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 2ody_1_E DATA FIRST_RESID 16 DATA SEQUENCE QRNGFcRLPA DEGIcKALIP RFYFNTETGK cTMFSYGGcG GNENNFETIE DATA SEQUENCE EcQKAcGAPE RVNDFESADF KTGcEPAADS GScAGQLERW FYNVQSGEcE DATA SEQUENCE TFVYGGcGGN DNNYESEEEc ELVcKNM 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 175.921 176.000 -0.132 0.000 1.003 16 Q CA 0.000 55.731 55.803 -0.119 0.000 1.022 16 Q CB 0.000 28.678 28.738 -0.099 0.000 1.108 17 R N 1.017 121.438 120.500 -0.131 0.000 2.073 17 R HA 0.057 4.396 4.340 -0.000 0.000 0.234 17 R C -0.167 176.025 176.300 -0.181 0.000 1.134 17 R CA 1.541 57.570 56.100 -0.119 0.000 0.952 17 R CB -0.300 29.948 30.300 -0.086 0.000 0.850 17 R HN 0.320 nan 8.270 nan 0.000 0.433 18 N N 0.934 119.459 118.700 -0.291 0.000 2.406 18 N HA -0.017 4.723 4.740 -0.000 0.000 0.274 18 N C 0.451 175.618 175.510 -0.572 0.000 1.249 18 N CA 0.629 53.345 53.050 -0.558 0.000 0.951 18 N CB 1.288 39.259 38.487 -0.859 0.000 1.241 18 N HN 0.453 nan 8.380 nan 0.000 0.485 19 G N 1.833 110.410 108.800 -0.371 0.000 2.432 19 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 19 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 19 G C 1.112 175.939 174.900 -0.122 0.000 1.135 19 G CA 0.362 45.357 45.100 -0.175 0.000 0.767 19 G HN 0.633 nan 8.290 nan 0.000 0.550 20 F N 0.459 120.439 119.950 0.051 0.000 2.408 20 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 20 F C 2.203 178.074 175.800 0.118 0.000 1.090 20 F CA -0.244 57.795 58.000 0.066 0.000 1.427 20 F CB -1.338 37.692 39.000 0.051 0.000 1.070 20 F HN 0.071 nan 8.300 nan 0.000 0.549 21 c N 0.961 119.524 118.600 -0.062 0.000 2.432 21 c HA -0.042 4.528 4.570 -0.000 0.000 0.282 21 c C 2.453 176.700 174.090 0.261 0.000 1.388 21 c CA 0.626 57.034 56.329 0.131 0.000 1.777 21 c CB -1.504 40.890 42.510 -0.194 0.000 1.882 21 c HN 0.489 nan 8.230 nan 0.000 0.520 22 R N -0.110 120.478 120.500 0.147 0.000 2.334 22 R HA 0.282 4.622 4.340 -0.000 0.000 0.216 22 R C 0.034 176.411 176.300 0.127 0.000 0.905 22 R CA -0.091 56.098 56.100 0.149 0.000 1.064 22 R CB 0.029 30.377 30.300 0.081 0.000 1.046 22 R HN 0.471 nan 8.270 nan 0.000 0.508 23 L N 2.923 124.233 121.223 0.144 0.000 2.417 23 L HA 0.257 4.597 4.340 -0.000 0.000 0.268 23 L C -1.840 175.067 176.870 0.063 0.000 1.158 23 L CA -2.045 52.852 54.840 0.095 0.000 0.819 23 L CB 0.368 42.488 42.059 0.102 0.000 1.112 23 L HN -0.146 nan 8.230 nan 0.000 0.458 24 P HA 0.089 nan 4.420 nan 0.000 0.274 24 P C -0.848 176.286 177.300 -0.275 0.000 1.237 24 P CA -0.531 62.507 63.100 -0.105 0.000 0.793 24 P CB 0.765 32.406 31.700 -0.098 0.000 0.977 25 A N 1.785 124.227 122.820 -0.630 0.000 2.548 25 A HA 0.083 4.403 4.320 -0.000 0.000 0.247 25 A C 0.247 177.469 177.584 -0.604 0.000 1.067 25 A CA 0.523 51.894 52.037 -1.109 0.000 0.757 25 A CB -0.759 17.071 19.000 -1.950 0.000 0.996 25 A HN 0.512 nan 8.150 nan 0.000 0.504 26 D N 1.680 121.823 120.400 -0.427 0.000 2.469 26 D HA 0.188 4.828 4.640 -0.000 0.000 0.251 26 D C 0.818 177.253 176.300 0.224 0.000 1.173 26 D CA -0.361 53.591 54.000 -0.079 0.000 0.882 26 D CB 1.126 41.913 40.800 -0.021 0.000 1.129 26 D HN 0.697 nan 8.370 nan 0.000 0.549 27 E N 2.833 123.183 120.200 0.250 0.000 2.204 27 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 27 E C 0.971 177.695 176.600 0.207 0.000 0.989 27 E CA 0.936 57.547 56.400 0.353 0.000 0.824 27 E CB -0.022 29.792 29.700 0.191 0.000 0.756 27 E HN 0.725 nan 8.360 nan 0.000 0.477 28 G N 0.318 109.198 108.800 0.134 0.000 2.741 28 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.222 28 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.222 28 G C 0.319 175.214 174.900 -0.007 0.000 1.364 28 G CA -0.034 45.099 45.100 0.055 0.000 0.866 28 G HN 0.401 nan 8.290 nan 0.000 0.555 29 I N -2.219 118.333 120.570 -0.030 0.000 3.956 29 I HA 0.427 4.597 4.170 -0.000 0.000 0.333 29 I C 1.376 177.457 176.117 -0.060 0.000 1.302 29 I CA -0.644 60.635 61.300 -0.035 0.000 1.122 29 I CB -0.460 37.527 38.000 -0.022 0.000 1.013 29 I HN 0.558 nan 8.210 nan 0.000 0.405 30 c N 1.445 119.986 118.600 -0.100 0.000 2.500 30 c HA 0.273 4.843 4.570 -0.000 0.000 0.367 30 c C 1.689 175.707 174.090 -0.120 0.000 1.283 30 c CA -0.334 55.925 56.329 -0.118 0.000 2.456 30 c CB 0.729 43.143 42.510 -0.160 0.000 2.457 30 c HN 0.436 nan 8.230 nan 0.000 0.632 31 K N 0.776 121.116 120.400 -0.100 0.000 2.372 31 K HA 0.238 4.558 4.320 -0.000 0.000 0.200 31 K C 0.577 177.126 176.600 -0.085 0.000 1.022 31 K CA -0.007 