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 2bu1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.020 19.000 0.032 0.000 0.831 2 S N 1.514 117.241 115.700 0.046 0.000 2.507 2 S HA 0.136 4.606 4.470 -0.000 0.000 0.299 2 S C 1.219 175.871 174.600 0.087 0.000 1.214 2 S CA 0.549 58.784 58.200 0.058 0.000 1.137 2 S CB -0.392 62.833 63.200 0.043 0.000 1.009 2 S HN 0.938 nan 8.310 nan 0.000 0.512 3 N N 4.503 123.274 118.700 0.120 0.000 2.336 3 N HA 0.031 4.771 4.740 -0.000 0.000 0.189 3 N C -0.045 175.653 175.510 0.314 0.000 1.113 3 N CA -0.117 53.033 53.050 0.167 0.000 0.858 3 N CB -0.131 38.439 38.487 0.138 0.000 0.970 3 N HN 0.500 nan 8.380 nan 0.000 0.471 4 F N 3.217 123.206 119.950 0.065 0.000 2.679 4 F HA 0.312 4.839 4.527 -0.000 0.000 0.351 4 F C 0.177 176.042 175.800 0.109 0.000 1.279 4 F CA -1.039 56.995 58.000 0.057 0.000 1.227 4 F CB -1.127 37.729 39.000 -0.240 0.000 1.623 4 F HN 0.095 nan 8.300 nan 0.000 0.666 5 T N 0.788 115.559 114.554 0.361 0.000 2.864 5 T HA 0.339 4.689 4.350 -0.000 0.000 0.289 5 T C -0.423 174.541 174.700 0.440 0.000 1.082 5 T CA -1.002 61.223 62.100 0.207 0.000 1.009 5 T CB 1.645 70.603 68.868 0.149 0.000 1.234 5 T HN 0.425 nan 8.240 nan 0.000 0.526 6 Q N 0.467 120.410 119.800 0.239 0.000 2.395 6 Q HA 0.486 4.826 4.340 -0.000 0.000 0.271 6 Q C -1.160 175.002 176.000 0.271 0.000 1.026 6 Q CA -0.380 55.552 55.803 0.215 0.000 0.900 6 Q CB 0.162 28.939 28.738 0.066 0.000 1.266 6 Q HN 0.669 nan 8.270 nan 0.000 0.430 7 F N -0.667 119.277 119.950 -0.009 0.000 2.713 7 F HA 0.503 5.030 4.527 -0.000 0.000 0.311 7 F C -1.817 173.924 175.800 -0.098 0.000 1.141 7 F CA -1.336 56.622 58.000 -0.071 0.000 0.939 7 F CB 0.714 39.640 39.000 -0.123 0.000 1.325 7 F HN 0.140 nan 8.300 nan 0.000 0.453 8 V N 3.570 123.530 119.914 0.077 0.000 2.405 8 V HA 0.107 4.227 4.120 -0.000 0.000 0.264 8 V C 0.641 176.727 176.094 -0.013 0.000 1.048 8 V CA -0.087 62.181 62.300 -0.054 0.000 0.966 8 V CB 0.654 32.469 31.823 -0.013 0.000 1.015 8 V HN 0.887 nan 8.190 nan 0.000 0.477 9 L N 6.561 127.648 121.223 -0.226 0.000 2.127 9 L HA 0.229 4.569 4.340 -0.000 0.000 0.203 9 L C 0.793 177.597 176.870 -0.110 0.000 1.080 9 L CA 1.711 56.466 54.840 -0.142 0.000 0.768 9 L CB 0.481 42.359 42.059 -0.302 0.000 0.924 9 L HN 0.434 nan 8.230 nan 0.000 0.444 10 V N 1.413 121.208 119.914 -0.198 0.000 2.326 10 V HA 0.273 4.393 4.120 -0.000 0.000 0.281 10 V C -0.887 175.145 176.094 -0.104 0.000 1.015 10 V CA -0.915 61.298 62.300 -0.146 0.000 0.823 10 V CB 1.039 32.731 31.823 -0.217 0.000 1.009 10 V HN 0.111 nan 8.190 nan 0.000 0.436 11 D N 4.291 124.658 120.400 -0.055 0.000 2.393 11 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 11 D C 0.383 176.665 176.300 -0.030 0.000 1.192 11 D CA -0.013 53.964 54.000 -0.039 0.000 0.882 11 D CB 0.746 41.533 40.800 -0.021 0.000 1.038 11 D HN 0.412 nan 8.370 nan 0.000 0.499 12 N N 2.221 120.901 118.700 -0.034 0.000 2.279 12 N HA 0.179 4.919 4.740 -0.000 0.000 0.226 12 N C 0.889 176.390 175.510 -0.016 0.000 1.126 12 N CA 0.215 53.253 53.050 -0.021 0.000 0.846 12 N CB 0.876 39.350 38.487 -0.022 0.000 1.050 12 N HN 0.699 nan 8.380 nan 0.000 0.502 13 G N -0.248 108.542 108.800 -0.016 0.000 2.130 13 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 13 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 13 G C 0.903 175.796 174.900 -0.013 0.000 0.999 13 G CA 0.263 45.356 45.100 -0.012 0.000 0.686 13 G HN 0.648 nan 8.290 nan 0.000 0.515 14 G N -1.958 106.832 108.800 -0.018 0.000 2.336 14 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.233 14 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.233 14 G C 0.492 175.381 174.900 -0.019 0.000 1.053 14 G CA 0.967 46.056 45.100 -0.018 0.000 0.625 14 G HN 1.733 nan 8.290 nan 0.000 0.511 15 T N 0.881 115.425 114.554 -0.016 0.000 2.788 15 T HA 0.584 4.934 4.350 -0.000 0.000 0.296 15 T C 0.956 175.646 174.700 -0.017 0.000 1.009 15 T CA 1.337 63.428 62.100 -0.015 0.000 0.949 15 T CB 0.566 69.428 68.868 -0.009 0.000 0.946 15 T HN 2.042 nan 8.240 nan 0.000 0.453 16 G N 3.968 112.755 108.800 -0.021 0.000 2.130 16 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 16 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 16 G C -0.212 174.663 174.900 -0.042 0.000 0.999 16 G CA -0.578 44.509 45.100 -0.022 0.000 0.686 16 G HN 0.648 nan 8.290 nan 0.000 0.515 17 D N -0.431 119.937 120.400 -0.054 0.000 2.368 17 D HA 0.434 5.074 4.640 -0.000 0.000 0.240 17 D