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 1jb5_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FINHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDEFRLAL HNF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.422 176.600 -0.297 0.000 0.988 4 K CA 0.000 56.175 56.287 -0.186 0.000 0.838 4 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 5 P HA 0.043 nan 4.420 nan 0.000 0.268 5 P C 0.709 177.570 177.300 -0.731 0.000 1.208 5 P CA -0.038 62.601 63.100 -0.769 0.000 0.777 5 P CB 0.485 31.314 31.700 -1.452 0.000 0.875 6 I N 2.189 122.423 120.570 -0.560 0.000 2.151 6 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 6 I C 1.678 177.628 176.117 -0.278 0.000 1.080 6 I CA 1.487 62.609 61.300 -0.296 0.000 1.339 6 I CB -0.917 37.031 38.000 -0.088 0.000 1.039 6 I HN 0.596 nan 8.210 nan 0.000 0.409 7 W N 0.797 122.038 121.300 -0.098 0.000 2.392 7 W HA -0.093 4.567 4.660 -0.000 0.000 0.279 7 W C 2.077 178.463 176.519 -0.222 0.000 1.225 7 W CA 1.305 58.553 57.345 -0.161 0.000 1.233 7 W CB -1.295 28.116 29.460 -0.081 0.000 1.122 7 W HN 0.272 nan 8.180 nan 0.000 0.561 8 E N 0.437 120.316 120.200 -0.535 0.000 2.112 8 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 8 E C 2.242 178.627 176.600 -0.358 0.000 0.979 8 E CA 1.247 57.455 56.400 -0.321 0.000 0.814 8 E CB -0.186 29.339 29.700 -0.292 0.000 0.762 8 E HN 0.478 nan 8.360 nan 0.000 0.460 9 Q N 0.213 119.813 119.800 -0.333 0.000 2.050 9 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 9 Q C 2.326 178.160 176.000 -0.277 0.000 0.980 9 Q CA 1.340 56.992 55.803 -0.253 0.000 0.840 9 Q CB -0.077 28.537 28.738 -0.206 0.000 0.898 9 Q HN 0.389 nan 8.270 nan 0.000 0.424 10 I N 0.606 120.973 120.570 -0.338 0.000 2.252 10 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 10 I C 2.399 178.241 176.117 -0.458 0.000 1.102 10 I CA 1.080 62.117 61.300 -0.438 0.000 1.385 10 I CB -0.618 36.958 38.000 -0.706 0.000 1.064 10 I HN 0.264 nan 8.210 nan 0.000 0.414 11 G N -0.032 108.438 108.800 -0.549 0.000 2.440 11 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.218 11 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.218 11 G C 1.773 176.330 174.900 -0.571 0.000 1.154 11 G CA 1.023 45.724 45.100 -0.665 0.000 0.767 11 G HN 0.339 nan 8.290 nan 0.000 0.552 12 S N 0.206 115.559 115.700 -0.579 0.000 2.355 12 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 12 S C 2.589 177.141 174.600 -0.081 0.000 1.031 12 S CA 1.369 59.466 58.200 -0.172 0.000 0.993 12 S CB -0.370 62.772 63.200 -0.098 0.000 0.859 12 S HN 0.412 nan 8.310 nan 0.000 0.453 13 S N 0.638 116.267 115.700 -0.119 0.000 2.359 13 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 13 S C 1.620 176.201 174.600 -0.032 0.000 1.035 13 S CA 1.413 59.571 58.200 -0.069 0.000 1.018 13 S CB -0.530 62.613 63.200 -0.095 0.000 0.876 13 S HN 0.510 nan 8.310 nan 0.000 0.448 14 F N 1.359 121.203 119.950 -0.177 0.000 2.102 14 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 14 F C 1.827 177.542 175.800 -0.143 0.000 1.105 14 F CA 1.421 59.340 58.000 -0.134 0.000 1.239 14 F CB -0.514 38.345 39.000 -0.235 0.000 0.991 14 F HN 0.207 nan 8.300 nan 0.000 0.474 15 I N 1.262 121.772 120.570 -0.101 0.000 2.118 15 I HA -0.368 3.801 4.170 -0.000 0.000 0.241 15 I C 2.499 178.567 176.117 -0.081 0.000 1.070 15 I CA 1.745 62.918 61.300 -0.211 0.000 1.327 15 I CB -1.218 36.816 38.000 0.056 0.000 1.034 15 I HN 0.358 nan 8.210 nan 0.000 0.405 16 N N -0.336 118.381 118.700 0.028 0.000 2.061 16 N HA -0.322 4.418 4.740 -0.000 0.000 0.193 16 N C 2.206 177.733 175.510 0.028 0.000 1.030 16 N CA 1.968 55.069 53.050 0.084 0.000 0.856 16 N CB -0.194 38.331 38.487 0.064 0.000 1.023 16 N HN 0.484 nan 8.380 nan 0.000 0.424 17 H N -0.479 118.484 119.070 -0.177 0.000 2.353 17 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 17 H C 1.950 177.100 175.328 -0.297 0.000 1.090 17 H CA 2.060 57.971 56.048 -0.229 0.000 1.327 17 H CB -0.697 28.892 29.762 -0.289 0.000 1.383 17 H HN 0.382 nan 8.280 nan 0.000 0.508 18 Y N -0.279 119.593 120.300 -0.714 0.000 2.145 18 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 18 Y C 1.726 177.357 175.900 -0.449 0.000 1.145 18 Y CA 1.949 59.597 58.100 -0.753 0.000 1.148 18 Y CB -0.540 37.342 38.460 -0.964 0.000 0.981 18 Y HN 0.289 nan 8.280 nan 0.000 0.507 19 Y N -0.758 119.541 120.300 -0.001 0.000 2.314 19 Y HA -0.197 4.353 4.550 -0.000 0.000 0.293 19 Y C 2.558 178.438 175.900 -0.033 0.000 1.129 19 Y CA 0.887 58.963 58.100 -0.040 0.000 1.201 19 Y CB -0.199 38.281 38.460 0.033 0.000 0.999 19 Y HN 0.141 nan 8.280 nan 0.000 0.541 20 Q N 0.124 119.958 119.800 0.056 0.000 2.119 20 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 20 Q C 1.962 177.928 176.000 -0.056 0.000 0.972 20 Q CA 1.204 57.022 55.803 0.024 0.000 0.847 20 Q CB -0.307 28.435 28.738 0.008 0.000 0.903 20 Q HN 0.357 nan 8.270 nan 0.000 0.433 21 L N -1.024 120.072 121.223 -0.212 0.000 2.072 21 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 21 L C 1.887 178.638 176.870 -0.198 0.000 1.079 21 L CA 1.461 56.138 54.840 -0.271 0.000 0.752 21 L CB -0.743 41.024 42.059 -0.486 0.000 0.906 21 L HN 0.279 nan 8.230 nan 0.000 0.436 22 F N 0.351 120.090 119.950 -0.351 0.000 2.134 22 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 22 F C 1.996 177.780 175.800 -0.026 0.000 1.097 22 F CA 1.541 59.389 58.000 -0.253 0.000 1.264 22 F CB 0.081 38.881 39.000 -0.333 0.000 1.001 22 F HN 0.172 nan 8.300 nan 0.000 0.479 23 D N -0.673 119.934 120.400 0.345 0.000 2.347 23 D HA -0.053 4.587 4.640 -0.000 0.000 0.213 23 D C 1.177 177.561 176.300 0.140 0.000 0.985 23 D CA 0.689 54.865 54.000 0.295 0.000 0.879 23 D CB -0.149 40.813 40.800 0.270 0.000 0.919 23 D HN 0.411 nan 8.370 nan 0.000 0.526 24 N N -0.523 118.213 118.700 0.060 0.000 2.272 24 N HA -0.031 4.709 4.740 -0.000 0.000 0.228 24 N C -0.414 175.076 175.510 -0.033 0.000 1.206 24 N CA 0.105 53.164 53.050 0.015 0.000 0.855 24 N CB 1.713 40.208 38.487 0.012 0.000 1.248 24 N HN -0.070 nan 8.380 nan 0.000 0.476 25 D N 0.574 120.924 120.400 -0.082 0.000 3.118 25 D HA 0.222 4.862 4.640 -0.000 0.000 0.286 25 D C 0.889 177.072 176.300 -0.195 0.000 1.255 25 D CA -0.171 53.759 54.000 -0.116 0.000 0.748 25 D CB 0.383 41.126 40.800 -0.095 0.000 1.332 25 D HN -0.120 nan 8.370 nan 0.000 0.575 26 R N -0.566 119.777 120.500 -0.262 0.000 2.140 26 R HA -0.141 4.199 4.340 -0.000 0.000 0.250 26 R C 1.403 177.512 176.300 -0.320 0.000 1.150 26 R CA 1.816 57.661 56.100 -0.424 0.000 0.966 26 R CB -0.419 29.563 30.300 -0.530 0.000 0.869 26 R HN 0.224 nan 8.270 nan 0.000 0.445 27 T N 1.175 115.595 114.554 -0.224 0.000 2.822 27 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 27 T C 1.640 176.263 174.700 -0.129 0.000 1.064 27 T CA 1.223 63.225 62.100 -0.163 0.000 1.131 27 T CB -0.097 68.699 68.868 -0.120 0.000 0.858 27 T HN 0.383 nan 8.240 nan 0.000 0.483 28 Q N -0.139 119.578 119.800 -0.137 0.000 2.451 28 Q HA 0.188 4.528 4.340 -0.000 0.000 0.206 28 Q C 2.109 178.043 176.000 -0.110 0.000 0.947 28 Q CA 0.235 55.976 55.803 -0.104 0.000 0.937 28 Q CB -0.149 28.527 28.738 -0.104 0.000 1.025 28 Q HN 0.524 nan 8.270 nan 0.000 0.511 29 L N -0.466 120.664 121.223 -0.155 0.000 2.131 29 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 29 L C 2.279 179.179 176.870 0.050 0.000 1.092 29 L CA 1.027 55.792 54.840 -0.125 0.000 0.759 29 L CB -0.684 41.280 42.059 -0.158 0.000 0.903 29 L HN 0.316 nan 8.230 nan 0.000 0.435 30 G N -0.087 108.765 108.800 0.086 0.000 2.475 30 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 30 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 30 G C 1.732 176.720 174.900 0.146 0.000 1.125 30 G CA 0.856 46.061 45.100 0.175 0.000 0.755 30 G HN 0.497 nan 8.290 nan 0.000 0.565 31 A N 0.874 123.734 122.820 0.066 0.000 2.076 31 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 31 A C 2.140 179.772 177.584 0.080 0.000 1.160 31 A CA 1.570 53.646 52.037 0.066 0.000 0.653 31 A CB -0.329 18.701 19.000 0.050 0.000 0.801 31 A HN 0.869 nan 8.150 nan 0.000 0.455 32 I N -5.004 115.582 120.570 0.027 0.000 3.875 32 I HA 0.359 4.529 4.170 -0.000 0.000 0.329 32 I C 0.028 176.095 176.117 -0.083 0.000 1.295 32 I CA -0.529 60.787 61.300 0.026 0.000 1.129 32 I CB -0.679 37.357 38.000 0.061 0.000 1.008 32 I HN 0.178 nan 8.210 nan 0.000 0.413 33 Y N 1.307 121.715 120.300 0.179 0.000 2.621 33 Y HA 0.759 5.309 4.550 -0.000 0.000 0.334 33 Y C 0.295 176.257 175.900 0.103 0.000 1.074 33 Y CA -1.296 56.896 58.100 0.153 0.000 1.149 33 Y CB 1.679 40.218 38.460 0.132 0.000 1.302 33 Y HN 0.022 nan 8.280 nan 0.000 0.501 34 I N -3.063 117.676 120.570 0.282 0.000 