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_E 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 0.000 176.602 176.600 0.004 0.000 1.382 5 E CA 0.000 56.411 56.400 0.018 0.000 0.976 5 E CB 0.000 29.715 29.700 0.024 0.000 0.812 6 Q N 1.710 121.508 119.800 -0.003 0.000 2.274 6 Q HA 0.078 4.418 4.340 -0.000 0.000 0.280 6 Q C 0.101 176.091 176.000 -0.016 0.000 1.047 6 Q CA 0.306 56.097 55.803 -0.020 0.000 0.907 6 Q CB 0.743 29.474 28.738 -0.012 0.000 1.171 6 Q HN 0.691 nan 8.270 nan 0.000 0.381 7 I N 4.360 124.903 120.570 -0.045 0.000 2.480 7 I HA 0.088 4.258 4.170 -0.000 0.000 0.251 7 I C 0.118 176.238 176.117 0.005 0.000 1.124 7 I CA 0.717 62.014 61.300 -0.005 0.000 1.444 7 I CB 0.155 38.128 38.000 -0.045 0.000 1.098 7 I HN 0.671 nan 8.210 nan 0.000 0.428 8 L N 0.820 122.030 121.223 -0.021 0.000 2.452 8 L HA 0.207 4.547 4.340 -0.000 0.000 0.267 8 L C -0.338 176.520 176.870 -0.020 0.000 1.188 8 L CA -0.498 54.331 54.840 -0.018 0.000 0.821 8 L CB 0.634 42.670 42.059 -0.038 0.000 1.102 8 L HN -0.266 nan 8.230 nan 0.000 0.470 9 V N 3.472 123.372 119.914 -0.024 0.000 2.370 9 V HA 0.300 4.420 4.120 -0.000 0.000 0.283 9 V C -0.157 175.908 176.094 -0.048 0.000 1.023 9 V CA -0.604 61.680 62.300 -0.027 0.000 0.857 9 V CB 1.490 33.303 31.823 -0.017 0.000 0.985 9 V HN 0.327 nan 8.190 nan 0.000 0.443 10 L N 4.415 125.608 121.223 -0.050 0.000 2.282 10 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 10 L C -0.191 176.644 176.870 -0.059 0.000 1.033 10 L CA 0.034 54.834 54.840 -0.067 0.000 0.807 10 L CB 1.245 43.265 42.059 -0.065 0.000 1.209 10 L HN 0.586 nan 8.230 nan 0.000 0.423 11 D N 4.957 125.315 120.400 -0.070 0.000 2.471 11 D HA 0.413 5.053 4.640 -0.000 0.000 0.245 11 D C -2.637 173.612 176.300 -0.085 0.000 1.116 11 D CA -1.798 52.162 54.000 -0.066 0.000 0.853 11 D CB 2.194 42.960 40.800 -0.056 0.000 1.123 11 D HN 0.147 nan 8.370 nan 0.000 0.540 12 P HA 0.214 nan 4.420 nan 0.000 0.274 12 P C -2.078 175.187 177.300 -0.058 0.000 1.231 12 P CA -1.205 61.855 63.100 -0.067 0.000 0.790 12 P CB 0.603 32.260 31.700 -0.072 0.000 0.951 13 P HA -0.091 nan 4.420 nan 0.000 0.225 13 P C 0.849 178.136 177.300 -0.023 0.000 1.156 13 P CA 1.349 64.430 63.100 -0.031 0.000 0.787 13 P CB 0.133 31.820 31.700 -0.021 0.000 0.802 14 S N -4.374 111.315 115.700 -0.019 0.000 2.391 14 S HA 0.142 4.612 4.470 -0.000 0.000 0.275 14 S C -0.054 174.550 174.600 0.006 0.000 1.032 14 S CA -0.470 57.727 58.200 -0.004 0.000 1.421 14 S CB 0.008 63.209 63.200 0.001 0.000 1.176 14 S HN -0.151 nan 8.310 nan 0.000 0.615 15 D N 1.572 121.970 120.400 -0.002 0.000 2.757 15 D HA 0.433 5.073 4.640 -0.000 0.000 0.249 15 D C -1.259 175.034 176.300 -0.012 0.000 1.168 15 D CA -0.234 53.775 54.000 0.015 0.000 0.870 15 D CB 2.122 42.934 40.800 0.020 0.000 1.411 15 D HN 0.263 nan 8.370 nan 0.000 0.525 16 L N 2.510 123.737 121.223 0.007 0.000 2.257 16 L HA 0.328 4.668 4.340 -0.000 0.000 0.290 16 L C 0.446 177.278 176.870 -0.063 0.000 1.044 16 L CA -0.431 54.350 54.840 -0.100 0.000 0.810 16 L CB 0.911 42.889 42.059 -0.136 0.000 1.193 16 L HN 0.003 nan 8.230 nan 0.000 0.425 17 K N 3.817 124.106 120.400 -0.184 0.000 2.156 17 K HA 0.563 4.883 4.320 -0.000 0.000 0.271 17 K C -1.277 175.186 176.600 -0.229 0.000 0.995 17 K CA -0.402 55.868 56.287 -0.028 0.000 0.890 17 K CB 1.523 34.026 32.500 0.005 0.000 1.073 17 K HN 0.211 nan 8.250 nan 0.000 0.454 18 F N 1.887 122.004 119.950 0.278 0.000 2.499 18 F HA 0.263 4.790 4.527 -0.000 0.000 0.333 18 F C 0.123 176.089 175.800 0.276 0.000 1.138 18 F CA -1.082 57.089 58.000 0.284 0.000 0.945 18 F CB 1.488 40.716 39.000 0.380 0.000 1.181 18 F HN 0.174 nan 8.300 nan 0.000 0.435 19 K N 2.597 123.134 120.400 0.229 0.000 2.284 19 K HA 0.511 4.831 4.320 -0.000 0.000 0.287 19 K C 0.429 176.806 176.600 -0.373 0.000 1.081 19 K CA -0.098 56.194 56.287 0.008 0.000 0.910 19 K CB 0.536 33.017 32.500 -0.030 0.000 1.088 19 K HN 0.738 nan 8.250 nan 0.000 0.478 20 G N 4.521 112.822 108.800 -0.832 0.000 2.683 20 G HA2 0.182 4.142 3.960 -0.000 0.000 0.260 20 G HA3 0.182 4.142 3.960 -0.000 0.000 0.260 20 G C -1.951 172.520 174.900 -0.715 0.000 1.238 20 G CA -0.937 43.192 45.100 -1.618 0.000 0.934 20 G HN 0.616 nan 8.290 nan 0.000 0.534 21 P HA 0.219 nan 4.420 nan 0.000 0.273 21 P C -0.846 175.949 177.300 -0.842 0.000 1.250 21 P CA -0.115 62.603 63.100 -0.636 0.000 0.793 21 P CB 0.519 32.050 31.700 -0.281 0.000 1.011 22 F N -1.324 118.466 119.950 -0.266 0.000 2.835 22 F HA 0.137 4.664 4.527 -0.000 0.000 0.342 22 F C 1.730 177.374 175.800 -0.260 0.000 1.202 22 F CA -0.212 57.598 58.000 -0.316 0.000 1.240 22 F CB -0.494 38.105 39.000 -0.668 0.000 1.005 22 F HN 0.187 nan 8.300 nan 0.000 0.507 23 T N -4.243 110.273 114.554 -0.064 0.000 3.067 23 T HA 0.044 4.394 4.350 -0.000 0.000 0.257 23 T C 0.427 175.116 174.700 -0.017 0.000 1.105 23 T CA 0.441 62.517 62.100 -0.040 0.000 1.104 23 T CB 0.381 69.219 68.868 -0.050 0.000 0.925 23 T HN 0.063 nan 8.240 nan 0.000 0.498 24 D N 0.234 120.622 120.400 -0.021 0.000 2.450 24 D HA 0.435 5.075 4.640 -0.000 0.000 0.238 24 D C -0.556 175.770 176.300 0.043 0.000 1.020 24 D CA -0.916 53.086 54.000 0.004 0.000 1.010 24 D CB 2.463 43.253 40.800 -0.018 0.000 1.342 24 D HN -0.064 nan 8.370 nan 0.000 0.530 25 V N 1.121 121.067 119.914 0.054 0.000 2.673 25 V HA 0.162 4.282 4.120 -0.000 0.000 0.303 25 V C 0.147 176.297 176.094 0.094 0.000 1.046 25 V CA -0.065 62.287 62.300 0.086 0.000 1.126 25 V CB 1.112 32.979 31.823 0.074 0.000 0.934 25 V HN 0.280 nan 8.190 nan 0.000 0.487 26 V N 4.494 124.505 119.914 0.162 0.000 2.409 26 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 26 V C 0.154 176.423 176.094 0.293 0.000 1.020 26 V CA -0.418 61.999 62.300 0.196 0.000 0.848 26 V CB 2.015 33.992 31.823 0.257 0.000 0.990 26 V HN 0.981 nan 8.190 nan 0.000 0.430 27 T N 3.438 118.109 114.554 0.195 0.000 2.867 27 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 27 T C -0.003 174.742 174.700 0.074 0.000 1.000 27 T CA -0.378 61.828 62.100 0.177 0.000 1.042 27 T CB 1.520 70.444 68.868 0.093 0.000 0.973 27 T HN 0.682 nan 8.240 nan 0.000 0.465 28 T N 3.331 117.869 114.554 -0.027 0.000 2.887 28 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 28 T C -0.354 174.236 174.700 -0.184 0.000 1.021 28 T CA -0.968 60.981 62.100 -0.252 0.000 1.000 28 T CB 1.094 69.534 68.868 -0.714 0.000 1.034 28 T HN 0.407 nan 8.240 nan 0.000 0.467 29 N N 1.682 120.280 118.700 -0.170 0.000 2.405 29 N HA 0.532 5.272 4.740 -0.000 0.000 0.299 29 N C -1.369 174.045 175.510 -0.160 0.000 1.075 29 N CA -0.637 52.333 53.050 -0.132 0.000 0.884 29 N CB 2.061 40.494 38.487 -0.089 0.000 1.194 29 N HN 0.370 nan 8.380 nan 0.000 0.491 30 L N 1.903 123.033 121.223 -0.156 0.000 2.316 30 L HA 0.372 4.712 4.340 -0.000 0.000 0.280 30 L C -0.336 176.446 176.870 -0.146 0.000 1.006 30 L CA -0.458 54.284 54.840 -0.164 0.000 0.836 30 L CB 0.596 42.533 42.059 -0.203 0.000 1.221 30 L HN 0.284 nan 8.230 nan 0.000 0.418 31 K N 6.187 126.513 120.400 -0.125 0.000 2.312 31 K HA 0.444 4.764 4.320 -0.000 0.000 0.287 31 K C -1.094 175.426 176.600 -0.134 0.000 1.062 31 K CA -0.202 56.018 56.287 -0.112 0.000 0.934 31 K CB 0.747 33.198 32.500 -0.081 0.000 1.027 31 K HN 0.588 nan 8.250 nan 0.000 0.478 32 L N 3.986 125.108 121.223 -0.167 0.000 2.295 32 L HA 0.267 4.607 4.340 -0.000 0.000 0.281 32 L C -0.068 176.732 176.870 -0.116 0.000 1.018 32 L CA -0.543 54.185 54.840 -0.186 0.000 0.841 32 L CB 1.262 43.107 42.059 -0.358 0.000 1.218 32 L HN 0.547 nan 8.230 nan 0.000 0.424 33 Q N 3.419 123.175 119.800 -0.073 0.000 2.290 33 Q HA 0.200 4.540 4.340 -0.000 0.000 0.259 33 Q C -0.865 175.126 176.000 -0.015 0.000 0.941 33 Q CA -0.575 55.207 55.803 -0.035 0.000 0.912 33 Q CB 1.812 30.534 28.738 -0.026 0.000 1.244 33 Q HN 0.486 nan 8.270 nan 0.000 0.441 34 N N 6.058 124.763 118.700 0.009 0.000 2.589 34 N HA 0.219 4.959 4.740 -0.000 0.000 0.232 34 N C -2.049 173.486 175.510 0.042 0.000 1.015 34 N CA -2.101 50.972 53.050 0.038 0.000 0.931 34 N CB 1.205 39.731 38.487 0.065 0.000 1.150 34 N HN 0.436 nan 8.380 nan 0.000 0.512 35 P HA -0.013 nan 4.420 nan 0.000 0.245 35 P C 0.200 177.530 177.300 0.050 0.000 1.212 35 P CA 0.290 63.413 63.100 0.037 0.000 0.774 35 P CB 0.166 31.884 31.700 0.030 0.000 0.999 36 S N 0.957 116.704 115.700 0.078 0.000 2.671 36 S HA 0.196 4.666 4.470 -0.000 0.000 0.272 36 S C 0.782 175.418 174.600 0.058 0.000 1.174 36 S CA -0.326 57.927 58.200 0.089 0.000 1.004 36 S CB 0.417 63.727 63.200 0.185 0.000 1.077 36 S HN -0.047 nan 8.310 nan 0.000 0.553 37 D N -0.897 119.519 120.400 0.026 0.000 2.342 37 D HA 0.192 4.832 4.640 -0.000 0.000 0.221 37 D C 0.257 176.553 176.300 -0.007 0.000 1.101 37 D CA -0.184 53.816 54.000 0.000 0.000 0.837 37 D CB -0.236 40.550 40.800 -0.022 0.000 0.938 37 D HN 0.437 nan 8.370 nan 0.000 0.508 38 R N -0.218 120.297 120.500 0.024 0.000 2.795 38 R HA 0.442 4.782 4.340 -0.000 0.000 0.275 38 R C -0.436 175.940 176.300 0.127 0.000 0.981 38 R CA -0.910 55.209 56.100 0.032 0.000 0.917 38 R CB 2.074 32.332 30.300 -0.070 0.000 1.202 38 R HN -0.168 nan 8.270 nan 0.000 0.469 39 K N 0.794 121.258 120.400 0.107 0.000 2.355 39 K HA 0.251 4.571 4.320 -0.000 0.000 0.270 39 K C -0.674 176.035 176.600 0.181 0.000 1.003 39 K CA 0.009 56.367 56.287 0.117 0.000 0.957 39 K CB 0.854 33.397 32.500 0.071 0.000 0.939 39 K HN 0.144 nan 8.250 nan 0.000 0.482 40 V N 3.136 123.139 119.914 0.148 0.000 2.531 40 V HA 0.183 4.303 4.120 -0.000 0.000 0.301 40 V C -0.462 175.712 176.094 0.133 0.000 1.034 40 V CA -1.011 61.360 62.300 0.118 0.000 0.865 40 V CB 1.623 33.499 31.823 0.089 0.000 0.995 40 V HN 0.907 nan 8.190 nan 0.000 0.424 41 C N 5.733 125.073 119.300 0.067 0.000 2.401 41 C HA 0.799 5.259 4.460 -0.000 0.000 0.365 41 C C -0.094 175.078 174.990 0.303 0.000 1.250 41 C CA -0.611 58.453 59.018 0.078 0.000 2.131 41 C CB -0.152 27.488 27.740 -0.167 0.000 2.445 41 C HN 0.823 nan 8.230 nan 0.000 0.550 42 F N 1.038 121.164 119.950 0.294 0.000 2.613 42 F HA 0.815 5.342 4.527 -0.000 0.000 0.310 42 F C -0.847 175.113 175.800 0.267 0.000 1.085 42 F CA -1.175 57.002 58.000 0.296 0.000 0.945 42 F CB 1.366 40.444 39.000 0.130 0.000 1.298 42 F HN 0.575 nan 8.300 nan 0.000 0.455 43 K N 2.407 122.943 120.400 0.227 0.000 2.501 43 K HA 0.746 5.066 4.320 -0.000 0.000 0.252 43 K C -2.456 174.187 176.600 0.072 0.000 0.934 43 K CA -0.765 55.488 56.287 -0.057 0.000 0.797 43 K CB 2.570 34.712 32.500 -0.597 0.000 1.270 43 K HN 0.719 nan 8.250 nan 0.000 0.431 44 V N 3.631 123.609 119.914 0.107 0.000 2.483 44 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 44 V C -0.597 175.517 176.094 0.034 0.000 1.035 44 V CA -0.672 61.713 62.300 0.141 0.000 0.896 44 V CB 1.413 33.377 31.823 0.236 0.000 0.986 44 V HN 0.790 nan 8.190 nan 0.000 0.447 45 K N 1.838 122.238 120.400 0.000 0.000 2.443 45 K HA 0.800 5.120 4.320 -0.000 0.000 0.251 45 K C -0.899 175.545 176.600 -0.260 0.000 0.972 45 K CA -0.734 55.486 56.287 -0.111 0.000 0.833 45 K CB 2.513 34.940 32.500 -0.121 0.000 1.317 45 K HN 0.664 nan 8.250 nan 0.000 0.441 46 T N -0.642 113.682 114.554 -0.382 0.000 2.894 46 T HA 0.175 4.525 4.350 -0.000 0.000 0.309 46 T C 0.720 175.196 174.700 -0.373 0.000 1.208 46 T CA -0.470 61.247 62.100 -0.638 0.000 1.016 46 T CB 1.453 69.614 68.868 -1.179 0.000 1.192 46 T HN 0.735 nan 8.240 nan 0.000 0.491 47 T N 0.565 114.917 114.554 -0.337 0.000 3.055 47 T HA 0.320 4.670 4.350 -0.000 0.000 0.265 47 T C 0.909 175.484 174.700 -0.208 0.000 1.111 47 T CA 0.559 62.538 62.100 -0.201 0.000 1.118 47 T CB 0.035 68.834 68.868 -0.114 0.000 0.909 47 T HN 0.759 nan 8.240 nan 0.000 0.501 48 A N 2.354 124.996 122.820 -0.297 0.000 3.248 48 A HA 0.587 4.907 4.320 -0.000 0.000 0.315 48 A C -1.475 176.014 177.584 -0.159 0.000 0.974 48 A CA -1.309 50.554 52.037 -0.291 0.000 0.939 48 A CB 0.785 19.381 19.000 -0.673 0.000 1.061 48 A HN 0.192 nan 8.150 nan 0.000 0.481 49 P HA -0.195 nan 4.420 nan 0.000 0.218 49 