56.233 56.287 -0.079 0.000 1.125 31 K CB 0.206 32.672 32.500 -0.056 0.000 0.855 31 K HN 0.715 nan 8.250 nan 0.000 0.524 32 A N 1.195 123.945 122.820 -0.117 0.000 2.313 32 A HA 0.369 4.689 4.320 -0.000 0.000 0.261 32 A C -0.078 177.441 177.584 -0.108 0.000 1.090 32 A CA -0.254 51.718 52.037 -0.108 0.000 0.807 32 A CB 0.234 19.160 19.000 -0.124 0.000 1.055 32 A HN 0.273 nan 8.150 nan 0.000 0.492 33 L N 2.171 123.345 121.223 -0.082 0.000 2.435 33 L HA 0.342 4.682 4.340 -0.000 0.000 0.253 33 L C -1.004 175.819 176.870 -0.079 0.000 1.087 33 L CA 0.127 54.920 54.840 -0.077 0.000 0.950 33 L CB 0.004 42.030 42.059 -0.055 0.000 1.304 33 L HN 0.522 nan 8.230 nan 0.000 0.453 34 I N 4.154 124.669 120.570 -0.092 0.000 2.304 34 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 34 I C -1.909 174.127 176.117 -0.136 0.000 1.018 34 I CA -1.982 59.277 61.300 -0.069 0.000 1.260 34 I CB 1.359 39.358 38.000 -0.001 0.000 1.390 34 I HN 0.215 nan 8.210 nan 0.000 0.475 35 P HA 0.141 nan 4.420 nan 0.000 0.266 35 P C -0.664 176.473 177.300 -0.272 0.000 1.215 35 P CA 0.027 62.991 63.100 -0.227 0.000 0.763 35 P CB 0.724 32.338 31.700 -0.143 0.000 0.806 36 R N 2.496 122.698 120.500 -0.496 0.000 2.905 36 R HA 0.627 4.967 4.340 -0.000 0.000 0.260 36 R C -0.477 175.612 176.300 -0.351 0.000 1.086 36 R CA -0.831 55.051 56.100 -0.364 0.000 0.978 36 R CB 1.014 31.019 30.300 -0.492 0.000 1.215 36 R HN 0.333 nan 8.270 nan 0.000 0.480 37 F N 0.638 120.791 119.950 0.337 0.000 2.532 37 F HA 0.484 5.011 4.527 -0.000 0.000 0.321 37 F C -0.178 176.072 175.800 0.750 0.000 1.089 37 F CA -0.808 57.491 58.000 0.500 0.000 0.926 37 F CB 1.539 40.725 39.000 0.309 0.000 1.168 37 F HN 0.404 nan 8.300 nan 0.000 0.459 38 Y N 0.649 121.324 120.300 0.626 0.000 2.553 38 Y HA 0.651 5.201 4.550 -0.000 0.000 0.347 38 Y C -1.695 174.434 175.900 0.382 0.000 1.019 38 Y CA -2.172 56.194 58.100 0.442 0.000 1.032 38 Y CB 1.145 39.598 38.460 -0.011 0.000 1.284 38 Y HN 0.503 nan 8.280 nan 0.000 0.466 39 F N 4.645 124.714 119.950 0.199 0.000 2.444 39 F HA 0.324 4.851 4.527 -0.000 0.000 0.360 39 F C -0.077 175.699 175.800 -0.040 0.000 1.106 39 F CA -0.294 57.709 58.000 0.005 0.000 1.170 39 F CB 0.428 39.482 39.000 0.091 0.000 1.113 39 F HN 0.719 nan 8.300 nan 0.000 0.521 40 N N 4.270 122.485 118.700 -0.808 0.000 2.414 40 N HA 0.033 4.773 4.740 -0.000 0.000 0.256 40 N C 0.832 175.921 175.510 -0.701 0.000 1.029 40 N CA 0.373 53.109 53.050 -0.523 0.000 0.948 40 N CB 1.431 39.659 38.487 -0.432 0.000 1.102 40 N HN 0.815 nan 8.380 nan 0.000 0.496 41 T N 0.712 115.084 114.554 -0.303 0.000 3.023 41 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 41 T C 1.218 175.853 174.700 -0.110 0.000 1.093 41 T CA 0.786 62.792 62.100 -0.156 0.000 1.129 41 T CB 0.096 69.009 68.868 0.075 0.000 0.899 41 T HN 0.521 nan 8.240 nan 0.000 0.491 42 E N 1.379 121.520 120.200 -0.098 0.000 2.072 42 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 42 E C 2.527 179.075 176.600 -0.087 0.000 0.985 42 E CA 1.726 58.088 56.400 -0.063 0.000 0.801 42 E CB -0.157 29.522 29.700 -0.036 0.000 0.750 42 E HN 0.802 nan 8.360 nan 0.000 0.452 43 T N -3.521 110.945 114.554 -0.147 0.000 3.040 43 T HA 0.216 4.566 4.350 -0.000 0.000 0.252 43 T C 1.599 176.196 174.700 -0.171 0.000 1.064 43 T CA 0.549 62.566 62.100 -0.139 0.000 1.110 43 T CB 0.587 69.372 68.868 -0.137 0.000 0.921 43 T HN 0.264 nan 8.240 nan 0.000 0.480 44 G N 1.477 110.081 108.800 -0.327 0.000 2.136 44 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.242 44 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.242 44 G C -0.196 174.528 174.900 -0.292 0.000 0.989 44 G CA 0.176 45.088 45.100 -0.312 0.000 0.682 44 G HN 0.709 nan 8.290 nan 0.000 0.522 45 K N -0.720 119.426 120.400 -0.423 0.000 2.259 45 K HA 0.565 4.885 4.320 -0.000 0.000 0.252 45 K C 0.115 176.555 176.600 -0.267 0.000 0.936 45 K CA -0.860 55.298 56.287 -0.215 0.000 0.810 45 K CB 1.895 34.316 32.500 -0.133 0.000 1.143 45 K HN 0.108 nan 8.250 nan 0.000 0.427 46 c N 2.608 121.184 118.600 -0.038 0.000 2.624 46 c HA 0.191 4.761 4.570 -0.000 0.000 0.397 46 c C 0.282 174.400 174.090 0.048 0.000 1.331 46 c CA -0.006 56.341 56.329 0.029 0.000 1.716 46 c CB -0.996 41.562 42.510 0.080 0.000 2.452 46 c HN 0.576 nan 8.230 nan 0.000 0.586 47 T N 5.989 120.485 114.554 -0.096 0.000 2.841 47 T HA 0.493 4.843 4.350 -0.000 0.000 0.283 47 T C -0.093 174.678 174.700 0.118 0.000 1.000 47 T CA -0.505 61.542 62.100 -0.088 0.000 0.977 47 T CB 1.318 69.934 68.868 -0.420 0.000 0.979 47 T HN 0.703 nan 8.240 nan 0.000 0.446 48 M N 2.689 122.335 119.600 0.077 0.000 2.233 48 M HA 0.725 5.205 4.480 -0.000 0.000 0.350 48 M C -0.841 175.601 176.300 0.236 0.000 1.176 48 M CA -0.345 54.859 55.300 -0.159 0.000 1.150 48 M CB -0.051 32.297 32.600 -0.420 0.000 1.530 48 M HN 0.636 nan 8.290 nan 0.000 0.459 49 F N -0.684 119.250 119.950 -0.027 0.000 2.685 49 F HA 0.774 5.301 4.527 -0.000 0.000 0.315 49 F C -1.278 174.514 175.800 -0.012 0.000 1.126 49 F CA -1.347 56.670 58.000 0.029 0.000 0.950 49 F CB 1.183 40.212 39.000 0.048 0.000 1.360 49 F HN 0.546 nan 8.300 nan 0.000 0.469 50 S N 1.491 117.138 115.700 -0.089 0.000 2.438 50 S HA 0.319 4.789 4.470 -0.000 0.000 0.293 50 S C -1.391 173.104 174.600 -0.175 0.000 1.141 50 S CA -0.371 57.717 58.200 -0.187 0.000 1.080 50 S CB -0.033 63.134 63.200 -0.054 0.000 0.978 50 S HN 0.658 nan 8.310 nan 0.000 0.479 51 Y N 2.097 122.119 120.300 -0.464 0.000 2.330 51 Y HA 0.502 5.052 4.550 -0.000 0.000 0.336 51 Y C 1.217 177.041 175.900 -0.127 0.000 1.036 51 Y CA -0.628 57.306 58.100 -0.276 0.000 1.125 51 Y CB 0.915 39.148 38.460 -0.379 0.000 1.194 51 Y HN 0.731 nan 8.280 nan 0.000 0.469 52 G N 2.225 110.718 108.800 -0.512 0.000 2.650 52 G HA2 0.231 4.191 3.960 -0.000 0.000 0.214 52 G HA3 0.231 4.191 3.960 -0.000 0.000 0.214 52 G C 1.078 175.636 174.900 -0.571 0.000 1.136 52 G CA 0.477 45.318 45.100 -0.432 0.000 0.789 52 G HN 1.451 nan 8.290 nan 0.000 0.536 53 G N -1.791 106.322 108.800 -1.145 0.000 2.201 53 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.212 53 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.212 53 G C 0.378 175.024 174.900 -0.422 0.000 0.994 53 G CA 0.422 45.118 45.100 -0.673 0.000 0.644 53 G HN 1.546 nan 8.290 nan 0.000 0.508 54 c N -1.282 117.052 118.600 -0.444 0.000 2.888 54 c HA 0.992 5.561 4.570 -0.000 0.000 0.308 54 c C 1.571 175.676 174.090 0.025 0.000 1.213 54 c CA 0.475 56.742 56.329 -0.102 0.000 1.461 54 c CB 1.381 43.845 42.510 -0.078 0.000 1.934 54 c HN 2.502 nan 8.230 nan 0.000 0.474 55 G N 2.186 111.060 108.800 0.123 0.000 2.550 55 G HA2 0.385 4.345 3.960 -0.000 0.000 0.277 55 G HA3 0.385 4.345 3.960 -0.000 0.000 0.277 55 G C 1.087 176.130 174.900 0.238 0.000 1.190 55 G CA 1.410 46.589 45.100 0.131 0.000 0.971 55 G HN 3.365 nan 8.290 nan 0.000 0.559 56 G N -0.520 108.393 108.800 0.190 0.000 2.562 56 G HA2 0.282 4.241 3.960 -0.000 0.000 0.250 56 G HA3 0.282 4.241 3.960 -0.000 0.000 0.250 56 G C -0.027 174.904 174.900 0.051 0.000 1.269 56 G CA 1.262 46.463 45.100 0.169 0.000 0.919 56 G HN 2.826 nan 8.290 nan 0.000 0.574 57 N N -1.437 117.256 118.700 -0.012 0.000 3.229 57 N HA 0.555 5.295 4.740 -0.000 0.000 0.315 57 N C 0.434 175.858 175.510 -0.143 0.000 1.520 57 N CA 0.025 53.043 53.050 -0.052 0.000 0.769 57 N CB 0.573 39.049 38.487 -0.017 0.000 1.766 57 N HN 0.594 nan 8.380 nan 0.000 0.618 58 E N -1.392 118.712 120.200 -0.160 0.000 2.482 58 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 58 E C -0.213 176.145 176.600 -0.404 0.000 1.047 58 E CA 0.231 56.404 56.400 -0.379 0.000 0.869 58 E CB -0.158 29.228 29.700 -0.523 0.000 0.836 58 E HN 0.371 nan 8.360 nan 0.000 0.520 59 N N 2.255 120.906 118.700 -0.081 0.000 3.254 59 N HA -0.017 4.723 4.740 -0.000 0.000 0.308 59 N C -1.270 174.218 175.510 -0.037 0.000 1.281 59 N CA 0.146 53.258 53.050 0.102 0.000 1.212 59 N CB -0.382 38.259 38.487 0.257 0.000 1.478 59 N HN -0.010 nan 8.380 nan 0.000 0.548 60 N N 2.012 120.401 118.700 -0.518 0.000 2.655 60 N HA 0.172 4.912 4.740 -0.000 0.000 0.277 60 N C -1.964 173.177 175.510 -0.615 0.000 1.177 60 N CA -0.228 52.651 53.050 -0.284 0.000 0.882 60 N CB 0.151 38.453 38.487 -0.309 0.000 1.481 60 N HN -0.051 nan 8.380 nan 0.000 0.547 61 F N 1.025 121.101 119.950 0.210 0.000 2.551 61 F HA 0.440 4.967 4.527 -0.000 0.000 0.316 61 F C 1.680 177.617 175.800 0.229 0.000 1.089 61 F CA -0.727 57.380 58.000 0.179 0.000 0.915 61 F CB 1.941 41.065 39.000 0.206 0.000 1.186 61 F HN 0.309 nan 8.300 nan 0.000 0.456 62 E N 0.142 120.531 120.200 0.315 0.000 2.107 62 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 62 E C 0.506 177.318 176.600 0.353 0.000 0.982 62 E CA 1.297 57.850 56.400 0.256 0.000 0.809 62 E CB 0.133 29.920 29.700 0.145 0.000 0.756 62 E HN 0.665 nan 8.360 nan 0.000 0.459 63 T N -2.582 112.116 114.554 0.239 0.000 2.924 63 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 63 T C 0.874 175.335 174.700 -0.398 0.000 1.045 63 T CA -0.798 61.288 62.100 -0.024 0.000 