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 2o26_1_A DATA FIRST_RESID 3 DATA SEQUENCE IcGNPVTDNV KDITKLVANL PNDYMITLNY VAGMDVLPSH cWLRDMVIQL DATA SEQUENCE SLSLTTLLDK FSNISEGLSN YSIIDKLGKI VDDLVLcMEE NAPKNIKESP DATA SEQUENCE KRPETRSFTP EEFFSIFNRS IDAFKDFMVA SDTSDcVLSH HHHH 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.140 176.117 0.038 0.000 1.063 3 I CA 0.000 61.318 61.300 0.030 0.000 1.566 3 I CB 0.000 38.016 38.000 0.026 0.000 1.214 4 c N 1.917 120.547 118.600 0.051 0.000 2.322 4 c HA 0.815 5.387 4.570 0.003 0.000 0.324 4 c C 1.414 175.545 174.090 0.069 0.000 1.249 4 c CA 0.151 56.521 56.329 0.068 0.000 1.453 4 c CB 0.019 42.594 42.510 0.108 0.000 2.145 4 c HN 0.557 nan 8.230 nan 0.000 0.466 5 G N 3.650 112.484 108.800 0.057 0.000 3.152 5 G HA2 0.228 4.189 3.960 0.003 0.000 0.157 5 G HA3 0.228 4.189 3.960 0.003 0.000 0.157 5 G C -0.095 174.848 174.900 0.072 0.000 1.786 5 G CA -0.274 44.858 45.100 0.054 0.000 1.055 5 G HN 0.843 nan 8.290 nan 0.000 0.528 6 N N 1.278 120.013 118.700 0.059 0.000 2.800 6 N HA 0.259 5.000 4.740 0.003 0.000 0.240 6 N C -1.893 173.646 175.510 0.049 0.000 1.096 6 N CA -1.059 52.033 53.050 0.069 0.000 0.877 6 N CB 2.381 40.902 38.487 0.055 0.000 1.138 6 N HN 0.127 nan 8.380 nan 0.000 0.509 7 P HA -0.131 nan 4.420 nan 0.000 0.214 7 P C 0.752 178.042 177.300 -0.017 0.000 1.163 7 P CA 0.657 63.741 63.100 -0.027 0.000 0.883 7 P CB 0.328 31.945 31.700 -0.138 0.000 0.788 8 V N 0.844 120.761 119.914 0.005 0.000 2.521 8 V HA 0.281 4.402 4.120 0.003 0.000 0.286 8 V C 0.185 176.307 176.094 0.048 0.000 1.034 8 V CA 0.446 62.764 62.300 0.030 0.000 1.045 8 V CB 0.240 32.099 31.823 0.060 0.000 0.974 8 V HN 0.344 nan 8.190 nan 0.000 0.480 9 T N 1.953 116.537 114.554 0.051 0.000 2.807 9 T HA 0.452 4.804 4.350 0.003 0.000 0.277 9 T C 0.321 175.049 174.700 0.046 0.000 1.006 9 T CA -0.304 61.822 62.100 0.044 0.000 1.006 9 T CB 1.440 70.328 68.868 0.034 0.000 1.274 9 T HN 0.501 nan 8.240 nan 0.000 0.569 10 D N -0.203 120.217 120.400 0.033 0.000 2.363 10 D HA 0.103 4.745 4.640 0.003 0.000 0.226 10 D C 1.433 177.743 176.300 0.018 0.000 1.020 10 D CA 0.413 54.429 54.000 0.027 0.000 0.892 10 D CB -0.501 40.309 40.800 0.018 0.000 0.900 10 D HN 0.576 nan 8.370 nan 0.000 0.531 11 N N -0.473 118.238 118.700 0.019 0.000 2.453 11 N HA -0.106 4.636 4.740 0.003 0.000 0.183 11 N C 1.786 177.290 175.510 -0.009 0.000 1.041 11 N CA 0.562 53.611 53.050 -0.002 0.000 0.900 11 N CB 0.235 38.721 38.487 -0.001 0.000 0.961 11 N HN 0.138 nan 8.380 nan 0.000 0.443 12 V N -1.287 118.651 119.914 0.039 0.000 3.078 12 V HA -0.060 4.062 4.120 0.003 0.000 0.265 12 V C 1.411 177.512 176.094 0.012 0.000 1.122 12 V CA 1.233 63.570 62.300 0.062 0.000 1.141 12 V CB -0.427 31.497 31.823 0.168 0.000 0.735 12 V HN 0.172 nan 8.190 nan 0.000 0.498 13 K N 0.311 120.711 120.400 -0.000 0.000 2.432 13 K HA 0.010 4.332 4.320 0.003 0.000 0.196 13 K C 1.105 177.676 176.600 -0.047 0.000 1.038 13 K CA 0.935 57.215 56.287 -0.012 0.000 0.986 13 K CB -0.071 32.427 32.500 -0.003 0.000 0.782 13 K HN 0.478 nan 8.250 nan 0.000 0.485 14 D N 0.802 121.155 120.400 -0.079 0.000 2.339 14 D HA 0.067 4.709 4.640 0.003 0.000 0.217 14 D C 1.518 177.705 176.300 -0.188 0.000 1.050 14 D CA 0.285 54.215 54.000 -0.117 0.000 0.856 14 D CB 0.243 40.972 40.800 -0.118 0.000 0.922 14 D HN 0.188 nan 8.370 nan 0.000 0.518 15 I N 0.817 121.261 120.570 -0.210 0.000 2.179 15 I HA -0.258 3.914 4.170 0.003 0.000 0.242 15 I C 2.251 178.225 176.117 -0.237 0.000 1.088 15 I CA 1.040 62.141 61.300 -0.332 0.000 1.357 15 I CB -0.382 37.454 38.000 -0.273 0.000 1.051 15 I HN -0.037 nan 8.210 nan 0.000 0.409 16 T N 0.585 115.064 114.554 -0.124 0.000 2.665 16 T HA -0.284 4.068 4.350 0.003 0.000 0.268 16 T C 1.914 176.561 174.700 -0.088 0.000 1.035 16 T CA 1.769 63.823 62.100 -0.076 0.000 1.151 16 T CB -0.263 68.581 68.868 -0.040 0.000 0.862 16 T HN 0.318 nan 8.240 nan 0.000 0.438 17 K N 0.716 121.056 120.400 -0.100 0.000 2.002 17 K HA -0.034 4.288 4.320 0.003 0.000 0.209 17 K C 2.348 178.875 176.600 -0.122 0.000 1.048 17 K CA 0.987 57.218 56.287 -0.093 0.000 0.930 17 K CB -0.403 32.044 32.500 -0.089 0.000 0.714 17 K HN 0.219 nan 8.250 nan 0.000 0.438 18 L N 1.266 122.374 121.223 -0.192 0.000 1.990 18 L HA -0.199 4.143 4.340 0.003 0.000 0.213 18 L C 2.210 178.969 176.870 -0.184 0.000 1.072 18 L CA 1.720 56.411 54.840 -0.247 0.000 0.755 18 L CB -0.513 41.292 42.059 -0.424 0.000 0.889 18 L HN 0.150 nan 8.230 nan 0.000 0.432 19 V N 0.517 120.327 119.914 -0.173 0.000 2.332 19 V HA -0.279 3.843 4.120 0.003 0.000 0.248 19 V C 2.857 178.948 176.094 -0.004 0.000 1.055 19 V CA 1.713 63.988 62.300 -0.041 0.000 1.038 19 V CB -1.016 30.810 31.823 0.006 0.000 0.651 19 V HN 0.614 nan 8.190 nan 0.000 0.450 20 A N -0.327 122.477 122.820 -0.026 0.000 2.121 20 A HA -0.167 4.154 4.320 0.003 0.000 0.218 20 A C 1.843 179.421 177.584 -0.011 0.000 1.154 20 A CA 1.815 53.846 52.037 -0.010 0.000 0.679 