 176.094 -0.132 0.000 1.029 32 V CA -0.254 61.876 62.300 -0.284 0.000 0.874 32 V CB 2.223 33.707 31.823 -0.564 0.000 0.985 32 V HN 1.017 nan 8.190 nan 0.000 0.438 33 T N 1.905 116.439 114.554 -0.033 0.000 2.908 33 T HA 0.775 5.125 4.350 0.001 0.000 0.290 33 T C -1.111 173.628 174.700 0.065 0.000 1.034 33 T CA -0.587 61.492 62.100 -0.034 0.000 1.010 33 T CB 1.926 70.895 68.868 0.169 0.000 1.068 33 T HN 0.397 nan 8.240 nan 0.000 0.481 34 F N 1.219 121.080 119.950 -0.149 0.000 2.540 34 F HA 0.667 5.194 4.527 0.001 0.000 0.317 34 F C -0.837 174.978 175.800 0.026 0.000 1.104 34 F CA -0.348 57.630 58.000 -0.037 0.000 0.913 34 F CB 2.310 41.280 39.000 -0.050 0.000 1.170 34 F HN 0.757 nan 8.300 nan 0.000 0.450 35 T N 4.325 118.360 114.554 -0.865 0.000 2.840 35 T HA 0.590 4.940 4.350 0.001 0.000 0.287 35 T C -0.190 173.987 174.700 -0.873 0.000 0.991 35 T CA -0.679 61.135 62.100 -0.477 0.000 0.964 35 T CB 1.327 70.171 68.868 -0.040 0.000 0.954 35 T HN 0.893 nan 8.240 nan 0.000 0.438 36 G N 2.567 111.164 108.800 -0.338 0.000 2.356 36 G HA2 0.651 4.612 3.960 0.001 0.000 0.322 36 G HA3 0.651 4.612 3.960 0.001 0.000 0.322 36 G C -0.698 174.195 174.900 -0.013 0.000 1.125 36 G CA -0.618 44.453 45.100 -0.049 0.000 0.885 36 G HN 0.530 nan 8.290 nan 0.000 0.467 37 K N 0.708 121.102 120.400 -0.010 0.000 2.238 37 K HA 0.521 4.842 4.320 0.001 0.000 0.239 37 K C -0.265 176.339 176.600 0.008 0.000 0.987 37 K CA -0.792 55.486 56.287 -0.014 0.000 0.857 37 K CB 2.598 35.083 32.500 -0.025 0.000 1.154 37 K HN 0.270 nan 8.250 nan 0.000 0.439 38 V N 3.804 123.718 119.914 -0.001 0.000 2.485 38 V HA 0.053 4.174 4.120 0.001 0.000 0.287 38 V C 0.599 176.704 176.094 0.019 0.000 1.022 38 V CA 0.026 62.331 62.300 0.007 0.000 1.067 38 V CB 0.021 31.844 31.823 0.001 0.000 0.967 38 V HN 0.585 nan 8.190 nan 0.000 0.479 49 A N 1.233 123.691 122.820 -0.603 0.000 2.478 49 A HA 0.514 4.835 4.320 0.001 0.000 0.327 49 A C -0.670 176.627 177.584 -0.479 0.000 1.431 49 A CA -0.041 51.432 52.037 -0.939 0.000 1.014 49 A CB -0.510 17.920 19.000 -0.949 0.000 1.143 49 A HN 0.424 nan 8.150 nan 0.000 0.532 50 L N 3.119 124.102 121.223 -0.399 0.000 2.513 50 L HA 0.253 4.594 4.340 0.001 0.000 0.272 50 L C 0.227 176.975 176.870 -0.203 0.000 1.187 50 L CA 1.308 56.016 54.840 -0.220 0.000 0.895 50 L CB 0.494 42.458 42.059 -0.159 0.000 1.147 50 L HN 0.567 nan 8.230 nan 0.000 0.483 51 T N 6.885 121.364 114.554 -0.125 0.000 2.772 51 T HA 0.455 4.805 4.350 0.001 0.000 0.288 51 T C -0.169 174.490 174.700 -0.069 0.000 0.994 51 T CA -0.383 61.662 62.100 -0.092 0.000 0.951 51 T CB 0.559 69.387 68.868 -0.065 0.000 0.933 51 T HN 0.408 nan 8.240 nan 0.000 0.447 52 L N 3.655 124.836 121.223 -0.071 0.000 2.295 52 L HA 0.530 4.871 4.340 0.001 0.000 0.285 52 L C 0.408 177.188 176.870 -0.149 0.000 1.035 52 L CA -0.578 54.209 54.840 -0.088 0.000 0.806 52 L CB 1.446 43.494 42.059 -0.018 0.000 1.214 52 L HN 0.606 nan 8.230 nan 0.000 0.426 