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 1tu3_1_B DATA FIRST_RESID 17 DATA SEQUENCE KICQFKLVLL GESAVGKSSL VLRFVKGQFH EFQESTIGAA FLTQTVCLDD DATA SEQUENCE TTVKFEIWDT AGQERYHSLA PMYYRGAQAA IVVYDITNEE SFARAKNWVK DATA SEQUENCE ELQRQASPNI VIALSGNKAD LANKRAVDFQ EAQSYADDNS LLFMETSAKT DATA SEQUENCE SMNVNEIFMA IAKKLP 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.606 176.600 0.011 0.000 0.988 17 K CA 0.000 56.292 56.287 0.008 0.000 0.838 17 K CB 0.000 32.504 32.500 0.007 0.000 1.064 18 I N 1.843 122.421 120.570 0.013 0.000 2.382 18 I HA 0.407 4.574 4.170 -0.004 0.000 0.286 18 I C -0.669 175.462 176.117 0.024 0.000 1.002 18 I CA -0.953 60.357 61.300 0.017 0.000 1.135 18 I CB 1.735 39.745 38.000 0.017 0.000 1.288 18 I HN 0.594 nan 8.210 nan 0.000 0.448 19 C N 7.788 127.106 119.300 0.030 0.000 2.437 19 C HA 0.418 4.876 4.460 -0.004 0.000 0.307 19 C C -0.043 175.011 174.990 0.106 0.000 1.093 19 C CA -0.371 58.678 59.018 0.052 0.000 1.463 19 C CB 0.031 27.784 27.740 0.022 0.000 1.926 19 C HN 0.851 nan 8.230 nan 0.000 0.420 20 Q N 4.364 124.232 119.800 0.113 0.000 2.235 20 Q HA 0.843 5.181 4.340 -0.004 0.000 0.256 20 Q C -0.887 175.267 176.000 0.256 0.000 0.951 20 Q CA -0.403 55.462 55.803 0.103 0.000 0.890 20 Q CB 1.874 30.636 28.738 0.039 0.000 1.279 20 Q HN 0.719 nan 8.270 nan 0.000 0.444 21 F N -1.854 118.074 119.950 -0.037 0.000 2.745 21 F HA 0.560 5.084 4.527 -0.004 0.000 0.316 21 F C -1.531 174.347 175.800 0.131 0.000 1.155 21 F CA -1.484 56.540 58.000 0.040 0.000 0.937 21 F CB 1.501 40.510 39.000 0.015 0.000 1.361 21 F HN 0.554 nan 8.300 nan 0.000 0.472 22 K N 2.289 122.853 120.400 0.273 0.000 2.227 22 K HA 0.672 4.989 4.320 -0.004 0.000 0.280 22 K C -1.840 174.967 176.600 0.345 0.000 1.041 22 K CA -0.552 55.911 56.287 0.293 0.000 0.905 22 K CB 1.228 33.938 32.500 0.351 0.000 1.068 22 K HN 0.892 nan 8.250 nan 0.000 0.470 23 L N 4.780 126.187 121.223 0.307 0.000 2.386 23 L HA 0.545 4.883 4.340 -0.004 0.000 0.271 23 L C -1.572 175.499 176.870 0.334 0.000 0.993 23 L CA -0.879 54.160 54.840 0.332 0.000 0.819 23 L CB 2.021 44.279 42.059 0.332 0.000 1.294 23 L HN 0.485 nan 8.230 nan 0.000 0.414 24 V N 5.487 125.568 119.914 0.277 0.000 2.604 24 V HA 0.541 4.659 4.120 -0.004 0.000 0.305 24 V C -0.921 175.235 176.094 0.103 0.000 1.043 24 V CA -0.504 61.941 62.300 0.241 0.000 0.888 24 V CB 1.987 33.963 31.823 0.255 0.000 0.995 24 V HN 0.674 nan 8.190 nan 0.000 0.429 25 L N 7.342 128.596 121.223 0.052 0.000 2.295 25 L HA 0.646 4.984 4.340 -0.004 0.000 0.285 25 L C -0.391 176.381 176.870 -0.163 0.000 1.035 25 L CA 0.222 55.038 54.840 -0.041 0.000 0.806 25 L CB 1.500 43.550 42.059 -0.015 0.000 1.214 25 L HN 0.517 nan 8.230 nan 0.000 0.426 26 L N 2.422 123.482 121.223 -0.271 0.000 2.354 26 L HA 1.037 5.374 4.340 -0.004 0.000 0.264 26 L C 0.075 176.666 176.870 -0.464 0.000 1.008 26 L CA -0.648 53.832 54.840 -0.600 0.000 0.819 26 L CB 2.280 43.733 42.059 -1.010 0.000 1.339 26 L HN 0.684 nan 8.230 nan 0.000 0.420 27 G N 0.427 108.953 108.800 -0.457 0.000 2.358 27 G HA2 0.108 4.066 3.960 -0.004 0.000 0.303 27 G HA3 0.108 4.066 3.960 -0.004 0.000 0.303 27 G C -1.685 173.374 174.900 0.265 0.000 1.537 27 G CA -0.857 44.274 45.100 0.052 0.000 0.928 27 G HN 0.654 nan 8.290 nan 0.000 0.656 28 E N 0.360 120.777 120.200 0.363 0.000 2.459 28 E HA 0.312 4.659 4.350 -0.004 0.000 0.264 28 E C 0.952 177.675 176.600 0.205 0.000 1.055 28 E CA 0.366 56.945 56.400 0.297 0.000 0.957 28 E CB 0.478 30.321 29.700 0.238 0.000 0.952 28 E HN 0.635 nan 8.360 nan 0.000 0.448 29 S N 2.424 118.238 115.700 0.190 0.000 2.558 29 S HA 0.209 4.676 4.470 -0.004 0.000 0.293 29 S C 0.301 174.973 174.600 0.120 0.000 1.292 29 S CA 0.671 58.958 58.200 0.146 0.000 1.063 29 S CB 0.029 63.318 63.200 0.149 0.000 0.831 29 S HN 1.068 nan 8.310 nan 0.000 0.499 30 A N 2.046 124.924 122.820 0.096 0.000 3.157 30 A HA -0.159 4.158 4.320 -0.004 0.000 0.237 30 A C 1.015 178.649 177.584 0.083 0.000 1.330 30 A CA 0.912 52.998 52.037 0.082 0.000 0.992 30 A CB -2.753 16.296 19.000 0.082 0.000 1.131 30 A HN 1.926 nan 8.150 nan 0.000 0.781 31 V N -3.683 116.285 119.914 0.089 0.000 3.608 31 V HA 0.580 4.698 4.120 -0.004 0.000 0.269 31 V C 1.725 177.851 176.094 0.053 0.000 1.245 31 V CA 1.257 63.608 62.300 0.084 0.000 1.138 31 V CB -0.017 31.875 31.823 0.115 0.000 0.841 31 V HN 2.480 nan 8.190 nan 0.000 0.451 32 G N 0.433 109.265 108.800 0.053 0.000 2.141 32 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.164 32 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.164 32 G C 0.552 175.474 174.900 0.037 0.000 1.009 32 G CA 0.290 45.422 45.100 0.052 0.000 0.677 32 G HN 0.464 nan 8.290 nan 0.000 0.508 33 K N 0.598 121.012 120.400 0.023 0.000 2.001 33 K HA -0.089 4.229 4.320 -0.004 0.000 0.214 33 K C 2.685 179.296 176.600 0.019 0.000 1.050 33 K CA 1.963 58.256 56.287 0.011 0.000 0.934 33 K CB -0.287 32.206 32.500 -0.010 0.000 0.718 33 K HN 0.336 nan 8.250 nan 0.000 0.443 34 S N 0.827 116.531 115.700 0.006 0.000 2.348 34 S HA -0.136 4.331 4.470 -0.004 0.000 0.221 34 S C 2.156 176.749 174.600 -0.011 0.000 1.033 34 S CA 1.493 59.686 58.200 -0.011 0.000 1.010 34 S CB -0.326 62.861 63.200 -0.020 0.000 0.891 34 S HN 0.220 nan 8.310 nan 0.000 0.442 35 S N 1.817 117.519 115.700 0.002 0.000 2.378 35 S HA -0.174 4.294 4.470 -0.004 0.000 0.229 35 S C 1.823 176.475 174.600 0.087 0.000 1.052 35 S CA 1.424 59.647 58.200 0.039 0.000 1.084 35 S CB -0.639 62.645 63.200 0.140 0.000 0.950 35 S HN 0.285 nan 8.310 nan 0.000 0.440 36 L N 1.244 122.521 121.223 0.089 0.000 2.079 36 L HA -0.076 4.262 4.340 -0.004 0.000 0.210 36 L C 2.202 179.167 176.870 0.159 0.000 1.081 36 L CA 1.443 56.351 54.840 0.113 0.000 0.752 36 L CB -0.456 41.649 42.059 0.077 0.000 0.896 36 L HN 0.157 nan 8.230 nan 0.000 0.433 37 V N -1.087 118.889 119.914 0.102 0.000 