20 A CB -0.593 18.396 19.000 -0.017 0.000 0.795 20 A HN 0.573 nan 8.150 nan 0.000 0.458 21 N N -0.954 117.728 118.700 -0.030 0.000 2.235 21 N HA 0.292 5.034 4.740 0.003 0.000 0.209 21 N C -0.525 174.980 175.510 -0.008 0.000 1.122 21 N CA 0.120 53.153 53.050 -0.028 0.000 0.845 21 N CB 0.016 38.469 38.487 -0.058 0.000 1.004 21 N HN 0.373 nan 8.380 nan 0.000 0.499 22 L N 0.665 121.898 121.223 0.017 0.000 2.362 22 L HA 0.562 4.904 4.340 0.003 0.000 0.271 22 L C -2.251 174.663 176.870 0.074 0.000 1.002 22 L CA -2.216 52.657 54.840 0.055 0.000 0.818 22 L CB 2.065 44.190 42.059 0.110 0.000 1.298 22 L HN -0.088 nan 8.230 nan 0.000 0.420 23 P HA 0.017 nan 4.420 nan 0.000 0.263 23 P C -0.220 177.162 177.300 0.138 0.000 1.195 23 P CA -0.100 63.052 63.100 0.086 0.000 0.762 23 P CB 0.294 32.038 31.700 0.074 0.000 0.799 24 N N 1.487 120.249 118.700 0.103 0.000 2.571 24 N HA -0.139 4.603 4.740 0.003 0.000 0.189 24 N C 0.431 176.005 175.510 0.106 0.000 1.154 24 N CA 0.706 53.819 53.050 0.106 0.000 0.907 24 N CB -0.552 37.981 38.487 0.075 0.000 0.977 24 N HN 0.358 nan 8.380 nan 0.000 0.449 25 D N -2.064 118.404 120.400 0.113 0.000 2.440 25 D HA -0.040 4.602 4.640 0.003 0.000 0.216 25 D C -0.685 175.692 176.300 0.127 0.000 1.150 25 D CA -0.708 53.347 54.000 0.092 0.000 0.832 25 D CB -0.820 40.020 40.800 0.065 0.000 0.992 25 D HN 0.285 nan 8.370 nan 0.000 0.502 26 Y N 1.945 122.262 120.300 0.029 0.000 2.365 26 Y HA 0.384 4.936 4.550 0.002 0.000 0.340 26 Y C -0.234 175.676 175.900 0.017 0.000 1.016 26 Y CA -0.962 57.150 58.100 0.019 0.000 1.196 26 Y CB 0.761 39.242 38.460 0.035 0.000 1.167 26 Y HN -0.182 nan 8.280 nan 0.000 0.509 27 M N 8.333 127.643 119.600 -0.483 0.000 2.108 27 M HA 0.329 4.811 4.480 0.003 0.000 0.354 27 M C -0.824 175.125 176.300 -0.586 0.000 1.229 27 M CA -0.344 54.716 55.300 -0.400 0.000 1.081 27 M CB 0.456 32.900 32.600 -0.261 0.000 1.606 27 M HN 0.534 nan 8.290 nan 0.000 0.467 28 I N 2.628 122.995 120.570 -0.339 0.000 2.321 28 I HA 0.229 4.400 4.170 0.003 0.000 0.291 28 I C 0.406 176.466 176.117 -0.094 0.000 0.998 28 I CA -0.465 60.634 61.300 -0.335 0.000 1.227 28 I CB 1.496 39.176 38.000 -0.534 0.000 1.368 28 I HN 0.557 nan 8.210 nan 0.000 0.466 29 T N 7.456 121.954 114.554 -0.094 0.000 2.851 29 T HA 0.434 4.785 4.350 0.003 0.000 0.298 29 T C -0.465 174.334 174.700 0.165 0.000 0.977 29 T CA -0.003 62.110 62.100 0.022 0.000 1.126 29 T CB 0.616 69.473 68.868 -0.018 0.000 0.916 29 T HN 0.281 nan 8.240 nan 0.000 0.529 30 L N 4.323 125.721 121.223 0.291 0.000 2.516 30 L HA 0.420 4.761 4.340 0.003 0.000 0.267 30 L C -1.132 175.930 176.870 0.319 0.000 0.957 30 L CA -0.648 54.407 54.840 0.359 0.000 0.860 30 L CB 1.748 44.104 42.059 0.495 0.000 1.265 30 L HN 0.388 nan 8.230 nan 0.000 0.403 31 N N 4.026 122.851 118.700 0.208 0.000 2.406 31 N HA 0.079 4.821 4.740 0.003 0.000 0.265 31 N C -1.155 174.487 175.510 0.220 0.000 1.203 31 N CA 0.050 53.205 53.050 0.175 0.000 0.945 31 N CB 0.322 38.870 38.487 0.102 0.000 1.165 31 N HN 0.515 nan 8.380 nan 0.000 0.485 32 Y N 2.156 122.524 120.300 0.113 0.000 2.304 32 Y HA 0.174 4.725 4.550 0.003 0.000 0.328 32 Y C 0.032 175.945 175.900 0.021 0.000 1.123 32 Y CA -0.691 57.459 58.100 0.084 0.000 1.218 32 Y CB 0.842 39.426 38.460 0.206 0.000 1.207 32 Y HN 0.188 nan 8.280 nan 0.000 0.495 33 V N 7.028 126.664 119.914 -0.462 0.000 2.389 33 V HA 0.346 4.467 4.120 0.003 0.000 0.264 33 V C 0.404 176.161 176.094 -0.561 0.000 1.049 33 V CA -0.719 61.355 62.300 -0.376 0.000 0.932 33 V CB -0.084 31.578 31.823 -0.268 0.000 1.011 33 V HN 0.976 nan 8.190 nan 0.000 0.475 34 A N 4.436 127.110 122.820 -0.244 0.000 2.566 34 A HA 0.472 4.794 4.320 0.003 0.000 0.245 34 A C 1.292 178.774 177.584 -0.171 0.000 1.056 34 A CA 0.666 52.618 52.037 -0.142 0.000 0.757 34 A CB -0.527 18.458 19.000 -0.025 0.000 0.979 34 A HN 2.258 nan 8.150 nan 0.000 0.508 35 G N 2.007 110.722 108.800 -0.143 0.000 2.546 35 G HA2 -0.170 3.792 3.960 0.003 0.000 0.285 35 G HA3 -0.170 3.792 3.960 0.003 0.000 0.285 35 G C 0.185 174.942 174.900 -0.239 0.000 1.105 35 G CA 0.425 45.460 45.100 -0.108 0.000 1.189 35 G HN 1.239 nan 8.290 nan 0.000 0.534 36 M N -0.719 118.623 119.600 -0.430 0.000 2.653 36 M HA 0.129 4.611 4.480 0.003 0.000 0.259 36 M C 1.639 177.607 176.300 -0.553 0.000 1.244 36 M CA 1.015 55.786 55.300 -0.882 0.000 1.163 36 M CB 0.154 32.040 32.600 -1.190 0.000 1.309 36 M HN 0.234 nan 8.290 nan 0.000 0.509 37 D N 0.487 120.748 120.400 -0.232 0.000 2.183 37 D HA -0.105 4.537 4.640 0.003 0.000 0.203 37 D C 1.913 178.167 176.300 -0.076 0.000 0.969 37 D CA 1.692 55.633 54.000 -0.099 0.000 0.842 37 D CB -0.042 40.753 40.800 -0.008 0.000 0.957 37 D HN 0.451 nan 8.370 nan 0.000 0.484 38 V N -1.060 118.820 119.914 -0.056 0.000 2.374 38 V HA 0.063 4.185 4.120 0.003 0.000 0.241 38 V C 1.194 177.227 176.094 -0.102 0.000 1.034 38 V CA 0.064 62.330 62.300 -0.057 0.000 1.037 38 V CB -0.743 31.124 31.823 0.074 0.000 0.682 38 V HN -0.120 nan 8.190 nan 0.000 0.463 39 L N 2.505 123.724 121.223 -0.007 0.000 2.483 39 L HA 0.326 4.668 4.340 0.003 0.000 0.275 39 L C -1.864 175.020 176.870 0.023 0.000 1.220 39 L CA -1.142 53.681 54.840 -0.030 0.000 0.833 39 L CB -0.333 41.783 42.059 0.095 0.000 1.102 39 L HN 0.230 nan 8.230 nan 0.000 0.490 40 P HA 0.064 nan 4.420 nan 0.000 0.272 40 P C 0.395 177.553 177.300 -0.237 0.000 1.230 40 P CA -0.194 62.853 63.100 -0.087 0.000 0.788 40 P CB 0.687 32.386 31.700 -0.002 0.000 0.949 41 S N 1.950 117.492 115.700 -0.262 0.000 2.401 41 S HA -0.320 4.152 4.470 0.003 0.000 0.236 41 S C 1.915 175.988 174.600 -0.879 0.000 1.058 41 S CA 2.043 59.787 58.200 -0.759 0.000 1.151 41 S CB -2.205 60.826 63.200 -0.282 0.000 1.049 41 S HN 0.735 nan 8.310 nan 0.000 0.432 42 H N 1.047 119.926 119.070 -0.318 0.000 2.492 42 H HA -0.071 4.486 4.556 0.002 0.000 0.296 42 H C 2.100 177.277 175.328 -0.252 0.000 1.095 42 H CA 1.507 57.476 56.048 -0.132 0.000 1.281 42 H CB -1.593 28.251 29.762 0.137 0.000 1.374 42 H HN 0.561 nan 8.280 nan 0.000 0.545 43 c N 0.676 118.709 118.600 -0.946 0.000 2.450 43 c HA -0.044 4.528 4.570 0.003 0.000 0.279 43 c C 2.443 176.370 174.090 -0.272 0.000 1.335 43 c CA 0.657 56.628 56.329 -0.596 0.000 1.749 43 c CB -1.059 41.197 42.510 -0.423 0.000 1.963 43 c HN 0.937 nan 8.230 nan 0.000 0.501 44 W N -1.751 119.424 121.300 -0.209 0.000 2.661 44 W HA 0.351 5.012 4.660 0.002 0.000 0.288 44 W C 1.542 177.961 176.519 -0.165 0.000 1.014 44 W CA -0.212 57.024 57.345 -0.181 0.000 1.396 44 W CB -1.168 28.168 29.460 -0.206 0.000 0.963 44 W HN 0.084 nan 8.180 nan 0.000 0.584 45 L N 2.883 123.756 121.223 -0.583 0.000 1.976 45 L HA -0.249 4.093 4.340 0.003 0.000 0.223 45 L C 3.014 179.784 176.870 -0.166 0.000 1.081 45 L CA 2.999 57.584 54.840 -0.425 0.000 0.784 45 L CB -1.152 40.486 42.059 -0.701 0.000 0.896 45 L HN 0.024 nan 8.230 nan 0.000 0.438 46 R N -0.742 119.631 120.500 -0.213 0.000 2.096 46 R HA -0.207 4.135 4.340 0.003 0.000 0.240 46 R C 2.029 178.295 176.300 -0.056 0.000 1.139 46 R CA 2.131 58.152 56.100 -0.131 0.000 0.952 46 R CB -0.430 29.802 30.300 -0.113 0.000 0.854 46 R HN 0.560 nan 8.270 nan 0.000 0.436 47 D N -0.189 120.198 120.400 -0.021 0.000 2.117 47 D HA -0.181 4.461 4.640 0.003 0.000 0.197 47 D C 1.945 178.258 176.300 0.022 0.000 0.987 47 D CA 1.154 55.158 54.000 0.007 0.000 0.829 47 D CB -0.079 40.733 40.800 0.019 0.000 0.961 47 D HN 0.251 nan 8.370 nan 0.000 0.460 48 M N 0.649 120.290 119.600 0.069 0.000 2.175 48 M HA -0.092 4.390 4.480 0.003 0.000 0.264 48 M C 2.429 178.727 176.300 -0.003 0.000 1.063 48 M CA 0.583 55.911 55.300 0.047 0.000 1.119 48 M CB -0.839 31.843 32.600 0.138 0.000 1.377 48 M HN -0.120 nan 8.290 nan 0.000 0.415 49 V N 0.362 120.263 119.914 -0.023 0.000 2.407 49 V HA -0.268 3.854 4.120 0.003 0.000 0.248 49 V C 2.368 178.437 176.094 -0.040 0.000 1.055 49 V CA 1.494 63.749 62.300 -0.073 0.000 1.049 49 V CB -0.539 31.210 31.823 -0.123 0.000 0.662 49 V HN 0.356 nan 8.190 nan 0.000 0.455 50 I N -0.567 119.990 120.570 -0.023 0.000 2.179 50 I HA -0.237 3.934 4.170 0.003 0.000 0.242 50 I C 2.696 178.825 176.117 0.020 0.000 1.088 50 I CA 1.251 62.549 61.300 -0.004 0.000 1.357 50 I CB -0.372 37.627 38.000 -0.002 0.000 1.051 50 I HN 0.296 nan 8.210 nan 0.000 0.409 51 Q N 0.345 120.160 119.800 0.025 0.000 2.124 51 Q HA -0.120 4.222 4.340 0.003 0.000 0.202 51 Q C 2.378 178.426 176.000 0.080 0.000 0.977 51 Q CA 1.467 57.302 55.803 0.053 0.000 0.850 51 Q CB -0.384 28.386 28.738 0.052 0.000 0.901 51 Q HN 0.539 nan 8.270 nan 0.000 0.429 52 L N 0.062 121.314 121.223 0.048 0.000 2.093 52 L HA -0.149 4.192 4.340 0.003 0.000 0.208 52 L C 2.602 179.566 176.870 0.158 0.000 1.085 52 L CA 1.087 55.984 54.840 0.095 0.000 0.755 52 L CB -0.507 41.559 42.059 0.012 0.000 0.904 52 L HN 0.174 nan 8.230 nan 0.000 0.435 53 S N 0.206 115.961 115.700 0.091 0.000 2.359 53 S HA -0.176 4.295 4.470 0.003 0.000 0.224 53 S C 2.001 176.655 174.600 0.091 0.000 1.035 53 S CA 1.335 59.585 58.200 0.084 0.000 1.018 53 S CB -0.198 63.025 63.200 0.039 0.000 0.876 53 S HN 0.289 nan 8.310 nan 0.000 0.448 54 L N 0.713 121.986 121.223 0.083 0.000 2.017 54 L HA -0.070 4.272 4.340 0.003 0.000 0.208 54 L C 2.832 179.760 176.870 0.097 0.000 1.073 54 L CA 1.465 56.352 54.840 0.078 0.000 0.745 54 L CB -0.758 41.342 42.059 0.068 0.000 0.894 54 L HN 0.296 nan 8.230 nan 0.000 0.432 55 S N 0.055 115.841 115.700 0.143 0.000 2.368 55 S HA -0.132 4.339 4.470 0.003 0.000 0.225 55 S C 1.965 176.636 174.600 0.118 0.000 1.030 55 S CA 1.225 59.518 58.200 0.155 0.000 0.999 55 S CB -0.292 63.101 63.200 0.323 0.000 0.844 55 S HN 0.281 nan 8.310 nan 0.000 0.459 56 L N 0.870 122.206 121.223 0.188 0.000 2.201 56 L HA -0.085 4.257 4.340 0.003 0.000 0.212 56 L C 2.550 179.471 176.870 0.085 0.000 1.105 56 L CA 0.959 55.889 54.840 0.150 0.000 0.775 56 L CB -0.838 41.347 42.059 0.210 0.000 0.913 56 L HN 0.315 nan 8.230 nan 0.000 0.440 57 T N -1.238 113.364 