53 E N 2.140 122.093 120.200 -0.412 0.000 2.320 53 E HA 0.511 4.861 4.350 0.001 0.000 0.264 53 E C -1.276 174.791 176.600 -0.888 0.000 0.923 53 E CA -0.738 55.316 56.400 -0.577 0.000 0.796 53 E CB 2.404 31.683 29.700 -0.703 0.000 1.262 53 E HN 0.547 nan 8.360 nan 0.000 0.428 54 H N -0.642 117.935 119.070 -0.822 0.000 2.942 54 H HA 0.237 4.794 4.556 0.001 0.000 0.316 54 H C -1.713 173.518 175.328 -0.161 0.000 1.323 54 H CA -0.797 54.845 56.048 -0.676 0.000 1.144 54 H CB 0.449 29.974 29.762 -0.395 0.000 1.866 54 H HN 0.513 nan 8.280 nan 0.000 0.545 55 Y N 2.389 122.512 120.300 -0.294 0.000 2.595 55 Y HA 0.353 4.903 4.550 0.001 0.000 0.336 55 Y C -2.537 173.170 175.900 -0.322 0.000 0.996 55 Y CA -3.117 54.884 58.100 -0.164 0.000 1.260 55 Y CB 0.363 38.856 38.460 0.055 0.000 1.108 55 Y HN 0.350 nan 8.280 nan 0.000 0.509 56 P HA 0.116 nan 4.420 nan 0.000 0.261 56 P C 0.811 178.136 177.300 0.042 0.000 1.183 56 P CA 2.142 65.190 63.100 -0.087 0.000 0.761 56 P CB 0.641 32.318 31.700 -0.040 0.000 0.785 57 G N 3.352 112.179 108.800 0.045 0.000 3.757 57 G HA2 -0.355 3.605 3.960 0.001 0.000 0.215 57 G HA3 -0.355 3.605 3.960 0.001 0.000 0.215 57 G C 1.136 175.970 174.900 -0.110 0.000 1.411 57 G CA 0.316 45.403 45.100 -0.022 0.000 0.896 57 G HN 0.390 nan 8.290 nan 0.000 0.581 58 M N 1.632 121.057 119.600 -0.292 0.000 2.229 58 M HA 0.011 4.491 4.480 0.001 0.000 0.264 58 M C 2.793 178.958 176.300 -0.224 0.000 1.063 58 M CA 2.610 57.665 55.300 -0.410 0.000 1.114 58 M CB -1.764 30.232 32.600 -1.007 0.000 1.387 58 M HN 0.770 nan 8.290 nan 0.000 0.420 59 T N -1.338 113.132 114.554 -0.139 0.000 2.896 59 T HA -0.088 4.262 4.350 0.001 0.000 0.263 59 T C 1.599 176.268 174.700 -0.052 0.000 1.050 59 T CA 1.358 63.380 62.100 -0.129 0.000 1.140 59 T CB 0.016 68.704 68.868 -0.301 0.000 0.877 59 T HN 0.274 nan 8.240 nan 0.000 0.457 60 E N 1.227 121.429 120.200 0.002 0.000 2.085 60 E HA -0.045 4.305 4.350 0.001 0.000 0.194 60 E C 2.215 178.821 176.600 0.011 0.000 0.994 60 E CA 1.212 57.630 56.400 0.029 0.000 0.801 60 E CB -0.226 29.498 29.700 0.040 0.000 0.743 60 E HN 0.609 nan 8.360 nan 0.000 0.453 61 K N 0.217 120.605 120.400 -0.021 0.000 2.057 61 K HA -0.126 4.194 4.320 0.001 0.000 0.207 61 K C 2.052 178.645 176.600 -0.011 0.000 1.049 61 K CA 1.260 57.533 56.287 -0.023 0.000 0.931 61 K CB -0.127 32.340 32.500 -0.055 0.000 0.714 61 K HN 0.154 nan 8.250 nan 0.000 0.440 62 A N 1.281 124.087 122.820 -0.023 0.000 1.898 62 A HA -0.096 4.224 4.320 0.001 0.000 0.216 62 A C 2.084 179.691 177.584 0.039 0.000 1.181 62 A CA 1.142 53.180 52.037 0.002 0.000 0.620 62 A CB -0.555 18.438 19.000 -0.013 0.000 0.819 62 A HN 0.296 nan 8.150 nan 0.000 0.442 63 L N -0.759 120.496 121.223 0.053 0.000 2.046 63 L HA -0.223 4.117 4.340 0.001 0.000 0.208 63 L C 3.099 180.013 176.870 0.073 0.000 1.077 63 L CA 1.251 56.143 54.840 0.086 0.000 0.747 63 L CB -0.808 41.319 42.059 0.114 0.000 0.896 63 L HN 0.451 nan 8.230 