C 0.525 176.748 176.300 -0.128 0.000 1.169 17 D CA 0.170 54.120 54.000 -0.084 0.000 0.906 17 D CB 1.739 42.496 40.800 -0.072 0.000 1.187 17 D HN 0.125 nan 8.370 nan 0.000 0.435 18 V N 1.957 121.748 119.914 -0.206 0.000 2.350 18 V HA 0.230 4.350 4.120 -0.000 0.000 0.285 18 V C 0.352 176.264 176.094 -0.303 0.000 1.014 18 V CA -0.481 61.632 62.300 -0.312 0.000 0.831 18 V CB 1.627 33.069 31.823 -0.635 0.000 1.000 18 V HN 0.458 nan 8.190 nan 0.000 0.433 19 T N 4.441 118.856 114.554 -0.233 0.000 2.875 19 T HA 0.582 4.932 4.350 -0.000 0.000 0.284 19 T C -0.513 174.031 174.700 -0.260 0.000 0.995 19 T CA -0.241 61.718 62.100 -0.234 0.000 1.060 19 T CB 1.892 70.677 68.868 -0.139 0.000 0.967 19 T HN 0.354 nan 8.240 nan 0.000 0.476 20 V N 2.143 121.829 119.914 -0.381 0.000 2.604 20 V HA 0.829 4.948 4.120 -0.000 0.000 0.305 20 V C -0.563 175.451 176.094 -0.133 0.000 1.043 20 V CA -0.515 61.606 62.300 -0.298 0.000 0.888 20 V CB 1.560 33.074 31.823 -0.515 0.000 0.995 20 V HN 1.093 nan 8.190 nan 0.000 0.429 21 A N 7.039 129.896 122.820 0.062 0.000 2.413 21 A HA 0.963 5.283 4.320 -0.000 0.000 0.307 21 A C -2.945 174.689 177.584 0.085 0.000 1.087 21 A CA -2.080 50.028 52.037 0.119 0.000 0.750 21 A CB 1.876 20.877 19.000 0.000 0.000 1.296 21 A HN 0.636 nan 8.150 nan 0.000 0.423 22 P HA -0.006 nan 4.420 nan 0.000 0.260 22 P C 0.565 177.701 177.300 -0.273 0.000 1.172 22 P CA 1.051 63.756 63.100 -0.658 0.000 0.760 22 P CB 0.674 31.676 31.700 -1.164 0.000 0.773 23 S N 0.930 116.559 115.700 -0.118 0.000 2.684 23 S HA 0.243 4.713 4.470 -0.000 0.000 0.268 23 S C 0.305 174.937 174.600 0.053 0.000 1.075 23 S CA -0.190 58.005 58.200 -0.008 0.000 1.184 23 S CB 0.059 63.285 63.200 0.044 0.000 1.129 23 S HN 0.434 nan 8.310 nan 0.000 0.630 24 N N -0.486 118.289 118.700 0.125 0.000 2.815 24 N HA 0.416 5.156 4.740 -0.000 0.000 0.253 24 N C -2.076 173.608 175.510 0.291 0.000 1.202 24 N CA -0.553 52.595 53.050 0.164 0.000 0.925 24 N CB 1.285 39.839 38.487 0.112 0.000 1.622 24 N HN 0.055 nan 8.380 nan 0.000 0.497 25 F N 1.174 121.141 119.950 0.028 0.000 2.901 25 F HA 0.554 5.081 4.527 0.000 0.000 0.329 25 F C 0.080 175.853 175.800 -0.045 0.000 1.185 25 F CA -0.304 57.672 58.000 -0.040 0.000 1.114 25 F CB 0.090 39.094 39.000 0.006 0.000 1.199 25 F HN 0.573 nan 8.300 nan 0.000 0.513 26 A N 1.253 124.061 122.820 -0.019 0.000 2.524 26 A HA 0.212 4.532 4.320 -0.000 0.000 0.250 26 A C 1.054 178.525 177.584 -0.190 0.000 1.078 26 A CA 0.680 52.662 52.037 -0.092 0.000 0.761 26 A CB -0.304 18.679 19.000 -0.029 0.000 1.012 26 A HN 0.527 nan 8.150 nan 0.000 0.500 27 N N 0.967 119.529 118.700 -0.231 0.000 2.776 27 N HA -0.223 4.516 4.740 -0.000 0.000 0.249 27 N C 0.998 176.315 175.510 -0.321 0.000 1.111 27 N CA 1.979 54.892 53.050 -0.228 0.000 0.711 27 N CB -1.259 37.145 38.487 -0.137 0.000 1.065 27 N HN 2.062 nan 8.380 nan 0.000 0.556 28 G N -1.778 106.667 108.800 -0.591 0.000 2.212 28 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.266 28 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.266 28 G C 0.106 174.741 174.900 -0.442 0.000 0.978 28 G CA 0.477 45.195 45.100 -0.637 0.000 0.632 28 G HN 0.471 nan 8.290 nan 0.000 0.537 29 V N 1.908 121.635 119.914 -0.313 0.000 2.372 29 V HA 0.641 4.761 4.120 -0.000 0.000 0.261 29 V C 0.958 177.009 176.094 -0.072 0.000 1.055 29 V CA -0.184 62.041 62.300 -0.125 0.000 0.930 29 V CB 0.727 32.517 31.823 -0.055 0.000 1.031 29 V HN 0.973 nan 8.190 nan 0.000 0.479 30 A N 4.884 127.673 122.820 -0.052 0.000 2.401 30 A HA 0.590 4.910 4.320 -0.000 0.000 0.259 30 A C 0.119 177.632 177.584 -0.119 0.000 1.103 30 A CA -0.252 51.634 52.037 -0.251 0.000 0.789 30 A CB 0.461 18.954 19.000 -0.844 0.000 1.035 30 A HN 0.857 nan 8.150 nan 0.000 0.491 31 E N 2.216 122.384 120.200 -0.053 0.000 2.317 31 E HA 0.506 4.856 4.350 -0.000 0.000 0.270 31 E C -1.697 174.984 176.600 0.135 0.000 0.885 31 E CA -0.593 55.901 56.400 0.157 0.000 0.760 31 E CB 1.321 31.120 29.700 0.165 0.000 1.227 31 E HN 0.743 nan 8.360 nan 0.000 0.434 32 W N 4.983 126.436 121.300 0.254 0.000 2.915 32 W HA 0.528 5.187 4.660 -0.000 0.000 0.337 32 W C -0.360 176.207 176.519 0.080 0.000 1.102 32 W CA -0.760 56.678 57.345 0.155 0.000 1.224 32 W CB 1.732 31.281 29.460 0.149 0.000 1.416 32 W HN 0.499 nan 8.180 nan 0.000 0.503 33 I N -0.410 120.307 120.570 0.245 0.000 2.994 33 I HA 0.603 4.773 4.170 -0.000 0.000 0.306 33 I C 0.152 176.324 176.117 0.091 0.000 1.195 33 I CA -0.847 60.546 