3.239 34 I HA 0.531 4.701 4.170 -0.000 0.000 0.314 34 I C -0.362 175.831 176.117 0.126 0.000 1.126 34 I CA -0.869 60.526 61.300 0.158 0.000 0.973 34 I CB 1.982 40.050 38.000 0.112 0.000 1.252 34 I HN 0.446 nan 8.210 nan 0.000 0.463 35 D N 2.043 122.492 120.400 0.081 0.000 2.133 35 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 35 D C 1.839 178.172 176.300 0.055 0.000 0.997 35 D CA 2.435 56.470 54.000 0.058 0.000 0.840 35 D CB 0.017 40.841 40.800 0.041 0.000 0.947 35 D HN 0.679 nan 8.370 nan 0.000 0.452 36 A N -0.152 122.705 122.820 0.062 0.000 2.278 36 A HA 0.188 4.508 4.320 -0.000 0.000 0.212 36 A C 0.974 178.603 177.584 0.075 0.000 1.213 36 A CA -0.080 51.992 52.037 0.058 0.000 0.840 36 A CB 0.095 19.125 19.000 0.049 0.000 0.866 36 A HN 0.038 nan 8.150 nan 0.000 0.489 37 S N -0.570 115.191 115.700 0.102 0.000 2.573 37 S HA 0.305 4.775 4.470 -0.000 0.000 0.277 37 S C -0.037 174.609 174.600 0.077 0.000 1.346 37 S CA 0.038 58.319 58.200 0.135 0.000 1.034 37 S CB 0.370 63.713 63.200 0.238 0.000 0.879 37 S HN 0.484 nan 8.310 nan 0.000 0.528 38 C N 2.779 122.137 119.300 0.097 0.000 2.626 38 C HA 0.782 5.242 4.460 -0.000 0.000 0.310 38 C C -0.478 174.579 174.990 0.112 0.000 1.191 38 C CA -0.784 58.286 59.018 0.086 0.000 1.517 38 C CB 0.926 28.718 27.740 0.087 0.000 2.102 38 C HN 0.805 nan 8.230 nan 0.000 0.479 39 L N 2.461 123.769 121.223 0.141 0.000 2.408 39 L HA 0.763 5.103 4.340 -0.000 0.000 0.268 39 L C -0.502 176.565 176.870 0.329 0.000 0.986 39 L CA 0.334 55.305 54.840 0.219 0.000 0.820 39 L CB 2.171 44.324 42.059 0.157 0.000 1.303 39 L HN 0.737 nan 8.230 nan 0.000 0.411 40 T N 4.553 119.306 114.554 0.332 0.000 2.864 40 T HA 0.307 4.657 4.350 -0.000 0.000 0.299 40 T C -1.522 173.456 174.700 0.462 0.000 1.011 40 T CA -0.083 62.222 62.100 0.342 0.000 0.975 40 T CB 0.701 69.687 68.868 0.198 0.000 0.962 40 T HN 0.575 nan 8.240 nan 0.000 0.448 41 W N 3.849 125.366 121.300 0.361 0.000 2.318 41 W HA 0.249 4.909 4.660 -0.000 0.000 0.315 41 W C -0.176 176.557 176.519 0.357 0.000 1.033 41 W CA -0.554 57.027 57.345 0.392 0.000 1.275 41 W CB 0.544 30.190 29.460 0.311 0.000 1.250 41 W HN 0.699 nan 8.180 nan 0.000 0.421 42 E N 3.372 123.672 120.200 0.166 0.000 2.269 42 E HA -0.237 4.113 4.350 -0.000 0.000 0.223 42 E C 1.050 177.755 176.600 0.173 0.000 1.244 42 E CA 1.796 58.270 56.400 0.123 0.000 0.713 42 E CB -1.200 28.616 29.700 0.193 0.000 1.178 42 E HN 1.031 nan 8.360 nan 0.000 0.370 43 G N -0.209 108.684 108.800 0.154 0.000 2.253 43 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.251 43 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.251 43 G C 0.286 175.258 174.900 0.121 0.000 0.998 43 G CA 0.512 45.682 45.100 0.116 0.000 0.621 43 G HN 0.373 nan 8.290 nan 0.000 0.524 44 Q N 0.969 120.892 119.800 0.206 0.000 2.288 44 Q HA 0.478 4.818 4.340 -0.000 0.000 0.258 44 Q C 0.100 176.093 176.000 -0.012 0.000 0.957 44 Q CA -0.001 55.856 55.803 0.090 0.000 0.919 44 Q CB 0.622 29.517 28.738 0.261 0.000 1.185 44 Q HN 0.565 nan 8.270 nan 0.000 0.408 45 Q N 2.387 122.032 119.800 -0.257 0.000 2.274 45 Q HA 0.345 4.685 4.340 -0.000 0.000 0.256 45 Q C -1.192 174.473 176.000 -0.559 0.000 0.927 45 Q CA -0.037 55.636 55.803 -0.216 0.000 0.939 45 Q CB 0.902 29.569 28.738 -0.120 0.000 1.201 45 Q HN 0.457 nan 8.270 nan 0.000 0.426 46 F N 1.941 121.917 119.950 0.043 0.000 2.532 46 F HA 0.266 4.792 4.527 -0.000 0.000 0.365 46 F C -0.162 175.632 175.800 -0.010 0.000 1.112 46 F CA -0.727 57.275 58.000 0.003 0.000 1.082 46 F CB 1.354 40.340 39.000 -0.023 0.000 1.319 46 F HN 0.346 nan 8.300 nan 0.000 0.457 47 Q N 1.845 121.692 119.800 0.078 0.000 2.274 47 Q HA 0.666 5.006 4.340 -0.000 0.000 0.256 47 Q C 0.280 176.309 176.000 0.048 0.000 0.927 47 Q CA -0.416 55.420 55.803 0.055 0.000 0.939 47 Q CB 1.933 30.685 28.738 0.024 0.000 1.201 47 Q HN 0.901 nan 8.270 nan 0.000 0.426 48 G N 1.568 110.391 108.800 0.037 0.000 2.712 48 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 48 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 48 G C -0.017 174.883 174.900 0.000 0.000 1.181 48 G CA -0.248 44.867 45.100 0.025 0.000 0.762 48 G HN 0.665 nan 8.290 nan 0.000 0.641 49 K N 0.821 121.221 120.400 -0.000 0.000 2.097 49 K HA 0.052 4.372 4.320 -0.000 0.000 0.206 49 K C 2.865 179.441 176.600 -0.039 0.000 