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 1rkr_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIAGN DGMQFDKKEI TVSKScKQFT VNLKHPGKLA KNVMGHNWVL DATA SEQUENCE TKQADMQGAV NDGMAAGLDN NYVKKDDARV IAHTKVIGGG ETDSVTFDVS DATA SEQUENCE KLAAGEDYAY FCSFPGHFAL MKGVLKLVD 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 E N -0.072 120.143 120.200 0.025 0.000 2.359 2 E HA 0.512 4.862 4.350 -0.001 0.000 0.255 2 E C -0.473 176.154 176.600 0.045 0.000 1.191 2 E CA -0.319 56.082 56.400 0.002 0.000 0.952 2 E CB 1.515 31.194 29.700 -0.036 0.000 1.152 2 E HN 0.727 nan 8.360 nan 0.000 0.496 3 c N 1.520 120.096 118.600 -0.041 0.000 2.975 3 c HA 0.384 4.954 4.570 -0.001 0.000 0.234 3 c C -0.742 172.989 174.090 -0.598 0.000 1.666 3 c CA -0.418 55.876 56.329 -0.058 0.000 1.534 3 c CB -1.433 41.077 42.510 -0.001 0.000 2.642 3 c HN 0.486 nan 8.230 nan 0.000 0.516 4 S N -0.681 114.592 115.700 -0.713 0.000 2.558 4 S HA 0.751 5.220 4.470 -0.001 0.000 0.277 4 S C -1.418 172.868 174.600 -0.523 0.000 1.143 4 S CA -0.640 57.056 58.200 -0.839 0.000 0.865 4 S CB 1.574 64.504 63.200 -0.449 0.000 1.102 4 S HN 0.204 nan 8.310 nan 0.000 0.454 5 V N 0.698 120.328 119.914 -0.473 0.000 3.007 5 V HA 0.698 4.817 4.120 -0.001 0.000 0.311 5 V C -1.951 173.992 176.094 -0.251 0.000 1.120 5 V CA -0.623 61.548 62.300 -0.215 0.000 0.980 5 V CB 2.340 34.138 31.823 -0.040 0.000 1.033 5 V HN 1.040 nan 8.190 nan 0.000 0.429 6 D N 4.186 124.481 120.400 -0.175 0.000 2.278 6 D HA 0.624 5.263 4.640 -0.001 0.000 0.245 6 D C -0.713 175.496 176.300 -0.153 0.000 1.052 6 D CA 0.247 54.152 54.000 -0.160 0.000 0.834 6 D CB 2.143 42.883 40.800 -0.101 0.000 1.194 6 D HN 0.597 nan 8.370 nan 0.000 0.481 7 I N 0.985 121.451 120.570 -0.173 0.000 2.619 7 I HA 0.665 4.834 4.170 -0.001 0.000 0.292 7 I C -1.431 174.685 176.117 -0.002 0.000 1.100 7 I CA -0.786 60.434 61.300 -0.133 0.000 1.043 7 I CB 1.454 39.244 38.000 -0.349 0.000 1.239 7 I HN 0.458 nan 8.210 nan 0.000 0.420 8 A N 5.044 127.914 122.820 0.083 0.000 2.317 8 A HA 0.813 5.132 4.320 -0.001 0.000 0.327 8 A C -0.214 177.477 177.584 0.178 0.000 1.178 8 A CA -0.395 51.707 52.037 0.109 0.000 0.817 8 A CB 1.207 20.240 19.000 0.054 0.000 1.189 8 A HN 0.843 nan 8.150 nan 0.000 0.489 9 G N 1.918 110.752 108.800 0.055 0.000 2.372 9 G HA2 0.492 4.451 3.960 -0.001 0.000 0.323 9 G HA3 0.492 4.451 3.960 -0.001 0.000 0.323 9 G C -0.351 174.281 174.900 -0.446 0.000 1.152 9 G CA -0.534 44.354 45.100 -0.352 0.000 0.906 9 G HN 0.957 nan 8.290 nan 0.000 0.460 10 N N 0.326 118.765 118.700 -0.436 0.000 2.906 10 N HA 0.296 5.035 4.740 -0.001 0.000 0.327 10 N C 0.065 175.496 175.510 -0.133 0.000 1.344 10 N CA -0.922 51.969 53.050 -0.264 0.000 0.823 10 N CB 0.946 39.362 38.487 -0.118 0.000 1.351 10 N HN 0.154 nan 8.380 nan 0.000 0.604 11 D N -1.337 119.062 120.400 -0.002 0.000 2.312 11 D HA 0.083 4.723 4.640 -0.001 0.000 0.211 11 D C 1.269 177.565 176.300 -0.006 0.000 0.964 11 D CA 0.953 54.988 54.000 0.058 0.000 0.877 11 D CB -0.515 40.330 40.800 0.074 0.000 0.924 11 D HN 0.783 nan 8.370 nan 0.000 0.515 12 G N 0.076 108.849 108.800 -0.046 0.000 3.124 12 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.212 12 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.212 12 G C 0.840 175.667 174.900 -0.121 0.000 1.181 12 G CA -0.142 44.919 45.100 -0.064 0.000 0.803 12 G HN 0.212 nan 8.290 nan 0.000 0.529 13 M N -0.546 118.952 119.600 -0.171 0.000 2.360 13 M HA -0.186 4.294 4.480 -0.001 0.000 0.202 13 M C -0.824 175.259 176.300 -0.362 0.000 0.390 13 M CA 0.706 55.813 55.300 -0.320 0.000 0.470 13 M CB -1.262 31.133 32.600 -0.341 0.000 1.637 13 M HN 0.413 nan 8.290 nan 0.000 0.885 14 Q N -0.079 119.516 119.800 -0.340 0.000 2.413 14 Q HA 0.727 5.067 4.340 -0.001 0.000 0.276 14 Q C -1.112 174.726 176.000 -0.271 0.000 1.099 14 Q CA -0.831 54.823 55.803 -0.247 0.000 0.814 14 Q CB 1.585 30.261 28.738 -0.104 0.000 1.379 14 Q HN 0.293 nan 8.270 nan 0.000 0.436 15 F N 1.443 121.344 119.950 -0.083 0.000 2.399 15 F HA 0.144 4.670 4.527 -0.001 0.000 0.328 15 F C 1.093 176.899 175.800 0.011 0.000 1.084 15 F CA -0.746 57.240 58.000 -0.022 0.000 1.053 15 F CB 0.996 40.073 39.000 0.127 0.000 1.209 15 F HN 0.668 nan 8.300 nan 0.000 0.502 16 D N -0.241 120.297 120.400 0.231 0.000 2.234 16 D HA -0.050 4.590 4.640 -0.001 0.000 0.205 16 D C 0.138 176.518 176.300 0.133 0.000 0.962 16 D CA 0.965 55.043 54.000 0.130 0.000 0.855 16 D CB -0.146 40.700 40.800 0.078 0.000 0.951 16 D HN 0.100 nan 8.370 nan 0.000 0.500 17 K N 0.052 