1.015 63 T CB 1.827 70.668 68.868 -0.044 0.000 1.103 63 T HN -0.024 nan 8.240 nan 0.000 0.496 64 I N 0.538 120.514 120.570 -0.991 0.000 2.394 64 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 64 I C 2.052 177.925 176.117 -0.407 0.000 1.136 64 I CA 1.435 62.174 61.300 -0.934 0.000 1.425 64 I CB -0.005 37.432 38.000 -0.939 0.000 1.079 64 I HN 0.778 nan 8.210 nan 0.000 0.425 65 E N 0.764 120.790 120.200 -0.289 0.000 2.047 65 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 65 E C 1.990 178.481 176.600 -0.181 0.000 0.987 65 E CA 1.396 57.685 56.400 -0.185 0.000 0.799 65 E CB -0.191 29.435 29.700 -0.124 0.000 0.752 65 E HN 0.499 nan 8.360 nan 0.000 0.449 66 E N 0.030 120.139 120.200 -0.152 0.000 2.085 66 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 66 E C 2.142 178.457 176.600 -0.475 0.000 0.994 66 E CA 1.202 57.521 56.400 -0.135 0.000 0.801 66 E CB -0.278 29.470 29.700 0.080 0.000 0.743 66 E HN 0.321 nan 8.360 nan 0.000 0.453 67 c N 0.992 119.208 118.600 -0.641 0.000 2.432 67 c HA -0.161 4.409 4.570 -0.000 0.000 0.277 67 c C 2.599 176.356 174.090 -0.555 0.000 1.249 67 c CA 1.160 56.862 56.329 -1.044 0.000 1.725 67 c CB -0.729 41.555 42.510 -0.376 0.000 2.028 67 c HN 0.420 nan 8.230 nan 0.000 0.477 68 Q N 0.081 119.693 119.800 -0.313 0.000 2.124 68 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 68 Q C 2.331 178.211 176.000 -0.200 0.000 0.977 68 Q CA 1.749 57.434 55.803 -0.195 0.000 0.850 68 Q CB -0.203 28.452 28.738 -0.138 0.000 0.901 68 Q HN 0.677 nan 8.270 nan 0.000 0.429 69 K N 0.030 120.310 120.400 -0.200 0.000 2.097 69 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 69 K C 1.865 178.383 176.600 -0.137 0.000 1.050 69 K CA 1.122 57.324 56.287 -0.141 0.000 0.938 69 K CB -0.014 32.425 32.500 -0.102 0.000 0.718 69 K HN 0.165 nan 8.250 nan 0.000 0.442 70 A N -0.619 122.083 122.820 -0.197 0.000 2.021 70 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 70 A C 1.858 179.343 177.584 -0.165 0.000 1.163 70 A CA 1.004 52.996 52.037 -0.074 0.000 0.676 70 A CB -0.014 19.045 19.000 0.099 0.000 0.818 70 A HN 0.460 nan 8.150 nan 0.000 0.453 71 c N -2.402 116.010 118.600 -0.312 0.000 3.637 71 c HA 0.424 4.994 4.570 -0.000 0.000 0.439 71 c C 1.634 175.294 174.090 -0.716 0.000 1.443 71 c CA -0.418 55.589 56.329 -0.535 0.000 2.037 71 c CB -0.518 41.682 42.510 -0.517 0.000 2.957 71 c HN 0.595 nan 8.230 nan 0.000 0.669 72 G N 0.723 109.289 108.800 -0.390 0.000 2.599 72 G HA2 0.489 4.449 3.960 -0.000 0.000 0.264 72 G HA3 0.489 4.449 3.960 -0.000 0.000 0.264 72 G C 0.091 174.880 174.900 -0.184 0.000 1.200 72 G CA 0.414 45.379 45.100 -0.225 0.000 0.896 72 G HN 0.643 nan 8.290 nan 0.000 0.536 73 A N 1.480 124.237 122.820 -0.104 0.000 2.566 73 A HA 0.430 4.750 4.320 -0.000 0.000 0.245 73 A C -1.136 176.404 177.584 -0.074 0.000 1.056 73 A CA -0.502 51.488 52.037 -0.078 0.000 0.757 73 A CB -0.415 18.561 19.000 -0.040 0.000 0.979 73 A HN 0.586 nan 8.150 nan 0.000 0.508 74 P HA 0.261 nan 4.420 nan 0.000 0.276 74 P C -0.655 176.620 177.300 -0.041 0.000 1.252 74 P CA -0.482 62.581 63.100 -0.061 0.000 0.802 74 P CB 0.589 32.255 31.700 -0.057 0.000 1.035 75 E N 1.341 121.518 120.200 -0.038 0.000 2.257 75 E HA 0.227 4.577 4.350 -0.000 0.000 0.278 75 E C 0.071 176.660 176.600 -0.019 0.000 1.049 75 E CA -0.080 56.303 56.400 -0.028 0.000 0.876 75 E CB 0.614 30.296 29.700 -0.030 0.000 1.035 75 E HN 0.237 nan 8.360 nan 0.000 0.419 76 R N 1.525 122.021 120.500 -0.007 0.000 2.686 76 R HA 0.295 4.635 4.340 -0.000 0.000 0.286 76 R C -0.357 175.951 176.300 0.012 0.000 0.969 76 R CA -0.950 55.155 56.100 0.008 0.000 0.898 76 R CB 1.771 32.089 30.300 0.029 0.000 1.183 76 R HN 0.393 nan 8.270 nan 0.000 0.456 77 V N -0.121 119.791 119.914 -0.002 0.000 2.872 77 V HA 0.099 4.219 4.120 -0.000 0.000 0.307 77 V C 0.270 176.375 176.094 0.019 0.000 1.072 77 V CA -0.154 62.124 62.300 -0.036 0.000 1.148 77 V CB 0.621 32.371 31.823 -0.120 0.000 0.954 77 V HN 0.933 nan 8.190 nan 0.000 0.490 78 N N 2.217 120.918 118.700 0.002 0.000 2.841 78 N HA 0.263 5.003 4.740 -0.000 0.000 0.257 78 N C -0.521 174.974 175.510 -0.025 0.000 1.396 78 N CA -0.259 52.843 53.050 0.086 0.000 0.823 78 N CB 0.511 39.058 38.487 0.100 0.000 1.162 78 N HN 0.979 nan 8.380 nan 0.000 0.503 79 D N 1.249 121.503 120.400 -0.242 0.000 2.623 79 D HA 0.082 4.722 4.640 -0.000 0.000 0.252 79 D C -0.483 175.631 176.300 -0.310 0.000 1.294 79 D CA -0.392 53.459 54.000 -0.249 0.000 0.824 79 D CB -0.658 39.988 40.800 -0.256 