1.049 49 K CA 2.324 58.595 56.287 -0.026 0.000 0.933 49 K CB -0.289 32.233 32.500 0.037 0.000 0.717 49 K HN 1.084 nan 8.250 nan 0.000 0.442 50 A N 1.112 123.925 122.820 -0.012 0.000 1.883 50 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 50 A C 2.356 179.926 177.584 -0.024 0.000 1.186 50 A CA 2.011 54.039 52.037 -0.016 0.000 0.624 50 A CB -0.940 18.060 19.000 -0.001 0.000 0.822 50 A HN 0.489 nan 8.150 nan 0.000 0.444 51 A N -0.181 122.647 122.820 0.013 0.000 1.902 51 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 51 A C 2.138 179.708 177.584 -0.023 0.000 1.181 51 A CA 1.525 53.611 52.037 0.081 0.000 0.623 51 A CB -0.617 18.495 19.000 0.186 0.000 0.818 51 A HN 0.512 nan 8.150 nan 0.000 0.443 52 I N -0.824 119.684 120.570 -0.103 0.000 2.179 52 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 52 I C 2.417 178.331 176.117 -0.337 0.000 1.088 52 I CA 1.403 62.529 61.300 -0.289 0.000 1.357 52 I CB -0.329 37.404 38.000 -0.445 0.000 1.051 52 I HN 0.257 nan 8.210 nan 0.000 0.409 53 V N 0.629 120.407 119.914 -0.227 0.000 2.515 53 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 53 V C 2.268 178.225 176.094 -0.228 0.000 1.058 53 V CA 2.010 64.195 62.300 -0.192 0.000 1.064 53 V CB -0.283 31.478 31.823 -0.103 0.000 0.675 53 V HN 0.417 nan 8.190 nan 0.000 0.461 54 E N -0.338 119.738 120.200 -0.208 0.000 2.072 54 E HA -0.232 4.118 4.350 -0.000 0.000 0.190 54 E C 2.182 178.591 176.600 -0.318 0.000 0.982 54 E CA 1.337 57.616 56.400 -0.201 0.000 0.803 54 E CB -0.075 29.557 29.700 -0.113 0.000 0.755 54 E HN 0.495 nan 8.360 nan 0.000 0.453 55 K N 1.325 121.429 120.400 -0.492 0.000 1.985 55 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 55 K C 1.955 178.123 176.600 -0.720 0.000 1.047 55 K CA 1.312 57.139 56.287 -0.766 0.000 0.932 55 K CB -0.598 30.982 32.500 -1.532 0.000 0.716 55 K HN 0.070 nan 8.250 nan 0.000 0.439 56 L N 0.520 121.330 121.223 -0.687 0.000 2.127 56 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 56 L C 1.951 178.446 176.870 -0.624 0.000 1.089 56 L CA 1.534 55.942 54.840 -0.721 0.000 0.757 56 L CB -0.355 41.361 42.059 -0.572 0.000 0.899 56 L HN 0.154 nan 8.230 nan 0.000 0.434 57 S N -1.493 113.938 115.700 -0.449 0.000 2.593 57 S HA 0.005 4.475 4.470 -0.000 0.000 0.217 57 S C 1.732 176.159 174.600 -0.288 0.000 0.966 57 S CA 0.310 58.307 58.200 -0.338 0.000 0.914 57 S CB 0.247 63.301 63.200 -0.243 0.000 0.776 57 S HN 0.290 nan 8.310 nan 0.000 0.523 58 S N 1.038 116.538 115.700 -0.333 0.000 2.540 58 S HA 0.301 4.771 4.470 -0.000 0.000 0.218 58 S C 0.066 174.520 174.600 -0.243 0.000 0.977 58 S CA -0.238 57.816 58.200 -0.243 0.000 0.918 58 S CB 0.062 63.133 63.200 -0.215 0.000 0.806 58 S HN 0.202 nan 8.310 nan 0.000 0.496 59 L N 2.904 123.893 121.223 -0.390 0.000 2.360 59 L HA 0.277 4.617 4.340 -0.000 0.000 0.276 59 L C -1.417 175.427 176.870 -0.044 0.000 1.121 59 L CA -1.642 52.967 54.840 -0.385 0.000 0.845 59 L CB -0.015 41.353 42.059 -1.151 0.000 1.143 59 L HN -0.059 nan 8.230 nan 0.000 0.452 60 P HA -0.216 nan 4.420 nan 0.000 0.214 60 P C 0.830 178.311 177.300 0.302 0.000 1.169 60 P CA 1.156 64.380 63.100 0.207 0.000 0.908 60 P CB -0.070 31.754 31.700 0.207 0.000 0.791 61 F N -1.422 118.541 119.950 0.023 0.000 2.670 61 F HA -0.264 4.263 4.527 0.000 0.000 0.194 61 F C 1.039 176.856 175.800 0.027 0.000 1.089 61 F CA -0.072 57.959 58.000 0.052 0.000 0.740 61 F CB -1.772 37.294 39.000 0.110 0.000 0.571 61 F HN 0.186 nan 8.300 nan 0.000 0.792 62 Q N 0.888 120.784 119.800 0.159 0.000 2.292 62 Q HA -0.038 4.302 4.340 -0.000 0.000 0.235 62 Q C 1.064 177.102 176.000 0.065 0.000 0.910 62 Q CA 0.706 56.561 55.803 0.087 0.000 0.952 62 Q CB -0.059 28.711 28.738 0.053 0.000 1.089 62 Q HN 0.765 nan 8.270 nan 0.000 0.431 63 K N -2.667 117.780 120.400 0.078 0.000 1.539 63 K HA 0.058 4.377 4.320 -0.000 0.000 0.108 63 K C 0.235 176.856 176.600 0.035 0.000 2.195 63 K CA -0.304 56.009 56.287 0.045 0.000 0.971 63 K CB -0.801 31.709 32.500 0.017 0.000 2.360 63 K HN 0.102 nan 8.250 nan 0.000 0.344 64 I N 3.479 124.070 120.570 0.036 0.000 3.045 64 I HA -0.069 4.101 4.170 -0.000 0.000 0.288 64 I C -0.747 175.404 176.117 0.057 0.000 1.238 64 I CA 0.620 61.907 61.300 -0.021 0.000 1.396 64 I CB 0.656 38.588 38.000 -0.114 0.000 1.355 64 I HN 0.348 nan 8.210 nan 0.000 0.601 65 Q