P C 1.206 178.483 177.300 -0.039 0.000 1.148 49 P CA 1.049 64.105 63.100 -0.073 0.000 0.822 49 P CB 0.125 31.776 31.700 -0.082 0.000 0.784 50 R N -0.545 119.910 120.500 -0.074 0.000 2.237 50 R HA 0.030 4.370 4.340 -0.000 0.000 0.219 50 R C 2.195 178.423 176.300 -0.121 0.000 1.080 50 R CA 0.606 56.661 56.100 -0.076 0.000 0.995 50 R CB -0.198 30.057 30.300 -0.076 0.000 0.875 50 R HN 0.144 nan 8.270 nan 0.000 0.462 51 R N -0.591 119.789 120.500 -0.201 0.000 2.300 51 R HA 0.140 4.480 4.340 -0.000 0.000 0.199 51 R C -0.262 175.657 176.300 -0.635 0.000 0.920 51 R CA 0.513 56.349 56.100 -0.440 0.000 1.046 51 R CB 0.482 30.401 30.300 -0.635 0.000 0.984 51 R HN 0.127 nan 8.270 nan 0.000 0.493 52 Y N -2.165 118.112 120.300 -0.038 0.000 2.615 52 Y HA 0.342 4.892 4.550 -0.000 0.000 0.341 52 Y C -0.563 175.381 175.900 0.073 0.000 1.089 52 Y CA -1.113 57.022 58.100 0.059 0.000 1.049 52 Y CB 1.734 40.316 38.460 0.203 0.000 1.296 52 Y HN -0.213 nan 8.280 nan 0.000 0.470 53 C N 1.914 121.392 119.300 0.296 0.000 2.535 53 C HA 0.898 5.358 4.460 -0.000 0.000 0.319 53 C C -1.513 173.613 174.990 0.227 0.000 1.171 53 C CA -0.476 58.662 59.018 0.200 0.000 1.394 53 C CB 0.027 27.847 27.740 0.133 0.000 1.990 53 C HN 0.577 nan 8.230 nan 0.000 0.466 54 V N 6.838 126.867 119.914 0.192 0.000 2.483 54 V HA 0.644 4.764 4.120 -0.000 0.000 0.297 54 V C -0.333 175.842 176.094 0.135 0.000 1.027 54 V CA -0.483 61.924 62.300 0.178 0.000 0.855 54 V CB 1.684 33.645 31.823 0.230 0.000 0.995 54 V HN 0.850 nan 8.190 nan 0.000 0.424 55 R N 5.440 126.009 120.500 0.114 0.000 2.502 55 R HA 0.470 4.810 4.340 -0.000 0.000 0.298 55 R C -2.887 173.478 176.300 0.108 0.000 1.018 55 R CA -1.528 54.634 56.100 0.103 0.000 0.899 55 R CB 2.962 33.312 30.300 0.083 0.000 1.181 55 R HN 0.458 nan 8.270 nan 0.000 0.444 56 P HA 0.065 nan 4.420 nan 0.000 0.277 56 P C -0.489 176.935 177.300 0.208 0.000 1.240 56 P CA -0.447 62.750 63.100 0.161 0.000 0.798 56 P CB 0.888 32.701 31.700 0.188 0.000 0.979 57 N N -0.385 118.398 118.700 0.137 0.000 2.336 57 N HA 0.004 4.744 4.740 -0.000 0.000 0.189 57 N C -0.045 175.521 175.510 0.093 0.000 1.113 57 N CA -0.108 53.026 53.050 0.141 0.000 0.858 57 N CB -0.254 38.283 38.487 0.083 0.000 0.970 57 N HN 0.460 nan 8.380 nan 0.000 0.471 58 S N -3.219 112.455 115.700 -0.042 0.000 2.587 58 S HA 0.825 5.295 4.470 -0.000 0.000 0.269 58 S C -0.392 173.723 174.600 -0.809 0.000 1.154 58 S CA -0.254 57.671 58.200 -0.457 0.000 0.824 58 S CB 1.775 64.847 63.200 -0.214 0.000 1.118 58 S HN 0.641 nan 8.310 nan 0.000 0.462 59 G N -0.452 107.570 108.800 -1.298 0.000 2.336 59 G HA2 0.495 4.455 3.960 -0.000 0.000 0.286 59 G HA3 0.495 4.455 3.960 -0.000 0.000 0.286 59 G C -2.102 172.526 174.900 -0.454 0.000 1.269 59 G CA 0.089 44.777 45.100 -0.687 0.000 0.873 59 G HN 1.572 nan 8.290 nan 0.000 0.494 60 V N 0.386 120.276 119.914 -0.040 0.000 2.709 60 V HA 0.648 4.768 4.120 -0.000 0.000 0.308 60 V C -0.532 175.678 176.094 0.194 0.000 1.062 60 V CA -0.532 61.820 62.300 0.087 0.000 0.901 60 V CB 1.725 33.565 31.823 0.028 0.000 1.003 60 V HN 0.676 nan 8.190 nan 0.000 0.425 61 I N 2.881 123.581 120.570 0.216 0.000 2.382 61 I HA 0.411 4.581 4.170 -0.000 0.000 0.286 61 I C -0.491 175.695 176.117 0.115 0.000 1.002 61 I CA -0.561 60.843 61.300 0.173 0.000 1.135 61 I CB 1.663 39.766 38.000 0.172 0.000 1.288 61 I HN 0.492 nan 8.210 nan 0.000 0.448 62 D N 8.306 128.758 120.400 0.087 0.000 2.382 62 D HA 0.145 4.785 4.640 -0.000 0.000 0.240 62 D C -2.208 174.130 176.300 0.063 0.000 1.146 62 D CA -1.027 53.012 54.000 0.065 0.000 0.897 62 D CB 0.522 41.351 40.800 0.049 0.000 1.197 62 D HN 0.222 nan 8.370 nan 0.000 0.432 63 P HA 0.056 nan 4.420 nan 0.000 0.265 63 P C 0.805 178.129 177.300 0.039 0.000 1.193 63 P CA 0.301 63.432 63.100 0.052 0.000 0.765 63 P CB 0.628 32.352 31.700 0.039 0.000 0.823 64 G N 1.625 110.447 108.800 0.038 0.000 2.205 64 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.261 64 