0.000 1.070 79 D HN 0.149 nan 8.370 nan 0.000 0.487 80 F N 1.733 121.668 119.950 -0.025 0.000 2.427 80 F HA 0.255 4.782 4.527 -0.000 0.000 0.352 80 F C 1.316 177.101 175.800 -0.025 0.000 1.100 80 F CA -0.445 57.540 58.000 -0.024 0.000 1.191 80 F CB 0.840 39.823 39.000 -0.029 0.000 1.128 80 F HN -0.238 nan 8.300 nan 0.000 0.533 81 E N 1.518 121.800 120.200 0.137 0.000 2.343 81 E HA 0.319 4.669 4.350 -0.000 0.000 0.269 81 E C -0.269 176.372 176.600 0.067 0.000 1.047 81 E CA -0.524 55.919 56.400 0.071 0.000 0.874 81 E CB 1.135 30.863 29.700 0.047 0.000 1.033 81 E HN 0.646 nan 8.360 nan 0.000 0.409 82 S N 0.789 116.512 115.700 0.038 0.000 2.767 82 S HA 0.684 5.154 4.470 -0.000 0.000 0.300 82 S C 0.082 174.702 174.600 0.034 0.000 1.123 82 S CA -0.982 57.228 58.200 0.017 0.000 0.992 82 S CB 1.282 64.476 63.200 -0.010 0.000 1.138 82 S HN 0.609 nan 8.310 nan 0.000 0.550 83 A N 0.403 123.243 122.820 0.034 0.000 2.507 83 A HA 0.267 4.587 4.320 -0.000 0.000 0.235 83 A C 0.137 177.776 177.584 0.092 0.000 1.070 83 A CA -0.067 52.017 52.037 0.079 0.000 0.768 83 A CB -0.726 18.347 19.000 0.120 0.000 1.011 83 A HN 0.900 nan 8.150 nan 0.000 0.502 84 D N 0.812 121.267 120.400 0.092 0.000 2.412 84 D HA 0.043 4.683 4.640 -0.000 0.000 0.257 84 D C 0.661 177.034 176.300 0.122 0.000 1.217 84 D CA 0.197 54.256 54.000 0.098 0.000 0.897 84 D CB -0.090 40.751 40.800 0.068 0.000 1.132 84 D HN 0.413 nan 8.370 nan 0.000 0.493 85 F N 4.639 124.598 119.950 0.014 0.000 2.095 85 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 85 F C 1.871 177.698 175.800 0.046 0.000 1.104 85 F CA 1.493 59.501 58.000 0.014 0.000 1.232 85 F CB 0.055 39.050 39.000 -0.009 0.000 0.987 85 F HN 0.369 nan 8.300 nan 0.000 0.475 86 K N -0.699 119.687 120.400 -0.024 0.000 2.032 86 K HA -0.170 4.149 4.320 -0.000 0.000 0.209 86 K C 2.031 178.553 176.600 -0.130 0.000 1.048 86 K CA 2.207 58.431 56.287 -0.106 0.000 0.927 86 K CB -0.553 31.965 32.500 0.031 0.000 0.712 86 K HN 0.496 nan 8.250 nan 0.000 0.441 87 T N -3.523 110.996 114.554 -0.059 0.000 3.040 87 T HA 0.070 4.420 4.350 -0.000 0.000 0.252 87 T C 1.883 176.562 174.700 -0.034 0.000 1.064 87 T CA 0.631 62.705 62.100 -0.042 0.000 1.110 87 T CB 0.468 69.329 68.868 -0.011 0.000 0.921 87 T HN 0.198 nan 8.240 nan 0.000 0.480 88 G N -0.577 108.219 108.800 -0.007 0.000 2.796 88 G HA2 0.178 4.138 3.960 -0.000 0.000 0.210 88 G HA3 0.178 4.138 3.960 -0.000 0.000 0.210 88 G C 1.248 176.231 174.900 0.137 0.000 1.146 88 G CA 0.633 45.782 45.100 0.082 0.000 0.779 88 G HN 0.597 nan 8.290 nan 0.000 0.535 89 c N -1.347 117.237 118.600 -0.028 0.000 3.484 89 c HA 0.319 4.889 4.570 -0.000 0.000 0.543 89 c C 2.057 176.101 174.090 -0.078 0.000 1.395 89 c CA -0.050 56.290 56.329 0.018 0.000 2.412 89 c CB 0.634 43.130 42.510 -0.024 0.000 3.532 89 c HN 0.509 nan 8.230 nan 0.000 0.584 90 E N 1.563 121.479 120.200 -0.474 0.000 2.051 90 E HA -0.011 4.339 4.350 -0.000 0.000 0.189 90 E C -1.721 174.814 176.600 -0.109 0.000 0.979 90 E CA 0.726 56.889 56.400 -0.395 0.000 0.803 90 E CB -0.510 28.835 29.700 -0.591 0.000 0.761 90 E HN 0.443 nan 8.360 nan 0.000 0.451 91 P HA -0.002 nan 4.420 nan 0.000 0.266 91 P C -1.067 176.205 177.300 -0.046 0.000 1.195 91 P CA 0.203 63.262 63.100 -0.068 0.000 0.768 91 P CB 1.032 32.682 31.700 -0.083 0.000 0.838 92 A N 2.889 125.659 122.820 -0.084 0.000 2.406 92 A HA 0.462 4.782 4.320 -0.000 0.000 0.243 92 A C 0.533 177.873 177.584 -0.408 0.000 1.082 92 A CA 0.048 51.986 52.037 -0.164 0.000 0.786 92 A CB -0.419 18.492 19.000 -0.148 0.000 1.029 92 A HN 0.627 nan 8.150 nan 0.000 0.495 93 A N 0.793 123.089 122.820 -0.874 0.000 2.498 93 A HA 0.434 4.754 4.320 -0.000 0.000 0.239 93 A C -0.015 177.127 177.584 -0.736 0.000 1.068 93 A CA 0.415 51.664 52.037 -1.314 0.000 0.766 93 A CB -0.041 17.687 19.000 -2.120 0.000 1.003 93 A HN 0.807 nan 8.150 nan 0.000 0.497 94 D N 1.256 121.293 120.400 -0.605 0.000 2.620 94 D HA 0.387 5.027 4.640 -0.000 0.000 0.252 94 D C 0.556 176.939 176.300 0.138 0.000 1.207 94 D CA -0.312 53.581 54.000 -0.178 0.000 0.884 94 D CB 1.597 42.331 40.800 -0.110 0.000 1.262 94 D HN 0.216 nan 8.370 nan 0.000 0.552 95 S N 1.502 117.317 115.700 0.192 0.000 2.453 95 S HA 0.331 4.801 4.470 -0.000 0.000 0.231 95 S C 1.183 175.906 174.600 0.204 0.000 1.005 95 S CA 0.626 59.016 58.200 0.317 0.000 0.949 95 S CB -0.353 62.937 63.200 0.150 0.000 0.774 95 S HN 0.929 nan 8.310 nan 0.000 0.510 96 G N 0.724 109.609 108.800 0.142 0.000 2.584 96 