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 2efc_1_B DATA FIRST_RESID 8 DATA SEQUENCE SINAKLVLLG DVGAGKSSLV LRFVKDQFVE FQESTIGAAF FSQTLAVNDA DATA SEQUENCE TVKFEIWDTA GQERYHSLAP MYYRGAAAAI IVFDVTNQAS FERAKKWVQE DATA SEQUENCE LQAQGNPNMV MALAGNKSDL LDARKVTAED AQTYAQENGL FFMETSAKTA DATA SEQUENCE TNVKEIFYEI ARRLP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.593 174.600 -0.012 0.000 1.055 8 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 8 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 9 I N 2.953 123.505 120.570 -0.030 0.000 2.405 9 I HA 0.422 4.433 4.170 -0.265 0.000 0.280 9 I C -0.791 175.292 176.117 -0.057 0.000 1.027 9 I CA -0.592 60.685 61.300 -0.040 0.000 1.161 9 I CB 0.942 38.911 38.000 -0.053 0.000 1.300 9 I HN 0.073 nan 8.210 nan 0.000 0.463 10 N N 4.870 123.558 118.700 -0.021 0.000 2.514 10 N HA 0.645 5.226 4.740 -0.265 0.000 0.277 10 N C -0.485 175.026 175.510 0.002 0.000 1.126 10 N CA -0.268 52.782 53.050 -0.001 0.000 0.978 10 N CB 1.345 39.855 38.487 0.037 0.000 1.106 10 N HN 0.711 nan 8.380 nan 0.000 0.461 11 A N 1.595 124.429 122.820 0.024 0.000 2.381 11 A HA 0.362 4.523 4.320 -0.265 0.000 0.299 11 A C -0.738 176.965 177.584 0.199 0.000 1.049 11 A CA -0.815 51.277 52.037 0.091 0.000 0.715 11 A CB 0.932 19.971 19.000 0.066 0.000 1.222 11 A HN 0.608 nan 8.150 nan 0.000 0.428 12 K N 2.997 123.464 120.400 0.111 0.000 2.276 12 K HA 0.568 4.729 4.320 -0.265 0.000 0.285 12 K C -1.420 175.209 176.600 0.047 0.000 1.062 12 K CA -0.309 55.997 56.287 0.033 0.000 0.918 12 K CB 0.651 33.041 32.500 -0.185 0.000 1.055 12 K HN 0.711 nan 8.250 nan 0.000 0.477 13 L N 5.516 126.793 121.223 0.090 0.000 2.325 13 L HA 0.400 4.581 4.340 -0.265 0.000 0.281 13 L C -1.245 175.651 176.870 0.043 0.000 1.004 13 L CA -0.851 54.012 54.840 0.038 0.000 0.823 13 L CB 1.687 43.713 42.059 -0.055 0.000 1.236 13 L HN 0.379 nan 8.230 nan 0.000 0.415 14 V N 5.740 125.656 119.914 0.003 0.000 2.539 14 V HA 0.404 4.365 4.120 -0.265 0.000 0.292 14 V C 0.050 176.128 176.094 -0.027 0.000 1.045 14 V CA -0.547 61.785 62.300 0.053 0.000 0.945 14 V CB 1.716 33.571 31.823 0.052 0.000 0.993 14 V HN 0.601 nan 8.190 nan 0.000 0.464 15 L N 5.419 126.637 121.223 -0.007 0.000 2.287 15 L HA 0.600 4.781 4.340 -0.265 0.000 0.287 15 L C -0.789 175.967 176.870 -0.189 0.000 1.022 15 L CA -0.216 54.576 54.840 -0.080 0.000 0.814 15 L CB 1.337 43.395 42.059 -0.003 0.000 1.217 15 L HN 0.418 nan 8.230 nan 0.000 0.420 16 L N 3.011 124.052 121.223 -0.303 0.000 2.365 16 L HA 0.977 5.158 4.340 -0.265 0.000 0.273 16 L C 0.126 176.773 176.870 -0.373 0.000 1.000 16 L CA -0.421 54.056 54.840 -0.606 0.000 0.819 16 L CB 2.154 43.559 42.059 -1.091 0.000 1.284 16 L HN 0.728 nan 8.230 nan 0.000 0.418 17 G N 0.866 109.534 108.800 -0.221 0.000 2.347 17 G HA2 0.303 4.104 3.960 -0.265 0.000 0.303 17 G HA3 0.303 4.104 3.960 -0.265 0.000 0.303 17 G C -2.168 172.869 174.900 0.228 0.000 1.481 17 G CA -0.859 44.325 45.100 0.140 0.000 0.914 17 G HN 0.586 nan 8.290 nan 0.000 0.638 18 D N -0.530 120.036 120.400 0.276 0.000 2.354 18 D HA 0.452 4.933 4.640 -0.265 0.000 0.247 18 D C 1.293 177.686 176.300 0.156 0.000 1.138 18 D CA -0.048 54.090 54.000 0.230 0.000 0.958 18 D CB 1.112 42.040 40.800 0.214 0.000 1.144 18 D HN 1.274 nan 8.370 nan 0.000 0.458 19 V N -2.557 117.439 119.914 0.135 0.000 2.814 19 V HA 0.392 4.353 4.120 -0.265 0.000 0.307 19 V C 1.487 177.636 176.094 0.093 0.000 1.089 19 V CA 0.460 62.822 62.300 0.103 0.000 1.212 19 V CB -0.146 31.734 31.823 0.095 0.000 0.912 19 V HN 1.249 nan 8.190 nan 0.000 0.497 20 G N 2.402 111.249 108.800 0.079 0.000 2.179 20 G HA2 -0.190 3.611 3.960 -0.265 0.000 0.260 20 G HA3 -0.190 3.611 3.960 -0.265 0.000 0.260 20 G C 1.022 175.971 174.900 0.081 0.000 0.977 20 G CA 0.901 46.045 45.100 0.073 0.000 0.641 20 G HN 2.044 nan 8.290 nan 0.000 0.533 21 A N -0.249 122.627 122.820 0.093 0.000 1.969 21 A HA 0.471 4.632 4.320 -0.265 0.000 0.218 21 A C 2.627 180.248 177.584 0.062 0.000 1.169 21 A CA 2.515 54.608 52.037 0.093 0.000 0.635 21 A CB -0.420 18.654 19.000 0.123 0.000 0.810 21 A HN 2.524 nan 8.150 nan 0.000 0.445 22 G N -1.464 107.378 108.800 0.070 0.000 2.157 22 G HA2 -0.145 3.656 3.960 -0.265 0.000 0.118 22 G HA3 -0.145 3.656 3.960 -0.265 0.000 0.118 22 G C 0.658 175.603 174.900 0.076 0.000 1.032 22 G CA 0.472 45.618 45.100 0.077 0.000 0.697 22 G HN 0.406 nan 8.290 nan 0.000 0.495 23 K N 0.511 120.952 120.400 0.068 0.000 2.009 23 K HA -0.073 4.088 4.320 -0.265 0.000 0.210 23 K C 2.615 179.277 176.600 0.102 0.000 1.049 23 K CA 1.843 58.171 56.287 0.068 0.000 0.929 23 K CB -0.257 32.272 32.500 0.049 0.000 0.714 23 K HN 0.306 nan 8.250 nan 0.000 0.440 24 S N 0.917 116.677 115.700 0.100 0.000 2.356 24 S HA -0.114 4.197 4.470 -0.265 0.000 0.223 24 S C 2.157 176.840 174.600 0.139 0.000 1.032 24 S CA 1.469 59.742 58.200 0.122 0.000 1.005 24 S CB -0.203 63.051 63.200 0.089 0.000 0.867 24 S HN 0.227 nan 8.310 nan 0.000 0.449 25 S N 1.707 117.490 115.700 0.138 0.000 2.370 25 S HA -0.072 4.239 4.470 -0.265 0.000 0.226 25 S C 1.795 176.510 174.600 0.192 0.000 1.033 25 S CA 0.944 59.263 58.200 0.198 0.000 1.011 25 S CB -0.488 62.883 63.200 0.286 0.000 0.852 25 S HN 0.266 nan 8.310 nan 0.000 0.457 26 L N 1.447 122.763 121.223 0.155 0.000 1.994 26 L HA 0.011 4.192 4.340 -0.265 0.000 0.208 26 L C 2.380 179.363 176.870 0.189 0.000 1.071 26 L CA 1.579 56.514 54.840 0.159 0.000 0.745 26 L CB -0.867 41.270 42.059 0.132 0.000 0.892 26 L HN 0.233 nan 8.230 nan 0.000 0.431 27 V N -0.969 119.053 119.914 0.180 0.000 2.667 27 V HA -0.161 3.800 4.120 -0.265 0.000 0.252 27 V C 2.357 178.419 176.094 -0.053 0.000 1.065 27 V CA 1.146 63.517 62.300 0.118 0.000 1.083 27 V CB -0.126 31.825 31.823 0.213 0.000 0.692 27 V HN 0.414 nan 8.190 nan 