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 2g40_1_A DATA FIRST_RESID 38 DATA SEQUENCE PLSRAEILHQ FEDRILDYGA AYTHVSAAEL PGAIAKALGN ARRVIVPAGI DATA SEQUENCE PAPWLTVGMD VLRDEPPLSH AELDRADAVL TGCAVAISET GTIILDHRAD DATA SEQUENCE QGRRALSLIP DFHICVVRED QIVQTVREGV EAVAASVREG RPLTWLSGGS DATA SEQUENCE XXXXXXXXXX XGVHGPRRLQ VIVVG 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.298 177.300 -0.003 0.000 1.155 38 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 38 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 39 L N 1.012 122.233 121.223 -0.004 0.000 2.464 39 L HA 0.386 4.724 4.340 -0.003 0.000 0.264 39 L C 1.420 178.283 176.870 -0.012 0.000 1.199 39 L CA -0.256 54.582 54.840 -0.004 0.000 0.818 39 L CB 0.584 42.644 42.059 0.000 0.000 1.102 39 L HN 0.680 nan 8.230 nan 0.000 0.473 40 S N 1.597 117.288 115.700 -0.014 0.000 2.600 40 S HA 0.171 4.639 4.470 -0.003 0.000 0.265 40 S C 1.175 175.753 174.600 -0.037 0.000 1.325 40 S CA -0.701 57.485 58.200 -0.024 0.000 1.002 40 S CB 1.027 64.213 63.200 -0.024 0.000 0.921 40 S HN 0.510 nan 8.310 nan 0.000 0.554 41 R N 1.286 121.762 120.500 -0.041 0.000 2.105 41 R HA -0.081 4.257 4.340 -0.003 0.000 0.239 41 R C 2.568 178.820 176.300 -0.080 0.000 1.135 41 R CA 1.678 57.748 56.100 -0.049 0.000 0.967 41 R CB -2.029 28.249 30.300 -0.036 0.000 0.861 41 R HN 0.866 nan 8.270 nan 0.000 0.442 42 A N 1.346 124.099 122.820 -0.111 0.000 1.877 42 A HA -0.182 4.136 4.320 -0.003 0.000 0.216 42 A C 2.075 179.446 177.584 -0.355 0.000 1.186 42 A CA 1.528 53.416 52.037 -0.249 0.000 0.620 42 A CB -0.388 18.487 19.000 -0.208 0.000 0.822 42 A HN 0.385 nan 8.150 nan 0.000 0.443 43 E N -0.348 119.762 120.200 -0.151 0.000 2.110 43 E HA -0.146 4.203 4.350 -0.003 0.000 0.193 43 E C 1.868 178.465 176.600 -0.006 0.000 0.988 43 E CA 1.161 57.536 56.400 -0.042 0.000 0.804 43 E CB -0.295 29.407 29.700 0.003 0.000 0.745 43 E HN 0.707 nan 8.360 nan 0.000 0.458 44 I N 0.906 121.461 120.570 -0.025 0.000 2.179 44 I HA -0.299 3.869 4.170 -0.003 0.000 0.242 44 I C 2.345 178.490 176.117 0.047 0.000 1.088 44 I CA 1.058 62.360 61.300 0.003 0.000 1.357 44 I CB -0.226 37.756 38.000 -0.030 0.000 1.051 44 I HN 0.120 nan 8.210 nan 0.000 0.409 45 L N -0.232 120.999 121.223 0.013 0.000 2.012 45 L HA -0.276 4.062 4.340 -0.003 0.000 0.210 45 L C 2.586 179.571 176.870 0.192 0.000 1.073 45 L CA 1.737 56.641 54.840 0.107 0.000 0.748 45 L CB -0.900 41.199 42.059 0.067 0.000 0.891 45 L HN 0.344 nan 8.230 nan 0.000 0.431 46 H N -1.377 117.736 119.070 0.071 0.000 2.357 46 H HA -0.211 4.342 4.556 -0.004 0.000 0.301 46 H C 2.334 177.651 175.328 -0.019 0.000 1.082 46 H CA 1.146 57.202 56.048 0.013 0.000 1.342 46 H CB 0.174 29.946 29.762 0.015 0.000 1.389 46 H HN 0.381 nan 8.280 nan 0.000 0.511 47 Q N 0.449 120.338 119.800 0.149 0.000 2.084 47 Q HA -0.194 4.144 4.340 -0.003 0.000 0.202 47 Q C 2.032 178.085 176.000 0.088 0.000 0.978 47 Q CA 1.498 57.355 55.803 0.089 0.000 0.844 47 Q CB -0.113 28.675 28.738 0.084 0.000 0.898 47 Q HN 0.390 nan 8.270 nan 0.000 0.426 48 F N 1.708 121.634 119.950 -0.041 0.000 2.102 48 F HA -0.194 4.330 4.527 -0.005 0.000 0.298 48 F C 2.152 177.855 175.800 -0.162 0.000 1.105 48 F CA 2.141 60.111 58.000 -0.050 0.000 1.239 48 F CB -0.530 38.471 39.000 0.003 0.000 0.991 48 F HN 0.232 nan 8.300 nan 0.000 0.474 49 E N -0.002 119.958 120.200 -0.400 0.000 2.049 49 E HA -0.281 4.067 4.350 -0.003 0.000 0.198 49 E C 1.900 178.173 176.600 -0.544 0.000 1.007 49 E CA 1.967 57.767 56.400 -1.000 0.000 0.809 49 E CB -0.288 28.873 29.700 -0.899 0.000 0.749 49 E HN 0.392 nan 8.360 nan 0.000 0.450 50 D N -0.114 120.121 120.400 -0.274 0.000 2.123 50 D HA -0.163 4.475 4.640 -0.003 0.000 0.196 50 D C 2.060 178.276 176.300 -0.139 0.000 0.992 50 D CA 0.881 54.782 54.000 -0.165 0.000 0.833 50 D CB -0.175 40.575 40.800 -0.084 0.000 0.954 50 D HN 0.127 nan 8.370 nan 0.000 0.455 51 R N 0.218 120.636 120.500 -0.137 0.000 2.090 51 R HA 0.009 4.347 4.340 -0.003 0.000 0.228 51 R C 2.238 178.478 176.300 -0.100 0.000 1.110 51 R CA 0.251 56.297 56.100 -0.090 0.000 0.973 51 R CB -0.498 29.775 30.300 -0.045 0.000 0.869 51 R HN 0.276 nan 8.270 nan 0.000 0.440 52 I N 1.049 121.481 120.570 -0.230 0.000 2.252 52 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 52 I C 2.380 178.481 176.117 -0.028 0.000 1.102 52 I CA 1.038 62.258 61.300 -0.134 0.000 1.385 52 I CB -0.917 36.886 38.000 -0.328 0.000 1.064 52 I HN 0.082 nan 8.210 nan 0.000 0.414 53 L N 0.304 121.460 121.223 -0.111 0.000 2.083 53 L HA -0.230 4.108 4.340 -0.003 0.000 0.209 53 L C 2.136 179.000 176.870 -0.011 0.000 1.083 53 L CA 1.267 56.072 54.840 -0.059 0.000 0.752 53 L CB -0.644 41.358 42.059 -0.095 0.000 0.899 53 L HN 0.207 nan 8.230 nan 0.000 0.433 54 D N -0.923 119.474 120.400 -0.004 0.000 2.178 54 D HA -0.216 4.422 4.640 -0.003 0.000 0.202 54 D C 1.920 178.278 176.300 0.096 0.000 0.974 54 D CA 0.915 54.931 54.000 0.026 0.000 0.841 54 D CB -0.187 40.618 40.800 0.009 0.000 0.953 54 D HN 0.259 nan 8.370 nan 0.000 0.478 55 Y N 1.123 121.399 120.300 -0.040 0.000 2.465 55 Y HA -0.029 4.519 4.550 -0.003 0.000 0.289 55 Y C 1.623 177.517 175.900 -0.010 0.000 1.150 55 Y CA 1.166 59.254 58.100 -0.019 0.000 1.293 55 Y CB -0.333 38.113 38.460 -0.023 0.000 0.977 55 Y HN 0.125 nan 8.280 nan 0.000 0.556 56 G N -0.705 108.115 108.800 0.032 0.000 2.132 56 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.234 56 