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 1tlg_1_B DATA FIRST_RESID 2 DATA SEQUENCE DYEILFSDET MNYADAGTYc QSRGMALVSS AMRDSTMVKA ILAFTEVKGH DATA SEQUENCE DYWVGADNLQ DGAYNFLWND GVSLPTDSDL WSPNEPSNPQ SWQLcVQIWS DATA SEQUENCE KYNLLDDVGc GGARRVIcEK ELD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.046 176.300 -0.423 0.000 2.045 2 D CA 0.000 53.886 54.000 -0.189 0.000 0.868 2 D CB 0.000 40.725 40.800 -0.124 0.000 0.688 3 Y N -0.204 120.067 120.300 -0.048 0.000 2.655 3 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 3 Y C -0.192 175.674 175.900 -0.056 0.000 1.154 3 Y CA -0.872 57.192 58.100 -0.059 0.000 1.055 3 Y CB 1.772 40.184 38.460 -0.080 0.000 1.295 3 Y HN 0.039 nan 8.280 nan 0.000 0.465 4 E N 2.053 122.332 120.200 0.132 0.000 2.151 4 E HA 0.526 4.876 4.350 0.000 0.000 0.275 4 E C -1.273 175.330 176.600 0.005 0.000 0.936 4 E CA -0.530 55.898 56.400 0.046 0.000 0.777 4 E CB 1.352 31.061 29.700 0.016 0.000 1.108 4 E HN 0.252 nan 8.360 nan 0.000 0.401 5 I N 3.995 124.524 120.570 -0.068 0.000 2.466 5 I HA 0.287 4.457 4.170 0.000 0.000 0.289 5 I C -0.804 175.160 176.117 -0.255 0.000 1.026 5 I CA -0.799 60.367 61.300 -0.224 0.000 1.078 5 I CB 1.383 39.183 38.000 -0.334 0.000 1.249 5 I HN 0.423 nan 8.210 nan 0.000 0.429 6 L N 7.282 128.333 121.223 -0.287 0.000 2.325 6 L HA 0.625 4.965 4.340 0.000 0.000 0.281 6 L C -1.526 175.193 176.870 -0.252 0.000 1.004 6 L CA 0.044 54.788 54.840 -0.162 0.000 0.823 6 L CB 1.180 43.229 42.059 -0.017 0.000 1.236 6 L HN 0.231 nan 8.230 nan 0.000 0.415 7 F N 3.246 123.166 119.950 -0.051 0.000 2.436 7 F HA 0.622 5.149 4.527 0.001 0.000 0.340 7 F C 0.494 176.377 175.800 0.138 0.000 1.113 7 F CA -0.326 57.679 58.000 0.007 0.000 1.022 7 F CB 2.081 40.960 39.000 -0.202 0.000 1.128 7 F HN 0.501 nan 8.300 nan 0.000 0.466 8 S N 1.790 117.698 115.700 0.346 0.000 2.502 8 S HA 0.279 4.749 4.470 0.000 0.000 0.304 8 S C 0.250 174.934 174.600 0.140 0.000 1.097 8 S CA -0.770 57.550 58.200 0.199 0.000 1.045 8 S CB 0.921 64.127 63.200 0.011 0.000 1.019 8 S HN 0.625 nan 8.310 nan 0.000 0.481 9 D N 2.043 122.504 120.400 0.101 0.000 2.348 9 D HA 0.026 4.666 4.640 0.000 0.000 0.216 9 D C 0.450 176.702 176.300 -0.080 0.000 0.970 9 D CA 0.618 54.617 54.000 -0.000 0.000 0.889 9 D CB 0.186 40.994 40.800 0.014 0.000 0.912 9 D HN 0.623 nan 8.370 nan 0.000 0.524 10 E N 0.921 121.079 120.200 -0.070 0.000 2.360 10 E HA 0.090 4.440 4.350 0.000 0.000 0.269 10 E C -0.386 176.138 176.600 -0.127 0.000 1.022 10 E CA -0.203 56.141 56.400 -0.093 0.000 0.887 10 E CB 0.623 30.277 29.700 -0.076 0.000 0.990 10 E HN -0.033 nan 8.360 nan 0.000 0.426 11 T N 2.508 117.004 114.554 -0.097 0.000 2.902 11 T HA 0.696 5.046 4.350 0.000 0.000 0.283 11 T C 0.319 175.015 174.700 -0.006 0.000 1.009 11 T CA -0.906 61.151 62.100 -0.071 0.000 1.051 11 T CB 0.623 69.442 68.868 -0.082 0.000 0.999 11 T HN 0.559 nan 8.240 nan 0.000 0.474 12 M N 0.419 120.068 119.600 0.082 0.000 2.773 12 M HA 0.512 4.992 4.480 0.000 0.000 0.270 12 M C -1.207 175.284 176.300 0.317 0.000 1.238 12 M CA -1.263 54.114 55.300 0.130 0.000 0.832 12 M CB 1.499 34.132 32.600 0.055 0.000 1.672 12 M HN 0.623 nan 8.290 nan 0.000 0.480 13 N N 0.641 119.484 118.700 0.238 0.000 2.294 13 N HA 0.064 4.804 4.740 0.000 0.000 0.248 13 N C 0.308 175.840 175.510 0.035 0.000 1.300 13 N CA -0.034 53.196 53.050 0.299 0.000 0.925 13 N CB 0.102 38.686 38.487 0.160 0.000 1.188 13 N HN 0.822 nan 8.380 nan 0.000 0.512 14 Y N -0.712 119.292 120.300 -0.494 0.000 2.200 14 Y HA -0.048 4.503 4.550 0.000 0.000 0.290 14 Y C 2.376 177.987 175.900 -0.481 0.000 1.137 14 Y CA 2.268 59.720 58.100 -1.079 0.000 1.163 14 Y CB -0.695 36.962 38.460 -1.337 0.000 0.988 14 Y HN 0.642 nan 8.280 nan 0.000 0.518 15 A N 0.115 122.785 122.820 -0.250 0.000 1.877 15 A HA -0.183 4.137 4.320 0.000 0.000 0.216 15 A C 1.919 179.396 177.584 -0.177 0.000 1.186 15 A CA 2.011 53.929 52.037 -0.200 0.000 0.620 15 A CB -0.831 18.129 19.000 -0.066 0.000 0.822 15 A HN 0.514 nan 8.150 nan 0.000 0.443 16 D N 0.059 120.396 120.400 -0.104 0.000 2.178 16 D HA -0.003 4.637 4.640 0.000 0.000 0.202 16 D C 2.198 178.481 176.300 -0.029 0.000 0.974 16 D CA 1.319 55.298 54.000 -0.036 0.000 0.841 16 D CB -0.431 40.376 40.800 0.011 0.000 0.953 