0.000 0.468 28 L N -0.251 120.987 121.223 0.026 0.000 2.056 28 L HA -0.038 4.143 4.340 -0.265 0.000 0.207 28 L C 2.800 179.640 176.870 -0.051 0.000 1.078 28 L CA 1.719 56.537 54.840 -0.038 0.000 0.749 28 L CB -1.080 41.028 42.059 0.081 0.000 0.901 28 L HN 0.319 nan 8.230 nan 0.000 0.433 29 R N -0.656 119.876 120.500 0.052 0.000 2.080 29 R HA -0.245 3.935 4.340 -0.265 0.000 0.236 29 R C 2.193 178.478 176.300 -0.025 0.000 1.137 29 R CA 1.790 57.923 56.100 0.056 0.000 0.943 29 R CB -1.168 29.198 30.300 0.110 0.000 0.846 29 R HN 0.331 nan 8.270 nan 0.000 0.431 30 F N 0.645 120.467 119.950 -0.213 0.000 2.134 30 F HA -0.214 4.151 4.527 -0.269 0.000 0.299 30 F C 2.111 177.659 175.800 -0.419 0.000 1.097 30 F CA 1.269 59.043 58.000 -0.376 0.000 1.264 30 F CB 0.064 38.624 39.000 -0.734 0.000 1.001 30 F HN -0.227 nan 8.300 nan 0.000 0.479 31 V N -0.099 119.438 119.914 -0.628 0.000 2.426 31 V HA -0.108 3.853 4.120 -0.265 0.000 0.242 31 V C 1.910 177.694 176.094 -0.518 0.000 1.036 31 V CA 1.479 63.308 62.300 -0.785 0.000 1.044 31 V CB -0.308 30.862 31.823 -1.089 0.000 0.688 31 V HN 0.137 nan 8.190 nan 0.000 0.462 32 K N -0.802 119.380 120.400 -0.364 0.000 2.358 32 K HA 0.149 4.310 4.320 -0.265 0.000 0.197 32 K C 0.074 176.600 176.600 -0.123 0.000 1.025 32 K CA 0.188 56.355 56.287 -0.201 0.000 1.104 32 K CB 0.065 32.493 32.500 -0.119 0.000 0.855 32 K HN 0.398 nan 8.250 nan 0.000 0.531 33 D N 1.800 122.123 120.400 -0.128 0.000 2.751 33 D HA -0.184 4.297 4.640 -0.265 0.000 0.233 33 D C -0.673 175.641 176.300 0.024 0.000 1.149 33 D CA 1.099 55.067 54.000 -0.053 0.000 0.682 33 D CB -0.623 40.138 40.800 -0.065 0.000 1.068 33 D HN 0.296 nan 8.370 nan 0.000 0.429 34 Q N -0.513 119.320 119.800 0.056 0.000 2.377 34 Q HA 0.713 4.894 4.340 -0.265 0.000 0.271 34 Q C -0.805 175.345 176.000 0.250 0.000 1.077 34 Q CA -0.895 54.988 55.803 0.132 0.000 0.820 34 Q CB 2.455 31.236 28.738 0.072 0.000 1.347 34 Q HN 0.268 nan 8.270 nan 0.000 0.444 35 F N 0.890 120.918 119.950 0.130 0.000 2.569 35 F HA 0.256 4.623 4.527 -0.266 0.000 0.312 35 F C 0.556 176.346 175.800 -0.015 0.000 1.109 35 F CA -0.778 57.271 58.000 0.081 0.000 0.919 35 F CB 1.432 40.522 39.000 0.150 0.000 1.211 35 F HN 0.428 nan 8.300 nan 0.000 0.446 36 V N 4.557 123.956 119.914 -0.859 0.000 2.363 36 V HA -0.283 3.678 4.120 -0.265 0.000 0.254 36 V C 1.951 177.718 176.094 -0.546 0.000 1.074 36 V CA 2.950 64.870 62.300 -0.633 0.000 1.069 36 V CB -0.430 31.014 31.823 -0.631 0.000 0.659 36 V HN 0.945 nan 8.190 nan 0.000 0.455 37 E N -1.439 118.286 120.200 -0.792 0.000 2.204 37 E HA -0.171 4.020 4.350 -0.265 0.000 0.194 37 E C 1.801 178.081 176.600 -0.533 0.000 0.989 37 E CA 1.723 57.747 56.400 -0.628 0.000 0.824 37 E CB -0.103 29.173 29.700 -0.707 0.000 0.756 37 E HN 0.815 nan 8.360 nan 0.000 0.477 38 F N -0.615 119.376 119.950 0.068 0.000 2.514 38 F HA 0.241 4.608 4.527 -0.265 0.000 0.281 38 F C 0.999 176.815 175.800 0.026 0.000 1.060 38 F CA -0.380 57.660 58.000 0.066 0.000 1.397 38 F CB 0.583 39.647 39.000 0.107 0.000 1.129 38 F HN -0.261 nan 8.300 nan 0.000 0.620 39 Q N 1.767 121.660 119.800 0.155 0.000 2.320 39 Q HA 0.268 4.449 4.340 -0.265 0.000 0.268 39 Q C -0.836 175.164 176.000 0.001 0.000 1.023 39 Q CA -0.194 55.656 55.803 0.078 0.000 0.744 39 Q CB 2.351 31.146 28.738 0.094 0.000 1.246 39 Q HN 0.351 nan 8.270 nan 0.000 0.462 40 E N 0.694 120.885 120.200 -0.015 0.000 2.416 40 E HA 0.155 4.346 4.350 -0.265 0.000 0.254 40 E C -0.167 176.418 176.600 -0.025 0.000 1.241 40 E CA -0.023 56.353 56.400 -0.041 0.000 0.969 40 E CB 0.573 30.252 29.700 -0.035 0.000 0.999 40 E HN 0.370 nan 8.360 nan 0.000 0.481 41 S N -0.164 115.519 115.700 -0.030 0.000 2.579 41 S HA 0.094 4.405 4.470 -0.265 0.000 0.275 41 S C 0.323 174.925 174.600 0.003 0.000 1.345 41 S CA -0.281 57.911 58.200 -0.013 0.000 1.031 41 S CB 1.135 64.324 63.200 -0.019 0.000 0.892 41 S HN 0.535 nan 8.310 nan 0.000 0.529 42 T N 0.476 115.042 114.554 0.019 0.000 3.408 42 T HA 0.233 4.423 4.350 -0.265 0.000 0.273 42 T C 0.197 174.916 174.700 0.031 0.000 0.983 42 T CA -0.117 61.997 62.100 0.024 0.000 1.087 42 T CB 0.194 69.081 68.868 0.031 0.000 1.170 42 T HN 0.657 nan 8.240 nan 0.000 0.456 43 I N 0.365 120.967 120.570 0.055 0.000 3.042 43 I HA 0.826 4.837 4.170 -0.265 0.000 0.310 43 I C 0.261 176.407 176.117 0.049 0.000 1.117 43 I CA -1.239 60.091 61.300 0.050 0.000 1.003 43 I CB 0.902 38.948 38.000 0.076 0.000 1.228 43 I HN 0.260 nan 8.210 nan 0.000 0.443 44 G N 1.856 110.651 108.800 -0.008 0.000 2.631 44 G HA2 0.495 4.296 3.960 -0.265 0.000 0.271 44 G HA3 0.495 4.296 3.960 -0.265 0.000 0.271 44 G C 0.016 174.884 174.900 -0.052 0.000 1.302 44 G CA 0.138 45.221 45.100 -0.028 0.000 1.002 44 G HN 1.313 nan 8.290 nan 0.000 0.519 45 A N -1.488 121.305 122.820 -0.046 0.000 2.592 45 A HA 0.641 4.802 4.320 -0.265 0.000 0.290 45 A C 1.462 179.022 177.584 -0.040 0.000 0.998 45 A CA 1.037 53.088 52.037 0.023 0.000 0.983 45 A CB 0.093 19.260 19.000 0.278 0.000 1.240 45 A HN 1.219 nan 8.150 nan 0.000 0.535 46 A N -0.629 122.120 122.820 -0.118 0.000 2.016 46 A HA 0.503 4.664 4.320 -0.265 0.000 0.217 46 A C 0.327 177.910 177.584 -0.002 0.000 1.162 46 A CA 0.853 52.865 52.037 -0.042 0.000 0.662 46 A CB -0.115 18.853 19.000 -0.054 0.000 0.812 46 A HN 0.900 nan 8.150 nan 0.000 0.450 47 F N -1.431 118.309 119.950 -0.349 0.000 2.581 47 F HA 0.639 5.013 4.527 -0.256 0.000 0.311 47 F C -1.868 173.640 175.800 -0.487 0.000 1.113 47 F CA -1.536 56.283 58.000 -0.302 0.000 0.935 47 F CB 1.408 40.217 39.000 -0.318 0.000 1.232 47 F HN -0.046 nan 8.300 nan 0.000 0.445 48 F N 2.478 122.037 119.950 -0.651 0.000 2.608 48 F HA 0.480 4.857 4.527 -0.250 0.000 0.309 48 F C -0.401 175.058 175.800 -0.567 0.000 1.103 48 F CA -0.818 56.928 58.000 -0.423 0.000 0.954 