120.547 120.400 0.158 0.000 2.138 17 K HA 0.332 4.651 4.320 -0.001 0.000 0.263 17 K C 0.741 177.495 176.600 0.257 0.000 0.965 17 K CA -0.524 55.861 56.287 0.163 0.000 0.868 17 K CB 1.766 34.339 32.500 0.121 0.000 1.083 17 K HN -0.280 nan 8.250 nan 0.000 0.443 18 K N 1.168 121.686 120.400 0.197 0.000 2.353 18 K HA 0.127 4.446 4.320 -0.001 0.000 0.195 18 K C -0.575 176.104 176.600 0.132 0.000 1.031 18 K CA 0.285 56.660 56.287 0.146 0.000 1.079 18 K CB 0.686 33.234 32.500 0.080 0.000 0.857 18 K HN 0.693 nan 8.250 nan 0.000 0.535 19 E N 0.391 120.734 120.200 0.239 0.000 2.388 19 E HA 0.294 4.644 4.350 -0.001 0.000 0.289 19 E C -1.503 175.261 176.600 0.274 0.000 0.944 19 E CA -0.312 56.236 56.400 0.246 0.000 0.792 19 E CB 1.449 31.226 29.700 0.128 0.000 1.239 19 E HN -0.078 nan 8.360 nan 0.000 0.412 20 I N 2.356 123.131 120.570 0.342 0.000 2.493 20 I HA 0.337 4.507 4.170 -0.001 0.000 0.298 20 I C -0.246 175.953 176.117 0.137 0.000 0.998 20 I CA -0.644 60.784 61.300 0.214 0.000 1.137 20 I CB 2.289 40.416 38.000 0.211 0.000 1.310 20 I HN 0.384 nan 8.210 nan 0.000 0.445 21 T N 5.647 120.236 114.554 0.058 0.000 2.833 21 T HA 0.433 4.783 4.350 -0.001 0.000 0.297 21 T C -0.772 173.843 174.700 -0.142 0.000 1.015 21 T CA -0.403 61.694 62.100 -0.005 0.000 0.963 21 T CB 0.614 69.502 68.868 0.033 0.000 0.955 21 T HN 0.206 nan 8.240 nan 0.000 0.449 22 V N 5.186 124.930 119.914 -0.283 0.000 2.408 22 V HA 0.364 4.484 4.120 -0.001 0.000 0.267 22 V C 0.863 176.817 176.094 -0.235 0.000 1.047 22 V CA -0.563 61.403 62.300 -0.557 0.000 0.937 22 V CB 1.134 32.567 31.823 -0.650 0.000 0.999 22 V HN 0.929 nan 8.190 nan 0.000 0.472 23 S N 4.138 119.759 115.700 -0.131 0.000 2.549 23 S HA 0.178 4.647 4.470 -0.001 0.000 0.279 23 S C 1.152 175.725 174.600 -0.045 0.000 1.321 23 S CA -0.416 57.757 58.200 -0.045 0.000 1.054 23 S CB 0.511 63.715 63.200 0.007 0.000 0.899 23 S HN 0.764 nan 8.310 nan 0.000 0.497 24 K N 2.649 123.033 120.400 -0.027 0.000 2.515 24 K HA -0.031 4.288 4.320 -0.001 0.000 0.196 24 K C 1.797 178.392 176.600 -0.008 0.000 1.038 24 K CA 0.894 57.170 56.287 -0.018 0.000 0.967 24 K CB -0.086 32.411 32.500 -0.005 0.000 0.780 24 K HN 0.586 nan 8.250 nan 0.000 0.483 25 S N 0.495 116.194 115.700 -0.002 0.000 2.447 25 S HA -0.076 4.393 4.470 -0.001 0.000 0.233 25 S C 0.899 175.502 174.600 0.004 0.000 1.006 25 S CA 0.368 58.570 58.200 0.003 0.000 0.957 25 S CB -0.257 62.947 63.200 0.007 0.000 0.773 25 S HN 0.295 nan 8.310 nan 0.000 0.507 26 c N 2.841 121.447 118.600 0.010 0.000 2.514 26 c HA 0.298 4.867 4.570 -0.001 0.000 0.392 26 c C 1.630 175.715 174.090 -0.007 0.000 1.294 26 c CA -0.785 55.554 56.329 0.018 0.000 1.957 26 c CB 0.233 42.791 42.510 0.079 0.000 2.541 26 c HN 0.460 nan 8.230 nan 0.000 0.569 27 K N 0.694 121.086 120.400 -0.015 0.000 2.284 27 K HA 0.075 4.394 4.320 -0.001 0.000 0.198 27 K C 0.551 177.128 176.600 -0.038 0.000 1.048 27 K CA 0.718 56.993 56.287 -0.020 0.000 0.987 27 K CB 0.287 32.779 32.500 -0.014 0.000 0.800 27 K HN 0.726 nan 8.250 nan 0.000 0.486 28 Q N -0.512 119.256 119.800 -0.053 0.000 2.433 28 Q HA 0.414 4.754 4.340 -0.001 0.000 0.279 28 Q C -1.627 174.302 176.000 -0.117 0.000 1.105 28 Q CA -0.793 54.949 55.803 -0.102 0.000 0.815 28 Q CB 2.354 31.039 28.738 -0.088 0.000 1.403 28 Q HN -0.079 nan 8.270 nan 0.000 0.435 29 F N 0.263 119.904 119.950 -0.515 0.000 2.573 29 F HA 0.362 4.889 4.527 -0.001 0.000 0.316 29 F C -1.056 174.443 175.800 -0.501 0.000 1.148 29 F CA -0.241 57.416 58.000 -0.571 0.000 0.940 29 F CB 2.065 40.572 39.000 -0.822 0.000 1.214 29 F HN 0.314 nan 8.300 nan 0.000 0.448 30 T N 5.418 119.496 114.554 -0.793 0.000 2.771 30 T HA 0.543 4.892 4.350 -0.001 0.000 0.281 30 T C -0.836 173.518 174.700 -0.577 0.000 0.982 30 T CA -0.513 61.291 62.100 -0.492 0.000 0.978 30 T CB 1.383 70.031 68.868 -0.367 0.000 0.930 30 T HN 0.302 nan 8.240 nan 0.000 0.447 31 V N 4.667 124.365 119.914 -0.359 0.000 2.347 31 V HA 0.354 4.473 4.120 -0.001 0.000 0.280 31 V C -0.228 175.633 176.094 -0.387 0.000 1.021 31 V CA -0.989 61.005 62.300 -0.509 0.000 0.847 31 V CB 0.939 32.191 31.823 -0.951 0.000 0.990 31 V HN 0.835 nan 8.190 nan 0.000 0.444 32 N N 4.546 123.047 118.700 -0.331 0.000 2.469 32 N HA 0.556 5.295 4.740 -0.001 0.000 0.253 32 N C -0.823 174.574 175.510 -0.188 0.000 0.970 32 N CA -0.479 52.446 53.050 -0.208 0.000 0.940 32 N CB 1.782 40.173 38.487 -0.161 0.000 1.128 32 N HN 0.617 nan 8.380 nan 0.000 0.503 33 L N 2.775 123.929 121.223 -0.116 0.000 2.289 33 L HA 0.479 4.819 4.340 -0.001 0.000 0.285 33 L C -0.549 176.350 176.870 0.049 0.000 1.049 33 L CA -0.307 54.522 54.840 -0.019 0.000 0.804 33 L CB 0.411 42.523 42.059 0.088 0.000 1.195 33 L HN 0.446 nan 8.230 nan 0.000 0.428 34 K N 3.198 123.643 120.400 0.075 0.000 2.375 34 K HA 0.379 4.698 4.320 -0.001 0.000 0.249 34 K C -1.282 175.420 176.600 0.171 0.000 0.942 34 K CA -0.696 55.654 56.287 0.105 0.000 0.806 34 K CB 1.764 34.301 32.500 0.061 0.000 1.227 34 K HN 0.660 nan 8.250 nan 0.000 0.430 35 H N 3.566 122.690 119.070 0.091 0.000 2.697 35 H HA 0.319 4.874 4.556 -0.001 0.000 0.270 35 H C -2.433 172.934 175.328 0.065 0.000 1.188 35 H CA -2.102 54.013 56.048 0.111 0.000 1.322 35 H CB 0.894 30.728 29.762 0.120 0.000 1.405 35 H HN 0.463 nan 8.280 nan 0.000 0.502 36 P HA 0.284 nan 4.420 nan 0.000 0.271 36 P C 0.218 177.668 177.300 0.250 0.000 1.233 36 P CA 0.570 63.766 63.100 0.161 0.000 0.789 36 P CB 1.112 32.861 31.700 0.082 0.000 0.951 37 G N 0.765 109.660 108.800 0.159 0.000 2.662 37 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.686 37 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.686 37 G C 0.256 175.214 174.900 0.097 0.000 1.271 37 G CA 0.075 45.271 45.100 0.161 0.000 0.816 37 G HN 0.740 nan 8.290 nan 0.000 0.608 38 K N -0.536 119.900 120.400 0.060 0.000 2.367 38 K HA 0.390 4.709 4.320 -0.001 0.000 0.195 38 K C 1.036 177.618 176.600 -0.030 0.000 1.060 38 K CA -0.297 55.993 56.287 0.004 0.000 1.022 38 K CB 0.468 32.975 32.500 0.013 0.000 0.894 38 K HN 0.428 nan 8.250 nan 0.000 0.540 39 L N 2.349 123.561 121.223 -0.018 0.000 2.417 39 L HA 0.264 4.604 4.340 -0.001 0.000 0.268 39 L C 0.428 177.220 176.870 -0.131 0.000 1.158 39 L CA -0.740 54.074 54.840 -0.042 0.000 0.819 39 L CB 0.969 43.029 42.059 0.001 0.000 1.112 39 L HN 0.179 nan 8.230 nan 0.000 0.458 40 A N 2.462 125.230 122.820 -0.087 0.000 2.351 40 A HA 0.131 4.450 4.320 -0.001 0.000 0.257 40 A C 1.190 178.715 177.584 -0.098 0.000 1.087 40 A CA -0.356 51.627 52.037 -0.089 0.000 0.798 40 A CB 0.374 19.355 19.000 -0.032 0.000 1.033 40 A HN 0.913 nan 8.150 nan 0.000 0.488 41 K N 0.979 121.327 120.400 -0.087 0.000 2.286 41 K HA -0.220 4.099 4.320 -0.001 0.000 0.203 41 K C 1.263 177.914 176.600 0.084 0.000 1.045 41 K CA 2.016 58.278 56.287 -0.041 0.000 0.935 41 K CB -0.150 32.356 32.500 0.009 0.000 0.737 41 K HN 0.866 nan 8.250 nan 0.000 0.460 42 N N 0.543 119.306 118.700 0.105 0.000 2.409 42 N HA -0.113 4.627 4.740 -0.001 0.000 0.179 42 N C 1.606 177.266 175.510 0.250 0.000 1.032 42 N CA 1.550 54.724 53.050 0.206 0.000 0.898 42 N CB -0.013 38.548 38.487 0.123 0.000 0.971 42 N HN 0.231 nan 8.380 nan 0.000 0.441 43 V N -4.178 115.799 119.914 0.105 0.000 3.307 43 V HA 0.424 4.543 4.120 -0.001 0.000 0.244 43 V C 0.913 176.963 176.094 -0.073 0.000 1.196 43 V CA 0.239 62.597 62.300 0.096 0.000 1.132 43 V CB -0.161 31.696 31.823 0.057 0.000 0.875 43 V HN 0.129 nan 8.190 nan 0.000 0.468 44 M N 2.468 121.914 119.600 -0.256 0.000 3.269 44 M HA 0.694 5.173 4.480 -0.001 0.000 0.340 44 M C -0.006 175.944 176.300 -0.584 0.000 1.662 44 M CA -0.478 54.603 55.300 -0.365 0.000 0.547 44 M CB 0.275 32.830 32.600 -0.075 0.000 1.449 44 M HN 0.362 nan 8.290 nan 0.000 0.459 45 G N 0.944 109.111 108.800 -1.055 0.000 2.444 45 G HA2 0.576 4.535 3.960 -0.001 0.000 0.268 45 G HA3 0.576 4.535 3.960 -0.001 0.000 0.268 45 G C -0.979 173.510 174.900 -0.686 0.000 1.203 45 G CA -0.128 44.574 45.100 -0.664 0.000 0.835 45 G HN 0.633 nan 8.290 nan 0.000 0.543 46 H N 0.330 119.478 119.070 0.131 0.000 2.930 46 H HA 0.404 4.960 4.556 -0.001 0.000 0.371 46 H C -0.413 175.081 175.328 0.277 0.000 1.169 46 H CA -0.835 55.328 56.048 0.192 0.000 1.157 46 H CB 2.470 32.288 29.762 0.093 0.000 1.789 46 H HN 0.702 nan 8.280 nan 0.000 0.547 47 N N 0.223 119.203 118.700 0.467 0.000 2.571 47 N HA 0.210 4.950 4.740 -0.001 0.000 0.273 47 N C -1.588 174.241 175.510 0.532 0.000 1.340 47 N CA -0.942 52.369 53.050 0.435 0.000 0.789 47 N CB 1.823 40.531 38.487 0.368 0.000 1.514 47 N HN 0.610 nan 8.380 nan 0.000 0.499 48 W N 1.243 122.690 121.300 0.246 0.000 2.411 48 W HA 0.692 5.352 4.660 -0.001 0.000 0.317 48 W C -1.777 174.741 176.519 -0.001 0.000 1.030 48 W CA -0.556 56.881 57.345 0.153 0.000 1.239 48 W CB 1.076 30.544 29.460 0.013 0.000 1.304 48 W HN 0.342 nan 8.180 nan 0.000 0.437 49 V N 7.716 127.215 119.914 -0.692 0.000 2.604 49 V HA 0.435 4.554 4.120 -0.001 0.000 0.305 49 V C -0.527 174.855 176.094 -1.187 0.000 1.043 49 V CA -1.127 60.664 62.300 -0.847 0.000 0.888 49 V CB 1.734 32.931 31.823 -1.044 0.000 0.995 49 V HN 0.520 nan 8.190 nan 0.000 0.429 50 L N 5.230 125.944 121.223 -0.849 0.000 2.305 50 L HA 0.792 5.131 4.340 -0.001 0.000 0.284 50 L C 0.011 176.750 176.870 -0.219 0.000 1.013 50 L CA 0.081 54.561 54.840 -0.600 0.000 0.819 50 L CB 1.840 43.521 42.059 -0.629 0.000 1.227 50 L HN 0.990 nan 8.230 nan 0.000 0.417 51 T N 0.590 115.161 114.554 0.030 0.000 2.812 51 T HA 0.446 4.796 4.350 -0.001 0.000 0.294 51 T C -0.523 174.328 174.700 0.252 0.000 1.159 51 T CA -1.046 61.145 62.100 0.152 0.000 1.008 51 T CB 1.752 70.763 68.868 0.238 0.000 1.289 51 T HN 0.382 nan 8.240 nan 0.000 0.514 52 K N 0.902 121.428 120.400 0.211 0.000 2.295 52 K HA 0.179 4.499 4.320 -0.001 0.000 0.270 52 K C 1.344 177.960 176.600 0.027 0.000 1.011 52 K CA -0.460 55.887 56.287 0.100 0.000 0.953 52 K CB 0.776 33.291 32.500 0.023 0.000 0.956 52 K HN 0.652 nan 8.250 nan 0.000 0.477 53 Q N 2.282 122.051 119.800 -0.052 0.000 2.082 53 Q HA -0.270 4.070 4.340 -0.001 0.000 0.211 53 Q C 1.688 177.660 176.000 -0.047 0.000 1.002 53 Q CA 2.667 58.443 55.803 -0.046 0.000 0.868 53 Q CB -0.298 28.392 28.738 -0.081 0.000 0.931 53 Q HN 0.780 nan 8.270 nan 0.000 0.414 54 A N -0.325 122.465 122.820 -0.051 0.000 2.066 54 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 54 A C 1.526 179.084 177.584 -0.043 0.000 1.157 54 A CA 1.453 53.462 52.037 -0.047 0.000 0.670 54 A CB -0.287 18.687 19.000 -0.042 0.000 0.804 54 A HN 0.383 nan 8.150 nan 0.000 0.453 55 D N -0.964 119.421 120.400 -0.024 0.000 2.347 55 D HA -0.023 4.617 4.640 -0.001 0.000 0.213 55 D C 1.693 177.970 176.300 -0.039 0.000 0.985 55 D CA 0.333 54.324 54.000 -0.015 0.000 0.879 55 D CB -0.142 40.672 40.800 0.024 0.000 0.919 55 D HN 0.505 nan 8.370 nan 0.000 0.526 56 M N 0.334 119.887 119.600 -0.077 0.000 2.082 56 M HA -0.311 4.169 4.480 -0.001 0.000 0.258 56 M C 2.137 178.217 176.300 -0.367 0.000 1.071 56 M CA 1.711 56.867 55.300 -0.241 0.000 1.103 56 M CB 0.059 32.482 32.600 -0.294 0.000 1.307 56 M HN -0.156 nan 8.290 nan 0.000 0.409 57 Q N 0.045 119.676 119.800 -0.281 0.000 2.096 57 Q HA -0.102 4.238 4.340 -0.001 0.000 0.204 57 Q C 1.768 177.614 176.000 -0.256 0.000 0.982 57 Q CA 2.346 57.964 55.803 -0.309 0.000 0.850 57 Q CB -0.959 27.665 28.738 -0.191 0.000 0.901 57 Q HN 0.663 nan 8.270 nan 0.000 0.422 58 G N -0.303 108.402 108.800 -0.158 0.000 2.418 58 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 58 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 58 G C 1.462 176.309 174.900 -0.090 0.000 1.158 58 G CA 0.941 45.977 45.100 -0.107 0.000 0.771 58 G HN 0.525 nan 8.290 nan 0.000 0.545 59 A N -0.036 122.748 122.820 -0.061 0.000 1.969 59 A HA 0.146 4.465 4.320 -0.001 0.000 0.218 59 A C 2.583 180.177 177.584 0.017 0.000 1.169 59 A CA 1.621 53.670 52.037 0.021 0.000 0.635 59 A CB -0.491 18.606 19.000 0.161 0.000 0.810 59 A HN 0.240 nan 8.150 nan 0.000 0.445 60 V N 0.738 120.574 119.914 -0.130 0.000 2.261 60 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 60 V C 2.177 178.155 176.094 -0.193 0.000 1.047 60 V CA 2.451 64.618 62.300 -0.222 0.000 1.015 60 V CB -1.024 30.392 31.823 -0.677 0.000 0.642 60 V HN 0.686 nan 8.190 nan 0.000 0.446 61 N N -0.286 118.283 118.700 -0.219 0.000 2.244 61 N HA -0.159 4.580 4.740 -0.001 0.000 0.183 61 N C 1.404 176.863 175.510 -0.085 0.000 1.016 61 N CA 1.283 54.236 53.050 -0.161 0.000 0.866 61 N CB -0.079 38.316 38.487 -0.154 0.000 0.980 61 N HN 0.463 nan 8.380 nan 0.000 0.430 62 D N -0.032 120.332 120.400 -0.061 0.000 2.162 62 D HA -0.011 4.628 4.640 -0.001 0.000 0.203 62 D C 2.107 178.403 176.300 -0.007 0.000 0.967 62 D CA 0.638 54.620 54.000 -0.031 0.000 0.840 62 D CB -0.541 40.243 40.800 -0.027 0.000 0.972 62 D HN 0.272 nan 8.370 nan 0.000 0.482 63 G N 0.941 109.747 108.800 0.010 0.000 2.440 63 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 63 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 63 G C 1.664 176.647 174.900 0.138 0.000 1.154 63 G CA 0.766 45.904 45.100 0.064 0.000 0.767 63 G HN 0.179 nan 8.290 nan 0.000 0.552 64 M N 0.753 120.392 119.600 0.065 0.000 2.144 64 M HA -0.027 4.453 4.480 -0.001 0.000 0.260 64 M C 2.621 178.977 176.300 0.093 0.000 1.067 64 M CA 1.813 57.135 55.300 0.038 0.000 1.095 64 M CB -0.014 32.547 32.600 -0.065 0.000 1.365 64 M HN 0.292 nan 8.290 nan 0.000 0.406 65 A N -1.101 121.747 122.820 0.046 0.000 2.132 65 A HA 0.298 4.617 4.320 -0.001 0.000 0.213 65 A C 2.128 179.721 177.584 0.014 0.000 1.154 65 A CA 0.949 53.000 52.037 0.024 0.000 0.753 65 A CB -0.715 