N 4.950 124.740 119.800 -0.017 0.000 2.320 65 Q HA 0.360 4.699 4.340 -0.000 0.000 0.272 65 Q C -1.800 174.168 176.000 -0.053 0.000 1.023 65 Q CA -0.863 54.971 55.803 0.050 0.000 0.855 65 Q CB 1.632 30.402 28.738 0.053 0.000 1.367 65 Q HN 0.678 nan 8.270 nan 0.000 0.406 66 H N 0.636 119.696 119.070 -0.017 0.000 2.467 66 H HA 0.555 5.111 4.556 -0.000 0.000 0.331 66 H C -0.762 174.546 175.328 -0.034 0.000 1.120 66 H CA -0.157 55.829 56.048 -0.103 0.000 1.270 66 H CB 1.981 31.493 29.762 -0.417 0.000 1.466 66 H HN 0.597 nan 8.280 nan 0.000 0.504 67 S N 3.502 119.298 115.700 0.161 0.000 2.640 67 S HA 0.331 4.801 4.470 -0.000 0.000 0.320 67 S C -0.775 173.886 174.600 0.102 0.000 1.097 67 S CA -0.852 57.413 58.200 0.109 0.000 1.092 67 S CB -0.063 63.191 63.200 0.090 0.000 0.988 67 S HN 0.404 nan 8.310 nan 0.000 0.470 68 I N 5.478 126.079 120.570 0.051 0.000 2.363 68 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 68 I C 1.493 177.603 176.117 -0.012 0.000 1.075 68 I CA 0.173 61.482 61.300 0.015 0.000 1.333 68 I CB 0.140 38.177 38.000 0.062 0.000 1.415 68 I HN 0.600 nan 8.210 nan 0.000 0.502 69 T N 4.652 119.159 114.554 -0.079 0.000 2.976 69 T HA 0.272 4.622 4.350 -0.000 0.000 0.257 69 T C 0.743 175.400 174.700 -0.072 0.000 1.051 69 T CA 0.721 62.783 62.100 -0.062 0.000 1.141 69 T CB 0.360 69.188 68.868 -0.066 0.000 0.881 69 T HN 0.744 nan 8.240 nan 0.000 0.461 70 A N 1.289 124.032 122.820 -0.129 0.000 2.589 70 A HA 0.665 4.985 4.320 -0.000 0.000 0.296 70 A C -1.731 175.784 177.584 -0.115 0.000 1.062 70 A CA -1.043 50.932 52.037 -0.104 0.000 0.686 70 A CB 1.305 20.235 19.000 -0.118 0.000 1.282 70 A HN 0.288 nan 8.150 nan 0.000 0.404 71 Q N 1.144 120.891 119.800 -0.088 0.000 2.345 71 Q HA 0.709 5.049 4.340 -0.000 0.000 0.275 71 Q C -1.918 173.930 176.000 -0.254 0.000 1.063 71 Q CA -0.929 54.784 55.803 -0.150 0.000 0.819 71 Q CB 2.692 31.394 28.738 -0.060 0.000 1.356 71 Q HN 0.506 nan 8.270 nan 0.000 0.418 72 D N 1.817 121.995 120.400 -0.370 0.000 2.649 72 D HA 0.421 5.061 4.640 -0.000 0.000 0.249 72 D C -0.895 175.134 176.300 -0.451 0.000 1.112 72 D CA -0.369 53.456 54.000 -0.292 0.000 0.850 72 D CB 1.465 42.184 40.800 -0.135 0.000 1.399 72 D HN 0.455 nan 8.370 nan 0.000 0.503 73 H N 1.073 120.205 119.070 0.103 0.000 2.637 73 H HA 0.471 5.027 4.556 -0.000 0.000 0.363 73 H C -0.354 175.047 175.328 0.121 0.000 1.131 73 H CA -0.444 55.685 56.048 0.135 0.000 1.183 73 H CB 2.325 32.211 29.762 0.207 0.000 1.637 73 H HN 0.297 nan 8.280 nan 0.000 0.531 74 Q N 2.031 121.871 119.800 0.066 0.000 2.379 74 Q HA 0.346 4.686 4.340 -0.000 0.000 0.278 74 Q C -2.864 172.904 176.000 -0.387 0.000 1.068 74 Q CA -1.990 53.633 55.803 -0.301 0.000 0.816 74 Q CB 3.790 32.402 28.738 -0.210 0.000 1.387 74 Q HN 0.384 nan 8.270 nan 0.000 0.413 75 P HA 0.121 nan 4.420 nan 0.000 0.284 75 P C -0.760 176.390 177.300 -0.250 0.000 1.258 75 P CA -0.218 62.646 63.100 -0.393 0.000 0.824 75 P CB 1.441 32.810 31.700 -0.552 0.000 1.038 76 T N -1.892 112.599 114.554 -0.105 0.000 2.948 76 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 76 T C -1.885 172.785 174.700 -0.051 0.000 1.019 76 T CA -2.059 59.999 62.100 -0.071 0.000 1.013 76 T CB 0.478 69.333 68.868 -0.021 0.000 1.117 76 T HN 0.087 nan 8.240 nan 0.000 0.533 77 P HA -0.012 nan 4.420 nan 0.000 0.216 77 P C 0.403 177.700 177.300 -0.005 0.000 1.150 77 P CA 0.964 64.048 63.100 -0.026 0.000 0.837 77 P CB -0.053 31.634 31.700 -0.023 0.000 0.786 78 D N -1.429 118.973 120.400 0.004 0.000 2.352 78 D HA 0.098 4.738 4.640 -0.000 0.000 0.236 78 D C 0.136 176.458 176.300 0.036 0.000 1.148 78 D CA 0.191 54.201 54.000 0.016 0.000 0.844 78 D CB -0.705 40.103 40.800 0.014 0.000 0.933 78 D HN -0.129 nan 8.370 nan 0.000 0.507 79 S N -0.776 114.954 115.700 0.049 0.000 3.561 79 S HA -0.193 4.277 4.470 -0.000 0.000 0.318 79 S C 0.467 175.173 174.600 0.176 0.000 1.181 79 S CA 0.196 58.459 58.200 0.104 0.000 0.916 79 S CB -1.847 61.413 63.200 0.100 0.000 0.966 79 S HN 0.468 nan 8.310 nan 0.000 0.550 80 C N 0.817 120.196 119.300 0.132 0.000 2.325 80 C HA 0.745 5.205 4.460 -0.000 0.000 0.370 80 C C 0.758 175.829 174.990 0.136 0.000 1.217 80 C CA -0.733 58.396 59.018 0.184 0.000 2.254 80 C CB 0.526 28.330 27.740 0.106 0.000 2.282 80 C HN 0.596 nan 8.230 nan 0.000 0.564 81 I N 1.986 122.624 