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.234 56 G C 0.330 175.154 174.900 -0.127 0.000 0.989 56 G CA 0.283 45.349 45.100 -0.058 0.000 0.676 56 G HN 0.814 nan 8.290 nan 0.000 0.522 57 A N -0.358 122.384 122.820 -0.131 0.000 2.264 57 A HA 0.974 5.293 4.320 -0.003 0.000 0.304 57 A C 0.793 178.364 177.584 -0.021 0.000 1.100 57 A CA 0.652 52.618 52.037 -0.118 0.000 0.839 57 A CB 0.937 19.863 19.000 -0.124 0.000 1.121 57 A HN 2.040 nan 8.150 nan 0.000 0.496 58 A N -0.239 122.587 122.820 0.009 0.000 2.322 58 A HA 0.598 4.917 4.320 -0.003 0.000 0.269 58 A C -0.840 176.804 177.584 0.100 0.000 1.094 58 A CA -0.092 51.975 52.037 0.050 0.000 0.807 58 A CB 0.176 19.203 19.000 0.046 0.000 1.047 58 A HN 1.315 nan 8.150 nan 0.000 0.487 59 Y N 0.098 120.378 120.300 -0.034 0.000 2.470 59 Y HA 0.582 5.131 4.550 -0.001 0.000 0.341 59 Y C -0.295 175.603 175.900 -0.004 0.000 1.021 59 Y CA -0.063 58.013 58.100 -0.039 0.000 1.025 59 Y CB 2.193 40.608 38.460 -0.075 0.000 1.266 59 Y HN 0.834 nan 8.280 nan 0.000 0.448 60 T N 4.808 119.108 114.554 -0.423 0.000 2.923 60 T HA 0.307 4.655 4.350 -0.003 0.000 0.311 60 T C -2.332 172.155 174.700 -0.354 0.000 1.183 60 T CA -0.513 61.456 62.100 -0.217 0.000 1.020 60 T CB 0.800 69.615 68.868 -0.089 0.000 1.165 60 T HN 0.846 nan 8.240 nan 0.000 0.482 61 H N 2.943 121.896 119.070 -0.196 0.000 2.539 61 H HA 0.706 5.262 4.556 0.001 0.000 0.332 61 H C -0.458 174.824 175.328 -0.076 0.000 1.031 61 H CA -0.826 55.144 56.048 -0.130 0.000 1.206 61 H CB 1.066 30.853 29.762 0.041 0.000 1.446 61 H HN 0.573 nan 8.280 nan 0.000 0.496 62 V N 2.073 122.080 119.914 0.155 0.000 3.141 62 V HA 0.576 4.694 4.120 -0.003 0.000 0.312 62 V C 0.109 176.204 176.094 0.002 0.000 1.157 62 V CA -0.806 61.496 62.300 0.003 0.000 1.041 62 V CB 1.447 33.242 31.823 -0.047 0.000 1.071 62 V HN 0.836 nan 8.190 nan 0.000 0.441 63 S N 1.325 116.997 115.700 -0.047 0.000 2.614 63 S HA 0.607 5.076 4.470 -0.003 0.000 0.265 63 S C 1.426 175.997 174.600 -0.049 0.000 1.303 63 S CA 0.077 58.254 58.200 -0.040 0.000 1.000 63 S CB 1.151 64.325 63.200 -0.042 0.000 0.935 63 S HN 2.007 nan 8.310 nan 0.000 0.551 64 A N 1.783 124.581 122.820 -0.038 0.000 1.917 64 A HA 0.033 4.352 4.320 -0.003 0.000 0.219 64 A C 2.414 179.971 177.584 -0.045 0.000 1.182 64 A CA 2.084 54.092 52.037 -0.048 0.000 0.633 64 A CB -1.753 17.245 19.000 -0.004 0.000 0.819 64 A HN 1.413 nan 8.150 nan 0.000 0.448 65 A N -0.431 122.374 122.820 -0.026 0.000 1.933 65 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 65 A C 1.865 179.431 177.584 -0.030 0.000 1.175 65 A CA 1.659 53.686 52.037 -0.017 0.000 0.628 65 A CB -0.451 18.542 19.000 -0.011 0.000 0.814 65 A HN 0.660 nan 8.150 nan 0.000 0.444 66 E N -0.856 119.317 120.200 -0.045 0.000 2.371 66 E HA -0.024 4.324 4.350 -0.003 0.000 0.194 66 E C 1.726 178.279 176.600 -0.078 0.000 1.012 66 E CA 0.312 56.681 56.400 -0.051 0.000 0.860 66 E CB -0.104 29.567 29.700 -0.049 0.000 0.811 66 E HN 0.514 nan 8.360 nan 0.000 0.502 67 L N 2.152 123.302 121.223 -0.122 0.000 1.989 67 L HA -0.138 4.201 4.340 -0.003 0.000 0.211 67 L C -0.970 175.801 176.870 -0.165 0.000 1.071 67 L CA 2.173 56.885 54.840 -0.213 0.000 0.749 67 L CB -1.018 40.805 42.059 -0.393 0.000 0.890 67 L HN 0.034 nan 8.230 nan 0.000 0.431 68 P HA -0.134 nan 4.420 nan 0.000 0.216 68 P C 1.701 178.991 177.300 -0.017 0.000 1.153 68 P CA 2.086 65.175 63.100 -0.018 0.000 0.858 68 P CB -0.527 31.194 31.700 0.034 0.000 0.789 69 G N 0.324 109.111 108.800 -0.022 0.000 2.418 69 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.217 69 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.217 69 G C 1.801 176.688 174.900 -0.022 0.000 1.158 69 G CA 1.150 46.242 45.100 -0.015 0.000 0.771 69 G HN 0.369 nan 8.290 nan 0.000 0.545 70 A N 0.755 123.547 122.820 -0.046 0.000 1.902 70 A HA 0.018 4.336 4.320 -0.003 0.000 0.217 70 A C 2.410 179.970 177.584 -0.041 0.000 1.181 70 A CA 1.382 53.388 52.037 -0.051 0.000 0.623 70 A CB -0.353 18.594 19.000 -0.088 0.000 0.818 70 A HN 0.391 nan 8.150 nan 0.000 0.443 71 I N -0.350 120.187 120.570 -0.055 0.000 2.202 71 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 71 I C 2.993 179.115 176.117 0.008 0.000 1.091 71 I CA 1.008 62.288 61.300 -0.033 0.000 1.368 71 I CB -0.408 37.576 38.000 -0.026 0.000 1.058 71 I HN 0.349 nan 8.210 nan 0.000 0.410 72 A N 0.785 123.614 122.820 0.014 0.000 1.908 72 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 72 A C 2.395 180.001 177.584 0.037 0.000 1.181 72 A CA 2.106 54.161 52.037 0.029 0.000 0.627 72 A CB -0.588 18.426 19.000 0.024 0.000 0.818 72 A HN 0.369 nan 8.150 nan 0.000 0.445 73 K N -0.435 119.981 120.400 0.027 0.000 2.057 73 K HA -0.073 4.245 4.320 -0.003 0.000 0.207 73 K C 2.155 178.790 176.600 0.059 0.000 1.049 73 K CA 1.185 57.491 56.287 0.031 0.000 0.931 73 K CB -0.336 32.173 32.500 0.015 0.000 0.714 73 K HN 0.369 nan 8.250 nan 0.000 0.440 74 A N 1.204 124.070 122.820 0.077 0.000 1.933 74 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 74 A C 2.070 179.820 177.584 0.276 0.000 1.175 74 A CA 1.285 53.423 52.037 0.167 0.000 0.628 74 A CB -0.555 18.538 19.000 0.155 0.000 0.814 74 A HN 0.330 nan 8.150 nan 0.000 0.444 75 L N -1.455 119.888 121.223 0.200 0.000 2.141 75 L HA 0.064 4.402 4.340 -0.003 0.000 0.209 75 L C 2.066 179.027 176.870 0.152 0.000 1.094 75 L CA 0.592 55.566 54.840 0.223 0.000 0.763 75 L CB -0.979 41.154 42.059 0.123 0.000 0.908 75 L HN 0.669 