18.283 19.000 -0.003 0.000 0.826 65 A HN 0.521 nan 8.150 nan 0.000 0.469 66 A N -0.653 122.174 122.820 0.012 0.000 2.015 66 A HA 0.408 4.728 4.320 -0.001 0.000 0.219 66 A C 1.591 179.094 177.584 -0.135 0.000 1.163 66 A CA 1.489 53.497 52.037 -0.049 0.000 0.646 66 A CB -1.006 17.964 19.000 -0.050 0.000 0.806 66 A HN 2.093 nan 8.150 nan 0.000 0.448 67 G N -2.353 106.319 108.800 -0.214 0.000 2.746 67 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.685 67 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.685 67 G C 0.397 174.734 174.900 -0.938 0.000 1.350 67 G CA -0.188 44.658 45.100 -0.423 0.000 0.837 67 G HN 0.603 nan 8.290 nan 0.000 0.564 68 L N -0.038 120.672 121.223 -0.856 0.000 2.083 68 L HA -0.054 4.286 4.340 -0.001 0.000 0.209 68 L C 2.549 179.230 176.870 -0.315 0.000 1.083 68 L CA 2.101 56.550 54.840 -0.652 0.000 0.752 68 L CB -0.252 41.696 42.059 -0.184 0.000 0.899 68 L HN 0.724 nan 8.230 nan 0.000 0.433 69 D N -0.232 120.041 120.400 -0.211 0.000 2.263 69 D HA -0.150 4.489 4.640 -0.001 0.000 0.208 69 D C 1.157 177.397 176.300 -0.100 0.000 0.971 69 D CA 0.879 54.812 54.000 -0.112 0.000 0.867 69 D CB -0.078 40.673 40.800 -0.081 0.000 0.929 69 D HN 0.401 nan 8.370 nan 0.000 0.492 70 N N 0.736 119.342 118.700 -0.158 0.000 2.280 70 N HA -0.025 4.714 4.740 -0.001 0.000 0.192 70 N C -0.149 175.321 175.510 -0.066 0.000 1.109 70 N CA 0.005 52.996 53.050 -0.098 0.000 0.855 70 N CB 0.181 38.602 38.487 -0.109 0.000 0.974 70 N HN 0.032 nan 8.380 nan 0.000 0.482 71 N N 0.491 119.121 118.700 -0.116 0.000 2.780 71 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 71 N C -0.937 174.620 175.510 0.078 0.000 1.102 71 N CA 0.376 53.436 53.050 0.016 0.000 0.697 71 N CB -1.735 36.859 38.487 0.179 0.000 1.028 71 N HN 0.278 nan 8.380 nan 0.000 0.554 72 Y N -3.257 117.059 120.300 0.026 0.000 3.225 72 Y HA -0.252 4.297 4.550 -0.001 0.000 0.211 72 Y C 0.115 175.993 175.900 -0.035 0.000 1.223 72 Y CA 0.654 58.747 58.100 -0.011 0.000 1.284 72 Y CB -1.616 36.847 38.460 0.005 0.000 1.367 72 Y HN 0.129 nan 8.280 nan 0.000 0.566 73 V N 0.243 120.147 119.914 -0.017 0.000 2.686 73 V HA 0.252 4.372 4.120 -0.001 0.000 0.306 73 V C 0.152 176.187 176.094 -0.098 0.000 1.065 73 V CA -1.936 60.285 62.300 -0.131 0.000 0.894 73 V CB 2.162 33.701 31.823 -0.473 0.000 1.004 73 V HN 0.133 nan 8.190 nan 0.000 0.424 74 K N 3.794 124.153 120.400 -0.067 0.000 2.368 74 K HA 0.213 4.532 4.320 -0.001 0.000 0.282 74 K C 0.083 176.658 176.600 -0.041 0.000 1.035 74 K CA -0.348 55.913 56.287 -0.043 0.000 0.973 74 K CB 0.613 33.096 32.500 -0.028 0.000 0.957 74 K HN 0.662 nan 8.250 nan 0.000 0.474 75 K N 3.459 123.845 120.400 -0.023 0.000 2.412 75 K HA -0.087 4.232 4.320 -0.001 0.000 0.281 75 K C -0.526 176.076 176.600 0.003 0.000 1.027 75 K CA 0.520 56.806 56.287 -0.002 0.000 0.989 75 K CB 0.327 32.830 32.500 0.004 0.000 0.935 75 K HN 0.711 nan 8.250 nan 0.000 0.475 76 D N 1.848 122.258 120.400 0.016 0.000 2.945 76 D HA -0.206 4.434 4.640 -0.001 0.000 0.225 76 D C -0.630 175.677 176.300 0.012 0.000 1.158 76 D CA 0.982 54.995 54.000 0.020 0.000 0.805 76 D CB -0.680 40.130 40.800 0.018 0.000 1.098 76 D HN 0.674 nan 8.370 nan 0.000 0.426 77 D N 0.107 120.507 120.400 0.000 0.000 2.412 77 D HA 0.242 4.881 4.640 -0.001 0.000 0.257 77 D C 1.257 177.562 176.300 0.008 0.000 1.217 77 D CA 0.649 54.646 54.000 -0.004 0.000 0.897 77 D CB 0.910 41.697 40.800 -0.021 0.000 1.132 77 D HN 0.215 nan 8.370 nan 0.000 0.493 78 A N 5.138 127.966 122.820 0.012 0.000 2.125 78 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 78 A C 2.088 179.687 177.584 0.025 0.000 1.156 78 A CA 1.038 53.087 52.037 0.020 0.000 0.671 78 A CB -0.095 18.916 19.000 0.018 0.000 0.794 78 A HN 0.661 nan 8.150 nan 0.000 0.459 79 R N -0.851 119.663 120.500 0.023 0.000 2.100 79 R HA 0.073 4.412 4.340 -0.001 0.000 0.220 79 R C 0.068 176.388 176.300 0.034 0.000 1.091 79 R CA 0.498 56.618 56.100 0.034 0.000 0.986 79 R CB -0.210 30.111 30.300 0.036 0.000 0.888 79 R HN 0.289 nan 8.270 nan 0.000 0.444 80 V N 2.590 122.513 119.914 0.014 0.000 2.421 80 V HA -0.019 4.100 4.120 -0.001 0.000 0.271 80 V C 1.489 177.580 176.094 -0.004 0.000 1.031 80 V CA 0.419 62.712 62.300 -0.012 0.000 1.032 80 V CB 0.719 32.516 31.823 -0.044 0.000 1.009 80 V HN 0.244 nan 8.190 nan 0.000 0.477 81 I N 3.698 124.237 120.570 -0.051 0.000 2.353 81 I HA 0.141 4.310 4.170 -0.001 0.000 0.248 81 I C 1.094 177.149 176.117 -0.103 0.000 1.119 81 I CA 1.280 62.531 61.300 -0.080 0.000 1.417 81 I CB 0.093 37.995 