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 3cjq_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVAAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRXX XXXXXXXXXX XXXXXXXITW DATA SEQUENCE EQVLEIAKQK MPDLNTTDLE AAARMIAGSA RSMGVEVVGA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.724 176.600 0.207 0.000 0.988 2 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 2 K CB 0.000 32.291 32.500 -0.349 0.000 1.064 3 K N 2.259 122.774 120.400 0.192 0.000 2.339 3 K HA 0.254 4.573 4.320 -0.000 0.000 0.286 3 K C -0.156 176.558 176.600 0.191 0.000 1.050 3 K CA -0.352 56.031 56.287 0.159 0.000 0.956 3 K CB 0.920 33.473 32.500 0.087 0.000 0.990 3 K HN 0.188 nan 8.250 nan 0.000 0.475 4 V N 5.534 125.494 119.914 0.076 0.000 2.498 4 V HA 0.036 4.155 4.120 -0.000 0.000 0.279 4 V C 1.107 177.138 176.094 -0.105 0.000 1.048 4 V CA -0.292 61.950 62.300 -0.096 0.000 0.967 4 V CB 1.193 32.932 31.823 -0.140 0.000 0.988 4 V HN 0.769 nan 8.190 nan 0.000 0.473 5 V N 1.496 121.305 119.914 -0.174 0.000 3.523 5 V HA 0.782 4.902 4.120 -0.000 0.000 0.255 5 V C 0.561 176.469 176.094 -0.311 0.000 1.226 5 V CA 0.745 62.940 62.300 -0.174 0.000 1.092 5 V CB 0.281 32.035 31.823 -0.115 0.000 0.817 5 V HN 1.016 nan 8.190 nan 0.000 0.458 6 A N -0.356 122.221 122.820 -0.405 0.000 2.594 6 A HA 0.736 5.056 4.320 -0.000 0.000 0.296 6 A C -1.360 176.034 177.584 -0.318 0.000 1.061 6 A CA 0.139 51.910 52.037 -0.444 0.000 0.689 6 A CB 2.023 20.444 19.000 -0.965 0.000 1.280 6 A HN 1.200 nan 8.150 nan 0.000 0.406 7 V N 2.884 122.673 119.914 -0.208 0.000 2.380 7 V HA 0.617 4.737 4.120 -0.000 0.000 0.286 7 V C -1.145 174.881 176.094 -0.113 0.000 1.015 7 V CA -0.372 61.838 62.300 -0.151 0.000 0.834 7 V CB 1.078 32.837 31.823 -0.107 0.000 1.009 7 V HN 0.880 nan 8.190 nan 0.000 0.428 8 V N 7.497 127.336 119.914 -0.125 0.000 2.432 8 V HA 0.418 4.537 4.120 -0.000 0.000 0.275 8 V C 0.418 176.455 176.094 -0.096 0.000 1.043 8 V CA -0.518 61.712 62.300 -0.116 0.000 0.925 8 V CB 1.602 33.327 31.823 -0.163 0.000 0.985 8 V HN 0.829 nan 8.190 nan 0.000 0.466 9 K N 6.227 126.585 120.400 -0.070 0.000 2.257 9 K HA 0.497 4.817 4.320 -0.000 0.000 0.270 9 K C -0.666 175.896 176.600 -0.063 0.000 1.098 9 K CA -0.146 56.111 56.287 -0.049 0.000 0.943 9 K CB 0.632 33.115 32.500 -0.028 0.000 1.316 9 K HN 0.531 nan 8.250 nan 0.000 0.447 10 L N 1.632 122.807 121.223 -0.080 0.000 2.416 10 L HA 0.408 4.748 4.340 -0.000 0.000 0.263 10 L C -0.133 176.708 176.870 -0.048 0.000 1.065 10 L CA -0.823 53.961 54.840 -0.093 0.000 0.798 10 L CB 1.344 43.304 42.059 -0.164 0.000 1.267 10 L HN 0.496 nan 8.230 nan 0.000 0.467 11 Q N 1.336 121.105 119.800 -0.052 0.000 2.274 11 Q HA 0.633 4.973 4.340 -0.000 0.000 0.268 11 Q C -1.857 174.121 176.000 -0.037 0.000 1.015 11 Q CA -0.332 55.459 55.803 -0.020 0.000 0.775 11 Q CB 1.889 30.622 28.738 -0.008 0.000 1.256 11 Q HN 0.465 nan 8.270 nan 0.000 0.442 12 L N 4.233 125.448 121.223 -0.013 0.000 2.393 12 L HA 0.687 5.026 4.340 -0.000 0.000 0.260 12 L C -2.414 174.519 176.870 0.105 0.000 1.002 12 L CA -2.482 52.342 54.840 -0.027 0.000 0.818 12 L CB 2.520 44.412 42.059 -0.278 0.000 1.369 12 L HN 0.551 nan 8.230 nan 0.000 0.412 13 P HA 0.151 nan 4.420 nan 0.000 0.276 13 P C -0.616 176.789 177.300 0.174 0.000 1.235 13 P CA -0.329 62.821 63.100 0.083 0.000 0.772 13 P CB 0.892 32.618 31.700 0.043 0.000 0.871 14 A N 3.471 126.335 122.820 0.074 0.000 2.565 14 A HA 0.371 4.691 4.320 -0.000 0.000 0.237 14 A C 1.716 179.295 177.584 -0.009 0.000 1.053 14 A CA 0.857 52.886 52.037 -0.012 0.000 0.755 14 A CB -1.414 17.517 19.000 -0.116 0.000 0.980 14 A HN 0.877 nan 8.150 nan 0.000 0.506 15 G N 1.348 110.099 108.800 -0.081 0.000 2.270 15 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.268 15 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.268 15 G C 1.079 176.011 174.900 0.053 0.000 0.982 15 G CA 1.153 46.230 45.100 -0.038 0.000 0.628 15 G HN 0.964 nan 8.290 nan 0.000 0.544 16 K N 1.048 121.519 120.400 0.120 0.000 2.404 16 K HA 0.583 4.903 4.320 -0.000 0.000 0.194 16 K C 1.466 178.122 176.600 0.093 0.000 1.023 16 K CA 0.602 56.943 56.287 