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.261 64 G C 0.335 175.250 174.900 0.024 0.000 0.980 64 G CA 0.335 45.451 45.100 0.027 0.000 0.632 64 G HN 0.624 nan 8.290 nan 0.000 0.533 65 S N -0.661 115.057 115.700 0.030 0.000 2.745 65 S HA 0.823 5.293 4.470 -0.000 0.000 0.292 65 S C -0.201 174.410 174.600 0.018 0.000 1.133 65 S CA -0.034 58.182 58.200 0.026 0.000 0.998 65 S CB 2.246 65.468 63.200 0.037 0.000 1.087 65 S HN 1.035 nan 8.310 nan 0.000 0.551 66 I N 1.255 121.831 120.570 0.011 0.000 2.619 66 I HA 0.649 4.819 4.170 -0.000 0.000 0.292 66 I C -1.585 174.528 176.117 -0.007 0.000 1.100 66 I CA -0.794 60.500 61.300 -0.009 0.000 1.043 66 I CB 1.594 39.584 38.000 -0.017 0.000 1.239 66 I HN 0.491 nan 8.210 nan 0.000 0.420 67 V N 2.513 122.405 119.914 -0.036 0.000 2.588 67 V HA 0.674 4.794 4.120 -0.000 0.000 0.304 67 V C -0.466 175.580 176.094 -0.081 0.000 1.042 67 V CA -0.197 62.087 62.300 -0.027 0.000 0.877 67 V CB 1.406 33.239 31.823 0.017 0.000 0.996 67 V HN 0.733 nan 8.190 nan 0.000 0.425 68 T N 4.475 119.001 114.554 -0.047 0.000 2.767 68 T HA 0.602 4.951 4.350 -0.000 0.000 0.284 68 T C -0.200 174.472 174.700 -0.048 0.000 0.973 68 T CA -0.272 61.790 62.100 -0.064 0.000 0.996 68 T CB 1.403 70.245 68.868 -0.044 0.000 0.927 68 T HN 0.707 nan 8.240 nan 0.000 0.456 69 V N 3.315 123.180 119.914 -0.082 0.000 2.394 69 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 69 V C 0.514 176.583 176.094 -0.042 0.000 1.031 69 V CA -0.644 61.630 62.300 -0.044 0.000 0.881 69 V CB 1.754 33.528 31.823 -0.081 0.000 0.982 69 V HN 0.913 nan 8.190 nan 0.000 0.451 70 S N 4.566 120.267 115.700 0.003 0.000 2.465 70 S HA 0.481 4.951 4.470 -0.000 0.000 0.279 70 S C -0.537 174.087 174.600 0.040 0.000 1.201 70 S CA -0.486 57.722 58.200 0.014 0.000 1.053 70 S CB 0.639 63.861 63.200 0.037 0.000 0.953 70 S HN 0.499 nan 8.310 nan 0.000 0.488 71 V N 7.610 127.545 119.914 0.035 0.000 2.334 71 V HA 0.407 4.527 4.120 -0.000 0.000 0.281 71 V C -0.215 176.069 176.094 0.317 0.000 1.016 71 V CA -0.393 61.971 62.300 0.108 0.000 0.832 71 V CB 1.035 32.776 31.823 -0.136 0.000 0.999 71 V HN 0.916 nan 8.190 nan 0.000 0.439 72 M N 5.734 125.539 119.600 0.342 0.000 2.103 72 M HA 0.397 4.877 4.480 -0.000 0.000 0.350 72 M C -0.688 175.798 176.300 0.310 0.000 1.100 72 M CA -0.651 54.830 55.300 0.301 0.000 1.042 72 M CB 1.371 34.082 32.600 0.184 0.000 1.368 72 M HN 0.495 nan 8.290 nan 0.000 0.404 73 L N 4.781 126.183 121.223 0.298 0.000 2.433 73 L HA 0.133 4.473 4.340 -0.000 0.000 0.275 73 L C 0.113 176.960 176.870 -0.039 0.000 1.128 73 L CA 0.459 55.260 54.840 -0.065 0.000 0.875 73 L CB 0.235 42.139 42.059 -0.258 0.000 1.171 73 L HN 0.499 nan 8.230 nan 0.000 0.463 74 Q N 6.750 126.461 119.800 -0.148 0.000 2.421 74 Q HA 0.279 4.619 4.340 -0.000 0.000 0.255 74 Q C -2.145 173.906 176.000 0.084 0.000 1.013 74 Q CA -1.715 54.063 55.803 -0.040 0.000 0.895 74 Q CB -0.021 28.665 28.738 -0.086 0.000 1.271 74 Q HN 0.488 nan 8.270 nan 0.000 0.460 75 P HA 0.205 nan 4.420 nan 0.000 0.271 75 P C -0.775 176.704 177.300 0.298 0.000 1.218 75 P CA 0.104 63.322 63.100 0.198 0.000 0.780 75 P CB 0.285 32.038 31.700 0.089 0.000 0.901 76 F N -1.886 118.062 119.950 -0.005 0.000 2.719 76 F HA 0.388 4.915 4.527 -0.000 0.000 0.309 76 F C -1.024 174.803 175.800 0.044 0.000 1.138 76 F CA -1.363 56.628 58.000 -0.015 0.000 0.943 76 F CB 0.627 39.579 39.000 -0.079 0.000 1.304 76 F HN -0.011 nan 8.300 nan 0.000 0.445 77 D N 2.351 122.743 120.400 -0.014 0.000 2.385 77 D HA 0.028 4.668 4.640 -0.000 0.000 0.260 77 D C -0.777 175.488 176.300 -0.059 0.000 1.326 77 D CA 0.453 54.419 54.000 -0.056 0.000 1.023 77 D CB -0.322 40.495 40.800 0.029 0.000 1.083 77 D HN 0.530 nan 8.370 nan 0.000 0.517 78 Y N 3.108 123.157 120.300 -0.418 0.000 2.650 78 Y HA 0.128 4.678 4.550 -0.000 0.000 0.331 78 Y C -0.152 175.751 175.900 0.006 0.000 1.165 78 Y CA -0.456 57.482 58.100 -0.270 0.000 1.473 78 Y CB 0.361 38.725 38.460 -0.160 0.000 1.224 78 Y HN 0.199 nan 8.280 