114.554 0.080 0.000 2.737 57 T HA -0.158 4.194 4.350 0.003 0.000 0.265 57 T C 1.896 176.630 174.700 0.057 0.000 1.038 57 T CA 1.907 64.041 62.100 0.057 0.000 1.144 57 T CB -0.152 68.748 68.868 0.054 0.000 0.866 57 T HN 0.315 nan 8.240 nan 0.000 0.434 58 T N 2.445 117.033 114.554 0.057 0.000 2.821 58 T HA 0.098 4.450 4.350 0.003 0.000 0.267 58 T C 1.925 176.665 174.700 0.067 0.000 1.046 58 T CA 0.534 62.665 62.100 0.051 0.000 1.139 58 T CB -0.375 68.514 68.868 0.036 0.000 0.871 58 T HN 0.173 nan 8.240 nan 0.000 0.454 59 L N 0.612 121.877 121.223 0.070 0.000 2.012 59 L HA -0.092 4.250 4.340 0.003 0.000 0.210 59 L C 2.410 179.426 176.870 0.243 0.000 1.073 59 L CA 1.371 56.292 54.840 0.136 0.000 0.748 59 L CB -0.406 41.704 42.059 0.084 0.000 0.891 59 L HN 0.255 nan 8.230 nan 0.000 0.431 60 L N 0.357 121.670 121.223 0.149 0.000 2.127 60 L HA -0.269 4.072 4.340 0.003 0.000 0.211 60 L C 1.978 178.982 176.870 0.224 0.000 1.089 60 L CA 2.022 56.938 54.840 0.126 0.000 0.757 60 L CB -0.710 41.300 42.059 -0.082 0.000 0.899 60 L HN 0.307 nan 8.230 nan 0.000 0.434 61 D N -0.863 119.626 120.400 0.150 0.000 2.263 61 D HA -0.186 4.456 4.640 0.003 0.000 0.208 61 D C 1.754 178.100 176.300 0.076 0.000 0.971 61 D CA 0.811 54.884 54.000 0.121 0.000 0.867 61 D CB 0.109 40.952 40.800 0.072 0.000 0.929 61 D HN 0.112 nan 8.370 nan 0.000 0.492 62 K N -0.961 119.450 120.400 0.018 0.000 2.487 62 K HA 0.183 4.505 4.320 0.003 0.000 0.192 62 K C -0.363 175.899 176.600 -0.563 0.000 1.027 62 K CA 0.113 56.233 56.287 -0.278 0.000 1.054 62 K CB -0.012 32.237 32.500 -0.419 0.000 0.824 62 K HN 0.152 nan 8.250 nan 0.000 0.510 63 F N -1.428 118.587 119.950 0.109 0.000 2.618 63 F HA 0.491 5.020 4.527 0.003 0.000 0.332 63 F C 0.365 176.277 175.800 0.187 0.000 1.061 63 F CA -1.098 56.990 58.000 0.147 0.000 0.974 63 F CB 1.770 40.887 39.000 0.196 0.000 1.310 63 F HN -0.460 nan 8.300 nan 0.000 0.491 64 S N -0.173 115.690 115.700 0.272 0.000 2.542 64 S HA 0.300 4.771 4.470 0.003 0.000 0.293 64 S C -0.993 173.477 174.600 -0.215 0.000 1.089 64 S CA -0.968 57.222 58.200 -0.017 0.000 0.961 64 S CB 1.588 64.774 63.200 -0.024 0.000 1.062 64 S HN 0.602 nan 8.310 nan 0.000 0.483 65 N N 1.812 120.181 118.700 -0.552 0.000 2.401 65 N HA 0.161 4.902 4.740 0.003 0.000 0.255 65 N C 0.608 175.992 175.510 -0.210 0.000 1.110 65 N CA -0.278 52.457 53.050 -0.525 0.000 0.949 65 N CB 0.288 38.372 38.487 -0.673 0.000 1.110 65 N HN 0.465 nan 8.380 nan 0.000 0.490 66 I N 2.280 122.786 120.570 -0.108 0.000 2.641 66 I HA 0.173 4.345 4.170 0.003 0.000 0.232 66 I C 0.438 176.526 176.117 -0.048 0.000 1.060 66 I CA 1.347 62.613 61.300 -0.057 0.000 1.417 66 I CB -0.240 37.747 38.000 -0.022 0.000 1.227 66 I HN 0.381 nan 8.210 nan 0.000 0.434 67 S N -0.961 114.720 115.700 -0.031 0.000 3.359 67 S HA 0.239 4.710 4.470 0.003 0.000 0.323 67 S C 0.853 175.444 174.600 -0.014 0.000 1.143 67 S CA -0.180 58.007 58.200 -0.023 0.000 0.989 67 S CB 0.936 64.126 63.200 -0.017 0.000 1.375 67 S HN 0.373 nan 8.310 nan 0.000 0.728 68 E N 0.752 120.946 120.200 -0.010 0.000 2.047 68 E HA 0.008 4.360 4.350 0.003 0.000 0.191 68 E C 0.961 177.558 176.600 -0.005 0.000 0.987 68 E CA 0.685 57.082 56.400 -0.005 0.000 0.799 68 E CB -0.769 28.927 29.700 -0.006 0.000 0.752 68 E HN 0.675 nan 8.360 nan 0.000 0.449 69 G N 1.495 110.290 108.800 -0.008 0.000 2.257 69 G HA2 -0.075 3.887 3.960 0.003 0.000 0.235 69 G HA3 -0.075 3.887 3.960 0.003 0.000 0.235 69 G C -0.092 174.800 174.900 -0.013 0.000 1.225 69 G CA -0.235 44.858 45.100 -0.011 0.000 0.878 69 G HN 0.295 nan 8.290 nan 0.000 0.505 70 L N 2.575 123.786 121.223 -0.020 0.000 2.827 70 L HA 0.022 4.364 4.340 0.003 0.000 0.280 70 L C 1.317 178.163 176.870 -0.040 0.000 1.122 70 L CA -0.139 54.682 54.840 -0.031 0.000 1.044 70 L CB -0.673 41.361 42.059 -0.043 0.000 1.402 70 L HN 0.680 nan 8.230 nan 0.000 0.467 71 S N 1.424 117.107 115.700 -0.028 0.000 2.672 71 S HA 0.296 4.767 4.470 0.003 0.000 0.276 71 S C 0.984 175.525 174.600 -0.099 0.000 1.207 71 S CA -1.005 57.175 58.200 -0.034 0.000 1.002 71 S CB 1.354 64.565 63.200 0.019 0.000 0.998 71 S HN 0.492 nan 8.310 nan 0.000 0.542 72 N N 0.273 118.865 118.700 -0.181 0.000 2.166 72 N HA -0.107 4.635 4.740 0.003 0.000 0.186 72 N C 1.295 176.540 175.510 -0.442 0.000 1.019 72 N CA 1.412 54.214 53.050 -0.414 0.000 0.856 72 N CB -0.920 37.144 38.487 -0.704 0.000 0.993 72 N HN 0.779 nan 8.380 nan 0.000 0.426 73 Y N 1.497 121.580 120.300 -0.363 0.000 2.097 73 Y HA -0.260 4.292 4.550 0.002 0.000 0.282 73 Y C 2.796 178.614 175.900 -0.136 0.000 1.152 73 Y CA 2.065 60.050 58.100 -0.192 0.000 1.136 73 Y CB -0.592 37.856 38.460 -0.021 0.000 0.975 73 Y HN 0.044 nan 8.280 nan 0.000 0.498 74 S N 0.314 116.082 115.700 0.114 0.000 2.377 74 S HA -0.231 4.241 4.470 0.003 0.000 0.224 74 S C 1.959 176.500 174.600 -0.099 0.000 1.042 74 S CA 2.099 60.326 58.200 0.045 0.000 1.086 74 S CB -0.730 62.492 63.200 0.037 0.000 0.995 74 S HN 0.474 nan 