38.000 -0.163 0.000 1.078 81 I HN 0.741 nan 8.210 nan 0.000 0.421 82 A N -0.177 122.564 122.820 -0.132 0.000 2.599 82 A HA 0.656 4.976 4.320 -0.001 0.000 0.294 82 A C -1.341 176.274 177.584 0.051 0.000 1.055 82 A CA -0.484 51.517 52.037 -0.060 0.000 0.683 82 A CB 0.821 19.672 19.000 -0.249 0.000 1.278 82 A HN 0.470 nan 8.150 nan 0.000 0.412 83 H N -1.490 117.600 119.070 0.034 0.000 3.068 83 H HA 0.756 5.311 4.556 -0.001 0.000 0.342 83 H C -0.265 175.153 175.328 0.150 0.000 1.284 83 H CA -0.173 55.922 56.048 0.078 0.000 1.181 83 H CB 0.858 30.608 29.762 -0.019 0.000 1.898 83 H HN 0.878 nan 8.280 nan 0.000 0.540 84 T N -0.536 114.123 114.554 0.175 0.000 2.849 84 T HA 0.418 4.767 4.350 -0.001 0.000 0.276 84 T C 0.219 175.000 174.700 0.136 0.000 0.971 84 T CA -1.195 60.959 62.100 0.090 0.000 0.949 84 T CB 1.090 70.072 68.868 0.191 0.000 1.093 84 T HN 0.638 nan 8.240 nan 0.000 0.545 85 K N 0.014 120.477 120.400 0.105 0.000 2.180 85 K HA 0.461 4.780 4.320 -0.001 0.000 0.251 85 K C -0.464 176.260 176.600 0.207 0.000 1.014 85 K CA -0.685 55.688 56.287 0.144 0.000 0.913 85 K CB 0.557 33.111 32.500 0.090 0.000 1.008 85 K HN 0.320 nan 8.250 nan 0.000 0.490 86 V N 3.717 123.761 119.914 0.216 0.000 2.555 86 V HA 0.189 4.308 4.120 -0.001 0.000 0.286 86 V C 0.241 176.439 176.094 0.175 0.000 1.044 86 V CA -0.126 62.324 62.300 0.250 0.000 1.026 86 V CB 0.052 32.065 31.823 0.316 0.000 0.981 86 V HN 0.565 nan 8.190 nan 0.000 0.480 87 I N 1.935 122.605 120.570 0.167 0.000 2.892 87 I HA 1.006 5.176 4.170 -0.001 0.000 0.306 87 I C 0.306 176.446 176.117 0.037 0.000 1.078 87 I CA -0.665 60.698 61.300 0.106 0.000 1.032 87 I CB 2.275 40.353 38.000 0.130 0.000 1.229 87 I HN 0.590 nan 8.210 nan 0.000 0.435 88 G N 1.381 110.132 108.800 -0.082 0.000 2.753 88 G HA2 0.588 4.548 3.960 -0.001 0.000 0.285 88 G HA3 0.588 4.548 3.960 -0.001 0.000 0.285 88 G C -0.249 174.321 174.900 -0.550 0.000 1.344 88 G CA -0.824 44.091 45.100 -0.309 0.000 1.050 88 G HN 1.010 nan 8.290 nan 0.000 0.532 89 G N -1.645 106.735 108.800 -0.700 0.000 2.272 89 G HA2 0.499 4.459 3.960 -0.001 0.000 0.247 89 G HA3 0.499 4.459 3.960 -0.001 0.000 0.247 89 G C 1.167 175.960 174.900 -0.179 0.000 1.272 89 G CA 0.978 45.780 45.100 -0.496 0.000 0.921 89 G HN 1.970 nan 8.290 nan 0.000 0.495 90 G N 1.608 110.369 108.800 -0.065 0.000 2.132 90 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.234 90 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.234 90 G C 0.139 175.039 174.900 0.001 0.000 0.989 90 G CA 0.538 45.633 45.100 -0.009 0.000 0.676 90 G HN 0.795 nan 8.290 nan 0.000 0.522 91 E N -0.569 119.638 120.200 0.012 0.000 2.264 91 E HA 0.767 5.116 4.350 -0.001 0.000 0.260 91 E C -0.512 176.128 176.600 0.067 0.000 0.961 91 E CA -0.538 55.880 56.400 0.030 0.000 0.834 91 E CB 1.642 31.353 29.700 0.019 0.000 1.230 91 E HN 0.117 nan 8.360 nan 0.000 0.412 92 T N 0.807 115.391 114.554 0.050 0.000 2.991 92 T HA 0.363 4.712 4.350 -0.001 0.000 0.303 92 T C -1.503 173.219 174.700 0.036 0.000 1.015 92 T CA -0.788 61.339 62.100 0.045 0.000 1.007 92 T CB 1.443 70.322 68.868 0.018 0.000 1.034 92 T HN 0.360 nan 8.240 nan 0.000 0.446 93 D N 0.598 121.023 120.400 0.041 0.000 2.490 93 D HA 0.746 5.385 4.640 -0.001 0.000 0.232 93 D C -0.864 175.429 176.300 -0.011 0.000 1.053 93 D CA -0.290 53.725 54.000 0.024 0.000 0.914 93 D CB 1.957 42.789 40.800 0.053 0.000 1.431 93 D HN 0.399 nan 8.370 nan 0.000 0.483 94 S N 0.094 115.778 115.700 -0.028 0.000 2.568 94 S HA 0.713 5.182 4.470 -0.001 0.000 0.293 94 S C -1.403 173.174 174.600 -0.037 0.000 1.089 94 S CA -0.742 57.421 58.200 -0.063 0.000 0.945 94 S CB 1.943 65.097 63.200 -0.077 0.000 1.077 94 S HN 0.332 nan 8.310 nan 0.000 0.485 95 V N 2.236 122.130 119.914 -0.033 0.000 2.686 95 V HA 0.676 4.796 4.120 -0.001 0.000 0.306 95 V C -1.077 175.077 176.094 0.100 0.000 1.065 95 V CA -0.108 62.223 62.300 0.053 0.000 0.894 95 V CB 2.105 34.006 31.823 0.130 0.000 1.004 95 V HN 0.954 nan 8.190 nan 0.000 0.424 96 T N 7.849 122.466 114.554 0.105 0.000 2.797 96 T HA 0.749 5.098 4.350 -0.001 0.000 0.279 96 T C -0.806 174.029 174.700 0.225 0.000 0.991 96 T CA -0.114 62.032 62.100 0.076 0.000 0.979 96 T CB 0.921 69.777 68.868 -0.021 0.000 0.943 96 T HN 0.648 nan 8.240 nan 0.000 0.444 97 F N -0.469 119.513 119.950 0.053 0.000 2.640 97 F HA 0.765 5.292 4.527 -0.001 0.000 0.324 97 F C -0.763 175.076 175.800 0.064 0.000 1.077 97 F CA -1.883 56.156 58.000 0.065 0.000 0.965 97 F CB 0.443 39.499 39.000 0.094 0.000 1.351 97 F HN 0.258 nan 