2.488 37 V HA -0.236 3.882 4.120 -0.004 0.000 0.246 37 V C 2.349 178.426 176.094 -0.028 0.000 1.046 37 V CA 1.431 63.766 62.300 0.059 0.000 1.053 37 V CB -0.270 31.553 31.823 0.000 0.000 0.679 37 V HN 0.399 nan 8.190 nan 0.000 0.458 38 L N -0.518 120.673 121.223 -0.052 0.000 2.042 38 L HA -0.177 4.161 4.340 -0.004 0.000 0.210 38 L C 2.943 179.763 176.870 -0.084 0.000 1.076 38 L CA 1.543 56.313 54.840 -0.117 0.000 0.749 38 L CB -0.335 41.606 42.059 -0.196 0.000 0.893 38 L HN 0.257 nan 8.230 nan 0.000 0.432 39 R N -0.567 119.933 120.500 -0.000 0.000 2.082 39 R HA -0.234 4.104 4.340 -0.004 0.000 0.234 39 R C 2.146 178.453 176.300 0.011 0.000 1.136 39 R CA 1.883 58.003 56.100 0.034 0.000 0.935 39 R CB -1.211 29.145 30.300 0.094 0.000 0.842 39 R HN 0.314 nan 8.270 nan 0.000 0.430 40 F N 0.868 120.734 119.950 -0.141 0.000 2.171 40 F HA -0.164 4.362 4.527 -0.003 0.000 0.300 40 F C 2.084 177.701 175.800 -0.306 0.000 1.090 40 F CA 1.132 58.968 58.000 -0.274 0.000 1.293 40 F CB -0.122 38.504 39.000 -0.623 0.000 1.013 40 F HN -0.236 nan 8.300 nan 0.000 0.486 41 V N -0.346 119.320 119.914 -0.414 0.000 2.436 41 V HA -0.081 4.037 4.120 -0.004 0.000 0.240 41 V C 1.747 177.643 176.094 -0.329 0.000 1.040 41 V CA 1.592 63.607 62.300 -0.476 0.000 1.052 41 V CB -0.348 31.271 31.823 -0.339 0.000 0.707 41 V HN 0.111 nan 8.190 nan 0.000 0.469 42 K N -0.011 120.254 120.400 -0.225 0.000 2.373 42 K HA 0.342 4.660 4.320 -0.004 0.000 0.202 42 K C 1.138 177.663 176.600 -0.125 0.000 1.025 42 K CA 0.553 56.742 56.287 -0.163 0.000 1.115 42 K CB 0.833 33.254 32.500 -0.132 0.000 0.858 42 K HN 0.474 nan 8.250 nan 0.000 0.525 43 G N 2.563 111.287 108.800 -0.127 0.000 2.305 43 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.287 43 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.287 43 G C -0.296 174.585 174.900 -0.032 0.000 1.036 43 G CA 0.588 45.643 45.100 -0.074 0.000 0.887 43 G HN 0.365 nan 8.290 nan 0.000 0.505 44 Q N -1.750 118.023 119.800 -0.044 0.000 2.416 44 Q HA 0.795 5.133 4.340 -0.004 0.000 0.279 44 Q C -1.121 174.893 176.000 0.023 0.000 1.101 44 Q CA -1.060 54.727 55.803 -0.027 0.000 0.830 44 Q CB 2.254 30.923 28.738 -0.116 0.000 1.402 44 Q HN 0.477 nan 8.270 nan 0.000 0.445 45 F N 0.886 120.776 119.950 -0.100 0.000 2.730 45 F HA 0.326 4.850 4.527 -0.004 0.000 0.335 45 F C -1.490 174.340 175.800 0.049 0.000 1.212 45 F CA -0.288 57.662 58.000 -0.083 0.000 1.016 45 F CB 1.030 40.005 39.000 -0.041 0.000 1.290 45 F HN 0.551 nan 8.300 nan 0.000 0.495 46 H N 5.414 124.087 119.070 -0.663 0.000 2.527 46 H HA 0.243 4.796 4.556 -0.004 0.000 0.321 46 H C 0.531 175.322 175.328 -0.896 0.000 1.087 46 H CA -0.515 55.220 56.048 -0.521 0.000 1.337 46 H CB 1.647 31.265 29.762 -0.240 0.000 1.440 46 H HN 0.687 nan 8.280 nan 0.000 0.490 47 E N 2.711 122.589 120.200 -0.536 0.000 2.216 47 E HA -0.072 4.276 4.350 -0.004 0.000 0.192 47 E C -0.180 175.960 176.600 -0.766 0.000 0.988 47 E CA 0.847 56.796 56.400 -0.752 0.000 0.834 47 E CB 0.280 29.498 29.700 -0.804 0.000 0.772 47 E HN 0.534 nan 8.360 nan 0.000 0.479 48 F N 1.453 121.330 119.950 -0.122 0.000 2.928 48 F HA 0.202 4.726 4.527 -0.004 0.000 0.337 48 F C 0.414 176.181 175.800 -0.055 0.000 1.259 48 F CA -0.667 57.293 58.000 -0.066 0.000 1.267 48 F CB 0.212 39.182 39.000 -0.050 0.000 0.986 48 F HN -0.317 nan 8.300 nan 0.000 0.507 49 Q N 2.129 121.943 119.800 0.023 0.000 2.304 49 Q HA -0.084 4.253 4.340 -0.004 0.000 0.315 49 Q C 0.300 176.335 176.000 0.058 0.000 1.075 49 Q CA 0.757 56.582 55.803 0.037 0.000 0.988 49 Q CB 0.845 29.565 28.738 -0.030 0.000 1.146 49 Q HN 0.568 nan 8.270 nan 0.000 0.383 50 E N 0.817 121.055 120.200 0.062 0.000 2.283 50 E HA 0.160 4.508 4.350 -0.004 0.000 0.271 50 E C -0.608 176.022 176.600 0.050 0.000 1.031 50 E CA -0.315 56.120 56.400 0.059 0.000 0.868 50 E CB 1.069 30.801 29.700 0.053 0.000 1.094 50 E HN 0.474 nan 8.360 nan 0.000 0.401 51 S N 1.804 117.539 115.700 0.058 0.000 2.546 51 S HA 0.005 4.473 4.470 -0.004 0.000 0.290 51 S C -0.476 174.151 174.600 0.046 0.000 1.290 51 S CA -0.250 57.987 58.200 0.061 0.000 1.069 51 S CB 0.226 63.478 63.200 0.087 0.000 0.846 51 S HN 0.504 nan 8.310 nan 0.000 0.495 52 T N 6.095 120.660 114.554 0.017 0.000 2.888 52 T HA 0.231 4.579 4.350 -0.004 0.000 0.301 52 T C 0.245 174.912 174.700 -0.055 0.000 1.001 52 T CA 0.033 62.117 62.100 -0.026 0.000 1.147 52 T CB -0.059 68.768 68.868 -0.068 0.000 0.931 52 T HN 0.505 nan 8.240 nan 0.000 0.541 53 I N 3.270 123.818 120.570 -0.036 0.000 2.301 53 I HA 0.411 4.579 4.170 -0.004 0.000 0.292 53 I C 1.493 177.517 176.117 -0.156 0.000 1.046 53 I CA -0.023 61.257 61.300 -0.035 0.000 1.282 53 I CB 0.230 38.266 38.000 0.060 0.000 1.409 53 I HN 0.924 nan 8.210 nan 0.000 0.484 54 G N 5.046 113.542 108.800 -0.507 0.000 4.754 54 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.222 54 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.222 54 G C 0.208 174.870 174.900 -0.397 0.000 1.377 54 G CA 0.313 45.139 45.100 -0.455 0.000 0.942 54 G HN 1.386 nan 8.290 nan 0.000 0.671 55 A N -1.460 121.241 122.820 -0.198 0.000 2.522 55 A HA 0.895 5.212 4.320 -0.004 0.000 0.294 55 A C -0.523 177.080 177.584 0.032 0.000 1.001 55 A CA 0.872 52.806 52.037 -0.171 0.000 0.642 55 A CB -0.014 18.759 19.000 -0.378 0.000 1.326 55 A HN 2.436 nan 8.150 nan 0.000 0.435 56 A N 0.065 122.928 122.820 0.072 0.000 2.454 56 A HA 0.893 5.210 4.320 -0.004 0.000 0.302 56 A C -1.342 176.316 177.584 0.123 0.000 1.079 56 A CA -0.426 51.666 52.037 0.093 0.000 0.731 56 A CB 1.124 20.127 19.000 0.005 0.000 1.299 56 A HN 1.925 nan 8.150 nan 0.000 0.413 57 F N 1.543 121.386 119.950 -0.178 0.000 2.507 57 F HA 0.804 5.329 4.527 -0.004 0.000 0.325 57 F C -1.134 174.455 175.800 -0.350 0.000 1.116 57 F CA -0.956 56.739 58.000 -0.508 0.000 0.930 57 F CB 1.288 39.758 39.000 -0.884 0.000 1.146 