16 D HN 0.422 nan 8.370 nan 0.000 0.478 17 A N 0.988 123.741 122.820 -0.112 0.000 1.883 17 A HA -0.070 4.251 4.320 0.000 0.000 0.217 17 A C 2.401 179.947 177.584 -0.064 0.000 1.186 17 A CA 2.205 54.198 52.037 -0.074 0.000 0.624 17 A CB -1.182 17.739 19.000 -0.132 0.000 0.822 17 A HN 0.303 nan 8.150 nan 0.000 0.444 18 G N -0.491 108.158 108.800 -0.251 0.000 2.446 18 G HA2 -0.261 3.700 3.960 0.000 0.000 0.217 18 G HA3 -0.261 3.700 3.960 0.000 0.000 0.217 18 G C 1.795 176.653 174.900 -0.070 0.000 1.168 18 G CA 2.318 47.296 45.100 -0.203 0.000 0.771 18 G HN 0.747 nan 8.290 nan 0.000 0.551 19 T N -2.090 112.433 114.554 -0.051 0.000 2.867 19 T HA -0.184 4.166 4.350 0.000 0.000 0.268 19 T C 2.107 176.824 174.700 0.029 0.000 1.057 19 T CA 1.424 63.516 62.100 -0.014 0.000 1.136 19 T CB -0.463 68.398 68.868 -0.013 0.000 0.874 19 T HN 0.357 nan 8.240 nan 0.000 0.466 20 Y N 1.396 121.667 120.300 -0.048 0.000 2.097 20 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 20 Y C 2.637 178.524 175.900 -0.022 0.000 1.152 20 Y CA 1.206 59.292 58.100 -0.022 0.000 1.136 20 Y CB -0.918 37.540 38.460 -0.003 0.000 0.975 20 Y HN 0.329 nan 8.280 nan 0.000 0.498 21 c N 0.645 119.303 118.600 0.097 0.000 2.432 21 c HA -0.191 4.379 4.570 0.000 0.000 0.277 21 c C 2.657 176.696 174.090 -0.085 0.000 1.249 21 c CA 1.103 57.426 56.329 -0.009 0.000 1.725 21 c CB -1.096 41.451 42.510 0.061 0.000 2.028 21 c HN 0.611 nan 8.230 nan 0.000 0.477 22 Q N 1.305 121.072 119.800 -0.055 0.000 2.096 22 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 22 Q C 2.463 178.418 176.000 -0.076 0.000 0.982 22 Q CA 2.222 57.992 55.803 -0.055 0.000 0.850 22 Q CB -0.858 27.856 28.738 -0.041 0.000 0.901 22 Q HN 0.853 nan 8.270 nan 0.000 0.422 23 S N -0.183 115.455 115.700 -0.102 0.000 2.474 23 S HA -0.063 4.407 4.470 0.000 0.000 0.235 23 S C 1.633 176.154 174.600 -0.132 0.000 0.997 23 S CA 0.613 58.749 58.200 -0.107 0.000 0.949 23 S CB -0.054 63.081 63.200 -0.110 0.000 0.766 23 S HN 0.239 nan 8.310 nan 0.000 0.517 24 R N 0.380 120.777 120.500 -0.173 0.000 2.359 24 R HA 0.321 4.662 4.340 0.000 0.000 0.231 24 R C 1.303 177.544 176.300 -0.098 0.000 0.913 24 R CA 0.437 56.441 56.100 -0.160 0.000 1.075 24 R CB 0.042 30.202 30.300 -0.233 0.000 1.087 24 R HN 0.554 nan 8.270 nan 0.000 0.515 25 G N 0.960 109.714 108.800 -0.076 0.000 2.147 25 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 25 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 25 G C 0.067 174.942 174.900 -0.042 0.000 1.005 25 G CA 0.554 45.623 45.100 -0.051 0.000 0.713 25 G HN 0.213 nan 8.290 nan 0.000 0.515 26 M N -0.893 118.679 119.600 -0.048 0.000 2.777 26 M HA 0.823 5.303 4.480 0.000 0.000 0.288 26 M C 0.129 176.419 176.300 -0.018 0.000 1.181 26 M CA -0.406 54.877 55.300 -0.029 0.000 0.758 26 M CB 1.997 34.577 32.600 -0.033 0.000 1.757 26 M HN 0.656 nan 8.290 nan 0.000 0.453 27 A N 0.666 123.484 122.820 -0.003 0.000 2.469 27 A HA 0.771 5.091 4.320 0.000 0.000 0.299 27 A C -1.405 176.188 177.584 0.015 0.000 1.098 27 A CA -0.682 51.358 52.037 0.007 0.000 0.737 27 A CB 1.251 20.262 19.000 0.019 0.000 1.312 27 A HN 0.637 nan 8.150 nan 0.000 0.414 28 L N 1.268 122.505 121.223 0.024 0.000 2.540 28 L HA 0.131 4.472 4.340 0.000 0.000 0.276 28 L C 0.791 177.699 176.870 0.063 0.000 1.212 28 L CA 0.612 55.483 54.840 0.052 0.000 0.893 28 L CB 0.612 42.690 42.059 0.033 0.000 1.138 28 L HN 0.593 nan 8.230 nan 0.000 0.491 29 V N 5.772 125.706 119.914 0.033 0.000 2.681 29 V HA 0.109 4.229 4.120 0.000 0.000 0.306 29 V C 0.933 177.033 176.094 0.011 0.000 1.077 29 V CA 1.440 63.712 62.300 -0.048 0.000 1.224 29 V CB 0.529 32.281 31.823 -0.117 0.000 0.879 29 V HN 1.191 nan 8.190 nan 0.000 0.494 30 S N 2.862 118.458 115.700 -0.174 0.000 5.084 30 S HA -0.014 4.456 4.470 0.000 0.000 0.156 30 S C 1.737 175.896 174.600 -0.734 0.000 1.073 30 S CA 0.435 58.408 58.200 -0.378 0.000 1.336 30 S CB -0.069 63.156 63.200 0.042 0.000 1.919 30 S HN 1.179 nan 8.310 nan 0.000 0.624 31 S N 2.999 118.465 115.700 -0.390 0.000 2.419 31 S HA 0.156 4.627 4.470 0.000 0.000 0.233 31 S C 2.035 176.432 174.600 -0.338 0.000 1.016 31 S CA 1.030 59.048 58.200 -0.304 0.000 0.974 31 S CB -0.917 62.272 63.200 -0.018 0.000 0.786 31 S HN 1.010 nan 8.310 nan 0.000 