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_H 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 0.000 176.707 176.600 0.179 0.000 0.988 2 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 2 K CB 0.000 32.282 32.500 -0.363 0.000 1.064 3 K N 2.133 122.654 120.400 0.201 0.000 2.156 3 K HA 0.463 4.783 4.320 0.000 0.000 0.271 3 K C -0.727 176.012 176.600 0.232 0.000 0.995 3 K CA -0.606 55.790 56.287 0.182 0.000 0.890 3 K CB 1.271 33.831 32.500 0.099 0.000 1.073 3 K HN 0.282 nan 8.250 nan 0.000 0.454 4 V N 5.868 125.838 119.914 0.094 0.000 2.394 4 V HA 0.090 4.210 4.120 0.000 0.000 0.282 4 V C 1.013 177.061 176.094 -0.077 0.000 1.031 4 V CA -0.546 61.705 62.300 -0.082 0.000 0.881 4 V CB 1.210 32.930 31.823 -0.171 0.000 0.982 4 V HN 0.802 nan 8.190 nan 0.000 0.451 5 V N 1.543 121.390 119.914 -0.111 0.000 3.174 5 V HA 0.697 4.818 4.120 0.000 0.000 0.254 5 V C 0.677 176.665 176.094 -0.177 0.000 1.120 5 V CA 0.859 63.113 62.300 -0.077 0.000 1.114 5 V CB -0.105 31.730 31.823 0.020 0.000 0.756 5 V HN 1.073 nan 8.190 nan 0.000 0.467 6 A N -0.372 122.262 122.820 -0.309 0.000 2.583 6 A HA 0.646 4.966 4.320 0.000 0.000 0.298 6 A C -1.233 176.164 177.584 -0.313 0.000 1.055 6 A CA 0.200 52.021 52.037 -0.360 0.000 0.714 6 A CB 1.638 20.197 19.000 -0.736 0.000 1.277 6 A HN 1.235 nan 8.150 nan 0.000 0.406 7 V N 2.875 122.660 119.914 -0.215 0.000 2.334 7 V HA 0.698 4.818 4.120 0.000 0.000 0.281 7 V C -0.856 175.152 176.094 -0.143 0.000 1.016 7 V CA -0.369 61.827 62.300 -0.173 0.000 0.832 7 V CB 1.055 32.806 31.823 -0.121 0.000 0.999 7 V HN 0.952 nan 8.190 nan 0.000 0.439 8 V N 7.188 127.006 119.914 -0.160 0.000 2.439 8 V HA 0.477 4.597 4.120 0.000 0.000 0.282 8 V C 0.275 176.301 176.094 -0.113 0.000 1.039 8 V CA -0.617 61.594 62.300 -0.148 0.000 0.913 8 V CB 1.519 33.218 31.823 -0.206 0.000 0.983 8 V HN 0.865 nan 8.190 nan 0.000 0.460 9 K N 5.787 126.135 120.400 -0.086 0.000 2.316 9 K HA 0.638 4.959 4.320 0.000 0.000 0.267 9 K C -1.088 175.469 176.600 -0.071 0.000 1.025 9 K CA -0.338 55.912 56.287 -0.060 0.000 0.896 9 K CB 1.324 33.802 32.500 -0.037 0.000 1.124 9 K HN 0.509 nan 8.250 nan 0.000 0.451 10 L N 2.005 123.182 121.223 -0.077 0.000 2.279 10 L HA 0.443 4.783 4.340 0.000 0.000 0.262 10 L C -0.482 176.356 176.870 -0.054 0.000 1.019 10 L CA -1.045 53.740 54.840 -0.092 0.000 0.823 10 L CB 2.200 44.161 42.059 -0.164 0.000 1.358 10 L HN 0.504 nan 8.230 nan 0.000 0.432 11 Q N 2.077 121.841 119.800 -0.059 0.000 2.397 11 Q HA 0.548 4.888 4.340 0.000 0.000 0.260 11 Q C -1.512 174.464 176.000 -0.040 0.000 1.002 11 Q CA -0.196 55.592 55.803 -0.025 0.000 0.716 11 Q CB 2.210 30.943 28.738 -0.009 0.000 1.258 11 Q HN 0.398 nan 8.270 nan 0.000 0.477 12 L N 3.371 124.571 121.223 -0.037 0.000 2.334 12 L HA 0.656 4.997 4.340 0.000 0.000 0.272 12 L C -2.192 174.746 176.870 0.113 0.000 1.020 12 L CA -2.373 52.431 54.840 -0.059 0.000 0.812 12 L CB 1.449 43.258 42.059 -0.418 0.000 1.264 12 L HN 0.347 nan 8.230 nan 0.000 0.439 13 P HA 0.125 nan 4.420 nan 0.000 0.282 13 P C -0.531 176.888 177.300 0.198 0.000 1.274 13 P CA -0.344 62.824 63.100 0.113 0.000 0.770 13 P CB 1.128 32.864 31.700 0.060 0.000 0.867 14 A N 3.907 126.815 122.820 0.146 0.000 2.592 14 A HA 0.250 4.570 4.320 0.000 0.000 0.250 14 A C 1.670 179.270 177.584 0.027 0.000 1.017 14 A CA 0.989 53.044 52.037 0.030 0.000 0.794 14 A CB -1.610 17.347 19.000 -0.072 0.000 0.917 14 A HN 0.936 nan 8.150 nan 0.000 0.515 15 G N 2.096 110.895 108.800 -0.003 0.000 2.166 15 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 15 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 15 G C 0.419 175.354 174.900 0.059 0.000 0.986 15 G CA 1.043 46.144 45.100 0.002 0.000 0.683 15 G HN 0.933 nan 8.290 nan 0.000 0.527 16 K N 0.194 120.662 120.400 0.114 0.000 3.237 16 K HA 0.593 4.913 4.320 0.000 0.000 0.197 16 K C 0.388 177.023 176.600 0.058 0.000 1.133 16 K CA 0.296 56.624 56.287 0.069 0.000 0.944 16 K CB 0.752 33.281 32.500 0.048 0.000 0.952 16 K HN 0.481 nan 8.250 nan 0.000 0.515 17 A N 0.989 