61.300 0.156 0.000 1.001 33 I CB 1.898 39.969 38.000 0.119 0.000 1.244 33 I HN 0.216 nan 8.210 nan 0.000 0.437 34 S N 1.804 117.561 115.700 0.095 0.000 2.655 34 S HA 0.303 4.773 4.470 -0.000 0.000 0.265 34 S C 0.366 174.995 174.600 0.050 0.000 1.240 34 S CA -0.545 57.689 58.200 0.056 0.000 0.986 34 S CB 1.350 64.625 63.200 0.125 0.000 0.985 34 S HN 0.740 nan 8.310 nan 0.000 0.562 35 S N 1.854 117.570 115.700 0.027 0.000 3.869 35 S HA 0.326 4.796 4.470 -0.000 0.000 0.241 35 S C -0.564 174.052 174.600 0.028 0.000 1.363 35 S CA -0.613 57.599 58.200 0.019 0.000 0.894 35 S CB -1.907 61.294 63.200 0.002 0.000 1.519 35 S HN 0.630 nan 8.310 nan 0.000 0.470 36 N N 0.500 119.219 118.700 0.033 0.000 3.039 36 N HA 0.283 5.023 4.740 -0.000 0.000 0.257 36 N C -1.031 174.486 175.510 0.012 0.000 1.497 36 N CA -0.614 52.450 53.050 0.024 0.000 0.861 36 N CB 1.662 40.173 38.487 0.039 0.000 1.479 36 N HN 0.521 nan 8.380 nan 0.000 0.547 37 S N -0.257 115.441 115.700 -0.004 0.000 2.593 37 S HA 0.236 4.706 4.470 -0.000 0.000 0.269 37 S C 1.054 175.652 174.600 -0.003 0.000 1.334 37 S CA -0.332 57.862 58.200 -0.010 0.000 1.015 37 S CB 1.184 64.367 63.200 -0.029 0.000 0.912 37 S HN 0.466 nan 8.310 nan 0.000 0.541 38 R N 0.765 121.268 120.500 0.004 0.000 2.237 38 R HA -0.050 4.290 4.340 -0.000 0.000 0.219 38 R C 2.252 178.555 176.300 0.005 0.000 1.080 38 R CA 1.157 57.266 56.100 0.015 0.000 0.995 38 R CB -0.477 29.839 30.300 0.026 0.000 0.875 38 R HN 0.902 nan 8.270 nan 0.000 0.462 39 S N -0.051 115.640 115.700 -0.014 0.000 2.461 39 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 39 S C 1.465 176.035 174.600 -0.051 0.000 1.005 39 S CA 0.448 58.633 58.200 -0.025 0.000 0.942 39 S CB 0.235 63.408 63.200 -0.046 0.000 0.776 39 S HN 0.330 nan 8.310 nan 0.000 0.514 40 Q N 0.436 120.201 119.800 -0.058 0.000 2.171 40 Q HA 0.516 4.856 4.340 -0.000 0.000 0.218 40 Q C 0.271 176.223 176.000 -0.081 0.000 0.822 40 Q CA -0.106 55.649 55.803 -0.080 0.000 0.987 40 Q CB 1.032 29.721 28.738 -0.082 0.000 1.144 40 Q HN 0.618 nan 8.270 nan 0.000 0.494 41 A N 0.345 123.139 122.820 -0.043 0.000 2.287 41 A HA 0.415 4.735 4.320 -0.000 0.000 0.273 41 A C -1.036 176.523 177.584 -0.042 0.000 1.091 41 A CA -0.200 51.842 52.037 0.009 0.000 0.817 41 A CB 0.245 19.277 19.000 0.053 0.000 1.069 41 A HN 0.213 nan 8.150 nan 0.000 0.492 42 Y N 0.460 120.756 120.300 -0.006 0.000 2.327 42 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 42 Y C 0.585 176.497 175.900 0.021 0.000 1.035 42 Y CA 0.496 58.590 58.100 -0.010 0.000 1.165 42 Y CB 1.257 39.697 38.460 -0.033 0.000 1.181 42 Y HN 0.665 nan 8.280 nan 0.000 0.494 43 K N 2.496 122.992 120.400 0.161 0.000 2.378 43 K HA 0.791 5.111 4.320 -0.000 0.000 0.252 43 K C -2.010 174.717 176.600 0.212 0.000 0.931 43 K CA -0.685 55.710 56.287 0.180 0.000 0.794 43 K CB 1.489 34.076 32.500 0.144 0.000 1.181 43 K HN 0.472 nan 8.250 nan 0.000 0.425 44 V N 2.844 122.941 119.914 0.304 0.000 2.577 44 V HA 0.457 4.577 4.120 -0.000 0.000 0.303 44 V C -0.635 175.778 176.094 0.532 0.000 1.042 44 V CA -0.714 61.800 62.300 0.356 0.000 0.872 44 V CB 1.797 33.801 31.823 0.301 0.000 0.998 44 V HN 1.009 nan 8.190 nan 0.000 0.423 45 T N 0.561 115.361 114.554 0.410 0.000 2.893 45 T HA 0.768 5.118 4.350 -0.000 0.000 0.291 45 T C -0.851 174.068 174.700 0.364 0.000 1.028 45 T CA -0.771 61.562 62.100 0.388 0.000 0.995 45 T CB 1.794 70.803 68.868 0.235 0.000 1.051 45 T HN 0.904 nan 8.240 nan 0.000 0.470 46 C N 2.586 122.097 119.300 0.351 0.000 2.985 46 C HA 0.905 5.365 4.460 -0.000 0.000 0.332 46 C C -0.881 174.222 174.990 0.188 0.000 1.164 46 C CA 0.168 59.365 59.018 0.298 0.000 1.347 46 C CB 0.654 28.643 27.740 0.415 0.000 1.764 46 C HN 1.506 nan 8.230 nan 0.000 0.489 47 S N 3.706 119.495 115.700 0.148 0.000 2.570 47 S HA 0.898 5.368 4.470 -0.000 0.000 0.270 47 S C -1.376 173.218 174.600 -0.011 0.000 1.149 47 S CA -0.576 57.652 58.200 0.048 0.000 0.837 47 S CB 1.302 64.500 63.200 -0.003 0.000 1.124 47 S HN 1.380 nan 8.310 nan 0.000 0.465 48 V N 0.894 120.727 119.914 -0.135 0.000 2.962 48 V HA 0.926 5.046 4.120 -0.000 0.000 0.313 48 V C -0.306 175.648 176.094 -0.234 0.000 1.099 48 V CA -0.997 61.093 62.300 -0.349 0.000 0.971 48 V CB 1.567 33.035 31.823 -0.591 0.000 1.028 48 V HN 1.302 nan 8.190 nan 0.000 0.430 49 R N 1.642 121.999 120.500 -0.238 0.000 2.712 49 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 49 R C -1.448 174.766 176.300 -0.143 0.000 1.032 49 R