nan 0.000 0.533 79 D N 9.398 129.572 120.400 -0.378 0.000 2.427 79 D HA 0.249 4.889 4.640 -0.000 0.000 0.226 79 D C -1.950 173.901 176.300 -0.750 0.000 1.076 79 D CA -2.568 51.180 54.000 -0.419 0.000 0.849 79 D CB 1.501 42.204 40.800 -0.161 0.000 1.052 79 D HN 0.378 nan 8.370 nan 0.000 0.515 80 P HA -0.078 nan 4.420 nan 0.000 0.228 80 P C 0.380 177.550 177.300 -0.216 0.000 1.151 80 P CA 0.491 63.203 63.100 -0.648 0.000 0.770 80 P CB 0.515 32.107 31.700 -0.181 0.000 0.786 81 N N -0.166 118.426 118.700 -0.181 0.000 2.422 81 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 81 N C 0.686 176.154 175.510 -0.070 0.000 1.080 81 N CA 0.433 53.432 53.050 -0.085 0.000 0.893 81 N CB 0.158 38.606 38.487 -0.065 0.000 0.973 81 N HN 0.380 nan 8.380 nan 0.000 0.456 82 E N 1.519 121.665 120.200 -0.091 0.000 2.115 82 E HA 0.133 4.483 4.350 -0.000 0.000 0.282 82 E C -0.779 175.783 176.600 -0.064 0.000 0.987 82 E CA -0.531 55.830 56.400 -0.067 0.000 0.797 82 E CB 0.747 30.413 29.700 -0.057 0.000 1.086 82 E HN -0.251 nan 8.360 nan 0.000 0.397 83 K N 1.966 122.321 120.400 -0.075 0.000 2.205 83 K HA 0.147 4.467 4.320 -0.000 0.000 0.279 83 K C -0.422 176.043 176.600 -0.225 0.000 1.027 83 K CA -0.297 55.924 56.287 -0.109 0.000 0.932 83 K CB 1.479 33.940 32.500 -0.065 0.000 1.032 83 K HN 0.402 nan 8.250 nan 0.000 0.466 84 S N 2.505 117.955 115.700 -0.416 0.000 2.558 84 S HA 0.024 4.494 4.470 -0.000 0.000 0.288 84 S C 0.657 175.023 174.600 -0.390 0.000 1.318 84 S CA 0.207 57.998 58.200 -0.681 0.000 1.056 84 S CB 0.350 62.740 63.200 -1.350 0.000 0.853 84 S HN 0.635 nan 8.310 nan 0.000 0.505 85 K N 2.162 122.349 120.400 -0.355 0.000 2.374 85 K HA 0.194 4.514 4.320 -0.000 0.000 0.202 85 K C -0.131 176.462 176.600 -0.011 0.000 1.040 85 K CA -0.153 56.053 56.287 -0.136 0.000 1.085 85 K CB 0.098 32.552 32.500 -0.075 0.000 0.873 85 K HN 0.819 nan 8.250 nan 0.000 0.539 86 H N 0.648 119.665 119.070 -0.089 0.000 2.732 86 H HA 0.159 4.715 4.556 -0.000 0.000 0.351 86 H C -0.462 174.863 175.328 -0.004 0.000 1.090 86 H CA 0.017 56.050 56.048 -0.025 0.000 1.431 86 H CB 0.915 30.729 29.762 0.088 0.000 1.447 86 H HN -0.109 nan 8.280 nan 0.000 0.582 87 K N 1.987 122.437 120.400 0.083 0.000 2.482 87 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 87 K C -1.422 175.134 176.600 -0.074 0.000 0.969 87 K CA -0.731 55.596 56.287 0.068 0.000 0.842 87 K CB 2.104 34.619 32.500 0.025 0.000 1.359 87 K HN 0.270 nan 8.250 nan 0.000 0.441 88 F N 1.105 121.029 119.950 -0.043 0.000 2.579 88 F HA 0.572 5.098 4.527 -0.000 0.000 0.324 88 F C -0.194 175.580 175.800 -0.043 0.000 1.058 88 F CA -0.877 57.084 58.000 -0.066 0.000 0.944 88 F CB 2.061 41.013 39.000 -0.081 0.000 1.245 88 F HN 0.278 nan 8.300 nan 0.000 0.477 89 M N 2.359 122.035 119.600 0.128 0.000 2.326 89 M HA 0.627 5.107 4.480 -0.000 0.000 0.292 89 M C -2.147 174.207 176.300 0.090 0.000 1.081 89 M CA -0.578 54.764 55.300 0.070 0.000 0.919 89 M CB 1.636 34.237 32.600 0.001 0.000 1.634 89 M HN 0.260 nan 8.290 nan 0.000 0.451 90 V N 5.206 125.163 119.914 0.072 0.000 2.334 90 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 90 V C -0.462 175.674 176.094 0.070 0.000 1.016 90 V CA -0.530 61.816 62.300 0.077 0.000 0.832 90 V CB 1.322 33.168 31.823 0.039 0.000 0.999 90 V HN 0.824 nan 8.190 nan 0.000 0.439 91 Q N 3.035 122.880 119.800 0.075 0.000 2.241 91 Q HA 0.679 5.019 4.340 -0.000 0.000 0.254 91 Q C -0.075 176.061 176.000 0.226 0.000 0.917 91 Q CA -0.418 55.435 55.803 0.084 0.000 0.919 91 Q CB 2.388 31.107 28.738 -0.032 0.000 1.237 91 Q HN 0.897 nan 8.270 nan 0.000 0.434 92 T N -0.559 114.132 114.554 0.228 0.000 2.896 92 T HA 0.820 5.169 4.350 -0.000 0.000 0.297 92 T C -0.700 174.069 174.700 0.115 0.000 1.108 92 T CA -0.753 61.490 62.100 0.239 0.000 1.004 92 T CB 1.508 70.424 68.868 0.080 0.000 1.159 92 T HN 0.607 nan 8.240 nan 0.000 0.499 93 I N 0.456 121.017 120.570 -0.016 0.000 2.918 93 I HA 0.606 4.776 4.170 -0.000 0.000 0.301 93 I C -1.479 174.497 