nan 0.000 0.432 64 A N 0.051 122.904 122.820 0.054 0.000 1.933 64 A HA -0.219 4.102 4.320 0.001 0.000 0.218 64 A C 2.167 179.781 177.584 0.050 0.000 1.175 64 A CA 1.701 53.768 52.037 0.050 0.000 0.628 64 A CB -0.405 18.616 19.000 0.035 0.000 0.814 64 A HN 0.467 nan 8.150 nan 0.000 0.444 65 E N -0.459 119.766 120.200 0.042 0.000 2.072 65 E HA -0.102 4.248 4.350 0.001 0.000 0.191 65 E C 1.846 178.482 176.600 0.059 0.000 0.985 65 E CA 1.099 57.523 56.400 0.041 0.000 0.801 65 E CB -0.241 29.476 29.700 0.030 0.000 0.750 65 E HN 0.694 nan 8.360 nan 0.000 0.452 66 I N 0.610 121.221 120.570 0.068 0.000 2.315 66 I HA -0.231 3.939 4.170 0.001 0.000 0.248 66 I C 2.217 178.440 176.117 0.177 0.000 1.117 66 I CA 0.664 62.015 61.300 0.085 0.000 1.404 66 I CB -0.040 37.987 38.000 0.045 0.000 1.071 66 I HN -0.004 nan 8.210 nan 0.000 0.419 67 V N 0.494 120.488 119.914 0.133 0.000 2.427 67 V HA -0.296 3.824 4.120 0.001 0.000 0.248 67 V C 2.100 178.260 176.094 0.111 0.000 1.051 67 V CA 2.187 64.568 62.300 0.135 0.000 1.048 67 V CB -0.584 31.300 31.823 0.101 0.000 0.666 67 V HN 0.424 nan 8.190 nan 0.000 0.456 68 D N -0.084 120.363 120.400 0.079 0.000 2.117 68 D HA -0.209 4.431 4.640 0.001 0.000 0.197 68 D C 2.123 178.439 176.300 0.027 0.000 0.987 68 D CA 1.273 55.301 54.000 0.047 0.000 0.829 68 D CB -0.009 40.811 40.800 0.033 0.000 0.961 68 D HN 0.408 nan 8.370 nan 0.000 0.460 69 E N 0.144 120.371 120.200 0.045 0.000 2.077 69 E HA -0.108 4.243 4.350 0.001 0.000 0.193 69 E C 1.850 178.383 176.600 -0.111 0.000 0.989 69 E CA 1.471 57.868 56.400 -0.006 0.000 0.800 69 E CB -0.607 29.142 29.700 0.081 0.000 0.746 69 E HN 0.275 nan 8.360 nan 0.000 0.452 70 A N 0.834 123.670 122.820 0.028 0.000 1.908 70 A HA -0.210 4.110 4.320 0.001 0.000 0.218 70 A C 2.220 179.856 177.584 0.086 0.000 1.181 70 A CA 1.799 53.873 52.037 0.062 0.000 0.627 70 A CB -0.529 18.634 19.000 0.272 0.000 0.818 70 A HN 0.249 nan 8.150 nan 0.000 0.445 71 R N -0.357 120.174 120.500 0.052 0.000 2.148 71 R HA -0.082 4.258 4.340 0.001 0.000 0.227 71 R C 1.758 178.034 176.300 -0.040 0.000 1.103 71 R CA 1.416 57.536 56.100 0.035 0.000 0.983 71 R CB -0.446 29.874 30.300 0.032 0.000 0.874 71 R HN 0.702 nan 8.270 nan 0.000 0.451 72 N N 0.285 118.923 118.700 -0.104 0.000 2.309 72 N HA -0.097 4.643 4.740 0.001 0.000 0.182 72 N C 1.565 176.909 175.510 -0.278 0.000 1.018 72 N CA 0.669 53.623 53.050 -0.160 0.000 0.876 72 N CB 0.100 38.492 38.487 -0.159 0.000 0.972 72 N HN 0.190 nan 8.380 nan 0.000 0.434 73 R N -1.097 119.127 120.500 -0.460 0.000 2.206 73 R HA 0.130 4.471 4.340 0.001 0.000 0.198 73 R C -0.082 175.688 176.300 -0.883 0.000 0.986 73 R CA 0.468 56.037 56.100 -0.886 0.000 1.029 73 R CB 0.496 29.756 30.300 -1.734 0.000 0.966 73 R HN 0.141 nan 8.270 nan 0.000 0.487 74 W N 1.510 122.735 121.300 -0.126 0.000 3.032 74 W HA 0.322 4.982 4.660 0.001 0.000 0.335 74 W C -2.565 173.927 176.519 -0.046 0.000 1.154 74 W CA -2.550 