48 F CB 2.506 41.410 39.000 -0.160 0.000 1.267 48 F HN 0.255 nan 8.300 nan 0.000 0.444 49 S N 2.062 117.730 115.700 -0.052 0.000 2.442 49 S HA 0.607 4.918 4.470 -0.265 0.000 0.297 49 S C -0.992 173.662 174.600 0.091 0.000 1.131 49 S CA -0.503 57.718 58.200 0.035 0.000 1.092 49 S CB 1.405 64.670 63.200 0.108 0.000 0.998 49 S HN 0.520 nan 8.310 nan 0.000 0.478 50 Q N 1.920 121.797 119.800 0.128 0.000 2.289 50 Q HA 0.457 4.638 4.340 -0.265 0.000 0.270 50 Q C -1.000 175.079 176.000 0.131 0.000 1.038 50 Q CA -0.280 55.572 55.803 0.082 0.000 0.812 50 Q CB 1.657 30.404 28.738 0.015 0.000 1.300 50 Q HN 0.526 nan 8.270 nan 0.000 0.427 51 T N 3.723 118.303 114.554 0.042 0.000 2.909 51 T HA 0.671 4.862 4.350 -0.265 0.000 0.286 51 T C -0.733 173.994 174.700 0.045 0.000 1.002 51 T CA -0.328 61.789 62.100 0.028 0.000 1.074 51 T CB 0.342 69.214 68.868 0.006 0.000 0.984 51 T HN 0.494 nan 8.240 nan 0.000 0.495 52 L N 1.664 122.918 121.223 0.053 0.000 2.445 52 L HA 0.666 4.847 4.340 -0.265 0.000 0.262 52 L C -0.429 176.498 176.870 0.095 0.000 0.974 52 L CA -1.289 53.618 54.840 0.112 0.000 0.822 52 L CB 1.939 44.129 42.059 0.218 0.000 1.339 52 L HN 0.676 nan 8.230 nan 0.000 0.409 53 A N 3.105 126.006 122.820 0.135 0.000 2.276 53 A HA 0.713 4.874 4.320 -0.265 0.000 0.300 53 A C -0.707 176.953 177.584 0.127 0.000 1.235 53 A CA -0.357 51.741 52.037 0.102 0.000 0.867 53 A CB 0.621 19.668 19.000 0.079 0.000 1.137 53 A HN 0.370 nan 8.150 nan 0.000 0.527 54 V N 3.316 123.275 119.914 0.075 0.000 2.482 54 V HA 0.319 4.280 4.120 -0.265 0.000 0.295 54 V C -0.258 175.847 176.094 0.018 0.000 1.026 54 V CA -1.183 61.151 62.300 0.057 0.000 0.856 54 V CB 1.099 32.967 31.823 0.075 0.000 1.001 54 V HN 0.955 nan 8.190 nan 0.000 0.424 55 N N 3.330 122.029 118.700 -0.001 0.000 2.669 55 N HA -0.218 4.363 4.740 -0.265 0.000 0.266 55 N C 0.276 175.784 175.510 -0.004 0.000 1.024 55 N CA 1.303 54.347 53.050 -0.010 0.000 0.766 55 N CB -0.604 37.876 38.487 -0.012 0.000 0.898 55 N HN 1.134 nan 8.380 nan 0.000 0.548 56 D N -2.197 118.202 120.400 -0.002 0.000 2.746 56 D HA -0.190 4.291 4.640 -0.265 0.000 0.236 56 D C -0.042 176.259 176.300 0.002 0.000 1.129 56 D CA 1.503 55.502 54.000 -0.000 0.000 0.691 56 D CB -0.976 39.822 40.800 -0.003 0.000 1.077 56 D HN 0.837 nan 8.370 nan 0.000 0.432 57 A N -1.464 121.359 122.820 0.005 0.000 2.583 57 A HA 0.900 5.061 4.320 -0.265 0.000 0.299 57 A C -0.509 177.078 177.584 0.005 0.000 1.258 57 A CA -0.039 51.999 52.037 0.002 0.000 0.682 57 A CB 1.655 20.653 19.000 -0.002 0.000 1.332 57 A HN 0.170 nan 8.150 nan 0.000 0.485 58 T N -0.119 114.430 114.554 -0.007 0.000 2.993 58 T HA 0.571 4.762 4.350 -0.265 0.000 0.312 58 T C -1.606 173.062 174.700 -0.053 0.000 1.115 58 T CA -0.319 61.772 62.100 -0.015 0.000 1.027 58 T CB 1.562 70.424 68.868 -0.009 0.000 1.116 58 T HN 0.806 nan 8.240 nan 0.000 0.464 59 V N 2.989 122.847 119.914 -0.093 0.000 2.444 59 V HA 0.496 4.457 4.120 -0.265 0.000 0.294 59 V C -0.141 175.815 176.094 -0.230 0.000 1.022 59 V CA -0.822 61.344 62.300 -0.222 0.000 0.850 59 V CB 1.856 33.446 31.823 -0.388 0.000 0.992 59 V HN 0.742 nan 8.190 nan 0.000 0.426 60 K N 4.962 125.258 120.400 -0.173 0.000 2.299 60 K HA 0.430 4.591 4.320 -0.265 0.000 0.268 60 K C -1.093 175.484 176.600 -0.039 0.000 1.075 60 K CA -0.498 55.751 56.287 -0.063 0.000 0.936 60 K CB 0.311 32.814 32.500 0.005 0.000 1.228 60 K HN 0.425 nan 8.250 nan 0.000 0.454 61 F N 2.534 122.548 119.950 0.106 0.000 2.467 61 F HA 0.098 4.465 4.527 -0.268 0.000 0.362 61 F C 0.806 176.663 175.800 0.095 0.000 1.090 61 F CA -0.259 57.812 58.000 0.119 0.000 1.202 61 F CB 0.892 39.995 39.000 0.171 0.000 1.113 61 F HN 0.490 nan 8.300 nan 0.000 0.541 62 E N 4.833 125.235 120.200 0.337 0.000 2.081 62 E HA 0.415 4.606 4.350 -0.265 0.000 0.276 62 E C -1.040 175.730 176.600 0.283 0.000 0.950 62 E CA -0.350 56.194 56.400 0.239 0.000 0.776 62 E CB 0.475 30.392 29.700 0.361 0.000 1.094 62 E HN 0.505 nan 8.360 nan 0.000 0.402 63 I N 4.961 125.599 120.570 0.113 0.000 2.307 63 I HA 0.262 4.273 4.170 -0.265 0.000 0.289 63 I C -0.869 175.435 176.117 0.313 0.000 1.021 63 I CA -0.725 60.701 61.300 0.210 0.000 1.224 63 I CB 0.587 38.693 38.000 0.176 0.000 1.376 63 I HN 0.467 nan 8.210 nan 0.000 0.470 64 W N 5.293 126.652 121.300 0.098 0.000 2.329 64 W HA 0.320 4.917 4.660 -0.105 0.000 0.312 64 W C 0.159 176.753 176.519 0.125 0.000 1.054 64 W CA -0.676 56.786 57.345 0.195 0.000 1.245 64 W CB 0.672 30.279 29.460 0.245 0.000 1.255 64 W HN 0.335 nan 8.180 nan 0.000 0.436 65 D N 1.751 122.304 120.400 0.255 0.000 2.304 65 D HA 0.390 4.871 4.640 -0.265 0.000 0.247 65 D C 0.025 176.343 176.300 0.029 0.000 1.089 65 D CA 0.205 54.274 54.000 0.114 0.000 0.910 65 D CB 1.209 42.050 40.800 0.067 0.000 1.199 65 D HN 0.274 nan 8.370 nan 0.000 0.426 66 T N -0.624 113.863 114.554 -0.111 0.000 2.908 66 T HA 0.754 4.945 4.350 -0.265 0.000 0.290 66 T C -0.275 174.277 174.700 -0.246 0.000 1.034 66 T CA -1.072 60.821 62.100 -0.346 0.000 1.010 66 T CB 1.511 70.145 68.868 -0.389 0.000 1.068 66 T HN 0.386 nan 8.240 nan 0.000 0.481 67 A N 0.844 123.490 122.820 -0.289 0.000 2.409 67 A HA 0.616 4.777 4.320 -0.265 0.000 0.267 67 A C 1.375 179.004 177.584 0.075 0.000 1.127 67 A CA -0.216 51.760 52.037 -0.102 0.000 0.795 67 A CB -0.178 18.702 19.000 -0.200 0.000 1.061 67 A HN 1.214 nan 8.150 nan 0.000 0.502 68 G N 1.549 110.432 108.800 0.138 0.000 2.777 68 G HA2 0.206 4.007 3.960 -0.265 0.000 0.211 68 G HA3 0.206 4.007 3.960 -0.265 0.000 0.211 68 G C 0.537 175.612 174.900 0.291 0.000 1.149 68 G CA -0.004 45.240 45.100 0.240 0.000 0.785 68 G HN 0.756 nan 8.290 nan 0.000 0.536 69 Q N 0.220 120.189 119.800 0.282 0.000 2.395 69 Q HA 0.270 4.451 4.340 -0.265 0.000 0.271 69 Q C 1.141 177.244 176.000 0.171 0.000 