0.091 0.000 1.094 16 K CB -0.155 32.381 32.500 0.059 0.000 0.841 16 K HN 0.668 nan 8.250 nan 0.000 0.523 17 A N 1.586 124.505 122.820 0.166 0.000 2.567 17 A HA 0.069 4.389 4.320 -0.000 0.000 0.240 17 A C 0.323 177.916 177.584 0.016 0.000 1.053 17 A CA 0.515 52.562 52.037 0.018 0.000 0.755 17 A CB -0.045 18.900 19.000 -0.091 0.000 0.978 17 A HN 0.465 nan 8.150 nan 0.000 0.507 18 T N -0.374 114.178 114.554 -0.002 0.000 2.907 18 T HA 0.737 5.086 4.350 -0.000 0.000 0.290 18 T C -2.397 172.305 174.700 0.004 0.000 1.066 18 T CA -1.285 60.818 62.100 0.004 0.000 1.012 18 T CB 1.987 70.855 68.868 -0.001 0.000 1.184 18 T HN 0.340 nan 8.240 nan 0.000 0.522 19 P HA 0.277 nan 4.420 nan 0.000 0.249 19 P C 0.375 177.664 177.300 -0.018 0.000 1.241 19 P CA -0.079 63.021 63.100 -0.001 0.000 0.781 19 P CB -0.400 31.303 31.700 0.005 0.000 1.088 20 A N 1.295 124.103 122.820 -0.020 0.000 2.287 20 A HA 0.538 4.858 4.320 -0.000 0.000 0.273 20 A C -2.323 175.236 177.584 -0.042 0.000 1.091 20 A CA -1.749 50.271 52.037 -0.028 0.000 0.817 20 A CB -0.868 18.119 19.000 -0.022 0.000 1.069 20 A HN -0.006 nan 8.150 nan 0.000 0.492 21 P HA 0.049 nan 4.420 nan 0.000 0.266 21 P C -1.700 175.565 177.300 -0.058 0.000 1.193 21 P CA -0.516 62.549 63.100 -0.057 0.000 0.770 21 P CB 0.121 31.791 31.700 -0.050 0.000 0.836 22 P HA -0.037 nan 4.420 nan 0.000 0.227 22 P C 1.153 178.377 177.300 -0.127 0.000 1.161 22 P CA 0.673 63.716 63.100 -0.095 0.000 0.788 22 P CB 0.065 31.704 31.700 -0.101 0.000 0.822 23 V N 1.284 121.121 119.914 -0.129 0.000 2.255 23 V HA -0.208 3.911 4.120 -0.000 0.000 0.247 23 V C 2.852 178.853 176.094 -0.156 0.000 1.051 23 V CA 2.451 64.648 62.300 -0.172 0.000 1.018 23 V CB -1.887 29.890 31.823 -0.078 0.000 0.641 23 V HN 0.180 nan 8.190 nan 0.000 0.445 24 G N 1.408 110.149 108.800 -0.097 0.000 2.631 24 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 24 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 24 G C 0.123 174.963 174.900 -0.100 0.000 1.214 24 G CA 1.553 46.604 45.100 -0.081 0.000 0.785 24 G HN 0.591 nan 8.290 nan 0.000 0.596 25 P HA 0.105 nan 4.420 nan 0.000 0.221 25 P C 1.944 179.166 177.300 -0.129 0.000 1.155 25 P CA 1.700 64.737 63.100 -0.105 0.000 0.812 25 P CB -0.085 31.562 31.700 -0.088 0.000 0.801 26 A N -0.528 122.206 122.820 -0.142 0.000 1.969 26 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 26 A C 2.060 179.558 177.584 -0.144 0.000 1.169 26 A CA 1.464 53.413 52.037 -0.147 0.000 0.635 26 A CB -1.196 17.698 19.000 -0.176 0.000 0.810 26 A HN 0.154 nan 8.150 nan 0.000 0.445 27 L N -1.864 119.241 121.223 -0.198 0.000 2.575 27 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 27 L C 2.496 179.294 176.870 -0.120 0.000 1.075 27 L CA 1.042 55.764 54.840 -0.198 0.000 0.867 27 L CB -0.382 41.437 42.059 -0.400 0.000 1.097 27 L HN 0.324 nan 8.230 nan 0.000 0.485 28 G N -0.067 108.658 108.800 -0.125 0.000 2.418 28 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.217 28 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.217 28 G C 1.349 176.182 174.900 -0.111 0.000 1.158 28 G CA 0.857 45.901 45.100 -0.092 0.000 0.771 28 G HN 0.570 nan 8.290 nan 0.000 0.545 29 Q N -0.589 119.101 119.800 -0.183 0.000 2.437 29 Q HA -0.047 4.293 4.340 -0.000 0.000 0.210 29 Q C 1.288 177.025 176.000 -0.438 0.000 0.972 29 Q CA 1.353 56.983 55.803 -0.289 0.000 0.903 29 Q CB -0.338 28.198 28.738 -0.336 0.000 0.967 29 Q HN 0.662 nan 8.270 nan 0.000 0.486 30 H N -0.706 118.331 119.070 -0.055 0.000 2.594 30 H HA 0.318 4.874 4.556 -0.000 0.000 0.279 30 H C 0.727 176.051 175.328 -0.006 0.000 1.042 30 H CA 0.097 56.124 56.048 -0.033 0.000 1.177 30 H CB 1.183 30.916 29.762 -0.048 0.000 1.524 30 H HN 0.454 nan 8.280 nan 0.000 0.537 31 G N 1.063 109.889 108.800 0.043 0.000 2.225 31 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 31 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 31 G C 0.403 175.360 174.900 0.094 0.000 1.024 31 G CA 0.229 45.359 45.100 0.050 0.000 0.784 31 G HN 0.657 nan 8.290 nan 0.000 0.507 32 A N -0.255 122.625 122.820 0.100 0.000 2.425 32 A HA 0.553 4.872 4.320 -0.000 0.000 0.249 32 A C 0.816 