123.845 122.820 0.061 0.000 2.292 17 A HA 0.515 4.835 4.320 0.000 0.000 0.319 17 A C 0.135 177.703 177.584 -0.026 0.000 1.206 17 A CA -0.412 51.599 52.037 -0.043 0.000 0.835 17 A CB 0.496 19.382 19.000 -0.190 0.000 1.164 17 A HN 0.302 nan 8.150 nan 0.000 0.505 18 T N 0.303 114.842 114.554 -0.024 0.000 2.942 18 T HA 0.627 4.977 4.350 0.000 0.000 0.289 18 T C -2.239 172.462 174.700 0.001 0.000 1.044 18 T CA -1.854 60.242 62.100 -0.007 0.000 1.023 18 T CB 1.488 70.352 68.868 -0.006 0.000 1.123 18 T HN 0.355 nan 8.240 nan 0.000 0.512 19 P HA 0.095 nan 4.420 nan 0.000 0.240 19 P C 0.218 177.514 177.300 -0.007 0.000 1.186 19 P CA 0.294 63.400 63.100 0.010 0.000 0.755 19 P CB -0.540 31.168 31.700 0.014 0.000 0.870 20 A N 0.293 123.105 122.820 -0.014 0.000 2.269 20 A HA 0.642 4.962 4.320 0.000 0.000 0.327 20 A C -2.568 174.995 177.584 -0.035 0.000 1.112 20 A CA -2.251 49.773 52.037 -0.021 0.000 0.865 20 A CB -0.245 18.744 19.000 -0.017 0.000 1.227 20 A HN -0.090 nan 8.150 nan 0.000 0.498 21 P HA 0.071 nan 4.420 nan 0.000 0.265 21 P C -1.724 175.545 177.300 -0.052 0.000 1.187 21 P CA -0.527 62.545 63.100 -0.047 0.000 0.766 21 P CB 0.223 31.900 31.700 -0.039 0.000 0.820 22 P HA -0.051 nan 4.420 nan 0.000 0.227 22 P C 1.078 178.314 177.300 -0.106 0.000 1.161 22 P CA 0.763 63.813 63.100 -0.084 0.000 0.788 22 P CB 0.100 31.743 31.700 -0.096 0.000 0.822 23 V N 1.193 121.043 119.914 -0.108 0.000 2.261 23 V HA -0.162 3.958 4.120 0.000 0.000 0.246 23 V C 2.888 178.916 176.094 -0.110 0.000 1.047 23 V CA 2.356 64.575 62.300 -0.135 0.000 1.015 23 V CB -1.946 29.842 31.823 -0.058 0.000 0.642 23 V HN 0.156 nan 8.190 nan 0.000 0.446 24 G N 1.566 110.327 108.800 -0.066 0.000 2.681 24 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 24 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 24 G C 0.176 175.040 174.900 -0.059 0.000 1.210 24 G CA 1.635 46.706 45.100 -0.049 0.000 0.783 24 G HN 0.583 nan 8.290 nan 0.000 0.609 25 P HA 0.010 nan 4.420 nan 0.000 0.214 25 P C 2.183 179.437 177.300 -0.076 0.000 1.162 25 P CA 2.087 65.148 63.100 -0.066 0.000 0.874 25 P CB -0.348 31.317 31.700 -0.059 0.000 0.784 26 A N -0.279 122.486 122.820 -0.091 0.000 1.892 26 A HA -0.176 4.144 4.320 0.000 0.000 0.218 26 A C 2.291 179.834 177.584 -0.069 0.000 1.188 26 A CA 1.949 53.932 52.037 -0.091 0.000 0.631 26 A CB -1.569 17.343 19.000 -0.147 0.000 0.822 26 A HN 0.128 nan 8.150 nan 0.000 0.447 27 L N -0.979 120.154 121.223 -0.150 0.000 2.145 27 L HA 0.150 4.490 4.340 0.000 0.000 0.201 27 L C 2.810 179.648 176.870 -0.053 0.000 1.075 27 L CA 1.374 56.119 54.840 -0.158 0.000 0.773 27 L CB -1.019 40.834 42.059 -0.343 0.000 0.936 27 L HN 0.377 nan 8.230 nan 0.000 0.451 28 G N -0.965 107.795 108.800 -0.066 0.000 2.505 28 G HA2 -0.395 3.565 3.960 0.000 0.000 0.220 28 G HA3 -0.395 3.565 3.960 0.000 0.000 0.220 28 G C 1.533 176.401 174.900 -0.052 0.000 1.145 28 G CA 1.086 46.161 45.100 -0.042 0.000 0.761 28 G HN 0.435 nan 8.290 nan 0.000 0.571 29 Q N -0.497 119.247 119.800 -0.094 0.000 2.181 29 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 29 Q C 1.783 177.590 176.000 -0.323 0.000 0.980 29 Q CA 1.505 57.182 55.803 -0.211 0.000 0.862 29 Q CB -0.064 28.502 28.738 -0.287 0.000 0.905 29 Q HN 0.758 nan 8.270 nan 0.000 0.429 30 H N -2.089 116.954 119.070 -0.044 0.000 2.529 30 H HA 0.280 4.836 4.556 0.000 0.000 0.277 30 H C 0.796 176.127 175.328 0.005 0.000 1.004 30 H CA 0.495 56.529 56.048 -0.023 0.000 1.167 30 H CB 0.960 30.700 29.762 -0.036 0.000 1.445 30 H HN 0.444 nan 8.280 nan 0.000 0.554 31 G N 0.507 109.348 108.800 0.069 0.000 2.153 31 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 31 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 31 G C 0.527 175.494 174.900 0.111 0.000 0.994 31 G CA 0.132 45.274 45.100 0.070 0.000 0.698 31 G HN 0.695 nan 8.290 nan 0.000 0.521 32 A N -0.166 122.727 122.820 0.122 0.000 2.483 32 A HA 0.489 4.809 4.320 0.000 0.000 0.238 32 A C 0.839 178.519 177.584 0.161 0.000 1.070 32 A CA 0.275 52.420 52.037 0.181 0.000 