1.026 69 Q CA -0.006 55.924 55.803 0.212 0.000 0.900 69 Q CB 1.090 29.950 28.738 0.203 0.000 1.266 69 Q HN 0.224 nan 8.270 nan 0.000 0.430 70 E N 2.052 122.296 120.200 0.072 0.000 2.118 70 E HA -0.248 3.943 4.350 -0.265 0.000 0.195 70 E C 1.610 178.199 176.600 -0.018 0.000 0.992 70 E CA 1.648 58.070 56.400 0.037 0.000 0.804 70 E CB 0.072 29.751 29.700 -0.035 0.000 0.741 70 E HN 0.613 nan 8.360 nan 0.000 0.458 71 R N -0.724 119.668 120.500 -0.181 0.000 2.241 71 R HA -0.161 4.020 4.340 -0.265 0.000 0.224 71 R C 0.983 177.106 176.300 -0.294 0.000 1.101 71 R CA 1.560 57.477 56.100 -0.306 0.000 0.995 71 R CB -0.490 29.528 30.300 -0.470 0.000 0.870 71 R HN 0.327 nan 8.270 nan 0.000 0.463 72 Y N -0.886 119.483 120.300 0.115 0.000 2.485 72 Y HA 0.128 4.536 4.550 -0.236 0.000 0.260 72 Y C 1.764 177.769 175.900 0.174 0.000 1.173 72 Y CA -0.198 57.973 58.100 0.119 0.000 1.252 72 Y CB 0.016 38.523 38.460 0.077 0.000 1.123 72 Y HN 0.203 nan 8.280 nan 0.000 0.524 73 H N 0.922 120.114 119.070 0.204 0.000 2.319 73 H HA -0.199 4.203 4.556 -0.257 0.000 0.299 73 H C 2.341 177.809 175.328 0.233 0.000 1.092 73 H CA 2.267 58.448 56.048 0.222 0.000 1.302 73 H CB 0.112 29.894 29.762 0.034 0.000 1.373 73 H HN 0.269 nan 8.280 nan 0.000 0.497 74 S N -0.291 115.583 115.700 0.291 0.000 2.547 74 S HA -0.067 4.244 4.470 -0.265 0.000 0.235 74 S C 1.885 176.591 174.600 0.177 0.000 0.980 74 S CA 0.883 59.214 58.200 0.218 0.000 0.941 74 S CB -0.333 62.964 63.200 0.162 0.000 0.763 74 S HN 0.450 nan 8.310 nan 0.000 0.532 75 L N 0.491 121.837 121.223 0.205 0.000 2.341 75 L HA 0.232 4.413 4.340 -0.265 0.000 0.214 75 L C 2.958 179.970 176.870 0.236 0.000 1.115 75 L CA 0.616 55.587 54.840 0.217 0.000 0.820 75 L CB -0.695 41.526 42.059 0.269 0.000 0.944 75 L HN 0.414 nan 8.230 nan 0.000 0.452 76 A N 1.132 124.065 122.820 0.188 0.000 1.940 76 A HA -0.117 4.044 4.320 -0.265 0.000 0.219 76 A C -0.141 177.370 177.584 -0.122 0.000 1.176 76 A CA 1.474 53.609 52.037 0.163 0.000 0.631 76 A CB -1.598 17.564 19.000 0.271 0.000 0.814 76 A HN 0.259 nan 8.150 nan 0.000 0.446 77 P HA -0.180 nan 4.420 nan 0.000 0.217 77 P C 1.541 178.533 177.300 -0.514 0.000 1.148 77 P CA 1.354 63.903 63.100 -0.920 0.000 0.828 77 P CB -0.224 31.282 31.700 -0.324 0.000 0.783 78 M N -3.072 116.427 119.600 -0.168 0.000 2.213 78 M HA -0.188 4.133 4.480 -0.265 0.000 0.263 78 M C 1.788 178.010 176.300 -0.131 0.000 1.062 78 M CA 1.896 57.126 55.300 -0.118 0.000 1.105 78 M CB -0.686 31.868 32.600 -0.076 0.000 1.385 78 M HN 0.012 nan 8.290 nan 0.000 0.417 79 Y N -1.351 118.912 120.300 -0.062 0.000 2.262 79 Y HA -0.174 4.244 4.550 -0.220 0.000 0.295 79 Y C 2.185 178.066 175.900 -0.032 0.000 1.121 79 Y CA 0.987 59.155 58.100 0.114 0.000 1.144 79 Y CB -0.425 38.147 38.460 0.186 0.000 1.043 79 Y HN 0.300 nan 8.280 nan 0.000 0.528 80 Y N 0.319 120.692 120.300 0.122 0.000 2.529 80 Y HA 0.230 4.626 4.550 -0.257 0.000 0.290 80 Y C 0.837 176.700 175.900 -0.061 0.000 1.177 80 Y CA -0.995 57.097 58.100 -0.013 0.000 1.305 80 Y CB -0.798 37.653 38.460 -0.014 0.000 1.047 80 Y HN -0.189 nan 8.280 nan 0.000 0.522 81 R N 1.855 122.293 120.500 -0.105 0.000 2.488 81 R HA 0.173 4.353 4.340 -0.265 0.000 0.317 81 R C 1.275 177.522 176.300 -0.088 0.000 0.941 81 R CA 1.251 57.307 56.100 -0.074 0.000 1.076 81 R CB -0.531 29.699 30.300 -0.116 0.000 0.917 81 R HN 0.809 nan 8.270 nan 0.000 0.407 82 G N 2.328 111.112 108.800 -0.026 0.000 2.168 82 G HA2 -0.358 3.443 3.960 -0.265 0.000 0.263 82 G HA3 -0.358 3.443 3.960 -0.265 0.000 0.263 82 G C 0.200 175.058 174.900 -0.068 0.000 0.977 82 G CA 0.197 45.269 45.100 -0.046 0.000 0.659 82 G HN 0.957 nan 8.290 nan 0.000 0.533 83 A N -0.084 122.698 122.820 -0.064 0.000 2.511 83 A HA 0.719 4.880 4.320 -0.265 0.000 0.242 83 A C 1.628 179.206 177.584 -0.010 0.000 1.069 83 A CA 1.088 53.083 52.037 -0.070 0.000 0.763 83 A CB 0.524 19.495 19.000 -0.048 0.000 1.001 83 A HN 1.755 nan 8.150 nan 0.000 0.498 84 A N 1.853 124.680 122.820 0.012 0.000 2.119 84 A HA 0.506 4.667 4.320 -0.265 0.000 0.216 84 A C 1.104 178.724 177.584 0.060 0.000 1.152 84 A CA 1.501 53.566 52.037 0.046 0.000 0.708 84 A CB -0.293 18.750 19.000 0.072 0.000 0.805 84 A HN 2.201 nan 8.150 nan 0.000 0.460 85 A N -2.046 120.803 122.820 0.048 0.000 2.609 85 A HA 0.771 4.932 4.320 -0.265 0.000 0.291 85 A C -0.816 176.743 177.584 -0.042 0.000 1.096 85 A CA 0.020 52.072 52.037 0.026 0.000 0.684 85 A CB 0.659 19.711 19.000 0.087 0.000 1.282 85 A HN 1.609 nan 8.150 nan 0.000 0.412 86 A N 0.582 123.346 122.820 -0.094 0.000 2.488 86 A HA 0.702 4.863 4.320 -0.265 0.000 0.298 86 A C -1.217 176.246 177.584 -0.202 0.000 1.044 86 A CA -0.277 51.675 52.037 -0.141 0.000 0.693 86 A CB 0.772 19.684 19.000 -0.146 0.000 1.272 86 A HN 0.820 nan 8.150 nan 0.000 0.402 87 I N 2.745 123.173 120.570 -0.237 0.000 2.321 87 I HA 0.318 4.329 4.170 -0.265 0.000 0.291 87 I C -0.801 175.205 176.117 -0.184 0.000 0.998 87 I CA -0.339 60.801 61.300 -0.266 0.000 1.227 87 I CB 1.339 39.119 38.000 -0.366 0.000 1.368 87 I HN 0.491 nan 8.210 nan 0.000 0.466 88 I N 7.459 127.956 120.570 -0.121 0.000 2.307 88 I HA 0.240 4.251 4.170 -0.265 0.000 0.289 88 I C -0.180 175.983 176.117 0.077 0.000 1.021 88 I CA -0.453 60.827 61.300 -0.035 0.000 1.224 88 I CB 1.108 39.137 38.000 0.048 0.000 1.376 88 I HN 0.198 nan 8.210 nan 0.000 0.470 89 V N 7.251 127.209 119.914 0.072 0.000 2.481 89 V HA 0.528 4.489 4.120 -0.265 0.000 0.286 89 V C -0.225 176.026 176.094 0.263 0.000 1.042 89 V CA -0.589 61.771 62.300 0.100 0.000 0.928 89 V CB 1.161 32.997 31.823 0.022 0.000 0.986 89 V HN 0.588 nan 8.190 nan 0.000 0.462 90 F N 0.966 120.992 119.950 0.128 0.000 2.629 90 F HA 0.783 5.149 4.527 -0.267 0.000 0.316 90 F C -0.874 175.004 175.800 0.130 0.000 1.081 90 F CA -1.222 56.871 