8.310 nan 0.000 0.428 75 I N 1.815 122.297 120.570 -0.145 0.000 2.091 75 I HA -0.197 3.975 4.170 0.003 0.000 0.239 75 I C 2.465 178.456 176.117 -0.210 0.000 1.061 75 I CA 1.614 62.804 61.300 -0.183 0.000 1.317 75 I CB -1.559 36.298 38.000 -0.238 0.000 1.031 75 I HN 0.390 nan 8.210 nan 0.000 0.401 76 I N 0.899 121.309 120.570 -0.268 0.000 2.194 76 I HA -0.346 3.826 4.170 0.003 0.000 0.246 76 I C 2.442 178.443 176.117 -0.194 0.000 1.093 76 I CA 1.748 62.917 61.300 -0.218 0.000 1.355 76 I CB -0.514 37.327 38.000 -0.265 0.000 1.046 76 I HN 0.303 nan 8.210 nan 0.000 0.413 77 D N 1.430 121.653 120.400 -0.295 0.000 2.087 77 D HA -0.220 4.422 4.640 0.003 0.000 0.192 77 D C 2.115 178.353 176.300 -0.103 0.000 0.993 77 D CA 1.779 55.630 54.000 -0.249 0.000 0.828 77 D CB -0.029 40.600 40.800 -0.284 0.000 0.968 77 D HN 0.195 nan 8.370 nan 0.000 0.448 78 K N -0.319 120.032 120.400 -0.082 0.000 2.097 78 K HA -0.053 4.269 4.320 0.003 0.000 0.206 78 K C 2.341 178.942 176.600 0.002 0.000 1.049 78 K CA 0.715 56.983 56.287 -0.031 0.000 0.933 78 K CB -0.131 32.351 32.500 -0.031 0.000 0.717 78 K HN 0.234 nan 8.250 nan 0.000 0.442 79 L N -0.112 121.099 121.223 -0.019 0.000 2.201 79 L HA -0.098 4.243 4.340 0.003 0.000 0.212 79 L C 2.423 179.390 176.870 0.162 0.000 1.105 79 L CA 1.091 55.960 54.840 0.049 0.000 0.775 79 L CB -0.633 41.340 42.059 -0.145 0.000 0.913 79 L HN 0.365 nan 8.230 nan 0.000 0.440 80 G N -0.389 108.460 108.800 0.082 0.000 2.394 80 G HA2 -0.175 3.787 3.960 0.003 0.000 0.215 80 G HA3 -0.175 3.787 3.960 0.003 0.000 0.215 80 G C 1.698 176.642 174.900 0.073 0.000 1.165 80 G CA 0.135 45.292 45.100 0.096 0.000 0.784 80 G HN 0.104 nan 8.290 nan 0.000 0.535 81 K N 0.463 120.889 120.400 0.044 0.000 2.009 81 K HA -0.043 4.278 4.320 0.003 0.000 0.210 81 K C 2.447 179.064 176.600 0.028 0.000 1.049 81 K CA 0.902 57.207 56.287 0.029 0.000 0.929 81 K CB -0.564 31.948 32.500 0.020 0.000 0.714 81 K HN 0.383 nan 8.250 nan 0.000 0.440 82 I N 0.436 121.039 120.570 0.056 0.000 2.118 82 I HA -0.285 3.886 4.170 0.003 0.000 0.241 82 I C 2.471 178.570 176.117 -0.031 0.000 1.070 82 I CA 1.175 62.495 61.300 0.032 0.000 1.327 82 I CB -0.460 37.609 38.000 0.117 0.000 1.034 82 I HN -0.071 nan 8.210 nan 0.000 0.405 83 V N 0.855 120.789 119.914 0.033 0.000 2.626 83 V HA -0.260 3.861 4.120 0.003 0.000 0.252 83 V C 1.907 177.968 176.094 -0.055 0.000 1.067 83 V CA 2.027 64.300 62.300 -0.044 0.000 1.081 83 V CB -0.534 31.329 31.823 0.067 0.000 0.686 83 V HN 0.382 nan 8.190 nan 0.000 0.468 84 D N 0.034 120.426 120.400 -0.014 0.000 2.117 84 D HA -0.136 4.505 4.640 0.003 0.000 0.198 84 D C 1.861 178.133 176.300 -0.046 0.000 0.982 84 D CA 1.488 55.477 54.000 -0.017 0.000 0.828 84 D CB -0.290 40.512 40.800 0.004 0.000 0.967 84 D HN 0.452 nan 8.370 nan 0.000 0.464 85 D N 0.099 120.464 120.400 -0.059 0.000 2.144 85 D HA -0.073 4.569 4.640 0.003 0.000 0.199 85 D C 2.216 178.438 176.300 -0.130 0.000 0.984 85 D CA 0.327 54.284 54.000 -0.072 0.000 0.834 85 D CB -0.234 40.527 40.800 -0.065 0.000 0.955 85 D HN 0.223 nan 8.370 nan 0.000 0.465 86 L N 0.088 121.180 121.223 -0.220 0.000 2.201 86 L HA -0.106 4.236 4.340 0.003 0.000 0.212 86 L C 2.311 179.063 176.870 -0.196 0.000 1.105 86 L CA 0.417 55.045 54.840 -0.352 0.000 0.775 86 L CB -0.259 41.488 42.059 -0.519 0.000 0.913 86 L HN -0.023 nan 8.230 nan 0.000 0.440 87 V N 0.199 120.039 119.914 -0.124 0.000 2.427 87 V HA -0.248 3.874 4.120 0.003 0.000 0.248 87 V C 2.300 178.367 176.094 -0.045 0.000 1.051 87 V CA 1.456 63.712 62.300 -0.074 0.000 1.048 87 V CB -0.216 31.579 31.823 -0.045 0.000 0.666 87 V HN 0.372 nan 8.190 nan 0.000 0.456 88 L N -1.205 119.995 121.223 -0.038 0.000 2.179 88 L HA -0.113 4.228 4.340 0.003 0.000 0.208 88 L C 2.433 179.305 176.870 0.005 0.000 1.096 88 L CA 1.003 55.835 54.840 -0.013 0.000 0.779 88 L CB -0.562 41.493 42.059 -0.008 0.000 0.922 88 L HN 0.403 nan 8.230 nan 0.000 0.443 89 c N 0.067 118.667 118.600 0.001 0.000 2.500 89 c HA 0.013 4.584 4.570 0.003 0.000 0.273 89 c C 2.405 176.557 174.090 0.103 0.000 1.428 89 c CA 0.361 56.731 56.329 0.070 0.000 1.766 89 c CB -0.468 42.098 42.510 0.093 0.000 1.817 89 c HN 0.434 nan 8.230 nan 0.000 0.543 90 M N -0.390 119.229 119.600 0.033 0.000 2.382 90 M HA 0.115 4.597 4.480 0.003 0.000 0.247 90 M C 1.718 178.022 176.300 0.007 0.000 1.104 90 M CA 0.553 55.858 55.300 0.007 0.000 1.030 90 M CB -0.451 32.111 32.600 -0.064 0.000 1.424 90 M HN 0.314 nan 8.290 nan 0.000 0.486 91 E N 1.739 121.946 120.200 0.012 0.000 2.076 91 E HA -0.145 4.207 4.350 0.003 0.000 0.190 91 E C 1.736 178.351 176.600 0.024 0.000 0.979 91 E CA 1.379 57.786 56.400 0.012 0.000 0.807 91 E CB 0.120 29.824 29.700 0.008 0.000 0.761 91 E HN 0.609 nan 8.360 nan 0.000 0.454 92 E N -0.481 119.741 120.200 0.035 0.000 2.268 92 E HA -0.112 4.240 4.350 0.003 0.000 0.195 92 E C 0.886 177.514 176.600 0.048 0.000 0.995 92 E CA 0.955 57.379 56.400 0.039 0.000 0.836 92 E CB -0.129 29.597 29.700 