0.492 32 A N 2.046 124.521 122.820 -0.576 0.000 1.972 32 A HA 0.077 4.398 4.320 0.000 0.000 0.219 32 A C 2.262 179.544 177.584 -0.503 0.000 1.169 32 A CA 1.566 53.085 52.037 -0.864 0.000 0.635 32 A CB -0.616 17.723 19.000 -1.102 0.000 0.810 32 A HN 0.519 nan 8.150 nan 0.000 0.446 33 M N -0.546 118.741 119.600 -0.523 0.000 2.394 33 M HA -0.011 4.469 4.480 0.000 0.000 0.264 33 M C 1.766 177.853 176.300 -0.354 0.000 1.073 33 M CA 1.086 56.135 55.300 -0.418 0.000 1.111 33 M CB -0.991 31.328 32.600 -0.467 0.000 1.401 33 M HN 0.403 nan 8.290 nan 0.000 0.448 34 R N -0.093 120.148 120.500 -0.431 0.000 2.297 34 R HA 0.041 4.381 4.340 0.000 0.000 0.197 34 R C 0.336 176.555 176.300 -0.135 0.000 0.943 34 R CA 0.018 55.965 56.100 -0.254 0.000 1.038 34 R CB 0.052 30.176 30.300 -0.293 0.000 0.957 34 R HN 0.220 nan 8.270 nan 0.000 0.484 35 D N 1.032 121.353 120.400 -0.132 0.000 2.339 35 D HA -0.005 4.636 4.640 0.000 0.000 0.241 35 D C 1.097 177.369 176.300 -0.046 0.000 1.183 35 D CA -0.009 53.963 54.000 -0.047 0.000 0.859 35 D CB 1.406 42.217 40.800 0.019 0.000 1.067 35 D HN 0.038 nan 8.370 nan 0.000 0.484 36 S N 2.702 118.388 115.700 -0.022 0.000 2.374 36 S HA -0.236 4.234 4.470 0.000 0.000 0.227 36 S C 1.606 176.200 174.600 -0.010 0.000 1.037 36 S CA 1.780 59.971 58.200 -0.015 0.000 1.024 36 S CB -0.446 62.752 63.200 -0.003 0.000 0.861 36 S HN 0.526 nan 8.310 nan 0.000 0.456 37 T N 2.456 117.010 114.554 0.000 0.000 2.770 37 T HA 0.123 4.473 4.350 0.000 0.000 0.263 37 T C 1.997 176.696 174.700 -0.002 0.000 1.039 37 T CA 1.386 63.490 62.100 0.006 0.000 1.142 37 T CB -0.321 68.558 68.868 0.019 0.000 0.868 37 T HN 0.232 nan 8.240 nan 0.000 0.435 38 M N 1.038 120.631 119.600 -0.011 0.000 2.080 38 M HA -0.050 4.431 4.480 0.000 0.000 0.260 38 M C 2.585 178.839 176.300 -0.077 0.000 1.068 38 M CA 1.104 56.374 55.300 -0.051 0.000 1.109 38 M CB -1.404 31.116 32.600 -0.133 0.000 1.342 38 M HN 0.153 nan 8.290 nan 0.000 0.405 39 V N 0.202 120.064 119.914 -0.087 0.000 2.407 39 V HA -0.290 3.830 4.120 0.000 0.000 0.248 39 V C 2.437 178.517 176.094 -0.024 0.000 1.055 39 V CA 2.074 64.329 62.300 -0.075 0.000 1.049 39 V CB -0.456 31.320 31.823 -0.080 0.000 0.662 39 V HN 0.473 nan 8.190 nan 0.000 0.455 40 K N -0.318 120.075 120.400 -0.011 0.000 2.057 40 K HA -0.144 4.176 4.320 0.000 0.000 0.207 40 K C 2.144 178.759 176.600 0.025 0.000 1.049 40 K CA 1.664 57.955 56.287 0.007 0.000 0.931 40 K CB -0.437 32.067 32.500 0.007 0.000 0.714 40 K HN 0.550 nan 8.250 nan 0.000 0.440 41 A N 1.051 123.888 122.820 0.028 0.000 1.898 41 A HA -0.121 4.199 4.320 0.000 0.000 0.216 41 A C 2.074 179.720 177.584 0.104 0.000 1.181 41 A CA 1.424 53.495 52.037 0.058 0.000 0.620 41 A CB -0.559 18.474 19.000 0.054 0.000 0.819 41 A HN 0.327 nan 8.150 nan 0.000 0.442 42 I N -0.339 120.284 120.570 0.089 0.000 2.142 42 I HA -0.268 3.902 4.170 0.000 0.000 0.240 42 I C 2.306 178.517 176.117 0.158 0.000 1.078 42 I CA 1.284 62.691 61.300 0.178 0.000 1.343 42 I CB -0.366 37.655 38.000 0.035 0.000 1.046 42 I HN 0.271 nan 8.210 nan 0.000 0.405 43 L N 0.397 121.666 121.223 0.076 0.000 2.201 43 L HA -0.143 4.197 4.340 0.000 0.000 0.212 43 L C 2.780 179.678 176.870 0.047 0.000 1.105 43 L CA 0.895 55.768 54.840 0.054 0.000 0.775 43 L CB -0.644 41.436 42.059 0.034 0.000 0.913 43 L HN 0.242 nan 8.230 nan 0.000 0.440 44 A N -0.090 122.762 122.820 0.054 0.000 1.930 44 A HA -0.245 4.075 4.320 0.000 0.000 0.217 44 A C 2.139 179.733 177.584 0.016 0.000 1.175 44 A CA 1.287 53.342 52.037 0.030 0.000 0.627 44 A CB -0.677 18.343 19.000 0.034 0.000 0.815 44 A HN 0.376 nan 8.150 nan 0.000 0.443 45 F N 1.869 121.733 119.950 -0.143 0.000 2.075 45 F HA -0.195 4.333 4.527 0.001 0.000 0.297 45 F C 2.813 178.450 175.800 -0.272 0.000 1.113 45 F CA 2.537 60.364 58.000 -0.289 0.000 1.218 45 F CB -0.590 38.052 39.000 -0.598 0.000 0.984 45 F HN 0.339 nan 8.300 nan 0.000 0.472 46 T N -2.204 112.366 114.554 0.027 0.000 2.833 46 T HA -0.205 4.145 4.350 0.000 0.000 0.269 46 T C 1.928 176.626 174.700 -0.003 0.000 1.054 46 T CA 1.264 63.351 62.100 -0.021 0.000 1.135 46 T CB -0.616 68.204 68.868 -0.080 0.000 0.869 46 T HN 0.391 nan 8.240 nan 0.000 0.466 47 E N 1.166 121.350 120.200 -0.027 0.000 2.058 47 E HA -0.122 4.229 4.350 0.000 