178.477 177.584 0.128 0.000 1.084 32 A CA 0.010 52.144 52.037 0.162 0.000 0.781 32 A CB 0.343 19.398 19.000 0.092 0.000 1.019 32 A HN 0.602 nan 8.150 nan 0.000 0.490 33 N N 2.297 121.157 118.700 0.265 0.000 2.399 33 N HA -0.027 4.712 4.740 -0.000 0.000 0.284 33 N C 1.269 176.904 175.510 0.208 0.000 1.283 33 N CA 0.085 53.276 53.050 0.235 0.000 0.972 33 N CB -0.122 38.532 38.487 0.278 0.000 1.328 33 N HN 0.619 nan 8.380 nan 0.000 0.486 34 I N 0.215 120.829 120.570 0.074 0.000 2.361 34 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 34 I C 1.717 177.907 176.117 0.123 0.000 1.133 34 I CA 0.780 62.101 61.300 0.036 0.000 1.413 34 I CB -0.246 37.745 38.000 -0.015 0.000 1.073 34 I HN 0.290 nan 8.210 nan 0.000 0.424 35 M N 1.377 121.048 119.600 0.117 0.000 2.099 35 M HA -0.168 4.311 4.480 -0.000 0.000 0.262 35 M C 2.264 178.653 176.300 0.149 0.000 1.067 35 M CA 1.842 57.207 55.300 0.109 0.000 1.124 35 M CB -1.103 31.546 32.600 0.081 0.000 1.353 35 M HN 0.323 nan 8.290 nan 0.000 0.410 36 E N -0.140 120.196 120.200 0.227 0.000 2.085 36 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 36 E C 1.881 178.699 176.600 0.363 0.000 0.994 36 E CA 1.504 58.076 56.400 0.287 0.000 0.801 36 E CB -0.588 29.319 29.700 0.345 0.000 0.743 36 E HN 0.414 nan 8.360 nan 0.000 0.453 37 F N -0.063 120.047 119.950 0.268 0.000 2.102 37 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 37 F C 2.058 177.828 175.800 -0.050 0.000 1.105 37 F CA 1.459 59.481 58.000 0.037 0.000 1.239 37 F CB -0.594 38.133 39.000 -0.455 0.000 0.991 37 F HN -0.071 nan 8.300 nan 0.000 0.474 38 V N 1.097 120.940 119.914 -0.118 0.000 2.231 38 V HA -0.416 3.704 4.120 -0.000 0.000 0.250 38 V C 2.792 178.799 176.094 -0.144 0.000 1.058 38 V CA 2.361 64.565 62.300 -0.161 0.000 1.022 38 V CB -1.776 30.047 31.823 -0.000 0.000 0.640 38 V HN 0.537 nan 8.190 nan 0.000 0.445 39 A N -0.569 122.222 122.820 -0.049 0.000 1.930 39 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 39 A C 2.377 179.942 177.584 -0.032 0.000 1.175 39 A CA 2.067 54.092 52.037 -0.020 0.000 0.627 39 A CB -0.737 18.278 19.000 0.025 0.000 0.815 39 A HN 0.613 nan 8.150 nan 0.000 0.443 40 A N -1.093 121.716 122.820 -0.019 0.000 1.873 40 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 40 A C 2.065 179.635 177.584 -0.024 0.000 1.186 40 A CA 1.521 53.605 52.037 0.077 0.000 0.616 40 A CB -0.728 18.450 19.000 0.297 0.000 0.823 40 A HN 0.752 nan 8.150 nan 0.000 0.442 41 F N 1.141 120.702 119.950 -0.649 0.000 2.234 41 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 41 F C 1.828 177.442 175.800 -0.311 0.000 1.087 41 F CA 1.779 59.334 58.000 -0.741 0.000 1.340 41 F CB -0.109 38.011 39.000 -1.467 0.000 1.031 41 F HN 0.176 nan 8.300 nan 0.000 0.500 42 N N 0.835 119.386 118.700 -0.249 0.000 2.250 42 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 42 N C 2.064 177.440 175.510 -0.223 0.000 1.017 42 N CA 1.301 54.212 53.050 -0.232 0.000 0.866 42 N CB -0.747 37.703 38.487 -0.061 0.000 0.985 42 N HN 0.401 nan 8.380 nan 0.000 0.429 43 A N 0.944 123.684 122.820 -0.134 0.000 1.877 43 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 43 A C 2.181 179.709 177.584 -0.093 0.000 1.186 43 A CA 1.945 53.935 52.037 -0.078 0.000 0.620 43 A CB -0.836 18.151 19.000 -0.021 0.000 0.822 43 A HN 0.293 nan 8.150 nan 0.000 0.443 44 A N -1.051 121.713 122.820 -0.093 0.000 2.168 44 A HA 0.141 4.460 4.320 -0.000 0.000 0.215 44 A C 1.871 179.354 177.584 -0.168 0.000 1.152 44 A CA 1.985 53.979 52.037 -0.072 0.000 0.716 44 A CB -0.627 18.405 19.000 0.054 0.000 0.794 44 A HN 0.901 nan 8.150 nan 0.000 0.465 45 T N -5.682 108.686 114.554 -0.310 0.000 3.144 45 T HA 0.479 4.828 4.350 -0.000 0.000 0.290 45 T C 1.398 175.959 174.700 -0.231 0.000 0.966 45 T CA 0.848 62.752 62.100 -0.327 0.000 0.907 45 T CB -0.030 68.491 68.868 -0.578 0.000 1.152 45 T HN 0.442 nan 8.240 nan 0.000 0.532 46 A N 2.405 125.120 122.820 -0.175 0.000 2.084 46 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 46 A C 2.247 179.788 177.584 -0.070 0.000 1.161 46 A CA 1.805 53.781 52.037 -0.102 0.000 0.653 46 A CB -1.031 17.925 19.000 -0.073 