58.000 0.154 0.000 0.954 90 F CB 1.723 40.862 39.000 0.231 0.000 1.337 90 F HN 0.421 nan 8.300 nan 0.000 0.474 91 D N 1.781 122.285 120.400 0.175 0.000 2.329 91 D HA 0.219 4.700 4.640 -0.265 0.000 0.232 91 D C 1.078 177.460 176.300 0.136 0.000 1.088 91 D CA -0.488 53.536 54.000 0.041 0.000 0.835 91 D CB 1.981 42.839 40.800 0.097 0.000 1.078 91 D HN 0.667 nan 8.370 nan 0.000 0.495 92 V N 2.142 122.039 119.914 -0.028 0.000 2.867 92 V HA -0.131 3.830 4.120 -0.265 0.000 0.260 92 V C 1.519 177.680 176.094 0.111 0.000 1.099 92 V CA 2.074 64.440 62.300 0.111 0.000 1.122 92 V CB -1.494 30.346 31.823 0.029 0.000 0.708 92 V HN 0.696 nan 8.190 nan 0.000 0.490 93 T N -2.749 111.854 114.554 0.082 0.000 3.144 93 T HA 0.167 4.358 4.350 -0.265 0.000 0.249 93 T C 0.621 175.369 174.700 0.081 0.000 1.089 93 T CA 0.213 62.352 62.100 0.066 0.000 0.989 93 T CB -0.605 68.291 68.868 0.046 0.000 0.992 93 T HN 0.596 nan 8.240 nan 0.000 0.540 94 N N 0.880 119.654 118.700 0.124 0.000 2.558 94 N HA 0.146 4.727 4.740 -0.265 0.000 0.285 94 N C 0.287 175.890 175.510 0.155 0.000 1.112 94 N CA -0.190 52.934 53.050 0.123 0.000 0.857 94 N CB 2.194 40.755 38.487 0.125 0.000 1.376 94 N HN 0.074 nan 8.380 nan 0.000 0.526 95 Q N 3.491 123.354 119.800 0.105 0.000 2.119 95 Q HA 0.069 4.250 4.340 -0.265 0.000 0.201 95 Q C 1.735 177.797 176.000 0.104 0.000 0.972 95 Q CA 2.144 58.008 55.803 0.103 0.000 0.847 95 Q CB 0.038 28.810 28.738 0.056 0.000 0.903 95 Q HN 0.730 nan 8.270 nan 0.000 0.433 96 A N -0.093 122.771 122.820 0.073 0.000 1.972 96 A HA -0.181 3.980 4.320 -0.265 0.000 0.219 96 A C 2.233 179.853 177.584 0.060 0.000 1.169 96 A CA 1.806 53.867 52.037 0.040 0.000 0.635 96 A CB -1.022 17.995 19.000 0.029 0.000 0.810 96 A HN 0.592 nan 8.150 nan 0.000 0.446 97 S N -1.071 114.709 115.700 0.133 0.000 2.383 97 S HA -0.200 4.111 4.470 -0.265 0.000 0.229 97 S C 1.822 176.538 174.600 0.194 0.000 1.030 97 S CA 1.567 59.886 58.200 0.199 0.000 1.002 97 S CB -0.672 62.696 63.200 0.280 0.000 0.829 97 S HN 0.547 nan 8.310 nan 0.000 0.467 98 F N 2.954 122.867 119.950 -0.062 0.000 2.163 98 F HA 0.106 4.474 4.527 -0.265 0.000 0.297 98 F C 2.402 177.989 175.800 -0.355 0.000 1.094 98 F CA 1.454 59.202 58.000 -0.420 0.000 1.290 98 F CB -0.440 38.201 39.000 -0.598 0.000 1.017 98 F HN 0.090 nan 8.300 nan 0.000 0.483 99 E N 0.273 120.286 120.200 -0.311 0.000 2.130 99 E HA -0.270 3.921 4.350 -0.265 0.000 0.196 99 E C 2.283 178.676 176.600 -0.345 0.000 0.998 99 E CA 1.273 57.451 56.400 -0.370 0.000 0.806 99 E CB -0.467 29.122 29.700 -0.184 0.000 0.738 99 E HN 0.302 nan 8.360 nan 0.000 0.459 100 R N 0.730 121.106 120.500 -0.207 0.000 2.093 100 R HA 0.051 4.232 4.340 -0.265 0.000 0.224 100 R C 2.141 178.365 176.300 -0.126 0.000 1.101 100 R CA 1.316 57.314 56.100 -0.170 0.000 0.979 100 R CB -0.521 29.762 30.300 -0.028 0.000 0.877 100 R HN 0.138 nan 8.270 nan 0.000 0.441 101 A N 0.683 123.470 122.820 -0.054 0.000 1.902 101 A HA -0.190 3.971 4.320 -0.265 0.000 0.217 101 A C 1.943 179.435 177.584 -0.153 0.000 1.181 101 A CA 1.758 53.825 52.037 0.050 0.000 0.623 101 A CB -0.396 18.636 19.000 0.053 0.000 0.818 101 A HN 0.338 nan 8.150 nan 0.000 0.443 102 K N -0.248 119.828 120.400 -0.541 0.000 2.063 102 K HA -0.147 4.014 4.320 -0.265 0.000 0.208 102 K C 2.085 178.538 176.600 -0.246 0.000 1.048 102 K CA 1.794 57.696 56.287 -0.642 0.000 0.928 102 K CB -0.144 31.709 32.500 -1.079 0.000 0.713 102 K HN 0.437 nan 8.250 nan 0.000 0.442 103 K N -0.440 119.803 120.400 -0.262 0.000 2.057 103 K HA -0.142 4.019 4.320 -0.265 0.000 0.206 103 K C 1.828 178.352 176.600 -0.126 0.000 1.050 103 K CA 1.548 57.703 56.287 -0.219 0.000 0.935 103 K CB -0.136 32.161 32.500 -0.338 0.000 0.715 103 K HN 0.245 nan 8.250 nan 0.000 0.439 104 W N 0.425 121.720 121.300 -0.008 0.000 2.321 104 W HA -0.246 4.260 4.660 -0.257 0.000 0.306 104 W C 1.996 178.476 176.519 -0.065 0.000 1.217 104 W CA 0.425 57.756 57.345 -0.023 0.000 1.257 104 W CB -0.485 28.955 29.460 -0.034 0.000 1.145 104 W HN -0.146 nan 8.180 nan 0.000 0.509 105 V N 0.419 120.445 119.914 0.188 0.000 2.295 105 V HA -0.353 3.608 4.120 -0.265 0.000 0.246 105 V C 2.068 178.210 176.094 0.081 0.000 1.049 105 V CA 2.205 64.582 62.300 0.129 0.000 1.024 105 V CB -1.105 30.849 31.823 0.219 0.000 0.648 105 V HN 0.282 nan 8.190 nan 0.000 0.447 106 Q N -0.198 119.650 119.800 0.080 0.000 2.084 106 Q HA -0.258 3.923 4.340 -0.265 0.000 0.202 106 Q C 2.335 178.356 176.000 0.035 0.000 0.978 106 Q CA 1.915 57.745 55.803 0.045 0.000 0.844 106 Q CB -0.265 28.490 28.738 0.028 0.000 0.898 106 Q HN 0.735 nan 8.270 nan 0.000 0.426 107 E N 0.963 121.192 120.200 0.050 0.000 2.051 107 E HA -0.199 3.992 4.350 -0.265 0.000 0.192 107 E C 1.956 178.572 176.600 0.026 0.000 0.991 107 E CA 0.820 57.267 56.400 0.078 0.000 0.799 107 E CB -0.031 29.759 29.700 0.151 0.000 0.748 107 E HN 0.319 nan 8.360 nan 0.000 0.449 108 L N 0.411 121.599 121.223 -0.058 0.000 2.083 108 L HA -0.219 3.961 4.340 -0.265 0.000 0.209 108 L C 2.688 179.525 176.870 -0.055 0.000 1.083 108 L CA 1.293 56.028 54.840 -0.175 0.000 0.752 108 L CB -0.315 41.621 42.059 -0.205 0.000 0.899 108 L HN 0.240 nan 8.230 nan 0.000 0.433 109 Q N -0.615 119.175 119.800 -0.016 0.000 2.123 109 Q HA -0.131 4.050 4.340 -0.265 0.000 0.199 109 Q C 2.410 178.421 176.000 0.018 0.000 0.966 109 Q CA 1.411 57.214 55.803 -0.000 0.000 0.845 109 Q CB -0.136 28.600 28.738 -0.003 0.000 0.907 109 Q HN 0.555 nan 8.270 nan 0.000 0.439 110 A N 0.403 123.242 122.820 0.030 0.000 1.897 110 A HA -0.113 4.048 4.320 -0.265 0.000 0.215 110 A C 1.853 179.477 177.584 0.066 0.000 1.181 110 A CA 1.047 53.111 52.037 0.044 0.000 0.620 110 A CB 0.112 19.141 19.000 0.048 0.000 0.821 110 A HN 0.160 nan 8.150 nan 0.000 0.443 111 Q N -1.436 118.424 119.800 0.100 