nan 8.230 nan 0.000 0.437 76 G N 0.923 109.780 108.800 0.095 0.000 2.622 76 G HA2 -0.479 3.479 3.960 -0.003 0.000 0.307 76 G HA3 -0.479 3.479 3.960 -0.003 0.000 0.307 76 G C 0.566 175.495 174.900 0.049 0.000 1.226 76 G CA 0.689 45.822 45.100 0.056 0.000 0.997 76 G HN 0.390 nan 8.290 nan 0.000 0.551 77 N N 0.150 118.873 118.700 0.038 0.000 2.280 77 N HA 0.583 5.321 4.740 -0.003 0.000 0.192 77 N C 0.756 176.290 175.510 0.040 0.000 1.109 77 N CA 1.258 54.327 53.050 0.033 0.000 0.855 77 N CB 0.932 39.431 38.487 0.020 0.000 0.974 77 N HN 1.783 nan 8.380 nan 0.000 0.482 78 A N 0.785 123.640 122.820 0.057 0.000 2.736 78 A HA 0.522 4.840 4.320 -0.003 0.000 0.335 78 A C 0.774 178.412 177.584 0.090 0.000 1.446 78 A CA -0.794 51.285 52.037 0.070 0.000 1.028 78 A CB -0.083 18.965 19.000 0.080 0.000 1.154 78 A HN 0.437 nan 8.150 nan 0.000 0.507 79 R N 0.763 121.303 120.500 0.067 0.000 2.432 79 R HA 0.123 4.461 4.340 -0.003 0.000 0.260 79 R C 0.711 177.043 176.300 0.053 0.000 0.935 79 R CA -0.167 55.970 56.100 0.061 0.000 1.080 79 R CB 0.398 30.726 30.300 0.047 0.000 1.155 79 R HN 0.616 nan 8.270 nan 0.000 0.531 80 R N 1.928 122.461 120.500 0.055 0.000 2.429 80 R HA 0.143 4.481 4.340 -0.003 0.000 0.302 80 R C -1.082 175.245 176.300 0.045 0.000 1.268 80 R CA 0.060 56.187 56.100 0.045 0.000 1.090 80 R CB 0.546 30.872 30.300 0.043 0.000 1.102 80 R HN -0.100 nan 8.270 nan 0.000 0.522 81 V N 6.898 126.832 119.914 0.034 0.000 2.448 81 V HA 0.388 4.506 4.120 -0.003 0.000 0.295 81 V C -0.186 175.919 176.094 0.018 0.000 1.025 81 V CA -0.914 61.400 62.300 0.022 0.000 0.859 81 V CB 1.610 33.443 31.823 0.017 0.000 0.988 81 V HN 0.624 nan 8.190 nan 0.000 0.431 82 I N 6.936 127.513 120.570 0.012 0.000 2.471 82 I HA 0.294 4.462 4.170 -0.003 0.000 0.286 82 I C -0.374 175.750 176.117 0.011 0.000 1.079 82 I CA 0.010 61.317 61.300 0.010 0.000 1.398 82 I CB 1.337 39.341 38.000 0.007 0.000 1.403 82 I HN 0.317 nan 8.210 nan 0.000 0.530 83 V N 8.630 128.550 119.914 0.009 0.000 2.349 83 V HA 0.292 4.410 4.120 -0.003 0.000 0.284 83 V C -2.187 173.903 176.094 -0.007 0.000 1.014 83 V CA -1.818 60.486 62.300 0.008 0.000 0.826 83 V CB 1.226 33.054 31.823 0.007 0.000 1.009 83 V HN 0.570 nan 8.190 nan 0.000 0.431 84 P HA 0.076 nan 4.420 nan 0.000 0.266 84 P C 0.891 178.163 177.300 -0.046 0.000 1.193 84 P CA 0.181 63.271 63.100 -0.017 0.000 0.770 84 P CB 0.860 32.555 31.700 -0.008 0.000 0.836 85 A N 3.423 126.218 122.820 -0.041 0.000 1.978 85 A HA -0.111 4.207 4.320 -0.003 0.000 0.220 85 A C 2.072 179.605 177.584 -0.086 0.000 1.170 85 A CA 2.096 54.101 52.037 -0.054 0.000 0.636 85 A CB -1.519 17.458 19.000 -0.038 0.000 0.810 85 A HN 0.657 nan 8.150 nan 0.000 0.448 86 G N -1.273 107.468 108.800 -0.098 0.000 2.985 86 G HA2 0.301 4.259 3.960 -0.003 0.000 0.209 86 G HA3 0.301 4.259 3.960 -0.003 0.000 0.209 86 G C 0.444 175.196 174.900 -0.247 0.000 1.165 86 G CA -0.302 44.714 45.100 -0.140 0.000 0.776 86 G HN 0.305 nan 8.290 nan 0.000 0.541 87 I N 2.005 122.412 120.570 -0.272 0.000 2.598 87 I HA 0.133 4.301 4.170 -0.003 0.000 0.284 87 I C -1.986 173.790 176.117 -0.569 0.000 1.140 87 I CA -2.416 58.585 61.300 -0.498 0.000 1.420 87 I CB 0.745 38.573 38.000 -0.287 0.000 1.387 87 I HN -0.063 nan 8.210 nan 0.000 0.553 88 P HA 0.057 nan 4.420 nan 0.000 0.264 88 P C 0.623 177.688 177.300 -0.392 0.000 1.193 88 P CA -0.064 62.662 63.100 -0.624 0.000 0.763 88 P CB 0.662 31.932 31.700 -0.716 0.000 0.810 89 A N 6.623 129.334 122.820 -0.182 0.000 1.940 89 A HA -0.185 4.134 4.320 -0.003 0.000 0.221 89 A C -0.373 177.221 177.584 0.016 0.000 1.190 89 A CA 1.953 53.951 52.037 -0.066 0.000 0.647 89 A CB -2.479 16.496 19.000 -0.041 0.000 0.821 89 A HN 0.486 nan 8.150 nan 0.000 0.457 90 P HA -0.141 nan 4.420 nan 0.000 0.223 90 P C 0.552 178.032 177.300 0.300 0.000 1.144 90 P CA 0.944 64.139 63.100 0.158 0.000 0.783 90 P CB -0.162 31.642 31.700 0.174 0.000 0.771 91 W N -0.662 120.635 121.300 -0.006 0.000 2.595 91 W HA 0.115 4.773 4.660 -0.003 0.000 0.257 91 W C 0.758 177.273 176.519 -0.007 0.000 1.267 91 W CA 0.132 57.473 57.345 -0.007 0.000 1.300 91 W CB -1.109 28.344 29.460 -0.011 0.000 1.120 91 W HN -0.064 nan 8.180 nan 0.000 0.618 92 L N 0.852 122.203 121.223 0.214 0.000 2.344 92 L HA 0.592 4.931 4.340 -0.003 0.000 0.272 92 L C 0.589 177.509 176.870 0.084 0.000 1.035 92 L CA -0.466 54.449 54.840 0.124 0.000 0.807 92 L CB 1.210 43.316 42.059 0.077 0.000 1.237 92 L HN -0.276 nan 8.230 nan 0.000 0.442 93 T N -1.770 112.822 114.554 0.063 0.000 2.909 93 T HA 0.483 4.831 4.350 -0.003 0.000 0.299 93 T C -0.365 174.356 174.700 0.036 0.000 1.073 93 T CA -0.750 61.378 62.100 0.046 0.000 0.999 93 T CB 1.750 70.643 68.868 0.042 0.000 1.098 93 T HN 0.148 nan 8.240 nan 0.000 0.477 94 V N 2.400 122.331 119.914 0.029 0.000 2.694 94 V HA 0.408 4.526 4.120 -0.003 0.000 0.306 94 V C 1.764 177.872 176.094 0.024 0.000 1.054 94 V CA 1.998 64.312 62.300 0.023 0.000 1.161 94 V CB 0.248 32.083 31.823 0.019 0.000 0.916 94 V HN 1.544 nan 8.190 nan 0.000 0.490 95 G N 3.982 112.795 108.800 0.023 0.000 2.279 95 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.223 95 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.223 95 G C 0.260 175.177 174.900 0.028 0.000 1.015 95 G CA 0.057 45.171 45.100 0.024 0.000 0.621 95 G HN 0.547 nan 8.290 nan 0.000 0.506 96 M N 2.049 121.668 119.600 0.031 0.000 2.252 96 M HA 0.234 4.713 4.480 -0.003 0.000 0.348 96 M C -0.636 175.681 176.300 0.028 0.000 1.334 96 M CA 0.393 55.713 55.300 0.033 0.000 1.071 96 M CB 0.311 32.934 32.600 0.037 0.000 1.763 96 M HN 0.038 nan 8.290 nan 0.000 0.452 97 D N 3.806 124.224 120.400 0.029 0.000 2.494 97 D HA 0.209 4.848 4.640 -0.003 0.000 0.217 97 D C -0.544 175.770 176.300 0.024 0.000 1.153 97 D CA -0.069 53.946 54.000 0.025 0.000 0.954 97 D CB 0.312 41.127 40.800 0.026 0.000 1.034 97 D HN 0.196 nan 8.370 nan 0.000 0.518 98 V N 3.290 123.216 119.914 0.020 0.000 2.470 98 V HA 0.105 4.223 4.120 -0.003 0.000 0.276 98 V C 0.656 176.758 176.094 0.013 0.000 1.040 98 V CA -0.298 62.012 62.300 0.017 0.000 1.008 98 V CB 0.477 32.308 31.823 0.015 0.000 0.990 98 V HN 0.294 nan 8.190 nan 0.000 0.477 99 L N 6.831 128.062 121.223 0.013 0.000 2.295 99 L HA 0.628 4.966 4.340 -0.003 0.000 0.285 99 L C 0.238 177.110 176.870 0.005 0.000 1.035 99 L CA -0.623 54.223 54.840 0.009 0.000 0.806 99 L CB 1.204 43.270 42.059 0.012 0.000 1.214 99 L HN 0.505 nan 8.230 nan 0.000 0.426 100 R N 0.970 121.471 120.500 0.001 0.000 2.668 100 R HA 0.227 4.566 4.340 -0.003 0.000 0.279 100 R C -0.436 175.861 176.300 -0.003 0.000 0.976 100 R CA -0.749 55.349 56.100 -0.003 0.000 0.978 100 R CB 1.491 31.787 30.300 -0.007 0.000 1.133 100 R HN 0.476 nan 8.270 nan 0.000 0.484 101 D N 0.827 121.224 120.400 -0.005 0.000 2.427 101 D HA 0.082 4.720 4.640 -0.003 0.000 0.224 101 D C -0.909 175.386 176.300 -0.008 0.000 1.157 101 D CA 0.093 54.091 54.000 -0.005 0.000 0.828 101 D CB 0.411 41.210 40.800 -0.001 0.000 0.974 101 D HN 0.314 nan 8.370 nan 0.000 0.498 102 E N 1.222 121.417 120.200 -0.009 0.000 2.235 102 E HA 0.329 4.677 4.350 -0.003 0.000 0.252 102 E C -2.056 174.538 176.600 -0.011 0.000 0.886 102 E CA -1.593 54.800 56.400 -0.011 0.000 0.767 102 E CB 1.413 31.107 29.700 -0.012 0.000 1.205 102 E HN 0.136 nan 8.360 nan 0.000 0.421 103 P HA 0.282 nan 4.420 nan 0.000 0.273 103 P C -2.589 174.701 177.300 -0.017 0.000 1.250 103 P CA -1.603 61.489 63.100 -0.015 0.000 0.793 103 P CB -0.124 31.567 31.700 -0.016 0.000 1.011 104 P HA 0.114 nan 4.420 nan 0.000 0.268 104 P C -0.187 177.096 177.300 -0.028 0.000 1.204 104 P CA 0.220 63.307 63.100 -0.022 0.000 0.768 104 P CB 0.203 31.886 31.700 -0.028 0.000 0.842 105 L N 2.155 123.368 121.223 -0.018 0.000 2.453 105 L HA 0.104 4.443 4.340 -0.003 0.000 0.272 105 L C 1.278 178.127 176.870 -0.036 0.000 1.182 105 L CA -0.092 54.738 54.840 -0.016 0.000 0.858 105 L CB 0.066 42.127 42.059 0.002 0.000 1.120 105 L HN 0.468 nan 8.230 nan 0.000 0.474 106 S N 0.626 116.297 115.700 -0.050 0.000 2.589 106 S HA 0.033 4.502 4.470 -0.003 0.000 0.265 106 S C 1.089 175.670 174.600 -0.032 0.000 1.342 106 S CA -0.295 57.843 58.200 -0.103 0.000 1.005 106 S CB 0.355 63.508 63.200 -0.079 0.000 0.909 106 S HN 0.668 nan 8.310 nan 0.000 0.555 107 H N 1.054 120.123 119.070 -0.003 0.000 2.353 107 H HA -0.114 4.441 4.556 -0.003 0.000 0.298 107 H C 2.393 177.722 175.328 0.001 0.000 1.103 107 H CA 1.412 57.459 56.048 -0.002 0.000 1.293 107 H CB -0.364 29.396 29.762 -0.003 0.000 1.372 107 H HN 0.770 nan 8.280 nan 0.000 0.501 108 A N 1.086 123.975 122.820 0.115 0.000 1.898 108 A HA -0.194 4.125 4.320 -0.003 0.000 0.216 108 A C 2.110 179.721 177.584 0.046 0.000 1.181 108 A CA 1.670 53.747 52.037 0.066 0.000 0.620 108 A CB -0.302 18.724 19.000 0.042 0.000 0.819 108 A HN 0.445 nan 8.150 nan 0.000 0.442 109 E N -0.144 120.076 120.200 0.034 0.000 2.077 109 E HA -0.153 4.196 4.350 -0.003 0.000 0.193 109 E C 1.931 178.552 176.600 0.035 0.000 0.989 109 E CA 1.235 57.650 56.400 0.026 0.000 0.800 109 E CB -0.283 29.424 29.700 0.012 0.000 0.746 109 E HN 0.625 nan 8.360 nan 0.000 0.452 110 L N 0.632 121.884 121.223 0.048 0.000 2.083 110 L HA -0.196 4.143 4.340 -0.003 0.000 0.209 110 L C 2.249 179.148 176.870 0.049 0.000 1.083 110 L CA 1.205 56.075 54.840 0.050 0.000 0.752 110 L CB -0.264 41.835 42.059 0.067 0.000 0.899 110 L HN 0.129 nan 8.230 nan 0.000 0.433 111 D N 0.011 120.443 120.400 0.054 0.000 2.178 111 D HA -0.148 4.491 4.640 -0.003 0.000 0.202 111 D C 2.255 178.580 176.300 0.041 0.000 0.974 111 D CA 1.067 55.094 54.000 0.044 0.000 0.841 111 D CB 0.197 41.022 40.800 0.041 0.000 0.953 111 D HN 0.086 nan 8.370 nan 0.000 0.478 112 R N -0.117 120.407 120.500 0.039 0.000 2.240 112 R HA 0.322 4.660 4.340 -0.003 0.000 0.203 112 R C 0.766 177.090 176.300 0.041 0.000 1.011 112 R CA 0.274 56.396 56.100 0.036 0.000 1.007 112 R CB 0.155 30.473 30.300 0.030 0.000 0.911 112 R HN 0.049 nan 8.270 nan 0.000 0.468 113 A N 1.229 124.075 122.820 0.043 0.000 2.466 113 A HA -0.028 4.291 4.320 -0.003 0.000 0.238 113 A C 0.252 177.877 177.584 0.068 0.000 1.074 113 A CA -0.110 51.955 52.037 0.048 0.000 0.774 113 A CB 0.308 19.332 19.000 0.041 0.000 1.015 113 A HN 0.095 nan 8.150 nan 0.000 0.498 114 D N 0.176 120.625 120.400 0.081 0.000 2.213 114 D HA 0.308 4.946 4.640 -0.003 0.000 0.205 114 D C 0.689 177.102 176.300 0.188 0.000 0.961 114 D CA 1.875 55.951 54.000 0.126 0.000 0.853 114 D CB 0.172 41.047 40.800 0.126 0.000 0.967 114 D HN 0.773 nan 8.370 nan 0.000 0.496 115 A N -0.405 122.479 122.820 0.107 0.000 2.610 115 A HA 0.551 4.869 4.320 -0.003 0.000 0.291 115 A C -1.666 175.903 177.584 -0.025 0.000 1.086 115 A CA -0.561 51.488 52.037 0.020 0.000 0.677 115 A CB 1.760 20.680 19.000 -0.133 0.000 1.278 115 A HN -0.072 nan 8.150 nan 0.000 0.414 116 V N 0.863 120.738 119.914 -0.065 0.000 2.680 116 V HA 0.793 4.912 4.120 -0.003 0.000 0.309 116 V C -1.550 174.539 176.094 -0.008 0.000 1.052 116 V CA -0.706 61.574 62.300 -0.034 0.000 0.908 116 V CB 1.537 33.327 31.823 -0.054 0.000 1.001 116 V HN 1.292 nan 8.190 nan 0.000 0.431 117 L N 6.562 127.803 121.223 0.030 0.000 2.325 117 L HA 0.928 5.266 4.340 -0.003 0.000 0.281 117 L C -0.140 176.814 176.870 0.141 0.000 1.004 117 L CA 0.599 55.488 54.840 0.080 0.000 0.823 117 L CB 1.770 43.877 42.059 0.081 0.000 1.236 117 L HN 0.982 nan 8.230 nan 0.000 0.415 118 T N 1.249 115.932 114.554 0.214 0.000 2.864 118 T HA 0.848 5.196 4.350 -0.003 0.000 0.299 118 T C 0.168 175.017 174.700 0.248 0.000 1.166 118 T CA -0.216 62.014 62.100 0.217 0.000 1.007 118 T CB 1.266 70.282 68.868 0.245 0.000 1.219 118 T HN 0.785 nan 8.240 nan 0.000 0.506 119 G N -0.517 108.411 108.800 0.214 0.000 2.531 119 G HA2 0.621 4.580 3.960 -0.003 0.000 0.253 119 G HA3 0.621 4.580 3.960 -0.003 0.000 0.253 119 G C 0.159 175.120 174.900 0.102 0.000 1.439 119 G CA -0.179 45.041 45.100 0.200 0.000 1.056 119 G HN 1.718 nan 8.290 nan 0.000 0.555 120 C N -4.584 114.746 119.300 0.050 0.000 3.336 120 C HA 0.837 5.295 4.460 -0.003 0.000 0.339 120 C C 1.369 176.331 174.990 -0.046 0.000 1.468 120 C CA 0.106 59.117 59.018 -0.012 0.000 1.287 120 C CB 1.307 29.037 27.740 -0.016 0.000 1.682 120 C HN 1.104 nan 8.230 nan 0.000 0.451 121 A N 0.005 122.771 122.820 -0.090 0.000 1.887 121 A HA 0.591 4.909 4.320 -0.003 0.000 0.212 121 A C 0.777 178.292 177.584 -0.114 0.000 1.198 121 A CA 1.413 53.392 52.037 -0.097 0.000 0.628 121 A CB -0.279 18.654 19.000 -0.113 0.000 0.847 121 A HN 2.072 nan 8.150 nan 0.000 0.449 122 V N -2.396 117.423 119.914 -0.158 0.000 3.225 122 V HA 0.618 4.736 4.120 -0.003 0.000 0.293 122 V C -1.688 174.269 176.094 -0.227 0.000 1.405 122 V CA -0.215 61.971 62.300 -0.190 0.000 1.038 122 V CB 1.882 33.585 31.823 -0.200 0.000 1.123 122 V HN 0.982 nan 8.190 nan 0.000 0.447 123 A N 4.817 127.475 122.820 -0.271 0.000 2.454 123 A HA 0.957 5.275 4.320 -0.003 0.000 0.302 123 A C -1.328 176.063 177.584 -0.322 0.000 1.079 123 A CA -0.625 51.228 52.037 -0.306 0.000 0.731 123 A CB 1.647 20.328 19.000 -0.532 0.000 1.299 123 A HN 0.836 nan 8.150 nan 0.000 0.413 124 I N 1.870 122.330 120.570 -0.185 0.000 2.389 124 I HA 0.217 4.385 4.170 -0.003 0.000 0.288 124 I C 1.471 177.614 176.117 0.043 0.000 0.999 124 I CA -0.276 60.964 61.300 -0.102 0.000 1.129 124 I CB 2.217 40.178 38.000 -0.065 0.000 1.288 124 I HN 0.844 nan 8.210 nan 0.000 0.444 125 S N 3.393 119.104 115.700 0.018 0.000 2.368 125 S HA -0.126 4.343 4.470 -0.003 0.000 0.224 125 S C 1.380 176.067 174.600 0.145 0.000 1.029 125 S CA 0.988 59.289 58.200 0.168 0.000 0.988 125 S CB -0.197 63.056 63.200 0.087 0.000 0.838 125 S HN 0.702 nan 8.310 nan 0.000 0.462 126 E N 0.956 121.202 120.200 0.077 0.000 2.153 126 E HA -0.093 4.255 4.350 -0.003 0.000 0.194 126 E C 1.680 178.314 176.600 0.057 0.000 0.988 126 E CA 1.588 58.023 56.400 0.058 0.000 0.811 126 E CB -0.168 29.557 29.700 0.042 0.000 0.746 126 E HN 0.928 nan 8.360 nan 0.000 0.466 127 T N -3.995 110.602 114.554 0.071 0.000 3.040 127 T HA 0.311 4.660 4.350 -0.003 0.000 0.266 127 T C 1.196 175.919 174.700 0.039 0.000 1.005 127 T CA 0.152 62.283 62.100 0.051 0.000 0.906 127 T CB 0.943 69.852 68.868 0.068 0.000 1.082 127 T HN 0.171 nan 8.240 nan 0.000 0.531 128 G N 1.798 110.664 108.800 0.110 0.000 2.323 128 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.292 128 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.292 128 G C -0.037 174.926 174.900 0.105 0.000 1.040 128 G CA 0.312 45.477 45.100 0.108 0.000 0.942 128 G HN 0.667 nan 8.290 nan 0.000 0.506 129 T N 0.205 114.856 114.554 0.163 0.000 2.829 129 T HA 0.634 4.982 4.350 -0.003 0.000 0.282 129 T C 0.553 175.314 174.700 0.102 0.000 0.990 129 T CA -0.188 61.964 62.100 0.087 0.000 1.028 129 T CB 1.610 70.502 68.868 0.040 0.000 0.951 129 T HN 0.314 nan 8.240 nan 0.000 0.460 130 I N 3.521 124.140 120.570 0.081 0.000 2.406 130 I HA 0.450 4.619 4.170 -0.003 0.000 0.290 130 I C -0.429 175.640 176.117 -0.080 0.000 0.999 130 I CA -0.754 60.568 61.300 0.037 0.000 1.124 130 I CB 1.522 39.601 38.000 0.132 0.000 1.289 130 I HN 0.445 nan 8.210 nan 0.000 0.441 131 I N 6.909 127.339 120.570 -0.233 0.000 2.354 131 I HA 0.375 4.544 4.170 -0.003 0.000 0.292 131 I C -0.443 175.560 176.117 -0.191 0.000 0.989 131 I CA -0.546 60.551 61.300 -0.339 0.000 1.188 131 I CB 1.200 38.802 38.000 -0.662 0.000 1.342 131 I HN 0.281 nan 8.210 nan 0.000 0.457 132 L N 5.713 126.846 121.223 -0.149 0.000 2.309 132 L HA 0.366 4.704 4.340 -0.003 0.000 0.282 132 L C 0.166 176.857 176.870 -0.298 0.000 1.036 132 L CA -0.495 54.183 54.840 -0.271 0.000 0.806 132 L CB 1.411 43.203 42.059 -0.444 0.000 1.220 132 L HN 0.653 nan 8.230 nan 0.000 0.429 133 D N 0.169 120.411 120.400 -0.262 0.000 2.469 133 D HA -0.020 4.619 4.640 -0.003 0.000 0.215 133 D C 0.561 176.854 176.300 -0.011 0.000 1.154 133 D CA -0.359 53.592 54.000 -0.080 0.000 0.832 133 D CB 0.090 40.882 40.800 -0.013 0.000 1.008 133 D HN 0.584 nan 8.370 nan 0.000 0.506 134 H N -0.215 118.874 119.070 0.031 0.000 2.903 134 H HA -0.142 4.413 4.556 -0.002 0.000 0.285 134 H C 0.161 175.497 175.328 0.013 0.000 1.231 134 H CA 0.829 56.891 56.048 0.024 0.000 1.135 134 H CB -1.797 27.983 29.762 0.029 0.000 1.328 134 H HN 0.383 nan 8.280 nan 0.000 0.388 135 R N -0.246 120.279 120.500 0.042 0.000 2.783 135 R HA 0.410 4.749 4.340 -0.003 0.000 0.276 135 R C 1.733 178.042 176.300 0.014 0.000 1.223 135 R CA 0.396 56.510 56.100 0.023 0.000 1.173 135 R CB 0.241 30.540 30.300 -0.002 0.000 1.157 135 R HN 0.209 nan 8.270 nan 0.000 0.600 136 A N 1.161 123.977 122.820 -0.007 0.000 1.972 136 A HA -0.169 4.149 4.320 -0.003 0.000 0.219 136 A C 1.279 178.842 177.584 -0.036 0.000 1.169 136 A CA 1.907 53.933 52.037 -0.019 0.000 0.635 136 A CB -0.520 18.459 19.000 -0.035 0.000 0.810 136 A HN 0.828 nan 8.150 nan 0.000 0.446 137 D N -1.254 119.116 120.400 -0.049 0.000 2.349 137 D HA -0.017 4.622 4.640 -0.003 0.000 0.224 137 D C 1.309 177.603 176.300 -0.010 0.000 1.029 137 D CA 0.649 54.607 54.000 -0.069 0.000 0.879 137 D CB -0.115 40.620 40.800 -0.107 0.000 0.906 137 D HN 0.610 nan 8.370 nan 0.000 0.528 138 Q N -0.493 119.312 119.800 0.008 0.000 2.404 138 Q HA 0.352 4.690 4.340 -0.003 0.000 0.262 138 Q C 0.854 176.901 176.000 0.077 0.000 0.846 138 Q CA 0.304 56.125 55.803 0.030 0.000 0.978 138 Q CB 1.434 30.150 28.738 -0.037 0.000 1.156 138 Q HN 0.301 nan 8.270 nan 0.000 0.548 139 G N 2.458 111.308 108.800 0.084 0.000 2.828 139 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.463 139 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.463 139 G C -0.510 174.487 174.900 0.162 0.000 1.394 139 G CA -0.271 44.884 45.100 0.091 0.000 0.862 139 G HN 0.344 nan 8.290 nan 0.000 0.540 140 R N 0.098 120.639 120.500 0.069 0.000 2.801 140 R HA 0.367 4.706 4.340 -0.003 0.000 0.273 140 R C 1.570 177.823 176.300 -0.077 0.000 1.080 140 R CA 0.253 56.347 56.100 -0.011 0.000 1.197 140 R CB 0.600 30.885 30.300 -0.025 0.000 1.109 140 R HN 0.640 nan 8.270 nan 0.000 0.535 141 R N 0.376 120.704 120.500 -0.287 0.000 2.105 141 R HA -0.178 4.161 4.340 -0.003 0.000 0.239 141 R C 2.207 178.456 176.300 -0.084 0.000 1.135 141 R CA 1.842 57.747 56.100 -0.326 0.000 0.967 141 R CB -0.609 29.488 30.300 -0.339 0.000 0.861 141 R HN 0.824 nan 8.270 nan 0.000 0.442 142 A N 1.309 124.102 122.820 -0.044 0.000 1.972 142 A HA -0.112 4.206 4.320 -0.003 0.000 0.219 142 A C 2.151 179.739 177.584 0.007 0.000 1.169 142 A CA 1.059 53.098 52.037 0.003 0.000 0.635 142 A CB -0.441 18.587 19.000 0.047 0.000 0.810 142 A HN 0.184 nan 8.150 nan 0.000 0.446 143 L N 0.164 121.389 121.223 0.003 0.000 2.201 143 L HA -0.115 4.223 4.340 -0.003 0.000 0.212 143 L C 2.245 179.083 176.870 -0.054 0.000 1.105 143 L CA 1.561 56.397 54.840 -0.007 0.000 0.775 143 L CB -0.376 41.684 42.059 0.003 0.000 0.913 143 L HN 0.567 nan 8.230 nan 0.000 0.440 144 S N -1.630 114.031 115.700 -0.066 0.000 2.554 144 S HA 0.094 4.562 4.470 -0.003 0.000 0.226 144 S C 1.285 175.846 174.600 -0.065 0.000 0.980 144 S CA -0.323 57.766 58.200 -0.185 0.000 0.939 144 S CB 0.457 63.500 63.200 -0.261 0.000 0.832 144 S HN 0.241 nan 8.310 nan 0.000 0.486 145 L N 0.667 121.883 121.223 -0.012 0.000 2.362 145 L HA 0.546 4.884 4.340 -0.003 0.000 0.204 145 L C 1.730 178.608 176.870 0.013 0.000 1.060 145 L CA 1.046 55.896 54.840 0.016 0.000 0.827 145 L CB -0.189 41.878 42.059 0.013 0.000 1.027 145 L HN 0.246 nan 8.230 nan 0.000 0.474 146 I N -0.084 120.489 120.570 0.005 0.000 2.494 146 I HA 0.046 4.215 4.170 -0.003 0.000 0.250 146 I C -1.261 174.871 176.117 0.025 0.000 1.112 146 I CA -0.232 61.073 61.300 0.008 0.000 1.438 146 I CB -1.061 36.947 38.000 0.014 0.000 1.111 146 I HN 0.189 nan 8.210 nan 0.000 0.431 147 P HA -0.031 nan 4.420 nan 0.000 0.270 147 P C -0.134 177.214 177.300 0.079 0.000 1.223 147 P CA 0.485 63.615 63.100 0.051 0.000 0.785 147 P CB 0.597 32.320 31.700 0.039 0.000 0.923 148 D N -0.284 120.183 120.400 0.111 0.000 2.350 148 D HA 0.065 4.703 4.640 -0.003 0.000 0.213 148 D C -0.707 175.730 176.300 0.228 0.000 1.031 148 D CA 0.366 54.444 54.000 0.130 0.000 0.861 148 D CB -0.078 40.779 40.800 0.094 0.000 0.926 148 D HN 0.115 nan 8.370 nan 0.000 0.520 149 F N 0.976 120.959 119.950 0.055 0.000 2.579 149 F HA 0.328 4.852 4.527 -0.003 0.000 0.325 149 F C -1.605 174.273 175.800 0.130 0.000 1.162 149 F CA -1.333 56.709 58.000 0.070 0.000 0.946 149 F CB 0.795 39.822 39.000 0.045 0.000 1.211 149 F HN -0.123 nan 8.300 nan 0.000 0.447 150 H N 6.949 126.032 119.070 0.021 0.000 2.511 150 H HA 0.591 5.145 4.556 -0.002 0.000 0.328 150 H C -0.992 174.155 175.328 -0.302 0.000 1.044 150 H CA -0.832 55.132 56.048 -0.139 0.000 1.212 150 H CB 1.226 30.999 29.762 0.018 0.000 1.428 150 H HN 0.596 nan 8.280 nan 0.000 0.483 151 I N 6.008 126.417 120.570 -0.268 0.000 2.307 151 I HA 0.119 4.287 4.170 -0.003 0.000 0.289 151 I C -0.397 175.611 176.117 -0.181 0.000 1.021 151 I CA -0.498 60.619 61.300 -0.306 0.000 1.224 151 I CB 1.016 38.821 38.000 -0.326 0.000 1.376 151 I HN 0.508 nan 8.210 nan 0.000 0.470 152 C N 7.800 126.920 119.300 -0.301 0.000 2.301 152 C HA 0.605 5.063 4.460 -0.003 0.000 0.323 152 C C -0.018 174.902 174.990 -0.117 0.000 1.265 152 C CA -0.336 58.542 59.018 -0.234 0.000 1.503 152 C CB 0.543 28.010 27.740 -0.454 0.000 2.195 152 C HN 0.555 nan 8.230 nan 0.000 0.477 153 V N 7.221 127.107 119.914 -0.046 0.000 2.383 153 V HA 0.439 4.558 4.120 -0.003 0.000 0.275 153 V C -0.030 176.034 176.094 -0.049 0.000 1.036 153 V CA -0.172 62.053 62.300 -0.124 0.000 0.889 153 V CB 1.460 33.101 31.823 -0.303 0.000 0.985 153 V HN 0.709 nan 8.190 nan 0.000 0.459 154 V N 6.356 126.221 119.914 -0.083 0.000 2.407 154 V HA 0.442 4.560 4.120 -0.003 0.000 0.291 154 V C 0.344 176.376 176.094 -0.103 0.000 1.018 154 V CA -0.889 61.374 