120.570 0.113 0.000 2.418 81 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 81 I C -0.481 175.649 176.117 0.022 0.000 1.008 81 I CA -0.099 61.208 61.300 0.012 0.000 1.104 81 I CB 1.116 39.031 38.000 -0.140 0.000 1.264 81 I HN 0.518 nan 8.210 nan 0.000 0.438 82 I N 5.576 126.163 120.570 0.029 0.000 2.354 82 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 82 I C -0.511 175.662 176.117 0.093 0.000 0.989 82 I CA 0.220 61.549 61.300 0.048 0.000 1.188 82 I CB 0.981 38.988 38.000 0.011 0.000 1.342 82 I HN 0.527 nan 8.210 nan 0.000 0.457 83 S N 8.447 124.237 115.700 0.151 0.000 2.521 83 S HA 0.576 5.046 4.470 -0.000 0.000 0.295 83 S C -0.633 174.051 174.600 0.140 0.000 1.098 83 S CA -0.731 57.571 58.200 0.170 0.000 0.999 83 S CB 1.946 65.350 63.200 0.341 0.000 1.034 83 S HN 0.599 nan 8.310 nan 0.000 0.483 84 M N 3.536 123.128 119.600 -0.013 0.000 2.190 84 M HA 0.482 4.962 4.480 -0.000 0.000 0.312 84 M C -1.674 174.606 176.300 -0.034 0.000 0.990 84 M CA -0.578 54.704 55.300 -0.031 0.000 0.927 84 M CB 1.377 33.913 32.600 -0.106 0.000 1.571 84 M HN 0.449 nan 8.290 nan 0.000 0.427 85 V N 4.939 124.898 119.914 0.076 0.000 2.581 85 V HA 0.673 4.793 4.120 -0.000 0.000 0.303 85 V C -0.577 175.422 176.094 -0.158 0.000 1.041 85 V CA -0.729 61.620 62.300 0.083 0.000 0.907 85 V CB 2.190 34.291 31.823 0.463 0.000 0.994 85 V HN 0.639 nan 8.190 nan 0.000 0.442 86 V N 2.774 122.453 119.914 -0.392 0.000 2.760 86 V HA 1.006 5.126 4.120 -0.000 0.000 0.309 86 V C 0.344 175.916 176.094 -0.869 0.000 1.077 86 V CA 0.629 62.416 62.300 -0.854 0.000 0.910 86 V CB 1.738 32.938 31.823 -1.039 0.000 1.008 86 V HN 1.183 nan 8.190 nan 0.000 0.424 87 G N 4.233 112.339 108.800 -1.156 0.000 2.450 87 G HA2 0.520 4.480 3.960 -0.000 0.000 0.273 87 G HA3 0.520 4.480 3.960 -0.000 0.000 0.273 87 G C -1.760 172.954 174.900 -0.310 0.000 1.221 87 G CA -0.208 44.546 45.100 -0.577 0.000 0.900 87 G HN 0.792 nan 8.290 nan 0.000 0.483 88 Q N -0.595 119.291 119.800 0.144 0.000 2.359 88 Q HA 0.666 5.006 4.340 -0.000 0.000 0.274 88 Q C -1.377 174.840 176.000 0.362 0.000 1.074 88 Q CA -1.038 54.956 55.803 0.318 0.000 0.810 88 Q CB 2.418 31.255 28.738 0.165 0.000 1.342 88 Q HN 0.873 nan 8.270 nan 0.000 0.427 89 L N -0.840 120.526 121.223 0.238 0.000 2.296 89 L HA 0.647 4.987 4.340 -0.000 0.000 0.286 89 L C -0.633 176.192 176.870 -0.075 0.000 1.023 89 L CA -0.516 54.267 54.840 -0.094 0.000 0.812 89 L CB 1.144 42.948 42.059 -0.425 0.000 1.223 89 L HN 0.546 nan 8.230 nan 0.000 0.421 90 K N 2.214 122.563 120.400 -0.084 0.000 2.245 90 K HA 0.959 5.279 4.320 -0.000 0.000 0.234 90 K C -0.829 175.720 176.600 -0.085 0.000 1.021 90 K CA -0.966 55.287 56.287 -0.057 0.000 0.898 90 K CB 1.856 34.346 32.500 -0.017 0.000 1.163 90 K HN 0.811 nan 8.250 nan 0.000 0.459 91 A N 1.755 124.540 122.820 -0.058 0.000 2.375 91 A HA 0.507 4.827 4.320 -0.000 0.000 0.295 91 A C -0.859 176.709 177.584 -0.027 0.000 1.066 91 A CA -0.610 51.394 52.037 -0.056 0.000 0.722 91 A CB 0.432 19.392 19.000 -0.065 0.000 1.206 91 A HN 0.822 nan 8.150 nan 0.000 0.435 92 D N 1.294 121.685 120.400 -0.015 0.000 4.100 92 D HA -0.200 4.440 4.640 -0.000 0.000 0.138 92 D C 0.470 176.769 176.300 -0.001 0.000 0.819 92 D CA 1.784 55.782 54.000 -0.004 0.000 1.117 92 D CB -0.394 40.403 40.800 -0.005 0.000 0.537 92 D HN 0.558 nan 8.370 nan 0.000 0.539 93 E N 0.556 120.755 120.200 -0.001 0.000 2.606 93 E HA 0.121 4.471 4.350 -0.000 0.000 0.224 93 E C -0.758 175.843 176.600 0.002 0.000 0.930 93 E CA 0.103 56.505 56.400 0.004 0.000 1.125 93 E CB 0.297 30.001 29.700 0.008 0.000 1.123 93 E HN 0.383 nan 8.360 nan 0.000 0.522 94 D N 2.514 122.912 120.400 -0.003 0.000 2.312 94 D HA 0.210 4.850 4.640 -0.000 0.000 0.252 94 D C -2.398 173.898 176.300 -0.008 0.000 1.150 94 D CA -1.891 52.107 54.000 -0.004 0.000 0.870 94 D CB 0.646 41.443 40.800 -0.006 0.000 1.153 94 D HN -0.186 nan 8.370 nan 0.000 0.457 95 P HA 0.001 nan 4.420 nan 0.000 0.261 95 P C 0.111 177.406 177.300 -0.008 0.000 1.173 95 P CA 0.466 63.566 63.100 0.001 0.000 0.760 95 P CB 0.625 32.330 31.700 0.009 0.000 0.783 96 I N 1.855 122.417 120.570 -0.013 0.000 4.971 96 I HA 0.317 4.487 4.170 -0.000 0.000 0.181 96 I C 1.152 177.271 176.117 0.003 0.000 1.364 96 I CA -0.957 60.330 61.300 -0.021 0.000 1.525 96 I CB -0.010 37.956 38.000 -0.057 0.000 1.501 96 I HN 0.245 nan 8.210 nan 0.000 0.555 97 M N 0.425 120.033 119.600 0.013 0.000 2.157 97 M HA 0.340 4.820 4.480 -0.000 0.000 0.304 97 M C 0.078 176.430 176.300 0.087 0.000 1.171 97 M CA 0.199 55.516 55.300 0.028 0.000 1.157 97 M CB 0.837 33.453 32.600 0.026 0.000 1.403 97 M HN 0.480 nan 8.290 nan 0.000 0.473 98 G N 0.680 109.521 108.800 0.068 0.000 2.488 98 G HA2 0.698 4.658 3.960 -0.000 0.000 0.318 98 G HA3 0.698 4.658 3.960 -0.000 0.000 0.318 98 G C -1.509 173.516 174.900 0.208 0.000 1.188 98 G CA -0.605 44.588 45.100 0.154 0.000 0.944 98 G HN 0.905 nan 8.290 nan 0.000 0.495 99 F N -1.560 118.457 119.950 0.113 0.000 2.773 99 F HA 0.722 5.249 4.527 -0.000 0.000 0.314 99 F C -0.977 174.812 175.800 -0.017 0.000 1.160 99 F CA -1.357 56.576 58.000 -0.110 0.000 0.920 99 F CB 1.266 40.139 39.000 -0.212 0.000 1.323 99 F HN 0.875 nan 8.300 nan 0.000 0.457 100 H N 0.095 119.058 119.070 -0.178 0.000 2.961 100 H HA 0.722 5.277 4.556 -0.000 0.000 0.371 100 H C -2.038 173.319 175.328 0.049 0.000 1.190 100 H CA -0.983 54.933 56.048 -0.221 0.000 1.138 100 H CB 2.594 32.249 29.762 -0.179 0.000 1.816 100 H HN 0.952 nan 8.280 nan 0.000 0.551 101 Q N 3.107 123.013 119.800 0.177 0.000 2.320 101 Q HA 0.376 4.716 4.340 -0.000 0.000 0.272 101 Q C -1.936 173.958 176.000 -0.177 0.000 1.023 101 Q CA -0.855 54.991 55.803 0.071 0.000 0.855 101 Q CB 2.702 31.654 28.738 0.357 0.000 1.367 101 Q HN 0.730 nan 8.270 nan 0.000 0.406 102 M N 3.027 122.425 119.600 -0.336 0.000 2.383 102 M HA 0.587 5.067 4.480 -0.000 0.000 0.325 102 M C -1.446 174.658 176.300 -0.327 0.000 1.092 102 M CA -0.193 54.974 55.300 -0.222 0.000 0.961 102 M CB 1.522 34.018 32.600 -0.175 0.000 1.672 102 M HN 0.438 nan 8.290 nan 0.000 0.438 103 F N 2.770 122.719 119.950 -0.001 0.000 2.551 103 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 103 F C -0.958 174.823 175.800 -0.032 0.000 1.089 103 F CA -1.002 56.991 58.000 -0.013 0.000 0.915 103 F CB 1.532 40.504 39.000 -0.046 0.000 1.186 103 F HN 0.296 nan 8.300 nan 0.000 0.456 104 L N 4.670 125.989 121.223 0.159 0.000 2.319 104 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 104 L C -1.449 175.447 176.870 0.043 0.000 1.005 104 L CA -0.602 54.288 54.840 0.085 0.000 0.828 104 L CB 0.982 43.087 42.059 0.076 0.000 1.227 104 L HN 0.519 nan 8.230 nan 0.000 0.415 105 L N 4.877 126.099 121.223 -0.002 0.000 2.317 105 L HA 0.633 4.973 4.340 -0.000 0.000 0.281 105 L C -0.272 176.749 176.870 0.252 0.000 1.024 105 L CA -0.685 54.151 54.840 -0.006 0.000 0.810 105 L CB 1.700 43.615 42.059 -0.241 0.000 1.240 105 L HN 0.601 nan 8.230 nan 0.000 0.427 106 K N 1.920 122.468 120.400 0.247 0.000 2.464 106 K HA 0.329 4.649 4.320 -0.000 0.000 0.253 106 K C -1.220 175.261 176.600 -0.198 0.000 0.933 106 K CA -0.757 55.596 56.287 0.111 0.000 0.801 106 K CB 2.255 34.777 32.500 0.036 0.000 1.271 106 K HN 0.565 nan 8.250 nan 0.000 0.430 107 N N 3.673 121.988 118.700 -0.642 0.000 2.414 107 N HA 0.347 5.087 4.740 -0.000 0.000 0.256 107 N C -1.253 174.001 175.510 -0.427 0.000 1.029 107 N CA -0.361 52.134 53.050 -0.926 0.000 0.948 107 N CB 0.549 38.238 38.487 -1.330 0.000 1.102 107 N HN 0.408 nan 8.380 nan 0.000 0.496 108 I N 2.367 122.756 120.570 -0.303 0.000 2.545 108 I HA 0.260 4.429 4.170 -0.000 0.000 0.292 108 I C -0.055 175.976 176.117 -0.144 0.000 1.040 108 I CA -0.995 60.204 61.300 -0.168 0.000 1.068 108 I CB 1.748 39.693 38.000 -0.092 0.000 1.251 108 I HN 0.614 nan 8.210 nan 0.000 0.424 109 N N 4.357 122.991 118.700 -0.110 0.000 2.708 109 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 109 N C -0.436 175.013 175.510 -0.102 0.000 1.017 109 N CA 1.143 54.143 53.050 -0.084 0.000 0.742 109 N CB -0.811 37.644 38.487 -0.053 0.000 0.943 109 N HN 0.746 nan 8.380 nan 0.000 0.539 110 D N -2.028 118.280 120.400 -0.153 0.000 2.699 110 D HA -0.189 4.451 4.640 -0.000 0.000 0.239 110 D C -0.200 175.995 176.300 -0.176 0.000 1.136 110 D CA 1.517 55.410 54.000 -0.178 0.000 0.668 110 D CB -1.050 39.687 40.800 -0.104 0.000 1.060 110 D HN 0.686 nan 8.370 nan 0.000 0.429 111 A N 0.000 122.675 122.820 -0.241 0.000 2.488 111 A HA 0.549 4.869 4.320 -0.000 0.000 0.298 111 A C -0.943 176.499 177.584 -0.236 0.000 1.044 111 A CA -0.764 51.184 52.037 -0.148 0.000 0.693 111 A CB 0.984 19.959 19.000 -0.042 0.000 