0.000 0.802 46 A HN 0.754 nan 8.150 nan 0.000 0.457 47 N N -0.014 118.641 118.700 -0.074 0.000 2.022 47 N HA -0.142 4.598 4.740 -0.000 0.000 0.195 47 N C 1.432 176.927 175.510 -0.025 0.000 1.063 47 N CA 1.793 54.818 53.050 -0.042 0.000 0.851 47 N CB -0.234 38.229 38.487 -0.040 0.000 1.050 47 N HN 0.497 nan 8.380 nan 0.000 0.425 48 M N 1.321 120.896 119.600 -0.042 0.000 2.826 48 M HA 0.081 4.561 4.480 -0.000 0.000 0.217 48 M C 1.413 177.719 176.300 0.010 0.000 1.049 48 M CA 0.566 55.859 55.300 -0.011 0.000 1.052 48 M CB -0.726 31.836 32.600 -0.064 0.000 1.709 48 M HN 0.457 nan 8.290 nan 0.000 0.529 49 G N 1.349 110.160 108.800 0.019 0.000 2.686 49 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.329 49 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.329 49 G C 0.599 175.506 174.900 0.012 0.000 1.187 49 G CA 0.811 45.941 45.100 0.050 0.000 0.965 49 G HN 0.486 nan 8.290 nan 0.000 0.549 50 D N 2.045 122.475 120.400 0.049 0.000 2.369 50 D HA 0.592 5.232 4.640 -0.000 0.000 0.211 50 D C 1.468 177.662 176.300 -0.177 0.000 1.077 50 D CA 1.060 55.067 54.000 0.011 0.000 0.842 50 D CB -0.009 40.873 40.800 0.138 0.000 0.947 50 D HN 0.766 nan 8.370 nan 0.000 0.509 51 A N 0.041 122.561 122.820 -0.500 0.000 2.262 51 A HA 0.526 4.845 4.320 -0.000 0.000 0.273 51 A C 0.070 177.480 177.584 -0.289 0.000 1.202 51 A CA -0.135 51.452 52.037 -0.749 0.000 0.811 51 A CB 0.433 18.688 19.000 -1.242 0.000 1.159 51 A HN 0.192 nan 8.150 nan 0.000 0.505 52 I N 0.202 120.634 120.570 -0.231 0.000 2.439 52 I HA 0.320 4.489 4.170 -0.000 0.000 0.283 52 I C -1.149 174.953 176.117 -0.024 0.000 1.023 52 I CA -0.398 60.859 61.300 -0.072 0.000 1.100 52 I CB 1.936 39.909 38.000 -0.046 0.000 1.238 52 I HN 0.229 nan 8.210 nan 0.000 0.445 53 V N 8.143 128.094 119.914 0.062 0.000 2.334 53 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 53 V C -2.375 173.804 176.094 0.143 0.000 1.016 53 V CA -1.970 60.404 62.300 0.124 0.000 0.832 53 V CB 1.292 33.257 31.823 0.237 0.000 0.999 53 V HN 0.510 nan 8.190 nan 0.000 0.439 54 P HA 0.248 nan 4.420 nan 0.000 0.276 54 P C -0.794 176.596 177.300 0.151 0.000 1.243 54 P CA 0.047 63.203 63.100 0.093 0.000 0.768 54 P CB 1.274 33.013 31.700 0.066 0.000 0.856 55 V N 3.813 123.817 119.914 0.150 0.000 2.525 55 V HA 0.296 4.416 4.120 -0.000 0.000 0.299 55 V C -0.571 175.615 176.094 0.153 0.000 1.034 55 V CA -0.679 61.765 62.300 0.240 0.000 0.863 55 V CB 1.528 33.596 31.823 0.409 0.000 0.999 55 V HN 0.387 nan 8.190 nan 0.000 0.423 56 E N 5.434 125.732 120.200 0.164 0.000 2.249 56 E HA 0.466 4.816 4.350 -0.000 0.000 0.280 56 E C -1.182 175.508 176.600 0.150 0.000 1.016 56 E CA -0.495 55.963 56.400 0.097 0.000 0.830 56 E CB 1.913 31.656 29.700 0.071 0.000 1.081 56 E HN 0.605 nan 8.360 nan 0.000 0.395 57 I N 2.324 122.910 120.570 0.028 0.000 2.355 57 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 57 I C -0.155 175.945 176.117 -0.028 0.000 0.999 57 I CA -0.215 61.098 61.300 0.022 0.000 1.163 57 I CB 1.810 39.651 38.000 -0.264 0.000 1.316 57 I HN 0.263 nan 8.210 nan 0.000 0.454 58 T N 6.917 121.491 114.554 0.033 0.000 2.762 58 T HA 0.497 4.846 4.350 -0.000 0.000 0.303 58 T C 0.224 174.746 174.700 -0.296 0.000 0.977 58 T CA -0.332 61.669 62.100 -0.165 0.000 0.961 58 T CB -0.011 68.769 68.868 -0.148 0.000 0.944 58 T HN 0.211 nan 8.240 nan 0.000 0.481 59 I N 3.537 123.909 120.570 -0.331 0.000 2.365 59 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 59 I C -0.220 175.662 176.117 -0.391 0.000 1.004 59 I CA -0.811 60.360 61.300 -0.214 0.000 1.311 59 I CB 0.475 38.376 38.000 -0.164 0.000 1.401 59 I HN 0.510 nan 8.210 nan 0.000 0.491 60 Y N 2.644 122.976 120.300 0.054 0.000 2.519 60 Y HA 0.430 4.980 4.550 -0.000 0.000 0.324 60 Y C 1.502 177.417 175.900 0.025 0.000 1.214 60 Y CA -0.452 57.664 58.100 0.027 0.000 1.260 60 Y CB 1.244 39.724 38.460 0.032 0.000 1.311 60 Y HN 0.666 nan 8.280 nan 0.000 0.505 61 A N 0.474 123.406 122.820 0.187 0.000 1.958 61 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 61 A C 1.448 179.098 177.584 0.110 0.000 1.178 61 A CA 2.226 54.330 52.037 0.112 0.000 0.642 61 A CB -0.829 