62.300 -0.061 0.000 0.842 154 V CB 1.564 33.376 31.823 -0.017 0.000 0.996 154 V HN 0.802 nan 8.190 nan 0.000 0.426 155 R N 2.761 123.217 120.500 -0.072 0.000 2.543 155 R HA 0.118 4.456 4.340 -0.003 0.000 0.277 155 R C 1.437 177.671 176.300 -0.111 0.000 1.074 155 R CA -0.325 55.733 56.100 -0.070 0.000 1.076 155 R CB 0.901 31.189 30.300 -0.019 0.000 0.993 155 R HN 0.775 nan 8.270 nan 0.000 0.459 156 E N 2.635 122.772 120.200 -0.105 0.000 2.114 156 E HA -0.266 4.082 4.350 -0.003 0.000 0.199 156 E C 0.742 177.279 176.600 -0.105 0.000 1.008 156 E CA 2.255 58.585 56.400 -0.117 0.000 0.810 156 E CB 0.057 29.741 29.700 -0.027 0.000 0.739 156 E HN 0.685 nan 8.360 nan 0.000 0.456 157 D N -0.521 119.836 120.400 -0.070 0.000 2.378 157 D HA -0.131 4.507 4.640 -0.003 0.000 0.227 157 D C 1.388 177.635 176.300 -0.089 0.000 1.012 157 D CA 0.565 54.526 54.000 -0.066 0.000 0.905 157 D CB -0.447 40.331 40.800 -0.037 0.000 0.895 157 D HN 0.282 nan 8.370 nan 0.000 0.532 158 Q N -0.373 119.357 119.800 -0.117 0.000 2.360 158 Q HA 0.260 4.598 4.340 -0.003 0.000 0.202 158 Q C 0.196 176.067 176.000 -0.215 0.000 0.915 158 Q CA -0.045 55.674 55.803 -0.140 0.000 0.943 158 Q CB 0.783 29.447 28.738 -0.124 0.000 1.064 158 Q HN 0.379 nan 8.270 nan 0.000 0.511 159 I N 1.871 122.287 120.570 -0.258 0.000 2.325 159 I HA 0.137 4.305 4.170 -0.003 0.000 0.291 159 I C 0.005 175.981 176.117 -0.235 0.000 1.019 159 I CA -0.766 60.314 61.300 -0.366 0.000 1.302 159 I CB 0.943 38.654 38.000 -0.482 0.000 1.401 159 I HN -0.175 nan 8.210 nan 0.000 0.485 160 V N 2.970 122.757 119.914 -0.213 0.000 3.019 160 V HA 0.411 4.529 4.120 -0.003 0.000 0.317 160 V C 0.523 176.553 176.094 -0.107 0.000 1.094 160 V CA -0.552 61.669 62.300 -0.132 0.000 1.000 160 V CB 1.793 33.552 31.823 -0.107 0.000 1.060 160 V HN 0.878 nan 8.190 nan 0.000 0.443 161 Q N 1.110 120.873 119.800 -0.062 0.000 2.033 161 Q HA 0.057 4.395 4.340 -0.003 0.000 0.196 161 Q C 0.981 176.972 176.000 -0.015 0.000 0.970 161 Q CA 1.646 57.430 55.803 -0.031 0.000 0.828 161 Q CB 0.084 28.811 28.738 -0.018 0.000 0.895 161 Q HN 1.038 nan 8.270 nan 0.000 0.440 162 T N -2.998 111.548 114.554 -0.014 0.000 2.945 162 T HA 0.340 4.688 4.350 -0.003 0.000 0.286 162 T C 1.107 175.815 174.700 0.013 0.000 1.025 162 T CA -0.626 61.478 62.100 0.008 0.000 1.039 162 T CB 1.675 70.550 68.868 0.012 0.000 1.068 162 T HN -0.025 nan 8.240 nan 0.000 0.497 163 V N 1.921 121.865 119.914 0.051 0.000 2.332 163 V HA -0.171 3.948 4.120 -0.003 0.000 0.248 163 V C 3.556 179.707 176.094 0.096 0.000 1.055 163 V CA 2.709 65.070 62.300 0.102 0.000 1.038 163 V CB -1.750 30.177 31.823 0.172 0.000 0.651 163 V HN 1.063 nan 8.190 nan 0.000 0.450 164 R N 0.186 120.728 120.500 0.069 0.000 2.113 164 R HA -0.294 4.044 4.340 -0.003 0.000 0.244 164 R C 2.081 178.401 176.300 0.033 0.000 1.142 164 R CA 2.342 58.475 56.100 0.055 0.000 0.953 164 R CB -1.299 29.023 30.300 0.036 0.000 0.860 164 R HN 0.736 nan 8.270 nan 0.000 0.438 165 E N -0.537 119.668 120.200 0.008 0.000 2.106 165 E HA -0.037 4.311 4.350 -0.003 0.000 0.192 165 E C 2.472 179.050 176.600 -0.037 0.000 0.984 165 E CA 0.741 57.132 56.400 -0.016 0.000 0.806 165 E CB -0.239 29.443 29.700 -0.030 0.000 0.750 165 E HN 0.667 nan 8.360 nan 0.000 0.458 166 G N 0.917 109.684 108.800 -0.056 0.000 2.418 166 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.217 166 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.217 166 G C 1.737 176.578 174.900 -0.098 0.000 1.158 166 G CA 0.768 45.789 45.100 -0.132 0.000 0.771 166 G HN 0.125 nan 8.290 nan 0.000 0.545 167 V N 0.700 120.625 119.914 0.019 0.000 2.358 167 V HA -0.157 3.961 4.120 -0.003 0.000 0.246 167 V C 2.969 179.096 176.094 0.055 0.000 1.047 167 V CA 2.089 64.455 62.300 0.109 0.000 1.035 167 V CB -0.695 31.245 31.823 0.194 0.000 0.658 167 V HN 0.440 nan 8.190 nan 0.000 0.452 168 E N 0.097 120.315 120.200 0.030 0.000 2.097 168 E HA -0.265 4.084 4.350 -0.003 0.000 0.196 168 E C 2.342 178.941 176.600 -0.002 0.000 1.000 168 E CA 1.263 57.671 56.400 0.014 0.000 0.804 168 E CB -0.956 28.747 29.700 0.005 0.000 0.740 168 E HN 0.802 nan 8.360 nan 0.000 0.454 169 A N 0.666 123.471 122.820 -0.026 0.000 1.969 169 A HA -0.065 4.254 4.320 -0.003 0.000 0.218 169 A C 2.455 180.018 177.584 -0.035 0.000 1.169 169 A CA 1.583 53.595 52.037 -0.042 0.000 0.635 169 A CB -0.370 18.584 19.000 -0.076 0.000 0.810 169 A HN 0.545 nan 8.150 nan 0.000 0.445 170 V N -4.164 115.735 119.914 -0.026 0.000 3.578 170 V HA 0.525 4.643 4.120 -0.003 0.000 0.290 170 V C 1.968 178.083 176.094 0.036 0.000 1.376 170 V CA 0.559 62.856 62.300 -0.004 0.000 1.083 170 V CB -0.728 31.086 31.823 -0.016 0.000 0.911 170 V HN 0.411 nan 8.190 nan 0.000 0.433 171 A N 1.537 124.379 122.820 0.037 0.000 1.917 171 A HA -0.082 4.237 4.320 -0.003 0.000 0.219 171 A C 2.466 180.071 177.584 0.036 0.000 1.182 171 A CA 2.617 54.681 52.037 0.045 0.000 0.633 171 A CB -0.924 18.097 19.000 0.035 0.000 0.819 171 A HN 1.038 nan 8.150 nan 0.000 0.448 172 A N -0.807 122.027 122.820 0.023 0.000 1.930 172 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 172 A C 2.427 180.026 177.584 0.025 0.000 1.175 172 A CA 1.979 54.027 52.037 0.020 0.000 0.627 172 A CB -0.827 18.180 19.000 0.011 0.000 0.815 172 A HN 0.466 nan 8.150 nan 0.000 0.443 173 S N -0.350 115.367 115.700 0.028 0.000 2.370 173 S HA -0.140 4.329 4.470 -0.003 0.000 0.226 173 S C 1.887 176.518 174.600 0.051 0.000 1.033 