0.770 32 A CB 0.261 19.286 19.000 0.043 0.000 1.008 32 A HN 0.613 nan 8.150 nan 0.000 0.497 33 N N 2.224 121.108 118.700 0.306 0.000 2.406 33 N HA 0.036 4.776 4.740 0.000 0.000 0.269 33 N C 1.063 176.712 175.510 0.232 0.000 1.210 33 N CA 0.108 53.315 53.050 0.263 0.000 0.966 33 N CB -0.120 38.550 38.487 0.305 0.000 1.293 33 N HN 0.602 nan 8.380 nan 0.000 0.491 34 I N 2.678 123.313 120.570 0.109 0.000 2.091 34 I HA -0.359 3.811 4.170 0.000 0.000 0.239 34 I C 2.223 178.424 176.117 0.140 0.000 1.061 34 I CA 1.153 62.495 61.300 0.070 0.000 1.317 34 I CB -0.154 37.865 38.000 0.032 0.000 1.031 34 I HN 0.476 nan 8.210 nan 0.000 0.401 35 M N 0.571 120.244 119.600 0.122 0.000 2.082 35 M HA -0.253 4.227 4.480 0.000 0.000 0.258 35 M C 2.157 178.550 176.300 0.155 0.000 1.069 35 M CA 1.831 57.199 55.300 0.113 0.000 1.102 35 M CB -0.535 32.117 32.600 0.086 0.000 1.336 35 M HN 0.089 nan 8.290 nan 0.000 0.404 36 E N -1.156 119.181 120.200 0.228 0.000 2.153 36 E HA -0.201 4.149 4.350 0.000 0.000 0.194 36 E C 1.937 178.786 176.600 0.415 0.000 0.988 36 E CA 1.143 57.721 56.400 0.297 0.000 0.811 36 E CB -0.452 29.453 29.700 0.342 0.000 0.746 36 E HN 0.599 nan 8.360 nan 0.000 0.466 37 F N 0.625 120.741 119.950 0.276 0.000 2.163 37 F HA -0.147 4.380 4.527 0.000 0.000 0.297 37 F C 2.164 177.985 175.800 0.035 0.000 1.094 37 F CA 0.719 58.800 58.000 0.136 0.000 1.290 37 F CB -0.327 38.534 39.000 -0.232 0.000 1.017 37 F HN -0.216 nan 8.300 nan 0.000 0.483 38 V N 0.799 120.696 119.914 -0.028 0.000 2.255 38 V HA -0.359 3.761 4.120 0.000 0.000 0.247 38 V C 2.767 178.792 176.094 -0.115 0.000 1.051 38 V CA 2.098 64.329 62.300 -0.114 0.000 1.018 38 V CB -1.603 30.227 31.823 0.011 0.000 0.641 38 V HN 0.486 nan 8.190 nan 0.000 0.445 39 A N -0.171 122.635 122.820 -0.024 0.000 1.845 39 A HA -0.132 4.188 4.320 0.000 0.000 0.215 39 A C 2.452 180.018 177.584 -0.030 0.000 1.195 39 A CA 2.295 54.328 52.037 -0.007 0.000 0.616 39 A CB -1.091 17.930 19.000 0.036 0.000 0.832 39 A HN 0.615 nan 8.150 nan 0.000 0.443 40 A N -1.340 121.487 122.820 0.012 0.000 1.948 40 A HA -0.137 4.183 4.320 0.000 0.000 0.220 40 A C 2.102 179.659 177.584 -0.046 0.000 1.177 40 A CA 1.877 53.971 52.037 0.095 0.000 0.636 40 A CB -0.734 18.483 19.000 0.362 0.000 0.815 40 A HN 0.759 nan 8.150 nan 0.000 0.449 41 F N 1.131 120.708 119.950 -0.623 0.000 2.098 41 F HA -0.135 4.392 4.527 0.000 0.000 0.294 41 F C 2.081 177.669 175.800 -0.353 0.000 1.107 41 F CA 1.846 59.387 58.000 -0.765 0.000 1.234 41 F CB -0.257 37.896 39.000 -1.411 0.000 1.002 41 F HN 0.195 nan 8.300 nan 0.000 0.472 42 N N 1.271 119.882 118.700 -0.148 0.000 2.061 42 N HA -0.238 4.502 4.740 0.000 0.000 0.193 42 N C 2.043 177.452 175.510 -0.168 0.000 1.030 42 N CA 1.721 54.693 53.050 -0.130 0.000 0.856 42 N CB -1.138 37.332 38.487 -0.029 0.000 1.023 42 N HN 0.449 nan 8.380 nan 0.000 0.424 43 A N 0.868 123.621 122.820 -0.112 0.000 1.892 43 A HA -0.062 4.258 4.320 0.000 0.000 0.218 43 A C 2.080 179.607 177.584 -0.095 0.000 1.188 43 A CA 2.193 54.187 52.037 -0.072 0.000 0.631 43 A CB -0.840 18.149 19.000 -0.018 0.000 0.822 43 A HN 0.362 nan 8.150 nan 0.000 0.447 44 A N -1.215 121.528 122.820 -0.130 0.000 2.302 44 A HA 0.337 4.657 4.320 0.000 0.000 0.219 44 A C 1.399 178.848 177.584 -0.224 0.000 1.243 44 A CA 1.537 53.506 52.037 -0.114 0.000 0.856 44 A CB -0.567 18.442 19.000 0.014 0.000 0.893 44 A HN 0.914 nan 8.150 nan 0.000 0.491 45 T N -6.365 108.007 114.554 -0.304 0.000 3.252 45 T HA 0.411 4.761 4.350 0.000 0.000 0.295 45 T C 1.325 175.903 174.700 -0.203 0.000 0.897 45 T CA 0.694 62.593 62.100 -0.336 0.000 0.905 45 T CB -0.273 68.186 68.868 -0.681 0.000 1.202 45 T HN 0.382 nan 8.240 nan 0.000 0.592 46 A N 3.243 125.976 122.820 -0.144 0.000 2.014 46 A HA -0.039 4.281 4.320 0.000 0.000 0.218 46 A C 2.361 179.913 177.584 -0.053 0.000 1.163 46 A CA 1.410 53.398 52.037 -0.082 0.000 0.652 46 A CB -0.701 18.262 19.000 -0.060 0.000 0.808 46 A HN 0.730 nan 8.150 nan 0.000 0.449 47 N N 0.428 119.096 118.700 -0.053 0.000 2.142 47 N HA -0.161 4.579 4.740 0.000 0.000 0.186 47 N C 1.490 176.988 175.510 -0.020 0.000 1.023 47 N CA 1.664 54.697 53.050 -0.029 0.000 0.852 47 N CB -0.546 37.927 38.487 -0.024 0.000 0.998 47 N HN 0.523 nan 8.380 nan 0.000 0.424 48 M N 1.159 120.734 119.600 -0.040 0.000 2.763 48 M HA 0.088 4.569 4.480 0.000 0.000 0.244 48 M C 1.434 177.731 176.300 -0.004 0.000 1.065 48 M CA 0.502 55.786 55.300 -0.027 0.000 1.070 48 M CB -0.836 31.716 32.600 -0.080 0.000 1.494 48 M HN 0.309 nan 8.290 nan 0.000 0.546 49 G N 1.217 110.016 108.800 -0.001 0.000 2.596 49 G HA2 -0.287 3.673 3.960 0.000 0.000 0.334 49 G HA3 -0.287 3.673 3.960 0.000 0.000 0.334 49 G C -0.283 174.627 174.900 0.016 0.000 1.351 49 G CA 0.017 45.124 45.100 0.012 0.000 0.965 49 G HN 0.499 nan 8.290 nan 0.000 0.533 50 D N 2.372 122.790 120.400 0.030 0.000 2.518 50 D HA 0.444 5.084 4.640 0.000 0.000 0.270 50 D C 0.640 176.964 176.300 0.041 0.000 1.338 50 D CA 1.822 55.844 54.000 0.037 0.000 0.983 50 D CB -0.131 40.698 40.800 0.047 0.000 1.126 50 D HN 1.079 nan 8.370 nan 0.000 0.543 51 A N 3.012 125.843 122.820 0.018 0.000 2.608 51 A HA 0.509 4.829 4.320 0.000 0.000 0.292 51 A C -1.417 176.159 177.584 -0.012 0.000 1.066 51 A CA -0.750 51.274 52.037 -0.022 0.000 0.676 51 A CB 1.285 20.223 19.000 -0.103 0.000 1.277 51 A HN 0.259 nan 8.150 nan 0.000 0.413 52 I N 1.831 122.379 120.570 -0.037 0.000 2.390 52 I HA 0.428 4.598 4.170 0.000 0.000 0.283 52 I C -0.556 175.564 176.117 0.005 0.000 1.016 52 I CA -0.712 60.589 61.300 0.003 0.000 1.151 52 I CB 0.523 38.529 38.000 0.009 0.000 1.293 52 I HN 0.264 nan 8.210 nan 0.000 0.458 53 V N 8.337 128.297 119.914 0.077 0.000 2.357 53 V HA 0.376 4.496 4.120 0.000 0.000 0.284 53 V C -2.294 173.887 176.094 0.144 0.000 1.018 53 V CA -1.705 60.669 62.300 0.123 0.000 0.841 53 V CB 1.645 33.607 31.823 0.232 0.000 0.991 53 V HN 0.518 nan 8.190 nan 0.000 0.437 54 P HA 0.320 nan 4.420 nan 0.000 0.282 54 P C -0.709 176.675 177.300 0.141 0.000 1.262 54 P CA -0.039 63.111 63.100 0.084 0.000 0.773 54 P CB 1.632 33.365 31.700 0.053 0.000 0.879 55 V N 2.833 122.824 119.914 0.129 0.000 2.735 55 V HA 0.458 4.578 4.120 0.000 0.000 0.310 55 V C -0.893 175.265 176.094 0.106 0.000 1.061 55 V CA -0.810 61.612 62.300 0.203 0.000 0.913 55 V CB 1.932 33.920 31.823 0.275 0.000 1.005 55 V HN 0.497 nan 8.190 nan 0.000 0.428 56 E N 5.443 125.739 120.200 0.160 0.000 2.255 56 E HA 0.403 4.753 4.350 0.000 0.000 0.245 56 E C -1.430 175.230 176.600 0.100 0.000 0.909 56 E CA -0.652 55.796 56.400 0.081 0.000 0.747 56 E CB 1.147 30.891 29.700 0.073 0.000 1.215 56 E HN 0.708 nan 8.360 nan 0.000 0.424 57 I N 3.143 123.697 120.570 -0.027 0.000 2.301 57 I HA 0.117 4.287 4.170 0.000 0.000 0.292 57 I C 0.413 176.482 176.117 -0.080 0.000 1.046 57 I CA -0.034 61.239 61.300 -0.045 0.000 1.282 57 I CB 1.394 39.169 38.000 -0.376 0.000 1.409 57 I HN 0.206 nan 8.210 nan 0.000 0.484 58 T N 7.748 122.296 114.554 -0.010 0.000 2.727 58 T HA 0.535 4.885 4.350 0.000 0.000 0.298 58 T C 0.172 174.702 174.700 -0.283 0.000 0.942 58 T CA -0.153 61.839 62.100 -0.181 0.000 0.997 58 T CB -0.063 68.703 68.868 -0.169 0.000 0.917 58 T HN 0.268 nan 8.240 nan 0.000 0.487 59 I N 3.934 124.292 120.570 -0.353 0.000 2.377 59 I HA 0.420 4.590 4.170 0.000 0.000 0.293 59 I C -0.548 175.373 176.117 -0.326 0.000 0.987 59 I CA -0.999 60.157 61.300 -0.239 0.000 1.185 59 I CB 1.035 38.922 38.000 -0.188 0.000 1.341 59 I HN 0.520 nan 8.210 nan 0.000 0.455 60 Y N 2.935 123.268 120.300 0.055 0.000 2.488 60 Y HA 0.455 5.005 4.550 0.000 0.000 0.325 60 Y C 1.292 177.220 175.900 0.046 0.000 1.204 60 Y CA -0.608 57.515 58.100 0.038 0.000 1.229 60 Y CB 1.344 39.826 38.460 0.036 0.000 1.274 60 Y HN 0.624 nan 8.280 nan 0.000 0.493 61 A N 0.412 123.359 122.820 0.211 0.000 1.972 61 A HA -0.188 4.132 4.320 0.000 0.000 0.219 61 A C 1.446 179.099 177.584 0.116 0.000 1.169 61 A CA 1.987 54.102 52.037 0.130 0.000 0.635 61 A CB -0.682 18.379 19.000 0.102 0.000 0.810 61 A HN 0.821 nan 8.150 nan 0.000 0.446 62 D N -2.184 118.290 120.400 0.123 