57 F HN 0.498 nan 8.300 nan 0.000 0.447 58 L N 4.038 124.569 121.223 -1.152 0.000 2.424 58 L HA 0.642 4.980 4.340 -0.004 0.000 0.258 58 L C -0.621 175.629 176.870 -1.034 0.000 0.995 58 L CA -0.867 53.437 54.840 -0.893 0.000 0.821 58 L CB 2.870 44.650 42.059 -0.466 0.000 1.383 58 L HN 0.727 nan 8.230 nan 0.000 0.410 59 T N -1.005 113.150 114.554 -0.664 0.000 2.930 59 T HA 0.799 5.146 4.350 -0.004 0.000 0.290 59 T C -0.921 173.617 174.700 -0.269 0.000 1.052 59 T CA -0.770 61.077 62.100 -0.422 0.000 1.017 59 T CB 2.423 71.123 68.868 -0.280 0.000 1.137 59 T HN 0.471 nan 8.240 nan 0.000 0.511 60 Q N 0.905 120.614 119.800 -0.151 0.000 2.429 60 Q HA 0.421 4.758 4.340 -0.004 0.000 0.247 60 Q C -1.455 174.563 176.000 0.030 0.000 0.915 60 Q CA -0.375 55.347 55.803 -0.135 0.000 0.971 60 Q CB 1.442 30.010 28.738 -0.283 0.000 1.468 60 Q HN 1.074 nan 8.270 nan 0.000 0.439 61 T N 0.566 115.109 114.554 -0.018 0.000 2.749 61 T HA 0.828 5.176 4.350 -0.004 0.000 0.287 61 T C -0.396 174.337 174.700 0.054 0.000 0.970 61 T CA -0.618 61.497 62.100 0.025 0.000 0.980 61 T CB 1.102 69.962 68.868 -0.013 0.000 0.924 61 T HN 0.340 nan 8.240 nan 0.000 0.456 62 V N 2.655 122.655 119.914 0.143 0.000 2.577 62 V HA 0.451 4.569 4.120 -0.004 0.000 0.303 62 V C 0.165 176.339 176.094 0.133 0.000 1.042 62 V CA -1.197 61.201 62.300 0.163 0.000 0.872 62 V CB 1.596 33.617 31.823 0.330 0.000 0.998 62 V HN 1.213 nan 8.190 nan 0.000 0.423 63 C N 5.174 124.527 119.300 0.089 0.000 2.388 63 C HA 0.520 4.978 4.460 -0.004 0.000 0.362 63 C C 1.699 176.739 174.990 0.082 0.000 1.266 63 C CA -0.305 58.754 59.018 0.069 0.000 2.028 63 C CB -0.048 27.718 27.740 0.042 0.000 2.440 63 C HN 0.978 nan 8.230 nan 0.000 0.547 64 L N 2.554 123.822 121.223 0.075 0.000 2.095 64 L HA 0.128 4.465 4.340 -0.004 0.000 0.204 64 L C 1.637 178.538 176.870 0.052 0.000 1.080 64 L CA 1.967 56.851 54.840 0.073 0.000 0.759 64 L CB -0.156 41.941 42.059 0.064 0.000 0.914 64 L HN 0.915 nan 8.230 nan 0.000 0.439 65 D N -2.841 117.582 120.400 0.039 0.000 1.367 65 D HA -0.150 4.488 4.640 -0.004 0.000 0.758 65 D C 0.878 177.192 176.300 0.023 0.000 0.713 65 D CA 0.820 54.837 54.000 0.029 0.000 1.249 65 D CB -0.018 40.797 40.800 0.026 0.000 1.531 65 D HN 0.220 nan 8.370 nan 0.000 0.449 66 D N -0.735 119.677 120.400 0.021 0.000 2.403 66 D HA 0.129 4.767 4.640 -0.004 0.000 0.280 66 D C 0.431 176.740 176.300 0.016 0.000 1.091 66 D CA 0.348 54.358 54.000 0.016 0.000 0.884 66 D CB 0.210 41.018 40.800 0.013 0.000 1.427 66 D HN 0.135 nan 8.370 nan 0.000 0.504 67 T N 1.179 115.744 114.554 0.018 0.000 2.867 67 T HA 0.461 4.809 4.350 -0.004 0.000 0.282 67 T C -0.280 174.433 174.700 0.022 0.000 1.000 67 T CA -0.281 61.829 62.100 0.017 0.000 1.042 67 T CB 1.283 70.159 68.868 0.012 0.000 0.973 67 T HN 0.185 nan 8.240 nan 0.000 0.465 68 T N 1.914 116.479 114.554 0.019 0.000 2.806 68 T HA 0.618 4.966 4.350 -0.004 0.000 0.290 68 T C -0.342 174.367 174.700 0.015 0.000 0.966 68 T CA -0.745 61.367 62.100 0.020 0.000 1.060 68 T CB 0.904 69.780 68.868 0.013 0.000 0.927 68 T HN 0.372 nan 8.240 nan 0.000 0.485 69 V N 3.739 123.659 119.914 0.012 0.000 2.378 69 V HA 0.475 4.593 4.120 -0.004 0.000 0.288 69 V C 0.145 176.166 176.094 -0.121 0.000 1.016 69 V CA -0.916 61.364 62.300 -0.035 0.000 0.840 69 V CB 1.427 33.230 31.823 -0.034 0.000 0.994 69 V HN 0.959 nan 8.190 nan 0.000 0.431 70 K N 4.336 124.646 120.400 -0.151 0.000 2.240 70 K HA 0.521 4.839 4.320 -0.004 0.000 0.271 70 K C -1.334 175.029 176.600 -0.396 0.000 1.018 70 K CA -0.551 55.637 56.287 -0.166 0.000 0.874 70 K CB 0.723 33.180 32.500 -0.071 0.000 1.098 70 K HN 0.468 nan 8.250 nan 0.000 0.458 71 F N 3.428 123.241 119.950 -0.229 0.000 2.413 71 F HA 0.154 4.679 4.527 -0.004 0.000 0.359 71 F C 0.405 176.015 175.800 -0.315 0.000 1.122 71 F CA -0.265 57.502 58.000 -0.388 0.000 1.160 71 F CB 0.980 39.846 39.000 -0.225 0.000 1.146 71 F HN 0.408 nan 8.300 nan 0.000 0.514 72 E N 5.542 125.662 120.200 -0.133 0.000 2.001 72 E HA 0.298 4.645 4.350 -0.004 0.000 0.279 72 E C -0.517 176.060 176.600 -0.038 0.000 1.045 72 E CA -0.156 56.222 56.400 -0.036 0.000 0.833 72 E CB 0.903 30.724 29.700 0.202 0.000 1.077 72 E HN 0.489 nan 8.360 nan 0.000 0.397 73 I N 2.920 123.280 120.570 -0.351 0.000 2.330 73 I HA 0.249 4.417 4.170 -0.004 0.000 0.289 73 I C -0.602 175.363 176.117 -0.254 0.000 1.001 73 I CA -0.745 60.427 61.300 -0.214 0.000 1.193 73 I CB 0.588 38.458 38.000 -0.216 0.000 1.345 73 I HN 0.383 nan 8.210 nan 0.000 0.461 74 W N 5.144 126.546 121.300 0.170 0.000 2.291 74 W HA 0.292 4.950 4.660 -0.004 0.000 0.312 74 W C -0.051 176.469 176.519 0.002 0.000 1.061 74 W CA -0.478 56.966 57.345 0.165 0.000 1.296 74 W CB 1.000 30.607 29.460 0.245 0.000 1.223 74 W HN 0.399 nan 8.180 nan 0.000 0.421 75 D N 3.165 123.646 120.400 0.135 0.000 2.412 75 D HA 0.197 4.835 4.640 -0.004 0.000 0.224 75 D C 0.120 176.371 176.300 -0.082 0.000 1.093 75 D CA -0.279 53.728 54.000 0.011 0.000 0.850 75 D CB 0.819 41.610 40.800 -0.014 0.000 1.046 75 D HN 0.209 nan 8.370 nan 0.000 0.507 76 T N 1.042 115.495 114.554 -0.169 0.000 2.889 76 T HA 0.608 4.955 4.350 -0.004 0.000 0.291 76 T C 0.571 175.127 174.700 -0.240 0.000 0.995 76 T CA -1.000 60.904 62.100 -0.326 0.000 1.092 76 T CB 1.513 70.163 68.868 -0.362 0.000 0.954 76 T HN 0.458 nan 8.240 nan 0.000 0.506 77 A N 1.946 124.567 122.820 -0.332 0.000 2.524 77 A HA 0.512 4.830 4.320 -0.004 0.000 0.250 77 A C 1.515 179.066 177.584 -0.055 0.000 1.078 77 A CA -0.139 51.725 52.037 -0.288 0.000 0.761 77 A CB -0.423 18.117 19.000 -0.766 0.000 1.012 77 A HN 1.172 nan 8.150 nan 0.000 0.500 78 G N 1.645 110.493 108.800 0.080 0.000 2.683 78 G HA2 0.074 4.032 3.960 -0.004 0.000 0.213 78 G HA3 0.074 4.032 3.960 -0.004 0.000 0.213 78 G C 0.669 175.771 174.900 0.336 0.000 1.142 78 G CA -0.023 45.200 45.100 0.205 0.000 