0.000 2.214 111 Q HA 0.269 4.450 4.340 -0.265 0.000 0.229 111 Q C 0.596 176.719 176.000 0.206 0.000 0.835 111 Q CA 0.761 56.658 55.803 0.156 0.000 0.953 111 Q CB 1.236 30.102 28.738 0.214 0.000 1.131 111 Q HN 0.572 nan 8.270 nan 0.000 0.501 112 G N 1.239 110.139 108.800 0.167 0.000 2.911 112 G HA2 0.496 4.297 3.960 -0.265 0.000 0.299 112 G HA3 0.496 4.297 3.960 -0.265 0.000 0.299 112 G C -1.398 173.541 174.900 0.066 0.000 1.283 112 G CA -0.675 44.513 45.100 0.146 0.000 0.805 112 G HN 0.113 nan 8.290 nan 0.000 0.548 113 N N 0.604 119.331 118.700 0.045 0.000 2.519 113 N HA 0.291 4.872 4.740 -0.265 0.000 0.291 113 N C -2.369 173.159 175.510 0.029 0.000 1.107 113 N CA -1.435 51.643 53.050 0.048 0.000 0.904 113 N CB 3.070 41.592 38.487 0.059 0.000 1.500 113 N HN 0.244 nan 8.380 nan 0.000 0.510 114 P HA -0.111 nan 4.420 nan 0.000 0.215 114 P C 0.371 177.683 177.300 0.020 0.000 1.153 114 P CA 1.213 64.325 63.100 0.020 0.000 0.853 114 P CB 0.307 32.019 31.700 0.019 0.000 0.788 115 N N -0.920 117.794 118.700 0.023 0.000 2.322 115 N HA 0.135 4.716 4.740 -0.265 0.000 0.216 115 N C 0.586 176.115 175.510 0.032 0.000 1.144 115 N CA -0.065 53.002 53.050 0.027 0.000 0.830 115 N CB -0.685 37.818 38.487 0.026 0.000 1.034 115 N HN 0.231 nan 8.380 nan 0.000 0.484 116 M N 0.825 120.441 119.600 0.026 0.000 2.239 116 M HA 0.062 4.383 4.480 -0.265 0.000 0.348 116 M C -0.526 175.795 176.300 0.034 0.000 1.239 116 M CA -0.053 55.261 55.300 0.025 0.000 1.114 116 M CB 0.681 33.283 32.600 0.003 0.000 1.641 116 M HN -0.235 nan 8.290 nan 0.000 0.453 117 V N 7.098 127.044 119.914 0.052 0.000 2.353 117 V HA 0.213 4.174 4.120 -0.265 0.000 0.264 117 V C 0.109 176.217 176.094 0.024 0.000 1.049 117 V CA -0.071 62.277 62.300 0.080 0.000 0.896 117 V CB 0.293 32.198 31.823 0.137 0.000 1.025 117 V HN 0.869 nan 8.190 nan 0.000 0.475 118 M N 4.347 123.941 119.600 -0.010 0.000 2.300 118 M HA 0.712 5.033 4.480 -0.265 0.000 0.348 118 M C -0.008 176.118 176.300 -0.290 0.000 1.151 118 M CA -0.190 55.043 55.300 -0.111 0.000 1.046 118 M CB 1.825 34.378 32.600 -0.079 0.000 1.647 118 M HN 0.635 nan 8.290 nan 0.000 0.451 119 A N 3.443 125.997 122.820 -0.443 0.000 2.319 119 A HA 0.692 4.853 4.320 -0.265 0.000 0.310 119 A C -1.308 176.025 177.584 -0.419 0.000 1.152 119 A CA -0.675 50.848 52.037 -0.856 0.000 0.783 119 A CB 0.859 19.334 19.000 -0.874 0.000 1.184 119 A HN 0.762 nan 8.150 nan 0.000 0.474 120 L N 3.133 124.195 121.223 -0.268 0.000 2.283 120 L HA 0.632 4.813 4.340 -0.265 0.000 0.287 120 L C 0.395 177.368 176.870 0.172 0.000 1.073 120 L CA 0.144 55.051 54.840 0.111 0.000 0.822 120 L CB 0.734 43.001 42.059 0.346 0.000 1.186 120 L HN 0.749 nan 8.230 nan 0.000 0.436 121 A N 3.995 126.877 122.820 0.103 0.000 2.260 121 A HA 0.713 4.874 4.320 -0.265 0.000 0.314 121 A C 0.314 177.820 177.584 -0.130 0.000 1.257 121 A CA -0.040 51.964 52.037 -0.055 0.000 0.871 121 A CB 0.552 19.463 19.000 -0.147 0.000 1.166 121 A HN 0.839 nan 8.150 nan 0.000 0.522 122 G N 2.292 110.936 108.800 -0.261 0.000 2.655 122 G HA2 0.427 4.228 3.960 -0.265 0.000 0.334 122 G HA3 0.427 4.228 3.960 -0.265 0.000 0.334 122 G C -0.260 174.349 174.900 -0.483 0.000 1.099 122 G CA -0.399 44.236 45.100 -0.775 0.000 1.075 122 G HN 0.737 nan 8.290 nan 0.000 0.463 123 N N 1.165 119.581 118.700 -0.474 0.000 2.476 123 N HA 0.331 4.912 4.740 -0.265 0.000 0.276 123 N C 0.694 176.110 175.510 -0.158 0.000 1.204 123 N CA -0.625 52.286 53.050 -0.231 0.000 0.974 123 N CB 0.633 39.029 38.487 -0.150 0.000 1.204 123 N HN 0.444 nan 8.380 nan 0.000 0.543 124 K N -1.070 119.273 120.400 -0.095 0.000 3.129 124 K HA -0.194 3.967 4.320 -0.265 0.000 0.273 124 K C 0.644 177.210 176.600 -0.057 0.000 1.123 124 K CA 0.746 56.997 56.287 -0.059 0.000 0.800 124 K CB -2.356 30.131 32.500 -0.021 0.000 1.238 124 K HN 0.640 nan 8.250 nan 0.000 0.492 125 S N 0.771 116.426 115.700 -0.074 0.000 2.419 125 S HA -0.215 4.096 4.470 -0.265 0.000 0.235 125 S C 1.524 176.103 174.600 -0.034 0.000 1.019 125 S CA 1.495 59.665 58.200 -0.051 0.000 0.982 125 S CB -0.260 62.902 63.200 -0.063 0.000 0.789 125 S HN 0.540 nan 8.310 nan 0.000 0.490 126 D N 1.323 121.696 120.400 -0.044 0.000 2.309 126 D HA -0.099 4.382 4.640 -0.265 0.000 0.212 126 D C 0.514 176.806 176.300 -0.013 0.000 0.968 126 D CA 0.488 54.469 54.000 -0.031 0.000 0.882 126 D CB -0.334 40.438 40.800 -0.046 0.000 0.918 126 D HN 0.433 nan 8.370 nan 0.000 0.503 127 L N 1.188 122.406 121.223 -0.010 0.000 2.260 127 L HA 0.254 4.435 4.340 -0.265 0.000 0.289 127 L C 1.250 178.125 176.870 0.007 0.000 1.057 127 L CA -0.574 54.268 54.840 0.003 0.000 0.811 127 L CB 1.741 43.806 42.059 0.009 0.000 1.184 127 L HN -0.120 nan 8.230 nan 0.000 0.429 128 L N 1.474 122.703 121.223 0.010 0.000 2.296 128 L HA 0.079 4.260 4.340 -0.265 0.000 0.193 128 L C 1.596 178.473 176.870 0.012 0.000 1.123 128 L CA 0.248 55.095 54.840 0.011 0.000 0.805 128 L CB -0.252 41.813 42.059 0.010 0.000 1.004 128 L HN 0.517 nan 8.230 nan 0.000 0.478 129 D N 0.771 121.178 120.400 0.013 0.000 2.170 129 D HA -0.221 4.260 4.640 -0.265 0.000 0.193 129 D C 1.865 178.174 176.300 0.014 0.000 1.004 129 D CA 1.756 55.764 54.000 0.013 0.000 0.860 129 D CB 0.056 40.864 40.800 0.013 0.000 0.931 129 D HN 0.341 nan 8.370 nan 0.000 0.448 130 A N -0.427 122.403 122.820 0.017 0.000 2.275 130 A HA 0.077 4.238 4.320 -0.265 0.000 0.212 130 A C 1.160 178.758 177.584 0.023 0.000 1.201 130 A CA -0.222 51.827 52.037 0.020 0.000 0.843 130 A CB -0.125 18.889 19.000 0.024 0.000 0.873 130 A HN 0.065 nan 8.150 nan 0.000 0.492 131 R N 0.686 121.199 120.500 0.020 0.000 2.484 131 R HA 0.096 4.277 4.340 -0.265 0.000 0.293 131 R C 0.181 176.492 176.300 0.018 0.000 1.023 131 R CA 0.375 56.489 56.100 0.023 0.000 1.037 131 R CB 0.369 30.681 30.300 0.020 0.000 