0.000 0.194 47 E C 2.281 178.833 176.600 -0.080 0.000 0.997 47 E CA 1.290 57.666 56.400 -0.040 0.000 0.801 47 E CB -0.399 29.280 29.700 -0.034 0.000 0.746 47 E HN 0.476 nan 8.360 nan 0.000 0.450 48 V N 1.937 121.772 119.914 -0.132 0.000 2.295 48 V HA -0.233 3.887 4.120 0.000 0.000 0.246 48 V C 2.538 178.539 176.094 -0.157 0.000 1.049 48 V CA 1.891 64.090 62.300 -0.169 0.000 1.024 48 V CB -0.434 31.239 31.823 -0.249 0.000 0.648 48 V HN 0.172 nan 8.190 nan 0.000 0.447 49 K N 0.110 120.413 120.400 -0.161 0.000 2.209 49 K HA -0.038 4.282 4.320 0.000 0.000 0.204 49 K C 1.650 178.248 176.600 -0.004 0.000 1.048 49 K CA 0.983 57.258 56.287 -0.020 0.000 0.940 49 K CB -0.835 31.738 32.500 0.120 0.000 0.729 49 K HN 0.651 nan 8.250 nan 0.000 0.451 50 G N 2.647 111.418 108.800 -0.048 0.000 2.283 50 G HA2 -0.244 3.716 3.960 0.000 0.000 0.280 50 G HA3 -0.244 3.716 3.960 0.000 0.000 0.280 50 G C -0.135 174.564 174.900 -0.336 0.000 1.029 50 G CA 0.608 45.606 45.100 -0.171 0.000 0.840 50 G HN 0.391 nan 8.290 nan 0.000 0.505 51 H N -0.472 118.671 119.070 0.122 0.000 2.797 51 H HA 0.391 4.947 4.556 0.000 0.000 0.362 51 H C -0.529 174.866 175.328 0.111 0.000 1.183 51 H CA -0.820 55.256 56.048 0.047 0.000 1.197 51 H CB 1.577 31.280 29.762 -0.098 0.000 1.835 51 H HN 0.178 nan 8.280 nan 0.000 0.567 52 D N 1.199 121.686 120.400 0.145 0.000 2.304 52 D HA 0.168 4.808 4.640 0.000 0.000 0.250 52 D C -0.472 175.776 176.300 -0.085 0.000 1.107 52 D CA 0.454 54.509 54.000 0.091 0.000 0.885 52 D CB 0.567 41.357 40.800 -0.017 0.000 1.192 52 D HN 0.253 nan 8.370 nan 0.000 0.436 53 Y N -0.024 120.282 120.300 0.010 0.000 2.462 53 Y HA 0.327 4.877 4.550 0.000 0.000 0.346 53 Y C -0.057 175.858 175.900 0.026 0.000 0.976 53 Y CA -1.081 57.038 58.100 0.030 0.000 1.044 53 Y CB 1.083 39.645 38.460 0.169 0.000 1.230 53 Y HN 0.346 nan 8.280 nan 0.000 0.455 54 W N 2.736 124.203 121.300 0.278 0.000 2.184 54 W HA 0.540 5.201 4.660 0.001 0.000 0.338 54 W C -0.216 176.454 176.519 0.252 0.000 1.257 54 W CA -0.441 57.056 57.345 0.254 0.000 1.243 54 W CB 0.906 30.514 29.460 0.246 0.000 1.122 54 W HN 0.348 nan 8.180 nan 0.000 0.585 55 V N -0.303 119.968 119.914 0.595 0.000 3.102 55 V HA 0.827 4.948 4.120 0.000 0.000 0.312 55 V C 0.061 176.438 176.094 0.472 0.000 1.135 55 V CA -1.220 61.342 62.300 0.437 0.000 1.022 55 V CB 1.393 33.451 31.823 0.391 0.000 1.056 55 V HN 0.717 nan 8.190 nan 0.000 0.436 56 G N 0.777 109.845 108.800 0.446 0.000 3.343 56 G HA2 0.673 4.634 3.960 0.000 0.000 0.264 56 G HA3 0.673 4.634 3.960 0.000 0.000 0.264 56 G C -0.030 175.132 174.900 0.437 0.000 0.884 56 G CA 0.383 45.730 45.100 0.412 0.000 1.916 56 G HN 1.574 nan 8.290 nan 0.000 0.618 57 A N 1.617 124.592 122.820 0.259 0.000 2.515 57 A HA 0.851 5.171 4.320 0.000 0.000 0.298 57 A C -0.887 176.711 177.584 0.023 0.000 1.059 57 A CA -0.582 51.434 52.037 -0.035 0.000 0.698 57 A CB 2.039 20.628 19.000 -0.685 0.000 1.289 57 A HN 0.635 nan 8.150 nan 0.000 0.404 58 D N -0.668 119.791 120.400 0.099 0.000 2.725 58 D HA 0.331 4.971 4.640 0.000 0.000 0.292 58 D C -0.313 176.061 176.300 0.124 0.000 1.288 58 D CA -0.285 53.781 54.000 0.111 0.000 0.784 58 D CB 0.509 41.239 40.800 -0.118 0.000 1.308 58 D HN 0.292 nan 8.370 nan 0.000 0.429 59 N N 0.102 118.781 118.700 -0.035 0.000 2.214 59 N HA 0.083 4.823 4.740 0.000 0.000 0.214 59 N C 0.984 176.432 175.510 -0.102 0.000 1.132 59 N CA -0.262 52.651 53.050 -0.227 0.000 0.856 59 N CB -0.227 37.955 38.487 -0.508 0.000 1.020 59 N HN 0.552 nan 8.380 nan 0.000 0.509 60 L N -0.015 121.186 121.223 -0.037 0.000 2.081 60 L HA -0.213 4.127 4.340 0.000 0.000 0.212 60 L C 2.691 179.555 176.870 -0.011 0.000 1.080 60 L CA 1.690 56.523 54.840 -0.013 0.000 0.754 60 L CB -0.409 41.661 42.059 0.019 0.000 0.893 60 L HN 0.369 nan 8.230 nan 0.000 0.433 61 Q N -0.115 119.681 119.800 -0.006 0.000 2.008 61 Q HA -0.158 4.183 4.340 0.000 0.000 0.196 61 Q C 1.121 177.111 176.000 -0.017 0.000 0.973 61 Q CA 1.536 57.339 55.803 -0.001 0.000 0.826 61 Q CB 0.296 29.043 28.738 0.015 0.000 0.894 61 Q HN 0.441 nan 8.270 nan 0.000 0.439 62 D N -0.651 119.730 120.400 -0.032 0.000 2.369 62 D HA 0.204 4.845 4.640 0.000 0.000 0.211 62 D C 0.657 176.916 176.300 -0.068 0.000 1.077 62 D CA 0.864 54.840 54.000 -0.040 0.000 0.842 62 D CB 0.809 41.591 40.800 -0.030 0.000 0.947 62 D HN 0.451 nan 8.370 nan 0.000 0.509 63 G N 1.354 110.098 108.800 -0.093 0.000 2.750 63 G HA2 0.061 4.021 3.960 0.000 0.000 0.228 63 G HA3 0.061 4.021 3.960 0.000 0.000 0.228 63 G C 0.646 175.441 174.900 -0.175 0.000 1.367 63 G CA 0.197 45.228 45.100 -0.115 0.000 0.871 63 G HN 0.882 nan 8.290 nan 0.000 0.560 64 A N -2.075 120.643 122.820 -0.169 0.000 5.476 64 A HA -0.170 4.151 4.320 0.000 0.000 0.327 64 A C 0.902 178.336 177.584 -0.250 0.000 1.778 64 A CA 2.742 54.635 52.037 -0.241 0.000 0.721 64 A CB -1.290 17.576 19.000 -0.223 0.000 1.388 64 A HN 2.293 nan 8.150 nan 0.000 0.397 65 Y N 1.487 121.616 120.300 -0.285 0.000 2.801 65 Y HA 0.288 4.838 4.550 0.001 0.000 0.318 65 Y C 0.623 176.362 175.900 -0.269 0.000 1.073 65 Y CA -0.771 57.123 58.100 -0.344 0.000 1.360 65 Y CB -0.381 38.061 38.460 -0.029 0.000 1.220 65 Y HN 0.400 nan 8.280 nan 0.000 0.536 66 N N 1.260 119.834 118.700 -0.210 0.000 3.298 66 N HA 0.075 4.816 4.740 0.000 0.000 0.292 66 N C -0.867 174.563 175.510 -0.134 0.000 1.271 66 N CA 0.009 53.007 53.050 -0.087 0.000 1.184 66 N CB -0.279 38.170 38.487 -0.063 0.000 1.452 66 N HN 0.059 nan 8.380 nan 0.000 0.534 67 F N 0.813 120.811 119.950 0.080 0.000 2.495 67 F HA 0.240 4.767 4.527 0.001 0.000 0.365 67 F C 0.917 176.695 175.800 -0.036 0.000 1.090 67 F CA -0.165 57.849 58.000 0.024 0.000 1.235 67 F CB 0.706 39.743 39.000 0.062 0.000 1.119 67 F HN 0.005 nan 8.300 nan 0.000 0.562 68 L N 2.956 124.244 121.223 0.108 0.000 2.365 68 L HA 0.399 4.740 4.340 0.000 0.000 0.273 68 L C -0.772 176.131 176.870 0.055 0.000 1.000 68 L CA -0.915 53.973 54.840 0.080 0.000 0.819 68 L CB 1.434 43.556 42.059 0.104 0.000 1.284 68 L HN 0.600 nan 8.230 nan 0.000 0.418 69 W N 2.168 123.543 121.300 0.126 0.000 2.126 69 W HA 0.098 4.758 4.660 0.000 0.000 0.346 69 W C 1.733 178.309 176.519 0.094 0.000 1.279 69 W CA -0.350 57.053 57.345 0.098 0.000 1.259 69 W CB 0.416 29.913 29.460 0.062 0.000 1.133 69 W HN 0.582 nan 8.180 nan 0.000 0.592 70 N N 0.758 119.676 118.700 0.363 0.000 2.520 70 N HA -0.186 4.554 4.740 0.000 0.000 0.185 70 N C 0.443 176.053 175.510 0.167 0.000 1.068 70 N CA 1.029 54.211 53.050 0.219 0.000 0.911 70 N CB -0.269 38.319 38.487 0.168 0.000 0.961 70 N HN 0.515 nan 8.380 nan 0.000 0.446 71 D N -0.769 119.742 120.400 0.185 0.000 2.328 71 D HA 0.141 4.781 4.640 0.000 0.000 0.221 71 D C 1.276 177.651 176.300 0.125 0.000 1.072 71 D CA 0.258 54.330 54.000 0.121 0.000 0.850 71 D CB -0.057 40.792 40.800 0.083 0.000 0.922 71 D HN 0.337 nan 8.370 nan 0.000 0.516 72 G N -0.505 108.393 108.800 0.162 0.000 2.175 72 G HA2 -0.258 3.703 3.960 0.000 0.000 0.244 72 G HA3 -0.258 3.703 3.960 0.000 0.000 0.244 72 G C 0.156 175.154 174.900 0.163 0.000 0.982 72 G CA 0.156 45.341 45.100 0.141 0.000 0.641 72 G HN 0.374 nan 8.290 nan 0.000 0.527 73 V N 1.586 121.631 119.914 0.219 0.000 2.649 73 V HA 0.592 4.712 4.120 0.000 0.000 0.292 73 V C 1.313 177.607 176.094 0.333 0.000 1.055 73 V CA 0.363 62.807 62.300 0.241 0.000 1.023 73 V CB 1.594 33.545 31.823 0.213 0.000 0.992 73 V HN 0.695 nan 8.190 nan 0.000 0.480 74 S N 4.798 120.649 115.700 0.251 0.000 2.572 74 S HA 0.252 4.722 4.470 0.000 0.000 0.279 74 S C -0.348 174.417 174.600 0.276 0.000 1.341 74 S CA -0.445 57.887 58.200 0.220 0.000 1.043 74 S CB 0.270 63.571 63.200 0.168 0.000 0.887 74 S HN 0.672 nan 8.310 nan 0.000 0.516 75 L N 5.927 127.223 121.223 0.122 0.000 2.371 75 L HA 0.434 4.775 4.340 0.000 0.000 0.262 75 L C -2.351 174.652 176.870 0.221 0.000 1.054 75 L CA -2.414 52.441 54.840 0.025 0.000 0.924 75 L CB 1.065 42.817 42.059 -0.511 0.000 1.295 75 L HN 0.557 nan 8.230 nan 0.000 0.441 76 P HA 0.011 nan 4.420 nan 0.000 0.263 76 P C 0.701 178.231 177.300 0.382 0.000 1.175 76 P CA 0.223 63.480 63.100 0.261 0.000 0.761 76 P CB 0.697 32.518 31.700 0.203 0.000 0.794 77 T N 0.288 115.008 114.554 0.277 0.000 2.881 77 T HA -0.141 4.209 4.350 0.000 0.000 0.270 77 T C 0.893 175.613 174.700 0.033 0.000 1.068 77 T CA 1.699 63.872 62.100 0.121 0.000 1.131 77 T CB -0.521 68.380 68.868 0.054 0.000 0.871 77 T HN 0.601 nan 8.240 nan 0.000 0.479 78 D N 0.900 121.386 120.400 0.143 0.000 2.427 78 D HA 0.148 4.788 4.640 0.000 0.000 0.224 78 D C 