8.300 nan 0.000 0.487 98 D N 0.925 121.437 120.400 0.186 0.000 2.317 98 D HA 0.341 4.980 4.640 -0.001 0.000 0.252 98 D C 0.965 177.315 176.300 0.083 0.000 1.174 98 D CA -0.177 53.866 54.000 0.072 0.000 0.866 98 D CB 1.902 42.750 40.800 0.080 0.000 1.127 98 D HN 0.461 nan 8.370 nan 0.000 0.467 99 V N 2.330 122.225 119.914 -0.032 0.000 2.490 99 V HA -0.241 3.878 4.120 -0.001 0.000 0.250 99 V C 2.006 178.114 176.094 0.025 0.000 1.061 99 V CA 1.895 64.174 62.300 -0.035 0.000 1.064 99 V CB -0.506 31.270 31.823 -0.079 0.000 0.670 99 V HN 0.637 nan 8.190 nan 0.000 0.461 100 S N -0.169 115.550 115.700 0.031 0.000 2.500 100 S HA -0.187 4.282 4.470 -0.001 0.000 0.239 100 S C 1.677 176.312 174.600 0.057 0.000 0.989 100 S CA 0.967 59.191 58.200 0.040 0.000 0.951 100 S CB -0.398 62.822 63.200 0.034 0.000 0.759 100 S HN 0.648 nan 8.310 nan 0.000 0.523 101 K N 0.597 121.044 120.400 0.078 0.000 2.432 101 K HA 0.182 4.501 4.320 -0.001 0.000 0.196 101 K C 0.016 176.646 176.600 0.050 0.000 1.038 101 K CA 0.312 56.643 56.287 0.074 0.000 0.986 101 K CB -0.183 32.373 32.500 0.094 0.000 0.782 101 K HN 0.415 nan 8.250 nan 0.000 0.485 102 L N 1.294 122.534 121.223 0.028 0.000 2.275 102 L HA 0.312 4.651 4.340 -0.001 0.000 0.288 102 L C -0.172 176.781 176.870 0.138 0.000 1.046 102 L CA -0.825 54.019 54.840 0.008 0.000 0.805 102 L CB 1.418 43.417 42.059 -0.100 0.000 1.193 102 L HN -0.066 nan 8.230 nan 0.000 0.426 103 A N 3.130 126.113 122.820 0.271 0.000 2.252 103 A HA 0.715 5.034 4.320 -0.001 0.000 0.309 103 A C 0.340 178.049 177.584 0.207 0.000 1.285 103 A CA -0.463 51.689 52.037 0.192 0.000 0.900 103 A CB 0.805 19.896 19.000 0.152 0.000 1.157 103 A HN 0.800 nan 8.150 nan 0.000 0.536 104 A N 1.781 124.681 122.820 0.133 0.000 2.466 104 A HA 0.515 4.834 4.320 -0.001 0.000 0.238 104 A C 1.575 179.197 177.584 0.063 0.000 1.074 104 A CA 0.722 52.821 52.037 0.104 0.000 0.774 104 A CB -0.287 18.753 19.000 0.066 0.000 1.015 104 A HN 2.676 nan 8.150 nan 0.000 0.498 105 G N -0.132 108.690 108.800 0.035 0.000 2.225 105 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.254 105 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.254 105 G C 0.138 175.015 174.900 -0.038 0.000 0.988 105 G CA 0.502 45.603 45.100 0.003 0.000 0.625 105 G HN 0.832 nan 8.290 nan 0.000 0.527 106 E N 0.832 120.994 120.200 -0.064 0.000 2.195 106 E HA 0.536 4.886 4.350 -0.001 0.000 0.271 106 E C -1.336 175.014 176.600 -0.416 0.000 0.923 106 E CA -0.567 55.688 56.400 -0.241 0.000 0.790 106 E CB 1.565 31.099 29.700 -0.276 0.000 1.155 106 E HN 0.234 nan 8.360 nan 0.000 0.402 107 D N 1.899 122.019 120.400 -0.467 0.000 2.248 107 D HA 0.284 4.924 4.640 -0.001 0.000 0.246 107 D C -1.082 174.892 176.300 -0.544 0.000 1.027 107 D CA -0.434 53.342 54.000 -0.373 0.000 0.853 107 D CB 0.799 41.517 40.800 -0.138 0.000 1.243 107 D HN 0.269 nan 8.370 nan 0.000 0.462 108 Y N 0.206 120.527 120.300 0.034 0.000 2.377 108 Y HA 0.555 5.104 4.550 -0.001 0.000 0.339 108 Y C 0.536 176.458 175.900 0.038 0.000 1.011 108 Y CA -0.993 57.132 58.100 0.041 0.000 1.093 108 Y CB 1.930 40.425 38.460 0.059 0.000 1.201 108 Y HN 0.298 nan 8.280 nan 0.000 0.455 109 A N 3.307 126.233 122.820 0.177 0.000 2.292 109 A HA 0.672 4.991 4.320 -0.001 0.000 0.319 109 A C -1.348 176.340 177.584 0.174 0.000 1.206 109 A CA -0.573 51.534 52.037 0.116 0.000 0.835 109 A CB -0.078 18.989 19.000 0.112 0.000 1.164 109 A HN 0.701 nan 8.150 nan 0.000 0.505 110 Y N 0.373 120.716 120.300 0.071 0.000 2.528 110 Y HA 0.865 5.414 4.550 -0.001 0.000 0.335 110 Y C -0.586 175.366 175.900 0.086 0.000 1.093 110 Y CA -2.192 55.769 58.100 -0.232 0.000 1.134 110 Y CB 0.826 38.962 38.460 -0.539 0.000 1.253 110 Y HN 0.838 nan 8.280 nan 0.000 0.478 111 F N -1.162 118.841 119.950 0.087 0.000 3.052 111 F HA 0.609 5.135 4.527 -0.001 0.000 0.323 111 F C -1.746 174.299 175.800 0.408 0.000 1.178 111 F CA -1.996 56.189 58.000 0.309 0.000 0.892 111 F CB 0.656 39.773 39.000 0.195 0.000 1.416 111 F HN 0.835 nan 8.300 nan 0.000 0.488 112 C N 1.570 121.265 119.300 0.658 0.000 2.379 112 C HA 0.689 5.148 4.460 -0.001 0.000 0.323 112 C C 0.931 176.261 174.990 0.567 0.000 1.262 112 C CA 0.353 59.673 59.018 0.504 0.000 1.581 112 C CB 0.631 28.621 27.740 0.417 0.000 2.221 112 C HN 0.945 nan 8.230 nan 0.000 0.497 113 S N 3.801 119.758 115.700 0.427 0.000 2.577 113 S HA 0.161 4.630 4.470 -0.001 0.000 0.219 113 S C 0.054 174.734 174.600 0.132 0.000 0.962 113 S CA -0.316 58.095 58.200 0.352 0.000 0.921 113 S CB -0.339 63.049 63.200 0.313 0.000 