0.793 78 G HN 0.825 nan 8.290 nan 0.000 0.534 79 Q N -0.005 120.013 119.800 0.363 0.000 2.428 79 Q HA 0.069 4.407 4.340 -0.004 0.000 0.276 79 Q C 1.186 177.383 176.000 0.328 0.000 1.059 79 Q CA -0.089 55.907 55.803 0.322 0.000 0.923 79 Q CB 0.766 29.684 28.738 0.300 0.000 1.283 79 Q HN 0.193 nan 8.270 nan 0.000 0.447 80 E N 2.021 122.340 120.200 0.199 0.000 2.160 80 E HA -0.231 4.116 4.350 -0.004 0.000 0.195 80 E C 1.744 178.416 176.600 0.120 0.000 0.991 80 E CA 1.791 58.286 56.400 0.159 0.000 0.810 80 E CB 0.073 29.807 29.700 0.057 0.000 0.742 80 E HN 0.603 nan 8.360 nan 0.000 0.466 81 R N -0.913 119.578 120.500 -0.015 0.000 2.159 81 R HA -0.168 4.170 4.340 -0.004 0.000 0.237 81 R C 1.309 177.552 176.300 -0.095 0.000 1.131 81 R CA 1.599 57.619 56.100 -0.134 0.000 0.982 81 R CB -0.802 29.303 30.300 -0.324 0.000 0.868 81 R HN 0.239 nan 8.270 nan 0.000 0.453 82 Y N 0.139 120.541 120.300 0.171 0.000 2.490 82 Y HA 0.047 4.595 4.550 -0.004 0.000 0.281 82 Y C 1.994 178.034 175.900 0.234 0.000 1.174 82 Y CA 0.301 58.507 58.100 0.176 0.000 1.295 82 Y CB -0.446 38.104 38.460 0.151 0.000 1.062 82 Y HN 0.237 nan 8.280 nan 0.000 0.522 83 H N 0.520 119.772 119.070 0.304 0.000 2.319 83 H HA -0.198 4.355 4.556 -0.004 0.000 0.299 83 H C 2.355 177.845 175.328 0.269 0.000 1.092 83 H CA 2.247 58.486 56.048 0.318 0.000 1.302 83 H CB 0.008 29.850 29.762 0.134 0.000 1.373 83 H HN 0.272 nan 8.280 nan 0.000 0.497 84 S N -0.466 115.383 115.700 0.247 0.000 2.474 84 S HA -0.069 4.398 4.470 -0.004 0.000 0.235 84 S C 2.010 176.668 174.600 0.096 0.000 0.997 84 S CA 0.954 59.246 58.200 0.153 0.000 0.949 84 S CB -0.292 62.983 63.200 0.124 0.000 0.766 84 S HN 0.444 nan 8.310 nan 0.000 0.517 85 L N 0.625 121.934 121.223 0.144 0.000 2.446 85 L HA 0.207 4.545 4.340 -0.004 0.000 0.219 85 L C 2.997 179.913 176.870 0.077 0.000 1.116 85 L CA 0.598 55.505 54.840 0.112 0.000 0.844 85 L CB -0.765 41.427 42.059 0.221 0.000 0.970 85 L HN 0.429 nan 8.230 nan 0.000 0.457 86 A N 1.351 124.244 122.820 0.122 0.000 1.927 86 A HA -0.180 4.138 4.320 -0.004 0.000 0.220 86 A C -0.137 177.252 177.584 -0.326 0.000 1.185 86 A CA 1.843 53.950 52.037 0.118 0.000 0.639 86 A CB -1.737 17.453 19.000 0.316 0.000 0.820 86 A HN 0.270 nan 8.150 nan 0.000 0.451 87 P HA -0.168 nan 4.420 nan 0.000 0.216 87 P C 1.460 178.352 177.300 -0.680 0.000 1.150 87 P CA 1.405 63.818 63.100 -1.143 0.000 0.843 87 P CB -0.193 31.203 31.700 -0.505 0.000 0.787 88 M N -3.308 116.011 119.600 -0.469 0.000 2.629 88 M HA -0.142 4.336 4.480 -0.004 0.000 0.257 88 M C 0.953 176.783 176.300 -0.785 0.000 1.071 88 M CA 1.484 56.456 55.300 -0.547 0.000 1.077 88 M CB -0.339 31.931 32.600 -0.550 0.000 1.423 88 M HN 0.031 nan 8.290 nan 0.000 0.508 89 Y N -2.414 117.646 120.300 -0.401 0.000 2.559 89 Y HA -0.032 4.516 4.550 -0.004 0.000 0.279 89 Y C 1.827 177.607 175.900 -0.200 0.000 1.117 89 Y CA 0.348 58.215 58.100 -0.388 0.000 1.263 89 Y CB -0.111 38.191 38.460 -0.263 0.000 1.230 89 Y HN 0.289 nan 8.280 nan 0.000 0.528 90 Y N 0.797 121.126 120.300 0.048 0.000 2.478 90 Y HA 0.313 4.861 4.550 -0.003 0.000 0.261 90 Y C 0.701 176.624 175.900 0.038 0.000 1.127 90 Y CA -1.272 56.864 58.100 0.060 0.000 1.288 90 Y CB -0.786 37.714 38.460 0.068 0.000 1.084 90 Y HN -0.151 nan 8.280 nan 0.000 0.530 91 R N 1.350 121.865 120.500 0.025 0.000 2.489 91 R HA 0.391 4.729 4.340 -0.004 0.000 0.287 91 R C 0.915 177.254 176.300 0.065 0.000 1.053 91 R CA 0.487 56.632 56.100 0.074 0.000 1.036 91 R CB 0.066 30.322 30.300 -0.073 0.000 0.966 91 R HN 0.592 nan 8.270 nan 0.000 0.432 92 G N 1.238 110.100 108.800 0.104 0.000 2.176 92 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.252 92 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.252 92 G C 0.028 175.013 174.900 0.141 0.000 1.024 92 G CA 0.123 45.280 45.100 0.094 0.000 0.755 92 G HN 1.025 nan 8.290 nan 0.000 0.507 93 A N -0.204 122.725 122.820 0.183 0.000 2.305 93 A HA 0.729 5.046 4.320 -0.004 0.000 0.322 93 A C 1.096 178.806 177.584 0.210 0.000 1.187 93 A CA 0.333 52.510 52.037 0.232 0.000 0.825 93 A CB 0.705 19.865 19.000 0.267 0.000 1.164 93 A HN 0.572 nan 8.150 nan 0.000 0.498 94 Q N 0.908 120.862 119.800 0.256 0.000 2.356 94 Q HA 0.378 4.715 4.340 -0.004 0.000 0.205 94 Q C 0.301 176.418 176.000 0.195 0.000 0.901 94 Q CA 0.945 56.861 55.803 0.187 0.000 0.938 94 Q CB 0.145 28.965 28.738 0.136 0.000 1.081 94 Q HN 0.874 nan 8.270 nan 0.000 0.517 95 A N 0.322 123.322 122.820 0.300 0.000 2.539 95 A HA 0.851 5.169 4.320 -0.004 0.000 0.296 95 A C -1.498 176.219 177.584 0.220 0.000 1.073 95 A CA -0.160 52.044 52.037 0.278 0.000 0.700 95 A CB 1.910 21.200 19.000 0.483 0.000 1.296 95 A HN 0.262 nan 8.150 nan 0.000 0.405 96 A N 0.913 123.817 122.820 0.139 0.000 2.515 96 A HA 0.778 5.096 4.320 -0.004 0.000 0.298 96 A C -1.261 176.343 177.584 0.032 0.000 1.059 96 A CA -0.341 51.747 52.037 0.086 0.000 0.698 96 A CB 0.964 19.988 19.000 0.039 0.000 1.289 96 A HN 0.809 nan 8.150 nan 0.000 0.404 97 I N 2.090 122.656 120.570 -0.007 0.000 2.382 97 I HA 0.372 4.539 4.170 -0.004 0.000 0.286 97 I C -0.780 175.313 176.117 -0.040 0.000 1.002 97 I CA -0.888 60.379 61.300 -0.055 0.000 1.135 97 I CB 1.888 39.793 38.000 -0.158 0.000 1.288 97 I HN 0.322 nan 8.210 nan 0.000 0.448 98 V N 7.402 127.326 119.914 0.018 0.000 2.383 98 V HA 0.379 4.496 4.120 -0.004 0.000 0.275 98 V C 0.141 176.310 176.094 0.124 0.000 1.036 98 V CA -0.562 61.769 62.300 0.053 0.000 0.889 98 V CB 1.676 33.586 31.823 0.145 0.000 0.985 98 V HN 0.393 nan 8.190 nan 0.000 0.459 99 V N 5.950 125.924 119.914 0.100 0.000 2.667 99 V HA 0.666 4.784 4.120 -0.004 0.000 0.308 99 V C -0.663 175.575 176.094 0.239 0.000 1.048 99 V CA -0.673 61.688 62.300 0.102 0.000 0.928 99 V CB 1.651 33.480 31.823 0.010 0.000 1.004 99 V HN 0.899 nan 8.190 nan 0.000 0.444 100 Y N 0.092 120.480 120.300 0.146 