0.000 2.358 62 D HA 0.119 4.759 4.640 0.000 0.000 0.224 62 D C 0.789 177.151 176.300 0.104 0.000 1.123 62 D CA 0.028 54.080 54.000 0.087 0.000 0.833 62 D CB -0.252 40.579 40.800 0.052 0.000 0.946 62 D HN 0.490 nan 8.370 nan 0.000 0.505 63 R N -1.078 119.510 120.500 0.147 0.000 3.405 63 R HA -0.156 4.184 4.340 0.000 0.000 0.458 63 R C 0.475 176.916 176.300 0.235 0.000 0.589 63 R CA 1.054 57.257 56.100 0.173 0.000 1.480 63 R CB -2.460 27.920 30.300 0.134 0.000 2.107 63 R HN 0.387 nan 8.270 nan 0.000 0.379 64 S N 1.175 116.990 115.700 0.190 0.000 2.576 64 S HA 0.448 4.918 4.470 0.000 0.000 0.272 64 S C 0.078 174.892 174.600 0.357 0.000 1.352 64 S CA 0.030 58.320 58.200 0.150 0.000 1.021 64 S CB 0.550 63.763 63.200 0.021 0.000 0.887 64 S HN 0.390 nan 8.310 nan 0.000 0.542 65 F N -1.916 118.191 119.950 0.262 0.000 2.668 65 F HA 0.801 5.328 4.527 0.000 0.000 0.309 65 F C -0.617 175.360 175.800 0.294 0.000 1.117 65 F CA -0.899 57.275 58.000 0.291 0.000 0.951 65 F CB 1.475 40.563 39.000 0.148 0.000 1.323 65 F HN 0.662 nan 8.300 nan 0.000 0.451 66 T N 2.057 116.929 114.554 0.530 0.000 2.907 66 T HA 0.769 5.119 4.350 0.000 0.000 0.292 66 T C -1.710 173.275 174.700 0.475 0.000 1.043 66 T CA -0.576 61.743 62.100 0.365 0.000 1.003 66 T CB 1.068 70.079 68.868 0.239 0.000 1.084 66 T HN 0.846 nan 8.240 nan 0.000 0.483 67 F N 2.410 122.581 119.950 0.369 0.000 2.561 67 F HA 0.824 5.351 4.527 0.000 0.000 0.313 67 F C -1.595 174.343 175.800 0.230 0.000 1.126 67 F CA -1.121 57.067 58.000 0.314 0.000 0.918 67 F CB 1.137 40.424 39.000 0.478 0.000 1.199 67 F HN 0.278 nan 8.300 nan 0.000 0.444 68 V N 2.159 122.251 119.914 0.298 0.000 2.459 68 V HA 0.590 4.710 4.120 0.000 0.000 0.295 68 V C -0.080 176.209 176.094 0.325 0.000 1.029 68 V CA -0.603 61.822 62.300 0.209 0.000 0.874 68 V CB 1.583 33.471 31.823 0.107 0.000 0.985 68 V HN 0.975 nan 8.190 nan 0.000 0.438 69 T N 1.547 116.287 114.554 0.309 0.000 2.837 69 T HA 0.676 5.026 4.350 0.000 0.000 0.285 69 T C -0.322 174.459 174.700 0.136 0.000 0.984 69 T CA -0.884 61.369 62.100 0.255 0.000 1.049 69 T CB 1.755 70.776 68.868 0.256 0.000 0.947 69 T HN 0.394 nan 8.240 nan 0.000 0.472 70 K N 2.072 122.539 120.400 0.111 0.000 2.098 70 K HA 0.475 4.795 4.320 0.000 0.000 0.244 70 K C 0.738 177.361 176.600 0.038 0.000 1.014 70 K CA -0.638 55.688 56.287 0.066 0.000 0.917 70 K CB 0.545 33.080 32.500 0.058 0.000 1.072 70 K HN 0.939 nan 8.250 nan 0.000 0.477 71 T N 0.150 114.719 114.554 0.025 0.000 2.939 71 T HA 0.075 4.426 4.350 0.000 0.000 0.312 71 T C -2.076 172.614 174.700 -0.016 0.000 1.064 71 T CA -1.108 60.996 62.100 0.007 0.000 1.136 71 T CB -0.034 68.848 68.868 0.024 0.000 1.035 71 T HN 0.226 nan 8.240 nan 0.000 0.538 72 P HA 0.186 nan 4.420 nan 0.000 0.272 72 P C -1.580 175.706 177.300 -0.023 0.000 1.254 72 P CA -1.383 61.639 63.100 -0.129 0.000 0.795 72 P CB -0.272 31.166 31.700 -0.438 0.000 1.022 73 P HA -0.018 nan 4.420 nan 0.000 0.215 73 P C 0.242 177.596 177.300 0.091 0.000 1.173 73 P CA 0.959 64.085 63.100 0.043 0.000 0.663 73 P CB -0.116 31.608 31.700 0.040 0.000 0.720 74 A N -1.292 121.590 122.820 0.104 0.000 1.848 74 A HA 0.142 4.462 4.320 0.000 0.000 0.184 74 A C 2.004 179.670 177.584 0.136 0.000 1.946 74 A CA 1.339 53.442 52.037 0.111 0.000 1.093 74 A CB -1.161 17.873 19.000 0.058 0.000 1.014 74 A HN 0.378 nan 8.150 nan 0.000 0.638 75 S N -0.457 115.301 115.700 0.096 0.000 2.649 75 S HA -0.438 4.032 4.470 0.000 0.000 0.330 75 S C 1.471 176.152 174.600 0.135 0.000 1.316 75 S CA 2.740 60.996 58.200 0.094 0.000 1.114 75 S CB -1.421 61.831 63.200 0.087 0.000 0.846 75 S HN 1.451 nan 8.310 nan 0.000 0.479 76 Y N 1.610 121.916 120.300 0.011 0.000 2.472 76 Y HA 0.414 4.964 4.550 0.000 0.000 0.288 76 Y C 1.729 177.635 175.900 0.010 0.000 1.154 76 Y CA 0.052 58.159 58.100 0.013 0.000 1.238 76 Y CB -0.342 38.127 38.460 0.015 0.000 1.287 76 Y HN 0.121 nan 8.280 nan 0.000 0.524 77 L N 1.322 122.432 121.223 -0.188 0.000 2.768 77 L HA -0.315 4.025 4.340 0.000 0.000 0.223 77 L C 1.297 177.976 176.870 -0.319 0.000 1.186 77 L CA 0.977 55.657 54.840 -0.267 0.000 0.804 77 L CB -1.288 40.782 42.059 0.019 0.000 0.915 77 L HN 0.442 nan 8.230 nan 0.000 0.451 78 I N -1.275 119.106 120.570 -0.315 0.000 6.652 78 I HA 0.074 4.244 4.170 0.000 0.000 0.177 78 I C 1.510 177.490 176.117 -0.228 0.000 1.020 78 I CA -0.681 60.505 61.300 -0.189 0.000 1.612 78 I CB 0.063 38.014 38.000 -0.082 0.000 1.403 78 I HN 0.071 nan 8.210 nan 0.000 0.575 100 T N 3.713 118.396 114.554 0.215 0.000 3.548 100 T HA 0.445 4.795 4.350 0.000 0.000 0.329 100 T C 0.137 174.954 174.700 0.196 0.000 0.960 100 T CA 0.107 62.379 62.100 0.287 0.000 1.041 100 T CB 0.563 69.439 68.868 0.013 0.000 1.065 100 T HN 1.814 nan 8.240 nan 0.000 0.459 101 W N 2.866 124.160 121.300 -0.010 0.000 1.040 101 W HA 0.226 4.886 4.660 0.000 0.000 0.255 101 W C 0.630 177.145 176.519 -0.007 0.000 0.656 101 W CA 0.745 58.085 57.345 -0.008 0.000 0.881 101 W CB -0.041 29.414 29.460 -0.008 0.000 0.960 101 W HN 0.307 nan 8.180 nan 0.000 0.565 102 E N 1.060 121.084 120.200 -0.292 0.000 2.830 102 E HA 0.090 4.440 4.350 0.000 0.000 0.225 102 E C 1.703 177.882 176.600 -0.701 0.000 1.109 102 E CA 0.425 56.601 56.400 -0.373 0.000 1.392 102 E CB 0.502 30.153 29.700 -0.081 0.000 1.349 102 E HN 0.643 nan 8.360 nan 0.000 0.433 103 Q N 0.251 119.200 119.800 -1.418 0.000 2.187 103 Q HA -0.023 4.317 4.340 0.000 0.000 0.199 103 Q C 2.224 177.886 176.000 -0.562 0.000 0.957 103 Q CA 1.046 56.171 55.803 -1.130 0.000 0.857 103 Q CB -0.711 26.910 28.738 -1.862 0.000 0.929 103 Q HN 0.214 nan 8.270 nan 0.000 0.453 104 V N 0.999 120.620 119.914 -0.488 0.000 2.439 104 V HA -0.320 3.800 4.120 0.000 0.000 0.253 104 V C 2.433 178.412 176.094 -0.191 0.000 1.074 104 V CA 1.947 64.085 62.300 -0.270 0.000 1.076 104 V CB -0.635 31.062 31.823 -0.209 0.000 0.664 104 V HN 0.628 nan 8.190 nan 0.000 0.461 105 L N -0.544 120.559 121.223 -0.199 0.000 2.131 105 L HA -0.083 4.257 4.340 0.000 0.000 0.206 105 L C 2.598 179.409 176.870 -0.099 0.000 1.087 105 L CA 1.304 56.071 54.840 -0.122 0.000 0.767 105 L CB -0.326 41.674 42.059 -0.098 0.000 0.917 105 L HN 0.321 nan 8.230 nan 0.000 0.441 106 E N 0.754 120.880 120.200 -0.124 0.000 2.158 106 E HA -0.112 4.238 4.350 0.000 0.000 0.191 106 E C 1.937 178.497 176.600 -0.067 0.000 0.982 106 E CA 1.113 57.469 56.400 -0.073 0.000 0.823 106 E CB -0.056 29.616 29.700 -0.045 0.000 0.766 106 E HN 0.452 nan 8.360 nan 0.000 0.468 107 I N 0.012 120.519 120.570 -0.104 0.000 2.761 107 I HA -0.024 4.146 4.170 0.000 0.000 0.261 107 I C 2.178 178.263 176.117 -0.053 0.000 1.198 107 I CA 0.761 62.012 61.300 -0.082 0.000 1.482 107 I CB -0.185 37.744 38.000 -0.118 0.000 1.100 107 I HN 0.098 nan 8.210 nan 0.000 0.445 108 A N 0.768 123.552 122.820 -0.060 0.000 1.929 108 A HA -0.104 4.216 4.320 0.000 0.000 0.216 108 A C 2.265 179.836 177.584 -0.022 0.000 1.176 108 A CA 1.189 53.203 52.037 -0.038 0.000 0.628 108 A CB -0.266 18.707 19.000 -0.045 0.000 0.816 108 A HN 0.257 nan 8.150 nan 0.000 0.444 109 K N -0.539 119.847 120.400 -0.024 0.000 2.459 109 K HA 0.012 4.332 4.320 0.000 0.000 0.193 109 K C 1.929 178.528 176.600 -0.002 0.000 1.030 109 K CA 0.534 56.815 56.287 -0.011 0.000 1.026 109 K CB 0.029 32.522 32.500 -0.012 0.000 0.809 109 K HN 0.599 nan 8.250 nan 0.000 0.504 110 Q N 0.001 119.800 119.800 -0.001 0.000 2.123 110 Q HA -0.016 4.324 4.340 0.000 0.000 0.196 110 Q C 1.503 177.517 176.000 0.022 0.000 0.958 110 Q CA 0.744 56.555 55.803 0.013 0.000 0.841 110 Q CB 0.296 29.044 28.738 0.015 0.000 0.915 110 Q HN -0.037 nan 8.270 nan 0.000 0.455 111 K N 0.098 120.509 120.400 0.018 0.000 2.418 111 K HA 0.054 4.374 4.320 0.000 0.000 0.195 111 K C 1.783 178.394 176.600 0.019 0.000 1.035 111 K CA 0.401 56.704 56.287 0.026 0.000 1.003 111 K CB 0.101 32.615 32.500 0.024 0.000 0.793 111 K HN 0.198 nan 8.250 nan 0.000 0.494 112 M N 0.671 120.278 119.600 0.011 0.000 2.065 112 M HA -0.117 4.363 4.480 0.000 0.000 0.259 112 M C -0.755 175.552 176.300 0.011 0.000 1.069 112 M CA 1.487 56.792 55.300 0.008 0.000 1.110 