0.461 176.889 176.300 0.213 0.000 1.157 78 D CA -0.217 53.859 54.000 0.127 0.000 0.828 78 D CB -0.349 40.500 40.800 0.080 0.000 0.974 78 D HN 0.148 nan 8.370 nan 0.000 0.498 79 S N 0.031 115.945 115.700 0.358 0.000 2.568 79 S HA -0.024 4.446 4.470 0.000 0.000 0.282 79 S C 0.841 175.569 174.600 0.213 0.000 1.338 79 S CA -0.309 58.039 58.200 0.247 0.000 1.045 79 S CB 0.779 64.064 63.200 0.142 0.000 0.873 79 S HN 0.002 nan 8.310 nan 0.000 0.516 80 D N 3.300 123.767 120.400 0.111 0.000 2.350 80 D HA -0.019 4.621 4.640 0.000 0.000 0.216 80 D C 1.569 177.899 176.300 0.050 0.000 0.968 80 D CA 0.719 54.766 54.000 0.078 0.000 0.894 80 D CB -0.126 40.703 40.800 0.049 0.000 0.909 80 D HN 0.532 nan 8.370 nan 0.000 0.520 81 L N -0.914 120.305 121.223 -0.008 0.000 2.376 81 L HA -0.014 4.327 4.340 0.000 0.000 0.219 81 L C 0.609 177.414 176.870 -0.108 0.000 1.133 81 L CA 0.181 54.970 54.840 -0.085 0.000 0.816 81 L CB -0.162 41.806 42.059 -0.152 0.000 0.933 81 L HN 0.000 nan 8.230 nan 0.000 0.449 82 W N 0.217 121.501 121.300 -0.027 0.000 2.218 82 W HA 0.152 4.812 4.660 0.001 0.000 0.326 82 W C 1.090 177.568 176.519 -0.069 0.000 1.276 82 W CA -0.388 56.919 57.345 -0.065 0.000 1.210 82 W CB 0.442 29.832 29.460 -0.116 0.000 1.143 82 W HN -0.184 nan 8.180 nan 0.000 0.563 83 S N 3.605 119.451 115.700 0.244 0.000 2.580 83 S HA 0.097 4.567 4.470 0.000 0.000 0.266 83 S C -2.194 172.318 174.600 -0.147 0.000 1.354 83 S CA -0.987 57.210 58.200 -0.005 0.000 1.008 83 S CB -0.119 63.155 63.200 0.123 0.000 0.898 83 S HN 0.162 nan 8.310 nan 0.000 0.555 84 P HA 0.057 nan 4.420 nan 0.000 0.261 84 P C -0.057 177.121 177.300 -0.203 0.000 1.183 84 P CA 0.410 63.307 63.100 -0.339 0.000 0.761 84 P CB -0.010 31.394 31.700 -0.494 0.000 0.785 85 N N -0.409 118.225 118.700 -0.110 0.000 2.776 85 N HA -0.156 4.584 4.740 0.000 0.000 0.250 85 N C -0.375 175.090 175.510 -0.075 0.000 1.112 85 N CA 1.074 54.083 53.050 -0.068 0.000 0.733 85 N CB -0.870 37.606 38.487 -0.017 0.000 1.097 85 N HN 0.544 nan 8.380 nan 0.000 0.558 86 E N -0.027 120.101 120.200 -0.121 0.000 2.312 86 E HA 0.488 4.838 4.350 0.000 0.000 0.267 86 E C -2.396 173.815 176.600 -0.648 0.000 0.894 86 E CA -1.583 54.675 56.400 -0.237 0.000 0.773 86 E CB 2.151 31.864 29.700 0.023 0.000 1.241 86 E HN -0.035 nan 8.360 nan 0.000 0.432 87 P HA 0.122 nan 4.420 nan 0.000 0.278 87 P C 0.191 177.143 177.300 -0.580 0.000 1.238 87 P CA -0.178 62.311 63.100 -1.018 0.000 0.794 87 P CB 0.881 31.613 31.700 -1.613 0.000 0.955 88 S N -0.295 115.240 115.700 -0.275 0.000 2.817 88 S HA 0.147 4.617 4.470 0.000 0.000 0.262 88 S C 0.362 174.931 174.600 -0.051 0.000 1.051 88 S CA -0.415 57.737 58.200 -0.081 0.000 1.185 88 S CB -0.595 62.559 63.200 -0.077 0.000 1.152 88 S HN 0.245 nan 8.310 nan 0.000 0.653 89 N N 3.546 122.197 118.700 -0.082 0.000 2.399 89 N HA 0.416 5.156 4.740 0.000 0.000 0.250 89 N C -2.997 172.343 175.510 -0.283 0.000 1.272 89 N CA -1.273 51.602 53.050 -0.291 0.000 0.928 89 N CB -0.232 38.063 38.487 -0.320 0.000 1.158 89 N HN 0.153 nan 8.380 nan 0.000 0.463 90 P HA 0.028 nan 4.420 nan 0.000 0.263 90 P C 0.044 177.158 177.300 -0.309 0.000 1.195 90 P CA 0.197 62.983 63.100 -0.523 0.000 0.762 90 P CB 0.361 31.620 31.700 -0.735 0.000 0.799 91 Q N 1.663 121.288 119.800 -0.292 0.000 2.291 91 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 91 Q C 1.480 177.409 176.000 -0.118 0.000 0.976 91 Q CA 1.677 57.293 55.803 -0.311 0.000 0.875 91 Q CB -0.234 28.188 28.738 -0.526 0.000 0.927 91 Q HN 0.565 nan 8.270 nan 0.000 0.450 92 S N -1.276 114.402 115.700 -0.038 0.000 2.603 92 S HA -0.010 4.460 4.470 0.000 0.000 0.220 92 S C -0.038 174.697 174.600 0.224 0.000 0.967 92 S CA -0.476 57.761 58.200 0.062 0.000 0.920 92 S CB 0.012 63.250 63.200 0.064 0.000 0.773 92 S HN 0.206 nan 8.310 nan 0.000 0.529 93 W N 2.588 123.867 121.300 -0.035 0.000 2.253 93 W HA 0.482 5.142 4.660 0.000 0.000 0.348 93 W C 0.441 176.950 176.519 -0.018 0.000 1.229 93 W CA -1.726 55.612 57.345 -0.013 0.000 1.335 93 W CB 0.237 29.706 29.460 0.015 0.000 1.165 93 W HN 0.164 nan 8.180 nan 0.000 0.631 94 Q N 1.897 121.798 119.800 0.169 0.000 2.295 94 Q HA 0.382 4.722 4.340 0.000 0.000 0.259 94 Q C -0.754 175.334 176.000 0.147 0.000 0.976 94 Q CA -0.086 55.765 