18.226 19.000 0.092 0.000 0.816 61 A HN 0.823 nan 8.150 nan 0.000 0.453 62 D N -2.057 118.418 120.400 0.126 0.000 2.336 62 D HA 0.129 4.769 4.640 -0.000 0.000 0.228 62 D C 0.769 177.136 176.300 0.111 0.000 1.120 62 D CA 0.121 54.177 54.000 0.094 0.000 0.839 62 D CB -0.356 40.480 40.800 0.061 0.000 0.932 62 D HN 0.547 nan 8.370 nan 0.000 0.509 63 R N -1.187 119.400 120.500 0.144 0.000 3.749 63 R HA -0.175 4.165 4.340 -0.000 0.000 0.476 63 R C 0.476 176.915 176.300 0.232 0.000 0.814 63 R CA 1.215 57.415 56.100 0.168 0.000 1.494 63 R CB -2.552 27.826 30.300 0.130 0.000 2.164 63 R HN 0.418 nan 8.270 nan 0.000 0.473 64 S N 1.062 116.885 115.700 0.205 0.000 2.584 64 S HA 0.540 5.009 4.470 -0.000 0.000 0.270 64 S C 0.156 174.992 174.600 0.393 0.000 1.346 64 S CA -0.188 58.123 58.200 0.185 0.000 1.018 64 S CB 0.688 63.916 63.200 0.047 0.000 0.899 64 S HN 0.358 nan 8.310 nan 0.000 0.542 65 F N -1.964 118.158 119.950 0.287 0.000 2.692 65 F HA 0.893 5.420 4.527 -0.000 0.000 0.320 65 F C -0.417 175.601 175.800 0.363 0.000 1.123 65 F CA -0.943 57.242 58.000 0.308 0.000 0.961 65 F CB 1.459 40.556 39.000 0.161 0.000 1.383 65 F HN 0.632 nan 8.300 nan 0.000 0.483 66 T N 0.993 115.924 114.554 0.629 0.000 2.883 66 T HA 0.714 5.064 4.350 -0.000 0.000 0.301 66 T C -2.075 172.979 174.700 0.590 0.000 1.158 66 T CA -0.579 61.812 62.100 0.485 0.000 1.007 66 T CB 1.536 70.628 68.868 0.374 0.000 1.186 66 T HN 0.909 nan 8.240 nan 0.000 0.499 67 F N 1.040 121.194 119.950 0.339 0.000 2.615 67 F HA 0.817 5.344 4.527 -0.000 0.000 0.312 67 F C -2.044 173.893 175.800 0.229 0.000 1.119 67 F CA -1.001 57.189 58.000 0.316 0.000 0.979 67 F CB 0.857 40.157 39.000 0.499 0.000 1.266 67 F HN 0.309 nan 8.300 nan 0.000 0.444 68 V N 2.661 122.699 119.914 0.207 0.000 2.487 68 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 68 V C -0.194 176.040 176.094 0.233 0.000 1.028 68 V CA -0.449 61.904 62.300 0.088 0.000 0.860 68 V CB 2.003 33.867 31.823 0.068 0.000 0.991 68 V HN 1.022 nan 8.190 nan 0.000 0.427 69 T N 2.126 116.807 114.554 0.211 0.000 2.882 69 T HA 0.648 4.997 4.350 -0.000 0.000 0.287 69 T C -0.364 174.412 174.700 0.126 0.000 0.992 69 T CA -0.747 61.492 62.100 0.232 0.000 1.076 69 T CB 1.550 70.567 68.868 0.247 0.000 0.961 69 T HN 0.498 nan 8.240 nan 0.000 0.490 70 K N 1.155 121.625 120.400 0.117 0.000 2.132 70 K HA 0.547 4.867 4.320 -0.000 0.000 0.241 70 K C 0.331 176.969 176.600 0.064 0.000 1.000 70 K CA -0.770 55.562 56.287 0.075 0.000 0.911 70 K CB 1.024 33.563 32.500 0.065 0.000 1.093 70 K HN 0.866 nan 8.250 nan 0.000 0.460 71 T N 0.303 114.887 114.554 0.049 0.000 2.869 71 T HA 0.328 4.677 4.350 -0.000 0.000 0.295 71 T C -2.210 172.517 174.700 0.045 0.000 0.987 71 T CA -1.708 60.419 62.100 0.044 0.000 1.109 71 T CB 0.817 69.710 68.868 0.042 0.000 0.932 71 T HN 0.232 nan 8.240 nan 0.000 0.518 72 P HA 0.235 nan 4.420 nan 0.000 0.278 72 P C -2.433 174.906 177.300 0.065 0.000 1.270 72 P CA -0.990 62.130 63.100 0.032 0.000 0.800 72 P CB -0.735 30.950 31.700 -0.026 0.000 1.142 73 P HA 0.169 nan 4.420 nan 0.000 0.281 73 P C 0.245 177.600 177.300 0.090 0.000 1.249 73 P CA -0.262 62.880 63.100 0.071 0.000 0.810 73 P CB 0.394 32.131 31.700 0.062 0.000 1.008 74 A N 2.596 125.451 122.820 0.058 0.000 1.883 74 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 74 A C 2.107 179.723 177.584 0.054 0.000 1.339 74 A CA 3.503 55.566 52.037 0.043 0.000 0.692 74 A CB -2.149 16.865 19.000 0.024 0.000 0.845 74 A HN 0.715 nan 8.150 nan 0.000 0.467 75 S N -0.624 115.108 115.700 0.054 0.000 2.327 75 S HA -0.444 4.026 4.470 -0.000 0.000 0.374 75 S C 1.682 176.327 174.600 0.074 0.000 1.025 75 S CA 2.398 60.633 58.200 0.058 0.000 2.076 75 S CB -1.637 61.604 63.200 0.069 0.000 1.611 75 S HN 1.167 nan 8.310 nan 0.000 0.473 76 Y N 2.450 122.749 120.300 -0.001 0.000 2.132 76 Y HA -0.126 4.424 4.550 -0.000 0.000 0.280 76 Y C 2.065 177.960 175.900 -0.009 0.000 1.193 76 Y CA 1.816 59.914 58.100 -0.002 0.000 1.157 76 Y CB -0.498 37.965 38.460 0.004 0.000 0.966 76 Y HN 0.326 nan 8.280 nan 0.000 0.511 77 L N 0.760 122.040 121.223 0.094 0.000 2.821 77 L HA -0.102 4.238 