176.117 -0.235 0.000 1.312 93 I CA -1.584 59.610 61.300 -0.178 0.000 1.007 93 I CB 1.863 39.729 38.000 -0.223 0.000 1.281 93 I HN 0.772 nan 8.210 nan 0.000 0.440 94 F N 4.587 124.514 119.950 -0.038 0.000 2.471 94 F HA 0.438 4.965 4.527 -0.000 0.000 0.353 94 F C 1.093 176.843 175.800 -0.083 0.000 1.113 94 F CA -0.119 57.859 58.000 -0.037 0.000 1.262 94 F CB 0.918 39.904 39.000 -0.024 0.000 1.146 94 F HN 0.484 nan 8.300 nan 0.000 0.578 95 A N 5.665 128.567 122.820 0.136 0.000 2.492 95 A HA 0.318 4.638 4.320 -0.000 0.000 0.254 95 A C -1.910 175.676 177.584 0.004 0.000 1.091 95 A CA -1.165 50.880 52.037 0.013 0.000 0.768 95 A CB -0.735 18.274 19.000 0.015 0.000 1.028 95 A HN 0.505 nan 8.150 nan 0.000 0.498 96 P HA 0.444 nan 4.420 nan 0.000 0.277 96 P C -2.317 174.960 177.300 -0.038 0.000 1.271 96 P CA -0.945 62.129 63.100 -0.043 0.000 0.795 96 P CB -0.586 31.071 31.700 -0.072 0.000 1.101 101 D N 0.941 121.331 120.400 -0.018 0.000 2.375 101 D HA 0.421 5.061 4.640 -0.000 0.000 0.247 101 D C 0.431 176.720 176.300 -0.018 0.000 1.061 101 D CA -0.333 53.661 54.000 -0.009 0.000 0.834 101 D CB 1.428 42.229 40.800 0.001 0.000 1.247 101 D HN 0.052 nan 8.370 nan 0.000 0.489 102 M N 1.990 121.591 119.600 0.002 0.000 2.349 102 M HA -0.057 4.423 4.480 -0.000 0.000 0.266 102 M C 1.531 177.903 176.300 0.120 0.000 1.076 102 M CA 0.810 56.121 55.300 0.019 0.000 1.126 102 M CB -0.544 32.098 32.600 0.071 0.000 1.392 102 M HN 0.441 nan 8.290 nan 0.000 0.440 103 E N 1.058 121.327 120.200 0.115 0.000 2.021 103 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 103 E C 2.139 178.796 176.600 0.096 0.000 1.015 103 E CA 1.818 58.295 56.400 0.129 0.000 0.824 103 E CB -0.688 29.056 29.700 0.074 0.000 0.762 103 E HN 0.452 nan 8.360 nan 0.000 0.454 104 A N 1.059 123.902 122.820 0.038 0.000 1.997 104 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 104 A C 2.651 180.224 177.584 -0.019 0.000 1.172 104 A CA 1.831 53.875 52.037 0.012 0.000 0.645 104 A CB -0.751 18.247 19.000 -0.004 0.000 0.813 104 A HN 0.150 nan 8.150 nan 0.000 0.454 105 V N -2.309 117.557 119.914 -0.079 0.000 2.307 105 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 105 V C 2.245 178.181 176.094 -0.264 0.000 1.045 105 V CA 1.931 64.091 62.300 -0.232 0.000 1.024 105 V CB -0.966 30.617 31.823 -0.399 0.000 0.651 105 V HN 0.831 nan 8.190 nan 0.000 0.449 106 W N 0.989 122.281 121.300 -0.012 0.000 2.402 106 W HA -0.130 4.530 4.660 -0.000 0.000 0.286 106 W C 2.495 179.010 176.519 -0.006 0.000 1.221 106 W CA 1.299 58.637 57.345 -0.011 0.000 1.257 106 W CB -0.163 29.287 29.460 -0.018 0.000 1.120 106 W HN 0.289 nan 8.180 nan 0.000 0.551 107 K N -0.056 120.448 120.400 0.174 0.000 2.228 107 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 107 K C 1.527 178.167 176.600 0.068 0.000 1.051 107 K CA 1.233 57.587 56.287 0.112 0.000 0.960 107 K CB -0.325 32.222 32.500 0.078 0.000 0.743 107 K HN -0.030 nan 8.250 nan 0.000 0.458 108 E N 1.004 121.226 120.200 0.036 0.000 2.358 108 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 108 E C -0.010 176.597 176.600 0.011 0.000 1.010 108 E CA 0.323 56.729 56.400 0.011 0.000 0.856 108 E CB 0.233 29.923 29.700 -0.016 0.000 0.795 108 E HN 0.447 nan 8.360 nan 0.000 0.504 109 A N 1.965 124.799 122.820 0.023 0.000 2.491 109 A HA 0.073 4.393 4.320 -0.000 0.000 0.261 109 A C 0.140 177.755 177.584 0.053 0.000 1.101 109 A CA 0.167 52.220 52.037 0.028 0.000 0.772 109 A CB 0.058 19.098 19.000 0.067 0.000 1.043 109 A HN -0.056 nan 8.150 nan 0.000 0.501 110 K N 3.349 123.772 120.400 0.039 0.000 2.154 110 K HA 0.288 4.608 4.320 -0.000 0.000 0.264 110 K C -1.728 174.902 176.600 0.050 0.000 1.008 110 K CA -1.634 54.677 56.287 0.040 0.000 0.937 110 K CB 0.745 33.264 32.500 0.031 0.000 1.002 110 K HN 0.376 nan 8.250 nan 0.000 0.469 111 P HA -0.133 nan 4.420 nan 0.000 0.219 111 P C -0.064 177.263 177.300 0.044 0.000 1.150 111 P CA 1.079 64.208 63.100 0.048 0.000 0.814 111 P CB 0.139 31.861 31.700 0.037 