0.000 2.615 100 Y HA 0.704 5.252 4.550 -0.003 0.000 0.341 100 Y C -0.949 175.030 175.900 0.131 0.000 1.089 100 Y CA -1.496 56.703 58.100 0.165 0.000 1.049 100 Y CB 1.524 40.133 38.460 0.248 0.000 1.296 100 Y HN 0.513 nan 8.280 nan 0.000 0.470 101 D N 2.789 123.324 120.400 0.226 0.000 2.347 101 D HA 0.155 4.792 4.640 -0.004 0.000 0.235 101 D C 1.251 177.686 176.300 0.224 0.000 1.149 101 D CA -0.313 53.753 54.000 0.110 0.000 0.850 101 D CB 1.018 41.895 40.800 0.128 0.000 1.061 101 D HN 0.794 nan 8.370 nan 0.000 0.487 102 I N 1.453 122.061 120.570 0.063 0.000 2.800 102 I HA -0.154 4.014 4.170 -0.004 0.000 0.266 102 I C 1.291 177.487 176.117 0.132 0.000 1.249 102 I CA 1.105 62.515 61.300 0.183 0.000 1.458 102 I CB -0.512 37.540 38.000 0.086 0.000 1.093 102 I HN 0.267 nan 8.210 nan 0.000 0.466 103 T N -1.459 113.154 114.554 0.099 0.000 3.244 103 T HA 0.194 4.542 4.350 -0.004 0.000 0.254 103 T C 0.305 175.057 174.700 0.088 0.000 1.024 103 T CA -0.522 61.623 62.100 0.074 0.000 0.920 103 T CB -0.622 68.277 68.868 0.051 0.000 1.042 103 T HN 0.449 nan 8.240 nan 0.000 0.572 104 N N 0.825 119.602 118.700 0.127 0.000 2.599 104 N HA 0.148 4.886 4.740 -0.004 0.000 0.283 104 N C 0.090 175.688 175.510 0.147 0.000 1.160 104 N CA -0.354 52.772 53.050 0.126 0.000 0.869 104 N CB 2.201 40.771 38.487 0.139 0.000 1.448 104 N HN 0.326 nan 8.380 nan 0.000 0.535 105 E N 1.931 122.191 120.200 0.099 0.000 2.152 105 E HA -0.110 4.237 4.350 -0.004 0.000 0.192 105 E C 0.957 177.622 176.600 0.109 0.000 0.983 105 E CA 0.713 57.173 56.400 0.102 0.000 0.818 105 E CB 0.329 30.064 29.700 0.060 0.000 0.758 105 E HN 0.713 nan 8.360 nan 0.000 0.467 106 E N 0.229 120.477 120.200 0.079 0.000 2.204 106 E HA -0.151 4.197 4.350 -0.004 0.000 0.194 106 E C 1.828 178.468 176.600 0.067 0.000 0.989 106 E CA 1.322 57.752 56.400 0.051 0.000 0.824 106 E CB 0.030 29.756 29.700 0.044 0.000 0.756 106 E HN 0.209 nan 8.360 nan 0.000 0.477 107 S N -0.669 115.109 115.700 0.131 0.000 2.527 107 S HA -0.054 4.414 4.470 -0.004 0.000 0.222 107 S C 1.571 176.294 174.600 0.204 0.000 0.985 107 S CA -0.060 58.249 58.200 0.182 0.000 0.921 107 S CB -0.194 63.146 63.200 0.233 0.000 0.772 107 S HN 0.379 nan 8.310 nan 0.000 0.529 108 F N 2.458 122.356 119.950 -0.086 0.000 2.317 108 F HA 0.479 5.003 4.527 -0.004 0.000 0.293 108 F C 2.302 177.895 175.800 -0.346 0.000 1.085 108 F CA 0.192 57.951 58.000 -0.401 0.000 1.390 108 F CB -0.759 37.889 39.000 -0.586 0.000 1.077 108 F HN 0.256 nan 8.300 nan 0.000 0.517 109 A N 0.823 123.425 122.820 -0.363 0.000 1.873 109 A HA -0.162 4.156 4.320 -0.004 0.000 0.215 109 A C 2.240 179.654 177.584 -0.283 0.000 1.186 109 A CA 1.695 53.486 52.037 -0.410 0.000 0.616 109 A CB -0.803 18.071 19.000 -0.210 0.000 0.823 109 A HN 0.353 nan 8.150 nan 0.000 0.442 110 R N 0.495 120.913 120.500 -0.136 0.000 2.103 110 R HA -0.132 4.206 4.340 -0.004 0.000 0.242 110 R C 2.016 178.309 176.300 -0.012 0.000 1.142 110 R CA 2.152 58.207 56.100 -0.075 0.000 0.960 110 R CB -0.944 29.379 30.300 0.037 0.000 0.858 110 R HN 0.406 nan 8.270 nan 0.000 0.439 111 A N 0.405 123.239 122.820 0.023 0.000 1.972 111 A HA -0.147 4.171 4.320 -0.004 0.000 0.219 111 A C 1.966 179.553 177.584 0.004 0.000 1.169 111 A CA 1.698 53.816 52.037 0.136 0.000 0.635 111 A CB -0.393 18.671 19.000 0.106 0.000 0.810 111 A HN 0.437 nan 8.150 nan 0.000 0.446 112 K N -0.197 120.034 120.400 -0.283 0.000 2.148 112 K HA -0.085 4.232 4.320 -0.004 0.000 0.204 112 K C 1.483 178.066 176.600 -0.028 0.000 1.050 112 K CA 1.242 57.398 56.287 -0.219 0.000 0.942 112 K CB -0.148 32.058 32.500 -0.489 0.000 0.724 112 K HN 0.408 nan 8.250 nan 0.000 0.446 113 N N -0.098 118.544 118.700 -0.096 0.000 2.270 113 N HA -0.105 4.633 4.740 -0.004 0.000 0.181 113 N C 1.451 176.928 175.510 -0.055 0.000 1.016 113 N CA 0.916 53.897 53.050 -0.116 0.000 0.870 113 N CB -0.094 38.253 38.487 -0.233 0.000 0.979 113 N HN 0.303 nan 8.380 nan 0.000 0.431 114 W N 1.170 122.498 121.300 0.046 0.000 2.358 114 W HA -0.088 4.570 4.660 -0.003 0.000 0.303 114 W C 2.244 178.765 176.519 0.004 0.000 1.208 114 W CA 0.300 57.674 57.345 0.048 0.000 1.274 114 W CB -0.433 29.064 29.460 0.061 0.000 1.138 114 W HN -0.194 nan 8.180 nan 0.000 0.515 115 V N 0.761 120.831 119.914 0.259 0.000 2.332 115 V HA -0.335 3.783 4.120 -0.004 0.000 0.248 115 V C 2.217 178.359 176.094 0.080 0.000 1.055 115 V CA 1.868 64.259 62.300 0.153 0.000 1.038 115 V CB -0.797 31.129 31.823 0.172 0.000 0.651 115 V HN 0.163 nan 8.190 nan 0.000 0.450 116 K N -0.331 120.109 120.400 0.067 0.000 2.057 116 K HA -0.248 4.070 4.320 -0.004 0.000 0.207 116 K C 2.243 178.859 176.600 0.025 0.000 1.049 116 K CA 1.823 58.126 56.287 0.026 0.000 0.931 116 K CB -0.175 32.330 32.500 0.008 0.000 0.714 116 K HN 0.595 nan 8.250 nan 0.000 0.440 117 E N 1.176 121.403 120.200 0.045 0.000 2.049 117 E HA -0.215 4.132 4.350 -0.004 0.000 0.198 117 E C 2.037 178.633 176.600 -0.007 0.000 1.007 117 E CA 1.217 57.652 56.400 0.057 0.000 0.809 117 E CB -0.087 29.686 29.700 0.122 0.000 0.749 117 E HN 0.189 nan 8.360 nan 0.000 0.450 118 L N 0.397 121.582 121.223 -0.063 0.000 2.042 118 L HA -0.253 4.085 4.340 -0.004 0.000 0.210 118 L C 2.782 179.609 176.870 -0.073 0.000 1.076 118 L CA 1.583 56.313 54.840 -0.183 0.000 0.749 118 L CB -0.483 41.482 42.059 -0.157 0.000 0.893 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 Q N -0.663 119.120 119.800 -0.027 0.000 2.170 119 Q HA -0.228 4.110 4.340 -0.004 0.000 0.203 119 Q C 2.300 178.299 176.000 -0.001 0.000 0.976 119 Q CA 1.323 57.118 55.803 -0.014 0.000 0.858 119 Q CB -0.114 28.615 28.738 -0.014 0.000 0.907 119 Q HN 0.413 nan 8.270 nan 0.000 0.433 120 R N -0.131 120.374 120.500 0.008 0.000 2.080 120 R HA -0.066 4.272 4.340 -0.004 0.000 0.222 120 R C 1.977 178.305 176.300 0.045 0.000 1.107 120 R CA 0.856 56.971 56.100 0.024 0.000 