112 M CB -2.160 30.442 32.600 0.004 0.000 1.328 112 M HN -0.114 nan 8.290 nan 0.000 0.405 113 P HA -0.107 nan 4.420 nan 0.000 0.223 113 P C -0.288 177.022 177.300 0.017 0.000 1.144 113 P CA 1.269 64.377 63.100 0.014 0.000 0.783 113 P CB -0.041 31.668 31.700 0.016 0.000 0.771 114 D N -1.202 119.210 120.400 0.020 0.000 2.895 114 D HA 0.249 4.889 4.640 0.000 0.000 0.350 114 D C 0.230 176.544 176.300 0.024 0.000 1.389 114 D CA 0.056 54.070 54.000 0.024 0.000 0.812 114 D CB 0.894 41.712 40.800 0.030 0.000 1.164 114 D HN 0.183 nan 8.370 nan 0.000 0.455 115 L N -0.322 120.912 121.223 0.018 0.000 2.250 115 L HA 0.381 4.721 4.340 0.000 0.000 0.252 115 L C 0.392 177.270 176.870 0.013 0.000 1.054 115 L CA -0.814 54.035 54.840 0.016 0.000 0.856 115 L CB 2.387 44.454 42.059 0.013 0.000 1.443 115 L HN -0.196 nan 8.230 nan 0.000 0.427 116 N N 0.103 118.810 118.700 0.011 0.000 2.920 116 N HA 0.170 4.911 4.740 0.000 0.000 0.310 116 N C -1.110 174.404 175.510 0.006 0.000 1.384 116 N CA 0.133 53.188 53.050 0.009 0.000 1.083 116 N CB 0.394 38.886 38.487 0.009 0.000 1.389 116 N HN 0.445 nan 8.380 nan 0.000 0.521 117 T N -1.476 113.081 114.554 0.006 0.000 3.087 117 T HA 0.072 4.422 4.350 0.000 0.000 0.351 117 T C 0.760 175.462 174.700 0.003 0.000 1.520 117 T CA -0.470 61.632 62.100 0.003 0.000 1.111 117 T CB 1.198 70.067 68.868 0.002 0.000 1.353 117 T HN 0.211 nan 8.240 nan 0.000 0.481 118 T N -0.171 114.385 114.554 0.002 0.000 2.990 118 T HA 0.252 4.602 4.350 0.000 0.000 0.249 118 T C 0.519 175.218 174.700 -0.001 0.000 1.039 118 T CA 0.021 62.122 62.100 0.001 0.000 1.036 118 T CB -0.007 68.862 68.868 0.002 0.000 0.994 118 T HN 0.501 nan 8.240 nan 0.000 0.489 119 D N 1.652 122.051 120.400 -0.001 0.000 2.389 119 D HA 0.056 4.696 4.640 0.000 0.000 0.263 119 D C 0.928 177.225 176.300 -0.005 0.000 1.255 119 D CA -0.192 53.806 54.000 -0.003 0.000 0.914 119 D CB 0.665 41.463 40.800 -0.003 0.000 1.116 119 D HN 0.238 nan 8.370 nan 0.000 0.502 120 L N 3.748 124.967 121.223 -0.007 0.000 2.179 120 L HA -0.087 4.253 4.340 0.000 0.000 0.208 120 L C 2.022 178.883 176.870 -0.015 0.000 1.096 120 L CA 0.914 55.748 54.840 -0.010 0.000 0.779 120 L CB 0.041 42.095 42.059 -0.010 0.000 0.922 120 L HN 0.533 nan 8.230 nan 0.000 0.443 121 E N -0.512 119.679 120.200 -0.014 0.000 2.190 121 E HA -0.068 4.282 4.350 0.000 0.000 0.191 121 E C 1.983 178.573 176.600 -0.016 0.000 0.978 121 E CA 0.767 57.157 56.400 -0.017 0.000 0.839 121 E CB -0.298 29.394 29.700 -0.014 0.000 0.787 121 E HN 0.364 nan 8.360 nan 0.000 0.473 122 A N 1.461 124.274 122.820 -0.011 0.000 2.067 122 A HA 0.096 4.416 4.320 0.000 0.000 0.219 122 A C 2.369 179.947 177.584 -0.011 0.000 1.158 122 A CA 1.439 53.471 52.037 -0.010 0.000 0.661 122 A CB -0.484 18.513 19.000 -0.006 0.000 0.801 122 A HN 0.404 nan 8.150 nan 0.000 0.452 123 A N -0.787 122.026 122.820 -0.012 0.000 2.030 123 A HA 0.465 4.786 4.320 0.000 0.000 0.215 123 A C 2.220 179.791 177.584 -0.022 0.000 1.164 123 A CA 1.185 53.214 52.037 -0.013 0.000 0.697 123 A CB -0.496 18.498 19.000 -0.010 0.000 0.827 123 A HN 0.887 nan 8.150 nan 0.000 0.457 124 A N -0.417 122.385 122.820 -0.029 0.000 2.169 124 A HA 0.069 4.389 4.320 0.000 0.000 0.212 124 A C 2.115 179.674 177.584 -0.042 0.000 1.153 124 A CA 0.702 52.713 52.037 -0.043 0.000 0.756 124 A CB -0.272 18.698 19.000 -0.050 0.000 0.813 124 A HN 0.480 nan 8.150 nan 0.000 0.471 125 R N -1.048 119.434 120.500 -0.029 0.000 2.080 125 R HA 0.039 4.379 4.340 0.000 0.000 0.222 125 R C 2.300 178.587 176.300 -0.022 0.000 1.107 125 R CA 1.372 57.457 56.100 -0.025 0.000 0.980 125 R CB -0.341 29.949 30.300 -0.017 0.000 0.879 125 R HN 0.677 nan 8.270 nan 0.000 0.439 126 M N 0.646 120.235 119.600 -0.018 0.000 2.200 126 M HA -0.100 4.380 4.480 0.000 0.000 0.265 126 M C 1.802 178.093 176.300 -0.016 0.000 1.066 126 M CA 1.738 57.031 55.300 -0.013 0.000 1.127 126 M CB 0.021 32.617 32.600 -0.008 0.000 1.379 126 M HN 0.077 nan 8.290 nan 0.000 0.420 127 I N 0.842 121.398 120.570 -0.024 0.000 2.315 127 I HA -0.181 3.989 