54.749 57.345 -0.077 0.000 1.204 74 W CB 1.167 30.582 29.460 -0.075 0.000 1.416 74 W HN -0.267 nan 8.180 nan 0.000 0.521 75 P HA 0.224 nan 4.420 nan 0.000 0.273 75 P C -0.448 176.926 177.300 0.124 0.000 1.428 75 P CA 0.391 63.572 63.100 0.134 0.000 0.995 75 P CB 0.393 32.179 31.700 0.144 0.000 1.286 76 L N 2.125 123.401 121.223 0.088 0.000 2.334 76 L HA 0.663 5.003 4.340 0.001 0.000 0.270 76 L C 1.473 178.346 176.870 0.005 0.000 1.018 76 L CA -0.607 54.259 54.840 0.044 0.000 0.811 76 L CB 1.614 43.705 42.059 0.054 0.000 1.271 76 L HN 0.286 nan 8.230 nan 0.000 0.443 77 G N 0.718 109.497 108.800 -0.035 0.000 3.365 77 G HA2 0.321 4.282 3.960 0.001 0.000 0.185 77 G HA3 0.321 4.282 3.960 0.001 0.000 0.185 77 G C -0.042 174.813 174.900 -0.077 0.000 1.565 77 G CA -0.633 44.425 45.100 -0.069 0.000 0.984 77 G HN 0.454 nan 8.290 nan 0.000 0.604 78 R N -0.883 119.525 120.500 -0.154 0.000 2.643 78 R HA 0.451 4.791 4.340 0.001 0.000 0.270 78 R C -1.067 175.210 176.300 -0.038 0.000 1.061 78 R CA 0.028 56.028 56.100 -0.167 0.000 1.107 78 R CB 1.149 31.144 30.300 -0.507 0.000 0.999 78 R HN 0.140 nan 8.270 nan 0.000 0.460 79 V N 1.378 121.356 119.914 0.106 0.000 2.808 79 V HA 0.296 4.417 4.120 0.001 0.000 0.308 79 V C -0.548 175.686 176.094 0.233 0.000 1.099 79 V CA -0.736 61.636 62.300 0.120 0.000 0.920 79 V CB 2.560 34.430 31.823 0.077 0.000 1.014 79 V HN 0.785 nan 8.190 nan 0.000 0.425 80 T N 3.402 118.051 114.554 0.159 0.000 2.841 80 T HA 0.651 5.001 4.350 0.001 0.000 0.285 80 T C -0.845 173.870 174.700 0.026 0.000 0.991 80 T CA -0.416 61.775 62.100 0.152 0.000 0.966 80 T CB 1.644 70.688 68.868 0.293 0.000 0.962 80 T HN 0.384 nan 8.240 nan 0.000 0.438 81 V N 5.148 125.086 119.914 0.041 0.000 2.483 81 V HA 0.597 4.717 4.120 0.001 0.000 0.297 81 V C -0.545 175.578 176.094 0.049 0.000 1.027 81 V CA -0.748 61.567 62.300 0.025 0.000 0.855 81 V CB 1.484 33.343 31.823 0.059 0.000 0.995 81 V HN 0.799 nan 8.190 nan 0.000 0.424 82 I N 4.421 125.002 120.570 0.018 0.000 2.498 82 I HA 0.549 4.719 4.170 0.001 0.000 0.290 82 I C -0.858 175.264 176.117 0.008 0.000 1.032 82 I CA -0.530 60.765 61.300 -0.009 0.000 1.073 82 I CB 2.109 40.008 38.000 -0.168 0.000 1.251 82 I HN 0.583 nan 8.210 nan 0.000 0.426 83 H N 6.065 125.133 119.070 -0.004 0.000 2.679 83 H HA 0.528 5.084 4.556 0.001 0.000 0.360 83 H C -1.013 174.296 175.328 -0.032 0.000 1.105 83 H CA -0.683 55.316 56.048 -0.083 0.000 1.196 83 H CB 2.269 31.837 29.762 -0.323 0.000 1.636 83 H HN 0.546 nan 8.280 nan 0.000 0.531 84 R N 3.364 123.913 120.500 0.082 0.000 2.500 84 R HA 0.458 4.799 4.340 0.001 0.000 0.277 84 R C 0.241 176.615 176.300 0.123 0.000 1.026 84 R CA -0.579 55.582 56.100 0.101 0.000 1.058 84 R CB 1.330 31.655 30.300 0.043 0.000 1.078 84 R HN 0.556 nan 8.270 nan 0.000 0.509 85 I N -2.664 117.941 120.570 0.059 0.000 3.294 85 I HA 0.830 5.001 4.170 0.001 0.000 0.311 85 I C 0.387 176.514 176.117 0.018 0.000 1.111 85 I CA -0.775 