0.980 120 R CB 0.381 30.699 30.300 0.030 0.000 0.879 120 R HN 0.184 nan 8.270 nan 0.000 0.439 121 Q N -0.053 119.784 119.800 0.062 0.000 2.178 121 Q HA 0.224 4.562 4.340 -0.004 0.000 0.195 121 Q C 0.684 176.763 176.000 0.132 0.000 0.960 121 Q CA 0.765 56.646 55.803 0.131 0.000 0.843 121 Q CB -0.047 28.852 28.738 0.268 0.000 0.927 121 Q HN 0.235 nan 8.270 nan 0.000 0.487 122 A N 1.355 124.220 122.820 0.075 0.000 2.327 122 A HA 0.257 4.574 4.320 -0.004 0.000 0.255 122 A C 0.361 177.982 177.584 0.061 0.000 1.099 122 A CA -0.109 51.981 52.037 0.088 0.000 0.801 122 A CB 0.270 19.261 19.000 -0.016 0.000 1.062 122 A HN 0.180 nan 8.150 nan 0.000 0.496 123 S N 0.695 116.437 115.700 0.072 0.000 2.558 123 S HA 0.115 4.583 4.470 -0.004 0.000 0.287 123 S C -0.920 173.699 174.600 0.031 0.000 1.321 123 S CA -0.242 57.988 58.200 0.050 0.000 1.048 123 S CB 0.322 63.555 63.200 0.054 0.000 0.844 123 S HN 0.536 nan 8.310 nan 0.000 0.512 124 P HA -0.024 nan 4.420 nan 0.000 0.229 124 P C 0.219 177.524 177.300 0.008 0.000 1.160 124 P CA 0.990 64.097 63.100 0.011 0.000 0.777 124 P CB -0.212 31.493 31.700 0.009 0.000 0.814 125 N N -0.509 118.198 118.700 0.013 0.000 2.412 125 N HA 0.098 4.836 4.740 -0.004 0.000 0.184 125 N C 0.905 176.421 175.510 0.010 0.000 1.101 125 N CA -0.376 52.678 53.050 0.007 0.000 0.881 125 N CB 0.087 38.577 38.487 0.005 0.000 0.969 125 N HN 0.178 nan 8.380 nan 0.000 0.459 126 I N 1.987 122.570 120.570 0.023 0.000 2.710 126 I HA -0.051 4.117 4.170 -0.004 0.000 0.286 126 I C -0.278 175.855 176.117 0.028 0.000 1.181 126 I CA -0.089 61.233 61.300 0.037 0.000 1.430 126 I CB 0.691 38.720 38.000 0.048 0.000 1.367 126 I HN -0.230 nan 8.210 nan 0.000 0.577 127 V N 9.047 128.983 119.914 0.037 0.000 2.408 127 V HA 0.225 4.342 4.120 -0.004 0.000 0.267 127 V C 0.400 176.524 176.094 0.050 0.000 1.047 127 V CA -0.144 62.176 62.300 0.034 0.000 0.937 127 V CB 0.709 32.550 31.823 0.030 0.000 0.999 127 V HN 0.440 nan 8.190 nan 0.000 0.472 128 I N 4.426 125.017 120.570 0.035 0.000 2.392 128 I HA 0.712 4.880 4.170 -0.004 0.000 0.295 128 I C 0.397 176.540 176.117 0.044 0.000 0.985 128 I CA -0.264 61.060 61.300 0.040 0.000 1.221 128 I CB 1.658 39.679 38.000 0.034 0.000 1.366 128 I HN 0.641 nan 8.210 nan 0.000 0.467 129 A N 6.341 129.184 122.820 0.039 0.000 2.365 129 A HA 0.788 5.106 4.320 -0.004 0.000 0.318 129 A C -1.302 176.335 177.584 0.087 0.000 1.091 129 A CA -0.515 51.545 52.037 0.037 0.000 0.763 129 A CB 1.602 20.575 19.000 -0.046 0.000 1.248 129 A HN 0.570 nan 8.150 nan 0.000 0.442 130 L N 1.815 123.146 121.223 0.181 0.000 2.313 130 L HA 0.712 5.050 4.340 -0.004 0.000 0.283 130 L C -0.069 176.993 176.870 0.321 0.000 1.013 130 L CA 0.086 55.118 54.840 0.321 0.000 0.816 130 L CB 1.706 44.046 42.059 0.468 0.000 1.236 130 L HN 0.566 nan 8.230 nan 0.000 0.419 131 S N 3.253 119.076 115.700 0.205 0.000 2.498 131 S HA 0.735 5.203 4.470 -0.004 0.000 0.317 131 S C 0.047 174.530 174.600 -0.196 0.000 1.090 131 S CA -0.342 57.854 58.200 -0.007 0.000 1.089 131 S CB 0.728 63.859 63.200 -0.115 0.000 0.997 131 S HN 0.948 nan 8.310 nan 0.000 0.470 132 G N 4.258 112.891 108.800 -0.278 0.000 2.663 132 G HA2 0.258 4.216 3.960 -0.004 0.000 0.320 132 G HA3 0.258 4.216 3.960 -0.004 0.000 0.320 132 G C -0.111 174.533 174.900 -0.426 0.000 0.937 132 G CA -0.523 44.114 45.100 -0.772 0.000 1.332 132 G HN 0.663 nan 8.290 nan 0.000 0.461 133 N N 1.170 119.630 118.700 -0.399 0.000 2.476 133 N HA 0.315 5.053 4.740 -0.004 0.000 0.275 133 N C 0.588 176.016 175.510 -0.136 0.000 1.190 133 N CA -0.485 52.444 53.050 -0.201 0.000 0.977 133 N CB 0.495 38.903 38.487 -0.131 0.000 1.200 133 N HN 0.452 nan 8.380 nan 0.000 0.515 134 K N -0.276 120.067 120.400 -0.096 0.000 3.218 134 K HA -0.179 4.138 4.320 -0.004 0.000 0.276 134 K C 0.326 176.885 176.600 -0.068 0.000 1.173 134 K CA 0.526 56.771 56.287 -0.070 0.000 0.812 134 K CB -1.990 30.492 32.500 -0.030 0.000 1.275 134 K HN 0.538 nan 8.250 nan 0.000 0.504 135 A N 1.286 124.055 122.820 -0.084 0.000 2.019 135 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 135 A C 1.792 179.336 177.584 -0.066 0.000 1.164 135 A CA 2.080 54.078 52.037 -0.066 0.000 0.644 135 A CB -0.399 18.553 19.000 -0.080 0.000 0.805 135 A HN 0.663 nan 8.150 nan 0.000 0.449 136 D N -0.938 119.411 120.400 -0.085 0.000 2.263 136 D HA -0.085 4.553 4.640 -0.004 0.000 0.208 136 D C 0.866 177.131 176.300 -0.059 0.000 0.971 136 D CA 0.581 54.530 54.000 -0.084 0.000 0.867 136 D CB -0.256 40.472 40.800 -0.119 0.000 0.929 136 D HN 0.266 nan 8.370 nan 0.000 0.492 137 L N 0.169 121.365 121.223 -0.045 0.000 2.851 137 L HA 0.456 4.794 4.340 -0.004 0.000 0.237 137 L C 1.764 178.627 176.870 -0.012 0.000 1.257 137 L CA -0.300 54.525 54.840 -0.024 0.000 1.061 137 L CB -0.558 41.494 42.059 -0.012 0.000 1.372 137 L HN 0.150 nan 8.230 nan 0.000 0.493 138 A N -0.722 122.087 122.820 -0.018 0.000 2.178 138 A HA -0.166 4.151 4.320 -0.004 0.000 0.218 138 A C 1.973 179.554 177.584 -0.004 0.000 1.157 138 A CA 1.016 53.048 52.037 -0.008 0.000 0.689 138 A CB -0.504 18.485 19.000 -0.019 0.000 0.787 138 A HN 0.563 nan 8.150 nan 0.000 0.465 139 N N 0.776 119.471 118.700 -0.007 0.000 2.247 139 N HA -0.156 4.582 4.740 -0.004 0.000 0.189 139 N C 0.627 176.140 175.510 0.004 0.000 1.009 139 N CA 1.585 54.633 53.050 -0.003 0.000 0.872 139 N CB -0.074 38.411 38.487 -0.004 0.000 0.980 139 N HN 0.724 nan 8.380 nan 0.000 0.436 140 K N 0.371 120.776 120.400 0.009 0.000 2.860 140 K HA 0.146 4.463 4.320 -0.004 0.000 0.204 140 K C -0.174 176.439 176.600 0.022 0.000 1.127 140 K CA -0.437 55.859 56.287 0.015 0.000 1.050 140 K CB 0.349 32.860 32.500 0.018 0.000 0.745 140 K HN -0.029 nan 8.250 nan 0.000 0.459 141 R N 1.326 121.839 120.500 0.021 0.000 2.485 141 R HA 0.009 4.347 4.340 -0.004 0.000 0.304 141 R C 0.164 176.481 176.300 0.028 0.000 