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.229 96 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.229 96 G C 0.580 175.472 174.900 -0.014 0.000 1.320 96 G CA -0.005 45.133 45.100 0.064 0.000 0.891 96 G HN 0.248 nan 8.290 nan 0.000 0.573 97 S N -1.001 114.671 115.700 -0.045 0.000 2.514 97 S HA 0.228 4.697 4.470 -0.000 0.000 0.223 97 S C 1.398 175.955 174.600 -0.072 0.000 1.046 97 S CA 0.779 58.951 58.200 -0.047 0.000 0.914 97 S CB -0.046 63.135 63.200 -0.032 0.000 0.807 97 S HN 0.853 nan 8.310 nan 0.000 0.497 98 c N 1.801 120.332 118.600 -0.114 0.000 2.639 98 c HA 0.589 5.159 4.570 -0.000 0.000 0.360 98 c C 1.540 175.557 174.090 -0.122 0.000 1.351 98 c CA -0.436 55.820 56.329 -0.122 0.000 2.408 98 c CB 0.239 42.653 42.510 -0.160 0.000 2.517 98 c HN 0.506 nan 8.230 nan 0.000 0.696 99 A N 0.506 123.265 122.820 -0.101 0.000 2.701 99 A HA 0.535 4.855 4.320 -0.000 0.000 0.297 99 A C 0.714 178.246 177.584 -0.087 0.000 1.197 99 A CA 0.194 52.181 52.037 -0.083 0.000 0.963 99 A CB -0.603 18.362 19.000 -0.057 0.000 1.175 99 A HN 1.056 nan 8.150 nan 0.000 0.531 100 G N -1.141 107.587 108.800 -0.121 0.000 2.572 100 G HA2 0.445 4.405 3.960 -0.000 0.000 0.261 100 G HA3 0.445 4.405 3.960 -0.000 0.000 0.261 100 G C -0.130 174.708 174.900 -0.104 0.000 1.197 100 G CA -0.233 44.801 45.100 -0.111 0.000 0.870 100 G HN 0.277 nan 8.290 nan 0.000 0.548 101 Q N -0.142 119.611 119.800 -0.078 0.000 2.628 101 Q HA 0.338 4.678 4.340 -0.000 0.000 0.397 101 Q C -0.301 175.659 176.000 -0.066 0.000 0.916 101 Q CA -0.095 55.666 55.803 -0.069 0.000 1.071 101 Q CB 0.735 29.442 28.738 -0.052 0.000 1.367 101 Q HN 0.390 nan 8.270 nan 0.000 0.404 102 L N 0.841 122.022 121.223 -0.070 0.000 2.290 102 L HA 0.301 4.640 4.340 -0.000 0.000 0.284 102 L C 0.513 177.316 176.870 -0.113 0.000 1.078 102 L CA -0.383 54.428 54.840 -0.047 0.000 0.815 102 L CB 0.940 43.013 42.059 0.024 0.000 1.162 102 L HN 0.318 nan 8.230 nan 0.000 0.435 103 E N 4.674 124.805 120.200 -0.116 0.000 2.217 103 E HA 0.191 4.540 4.350 -0.000 0.000 0.279 103 E C -0.675 175.779 176.600 -0.243 0.000 1.068 103 E CA -0.547 55.726 56.400 -0.213 0.000 0.882 103 E CB 0.497 30.104 29.700 -0.155 0.000 1.039 103 E HN 0.383 nan 8.360 nan 0.000 0.418 104 R N 3.568 123.764 120.500 -0.507 0.000 2.919 104 R HA 0.438 4.778 4.340 -0.000 0.000 0.260 104 R C -1.198 174.924 176.300 -0.297 0.000 1.067 104 R CA -0.727 55.134 56.100 -0.398 0.000 1.003 104 R CB 0.796 30.711 30.300 -0.641 0.000 1.192 104 R HN 0.517 nan 8.270 nan 0.000 0.488 105 W N 1.275 122.712 121.300 0.228 0.000 2.689 105 W HA 0.510 5.170 4.660 -0.000 0.000 0.340 105 W C -0.289 176.659 176.519 0.716 0.000 1.060 105 W CA -0.553 57.060 57.345 0.448 0.000 1.218 105 W CB 0.936 30.562 29.460 0.277 0.000 1.410 105 W HN 0.408 nan 8.180 nan 0.000 0.528 106 F N 1.152 121.478 119.950 0.626 0.000 2.601 106 F HA 0.557 5.084 4.527 -0.000 0.000 0.309 106 F C -1.609 174.407 175.800 0.358 0.000 1.089 106 F CA -2.451 55.797 58.000 0.413 0.000 0.940 106 F CB 0.660 39.673 39.000 0.021 0.000 1.273 106 F HN 0.335 nan 8.300 nan 0.000 0.450 107 Y N 3.658 123.996 120.300 0.063 0.000 2.359 107 Y HA 0.334 4.884 4.550 -0.000 0.000 0.334 107 Y C -0.219 175.547 175.900 -0.224 0.000 1.058 107 Y CA -0.254 57.779 58.100 -0.111 0.000 1.244 107 Y CB 0.408 38.897 38.460 0.049 0.000 1.187 107 Y HN 0.791 nan 8.280 nan 0.000 0.510 108 N N 5.557 123.663 118.700 -0.989 0.000 2.439 108 N HA 0.094 4.834 4.740 -0.000 0.000 0.249 108 N C 0.445 175.515 175.510 -0.733 0.000 1.003 108 N CA 0.010 52.670 53.050 -0.650 0.000 0.942 108 N CB 1.304 39.470 38.487 -0.534 0.000 1.115 108 N HN 0.676 nan 8.380 nan 0.000 0.505 109 V N 4.090 123.813 119.914 -0.317 0.000 2.392 109 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 109 V C 2.167 178.230 176.094 -0.052 0.000 1.059 109 V CA 1.846 64.108 62.300 -0.064 0.000 1.051 109 V CB -0.355 31.568 31.823 0.166 0.000 0.658 109 V HN 0.696 nan 8.190 nan 0.000 0.455 110 Q N 0.372 120.137 119.800 -0.059 0.000 1.993 110 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 110 Q C 2.445 178.412 176.000 -0.055 0.000 0.984 110 Q CA 2.170 57.956 55.803 -0.028 0.000 0.837 110 Q CB -0.434 28.297 28.738 -0.012 0.000 0.902 110 Q HN 0.762 nan 8.270 nan 0.000 0.423 111 S N -0.897 114.736 115.700 -0.112 0.000 2.470 111 S HA 0.129 4.599 4.470 -0.000 0.000 0.225 111 S C 1.545 176.084 174.600 -0.102 0.000 1.006 111 S CA 0.555 58.699 58.200 -0.095 0.000 0.934 111 S CB 0.270 63.411 63.200 -0.098 0.000 0.778 111 S HN 0.595 