60.549 61.300 0.039 0.000 0.976 85 I CB 1.909 39.916 38.000 0.012 0.000 1.260 85 I HN 0.729 nan 8.210 nan 0.000 0.474 86 G N 1.305 110.109 108.800 0.006 0.000 2.615 86 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 86 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 86 G C -0.623 174.262 174.900 -0.025 0.000 1.339 86 G CA -0.033 45.068 45.100 0.002 0.000 0.884 86 G HN 1.082 nan 8.290 nan 0.000 0.559 87 E N -0.260 119.930 120.200 -0.017 0.000 2.376 87 E HA 0.489 4.839 4.350 0.001 0.000 0.266 87 E C -0.117 176.440 176.600 -0.072 0.000 1.009 87 E CA 0.058 56.418 56.400 -0.066 0.000 0.902 87 E CB 0.159 29.870 29.700 0.019 0.000 0.972 87 E HN 0.479 nan 8.360 nan 0.000 0.439 88 L N 4.213 125.290 121.223 -0.245 0.000 2.472 88 L HA 0.506 4.846 4.340 0.001 0.000 0.260 88 L C -1.277 175.370 176.870 -0.372 0.000 0.963 88 L CA -0.876 53.866 54.840 -0.164 0.000 0.829 88 L CB 1.409 43.415 42.059 -0.088 0.000 1.348 88 L HN 0.584 nan 8.230 nan 0.000 0.408 89 W N 1.518 122.798 121.300 -0.034 0.000 2.799 89 W HA 0.558 5.218 4.660 0.000 0.000 0.349 89 W C -2.141 174.359 176.519 -0.032 0.000 1.100 89 W CA -1.747 55.581 57.345 -0.028 0.000 1.174 89 W CB 0.884 30.326 29.460 -0.031 0.000 1.427 89 W HN 0.118 nan 8.180 nan 0.000 0.547 90 P HA 0.005 nan 4.420 nan 0.000 0.261 90 P C 0.798 178.153 177.300 0.091 0.000 1.165 90 P CA 2.056 65.228 63.100 0.119 0.000 0.759 90 P CB 0.229 32.000 31.700 0.117 0.000 0.772 91 G N 1.987 110.812 108.800 0.042 0.000 2.199 91 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 91 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 91 G C -0.075 174.816 174.900 -0.016 0.000 0.982 91 G CA -0.124 44.981 45.100 0.009 0.000 0.632 91 G HN 0.523 nan 8.290 nan 0.000 0.529 92 D N 1.587 121.987 120.400 -0.001 0.000 2.390 92 D HA 0.391 5.031 4.640 0.001 0.000 0.249 92 D C 0.672 176.915 176.300 -0.096 0.000 1.144 92 D CA 0.235 54.204 54.000 -0.050 0.000 0.880 92 D CB 0.621 41.417 40.800 -0.006 0.000 1.182 92 D HN 0.513 nan 8.370 nan 0.000 0.451 93 E N 1.778 121.863 120.200 -0.192 0.000 2.180 93 E HA 0.171 4.521 4.350 0.001 0.000 0.283 93 E C 0.950 177.427 176.600 -0.205 0.000 1.061 93 E CA -0.104 56.180 56.400 -0.194 0.000 0.861 93 E CB 0.937 30.451 29.700 -0.310 0.000 1.056 93 E HN 0.488 nan 8.360 nan 0.000 0.407 94 I N 0.446 121.003 120.570 -0.022 0.000 3.939 94 I HA 0.230 4.400 4.170 0.001 0.000 0.313 94 I C 0.294 176.338 176.117 -0.122 0.000 1.274 94 I CA -0.203 61.056 61.300 -0.069 0.000 1.301 94 I CB 0.918 38.830 38.000 -0.147 0.000 1.105 94 I HN 0.204 nan 8.210 nan 0.000 0.427 95 V N 1.222 121.134 119.914 -0.004 0.000 2.760 95 V HA 0.588 4.708 4.120 0.001 0.000 0.309 95 V C -2.059 174.082 176.094 0.079 0.000 1.077 95 V CA -0.688 61.541 62.300 -0.118 0.000 0.910 95 V CB 2.449 34.126 31.823 -0.244 0.000 1.008 95 V HN 0.215 nan 8.190 nan 0.000 0.424 96 F N 6.375 126.136 119.950 -0.316 0.000 2.507 96 F HA 0.806 5.333 4.527 0.001 0.000 0.328 96 