0.789 113 S HN 0.767 nan 8.310 nan 0.000 0.497 114 F N 3.975 123.880 119.950 -0.074 0.000 2.538 114 F HA 0.313 4.840 4.527 -0.000 0.000 0.371 114 F C -2.498 172.983 175.800 -0.532 0.000 1.087 114 F CA -2.169 55.507 58.000 -0.540 0.000 1.250 114 F CB 0.126 38.793 39.000 -0.554 0.000 1.110 114 F HN -0.015 nan 8.300 nan 0.000 0.570 115 P HA 0.004 nan 4.420 nan 0.000 0.249 115 P C 0.451 177.711 177.300 -0.067 0.000 1.140 115 P CA 2.092 64.920 63.100 -0.454 0.000 0.803 115 P CB -0.205 31.123 31.700 -0.619 0.000 0.745 116 G N 2.487 111.377 108.800 0.150 0.000 2.253 116 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.251 116 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.251 116 G C 1.110 176.215 174.900 0.342 0.000 0.998 116 G CA 0.219 45.480 45.100 0.267 0.000 0.621 116 G HN 0.625 nan 8.290 nan 0.000 0.524 117 H N -0.301 118.918 119.070 0.248 0.000 2.457 117 H HA -0.006 4.549 4.556 -0.001 0.000 0.294 117 H C 2.487 177.889 175.328 0.123 0.000 1.064 117 H CA 1.323 57.475 56.048 0.174 0.000 1.330 117 H CB -0.186 29.722 29.762 0.244 0.000 1.395 117 H HN 0.713 nan 8.280 nan 0.000 0.541 118 F N 0.843 120.918 119.950 0.209 0.000 2.333 118 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 118 F C 2.304 178.142 175.800 0.063 0.000 1.083 118 F CA 0.594 58.679 58.000 0.143 0.000 1.395 118 F CB -0.621 38.400 39.000 0.035 0.000 1.056 118 F HN -0.031 nan 8.300 nan 0.000 0.529 119 A N 0.916 123.152 122.820 -0.973 0.000 1.969 119 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 119 A C 2.009 179.405 177.584 -0.313 0.000 1.169 119 A CA 1.642 53.217 52.037 -0.770 0.000 0.635 119 A CB -0.547 18.076 19.000 -0.628 0.000 0.810 119 A HN 0.436 nan 8.150 nan 0.000 0.445 120 L N -2.016 119.091 121.223 -0.193 0.000 2.642 120 L HA 0.341 4.680 4.340 -0.001 0.000 0.233 120 L C 0.581 177.419 176.870 -0.053 0.000 1.077 120 L CA 0.601 55.373 54.840 -0.115 0.000 0.879 120 L CB -0.636 41.344 42.059 -0.132 0.000 1.151 120 L HN 0.369 nan 8.230 nan 0.000 0.495 121 M N 1.333 120.926 119.600 -0.011 0.000 2.385 121 M HA 0.313 4.792 4.480 -0.001 0.000 0.346 121 M C -0.326 176.190 176.300 0.360 0.000 1.180 121 M CA 0.116 55.459 55.300 0.071 0.000 1.154 121 M CB 1.055 33.524 32.600 -0.219 0.000 1.251 121 M HN -0.134 nan 8.290 nan 0.000 0.430 122 K N 1.542 122.135 120.400 0.321 0.000 2.532 122 K HA 0.887 5.207 4.320 -0.001 0.000 0.265 122 K C -1.233 175.339 176.600 -0.046 0.000 0.948 122 K CA -0.263 56.133 56.287 0.183 0.000 0.842 122 K CB 2.798 35.346 32.500 0.080 0.000 1.392 122 K HN 0.708 nan 8.250 nan 0.000 0.436 123 G N 0.020 108.551 108.800 -0.449 0.000 2.495 123 G HA2 0.485 4.444 3.960 -0.001 0.000 0.294 123 G HA3 0.485 4.444 3.960 -0.001 0.000 0.294 123 G C -1.519 172.972 174.900 -0.682 0.000 1.397 123 G CA -0.278 44.399 45.100 -0.704 0.000 0.790 123 G HN 0.534 nan 8.290 nan 0.000 0.486 124 V N -1.693 118.012 119.914 -0.347 0.000 2.555 124 V HA 0.872 4.992 4.120 -0.001 0.000 0.302 124 V C -0.330 175.864 176.094 0.166 0.000 1.038 124 V CA -1.047 61.209 62.300 -0.074 0.000 0.887 124 V CB 1.382 33.207 31.823 0.002 0.000 0.991 124 V HN 0.978 nan 8.190 nan 0.000 0.434 125 L N 4.555 125.956 121.223 0.298 0.000 2.317 125 L HA 0.843 5.183 4.340 -0.001 0.000 0.281 125 L C -0.322 176.718 176.870 0.284 0.000 1.024 125 L CA -0.332 54.718 54.840 0.351 0.000 0.810 125 L CB 1.472 43.786 42.059 0.424 0.000 1.240 125 L HN 1.034 nan 8.230 nan 0.000 0.427 126 K N 3.898 124.414 120.400 0.194 0.000 2.542 126 K HA 0.452 4.771 4.320 -0.001 0.000 0.259 126 K C -1.661 174.989 176.600 0.085 0.000 0.932 126 K CA -1.024 55.368 56.287 0.174 0.000 0.820 126 K CB 1.809 34.380 32.500 0.118 0.000 1.345 126 K HN 0.380 nan 8.250 nan 0.000 0.432 127 L N 2.128 123.407 121.223 0.094 0.000 2.380 127 L HA 0.414 4.754 4.340 -0.001 0.000 0.273 127 L C -0.724 176.158 176.870 0.019 0.000 1.138 127 L CA -0.102 54.755 54.840 0.029 0.000 0.832 127 L CB 1.460 43.557 42.059 0.064 0.000 1.124 127 L HN 0.619 nan 8.230 nan 0.000 0.454 128 V N 4.283 124.193 119.914 -0.008 0.000 3.040 128 V HA 0.809 4.928 4.120 -0.001 0.000 0.312 128 V C -1.337 174.758 176.094 0.001 0.000 1.115 128 V CA -0.264 62.038 62.300 0.002 0.000 0.998 128 V CB 2.359 34.182 31.823 -0.001 0.000 1.042 128 V HN 1.063 nan 8.190 nan 0.000 0.433 129 D N 0.000 120.405 120.400 0.008 0.000 6.856 129 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 129 D CA 0.000 54.005 54.000 0.008 0.000 0.868 129 D CB 0.000 40.805 40.800 0.008 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683