nan 8.310 nan 0.000 0.517 112 G N 0.775 109.456 108.800 -0.198 0.000 2.143 112 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 112 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 112 G C -0.298 174.577 174.900 -0.042 0.000 0.991 112 G CA 0.323 45.372 45.100 -0.085 0.000 0.689 112 G HN 0.566 nan 8.290 nan 0.000 0.522 113 E N -0.847 119.220 120.200 -0.223 0.000 2.256 113 E HA 0.501 4.851 4.350 -0.000 0.000 0.267 113 E C -0.108 176.398 176.600 -0.157 0.000 0.892 113 E CA -0.676 55.672 56.400 -0.086 0.000 0.775 113 E CB 1.626 31.293 29.700 -0.056 0.000 1.207 113 E HN 0.147 nan 8.360 nan 0.000 0.420 114 c N 1.976 120.602 118.600 0.043 0.000 2.576 114 c HA 0.285 4.854 4.570 -0.000 0.000 0.401 114 c C 0.607 174.822 174.090 0.208 0.000 1.314 114 c CA -0.114 56.275 56.329 0.100 0.000 1.855 114 c CB -0.811 41.810 42.510 0.185 0.000 2.537 114 c HN 0.571 nan 8.230 nan 0.000 0.578 115 E N 0.543 120.758 120.200 0.024 0.000 2.359 115 E HA 0.472 4.822 4.350 -0.000 0.000 0.266 115 E C -0.391 176.249 176.600 0.068 0.000 0.920 115 E CA -0.506 55.923 56.400 0.049 0.000 0.788 115 E CB 1.685 31.317 29.700 -0.114 0.000 1.279 115 E HN 0.712 nan 8.360 nan 0.000 0.438 116 T N -0.712 113.680 114.554 -0.269 0.000 2.910 116 T HA 0.566 4.916 4.350 -0.000 0.000 0.293 116 T C -0.359 174.418 174.700 0.128 0.000 1.015 116 T CA -0.581 61.249 62.100 -0.450 0.000 1.094 116 T CB 0.147 68.584 68.868 -0.719 0.000 0.968 116 T HN 0.405 nan 8.240 nan 0.000 0.521 117 F N -0.254 119.639 119.950 -0.096 0.000 2.643 117 F HA 0.741 5.268 4.527 -0.000 0.000 0.314 117 F C -1.558 174.200 175.800 -0.071 0.000 1.096 117 F CA -1.868 56.086 58.000 -0.077 0.000 0.953 117 F CB 0.815 39.719 39.000 -0.159 0.000 1.345 117 F HN 0.441 nan 8.300 nan 0.000 0.468 118 V N 2.817 122.671 119.914 -0.100 0.000 2.432 118 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 118 V C -1.089 174.956 176.094 -0.082 0.000 1.043 118 V CA -0.517 61.688 62.300 -0.159 0.000 0.925 118 V CB 0.683 32.472 31.823 -0.056 0.000 0.985 118 V HN 0.771 nan 8.190 nan 0.000 0.466 119 Y N 3.129 123.229 120.300 -0.334 0.000 2.377 119 Y HA 0.634 5.184 4.550 -0.000 0.000 0.339 119 Y C 1.141 176.991 175.900 -0.083 0.000 1.011 119 Y CA -0.572 57.424 58.100 -0.173 0.000 1.093 119 Y CB 2.075 40.371 38.460 -0.274 0.000 1.201 119 Y HN 0.619 nan 8.280 nan 0.000 0.455 120 G N 2.009 110.492 108.800 -0.528 0.000 2.422 120 G HA2 0.224 4.184 3.960 -0.000 0.000 0.218 120 G HA3 0.224 4.184 3.960 -0.000 0.000 0.218 120 G C 1.035 175.570 174.900 -0.609 0.000 1.140 120 G CA 0.662 45.475 45.100 -0.478 0.000 0.775 120 G HN 1.656 nan 8.290 nan 0.000 0.545 121 G N -2.029 106.040 108.800 -1.218 0.000 2.284 121 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.201 121 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.201 121 G C 0.329 175.011 174.900 -0.364 0.000 0.998 121 G CA 0.367 45.091 45.100 -0.625 0.000 0.651 121 G HN 1.515 nan 8.290 nan 0.000 0.489 122 c N -1.004 117.352 118.600 -0.407 0.000 2.888 122 c HA 1.013 5.583 4.570 -0.000 0.000 0.308 122 c C 1.308 175.423 174.090 0.041 0.000 1.213 122 c CA 0.208 56.498 56.329 -0.066 0.000 1.461 122 c CB 1.338 43.810 42.510 -0.064 0.000 1.934 122 c HN 2.516 nan 8.230 nan 0.000 0.474 123 G N 1.369 110.251 108.800 0.137 0.000 2.593 123 G HA2 0.489 4.449 3.960 -0.000 0.000 0.237 123 G HA3 0.489 4.449 3.960 -0.000 0.000 0.237 123 G C 0.716 175.763 174.900 0.244 0.000 1.312 123 G CA 0.873 46.056 45.100 0.139 0.000 0.896 123 G HN 3.392 nan 8.290 nan 0.000 0.574 124 G N -0.936 107.962 108.800 0.163 0.000 2.615 124 G HA2 0.253 4.213 3.960 -0.000 0.000 0.218 124 G HA3 0.253 4.213 3.960 -0.000 0.000 0.218 124 G C 0.004 174.911 174.900 0.013 0.000 1.339 124 G CA 0.807 45.977 45.100 0.117 0.000 0.884 124 G HN 2.468 nan 8.290 nan 0.000 0.559 125 N N -0.996 117.669 118.700 -0.059 0.000 3.002 125 N HA 0.500 5.239 4.740 -0.000 0.000 0.331 125 N C -0.256 175.180 175.510 -0.123 0.000 1.384 125 N CA -0.383 52.619 53.050 -0.080 0.000 0.780 125 N CB 1.259 39.693 38.487 -0.088 0.000 1.492 125 N HN 0.322 nan 8.380 nan 0.000 0.608 126 D N -0.481 119.853 120.400 -0.110 0.000 2.347 126 D HA -0.041 4.599 4.640 -0.000 0.000 0.215 126 D C -0.083 176.063 176.300 -0.256 0.000 0.976 126 D CA 0.763 54.674 54.000 -0.147 0.000 0.884 126 D CB -0.495 40.269 40.800 -0.060 0.000 0.915 126 D HN 0.414 nan 8.370 nan 0.000 0.526 127 N N 1.772 120.373 118.700 -0.165 0.000 3.245 127 N HA -0.008 4.732 4.740 -0.000 0.000 0.296 127 N C -1.203 174.232 