4.340 -0.000 0.000 0.254 77 L C 1.043 177.846 176.870 -0.112 0.000 1.151 77 L CA 0.291 55.126 54.840 -0.009 0.000 0.937 77 L CB -0.477 41.647 42.059 0.109 0.000 1.141 77 L HN 0.495 nan 8.230 nan 0.000 0.425 78 I N -1.459 119.011 120.570 -0.167 0.000 3.578 78 I HA 0.005 4.175 4.170 -0.000 0.000 0.238 78 I C 1.475 177.471 176.117 -0.202 0.000 1.080 78 I CA -0.461 60.749 61.300 -0.149 0.000 1.538 78 I CB -0.030 37.908 38.000 -0.103 0.000 1.477 78 I HN 0.085 nan 8.210 nan 0.000 0.464 100 T N -0.684 113.844 114.554 -0.043 0.000 2.886 100 T HA 0.525 4.875 4.350 -0.000 0.000 0.330 100 T C -0.192 174.489 174.700 -0.032 0.000 1.488 100 T CA 0.286 62.298 62.100 -0.147 0.000 1.054 100 T CB 1.347 70.041 68.868 -0.289 0.000 1.348 100 T HN 2.082 nan 8.240 nan 0.000 0.489 101 W N 1.605 122.901 121.300 -0.008 0.000 2.816 101 W HA 0.496 5.155 4.660 -0.000 0.000 0.302 101 W C 1.139 177.655 176.519 -0.005 0.000 1.063 101 W CA 0.906 58.248 57.345 -0.006 0.000 1.644 101 W CB -0.065 29.392 29.460 -0.005 0.000 1.201 101 W HN 0.579 nan 8.180 nan 0.000 0.506 102 E N -0.428 119.741 120.200 -0.051 0.000 2.571 102 E HA 0.011 4.361 4.350 -0.000 0.000 0.222 102 E C 2.204 178.733 176.600 -0.119 0.000 0.904 102 E CA 0.661 57.121 56.400 0.100 0.000 1.157 102 E CB 0.007 29.964 29.700 0.429 0.000 1.158 102 E HN 0.421 nan 8.360 nan 0.000 0.540 103 Q N 1.201 120.717 119.800 -0.472 0.000 2.522 103 Q HA -0.064 4.276 4.340 -0.000 0.000 0.216 103 Q C 2.092 177.975 176.000 -0.195 0.000 0.986 103 Q CA 1.190 56.793 55.803 -0.333 0.000 0.901 103 Q CB -1.198 27.210 28.738 -0.550 0.000 0.954 103 Q HN 0.098 nan 8.270 nan 0.000 0.502 104 V N 0.384 120.198 119.914 -0.166 0.000 2.867 104 V HA -0.187 3.933 4.120 -0.000 0.000 0.260 104 V C 2.076 178.139 176.094 -0.052 0.000 1.099 104 V CA 1.420 63.663 62.300 -0.096 0.000 1.122 104 V CB -0.466 31.315 31.823 -0.070 0.000 0.708 104 V HN 0.742 nan 8.190 nan 0.000 0.490 105 L N -0.361 120.840 121.223 -0.038 0.000 2.610 105 L HA 0.048 4.387 4.340 -0.000 0.000 0.232 105 L C 2.057 178.918 176.870 -0.015 0.000 1.149 105 L CA 0.579 55.414 54.840 -0.009 0.000 0.872 105 L CB -0.172 41.899 42.059 0.021 0.000 0.992 105 L HN 0.255 nan 8.230 nan 0.000 0.447 106 E N -0.204 119.969 120.200 -0.044 0.000 2.539 106 E HA 0.143 4.492 4.350 -0.000 0.000 0.215 106 E C 1.644 178.216 176.600 -0.046 0.000 0.965 106 E CA 0.297 56.672 56.400 -0.042 0.000 1.019 106 E CB 0.406 30.074 29.700 -0.054 0.000 1.059 106 E HN 0.393 nan 8.360 nan 0.000 0.496 107 I N -0.496 120.042 120.570 -0.054 0.000 3.339 107 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 107 I C 1.653 177.756 176.117 -0.024 0.000 1.201 107 I CA 0.625 61.899 61.300 -0.043 0.000 1.434 107 I CB 0.193 38.158 38.000 -0.059 0.000 1.152 107 I HN 0.017 nan 8.210 nan 0.000 0.443 108 A N 0.540 123.347 122.820 -0.023 0.000 2.265 108 A HA 0.075 4.395 4.320 -0.000 0.000 0.213 108 A C 1.716 179.298 177.584 -0.004 0.000 1.255 108 A CA 0.769 52.800 52.037 -0.010 0.000 0.862 108 A CB -0.450 18.544 19.000 -0.009 0.000 0.852 108 A HN 0.313 nan 8.150 nan 0.000 0.484 109 K N -1.462 118.935 120.400 -0.006 0.000 2.529 109 K HA 0.148 4.468 4.320 -0.000 0.000 0.215 109 K C 0.626 177.226 176.600 -0.000 0.000 1.286 109 K CA 0.080 56.367 56.287 -0.001 0.000 0.997 109 K CB 0.599 33.099 32.500 0.001 0.000 1.063 109 K HN 0.422 nan 8.250 nan 0.000 0.590 110 Q N 0.482 120.280 119.800 -0.004 0.000 2.225 110 Q HA 0.132 4.472 4.340 -0.000 0.000 0.259 110 Q C 0.305 176.308 176.000 0.005 0.000 0.872 110 Q CA 0.040 55.844 55.803 0.000 0.000 1.042 110 Q CB 0.707 29.442 28.738 -0.005 0.000 1.142 110 Q HN 0.010 nan 8.270 nan 0.000 0.463 111 K N -0.533 119.870 120.400 0.005 0.000 2.424 111 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 111 K C 1.684 178.292 176.600 0.012 0.000 1.279 111 K CA 0.197 56.490 56.287 0.010 0.000 0.918 111 K CB 0.075 32.578 32.500 0.006 0.000 1.287 111 K HN 0.107 nan 8.250 nan 0.000 0.502 112 M N 1.649 121.254 119.600 0.009 0.000 2.605 112 M HA -0.108 4.372 4.480 -0.000 0.000 0.269 112 M C -0.849 175.458 176.300 0.012 0.000 1.064 112 M CA 1.720 57.026 55.300 0.010 0.000 1.078 112 