CA -0.979 55.029 56.100 -0.154 0.000 0.874 49 R CB 1.954 32.190 30.300 -0.106 0.000 1.256 49 R HN 0.605 nan 8.270 nan 0.000 0.468 50 Q N 1.238 120.974 119.800 -0.107 0.000 2.421 50 Q HA 0.195 4.535 4.340 -0.000 0.000 0.242 50 Q C 0.134 176.093 176.000 -0.069 0.000 1.024 50 Q CA -0.058 55.691 55.803 -0.091 0.000 0.891 50 Q CB 1.356 30.046 28.738 -0.081 0.000 1.222 50 Q HN 0.788 nan 8.270 nan 0.000 0.483 51 S N 1.859 117.523 115.700 -0.061 0.000 2.402 51 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 51 S C 0.801 175.380 174.600 -0.034 0.000 1.021 51 S CA 0.669 58.844 58.200 -0.042 0.000 0.974 51 S CB -0.125 63.057 63.200 -0.030 0.000 0.800 51 S HN 0.674 nan 8.310 nan 0.000 0.484 52 S N -0.836 114.841 115.700 -0.038 0.000 2.727 52 S HA 0.783 5.253 4.470 -0.000 0.000 0.278 52 S C 0.732 175.306 174.600 -0.043 0.000 1.186 52 S CA -0.364 57.817 58.200 -0.032 0.000 0.836 52 S CB 0.752 63.941 63.200 -0.019 0.000 1.186 52 S HN 0.485 nan 8.310 nan 0.000 0.499 53 A N 0.008 122.807 122.820 -0.035 0.000 2.015 53 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 53 A C 2.022 179.561 177.584 -0.074 0.000 1.163 53 A CA 1.925 53.935 52.037 -0.046 0.000 0.646 53 A CB -0.946 18.039 19.000 -0.024 0.000 0.806 53 A HN 0.736 nan 8.150 nan 0.000 0.448 54 Q N -0.519 119.247 119.800 -0.057 0.000 2.391 54 Q HA 0.139 4.479 4.340 -0.000 0.000 0.211 54 Q C -0.433 175.505 176.000 -0.102 0.000 0.908 54 Q CA 0.333 56.089 55.803 -0.079 0.000 0.920 54 Q CB 0.377 29.125 28.738 0.017 0.000 1.056 54 Q HN 0.612 nan 8.270 nan 0.000 0.523 55 N N -0.177 118.482 118.700 -0.068 0.000 2.312 55 N HA 0.412 5.152 4.740 -0.000 0.000 0.296 55 N C -1.126 174.345 175.510 -0.064 0.000 1.193 55 N CA -0.517 52.500 53.050 -0.054 0.000 0.773 55 N CB 1.598 40.075 38.487 -0.016 0.000 1.435 55 N HN -0.040 nan 8.380 nan 0.000 0.484 56 R N 0.551 121.018 120.500 -0.055 0.000 2.711 56 R HA 0.474 4.814 4.340 -0.000 0.000 0.284 56 R C -0.615 175.651 176.300 -0.056 0.000 0.968 56 R CA -0.675 55.375 56.100 -0.084 0.000 0.924 56 R CB 2.301 32.540 30.300 -0.101 0.000 1.162 56 R HN 0.416 nan 8.270 nan 0.000 0.465 57 K N 2.223 122.560 120.400 -0.104 0.000 2.507 57 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 57 K C -1.658 174.887 176.600 -0.091 0.000 0.943 57 K CA -0.562 55.703 56.287 -0.037 0.000 0.794 57 K CB 1.328 33.820 32.500 -0.014 0.000 1.188 57 K HN 0.437 nan 8.250 nan 0.000 0.428 58 Y N 1.129 121.436 120.300 0.011 0.000 2.330 58 Y HA 0.254 4.804 4.550 -0.000 0.000 0.336 58 Y C 0.219 176.136 175.900 0.027 0.000 1.036 58 Y CA -0.182 57.930 58.100 0.020 0.000 1.125 58 Y CB 2.187 40.660 38.460 0.023 0.000 1.194 58 Y HN 0.358 nan 8.280 nan 0.000 0.469 59 T N 5.849 120.505 114.554 0.170 0.000 2.791 59 T HA 0.583 4.933 4.350 -0.000 0.000 0.288 59 T C -0.496 174.294 174.700 0.151 0.000 0.999 59 T CA -0.468 61.707 62.100 0.126 0.000 0.952 59 T CB 0.095 69.009 68.868 0.076 0.000 0.938 59 T HN 0.367 nan 8.240 nan 0.000 0.444 60 I N 3.625 124.279 120.570 0.139 0.000 2.436 60 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 60 I C -0.089 176.107 176.117 0.131 0.000 1.010 60 I CA -0.831 60.556 61.300 0.145 0.000 1.098 60 I CB 1.770 39.838 38.000 0.113 0.000 1.266 60 I HN 0.274 nan 8.210 nan 0.000 0.434 61 K N 5.456 125.949 120.400 0.155 0.000 2.316 61 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 61 K C -1.381 175.317 176.600 0.164 0.000 0.934 61 K CA -0.841 55.538 56.287 0.152 0.000 0.802 61 K CB 3.209 35.802 32.500 0.156 0.000 1.171 61 K HN 0.241 nan 8.250 nan 0.000 0.426 62 V N 1.996 121.996 119.914 0.145 0.000 2.709 62 V HA 0.313 4.433 4.120 -0.000 0.000 0.308 62 V C -0.870 175.274 176.094 0.085 0.000 1.062 62 V CA -0.889 61.488 62.300 0.128 0.000 0.901 62 V CB 2.068 33.957 31.823 0.110 0.000 1.003 62 V HN 0.749 nan 8.190 nan 0.000 0.425 63 E N 2.465 122.690 120.200 0.042 0.000 2.199 63 E HA 0.685 5.035 4.350 -0.000 0.000 0.265 63 E C -1.572 174.940 176.600 -0.147 0.000 0.882 63 E CA -0.571 55.761 56.400 -0.113 0.000 0.759 63 E CB 2.678 32.311 29.700 -0.110 0.000 1.148 63 E HN 0.431 nan 8.360 nan 0.000 0.412 64 V N 4.770 124.540 119.914 -0.239 0.000 2.487 64 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 64 V C -2.198 173.679 176.094 -0.361 0.000 1.028 64 V CA -1.903 60.209 62.300 -0.314 0.000 0.860 64 V CB 1.736 33.486 31.823 -0.122 0.000 0.991 64 V HN 0.595 nan 8.190 nan 0.000 0.427 65 P HA 0.213 nan 4.420 nan 0.000 0.278 65 P C -0.940 176.286 177.300 -0.122 0.000 1.238 65 P CA -0.614 62.324 63.100 -0.270 0.000 0.794 65 P CB 1.225 32.736 31.700 -0.315 0.000 0.955 66 K N 2.247 122.667 120.400 0.033 0.000 2.339 66 K HA 0.191 4.511 4.320 -0.000 0.000 0.286 66 K C 0.364 177.068 176.600 0.174 0.000 1.050 66 K CA -0.405 55.924 56.287 0.071 0.000 0.956 66 K CB 0.512 33.028 32.500 0.027 0.000 0.990 66 K HN 0.140 nan 8.250 nan 0.000 0.475 67 V N 3.451 123.430 119.914 0.109 0.000 2.795 67 V HA 0.070 4.190 4.120 -0.000 0.000 0.243 67 V C 0.659 176.845 176.094 0.152 0.000 1.069 67 V CA 0.661 63.038 62.300 0.128 0.000 1.089 67 V CB 0.056 31.933 31.823 0.090 0.000 0.756 67 V HN 0.913 nan 8.190 nan 0.000 0.471 68 A N 1.167 124.053 122.820 0.109 0.000 2.548 68 A HA 0.335 4.655 4.320 -0.000 0.000 0.247 68 A C 1.353 179.033 177.584 0.159 0.000 1.067 68 A CA 0.919 53.011 52.037 0.091 0.000 0.757 68 A CB -0.677 18.343 19.000 0.033 0.000 0.996 68 A HN 1.469 nan 8.150 nan 0.000 0.504 69 T N -0.762 113.883 114.554 0.152 0.000 6.157 69 T HA -0.297 4.053 4.350 -0.000 0.000 0.281 69 T C 0.245 175.111 174.700 0.278 0.000 2.039 69 T CA 1.571 63.785 62.100 0.191 0.000 3.312 69 T CB -2.435 66.546 68.868 0.188 0.000 1.589 69 T HN 1.507 nan 8.240 nan 0.000 1.129 70 Q N 0.832 120.784 119.800 0.254 0.000 2.364 70 Q HA 0.371 4.711 4.340 -0.000 0.000 0.267 70 Q C -0.751 175.227 176.000 -0.036 0.000 0.999 70 Q CA 0.454 56.309 55.803 0.088 0.000 0.886 70 Q CB 0.600 29.395 28.738 0.094 0.000 1.243 70 Q HN 0.518 nan 8.270 nan 0.000 0.415 71 T N 4.125 118.581 114.554 -0.163 0.000 2.853 71 T HA 0.244 4.594 4.350 -0.000 0.000 0.317 71 T C -0.481 174.144 174.700 -0.125 0.000 1.059 71 T CA -0.566 61.464 62.100 -0.116 0.000 0.954 71 T CB 0.717 69.507 68.868 -0.130 0.000 0.994 71 T HN 0.471 nan 8.240 nan 0.000 0.479 72 V N 3.380 123.250 119.914 -0.073 0.000 2.539 72 V HA 0.247 4.367 4.120 -0.000 0.000 0.300 72 V C 1.663 177.717 176.094 -0.066 0.000 1.019 72 V CA 1.363 63.626 62.300 -0.061 0.000 1.160 72 V CB -0.208 31.598 31.823 -0.029 0.000 0.901 72 V HN 1.219 nan 8.190 nan 0.000 0.481 73 G N 3.492 112.247 108.800 -0.074 0.000 2.179 73 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.260 73 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.260 73 G C 0.543 175.393 174.900 -0.084 0.000 0.977 73 G CA 0.089 45.150 45.100 -0.066 0.000 0.641 73 G HN 1.361 nan 8.290 nan 0.000 0.533 74 G N -1.215 107.514 108.800 -0.119 0.000 2.547 74 G HA2 0.602 4.562 3.960 -0.000 0.000 0.291 74 G HA3 0.602 4.562 3.960 -0.000 0.000 0.291 74 G C -0.100 174.703 174.900 -0.162 0.000 1.211 74 G CA 0.044 45.065 45.100 -0.131 0.000 0.950 74 G HN 0.891 nan 8.290 nan 0.000 0.504 75 V N 0.992 120.820 119.914 -0.143 0.000 2.348 75 V HA 0.270 4.390 4.120 -0.000 0.000 0.270 75 V C -0.229 175.747 176.094 -0.197 0.000 1.037 75 V CA -0.237 61.980 62.300 -0.138 0.000 0.872 75 V CB 0.727 32.502 31.823 -0.079 0.000 1.002 75 V HN 0.709 nan 8.190 nan 0.000 0.464 76 E N 5.827 125.852 120.200 -0.291 0.000 2.145 76 E HA 0.549 4.899 4.350 -0.000 0.000 0.262 76 E C -1.367 175.135 176.600 -0.165 0.000 0.883 76 E CA -0.746 55.391 56.400 -0.438 0.000 0.748 76 E CB 1.932 30.902 29.700 -1.216 0.000 1.140 76 E HN 0.295 nan 8.360 nan 0.000 0.417 77 L N 3.566 124.810 121.223 0.035 0.000 2.341 77 L HA 0.555 4.895 4.340 -0.000 0.000 0.267 77 L C -1.950 175.065 176.870 0.241 0.000 1.009 77 L CA -2.315 52.607 54.840 0.137 0.000 0.819 77 L CB 0.690 42.792 42.059 0.072 0.000 1.323 77 L HN 0.472 nan 8.230 nan 0.000 0.425 78 P HA 0.237 nan 4.420 nan 0.000 0.276 78 P C 0.903 178.349 177.300 0.244 0.000 1.244 78 P CA -0.484 62.717 63.100 0.167 0.000 0.801 78 P CB 1.542 33.309 31.700 0.111 0.000 1.006 79 V N 1.660 121.683 119.914 0.182 0.000 2.392 79 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 79 V C 2.609 178.845 176.094 0.237 0.000 1.059 79 V CA 2.643 65.065 62.300 0.203 0.000 1.051 79 V CB -1.550 30.363 31.823 0.149 0.000 0.658 79 V HN 0.779 nan 8.190 nan 0.000 0.455 80 A N -0.332 122.601 122.820 0.187 0.000 2.070 80 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 80 A C 2.255 179.907 177.584 0.114 0.000 1.159 80 A CA 1.749 53.892 52.037 0.175 0.000 0.656 80 A CB -0.471 18.595 19.000 0.110 0.000 0.800 80 A HN 0.596 nan 8.150 nan 0.000 0.453 81 A N -2.523 120.342 122.820 0.075 0.000 2.178 81 A HA 0.150 4.470 4.320 -0.000 0.000 0.211 81 A C 1.329 178.731 177.584 -0.303 0.000 1.157 81 A CA 0.475 52.437 52.037 -0.124 0.000 0.780 81 A CB -0.488 18.397 19.000 -0.193 0.000 0.828 81 A HN 0.699 nan 8.150 nan 0.000 0.476 82 W N -0.080 121.219 121.300 -0.001 0.000 3.005 82 W HA 0.397 5.057 4.660 -0.000 0.000 0.374 82 W C 0.341 176.809 176.519 -0.085 0.000 1.076 82 W CA -0.311 57.012 57.345 -0.036 0.000 1.794 82 W CB 0.585 30.025 29.460 -0.034 0.000 1.113 82 W HN -0.023 nan 8.180 nan 0.000 0.584 83 R N -0.235 120.300 120.500 0.058 0.000 2.651 83 R HA 0.527 4.867 4.340 -0.000 0.000 0.278 83 R C -0.693 175.461 176.300 -0.244 0.000 1.010 83 R CA -0.653 55.358 56.100 -0.149 0.000 0.896 83 R CB 2.210 32.354 30.300 -0.259 0.000 1.211 83 R HN -0.303 nan 8.270 nan 0.000 0.456 84 S N 1.424 116.920 115.700 -0.340 0.000 2.501 84 S HA 0.560 5.030 4.470 -0.000 0.000 0.301 84 S C -1.371 172.996 174.600 -0.389 0.000 1.096 84 S CA -0.525 57.549 58.200 -0.211 0.000 1.063 84 S CB 0.773 63.916 63.200 -0.094 0.000 1.042 84 S HN 0.340 nan 8.310 nan 0.000 0.494 85 Y N 1.570 121.883 120.300 0.021 0.000 2.350 85 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 85 Y C -0.438 175.483 175.900 0.035 0.000 0.961 85 Y CA -0.971 57.147 58.100 0.031 0.000 1.100 85 Y CB 1.201 39.679 38.460 0.031 0.000 1.179 85 Y HN 0.462 nan 8.280 nan 0.000 0.454 86 L N 4.587 125.912 121.223 0.170 0.000 2.313 86 L HA 0.567 4.907 4.340 -0.000 0.000 0.283 86 L C -1.098 175.848 176.870 0.126 0.000 1.013 86 L CA -0.387 54.526 54.840 0.121 0.000 0.816 86 L CB 1.153 43.264 42.059 0.088 0.000 1.236 86 L HN 0.690 nan 8.230 nan 0.000 0.419 87 N N 6.275 125.037 118.700 0.102 0.000 2.448 87 N HA 0.445 5.185 4.740 -0.000 0.000 0.279 87 N C -1.658 173.895 175.510 0.072 0.000 1.025 87 N CA -0.299 52.805 53.050 0.090 0.000 0.898 87 N CB 1.321 39.855 38.487 0.077 0.000 1.303 87 N HN 0.712 nan 8.380 nan 0.000 0.495 88 M N 2.011 121.656 119.600 0.075 0.000 2.311 88 M HA 0.358 4.838 4.480 -0.000 0.000 0.325 88 M C -0.655 175.689 176.300 0.073 0.000 1.061 88 M CA -0.491 54.847 55.300 0.064 0.000 0.957 88 M CB 2.099 34.733 32.600 0.056 0.000 1.646 88 M HN 0.214 nan 8.290 nan 0.000 0.434 89 E N 3.047 123.286 120.200 0.065 0.000 2.224 89 E HA 0.462 4.812 4.350 -0.000 0.000 0.265 89 E C -1.721 174.924 176.600 0.075 0.000 0.878 89 E CA -0.854 55.591 56.400 0.075 0.000 0.759 89 E CB 3.020 32.755 29.700 0.057 0.000 1.164 89 E HN 0.363 nan 8.360 nan 0.000 0.414 90 L N 2.682 123.971 121.223 0.109 0.000 2.319 90 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 90 L C -0.850 176.100 176.870 0.132 0.000 1.005 90 L CA -0.104 54.800 54.840 0.106 0.000 0.828 90 L CB 1.720 43.835 42.059 0.093 0.000 1.227 90 L HN 0.328 nan 8.230 nan 0.000 0.415 91 T N 6.829 121.435 114.554 0.087 0.000 2.749 91 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 91 T C -0.117 174.627 174.700 0.074 0.000 0.970 91 T CA 0.011 62.154 62.100 0.072 0.000 0.980 91 T CB 0.347 69.243 68.868 0.046 0.000 0.924 91 T HN 0.409 nan 8.240 nan 0.000 0.456 92 I N 5.481 126.099 120.570 0.079 0.000 2.439 92 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 92 I C -2.452 173.687 176.117 0.038 0.000 1.021 92 I CA -2.765 58.579 61.300 0.074 0.000 1.091 92 I CB 2.256 40.323 38.000 0.112 0.000 1.242 92 I HN 0.290 nan 8.210 nan 0.000 0.439 93 P HA 0.063 nan 4.420 nan 0.000 0.266 93 P C 1.234 178.480 177.300 -0.089 0.000 1.195 93 P CA -0.147 62.962 63.100 0.015 0.000 0.768 93 P CB 0.541 32.332 31.700 0.152 0.000 0.838 94 I N -1.833 118.554 120.570 -0.304 0.000 2.800 94 I HA -0.202 3.968 4.170 -0.000 0.000 0.266 94 I C 0.615 176.488 176.117 -0.407 0.000 1.249 94 I CA 1.583 62.649 61.300 -0.390 0.000 1.458 94 I CB -0.789 36.912 38.000 -0.499 0.000 1.093 94 I HN 0.119 nan 8.210 nan 0.000 0.466 95 F N 2.283 122.241 119.950 0.015 0.000 2.789 95 F HA 0.407 4.934 4.527 -0.000 0.000 0.300 95 F C 1.826 177.635 175.800 0.016 0.000 1.132 95 F CA -0.137 57.871 58.000 0.013 0.000 1.404 95 F CB -0.628 38.378 39.000 0.010 0.000 1.114 95 F HN 0.017 nan 8.300 nan 0.000 0.584 96 A N 1.177 124.078 122.820 0.135 0.000 2.492 96 A HA 0.391 4.711 4.320 -0.000 0.000 0.254 96 A C 0.830 178.457 177.584 0.071 0.000 1.091 96 A CA -0.031 52.065 52.037 0.099 0.000 0.768 96 A CB -0.424 18.622 19.000 0.077 0.000 1.028 96 A HN 0.312 nan 8.150 nan 0.000 0.498 97 T N 0.856 115.450 114.554 0.066 0.000 2.770 97 T HA 0.187 4.537 4.350 -0.000 0.000 0.281 97 T C 1.037 175.760 174.700 0.039 0.000 0.981 97 T CA -0.242 61.888 62.100 0.049 0.000 0.955 97 T CB 0.322 69.217 68.868 0.044 0.000 1.060 97 T HN 0.488 nan 8.240 nan 0.000 0.531 98 N N 