F C -1.087 174.636 175.800 -0.130 0.000 1.136 96 F CA -0.573 57.230 58.000 -0.328 0.000 0.930 96 F CB 1.993 40.509 39.000 -0.807 0.000 1.166 96 F HN 0.355 nan 8.300 nan 0.000 0.436 97 V N 5.159 124.707 119.914 -0.610 0.000 2.487 97 V HA 0.764 4.885 4.120 0.001 0.000 0.298 97 V C -0.031 175.577 176.094 -0.811 0.000 1.028 97 V CA -0.613 61.379 62.300 -0.513 0.000 0.860 97 V CB 1.550 33.283 31.823 -0.150 0.000 0.991 97 V HN 0.993 nan 8.190 nan 0.000 0.427 98 G N 3.554 111.947 108.800 -0.679 0.000 2.557 98 G HA2 0.667 4.627 3.960 0.001 0.000 0.310 98 G HA3 0.667 4.627 3.960 0.001 0.000 0.310 98 G C -1.350 173.444 174.900 -0.176 0.000 1.328 98 G CA -0.442 44.394 45.100 -0.440 0.000 0.945 98 G HN 0.550 nan 8.290 nan 0.000 0.494 99 V N 1.566 121.387 119.914 -0.154 0.000 2.789 99 V HA 0.791 4.911 4.120 0.001 0.000 0.311 99 V C 0.240 176.254 176.094 -0.133 0.000 1.073 99 V CA -0.720 61.508 62.300 -0.120 0.000 0.921 99 V CB 2.052 33.794 31.823 -0.135 0.000 1.009 99 V HN 1.065 nan 8.190 nan 0.000 0.426 100 T N 0.285 114.771 114.554 -0.113 0.000 2.924 100 T HA 0.882 5.233 4.350 0.001 0.000 0.291 100 T C -0.468 174.172 174.700 -0.099 0.000 1.045 100 T CA -0.672 61.353 62.100 -0.124 0.000 1.015 100 T CB 2.024 70.806 68.868 -0.143 0.000 1.103 100 T HN 0.882 nan 8.240 nan 0.000 0.496 101 S N -0.857 114.779 115.700 -0.107 0.000 2.636 101 S HA 0.630 5.101 4.470 0.001 0.000 0.268 101 S C 0.762 175.262 174.600 -0.166 0.000 1.159 101 S CA -0.103 58.046 58.200 -0.085 0.000 0.815 101 S CB 0.781 63.971 63.200 -0.016 0.000 1.130 101 S HN 1.345 nan 8.310 nan 0.000 0.471 102 A N 1.072 123.718 122.820 -0.291 0.000 2.167 102 A HA 0.255 4.576 4.320 0.001 0.000 0.214 102 A C 0.297 177.480 177.584 -0.667 0.000 1.151 102 A CA 0.674 52.401 52.037 -0.516 0.000 0.735 102 A CB -0.386 18.227 19.000 -0.644 0.000 0.802 102 A HN 0.711 nan 8.150 nan 0.000 0.467 103 H N -1.445 117.625 119.070 0.001 0.000 2.609 103 H HA 0.334 4.891 4.556 0.001 0.000 0.344 103 H C 0.616 175.956 175.328 0.019 0.000 1.040 103 H CA -0.598 55.462 56.048 0.020 0.000 1.216 103 H CB 1.421 31.205 29.762 0.037 0.000 1.529 103 H HN 0.232 nan 8.280 nan 0.000 0.519 104 R N 1.444 122.028 120.500 0.140 0.000 2.094 104 R HA -0.185 4.155 4.340 0.001 0.000 0.239 104 R C 2.176 178.610 176.300 0.223 0.000 1.137 104 R CA 2.222 58.415 56.100 0.155 0.000 0.943 104 R CB 0.043 30.476 30.300 0.222 0.000 0.850 104 R HN 0.649 nan 8.270 nan 0.000 0.433 105 S N -0.625 115.196 115.700 0.200 0.000 2.399 105 S HA -0.096 4.375 4.470 0.001 0.000 0.231 105 S C 1.951 176.585 174.600 0.058 0.000 1.022 105 S CA 1.494 59.791 58.200 0.162 0.000 0.983 105 S CB -0.132 63.138 63.200 0.117 0.000 0.803 105 S HN 0.268 nan 8.310 nan 0.000 0.480 106 S N 2.592 118.331 115.700 0.064 0.000 2.356 106 S HA 0.078 4.549 4.470 0.001 0.000 0.223 106 S C 2.360 176.817 174.600 -0.237 0.000 1.032 106 S CA 1.142 59.322 58.200 -0.032 0.000 1.005 106 S CB -0.920 62.381 63.200 0.167 