0.044 0.000 0.763 92 E HN 0.101 nan 8.360 nan 0.000 0.491 93 N N 0.922 119.662 118.700 0.066 0.000 2.230 93 N HA 0.162 4.903 4.740 0.003 0.000 0.202 93 N C -0.414 175.140 175.510 0.074 0.000 1.119 93 N CA 0.396 53.498 53.050 0.088 0.000 0.851 93 N CB 0.955 39.541 38.487 0.166 0.000 0.990 93 N HN 0.177 nan 8.380 nan 0.000 0.497 94 A N 2.350 125.197 122.820 0.045 0.000 2.491 94 A HA 0.342 4.664 4.320 0.003 0.000 0.261 94 A C -1.824 175.779 177.584 0.031 0.000 1.101 94 A CA -0.663 51.393 52.037 0.032 0.000 0.772 94 A CB -0.219 18.791 19.000 0.017 0.000 1.043 94 A HN 0.022 nan 8.150 nan 0.000 0.501 95 P HA 0.216 nan 4.420 nan 0.000 0.272 95 P C -0.595 176.716 177.300 0.018 0.000 1.240 95 P CA -0.305 62.812 63.100 0.028 0.000 0.791 95 P CB 0.452 32.173 31.700 0.034 0.000 0.978 96 K N 1.936 122.344 120.400 0.014 0.000 2.220 96 K HA 0.146 4.467 4.320 0.003 0.000 0.283 96 K C -0.168 176.438 176.600 0.010 0.000 1.098 96 K CA -0.339 55.954 56.287 0.010 0.000 0.928 96 K CB -0.587 31.918 32.500 0.007 0.000 1.214 96 K HN 0.460 nan 8.250 nan 0.000 0.442 97 N N 2.880 121.586 118.700 0.009 0.000 2.412 97 N HA 0.079 4.821 4.740 0.003 0.000 0.254 97 N C -0.574 174.939 175.510 0.006 0.000 1.232 97 N CA 0.244 53.299 53.050 0.008 0.000 0.880 97 N CB 0.490 38.981 38.487 0.007 0.000 1.076 97 N HN 0.374 nan 8.380 nan 0.000 0.458 98 I N 0.525 121.099 120.570 0.006 0.000 2.571 98 I HA 0.180 4.352 4.170 0.003 0.000 0.289 98 I C -0.653 175.466 176.117 0.004 0.000 1.115 98 I CA -1.253 60.050 61.300 0.005 0.000 1.045 98 I CB 1.896 39.899 38.000 0.004 0.000 1.238 98 I HN 0.744 nan 8.210 nan 0.000 0.424 99 K N 5.130 125.532 120.400 0.003 0.000 4.789 99 K HA -0.201 4.121 4.320 0.003 0.000 0.290 99 K C -0.744 175.858 176.600 0.002 0.000 0.798 99 K CA 0.927 57.215 56.287 0.003 0.000 0.860 99 K CB -1.155 31.346 32.500 0.002 0.000 1.852 99 K HN 0.743 nan 8.250 nan 0.000 0.413 100 E N 0.909 121.110 120.200 0.002 0.000 2.313 100 E HA 0.354 4.706 4.350 0.003 0.000 0.280 100 E C -1.233 175.367 176.600 0.000 0.000 0.898 100 E CA -1.155 55.245 56.400 0.001 0.000 0.803 100 E CB 2.059 31.760 29.700 0.002 0.000 1.286 100 E HN 0.258 nan 8.360 nan 0.000 0.401 101 S N 3.815 119.514 115.700 -0.001 0.000 2.607 101 S HA 0.201 4.672 4.470 0.003 0.000 0.196 101 S C -1.668 172.931 174.600 -0.001 0.000 0.911 101 S CA -0.466 57.733 58.200 -0.000 0.000 1.133 101 S CB 0.562 63.762 63.200 0.001 0.000 1.612 101 S HN 0.514 nan 8.310 nan 0.000 0.437 102 P HA -0.000 nan 4.420 nan 0.000 0.201 102 P C -0.058 177.241 177.300 -0.001 0.000 1.046 102 P CA 1.252 64.350 63.100 -0.004 0.000 0.942 102 P CB 0.246 31.942 31.700 -0.007 0.000 0.733 103 K N -1.833 118.566 120.400 -0.002 0.000 2.560 103 K HA 0.223 4.545 4.320 0.003 0.000 0.276 103 K C -1.117 175.484 176.600 0.001 0.000 1.025 103 K CA -0.425 55.863 56.287 0.001 0.000 0.974 103 K CB 0.544 33.046 32.500 0.003 0.000 1.347 103 K HN -0.220 nan 8.250 nan 0.000 0.447 104 R N 2.596 123.099 120.500 0.004 0.000 2.715 104 R HA 0.024 4.366 4.340 0.003 0.000 0.266 104 R C -2.038 174.267 176.300 0.009 0.000 0.981 104 R CA -1.128 54.976 56.100 0.007 0.000 1.105 104 R CB -0.800 29.507 30.300 0.011 0.000 0.953 104 R HN 0.525 nan 8.270 nan 0.000 0.432 105 P HA -0.009 nan 4.420 nan 0.000 0.265 105 P C -0.380 176.948 177.300 0.046 0.000 1.193 105 P CA 0.108 63.220 63.100 0.020 0.000 0.765 105 P CB 0.409 32.124 31.700 0.025 0.000 0.823 106 E N 1.787 122.027 120.200 0.067 0.000 2.338 106 E HA 0.092 4.444 4.350 0.003 0.000 0.272 106 E C -0.604 176.053 176.600 0.095 0.000 1.029 106 E CA -0.289 56.156 56.400 0.074 0.000 0.872 106 E CB 0.347 30.099 29.700 0.087 0.000 1.015 106 E HN 0.315 nan 8.360 nan 0.000 0.417 107 T N 5.824 120.409 114.554 0.053 0.000 2.738 107 T HA 0.248 4.600 4.350 0.003 0.000 0.293 107 T C -0.221 174.476 174.700 -0.006 0.000 0.913 107 T CA -0.083 62.042 62.100 0.043 0.000 1.103 107 T CB 0.205 69.084 68.868 0.017 0.000 0.880 107 T HN 0.382 nan 8.240 nan 0.000 0.526 108 R N 1.655 122.149 120.500 -0.010 0.000 2.888 108 R HA 0.702 5.044 4.340 0.003 0.000 0.266 108 R C -0.549 175.565 176.300 -0.309 0.000 1.020 108 R CA -0.980 54.980 56.100 -0.233 0.000 0.963 108 R CB 1.745 31.794 30.300 -0.419 0.000 1.197 108 R HN 0.636 nan 8.270 nan 0.000 0.481 109 S N 0.805 116.188 115.700 -0.528 0.000 2.502 109 S HA 0.715 5.186 4.470 0.003 0.000 0.304 109 S C -0.845 173.403 174.600 -0.587 0.000 1.097 109 S CA -0.755 57.222 58.200 -0.372 0.000 1.045 109 S CB 0.775 63.833 63.200 -0.237 0.000 1.019 109 S HN 0.361 nan 8.310 nan 0.000 0.481 110 F N 0.606 120.518 119.950 -0.064 0.000 2.611 110 F HA 0.657 5.186 4.527 0.003 0.000 0.324 110 F C 0.984 176.766 175.800 -0.030 0.000 1.061 110 F CA -0.880 57.098 58.000 -0.038 0.000 0.954 110 F CB 1.547 40.555 39.000 0.013 0.000 1.301 110 F HN 0.740 nan 8.300 nan 0.000 0.482 111 T N -1.870 112.814 114.554 0.217 0.000 2.828 111 T HA 0.258 4.609 4.350 0.003 0.000 0.290 111 T C -2.206 172.627 174.700 0.222 