0.951 131 R HN 0.040 nan 8.270 nan 0.000 0.418 132 K N 3.099 123.513 120.400 0.023 0.000 2.450 132 K HA 0.153 4.314 4.320 -0.265 0.000 0.206 132 K C -0.564 176.021 176.600 -0.026 0.000 1.148 132 K CA 0.138 56.430 56.287 0.009 0.000 1.014 132 K CB 1.192 33.707 32.500 0.025 0.000 0.966 132 K HN 0.321 nan 8.250 nan 0.000 0.566 133 V N 3.443 123.337 119.914 -0.034 0.000 2.350 133 V HA 0.170 4.131 4.120 -0.265 0.000 0.285 133 V C 0.158 176.159 176.094 -0.156 0.000 1.014 133 V CA -0.962 61.231 62.300 -0.179 0.000 0.831 133 V CB 1.226 32.881 31.823 -0.280 0.000 1.000 133 V HN 0.263 nan 8.190 nan 0.000 0.433 134 T N 2.204 116.642 114.554 -0.193 0.000 2.930 134 T HA 0.372 4.563 4.350 -0.265 0.000 0.306 134 T C 1.431 176.035 174.700 -0.160 0.000 1.045 134 T CA 0.174 62.202 62.100 -0.121 0.000 1.134 134 T CB 1.546 70.358 68.868 -0.094 0.000 0.961 134 T HN 0.821 nan 8.240 nan 0.000 0.545 135 A N 1.417 124.224 122.820 -0.022 0.000 1.978 135 A HA -0.112 4.049 4.320 -0.265 0.000 0.220 135 A C 2.287 179.836 177.584 -0.058 0.000 1.170 135 A CA 1.791 53.861 52.037 0.055 0.000 0.636 135 A CB -0.944 18.196 19.000 0.233 0.000 0.810 135 A HN 1.046 nan 8.150 nan 0.000 0.448 136 E N -0.145 120.028 120.200 -0.045 0.000 2.038 136 E HA -0.261 3.930 4.350 -0.265 0.000 0.195 136 E C 1.365 177.918 176.600 -0.079 0.000 1.000 136 E CA 1.519 57.897 56.400 -0.037 0.000 0.803 136 E CB -0.170 29.520 29.700 -0.017 0.000 0.750 136 E HN 0.526 nan 8.360 nan 0.000 0.448 137 D N 0.019 120.335 120.400 -0.140 0.000 2.123 137 D HA -0.149 4.332 4.640 -0.265 0.000 0.196 137 D C 1.770 178.014 176.300 -0.093 0.000 0.992 137 D CA 1.525 55.457 54.000 -0.113 0.000 0.833 137 D CB -0.344 40.335 40.800 -0.202 0.000 0.954 137 D HN 0.315 nan 8.370 nan 0.000 0.455 138 A N 0.380 122.948 122.820 -0.421 0.000 1.898 138 A HA -0.198 3.963 4.320 -0.265 0.000 0.216 138 A C 2.138 179.484 177.584 -0.396 0.000 1.181 138 A CA 1.774 53.476 52.037 -0.557 0.000 0.620 138 A CB -0.592 17.587 19.000 -1.369 0.000 0.819 138 A HN 0.155 nan 8.150 nan 0.000 0.442 139 Q N -0.059 119.541 119.800 -0.333 0.000 2.020 139 Q HA -0.113 4.068 4.340 -0.265 0.000 0.202 139 Q C 2.003 178.047 176.000 0.075 0.000 0.982 139 Q CA 2.760 58.585 55.803 0.036 0.000 0.838 139 Q CB -1.128 27.693 28.738 0.138 0.000 0.899 139 Q HN 0.536 nan 8.270 nan 0.000 0.423 140 T N 0.147 114.729 114.554 0.047 0.000 2.607 140 T HA -0.221 3.970 4.350 -0.265 0.000 0.267 140 T C 1.393 176.135 174.700 0.070 0.000 1.049 140 T CA 1.652 63.786 62.100 0.057 0.000 1.162 140 T CB -0.874 68.025 68.868 0.051 0.000 0.863 140 T HN 0.443 nan 8.240 nan 0.000 0.424 141 Y N 2.070 122.373 120.300 0.005 0.000 2.069 141 Y HA -0.224 4.166 4.550 -0.266 0.000 0.278 141 Y C 2.599 178.504 175.900 0.009 0.000 1.175 141 Y CA 1.445 59.546 58.100 0.001 0.000 1.134 141 Y CB -0.842 37.622 38.460 0.006 0.000 0.965 141 Y HN 0.200 nan 8.280 nan 0.000 0.498 142 A N -0.394 122.501 122.820 0.124 0.000 1.908 142 A HA -0.291 3.870 4.320 -0.265 0.000 0.218 142 A C 2.131 179.727 177.584 0.021 0.000 1.181 142 A CA 1.958 54.049 52.037 0.090 0.000 0.627 142 A CB -0.932 18.206 19.000 0.232 0.000 0.818 142 A HN 0.593 nan 8.150 nan 0.000 0.445 143 Q N -0.335 119.489 119.800 0.041 0.000 2.124 143 Q HA -0.165 4.016 4.340 -0.265 0.000 0.202 143 Q C 1.757 177.740 176.000 -0.029 0.000 0.977 143 Q CA 2.064 57.885 55.803 0.030 0.000 0.850 143 Q CB -0.230 28.534 28.738 0.045 0.000 0.901 143 Q HN 0.765 nan 8.270 nan 0.000 0.429 144 E N -0.828 119.317 120.200 -0.091 0.000 2.427 144 E HA 0.011 4.202 4.350 -0.265 0.000 0.196 144 E C 0.327 176.818 176.600 -0.182 0.000 1.028 144 E CA 0.277 56.599 56.400 -0.130 0.000 0.864 144 E CB 0.303 29.913 29.700 -0.151 0.000 0.813 144 E HN 0.299 nan 8.360 nan 0.000 0.514 145 N N -0.691 117.873 118.700 -0.227 0.000 2.235 145 N HA 0.081 4.662 4.740 -0.265 0.000 0.231 145 N C 0.375 175.823 175.510 -0.103 0.000 1.177 145 N CA 0.618 53.532 53.050 -0.227 0.000 0.874 145 N CB 1.706 39.932 38.487 -0.436 0.000 1.097 145 N HN 0.184 nan 8.380 nan 0.000 0.518 146 G N 1.513 110.282 108.800 -0.050 0.000 2.162 146 G HA2 -0.272 3.529 3.960 -0.265 0.000 0.260 146 G HA3 -0.272 3.529 3.960 -0.265 0.000 0.260 146 G C 0.139 175.065 174.900 0.045 0.000 0.976 146 G CA 1.048 46.149 45.100 0.002 0.000 0.655 146 G HN 0.421 nan 8.290 nan 0.000 0.533 147 L N -2.165 119.086 121.223 0.047 0.000 2.260 147 L HA 1.027 5.208 4.340 -0.265 0.000 0.265 147 L C 0.245 177.226 176.870 0.185 0.000 1.015 147 L CA -1.838 53.054 54.840 0.086 0.000 0.826 147 L CB 1.252 43.312 42.059 0.002 0.000 1.373 147 L HN 0.357 nan 8.230 nan 0.000 0.450 148 F N -0.686 119.317 119.950 0.088 0.000 2.522 148 F HA 0.678 5.047 4.527 -0.264 0.000 0.324 148 F C -1.099 174.825 175.800 0.206 0.000 1.077 148 F CA -1.211 56.861 58.000 0.121 0.000 0.944 148 F CB 1.285 40.324 39.000 0.065 0.000 1.175 148 F HN 0.479 nan 8.300 nan 0.000 0.468 149 F N 4.913 124.985 119.950 0.204 0.000 2.436 149 F HA 0.684 5.051 4.527 -0.267 0.000 0.340 149 F C -1.064 174.860 175.800 0.207 0.000 1.113 149 F CA -0.834 57.255 58.000 0.149 0.000 1.022 149 F CB 1.242 40.354 39.000 0.187 0.000 1.128 149 F HN 0.505 nan 8.300 nan 0.000 0.466 150 M N 5.602 124.850 119.600 -0.587 0.000 2.327 150 M HA 0.263 4.584 4.480 -0.265 0.000 0.298 150 M C -1.098 174.687 176.300 -0.859 0.000 1.065 150 M CA -0.578 54.380 55.300 -0.571 0.000 0.916 150 M CB 2.495 35.013 32.600 -0.136 0.000 1.630 150 M HN 0.624 nan 8.290 nan 0.000 0.442 151 E N 2.118 121.873 120.200 -0.741 0.000 2.313 151 E HA 0.338 4.529 4.350 -0.265 0.000 0.276 151 E C -0.182 176.270 176.600 -0.247 0.000 1.031 151 E CA -0.157 55.982 56.400 -0.436 0.000 0.857 151 E CB 1.093 30.655 29.700 -0.230 0.000 1.040 151 E HN 0.595 nan 8.360 nan 0.000 0.408 152 T N -0.800 113.634 114.554 -0.200 