0.000 0.867 106 S HN 0.819 nan 8.310 nan 0.000 0.449 107 A N 0.752 123.486 122.820 -0.144 0.000 1.898 107 A HA 0.076 4.397 4.320 0.001 0.000 0.216 107 A C 1.895 179.304 177.584 -0.292 0.000 1.181 107 A CA 1.015 52.911 52.037 -0.234 0.000 0.620 107 A CB -0.874 17.977 19.000 -0.248 0.000 0.819 107 A HN 0.458 nan 8.150 nan 0.000 0.442 108 F N 0.173 120.021 119.950 -0.169 0.000 2.102 108 F HA -0.161 4.366 4.527 0.001 0.000 0.298 108 F C 2.544 178.186 175.800 -0.263 0.000 1.105 108 F CA 1.803 59.709 58.000 -0.157 0.000 1.239 108 F CB -0.163 38.782 39.000 -0.092 0.000 0.991 108 F HN 0.280 nan 8.300 nan 0.000 0.474 109 E N 0.029 120.091 120.200 -0.230 0.000 2.072 109 E HA -0.194 4.156 4.350 0.001 0.000 0.191 109 E C 2.344 178.424 176.600 -0.866 0.000 0.985 109 E CA 0.965 57.070 56.400 -0.491 0.000 0.801 109 E CB -0.302 29.068 29.700 -0.550 0.000 0.750 109 E HN 0.385 nan 8.360 nan 0.000 0.452 110 A N 1.065 123.200 122.820 -1.142 0.000 1.930 110 A HA -0.085 4.236 4.320 0.001 0.000 0.217 110 A C 2.409 179.850 177.584 -0.239 0.000 1.175 110 A CA 1.618 53.161 52.037 -0.823 0.000 0.627 110 A CB -1.097 17.615 19.000 -0.479 0.000 0.815 110 A HN 0.363 nan 8.150 nan 0.000 0.443 111 G N -0.876 107.801 108.800 -0.206 0.000 2.440 111 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 111 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 111 G C 1.608 176.466 174.900 -0.070 0.000 1.154 111 G CA 1.026 46.063 45.100 -0.106 0.000 0.767 111 G HN 0.622 nan 8.290 nan 0.000 0.552 112 Q N -1.015 118.748 119.800 -0.062 0.000 2.167 112 Q HA -0.010 4.331 4.340 0.001 0.000 0.202 112 Q C 2.139 178.170 176.000 0.052 0.000 0.970 112 Q CA 0.939 56.721 55.803 -0.035 0.000 0.855 112 Q CB -0.176 28.558 28.738 -0.005 0.000 0.911 112 Q HN 0.607 nan 8.270 nan 0.000 0.438 113 F N 0.558 120.479 119.950 -0.049 0.000 2.163 113 F HA -0.094 4.433 4.527 0.001 0.000 0.297 113 F C 1.749 177.636 175.800 0.145 0.000 1.094 113 F CA 0.948 59.016 58.000 0.114 0.000 1.290 113 F CB 0.027 39.126 39.000 0.164 0.000 1.017 113 F HN -0.074 nan 8.300 nan 0.000 0.483 114 I N -0.130 120.534 120.570 0.157 0.000 2.179 114 I HA -0.311 3.859 4.170 0.001 0.000 0.242 114 I C 2.342 178.455 176.117 -0.006 0.000 1.088 114 I CA 0.951 62.282 61.300 0.050 0.000 1.357 114 I CB -0.424 37.635 38.000 0.098 0.000 1.051 114 I HN 0.199 nan 8.210 nan 0.000 0.409 115 M N 0.056 119.626 119.600 -0.049 0.000 2.086 115 M HA -0.214 4.267 4.480 0.001 0.000 0.261 115 M C 1.929 178.184 176.300 -0.074 0.000 1.067 115 M CA 1.803 57.038 55.300 -0.109 0.000 1.116 115 M CB -1.288 31.120 32.600 -0.320 0.000 1.348 115 M HN 0.175 nan 8.290 nan 0.000 0.407 116 D N -0.571 119.789 120.400 -0.066 0.000 2.104 116 D HA -0.187 4.453 4.640 0.001 0.000 0.194 116 D C 1.925 178.158 176.300 -0.111 0.000 0.994 116 D CA 1.477 55.430 54.000 -0.077 0.000 0.830 116 D CB -0.438 40.330 40.800 -0.052 0.000 0.959 116 D HN 0.379 nan 8.370 nan 0.000 0.452 117 Y N -0.157 120.006 