0.250 118.969 118.700 0.031 0.000 2.188 98 N HA -0.048 4.691 4.740 -0.000 0.000 0.184 98 N C 2.199 177.720 175.510 0.018 0.000 1.018 98 N CA 1.117 54.181 53.050 0.024 0.000 0.858 98 N CB -0.843 37.656 38.487 0.020 0.000 0.989 98 N HN 0.577 nan 8.380 nan 0.000 0.426 99 S N 0.829 116.540 115.700 0.018 0.000 2.356 99 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 99 S C 1.219 175.827 174.600 0.014 0.000 1.032 99 S CA 1.045 59.253 58.200 0.013 0.000 1.005 99 S CB -0.233 62.976 63.200 0.014 0.000 0.867 99 S HN 0.340 nan 8.310 nan 0.000 0.449 100 D N 0.809 121.222 120.400 0.023 0.000 2.123 100 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 100 D C 2.047 178.358 176.300 0.018 0.000 0.992 100 D CA 0.971 54.986 54.000 0.025 0.000 0.833 100 D CB -0.520 40.305 40.800 0.042 0.000 0.954 100 D HN 0.369 nan 8.370 nan 0.000 0.455 101 C N 0.815 120.126 119.300 0.019 0.000 2.432 101 C HA -0.042 4.418 4.460 -0.000 0.000 0.280 101 C C 2.566 177.547 174.990 -0.015 0.000 1.353 101 C CA 0.180 59.202 59.018 0.006 0.000 1.766 101 C CB -0.754 26.995 27.740 0.015 0.000 1.924 101 C HN 0.383 nan 8.230 nan 0.000 0.509 102 E N 0.404 120.598 120.200 -0.010 0.000 2.106 102 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 102 E C 2.067 178.655 176.600 -0.019 0.000 0.984 102 E CA 0.753 57.142 56.400 -0.019 0.000 0.806 102 E CB -0.173 29.520 29.700 -0.012 0.000 0.750 102 E HN 0.644 nan 8.360 nan 0.000 0.458 103 L N 0.795 122.012 121.223 -0.010 0.000 2.141 103 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 103 L C 2.061 178.923 176.870 -0.013 0.000 1.094 103 L CA 0.881 55.715 54.840 -0.009 0.000 0.763 103 L CB 0.012 42.070 42.059 -0.002 0.000 0.908 103 L HN 0.138 nan 8.230 nan 0.000 0.437 104 I N -1.250 119.311 120.570 -0.014 0.000 2.315 104 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 104 I C 2.287 178.383 176.117 -0.036 0.000 1.117 104 I CA 0.792 62.081 61.300 -0.019 0.000 1.404 104 I CB -0.145 37.846 38.000 -0.015 0.000 1.071 104 I HN 0.081 nan 8.210 nan 0.000 0.419 105 V N 0.864 120.749 119.914 -0.048 0.000 2.427 105 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 105 V C 2.369 178.434 176.094 -0.047 0.000 1.051 105 V CA 1.688 63.951 62.300 -0.063 0.000 1.048 105 V CB -0.583 31.195 31.823 -0.074 0.000 0.666 105 V HN 0.374 nan 8.190 nan 0.000 0.456 106 K N 0.232 120.611 120.400 -0.035 0.000 2.097 106 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 106 K C 2.280 178.866 176.600 -0.024 0.000 1.049 106 K CA 1.378 57.648 56.287 -0.028 0.000 0.933 106 K CB -0.354 32.134 32.500 -0.021 0.000 0.717 106 K HN 0.476 nan 8.250 nan 0.000 0.442 107 A N 1.170 123.977 122.820 -0.021 0.000 1.930 107 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 107 A C 2.088 179.661 177.584 -0.019 0.000 1.175 107 A CA 1.370 53.397 52.037 -0.016 0.000 0.627 107 A CB -0.385 18.608 19.000 -0.012 0.000 0.815 107 A HN 0.178 nan 8.150 nan 0.000 0.443 108 M N -0.977 118.607 119.600 -0.026 0.000 2.175 108 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 108 M C 2.394 178.678 176.300 -0.026 0.000 1.063 108 M CA 1.505 56.789 55.300 -0.027 0.000 1.119 108 M CB -0.390 32.187 32.600 -0.040 0.000 1.377 108 M HN 0.499 nan 8.290 nan 0.000 0.415 109 Q N -0.232 119.549 119.800 -0.031 0.000 2.119 109 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 109 Q C 2.229 178.217 176.000 -0.020 0.000 0.972 109 Q CA 1.393 57.179 55.803 -0.028 0.000 0.847 109 Q CB -0.393 28.326 28.738 -0.032 0.000 0.903 109 Q HN 0.660 nan 8.270 nan 0.000 0.433 110 G N 1.202 109.991 108.800 -0.019 0.000 2.408 110 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 110 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 110 G C 1.410 176.302 174.900 -0.013 0.000 1.150 110 G CA 0.505 45.596 45.100 -0.015 0.000 0.776 110 G HN 0.242 nan 8.290 nan 0.000 0.542 111 L N 0.138 121.354 121.223 -0.013 0.000 2.079 111 L HA 0.094 4.434 4.340 -0.000 0.000 0.210 111 L C 2.186 179.051 176.870 -0.008 0.000 1.081 111 L CA 1.538 56.372 54.840 -0.010 0.000 0.752 111 L CB -0.125 41.929 42.059 -0.008 0.000 0.896 111 L HN 0.199 nan 8.230 nan 0.000 0.433 112 L N -0.941 120.277 121.223 -0.008 0.000 2.667 112 L HA 0.138 4.478 4.340 -0.000 0.000 0.232 112 L C 0.885 177.751 176.870 -0.006 0.000 1.138 112 L CA -0.242 54.595 54.840 -0.005 0.000 0.921 112 L CB -0.373 41.684 42.059 -0.004 0.000 1.180 112 L HN 0.078 nan 8.230 nan 0.000 0.487 113 K N 1.306 121.700 120.400 -0.009 0.000 2.436 113 K HA -0.034 4.286 4.320 -0.000 0.000 0.275 113 K C -0.255 176.341 176.600 -0.006 0.000 0.999 113 K CA -0.288 55.994 56.287 -0.009 0.000 0.980 113 K CB 0.526 33.020 32.500 -0.011 0.000 0.919 113 K HN -0.117 nan 8.250 nan 0.000 0.484 114 D N 1.850 122.248 120.400 -0.005 0.000 2.533 114 D HA 0.065 4.705 4.640 -0.000 0.000 0.236 114 D C 1.037 177.334 176.300 -0.004 0.000 1.137 114 D CA 2.069 56.067 54.000 -0.003 0.000 0.867 114 D CB 0.505 41.304 40.800 -0.002 0.000 1.170 114 D HN 0.738 nan 8.370 nan 0.000 0.474 115 G N 2.593 111.390 108.800 -0.004 0.000 2.234 115 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.235 115 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.235 115 G C 0.550 175.443 174.900 -0.012 0.000 0.997 115 G CA -0.218 44.878 45.100 -0.007 0.000 0.623 115 G HN 0.553 nan 8.290 nan 0.000 0.514 116 N N 1.593 120.285 118.700 -0.013 0.000 2.467 116 N HA 0.425 5.165 4.740 -0.000 0.000 0.262 116 N C -1.019 174.478 175.510 -0.023 0.000 1.234 116 N CA -1.219 51.820 53.050 -0.018 0.000 0.952 116 N CB 0.801 39.279 38.487 -0.015 0.000 1.158 116 N HN 0.027 nan 8.380 nan 0.000 0.463 117 P HA -0.168 nan 4.420 nan 0.000 0.214 117 P C 1.392 178.675 177.300 -0.028 0.000 1.169 117 P CA 1.213 64.286 63.100 -0.045 0.000 0.908 117 P CB 0.207 31.875 31.700 -0.054 0.000 0.791 118 I N -0.299 120.261 120.570 -0.017 0.000 2.099 118 I HA -0.164 4.006 4.170 -0.000 0.000 0.239 118 I C -0.459 175.660 176.117 0.003 0.000 1.066 118 I CA 2.376 63.673 61.300 -0.005 0.000 1.324 118 I CB -3.139 34.860 38.000 -0.001 0.000 1.037 118 I HN 0.108 nan 8.210 nan 0.000 0.401 119 P HA -0.064 nan 4.420 nan 0.000 0.218 119 P C 1.803 179.110 177.300 0.012 0.000 1.149 119 P CA 1.315 64.420 63.100 0.008 0.000 0.817 119 P CB 0.007 31.711 31.700 0.005 0.000 0.785 120 S N 0.336 116.040 115.700 0.007 0.000 2.368 120 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 120 S C 2.237 176.855 174.600 0.030 0.000 1.029 120 S CA 1.295 59.503 58.200 0.013 0.000 0.988 120 S CB -0.891 62.310 63.200 0.001 0.000 0.838 120 S HN 0.200 nan 8.310 nan 0.000 0.462 121 A N 1.662 124.498 122.820 0.027 0.000 1.855 121 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 121 A C 2.078 179.690 177.584 0.046 0.000 1.191 121 A CA 1.180 53.247 52.037 0.051 0.000 0.613 121 A CB -0.783 18.241 19.000 0.039 0.000 0.829 121 A HN 0.449 nan 8.150 nan 0.000 0.442 122 I N -0.048 120.541 120.570 0.032 0.000 2.163 122 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 122 I C 2.899 179.031 176.117 0.026 0.000 1.085 122 I CA 1.278 62.595 61.300 0.028 0.000 1.347 122 I CB -0.309 37.706 38.000 0.024 0.000 1.044 122 I HN 0.355 nan 8.210 nan 0.000 0.408 123 A N 0.314 123.149 122.820 0.026 0.000 2.067 123 A HA 0.048 4.367 4.320 -0.000 0.000 0.219 123 A C 2.103 179.702 177.584 0.025 0.000 1.158 123 A CA 1.552 53.604 52.037 0.024 0.000 0.661 123 A CB -0.509 18.505 19.000 0.022 0.000 0.801 123 A HN 0.443 nan 8.150 nan 0.000 0.452 124 A N -1.051 121.790 122.820 0.035 0.000 2.460 124 A HA 0.348 4.668 4.320 -0.000 0.000 0.258 124 A C 0.644 178.246 177.584 0.031 0.000 1.300 124 A CA -0.010 52.050 52.037 0.037 0.000 0.913 124 A CB -0.420 18.616 19.000 0.060 0.000 1.031 124 A HN 0.381 nan 8.150 nan 0.000 0.512 125 N N 0.121 118.836 118.700 0.025 0.000 2.721 125 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 125 N C -0.248 175.277 175.510 0.025 0.000 1.072 125 N CA 1.303 54.362 53.050 0.016 0.000 0.710 125 N CB -1.040 37.447 38.487 0.001 0.000 0.993 125 N HN 0.509 nan 8.380 nan 0.000 0.547 126 S N -1.814 113.916 115.700 0.050 0.000 2.751 126 S HA 0.873 5.343 4.470 -0.000 0.000 0.310 126 S C 0.905 175.560 174.600 0.092 0.000 1.128 126 S CA -0.165 58.083 58.200 0.079 0.000 0.931 126 S CB 2.319 65.610 63.200 0.152 0.000 1.177 126 S HN 0.386 nan 8.310 nan 0.000 0.530 127 G N -0.072 108.806 108.800 0.130 0.000 2.990 127 G HA2 0.629 4.589 3.960 -0.000 0.000 0.208 127 G HA3 0.629 4.589 3.960 -0.000 0.000 0.208 127 G C -1.059 173.938 174.900 0.161 0.000 1.334 127 G CA -0.545 44.623 45.100 0.113 0.000 1.024 127 G HN 0.499 nan 8.290 nan 0.000 0.574 128 I N 0.918 121.555 120.570 0.112 0.000 2.392 128 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 128 I C -0.468 175.722 176.117 0.122 0.000 0.985 128 I CA -0.659 60.665 61.300 0.041 0.000 1.221 128 I CB 0.500 38.495 38.000 -0.007 0.000 1.366 128 I HN 0.660 nan 8.210 nan 0.000 0.467 129 Y N 0.000 120.301 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758