55.803 0.082 0.000 0.923 94 Q CB 0.533 29.273 28.738 0.003 0.000 1.185 94 Q HN 0.230 nan 8.270 nan 0.000 0.410 95 L N 2.527 123.835 121.223 0.142 0.000 2.362 95 L HA 0.548 4.888 4.340 0.000 0.000 0.275 95 L C -0.770 176.182 176.870 0.135 0.000 0.998 95 L CA -0.834 54.142 54.840 0.228 0.000 0.820 95 L CB 1.743 44.029 42.059 0.380 0.000 1.270 95 L HN 0.673 nan 8.230 nan 0.000 0.415 96 c N 2.130 120.766 118.600 0.060 0.000 2.529 96 c HA 0.708 5.278 4.570 0.000 0.000 0.329 96 c C 0.189 174.348 174.090 0.115 0.000 1.194 96 c CA -0.714 55.487 56.329 -0.214 0.000 1.779 96 c CB 2.049 44.088 42.510 -0.785 0.000 2.322 96 c HN 0.474 nan 8.230 nan 0.000 0.500 97 V N 2.903 122.863 119.914 0.077 0.000 2.483 97 V HA 0.549 4.669 4.120 0.000 0.000 0.295 97 V C -0.105 176.189 176.094 0.333 0.000 1.035 97 V CA -0.261 62.109 62.300 0.115 0.000 0.896 97 V CB 1.339 33.057 31.823 -0.175 0.000 0.986 97 V HN 1.025 nan 8.190 nan 0.000 0.447 98 Q N 3.810 123.734 119.800 0.206 0.000 2.496 98 Q HA 0.733 5.073 4.340 0.000 0.000 0.286 98 Q C -1.256 174.836 176.000 0.153 0.000 1.103 98 Q CA -0.996 54.911 55.803 0.173 0.000 0.813 98 Q CB 2.512 31.201 28.738 -0.082 0.000 1.444 98 Q HN 0.591 nan 8.270 nan 0.000 0.443 99 I N 2.116 122.806 120.570 0.200 0.000 2.287 99 I HA 0.184 4.354 4.170 0.000 0.000 0.290 99 I C -0.987 175.311 176.117 0.302 0.000 1.069 99 I CA -0.457 60.981 61.300 0.230 0.000 1.237 99 I CB 0.285 38.423 38.000 0.229 0.000 1.418 99 I HN 0.575 nan 8.210 nan 0.000 0.481 100 W N 6.569 127.924 121.300 0.092 0.000 2.345 100 W HA 0.156 4.817 4.660 0.000 0.000 0.308 100 W C 1.558 178.113 176.519 0.060 0.000 1.273 100 W CA -1.182 56.205 57.345 0.070 0.000 1.243 100 W CB 1.040 30.564 29.460 0.106 0.000 1.260 100 W HN 0.680 nan 8.180 nan 0.000 0.509 101 S N 3.890 119.700 115.700 0.184 0.000 2.419 101 S HA -0.281 4.190 4.470 0.000 0.000 0.235 101 S C 1.813 176.202 174.600 -0.352 0.000 1.019 101 S CA 1.463 59.633 58.200 -0.051 0.000 0.982 101 S CB -0.268 62.913 63.200 -0.032 0.000 0.789 101 S HN 0.699 nan 8.310 nan 0.000 0.490 102 K N 0.145 120.038 120.400 -0.846 0.000 2.103 102 K HA -0.131 4.190 4.320 0.000 0.000 0.207 102 K C 0.773 176.754 176.600 -1.032 0.000 1.048 102 K CA 1.599 57.186 56.287 -1.167 0.000 0.930 102 K CB -0.155 31.137 32.500 -2.014 0.000 0.716 102 K HN 0.603 nan 8.250 nan 0.000 0.444 103 Y N -1.246 118.772 120.300 -0.470 0.000 2.527 103 Y HA 0.210 4.760 4.550 0.001 0.000 0.247 103 Y C 0.085 175.922 175.900 -0.104 0.000 1.138 103 Y CA -0.444 57.515 58.100 -0.236 0.000 1.228 103 Y CB 0.330 38.679 38.460 -0.185 0.000 1.252 103 Y HN 0.100 nan 8.280 nan 0.000 0.531 104 N N 1.091 119.818 118.700 0.044 0.000 2.727 104 N HA -0.201 4.539 4.740 0.000 0.000 0.249 104 N C -1.249 174.328 175.510 0.113 0.000 1.048 104 N CA 0.752 53.850 53.050 0.079 0.000 0.714 104 N CB -1.161 37.348 38.487 0.038 0.000 0.959 104 N HN 0.422 nan 8.380 nan 0.000 0.544 105 L N -1.079 120.245 121.223 0.168 0.000 2.397 105 L HA 0.523 4.863 4.340 0.000 0.000 0.251 105 L C 0.243 177.222 176.870 0.182 0.000 1.064 105 L CA -1.191 53.732 54.840 0.139 0.000 0.859 105 L CB 1.076 43.204 42.059 0.114 0.000 1.468 105 L HN -0.109 nan 8.230 nan 0.000 0.411 106 L N 1.018 122.281 121.223 0.067 0.000 2.461 106 L HA 0.247 4.587 4.340 0.000 0.000 0.272 106 L C -0.868 176.163 176.870 0.268 0.000 1.197 106 L CA 0.491 55.312 54.840 -0.031 0.000 0.836 106 L CB 0.538 42.238 42.059 -0.598 0.000 1.105 106 L HN 0.560 nan 8.230 nan 0.000 0.477 107 D N 0.602 121.158 120.400 0.260 0.000 2.837 107 D HA 0.190 4.830 4.640 0.000 0.000 0.220 107 D C -1.502 174.926 176.300 0.212 0.000 1.236 107 D CA -0.593 53.606 54.000 0.332 0.000 0.838 107 D CB 1.564 42.522 40.800 0.262 0.000 1.647 107 D HN 0.487 nan 8.370 nan 0.000 0.486 108 D N 1.910 122.388 120.400 0.131 0.000 2.264 108 D HA 0.462 5.102 4.640 0.000 0.000 0.250 108 D C 0.228 176.568 176.300 0.066 0.000 1.113 108 D CA -0.442 53.617 54.000 0.098 0.000 0.871 108 D CB 1.453 42.296 40.800 0.072 0.000 1.167 108 D HN 0.279 nan 8.370 nan 0.000 0.447 109 V N -1.442 118.564 119.914 0.154 0.000 3.182 109 V HA 0.881 5.001 4.120 0.000 0.000 0.308 109 V C 0.564 176.831 176.094 0.287 0.000 1.240 109 V CA -0.948 61.453 62.300 0.169 0.000 1.063 109 V CB 1.131 32.994 31.823 