0.000 2.916 152 T HA 0.574 4.765 4.350 -0.265 0.000 0.292 152 T C -0.454 174.179 174.700 -0.111 0.000 1.055 152 T CA -0.979 61.042 62.100 -0.132 0.000 1.009 152 T CB 1.864 70.661 68.868 -0.118 0.000 1.118 152 T HN 0.235 nan 8.240 nan 0.000 0.497 153 S N -0.364 115.283 115.700 -0.089 0.000 2.736 153 S HA 0.600 4.911 4.470 -0.265 0.000 0.285 153 S C 0.996 175.523 174.600 -0.121 0.000 1.163 153 S CA -0.169 57.966 58.200 -0.109 0.000 1.025 153 S CB 0.860 63.993 63.200 -0.113 0.000 1.030 153 S HN 1.145 nan 8.310 nan 0.000 0.486 154 A N 4.841 127.579 122.820 -0.136 0.000 1.969 154 A HA 0.015 4.176 4.320 -0.265 0.000 0.218 154 A C 1.920 179.211 177.584 -0.489 0.000 1.169 154 A CA 1.660 53.615 52.037 -0.136 0.000 0.635 154 A CB -0.439 18.595 19.000 0.056 0.000 0.810 154 A HN 0.844 nan 8.150 nan 0.000 0.445 155 K N -0.041 119.850 120.400 -0.849 0.000 2.025 155 K HA -0.125 4.036 4.320 -0.265 0.000 0.207 155 K C 1.721 178.105 176.600 -0.361 0.000 1.049 155 K CA 2.028 57.548 56.287 -1.278 0.000 0.933 155 K CB -0.281 31.689 32.500 -0.884 0.000 0.714 155 K HN 0.501 nan 8.250 nan 0.000 0.438 156 T N -3.276 111.155 114.554 -0.205 0.000 3.069 156 T HA 0.418 4.609 4.350 -0.265 0.000 0.252 156 T C 0.913 175.571 174.700 -0.070 0.000 1.053 156 T CA 0.268 62.317 62.100 -0.085 0.000 0.964 156 T CB 0.461 69.291 68.868 -0.063 0.000 1.005 156 T HN 0.376 nan 8.240 nan 0.000 0.532 157 A N 0.430 123.204 122.820 -0.076 0.000 3.172 157 A HA -0.166 3.995 4.320 -0.265 0.000 0.263 157 A C 0.668 178.244 177.584 -0.012 0.000 1.215 157 A CA 1.000 53.020 52.037 -0.027 0.000 1.065 157 A CB -2.841 16.153 19.000 -0.010 0.000 1.148 157 A HN 0.588 nan 8.150 nan 0.000 0.904 158 T N 1.510 116.045 114.554 -0.032 0.000 2.817 158 T HA 0.386 4.577 4.350 -0.265 0.000 0.295 158 T C 1.078 175.769 174.700 -0.015 0.000 0.958 158 T CA 0.805 62.892 62.100 -0.022 0.000 1.157 158 T CB 0.146 68.992 68.868 -0.037 0.000 0.898 158 T HN 0.729 nan 8.240 nan 0.000 0.536 159 N N 1.529 120.236 118.700 0.012 0.000 2.753 159 N HA -0.171 4.410 4.740 -0.265 0.000 0.251 159 N C 1.088 176.623 175.510 0.042 0.000 1.097 159 N CA 0.723 53.786 53.050 0.022 0.000 0.786 159 N CB -1.543 36.927 38.487 -0.028 0.000 1.137 159 N HN 0.430 nan 8.380 nan 0.000 0.566 160 V N 0.378 120.333 119.914 0.069 0.000 2.255 160 V HA -0.179 3.782 4.120 -0.265 0.000 0.243 160 V C 2.209 178.429 176.094 0.210 0.000 1.038 160 V CA 2.053 64.433 62.300 0.133 0.000 1.008 160 V CB -0.217 31.684 31.823 0.130 0.000 0.645 160 V HN 0.311 nan 8.190 nan 0.000 0.449 161 K N -0.037 120.470 120.400 0.178 0.000 2.097 161 K HA -0.197 3.964 4.320 -0.265 0.000 0.206 161 K C 2.149 178.760 176.600 0.019 0.000 1.049 161 K CA 1.634 57.986 56.287 0.108 0.000 0.933 161 K CB -0.204 32.323 32.500 0.045 0.000 0.717 161 K HN 0.419 nan 8.250 nan 0.000 0.442 162 E N 1.001 121.332 120.200 0.219 0.000 2.077 162 E HA -0.162 4.029 4.350 -0.265 0.000 0.193 162 E C 1.841 178.565 176.600 0.206 0.000 0.989 162 E CA 0.870 57.472 56.400 0.337 0.000 0.800 162 E CB -0.162 29.660 29.700 0.203 0.000 0.746 162 E HN 0.273 nan 8.360 nan 0.000 0.452 163 I N -0.393 120.227 120.570 0.085 0.000 2.286 163 I HA -0.264 3.747 4.170 -0.265 0.000 0.248 163 I C 1.381 177.415 176.117 -0.138 0.000 1.115 163 I CA 1.103 62.397 61.300 -0.010 0.000 1.392 163 I CB 0.055 37.956 38.000 -0.164 0.000 1.065 163 I HN 0.045 nan 8.210 nan 0.000 0.418 164 F N -0.266 119.535 119.950 -0.248 0.000 2.163 164 F HA -0.197 4.167 4.527 -0.271 0.000 0.297 164 F C 2.161 177.993 175.800 0.052 0.000 1.094 164 F CA 1.323 59.109 58.000 -0.356 0.000 1.290 164 F CB -0.876 37.494 39.000 -1.049 0.000 1.017 164 F HN 0.024 nan 8.300 nan 0.000 0.483 165 Y N 0.357 120.811 120.300 0.256 0.000 2.114 165 Y HA -0.267 4.125 4.550 -0.263 0.000 0.282 165 Y C 2.479 178.449 175.900 0.117 0.000 1.165 165 Y CA 1.681 59.898 58.100 0.195 0.000 1.148 165 Y CB -1.027 37.509 38.460 0.127 0.000 0.972 165 Y HN 0.000 nan 8.280 nan 0.000 0.504 166 E N 0.185 120.525 120.200 0.232 0.000 2.204 166 E HA -0.120 4.071 4.350 -0.265 0.000 0.194 166 E C 1.953 178.588 176.600 0.058 0.000 0.989 166 E CA 0.923 57.329 56.400 0.010 0.000 0.824 166 E CB -0.471 29.116 29.700 -0.188 0.000 0.756 166 E HN 0.525 nan 8.360 nan 0.000 0.477 167 I N -0.437 120.269 120.570 0.227 0.000 2.333 167 I HA -0.132 3.879 4.170 -0.265 0.000 0.246 167 I C 2.190 178.496 176.117 0.314 0.000 1.106 167 I CA 0.870 62.339 61.300 0.282 0.000 1.411 167 I CB -0.208 37.894 38.000 0.170 0.000 1.082 167 I HN 0.120 nan 8.210 nan 0.000 0.420 168 A N 0.473 123.532 122.820 0.398 0.000 1.933 168 A HA -0.204 3.957 4.320 -0.265 0.000 0.218 168 A C 2.410 180.075 177.584 0.136 0.000 1.175 168 A CA 1.252 53.447 52.037 0.262 0.000 0.628 168 A CB -0.525 18.624 19.000 0.249 0.000 0.814 168 A HN 0.227 nan 8.150 nan 0.000 0.444 169 R N -0.083 120.495 120.500 0.129 0.000 2.105 169 R HA -0.066 4.115 4.340 -0.265 0.000 0.239 169 R C 1.748 178.072 176.300 0.039 0.000 1.135 169 R CA 1.519 57.653 56.100 0.057 0.000 0.967 169 R CB -0.229 30.081 30.300 0.017 0.000 0.861 169 R HN 0.546 nan 8.270 nan 0.000 0.442 170 R N -0.029 120.507 120.500 0.060 0.000 2.317 170 R HA 0.197 4.377 4.340 -0.265 0.000 0.208 170 R C 0.261 176.601 176.300 0.067 0.000 0.914 170 R CA -0.216 55.916 56.100 0.055 0.000 1.060 170 R CB 0.170 30.513 30.300 0.071 0.000 1.015 170 R HN 0.088 nan 8.270 nan 0.000 0.498 171 L N 3.399 124.665 121.223 0.072 0.000 2.562 171 L HA 0.071 4.252 4.340 -0.265 0.000 0.271 171 L C -1.666 175.227 176.870 0.038 0.000 1.167 171 L CA -1.234 53.643 54.840 0.062 0.000 0.917 171 L CB -0.200 41.887 42.059 0.047 0.000 1.187 171 L HN -0.088 nan 8.230 nan 0.000 0.482 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.116 63.100 0.026 0.000 0.800 172 P CB 0.000 31.717 31.700 0.028 0.000 0.726