0.934 141 R CA 0.853 56.972 56.100 0.031 0.000 1.102 141 R CB 0.310 30.630 30.300 0.033 0.000 0.906 141 R HN 0.372 nan 8.270 nan 0.000 0.407 142 A N 4.740 127.581 122.820 0.034 0.000 2.503 142 A HA 0.257 4.574 4.320 -0.004 0.000 0.263 142 A C -0.612 176.968 177.584 -0.007 0.000 1.258 142 A CA -0.268 51.782 52.037 0.021 0.000 0.936 142 A CB 0.697 19.718 19.000 0.035 0.000 1.070 142 A HN 0.397 nan 8.150 nan 0.000 0.522 143 V N 1.193 121.095 119.914 -0.021 0.000 2.509 143 V HA 0.184 4.302 4.120 -0.004 0.000 0.289 143 V C -1.453 174.588 176.094 -0.089 0.000 1.026 143 V CA -1.002 61.216 62.300 -0.136 0.000 0.872 143 V CB 1.385 33.055 31.823 -0.255 0.000 1.017 143 V HN 0.332 nan 8.190 nan 0.000 0.436 144 D N 2.598 122.946 120.400 -0.085 0.000 2.487 144 D HA 0.056 4.694 4.640 -0.004 0.000 0.243 144 D C 0.807 177.120 176.300 0.020 0.000 1.154 144 D CA 0.267 54.267 54.000 -0.002 0.000 0.876 144 D CB 0.593 41.389 40.800 -0.006 0.000 1.161 144 D HN 0.485 nan 8.370 nan 0.000 0.478 145 F N 2.467 122.419 119.950 0.004 0.000 2.115 145 F HA -0.300 4.225 4.527 -0.003 0.000 0.300 145 F C 1.895 177.724 175.800 0.047 0.000 1.092 145 F CA 1.730 59.783 58.000 0.088 0.000 1.245 145 F CB 0.043 39.114 39.000 0.118 0.000 0.995 145 F HN 0.454 nan 8.300 nan 0.000 0.481 146 Q N -0.513 119.356 119.800 0.114 0.000 2.224 146 Q HA -0.191 4.147 4.340 -0.004 0.000 0.203 146 Q C 2.194 178.125 176.000 -0.115 0.000 0.970 146 Q CA 1.345 57.155 55.803 0.012 0.000 0.865 146 Q CB -0.350 28.453 28.738 0.108 0.000 0.922 146 Q HN 0.570 nan 8.270 nan 0.000 0.445 147 E N 0.607 120.732 120.200 -0.125 0.000 2.112 147 E HA -0.110 4.238 4.350 -0.004 0.000 0.190 147 E C 1.837 178.318 176.600 -0.198 0.000 0.979 147 E CA 0.815 57.141 56.400 -0.123 0.000 0.814 147 E CB 0.095 29.729 29.700 -0.110 0.000 0.762 147 E HN 0.304 nan 8.360 nan 0.000 0.460 148 A N 0.994 123.554 122.820 -0.433 0.000 1.930 148 A HA -0.219 4.099 4.320 -0.004 0.000 0.217 148 A C 2.101 179.165 177.584 -0.867 0.000 1.175 148 A CA 1.678 53.323 52.037 -0.653 0.000 0.627 148 A CB -0.517 17.971 19.000 -0.854 0.000 0.815 148 A HN 0.239 nan 8.150 nan 0.000 0.443 149 Q N 1.097 120.379 119.800 -0.864 0.000 2.050 149 Q HA -0.170 4.168 4.340 -0.004 0.000 0.202 149 Q C 2.191 178.036 176.000 -0.259 0.000 0.980 149 Q CA 2.870 58.328 55.803 -0.576 0.000 0.840 149 Q CB -0.499 27.986 28.738 -0.421 0.000 0.898 149 Q HN 0.719 nan 8.270 nan 0.000 0.424 150 S N -0.817 114.781 115.700 -0.172 0.000 2.348 150 S HA -0.233 4.235 4.470 -0.004 0.000 0.221 150 S C 1.970 176.546 174.600 -0.039 0.000 1.033 150 S CA 1.069 59.227 58.200 -0.069 0.000 1.010 150 S CB -1.297 61.883 63.200 -0.032 0.000 0.891 150 S HN 0.583 nan 8.310 nan 0.000 0.442 151 Y N 3.032 123.260 120.300 -0.121 0.000 2.132 151 Y HA -0.252 4.296 4.550 -0.005 0.000 0.280 151 Y C 2.545 178.386 175.900 -0.098 0.000 1.193 151 Y CA 1.392 59.440 58.100 -0.088 0.000 1.157 151 Y CB -0.938 37.505 38.460 -0.029 0.000 0.966 151 Y HN 0.375 nan 8.280 nan 0.000 0.511 152 A N -0.038 122.714 122.820 -0.115 0.000 1.872 152 A HA -0.136 4.182 4.320 -0.004 0.000 0.214 152 A C 1.990 179.498 177.584 -0.125 0.000 1.187 152 A CA 1.568 53.530 52.037 -0.125 0.000 0.614 152 A CB -0.749 18.233 19.000 -0.030 0.000 0.826 152 A HN 0.573 nan 8.150 nan 0.000 0.442 153 D N 0.660 121.006 120.400 -0.090 0.000 2.149 153 D HA -0.156 4.481 4.640 -0.004 0.000 0.198 153 D C 1.047 177.293 176.300 -0.089 0.000 0.990 153 D CA 1.541 55.505 54.000 -0.060 0.000 0.839 153 D CB -0.401 40.376 40.800 -0.039 0.000 0.948 153 D HN 0.402 nan 8.370 nan 0.000 0.460 154 D N 0.578 120.898 120.400 -0.134 0.000 2.149 154 D HA -0.063 4.575 4.640 -0.004 0.000 0.201 154 D C 1.386 177.585 176.300 -0.167 0.000 0.972 154 D CA 0.564 54.481 54.000 -0.138 0.000 0.835 154 D CB -0.284 40.427 40.800 -0.149 0.000 0.966 154 D HN 0.153 nan 8.370 nan 0.000 0.476 155 N N 0.494 119.043 118.700 -0.253 0.000 2.383 155 N HA -0.015 4.722 4.740 -0.004 0.000 0.192 155 N C -0.397 175.034 175.510 -0.133 0.000 1.141 155 N CA 0.146 53.059 53.050 -0.229 0.000 0.851 155 N CB 0.438 38.702 38.487 -0.372 0.000 0.976 155 N HN -0.163 nan 8.380 nan 0.000 0.465 156 S N 0.537 116.178 115.700 -0.097 0.000 3.628 156 S HA -0.168 4.300 4.470 -0.004 0.000 0.373 156 S C -0.153 174.431 174.600 -0.027 0.000 0.968 156 S CA 0.374 58.544 58.200 -0.048 0.000 1.215 156 S CB -1.598 61.579 63.200 -0.038 0.000 0.912 156 S HN 0.326 nan 8.310 nan 0.000 0.495 157 L N 0.903 122.116 121.223 -0.017 0.000 2.313 157 L HA 0.489 4.826 4.340 -0.004 0.000 0.283 157 L C 0.050 176.970 176.870 0.084 0.000 1.013 157 L CA -1.115 53.743 54.840 0.031 0.000 0.816 157 L CB 1.064 43.147 42.059 0.041 0.000 1.236 157 L HN 0.081 nan 8.230 nan 0.000 0.419 158 L N 4.226 125.496 121.223 0.078 0.000 2.638 158 L HA 0.059 4.397 4.340 -0.004 0.000 0.273 158 L C -0.140 176.826 176.870 0.159 0.000 1.147 158 L CA 0.957 55.850 54.840 0.088 0.000 0.941 158 L CB -0.887 41.194 42.059 0.037 0.000 1.251 158 L HN 0.305 nan 8.230 nan 0.000 0.479 159 F N 5.231 125.191 119.950 0.017 0.000 2.403 159 F HA 0.808 5.334 4.527 -0.002 0.000 0.326 159 F C -0.064 175.751 175.800 0.025 0.000 1.081 159 F CA -1.361 56.659 58.000 0.032 0.000 1.041 159 F CB 1.364 40.375 39.000 0.019 0.000 1.234 159 F HN 0.422 nan 8.300 nan 0.000 0.503 160 M N 4.122 123.135 119.600 -0.979 0.000 2.394 160 M HA 0.140 4.617 4.480 -0.004 0.000 0.267 160 M C -1.805 174.043 176.300 -0.753 0.000 0.992 160 M CA -0.299 54.563 55.300 -0.730 0.000 0.858 160 M CB 1.299 33.712 32.600 -0.312 0.000 2.027 160 M HN 0.669 nan 8.290 nan 0.000 0.508 161 E N 2.515 122.377 120.200 -0.563 0.000 2.354 161 E HA 0.507 4.855 4.350 -0.004 0.000 0.269 161 E C -0.402 176.068 176.600 -0.216 0.000 1.036 161 E CA 0.097 56.317 56.400 -0.300 0.000 0.876 161 E CB 1.508 31.160 29.700 -0.080 0.000 1.009 161 E HN 0.646 nan 8.360 nan 