175.510 -0.124 0.000 1.254 127 N CA 0.009 53.020 53.050 -0.065 0.000 1.190 127 N CB -0.690 37.845 38.487 0.081 0.000 1.460 127 N HN -0.121 nan 8.380 nan 0.000 0.538 128 N N 2.304 120.689 118.700 -0.526 0.000 2.812 128 N HA 0.109 4.849 4.740 -0.000 0.000 0.262 128 N C -2.029 173.172 175.510 -0.516 0.000 1.241 128 N CA -0.230 52.685 53.050 -0.224 0.000 0.854 128 N CB 0.059 38.388 38.487 -0.263 0.000 1.506 128 N HN 0.055 nan 8.380 nan 0.000 0.576 129 Y N 0.537 120.985 120.300 0.247 0.000 2.536 129 Y HA 0.392 4.942 4.550 -0.000 0.000 0.347 129 Y C 1.421 177.464 175.900 0.238 0.000 1.000 129 Y CA -0.780 57.436 58.100 0.192 0.000 1.051 129 Y CB 1.825 40.393 38.460 0.180 0.000 1.259 129 Y HN 0.340 nan 8.280 nan 0.000 0.468 130 E N 0.629 121.014 120.200 0.309 0.000 2.435 130 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 130 E C -0.252 176.505 176.600 0.262 0.000 1.029 130 E CA 0.576 57.124 56.400 0.246 0.000 0.865 130 E CB 0.352 30.139 29.700 0.144 0.000 0.833 130 E HN 0.539 nan 8.360 nan 0.000 0.510 131 S N -1.031 114.735 115.700 0.110 0.000 2.579 131 S HA 0.207 4.677 4.470 -0.000 0.000 0.272 131 S C 0.479 174.591 174.600 -0.813 0.000 1.141 131 S CA -0.950 57.081 58.200 -0.281 0.000 0.843 131 S CB 2.261 65.355 63.200 -0.176 0.000 1.122 131 S HN 0.062 nan 8.310 nan 0.000 0.468 132 E N 1.082 120.319 120.200 -1.604 0.000 2.058 132 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 132 E C 1.422 177.659 176.600 -0.605 0.000 0.997 132 E CA 2.149 57.669 56.400 -1.467 0.000 0.801 132 E CB -0.211 28.562 29.700 -1.546 0.000 0.746 132 E HN 0.852 nan 8.360 nan 0.000 0.450 133 E N 0.539 120.465 120.200 -0.457 0.000 2.150 133 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 133 E C 2.026 178.485 176.600 -0.235 0.000 0.985 133 E CA 1.182 57.415 56.400 -0.279 0.000 0.814 133 E CB -0.237 29.333 29.700 -0.217 0.000 0.752 133 E HN 0.339 nan 8.360 nan 0.000 0.466 134 E N 0.587 120.651 120.200 -0.226 0.000 2.072 134 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 134 E C 1.957 178.343 176.600 -0.357 0.000 0.985 134 E CA 1.250 57.529 56.400 -0.202 0.000 0.801 134 E CB -0.153 29.496 29.700 -0.084 0.000 0.750 134 E HN 0.404 nan 8.360 nan 0.000 0.452 135 c N 1.127 119.493 118.600 -0.390 0.000 2.432 135 c HA -0.115 4.455 4.570 -0.000 0.000 0.277 135 c C 2.433 176.333 174.090 -0.318 0.000 1.249 135 c CA 1.467 57.491 56.329 -0.508 0.000 1.725 135 c CB -0.918 41.539 42.510 -0.087 0.000 2.028 135 c HN 0.494 nan 8.230 nan 0.000 0.477 136 E N -0.131 119.940 120.200 -0.214 0.000 2.110 136 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 136 E C 1.943 178.440 176.600 -0.171 0.000 0.988 136 E CA 1.294 57.603 56.400 -0.150 0.000 0.804 136 E CB -0.281 29.342 29.700 -0.128 0.000 0.745 136 E HN 0.617 nan 8.360 nan 0.000 0.458 137 L N 0.666 121.773 121.223 -0.193 0.000 1.994 137 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 137 L C 2.313 179.085 176.870 -0.164 0.000 1.071 137 L CA 1.685 56.426 54.840 -0.166 0.000 0.745 137 L CB -0.406 41.556 42.059 -0.162 0.000 0.892 137 L HN 0.146 nan 8.230 nan 0.000 0.431 138 V N -5.208 114.573 119.914 -0.221 0.000 3.506 138 V HA -0.002 4.118 4.120 -0.000 0.000 0.263 138 V C 1.811 177.800 176.094 -0.175 0.000 1.203 138 V CA 0.993 63.184 62.300 -0.182 0.000 1.133 138 V CB -0.575 31.132 31.823 -0.192 0.000 0.802 138 V HN 0.501 nan 8.190 nan 0.000 0.459 139 c N -0.315 118.136 118.600 -0.248 0.000 3.270 139 c HA 0.350 4.920 4.570 -0.000 0.000 0.369 139 c C 1.845 175.668 174.090 -0.444 0.000 1.326 139 c CA -0.051 56.092 56.329 -0.310 0.000 1.846 139 c CB -0.213 42.093 42.510 -0.340 0.000 2.534 139 c HN 0.477 nan 8.230 nan 0.000 0.649 140 K N 1.518 121.740 120.400 -0.296 0.000 2.570 140 K HA 0.223 4.543 4.320 -0.000 0.000 0.210 140 K C -0.396 176.118 176.600 -0.143 0.000 1.048 140 K CA 0.197 56.353 56.287 -0.218 0.000 1.167 140 K CB -0.033 32.412 32.500 -0.091 0.000 0.892 140 K HN 0.520 nan 8.250 nan 0.000 0.480 141 N N 0.278 118.891 118.700 -0.145 0.000 2.455 141 N HA 0.361 5.101 4.740 -0.000 0.000 0.278 141 N C -0.675 174.775 175.510 -0.100 0.000 1.291 141 N CA -0.645 52.346 53.050 -0.099 0.000 0.780 141 N CB 1.699 40.144 38.487 -0.069 0.000 1.520 141 N HN -0.086 nan 8.380 nan 0.000 0.486 142 M N 0.000 119.553 119.600 -0.079 0.000 2.572 142 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 142 M CA 0.000 55.255 55.300 -0.076 0.000 0.988 142 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 142 M HN 0.000 nan 8.290 nan 0.000 0.411