0.000 1.019 111 T CA -1.568 60.627 62.100 0.159 0.000 1.031 111 T CB 1.286 70.235 68.868 0.135 0.000 1.001 111 T HN 0.246 nan 8.240 nan 0.000 0.531 112 P HA -0.132 nan 4.420 nan 0.000 0.215 112 P C 1.763 179.303 177.300 0.400 0.000 1.157 112 P CA 0.839 64.152 63.100 0.355 0.000 0.874 112 P CB 0.061 31.965 31.700 0.341 0.000 0.790 113 E N 0.113 120.473 120.200 0.267 0.000 2.049 113 E HA -0.248 4.103 4.350 0.003 0.000 0.198 113 E C 1.912 178.625 176.600 0.188 0.000 1.007 113 E CA 1.662 58.189 56.400 0.212 0.000 0.809 113 E CB -0.389 29.395 29.700 0.140 0.000 0.749 113 E HN 0.341 nan 8.360 nan 0.000 0.450 114 E N -0.523 119.774 120.200 0.161 0.000 2.051 114 E HA -0.172 4.179 4.350 0.003 0.000 0.192 114 E C 2.000 178.576 176.600 -0.041 0.000 0.991 114 E CA 1.044 57.499 56.400 0.091 0.000 0.799 114 E CB -0.335 29.481 29.700 0.193 0.000 0.748 114 E HN 0.206 nan 8.360 nan 0.000 0.449 115 F N 0.288 120.142 119.950 -0.160 0.000 2.126 115 F HA -0.214 4.315 4.527 0.002 0.000 0.299 115 F C 1.612 177.144 175.800 -0.447 0.000 1.096 115 F CA 1.483 59.235 58.000 -0.414 0.000 1.255 115 F CB -0.091 38.651 39.000 -0.430 0.000 0.997 115 F HN -0.056 nan 8.300 nan 0.000 0.479 116 F N -1.087 118.929 119.950 0.110 0.000 2.710 116 F HA -0.001 4.528 4.527 0.004 0.000 0.298 116 F C 2.640 178.461 175.800 0.035 0.000 1.137 116 F CA 0.827 58.857 58.000 0.051 0.000 1.444 116 F CB -0.643 38.392 39.000 0.059 0.000 1.111 116 F HN -0.018 nan 8.300 nan 0.000 0.580 117 S N 0.598 116.352 115.700 0.089 0.000 2.368 117 S HA -0.123 4.348 4.470 0.003 0.000 0.224 117 S C 2.075 176.655 174.600 -0.033 0.000 1.029 117 S CA 1.160 59.390 58.200 0.050 0.000 0.988 117 S CB -0.304 62.906 63.200 0.015 0.000 0.838 117 S HN 0.354 nan 8.310 nan 0.000 0.462 118 I N 0.347 120.802 120.570 -0.192 0.000 2.394 118 I HA -0.083 4.089 4.170 0.003 0.000 0.251 118 I C 2.075 178.063 176.117 -0.214 0.000 1.136 118 I CA 1.088 62.216 61.300 -0.288 0.000 1.425 118 I CB -0.376 37.300 38.000 -0.541 0.000 1.079 118 I HN 0.346 nan 8.210 nan 0.000 0.425 119 F N 2.034 121.772 119.950 -0.352 0.000 2.075 119 F HA -0.233 4.295 4.527 0.002 0.000 0.297 119 F C 2.188 177.962 175.800 -0.043 0.000 1.113 119 F CA 2.037 59.908 58.000 -0.214 0.000 1.218 119 F CB -0.489 38.454 39.000 -0.095 0.000 0.984 119 F HN 0.037 nan 8.300 nan 0.000 0.472 120 N N -0.167 118.699 118.700 0.277 0.000 2.069 120 N HA -0.208 4.534 4.740 0.003 0.000 0.191 120 N C 1.933 177.477 175.510 0.057 0.000 1.031 120 N CA 1.248 54.407 53.050 0.181 0.000 0.852 120 N CB -0.180 38.427 38.487 0.200 0.000 1.018 120 N HN 0.251 nan 8.380 nan 0.000 0.423 121 R N 0.560 121.085 120.500 0.042 0.000 2.091 121 R HA -0.061 4.281 4.340 0.003 0.000 0.238 121 R C 2.272 178.642 176.300 0.116 0.000 1.136 121 R CA 1.232 57.376 56.100 0.072 0.000 0.959 121 R CB -0.335 29.984 30.300 0.032 0.000 0.856 121 R HN 0.200 nan 8.270 nan 0.000 0.437 122 S N 0.780 116.502 115.700 0.037 0.000 2.382 122 S HA -0.092 4.379 4.470 0.003 0.000 0.228 122 S C 1.930 176.512 174.600 -0.031 0.000 1.027 122 S CA 0.857 59.094 58.200 0.060 0.000 0.991 122 S CB -0.102 63.036 63.200 -0.103 0.000 0.823 122 S HN 0.168 nan 8.310 nan 0.000 0.469 123 I N 2.364 122.851 120.570 -0.138 0.000 2.202 123 I HA -0.127 4.045 4.170 0.003 0.000 0.242 123 I C 1.930 178.097 176.117 0.082 0.000 1.091 123 I CA 1.318 62.569 61.300 -0.082 0.000 1.368 123 I CB -1.367 36.568 38.000 -0.110 0.000 1.058 123 I HN 0.223 nan 8.210 nan 0.000 0.410 124 D N 1.195 121.644 120.400 0.082 0.000 2.097 124 D HA -0.113 4.528 4.640 0.003 0.000 0.195 124 D C 2.174 178.543 176.300 0.114 0.000 0.989 124 D CA 1.539 55.600 54.000 0.102 0.000 0.827 124 D CB -0.091 40.767 40.800 0.096 0.000 0.966 124 D HN 0.285 nan 8.370 nan 0.000 0.456 125 A N 0.021 122.919 122.820 0.129 0.000 2.125 125 A HA -0.140 4.182 4.320 0.003 0.000 0.219 125 A C 1.871 179.502 177.584 0.079 0.000 1.156 125 A CA 0.692 52.784 52.037 0.092 0.000 0.671 125 A CB -0.717 18.328 19.000 0.076 0.000 0.794 125 A HN 0.258 nan 8.150 nan 0.000 0.459 126 F N 0.008 119.934 119.950 -0.039 0.000 2.446 126 F HA 0.137 4.665 4.527 0.002 0.000 0.292 126 F C 1.965 177.798 175.800 0.055 0.000 1.096 126 F CA 1.124 59.099 58.000 -0.042 0.000 1.438 126 F CB -0.001 38.935 39.000 -0.106 0.000 1.107 126 F HN 0.050 nan 8.300 nan 0.000 0.546 127 K N 0.138 120.594 120.400 0.093 0.000 2.057 127 K HA -0.176 4.146 4.320 0.003 0.000 0.207 127 K C 0.991 177.554 176.600 -0.062 0.000 1.049 127 K CA 1.762 58.058 56.287 0.014 0.000 0.931 127 K CB -0.449 32.100 32.500 0.082 0.000 0.714 127 K HN 0.394 nan 8.250 nan 0.000 0.440 128 D N -0.638 119.751 120.400 -0.019 0.000 2.358 128 D HA -0.060 4.582 4.640 0.003 0.000 0.224 128 D C 1.095 177.362 176.300 -0.054 0.000 1.123 128 D CA -0.174 53.805 54.000 -0.036 0.000 0.833 128 D CB -0.234 40.563 40.800 -0.004 0.000 0.946 128 D HN 0.077 nan 8.370 nan 0.000 0.505 129 F N 1.261 121.064 119.950 -0.245 0.000 2.270 129 F HA 0.214 4.742 4.527 0.002 0.000 