4.170 0.000 0.000 0.248 127 I C 2.739 178.829 176.117 -0.045 0.000 1.117 127 I CA 0.972 62.252 61.300 -0.032 0.000 1.404 127 I CB -0.592 37.383 38.000 -0.042 0.000 1.071 127 I HN 0.398 nan 8.210 nan 0.000 0.419 128 A N 0.952 123.742 122.820 -0.049 0.000 1.858 128 A HA -0.136 4.184 4.320 0.000 0.000 0.216 128 A C 2.436 180.002 177.584 -0.031 0.000 1.190 128 A CA 1.875 53.882 52.037 -0.050 0.000 0.617 128 A CB -1.532 17.438 19.000 -0.050 0.000 0.827 128 A HN 0.431 nan 8.150 nan 0.000 0.443 129 G N -1.256 107.531 108.800 -0.022 0.000 2.501 129 G HA2 -0.132 3.828 3.960 0.000 0.000 0.220 129 G HA3 -0.132 3.828 3.960 0.000 0.000 0.220 129 G C 1.751 176.645 174.900 -0.010 0.000 1.114 129 G CA 1.416 46.508 45.100 -0.014 0.000 0.757 129 G HN 0.540 nan 8.290 nan 0.000 0.559 130 S N -0.047 115.647 115.700 -0.011 0.000 2.446 130 S HA 0.278 4.748 4.470 0.000 0.000 0.225 130 S C 2.583 177.178 174.600 -0.008 0.000 1.016 130 S CA 1.080 59.276 58.200 -0.006 0.000 0.943 130 S CB -0.185 63.014 63.200 -0.002 0.000 0.786 130 S HN 0.476 nan 8.310 nan 0.000 0.508 131 A N 1.156 123.965 122.820 -0.018 0.000 2.016 131 A HA 0.141 4.461 4.320 0.000 0.000 0.217 131 A C 2.138 179.716 177.584 -0.009 0.000 1.162 131 A CA 0.660 52.686 52.037 -0.019 0.000 0.662 131 A CB -0.295 18.683 19.000 -0.036 0.000 0.812 131 A HN 0.490 nan 8.150 nan 0.000 0.450 132 R N 0.337 120.832 120.500 -0.009 0.000 2.200 132 R HA -0.008 4.332 4.340 0.000 0.000 0.208 132 R C 0.610 176.910 176.300 0.001 0.000 1.033 132 R CA 1.049 57.147 56.100 -0.003 0.000 1.000 132 R CB 0.010 30.307 30.300 -0.005 0.000 0.906 132 R HN 0.561 nan 8.270 nan 0.000 0.462 133 S N -0.742 114.959 115.700 0.001 0.000 2.694 133 S HA 0.259 4.729 4.470 0.000 0.000 0.211 133 S C 0.599 175.202 174.600 0.006 0.000 1.328 133 S CA -0.499 57.703 58.200 0.004 0.000 1.236 133 S CB 0.710 63.912 63.200 0.004 0.000 1.121 133 S HN 0.164 nan 8.310 nan 0.000 0.517 134 M N 0.669 120.273 119.600 0.006 0.000 2.069 134 M HA 0.354 4.834 4.480 0.000 0.000 0.208 134 M C 0.207 176.513 176.300 0.010 0.000 1.459 134 M CA 0.405 55.710 55.300 0.009 0.000 0.992 134 M CB 1.178 33.783 32.600 0.008 0.000 1.566 134 M HN 0.553 nan 8.290 nan 0.000 0.571 135 G N 1.593 110.399 108.800 0.010 0.000 2.805 135 G HA2 0.546 4.506 3.960 0.000 0.000 0.283 135 G HA3 0.546 4.506 3.960 0.000 0.000 0.283 135 G C -1.326 173.581 174.900 0.012 0.000 1.508 135 G CA -0.329 44.776 45.100 0.009 0.000 1.042 135 G HN 0.059 nan 8.290 nan 0.000 0.543 136 V N 2.885 122.805 119.914 0.011 0.000 2.408 136 V HA 0.230 4.350 4.120 0.000 0.000 0.267 136 V C 0.552 176.655 176.094 0.016 0.000 1.047 136 V CA -0.979 61.333 62.300 0.019 0.000 0.937 136 V CB 0.751 32.587 31.823 0.022 0.000 0.999 136 V HN 0.670 nan 8.190 nan 0.000 0.472 137 E N 3.122 123.337 120.200 0.025 0.000 2.447 137 E HA 0.241 4.591 4.350 0.000 0.000 0.259 137 E C -0.427 176.185 176.600 0.019 0.000 1.196 137 E CA 0.023 56.437 56.400 0.023 0.000 0.995 137 E CB 1.028 30.747 29.700 0.031 0.000 0.974 137 E HN 0.509 nan 8.360 nan 0.000 0.465 138 V N 0.214 120.134 119.914 0.011 0.000 2.962 138 V HA 0.236 4.356 4.120 0.000 0.000 0.313 138 V C 0.753 176.857 176.094 0.017 0.000 1.099 138 V CA -0.745 61.556 62.300 0.002 0.000 0.971 138 V CB 1.812 33.621 31.823 -0.024 0.000 1.028 138 V HN 0.543 nan 8.190 nan 0.000 0.430 139 V N 0.622 120.550 119.914 0.023 0.000 2.996 139 V HA 0.348 4.468 4.120 0.000 0.000 0.235 139 V C 1.396 177.503 176.094 0.021 0.000 1.205 139 V CA 1.108 63.428 62.300 0.033 0.000 1.225 139 V CB 0.271 32.131 31.823 0.062 0.000 0.995 139 V HN 0.987 nan 8.190 nan 0.000 0.484 140 G N -0.382 108.427 108.800 0.014 0.000 2.634 140 G HA2 0.516 4.476 3.960 0.000 0.000 0.255 140 G HA3 0.516 4.476 3.960 0.000 0.000 0.255 140 G C 0.232 175.130 174.900 -0.003 0.000 1.205 140 G CA 0.659 45.763 45.100 0.007 0.000 0.884 140 G HN 1.236 nan 8.290 nan 0.000 0.549 141 A N 0.000 122.819 122.820 -0.002 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 141 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486