0.067 0.000 1.076 109 V HN 0.674 nan 8.190 nan 0.000 0.446 110 G N -1.209 107.764 108.800 0.287 0.000 2.606 110 G HA2 0.346 4.306 3.960 0.000 0.000 0.252 110 G HA3 0.346 4.306 3.960 0.000 0.000 0.252 110 G C 0.561 175.590 174.900 0.216 0.000 1.206 110 G CA 0.263 45.474 45.100 0.184 0.000 0.861 110 G HN 1.165 nan 8.290 nan 0.000 0.561 111 c N 0.738 119.407 118.600 0.115 0.000 2.626 111 c HA 0.237 4.808 4.570 0.000 0.000 0.266 111 c C 2.535 176.734 174.090 0.181 0.000 1.317 111 c CA 0.085 56.473 56.329 0.099 0.000 1.716 111 c CB -0.588 41.888 42.510 -0.057 0.000 1.819 111 c HN 0.866 nan 8.230 nan 0.000 0.578 112 G N 0.779 109.676 108.800 0.162 0.000 2.494 112 G HA2 0.297 4.257 3.960 0.000 0.000 0.216 112 G HA3 0.297 4.257 3.960 0.000 0.000 0.216 112 G C 0.905 175.921 174.900 0.193 0.000 1.140 112 G CA 0.716 45.897 45.100 0.136 0.000 0.801 112 G HN 0.592 nan 8.290 nan 0.000 0.536 113 G N 0.099 109.041 108.800 0.237 0.000 2.483 113 G HA2 0.498 4.458 3.960 0.000 0.000 0.248 113 G HA3 0.498 4.458 3.960 0.000 0.000 0.248 113 G C 0.066 175.111 174.900 0.242 0.000 1.248 113 G CA 0.319 45.521 45.100 0.170 0.000 0.838 113 G HN 0.511 nan 8.290 nan 0.000 0.566 114 A N 2.280 125.173 122.820 0.123 0.000 2.366 114 A HA 0.736 5.056 4.320 0.000 0.000 0.272 114 A C 0.625 178.187 177.584 -0.036 0.000 1.135 114 A CA -0.266 51.840 52.037 0.115 0.000 0.804 114 A CB 0.533 19.566 19.000 0.054 0.000 1.064 114 A HN 0.758 nan 8.150 nan 0.000 0.499 115 R N 1.015 121.474 120.500 -0.069 0.000 2.764 115 R HA 0.436 4.777 4.340 0.000 0.000 0.270 115 R C -0.558 175.617 176.300 -0.207 0.000 1.014 115 R CA -1.022 54.871 56.100 -0.344 0.000 0.904 115 R CB 1.805 31.540 30.300 -0.941 0.000 1.236 115 R HN 0.834 nan 8.270 nan 0.000 0.466 116 R N 0.199 120.500 120.500 -0.331 0.000 2.726 116 R HA 0.357 4.697 4.340 0.000 0.000 0.272 116 R C -0.401 175.908 176.300 0.017 0.000 1.097 116 R CA -0.297 55.630 56.100 -0.288 0.000 1.198 116 R CB 0.493 30.345 30.300 -0.747 0.000 1.114 116 R HN 0.178 nan 8.270 nan 0.000 0.550 117 V N 2.133 122.124 119.914 0.129 0.000 2.735 117 V HA 0.465 4.585 4.120 0.000 0.000 0.310 117 V C -0.278 175.988 176.094 0.288 0.000 1.061 117 V CA -0.730 61.702 62.300 0.219 0.000 0.913 117 V CB 1.945 33.753 31.823 -0.025 0.000 1.005 117 V HN 0.536 nan 8.190 nan 0.000 0.428 118 I N 2.916 123.617 120.570 0.219 0.000 2.439 118 I HA 0.513 4.683 4.170 0.000 0.000 0.285 118 I C -0.580 175.520 176.117 -0.028 0.000 1.021 118 I CA -0.154 61.137 61.300 -0.016 0.000 1.091 118 I CB 1.650 39.566 38.000 -0.141 0.000 1.242 118 I HN 0.533 nan 8.210 nan 0.000 0.439 119 c N 4.347 122.903 118.600 -0.073 0.000 2.399 119 c HA 0.724 5.294 4.570 0.000 0.000 0.348 119 c C 0.117 174.131 174.090 -0.127 0.000 1.183 119 c CA -0.499 55.806 56.329 -0.040 0.000 2.023 119 c CB 1.250 43.779 42.510 0.032 0.000 2.361 119 c HN 0.868 nan 8.230 nan 0.000 0.521 120 E N 0.697 120.849 120.200 -0.079 0.000 2.392 120 E HA 0.702 5.052 4.350 0.000 0.000 0.269 120 E C -1.456 175.163 176.600 0.032 0.000 0.924 120 E CA -0.889 55.476 56.400 -0.058 0.000 0.784 120 E CB 1.866 31.497 29.700 -0.115 0.000 1.292 120 E HN 0.645 nan 8.360 nan 0.000 0.447 121 K N 1.423 121.892 120.400 0.114 0.000 2.656 121 K HA 0.122 4.442 4.320 0.000 0.000 0.253 121 K C -1.386 175.270 176.600 0.093 0.000 1.002 121 K CA -0.398 55.936 56.287 0.080 0.000 0.880 121 K CB 1.860 34.371 32.500 0.018 0.000 1.232 121 K HN 0.636 nan 8.250 nan 0.000 0.456 122 E N 5.180 125.386 120.200 0.010 0.000 2.417 122 E HA 0.033 4.383 4.350 0.000 0.000 0.261 122 E C -0.449 176.019 176.600 -0.220 0.000 1.000 122 E CA -0.036 56.196 56.400 -0.280 0.000 0.919 122 E CB 0.568 30.132 29.700 -0.227 0.000 0.955 122 E HN 0.473 nan 8.360 nan 0.000 0.455 123 L N 3.723 124.777 121.223 -0.281 0.000 0.000 123 L HA 0.515 4.856 4.340 0.000 0.000 0.000 123 L C 0.504 177.289 176.870 -0.142 0.000 0.000 123 L CA -0.034 54.712 54.840 -0.157 0.000 0.000 123 L CB 0.444 42.434 42.059 -0.116 0.000 0.000 123 L HN 0.805 nan 8.230 nan 0.000 0.000 124 D N 0.000 nan 120.400 nan 0.000 6.856 124 D HA 0.000 4.640 4.640 0.000 0.000 0.175 124 D CA 0.000 53.953 54.000 -0.079 0.000 0.868 124 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 124 D HN 0.000 nan 8.370 nan 0.000 0.683