0.000 0.787 112 D N 0.343 120.767 120.400 0.039 0.000 2.309 112 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 112 D C 1.358 177.686 176.300 0.047 0.000 0.968 112 D CA 0.910 54.934 54.000 0.039 0.000 0.882 112 D CB -0.857 39.965 40.800 0.036 0.000 0.918 112 D HN 0.379 nan 8.370 nan 0.000 0.503 113 E N -0.209 120.021 120.200 0.050 0.000 2.442 113 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 113 E C 0.647 177.267 176.600 0.033 0.000 1.030 113 E CA -0.105 56.327 56.400 0.053 0.000 0.869 113 E CB 0.665 30.394 29.700 0.048 0.000 0.857 113 E HN 0.276 nan 8.360 nan 0.000 0.505 114 L N 1.609 122.862 121.223 0.050 0.000 2.312 114 L HA 0.393 4.733 4.340 -0.000 0.000 0.281 114 L C -0.205 176.688 176.870 0.038 0.000 1.070 114 L CA -0.290 54.592 54.840 0.070 0.000 0.805 114 L CB 1.076 43.202 42.059 0.112 0.000 1.174 114 L HN -0.051 nan 8.230 nan 0.000 0.434 115 M N 3.004 122.621 119.600 0.028 0.000 2.535 115 M HA 0.452 4.932 4.480 -0.000 0.000 0.314 115 M C -1.371 174.948 176.300 0.032 0.000 1.153 115 M CA -0.642 54.662 55.300 0.007 0.000 0.924 115 M CB 2.354 34.926 32.600 -0.046 0.000 1.710 115 M HN 0.346 nan 8.290 nan 0.000 0.451 116 D N 0.723 121.135 120.400 0.021 0.000 2.738 116 D HA 0.569 5.209 4.640 -0.000 0.000 0.237 116 D C -1.314 174.996 176.300 0.016 0.000 1.123 116 D CA -0.266 53.749 54.000 0.024 0.000 0.856 116 D CB 2.452 43.262 40.800 0.017 0.000 1.552 116 D HN 0.469 nan 8.370 nan 0.000 0.480 117 S N 0.811 116.523 115.700 0.019 0.000 2.536 117 S HA 0.565 5.035 4.470 -0.000 0.000 0.298 117 S C -0.371 174.244 174.600 0.025 0.000 1.083 117 S CA -0.888 57.321 58.200 0.014 0.000 0.995 117 S CB 2.208 65.410 63.200 0.004 0.000 1.058 117 S HN 0.183 nan 8.310 nan 0.000 0.488 118 K N 1.308 121.723 120.400 0.025 0.000 2.259 118 K HA 0.704 5.024 4.320 -0.000 0.000 0.252 118 K C -1.514 175.112 176.600 0.043 0.000 0.936 118 K CA -0.593 55.718 56.287 0.039 0.000 0.810 118 K CB 1.456 33.972 32.500 0.026 0.000 1.143 118 K HN 0.354 nan 8.250 nan 0.000 0.427 119 L N 1.607 122.875 121.223 0.076 0.000 2.381 119 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 119 L C -0.363 176.575 176.870 0.114 0.000 0.997 119 L CA -0.739 54.146 54.840 0.075 0.000 0.818 119 L CB 1.925 44.019 42.059 0.058 0.000 1.310 119 L HN 0.459 nan 8.230 nan 0.000 0.416 120 R N 1.110 121.662 120.500 0.087 0.000 2.368 120 R HA 0.605 4.945 4.340 -0.000 0.000 0.302 120 R C -1.123 175.259 176.300 0.136 0.000 1.002 120 R CA -0.463 55.691 56.100 0.090 0.000 0.929 120 R CB 1.003 31.328 30.300 0.042 0.000 1.073 120 R HN 0.729 nan 8.270 nan 0.000 0.464 121 C N 3.461 122.870 119.300 0.181 0.000 2.466 121 C HA 0.552 5.012 4.460 -0.000 0.000 0.379 121 C C -0.348 174.710 174.990 0.112 0.000 1.251 121 C CA -0.619 58.579 59.018 0.301 0.000 2.263 121 C CB 0.925 28.937 27.740 0.454 0.000 2.511 121 C HN 0.511 nan 8.230 nan 0.000 0.573 122 V N 2.991 123.067 119.914 0.270 0.000 2.569 122 V HA 0.398 4.518 4.120 -0.000 0.000 0.301 122 V C -1.029 175.364 176.094 0.498 0.000 1.044 122 V CA -0.381 62.023 62.300 0.174 0.000 0.874 122 V CB 1.136 33.043 31.823 0.139 0.000 1.002 122 V HN 0.625 nan 8.190 nan 0.000 0.424 123 F N 2.705 122.810 119.950 0.258 0.000 2.371 123 F HA 0.590 5.117 4.527 -0.000 0.000 0.363 123 F C 0.486 176.452 175.800 0.276 0.000 1.122 123 F CA -1.201 56.970 58.000 0.284 0.000 1.129 123 F CB 0.807 39.897 39.000 0.149 0.000 1.173 123 F HN 0.605 nan 8.300 nan 0.000 0.489 124 E N 2.892 123.353 120.200 0.434 0.000 2.212 124 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 124 E C -1.138 175.570 176.600 0.181 0.000 0.956 124 E CA -0.858 55.703 56.400 0.268 0.000 0.825 124 E CB 1.949 31.755 29.700 0.176 0.000 1.167 124 E HN 0.585 nan 8.360 nan 0.000 0.400 125 M N 0.000 119.679 119.600 0.132 0.000 2.572 125 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 125 M CA 0.000 55.316 55.300 0.026 0.000 0.988 125 M CB 0.000 32.668 32.600 0.114 0.000 1.302 125 M HN 0.000 nan 8.290 nan 0.000 0.411