M CB -2.412 30.192 32.600 0.008 0.000 1.234 112 M HN -0.161 nan 8.290 nan 0.000 0.483 113 P HA -0.139 nan 4.420 nan 0.000 0.233 113 P C -0.279 177.030 177.300 0.016 0.000 1.157 113 P CA 1.299 64.406 63.100 0.012 0.000 0.764 113 P CB -0.309 31.397 31.700 0.011 0.000 0.798 114 D N -2.967 117.443 120.400 0.017 0.000 2.520 114 D HA 0.233 4.873 4.640 -0.000 0.000 0.223 114 D C 0.785 177.098 176.300 0.021 0.000 1.186 114 D CA 0.164 54.177 54.000 0.022 0.000 0.821 114 D CB 0.679 41.493 40.800 0.024 0.000 1.072 114 D HN 0.184 nan 8.370 nan 0.000 0.518 115 L N -0.899 120.334 121.223 0.017 0.000 2.363 115 L HA 0.432 4.772 4.340 -0.000 0.000 0.239 115 L C -0.116 176.762 176.870 0.014 0.000 1.172 115 L CA -0.633 54.217 54.840 0.015 0.000 1.126 115 L CB 1.152 43.219 42.059 0.013 0.000 1.616 115 L HN -0.374 nan 8.230 nan 0.000 0.457 116 N N -1.871 116.836 118.700 0.012 0.000 2.116 116 N HA 0.097 4.837 4.740 -0.000 0.000 0.230 116 N C -0.697 174.819 175.510 0.009 0.000 1.326 116 N CA 0.136 53.193 53.050 0.011 0.000 0.867 116 N CB 1.127 39.620 38.487 0.011 0.000 1.174 116 N HN 0.429 nan 8.380 nan 0.000 0.506 117 T N 0.070 114.629 114.554 0.009 0.000 3.734 117 T HA 0.026 4.375 4.350 -0.000 0.000 0.238 117 T C 0.659 175.363 174.700 0.007 0.000 1.205 117 T CA -0.228 61.877 62.100 0.008 0.000 1.606 117 T CB -0.779 68.094 68.868 0.007 0.000 0.832 117 T HN 0.222 nan 8.240 nan 0.000 0.655 118 T N -0.797 113.761 114.554 0.007 0.000 3.309 118 T HA -0.211 4.139 4.350 -0.000 0.000 0.270 118 T C 0.803 175.507 174.700 0.007 0.000 1.251 118 T CA 1.260 63.364 62.100 0.007 0.000 1.110 118 T CB -0.993 67.879 68.868 0.007 0.000 0.739 118 T HN 0.482 nan 8.240 nan 0.000 0.672 119 D N 0.059 120.463 120.400 0.007 0.000 2.490 119 D HA 0.254 4.894 4.640 -0.000 0.000 0.255 119 D C 1.562 177.866 176.300 0.007 0.000 1.248 119 D CA 0.070 54.074 54.000 0.007 0.000 0.887 119 D CB -0.660 40.144 40.800 0.007 0.000 0.978 119 D HN 0.474 nan 8.370 nan 0.000 0.491 120 L N 0.406 121.633 121.223 0.007 0.000 2.848 120 L HA -0.493 3.847 4.340 -0.000 0.000 0.205 120 L C 1.775 178.650 176.870 0.007 0.000 2.222 120 L CA 2.747 57.591 54.840 0.007 0.000 0.720 120 L CB -0.550 41.513 42.059 0.007 0.000 1.637 120 L HN 0.402 nan 8.230 nan 0.000 0.399 121 E N -0.947 119.258 120.200 0.008 0.000 2.435 121 E HA 0.094 4.444 4.350 -0.000 0.000 0.195 121 E C 1.628 178.233 176.600 0.008 0.000 1.029 121 E CA 0.721 57.126 56.400 0.008 0.000 0.865 121 E CB -0.143 29.563 29.700 0.010 0.000 0.833 121 E HN 0.629 nan 8.360 nan 0.000 0.510 122 A N 1.100 123.924 122.820 0.007 0.000 2.123 122 A HA 0.369 4.689 4.320 -0.000 0.000 0.214 122 A C 2.222 179.810 177.584 0.007 0.000 1.152 122 A CA 0.841 52.882 52.037 0.007 0.000 0.728 122 A CB -0.205 18.799 19.000 0.007 0.000 0.814 122 A HN 0.367 nan 8.150 nan 0.000 0.464 123 A N 0.077 122.901 122.820 0.006 0.000 1.849 123 A HA 0.364 4.684 4.320 -0.000 0.000 0.214 123 A C 2.446 180.032 177.584 0.004 0.000 1.269 123 A CA 1.697 53.737 52.037 0.005 0.000 0.605 123 A CB -1.496 17.507 19.000 0.005 0.000 0.937 123 A HN 1.259 nan 8.150 nan 0.000 0.461 124 A N 0.308 123.130 122.820 0.003 0.000 1.826 124 A HA -0.415 3.905 4.320 -0.000 0.000 0.267 124 A C 2.134 179.719 177.584 0.003 0.000 2.510 124 A CA 3.004 55.042 52.037 0.002 0.000 0.865 124 A CB -1.192 17.811 19.000 0.006 0.000 0.830 124 A HN 0.606 nan 8.150 nan 0.000 0.508 125 R N -1.512 118.992 120.500 0.006 0.000 2.117 125 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 125 R C 2.482 178.785 176.300 0.005 0.000 1.143 125 R CA 1.758 57.863 56.100 0.007 0.000 0.968 125 R CB -0.451 29.854 30.300 0.008 0.000 0.863 125 R HN 0.796 nan 8.270 nan 0.000 0.444 126 M N 0.803 120.406 119.600 0.005 0.000 2.062 126 M HA -0.177 4.303 4.480 -0.000 0.000 0.259 126 M C 2.205 178.507 176.300 0.003 0.000 1.076 126 M CA 1.841 57.144 55.300 0.005 0.000 1.122 126 M CB -0.181 32.422 32.600 0.006 0.000 1.312 126 M HN 0.091 nan 8.290 nan 0.000 0.412 127 I N 0.916 121.487 120.570 0.001 0.000 2.113 127 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 127 I C 2.703 178.816 176.117 -0.007 0.000 1.064 127 I CA 1.722 