1.272 111 A HN 0.121 nan 8.150 nan 0.000 0.402 112 W N 1.928 123.241 121.300 0.021 0.000 2.311 112 W HA 0.477 5.137 4.660 0.000 0.000 0.310 112 W C 0.367 176.910 176.519 0.039 0.000 1.274 112 W CA 0.157 57.505 57.345 0.005 0.000 1.215 112 W CB 1.642 31.106 29.460 0.006 0.000 1.227 112 W HN 0.738 nan 8.180 nan 0.000 0.523 113 V N 1.367 121.390 119.914 0.181 0.000 3.040 113 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 113 V C -0.840 175.281 176.094 0.044 0.000 1.115 113 V CA -1.647 60.737 62.300 0.139 0.000 0.998 113 V CB 1.379 33.263 31.823 0.100 0.000 1.042 113 V HN 0.591 nan 8.190 nan 0.000 0.433 114 C N 3.354 122.696 119.300 0.070 0.000 2.285 114 C HA 0.671 5.131 4.460 -0.000 0.000 0.335 114 C C 1.795 176.933 174.990 0.247 0.000 1.267 114 C CA 0.629 59.701 59.018 0.090 0.000 1.762 114 C CB 0.271 28.135 27.740 0.206 0.000 2.365 114 C HN 1.236 nan 8.230 nan 0.000 0.527 115 T N 2.034 116.698 114.554 0.183 0.000 3.040 115 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 115 T C 0.215 175.031 174.700 0.192 0.000 1.064 115 T CA 0.354 62.563 62.100 0.182 0.000 1.110 115 T CB -0.218 68.719 68.868 0.114 0.000 0.921 115 T HN 0.708 nan 8.240 nan 0.000 0.480 116 N N 1.364 120.178 118.700 0.189 0.000 2.371 116 N HA 0.532 5.272 4.740 -0.000 0.000 0.291 116 N C -2.282 173.330 175.510 0.170 0.000 1.053 116 N CA -0.662 52.484 53.050 0.160 0.000 0.870 116 N CB 2.133 40.680 38.487 0.101 0.000 1.503 116 N HN 0.112 nan 8.380 nan 0.000 0.485 117 D N 0.961 121.463 120.400 0.170 0.000 2.696 117 D HA 0.233 4.872 4.640 -0.000 0.000 0.251 117 D C -1.333 175.018 176.300 0.086 0.000 1.188 117 D CA -0.204 53.858 54.000 0.102 0.000 0.876 117 D CB 1.397 42.389 40.800 0.320 0.000 1.334 117 D HN 0.273 nan 8.370 nan 0.000 0.540 118 E N 3.763 123.948 120.200 -0.024 0.000 2.246 118 E HA 0.338 4.688 4.350 -0.000 0.000 0.266 118 E C -1.749 174.903 176.600 0.086 0.000 0.880 118 E CA -0.737 55.702 56.400 0.065 0.000 0.762 118 E CB 1.438 31.149 29.700 0.017 0.000 1.180 118 E HN 0.382 nan 8.360 nan 0.000 0.416 119 F N 4.448 124.385 119.950 -0.021 0.000 2.529 119 F HA 0.581 5.108 4.527 -0.000 0.000 0.320 119 F C -0.921 174.797 175.800 -0.135 0.000 1.118 119 F CA -0.633 57.294 58.000 -0.122 0.000 0.915 119 F CB 1.051 39.777 39.000 -0.456 0.000 1.161 119 F HN 0.249 nan 8.300 nan 0.000 0.445 120 R N 6.135 126.195 120.500 -0.733 0.000 2.621 120 R HA 0.510 4.850 4.340 -0.000 0.000 0.284 120 R C -1.509 174.258 176.300 -0.888 0.000 0.998 120 R CA -0.892 54.822 56.100 -0.643 0.000 0.895 120 R CB 2.348 32.389 30.300 -0.431 0.000 1.195 120 R HN 0.759 nan 8.270 nan 0.000 0.450 121 L N 1.471 122.340 121.223 -0.590 0.000 2.399 121 L HA 0.719 5.059 4.340 -0.000 0.000 0.266 121 L C 0.195 176.869 176.870 -0.327 0.000 1.114 121 L CA -0.456 54.163 54.840 -0.367 0.000 0.804 121 L CB 1.425 43.398 42.059 -0.143 0.000 1.146 121 L HN 0.681 nan 8.230 nan 0.000 0.451 122 A N 2.829 125.488 122.820 -0.269 0.000 2.540 122 A HA 0.504 4.824 4.320 -0.000 0.000 0.297 122 A C -0.762 176.606 177.584 -0.360 0.000 1.056 122 A CA -0.577 51.204 52.037 -0.427 0.000 0.700 122 A CB 1.046 19.666 19.000 -0.633 0.000 1.280 122 A HN 0.658 nan 8.150 nan 0.000 0.398 123 L N 3.450 124.449 121.223 -0.374 0.000 2.533 123 L HA 0.212 4.552 4.340 -0.000 0.000 0.239 123 L C -0.217 176.555 176.870 -0.164 0.000 1.376 123 L CA 0.402 55.119 54.840 -0.205 0.000 1.240 123 L CB -1.089 40.895 42.059 -0.124 0.000 1.487 123 L HN 0.676 nan 8.230 nan 0.000 0.419 124 H N -0.854 118.005 119.070 -0.353 0.000 2.529 124 H HA 0.217 4.773 4.556 -0.000 0.000 0.348 124 H C 0.218 175.136 175.328 -0.683 0.000 1.079 124 H CA -0.870 54.776 56.048 -0.669 0.000 1.198 124 H CB 1.548 30.578 29.762 -1.221 0.000 1.521 124 H HN 0.181 nan 8.280 nan 0.000 0.514 125 N N 2.111 120.588 118.700 -0.371 0.000 2.376 125 N HA -0.005 4.735 4.740 -0.000 0.000 0.177 125 N C -0.595 174.870 175.510 -0.075 0.000 1.024 125 N CA 0.179 53.122 53.050 -0.178 0.000 0.893 125 N CB 0.114 38.540 38.487 -0.103 0.000 0.980 125 N HN 0.387 nan 8.380 nan 0.000 0.439 126 F N 0.000 119.935 119.950 -0.025 0.000 2.286 126 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 126 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 126 F CB 0.000 38.961 39.000 -0.064 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574