0.295 129 F C 0.839 176.481 175.800 -0.263 0.000 1.087 129 F CA 0.211 58.053 58.000 -0.263 0.000 1.365 129 F CB -0.008 38.785 39.000 -0.345 0.000 1.056 129 F HN -0.178 nan 8.300 nan 0.000 0.506 130 M N 1.520 120.963 119.600 -0.262 0.000 2.228 130 M HA 0.170 4.652 4.480 0.003 0.000 0.351 130 M C 0.507 176.664 176.300 -0.238 0.000 1.233 130 M CA -0.196 54.942 55.300 -0.270 0.000 1.129 130 M CB 0.452 32.925 32.600 -0.211 0.000 1.604 130 M HN -0.104 nan 8.290 nan 0.000 0.457 131 V N 1.630 121.402 119.914 -0.236 0.000 6.016 131 V HA -0.186 3.936 4.120 0.003 0.000 0.265 131 V C 0.112 176.093 176.094 -0.190 0.000 0.621 131 V CA 1.023 63.213 62.300 -0.182 0.000 0.592 131 V CB -2.290 29.460 31.823 -0.122 0.000 0.298 131 V HN 1.116 nan 8.190 nan 0.000 0.615 132 A N 1.923 124.590 122.820 -0.255 0.000 2.574 132 A HA 0.869 5.191 4.320 0.003 0.000 0.297 132 A C 0.046 177.478 177.584 -0.253 0.000 1.062 132 A CA 0.060 51.961 52.037 -0.226 0.000 0.686 132 A CB 1.855 20.712 19.000 -0.238 0.000 1.285 132 A HN 1.635 nan 8.150 nan 0.000 0.403 133 S N 0.434 116.024 115.700 -0.183 0.000 2.474 133 S HA 0.462 4.933 4.470 0.003 0.000 0.276 133 S C -0.770 173.700 174.600 -0.217 0.000 1.227 133 S CA -0.039 58.054 58.200 -0.178 0.000 1.050 133 S CB 0.364 63.496 63.200 -0.112 0.000 0.939 133 S HN 0.445 nan 8.310 nan 0.000 0.490 134 D N 2.198 122.413 120.400 -0.308 0.000 2.980 134 D HA 0.177 4.818 4.640 0.003 0.000 0.333 134 D C 1.199 177.220 176.300 -0.465 0.000 1.356 134 D CA -0.178 53.536 54.000 -0.476 0.000 0.847 134 D CB 0.691 41.090 40.800 -0.669 0.000 1.122 134 D HN 0.758 nan 8.370 nan 0.000 0.475 135 T N -2.998 111.422 114.554 -0.225 0.000 3.067 135 T HA -0.006 4.345 4.350 0.003 0.000 0.257 135 T C 1.075 175.757 174.700 -0.030 0.000 1.105 135 T CA -0.321 61.709 62.100 -0.117 0.000 1.104 135 T CB -0.117 68.708 68.868 -0.071 0.000 0.925 135 T HN 0.084 nan 8.240 nan 0.000 0.498 136 S N 3.208 118.911 115.700 0.005 0.000 2.568 136 S HA 0.281 4.753 4.470 0.003 0.000 0.282 136 S C -0.111 174.617 174.600 0.214 0.000 1.338 136 S CA -0.839 57.449 58.200 0.146 0.000 1.045 136 S CB 0.335 63.643 63.200 0.181 0.000 0.873 136 S HN 0.682 nan 8.310 nan 0.000 0.516 137 D N -0.287 120.245 120.400 0.220 0.000 2.354 137 D HA 0.174 4.815 4.640 0.003 0.000 0.247 137 D C -0.436 175.957 176.300 0.154 0.000 1.138 137 D CA -1.223 52.868 54.000 0.153 0.000 0.958 137 D CB 0.411 41.244 40.800 0.055 0.000 1.144 137 D HN 0.492 nan 8.370 nan 0.000 0.458 138 c N 1.604 120.231 118.600 0.046 0.000 2.447 138 c HA 0.378 4.949 4.570 0.003 0.000 0.402 138 c C -0.073 173.980 174.090 -0.061 0.000 1.356 138 c CA -0.720 55.599 56.329 -0.015 0.000 1.712 138 c CB -1.620 40.848 42.510 -0.070 0.000 2.540 138 c HN 0.281 nan 8.230 nan 0.000 0.593 139 V N 1.819 121.642 119.914 -0.151 0.000 2.398 139 V HA 0.202 4.323 4.120 0.003 0.000 0.286 139 V C 1.112 177.037 176.094 -0.283 0.000 1.026 139 V CA -0.169 61.943 62.300 -0.314 0.000 0.868 139 V CB 1.691 33.117 31.823 -0.662 0.000 0.982 139 V HN 0.588 nan 8.190 nan 0.000 0.443 140 L N 2.953 124.086 121.223 -0.150 0.000 2.131 140 L HA -0.121 4.221 4.340 0.003 0.000 0.210 140 L C 2.563 179.305 176.870 -0.214 0.000 1.092 140 L CA 1.680 56.475 54.840 -0.075 0.000 0.759 140 L CB -0.205 41.849 42.059 -0.009 0.000 0.903 140 L HN 0.876 nan 8.230 nan 0.000 0.435 141 S N -0.689 114.838 115.700 -0.288 0.000 2.441 141 S HA -0.210 4.262 4.470 0.003 0.000 0.242 141 S C 1.066 175.368 174.600 -0.496 0.000 1.018 141 S CA 1.000 58.938 58.200 -0.437 0.000 0.988 141 S CB -0.476 62.679 63.200 -0.075 0.000 0.778 141 S HN 0.476 nan 8.310 nan 0.000 0.498 142 H N 1.250 120.036 119.070 -0.474 0.000 2.638 142 H HA 0.243 4.800 4.556 0.003 0.000 0.232 142 H C 1.114 176.413 175.328 -0.048 0.000 1.756 142 H CA -0.133 55.671 56.048 -0.407 0.000 1.234 142 H CB -1.278 27.964 29.762 -0.867 0.000 1.616 142 H HN 0.728 nan 8.280 nan 0.000 0.510 143 H N -1.907 117.336 119.070 0.288 0.000 2.539 143 H HA 0.026 4.583 4.556 0.003 0.000 0.267 143 H C 0.190 175.705 175.328 0.313 0.000 0.982 143 H CA -0.006 56.210 56.048 0.281 0.000 1.146 143 H CB 0.183 30.067 29.762 0.205 0.000 1.382 143 H HN 0.340 nan 8.280 nan 0.000 0.577 144 H N 1.341 120.634 119.070 0.372 0.000 2.682 144 H HA 0.049 4.607 4.556 0.003 0.000 0.293 144 H C -0.223 175.287 175.328 0.304 0.000 1.080 144 H CA 0.343 56.544 56.048 0.255 0.000 1.189 144 H CB -0.980 28.891 29.762 0.182 0.000 1.311 144 H HN 0.417 nan 8.280 nan 0.000 0.599 145 H N 1.301 120.565 119.070 0.325 0.000 4.135 145 H HA -0.186 4.371 4.556 0.003 0.000 0.298 145 H C -0.680 174.844 175.328 0.326 0.000 0.730 145 H CA 0.898 57.110 56.048 0.273 0.000 0.850 145 H CB -0.685 29.180 29.762 0.171 0.000 1.269 145 H HN 0.769 nan 8.280 nan 0.000 0.324 146 H N 0.000 119.118 119.070 0.079 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.132 56.048 0.140 0.000 1.023 146 H CB 0.000 29.853 29.762 0.152 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496