63.021 61.300 -0.002 0.000 1.320 127 I CB -0.775 37.221 38.000 -0.006 0.000 1.028 127 I HN 0.471 nan 8.210 nan 0.000 0.406 128 A N 0.864 123.680 122.820 -0.007 0.000 1.841 128 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 128 A C 2.490 180.072 177.584 -0.002 0.000 1.199 128 A CA 2.142 54.175 52.037 -0.007 0.000 0.621 128 A CB -1.711 17.288 19.000 -0.001 0.000 0.835 128 A HN 0.471 nan 8.150 nan 0.000 0.445 129 G N -0.925 107.876 108.800 0.002 0.000 2.606 129 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.221 129 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.221 129 G C 1.960 176.861 174.900 0.003 0.000 1.152 129 G CA 1.850 46.952 45.100 0.004 0.000 0.765 129 G HN 0.545 nan 8.290 nan 0.000 0.595 130 S N 0.441 116.142 115.700 0.002 0.000 2.338 130 S HA 0.045 4.515 4.470 -0.000 0.000 0.218 130 S C 2.847 177.445 174.600 -0.003 0.000 1.032 130 S CA 1.626 59.827 58.200 0.002 0.000 0.999 130 S CB -0.681 62.521 63.200 0.003 0.000 0.905 130 S HN 0.733 nan 8.310 nan 0.000 0.439 131 A N 1.828 124.643 122.820 -0.009 0.000 1.929 131 A HA -0.298 4.022 4.320 -0.000 0.000 0.221 131 A C 2.107 179.683 177.584 -0.013 0.000 1.211 131 A CA 2.286 54.312 52.037 -0.018 0.000 0.657 131 A CB -0.859 18.125 19.000 -0.028 0.000 0.827 131 A HN 0.602 nan 8.150 nan 0.000 0.462 132 R N -0.118 120.379 120.500 -0.006 0.000 2.126 132 R HA -0.118 4.222 4.340 -0.000 0.000 0.224 132 R C 2.497 178.797 176.300 0.000 0.000 1.128 132 R CA 1.914 58.013 56.100 -0.001 0.000 0.895 132 R CB -0.718 29.585 30.300 0.005 0.000 0.817 132 R HN 0.697 nan 8.270 nan 0.000 0.435 133 S N 0.546 116.247 115.700 0.002 0.000 2.547 133 S HA -0.211 4.259 4.470 -0.000 0.000 0.255 133 S C 1.703 176.304 174.600 0.002 0.000 0.977 133 S CA 1.083 59.285 58.200 0.003 0.000 0.960 133 S CB -0.255 62.947 63.200 0.005 0.000 0.746 133 S HN 0.149 nan 8.310 nan 0.000 0.532 134 M N 2.188 121.788 119.600 -0.001 0.000 2.080 134 M HA 0.139 4.619 4.480 -0.000 0.000 0.260 134 M C 1.155 177.454 176.300 -0.002 0.000 1.068 134 M CA 1.386 56.684 55.300 -0.003 0.000 1.109 134 M CB -0.758 31.836 32.600 -0.011 0.000 1.342 134 M HN 0.450 nan 8.290 nan 0.000 0.405 135 G N -0.168 108.630 108.800 -0.002 0.000 2.730 135 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 135 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 135 G C -1.455 173.442 174.900 -0.005 0.000 1.456 135 G CA -0.623 44.476 45.100 -0.003 0.000 0.996 135 G HN 0.075 nan 8.290 nan 0.000 0.528 136 V N 2.619 122.524 119.914 -0.014 0.000 2.607 136 V HA 0.318 4.438 4.120 -0.000 0.000 0.289 136 V C 0.283 176.373 176.094 -0.006 0.000 1.053 136 V CA -0.693 61.597 62.300 -0.017 0.000 0.996 136 V CB 1.539 33.337 31.823 -0.042 0.000 0.995 136 V HN 0.647 nan 8.190 nan 0.000 0.476 137 E N 1.848 122.055 120.200 0.012 0.000 2.322 137 E HA 0.464 4.814 4.350 -0.000 0.000 0.257 137 E C -0.715 175.914 176.600 0.049 0.000 1.155 137 E CA -0.445 55.974 56.400 0.031 0.000 0.936 137 E CB 1.818 31.543 29.700 0.042 0.000 1.130 137 E HN 0.389 nan 8.360 nan 0.000 0.465 138 V N 0.656 120.606 119.914 0.059 0.000 2.713 138 V HA 0.246 4.366 4.120 -0.000 0.000 0.307 138 V C 0.777 176.937 176.094 0.110 0.000 1.052 138 V CA -0.343 61.999 62.300 0.070 0.000 0.967 138 V CB 1.507 33.358 31.823 0.047 0.000 1.019 138 V HN 0.620 nan 8.190 nan 0.000 0.459 139 V N -0.264 119.732 119.914 0.137 0.000 3.908 139 V HA 0.466 4.586 4.120 -0.000 0.000 0.348 139 V C 0.566 176.737 176.094 0.129 0.000 1.625 139 V CA 0.384 62.770 62.300 0.142 0.000 1.399 139 V CB -0.336 31.610 31.823 0.204 0.000 1.032 139 V HN 0.883 nan 8.190 nan 0.000 0.467 140 G N 0.914 109.777 108.800 0.105 0.000 2.486 140 G HA2 0.634 4.593 3.960 -0.000 0.000 0.272 140 G HA3 0.634 4.593 3.960 -0.000 0.000 0.272 140 G C 0.494 175.431 174.900 0.062 0.000 1.426 140 G CA 0.102 45.256 45.100 0.089 0.000 1.058 140 G HN 1.134 nan 8.290 nan 0.000 0.531 141 A N 0.000 122.849 122.820 0.048 0.000 2.254 141 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 141 A CA 0.000 52.058 52.037 0.035 0.000 0.836 141 A CB 0.000 19.018 19.000 0.030 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486