0.000 0.416 162 T N -1.283 113.159 114.554 -0.187 0.000 2.883 162 T HA 0.474 4.822 4.350 -0.004 0.000 0.296 162 T C -0.547 174.073 174.700 -0.132 0.000 1.117 162 T CA -0.953 61.054 62.100 -0.154 0.000 1.006 162 T CB 1.831 70.603 68.868 -0.160 0.000 1.191 162 T HN 0.218 nan 8.240 nan 0.000 0.508 163 S N -0.146 115.480 115.700 -0.122 0.000 2.789 163 S HA 0.591 5.058 4.470 -0.004 0.000 0.286 163 S C 1.109 175.618 174.600 -0.152 0.000 1.153 163 S CA -0.159 57.955 58.200 -0.144 0.000 1.084 163 S CB 0.503 63.606 63.200 -0.162 0.000 1.036 163 S HN 1.140 nan 8.310 nan 0.000 0.484 164 A N 4.817 127.563 122.820 -0.124 0.000 2.015 164 A HA -0.010 4.308 4.320 -0.004 0.000 0.219 164 A C 1.971 179.340 177.584 -0.358 0.000 1.163 164 A CA 1.573 53.572 52.037 -0.064 0.000 0.646 164 A CB -0.380 18.696 19.000 0.127 0.000 0.806 164 A HN 0.802 nan 8.150 nan 0.000 0.448 165 K N -0.409 119.514 120.400 -0.796 0.000 2.025 165 K HA -0.128 4.190 4.320 -0.004 0.000 0.207 165 K C 1.916 178.120 176.600 -0.659 0.000 1.049 165 K CA 1.925 57.334 56.287 -1.464 0.000 0.933 165 K CB -0.169 31.674 32.500 -1.095 0.000 0.714 165 K HN 0.572 nan 8.250 nan 0.000 0.438 166 T N -2.731 111.602 114.554 -0.369 0.000 3.040 166 T HA 0.065 4.413 4.350 -0.004 0.000 0.250 166 T C 0.759 175.376 174.700 -0.138 0.000 1.058 166 T CA 0.616 62.590 62.100 -0.210 0.000 0.988 166 T CB 0.048 68.819 68.868 -0.162 0.000 0.993 166 T HN 0.370 nan 8.240 nan 0.000 0.519 167 S N 0.237 115.857 115.700 -0.134 0.000 3.228 167 S HA -0.251 4.216 4.470 -0.004 0.000 0.282 167 S C 0.220 174.788 174.600 -0.053 0.000 1.286 167 S CA 0.680 58.842 58.200 -0.063 0.000 1.066 167 S CB -2.840 60.340 63.200 -0.032 0.000 1.277 167 S HN 0.852 nan 8.310 nan 0.000 0.661 168 M N 2.133 121.684 119.600 -0.081 0.000 2.390 168 M HA 0.147 4.624 4.480 -0.004 0.000 0.353 168 M C 0.721 176.976 176.300 -0.075 0.000 1.623 168 M CA 1.141 56.395 55.300 -0.077 0.000 1.065 168 M CB -0.446 32.097 32.600 -0.094 0.000 2.025 168 M HN 0.436 nan 8.290 nan 0.000 0.461 169 N N 2.421 121.085 118.700 -0.060 0.000 2.753 169 N HA -0.176 4.562 4.740 -0.004 0.000 0.251 169 N C 0.445 175.912 175.510 -0.071 0.000 1.097 169 N CA 0.876 53.884 53.050 -0.071 0.000 0.786 169 N CB -1.321 37.100 38.487 -0.110 0.000 1.137 169 N HN 0.577 nan 8.380 nan 0.000 0.566 170 V N 0.630 120.532 119.914 -0.019 0.000 2.255 170 V HA -0.118 3.999 4.120 -0.004 0.000 0.243 170 V C 2.080 178.242 176.094 0.113 0.000 1.038 170 V CA 1.706 64.028 62.300 0.037 0.000 1.008 170 V CB -0.208 31.683 31.823 0.113 0.000 0.645 170 V HN 0.390 nan 8.190 nan 0.000 0.449 171 N N 0.093 118.896 118.700 0.172 0.000 2.244 171 N HA -0.167 4.571 4.740 -0.004 0.000 0.183 171 N C 1.812 177.391 175.510 0.115 0.000 1.016 171 N CA 1.259 54.460 53.050 0.250 0.000 0.866 171 N CB -0.083 38.554 38.487 0.250 0.000 0.980 171 N HN 0.521 nan 8.380 nan 0.000 0.430 172 E N 1.404 121.628 120.200 0.040 0.000 2.047 172 E HA -0.039 4.308 4.350 -0.004 0.000 0.191 172 E C 1.984 178.555 176.600 -0.049 0.000 0.987 172 E CA 0.351 56.755 56.400 0.007 0.000 0.799 172 E CB -0.258 29.432 29.700 -0.017 0.000 0.752 172 E HN 0.314 nan 8.360 nan 0.000 0.449 173 I N -0.328 120.154 120.570 -0.146 0.000 2.226 173 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 173 I C 1.502 177.432 176.117 -0.312 0.000 1.100 173 I CA 1.073 62.225 61.300 -0.246 0.000 1.374 173 I CB 0.020 37.802 38.000 -0.364 0.000 1.057 173 I HN 0.031 nan 8.210 nan 0.000 0.413 174 F N 0.086 119.807 119.950 -0.382 0.000 2.095 174 F HA -0.297 4.228 4.527 -0.003 0.000 0.298 174 F C 2.421 178.129 175.800 -0.155 0.000 1.104 174 F CA 1.747 59.404 58.000 -0.571 0.000 1.232 174 F CB -0.755 37.321 39.000 -1.541 0.000 0.987 174 F HN 0.089 nan 8.300 nan 0.000 0.475 175 M N -0.032 119.642 119.600 0.123 0.000 2.159 175 M HA -0.131 4.347 4.480 -0.004 0.000 0.263 175 M C 2.261 178.663 176.300 0.171 0.000 1.063 175 M CA 1.638 57.070 55.300 0.219 0.000 1.110 175 M CB -0.991 31.711 32.600 0.171 0.000 1.374 175 M HN 0.119 nan 8.290 nan 0.000 0.411 176 A N -0.676 122.194 122.820 0.083 0.000 1.968 176 A HA -0.064 4.254 4.320 -0.004 0.000 0.217 176 A C 2.179 179.810 177.584 0.078 0.000 1.169 176 A CA 1.181 53.252 52.037 0.058 0.000 0.638 176 A CB -0.854 18.151 19.000 0.008 0.000 0.812 176 A HN 0.487 nan 8.150 nan 0.000 0.446 177 I N -0.162 120.473 120.570 0.109 0.000 2.179 177 I HA -0.289 3.879 4.170 -0.004 0.000 0.242 177 I C 2.972 179.210 176.117 0.203 0.000 1.088 177 I CA 1.092 62.491 61.300 0.166 0.000 1.357 177 I CB -0.338 37.813 38.000 0.251 0.000 1.051 177 I HN 0.353 nan 8.210 nan 0.000 0.409 178 A N 0.905 123.932 122.820 0.344 0.000 1.902 178 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 178 A C 2.314 179.927 177.584 0.048 0.000 1.181 178 A CA 1.664 53.847 52.037 0.244 0.000 0.623 178 A CB -0.431 18.800 19.000 0.385 0.000 0.818 178 A HN 0.349 nan 8.150 nan 0.000 0.443 179 K N -0.677 119.769 120.400 0.077 0.000 2.097 179 K HA -0.055 4.262 4.320 -0.004 0.000 0.205 179 K C 1.903 178.501 176.600 -0.004 0.000 1.050 179 K CA 1.065 57.371 56.287 0.031 0.000 0.938 179 K CB -0.085 32.443 32.500 0.047 0.000 0.718 179 K HN 0.162 nan 8.250 nan 0.000 0.442 180 K N 1.281 121.681 120.400 0.001 0.000 2.432 180 K HA 0.021 4.339 4.320 -0.004 0.000 0.196 180 K C 0.215 176.783 176.600 -0.054 0.000 1.038 180 K CA 0.030 56.308 56.287 -0.015 0.000 0.986 180 K CB -0.167 32.335 32.500 0.003 0.000 0.782 180 K HN 0.025 nan 8.250 nan 0.000 0.485 181 L N 3.363 124.522 121.223 -0.108 0.000 2.410 181 L HA 0.100 4.437 4.340 -0.004 0.000 0.273 181 L C -1.729 175.038 176.870 -0.171 0.000 1.144 181 L CA -1.105 53.608 54.840 -0.212 0.000 0.863 181 L CB 0.544 42.310 42.059 -0.489 0.000 1.140 181 L HN 0.052 nan 8.230 nan 0.000 0.463 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 182 P CB 0.000 31.663 31.700 -0.062 0.000 0.726