120.300 -0.229 0.000 2.439 117 Y HA -0.012 4.538 4.550 0.001 0.000 0.292 117 Y C 2.009 177.867 175.900 -0.071 0.000 1.130 117 Y CA 0.258 58.237 58.100 -0.200 0.000 1.254 117 Y CB -0.030 38.212 38.460 -0.364 0.000 1.000 117 Y HN -0.042 nan 8.280 nan 0.000 0.554 118 L N -0.325 120.956 121.223 0.098 0.000 2.446 118 L HA 0.028 4.369 4.340 0.001 0.000 0.219 118 L C 1.652 178.604 176.870 0.137 0.000 1.116 118 L CA 1.413 56.340 54.840 0.145 0.000 0.844 118 L CB -0.155 41.993 42.059 0.149 0.000 0.970 118 L HN -0.109 nan 8.230 nan 0.000 0.457 119 K N -1.556 118.882 120.400 0.063 0.000 2.354 119 K HA 0.217 4.538 4.320 0.001 0.000 0.194 119 K C 1.591 178.212 176.600 0.035 0.000 1.045 119 K CA 1.067 57.390 56.287 0.059 0.000 1.026 119 K CB 0.548 33.059 32.500 0.019 0.000 0.866 119 K HN 0.456 nan 8.250 nan 0.000 0.530 120 T N -2.982 111.564 114.554 -0.012 0.000 2.955 120 T HA 0.240 4.591 4.350 0.001 0.000 0.251 120 T C 1.612 176.294 174.700 -0.029 0.000 1.002 120 T CA -0.288 61.786 62.100 -0.043 0.000 0.970 120 T CB 0.454 69.243 68.868 -0.131 0.000 1.091 120 T HN -0.051 nan 8.240 nan 0.000 0.495 121 R N 0.535 121.031 120.500 -0.006 0.000 2.412 121 R HA 0.548 4.888 4.340 0.001 0.000 0.212 121 R C 0.948 177.297 176.300 0.082 0.000 0.878 121 R CA 0.391 56.505 56.100 0.025 0.000 1.022 121 R CB 0.473 30.783 30.300 0.016 0.000 1.265 121 R HN 0.399 nan 8.270 nan 0.000 0.620 122 A N 3.727 126.621 122.820 0.124 0.000 2.445 122 A HA 0.254 4.575 4.320 0.001 0.000 0.242 122 A C -2.050 175.599 177.584 0.108 0.000 1.075 122 A CA -0.792 51.320 52.037 0.125 0.000 0.777 122 A CB -0.227 18.914 19.000 0.236 0.000 1.013 122 A HN -0.043 nan 8.150 nan 0.000 0.493 123 P HA 0.421 nan 4.420 nan 0.000 0.232 123 P C -1.287 175.928 177.300 -0.142 0.000 1.814 123 P CA 0.273 63.445 63.100 0.120 0.000 1.085 123 P CB -0.495 31.317 31.700 0.188 0.000 1.901 124 F N 2.495 122.559 119.950 0.190 0.000 2.546 124 F HA 0.692 5.220 4.527 0.001 0.000 0.320 124 F C 0.036 175.959 175.800 0.204 0.000 1.076 124 F CA -0.407 57.567 58.000 -0.043 0.000 0.928 124 F CB 1.758 40.623 39.000 -0.226 0.000 1.189 124 F HN 0.235 nan 8.300 nan 0.000 0.465 125 W N 0.486 121.906 121.300 0.200 0.000 3.025 125 W HA 0.688 5.349 4.660 0.001 0.000 0.343 125 W C -2.149 174.430 176.519 0.099 0.000 1.246 125 W CA -1.508 55.908 57.345 0.118 0.000 1.178 125 W CB 0.652 30.149 29.460 0.062 0.000 1.463 125 W HN 0.245 nan 8.180 nan 0.000 0.578 126 K N 2.300 122.866 120.400 0.276 0.000 2.249 126 K HA 0.354 4.674 4.320 0.001 0.000 0.280 126 K C 0.358 177.109 176.600 0.252 0.000 1.033 126 K CA -0.829 55.550 56.287 0.152 0.000 0.946 126 K CB 1.639 34.204 32.500 0.109 0.000 1.005 126 K HN 0.482 nan 8.250 nan 0.000 0.469 127 R N 0.000 120.583 120.500 0.138 0.000 2.786 127 R HA 0.000 4.340 4.340 0.001 0.000 0.208 127 R CA 0.000 56.197 56.100 0.161 0.000 0.921 127 R CB 0.000 30.346 30.300 0.076 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535