173 S CA 1.491 59.714 58.200 0.037 0.000 1.011 173 S CB -0.461 62.762 63.200 0.037 0.000 0.852 173 S HN 0.362 nan 8.310 nan 0.000 0.457 174 V N 1.995 121.945 119.914 0.060 0.000 2.307 174 V HA -0.151 3.967 4.120 -0.003 0.000 0.245 174 V C 2.417 178.539 176.094 0.048 0.000 1.045 174 V CA 1.578 63.918 62.300 0.067 0.000 1.024 174 V CB -0.602 31.268 31.823 0.080 0.000 0.651 174 V HN 0.389 nan 8.190 nan 0.000 0.449 175 R N -0.076 120.448 120.500 0.039 0.000 2.120 175 R HA -0.172 4.166 4.340 -0.003 0.000 0.234 175 R C 2.096 178.412 176.300 0.026 0.000 1.123 175 R CA 1.422 57.540 56.100 0.029 0.000 0.975 175 R CB -0.244 30.070 30.300 0.024 0.000 0.866 175 R HN 0.609 nan 8.270 nan 0.000 0.446 176 E N -0.669 119.547 120.200 0.028 0.000 2.482 176 E HA -0.008 4.340 4.350 -0.003 0.000 0.196 176 E C 0.811 177.429 176.600 0.029 0.000 1.047 176 E CA 0.410 56.825 56.400 0.026 0.000 0.869 176 E CB 0.329 30.044 29.700 0.025 0.000 0.836 176 E HN 0.538 nan 8.360 nan 0.000 0.520 177 G N 1.827 110.648 108.800 0.035 0.000 2.143 177 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.249 177 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.249 177 G C 0.041 174.970 174.900 0.047 0.000 0.981 177 G CA -0.060 45.062 45.100 0.037 0.000 0.665 177 G HN 0.143 nan 8.290 nan 0.000 0.528 178 R N 1.181 121.716 120.500 0.058 0.000 2.490 178 R HA 0.399 4.738 4.340 -0.003 0.000 0.280 178 R C -1.918 174.445 176.300 0.106 0.000 1.077 178 R CA -1.129 55.018 56.100 0.079 0.000 1.065 178 R CB 0.612 30.961 30.300 0.081 0.000 1.003 178 R HN 0.205 nan 8.270 nan 0.000 0.470 179 P HA 0.108 nan 4.420 nan 0.000 0.275 179 P C -0.793 176.668 177.300 0.269 0.000 1.228 179 P CA 0.041 63.235 63.100 0.157 0.000 0.786 179 P CB 0.807 32.562 31.700 0.093 0.000 0.927 180 L N 1.568 122.951 121.223 0.267 0.000 2.362 180 L HA 0.508 4.846 4.340 -0.003 0.000 0.271 180 L C 0.197 177.306 176.870 0.397 0.000 1.002 180 L CA -0.456 54.583 54.840 0.332 0.000 0.818 180 L CB 2.171 44.473 42.059 0.404 0.000 1.298 180 L HN 0.268 nan 8.230 nan 0.000 0.420 181 T N 0.408 115.202 114.554 0.401 0.000 2.815 181 T HA 0.387 4.736 4.350 -0.003 0.000 0.289 181 T C -1.278 173.663 174.700 0.401 0.000 1.000 181 T CA -0.382 61.959 62.100 0.402 0.000 0.958 181 T CB 0.636 69.760 68.868 0.427 0.000 0.944 181 T HN 0.249 nan 8.240 nan 0.000 0.442 182 W N 4.014 125.365 121.300 0.085 0.000 2.329 182 W HA 0.609 5.269 4.660 -0.000 0.000 0.312 182 W C -0.718 175.842 176.519 0.067 0.000 1.054 182 W CA -1.228 56.154 57.345 0.062 0.000 1.245 182 W CB 0.420 29.903 29.460 0.037 0.000 1.255 182 W HN 0.405 nan 8.180 nan 0.000 0.436 183 L N 3.977 125.352 121.223 0.253 0.000 2.287 183 L HA 0.629 4.967 4.340 -0.003 0.000 0.287 183 L C 0.191 177.091 176.870 0.050 0.000 1.022 183 L CA -0.473 54.488 54.840 0.202 0.000 0.814 183 L CB 1.125 43.352 42.059 0.279 0.000 1.217 183 L HN 0.179 nan 8.230 nan 0.000 0.420 184 S N 0.731 116.332 115.700 -0.165 0.000 2.547 184 S HA 0.411 4.879 4.470 -0.003 0.000 0.281 184 S C 0.787 174.880 174.600 -0.847 0.000 1.118 184 S CA -0.409 57.596 58.200 -0.325 0.000 0.947 184 S CB 1.956 65.114 63.200 -0.071 0.000 1.053 184 S HN 0.811 nan 8.310 nan 0.000 0.482 185 G N 1.132 109.443 108.800 -0.816 0.000 2.430 185 G HA2 0.448 4.406 3.960 -0.003 0.000 0.216 185 G HA3 0.448 4.406 3.960 -0.003 0.000 0.216 185 G C 0.801 175.561 174.900 -0.235 0.000 1.146 185 G CA 0.434 45.164 45.100 -0.617 0.000 0.793 185 G HN 1.442 nan 8.290 nan 0.000 0.537 186 G N -0.924 107.785 108.800 -0.153 0.000 2.655 186 G HA2 0.240 4.198 3.960 -0.003 0.000 0.680 186 G HA3 0.240 4.198 3.960 -0.003 0.000 0.680 186 G C 0.196 175.079 174.900 -0.027 0.000 1.302 186 G CA 0.182 45.245 45.100 -0.062 0.000 0.872 186 G HN 1.360 nan 8.290 nan 0.000 0.540 200 V N 0.569 120.433 119.914 -0.083 0.000 2.282 200 V HA -0.193 3.925 4.120 -0.003 0.000 0.249 200 V C 2.148 178.080 176.094 -0.271 0.000 1.057 200 V CA 2.209 64.379 62.300 -0.217 0.000 1.032 200 V CB -0.575 31.033 31.823 -0.358 0.000 0.645 200 V HN 0.737 nan 8.190 nan 0.000 0.447 201 H N -0.641 118.445 119.070 0.028 0.000 2.553 201 H HA 0.440 4.994 4.556 -0.003 0.000 0.265 201 H C 0.985 176.346 175.328 0.054 0.000 0.964 201 H CA 0.975 57.047 56.048 0.040 0.000 1.156 201 H CB 0.630 30.422 29.762 0.050 0.000 1.411 201 H HN 0.551 nan 8.280 nan 0.000 0.558 202 G N 0.659 109.534 108.800 0.125 0.000 2.347 202 G HA2 -0.097 3.862 3.960 -0.003 0.000 0.341 202 G HA3 -0.097 3.862 3.960 -0.003 0.000 0.341 202 G C -2.976 171.990 174.900 0.111 0.000 1.287 202 G CA -1.325 43.846 45.100 0.118 0.000 0.984 202 G HN -0.173 nan 8.290 nan 0.000 0.526 203 P HA 0.220 nan 4.420 nan 0.000 0.261 203 P C 0.664 178.029 177.300 0.108 0.000 1.183 203 P CA 0.245 63.423 63.100 0.129 0.000 0.761 203 P CB 0.378 32.186 31.700 0.180 0.000 0.785 204 R N 2.410 122.961 120.500 0.084 0.000 2.275 204 R HA 0.081 4.419 4.340 -0.003 0.000 0.199 204 R C 0.402 176.706 176.300 0.006 0.000 0.989 204 R CA 0.539 56.663 56.100 0.040 0.000 1.016 204 R CB 0.131 30.447 30.300 0.028 0.000 0.918 204 R HN 0.467 nan 8.270 nan 0.000 0.473 205 R N 0.705 121.241 120.500 0.061 0.000 2.513 205 R HA 0.372 4.710 4.340 -0.003 0.000 0.301 205 R C -1.612 174.839 176.300 0.252 0.000 0.968 205 R CA -0.828 55.306 56.100 0.056 0.000 0.872 205 R CB 2.099 32.331 30.300 -0.114 0.000 1.177 205 R HN -0.130 nan 8.270 nan 0.000 0.444 206 L N 2.183 123.485 121.223 0.132 0.000 2.409 206 L HA 0.413 4.751 4.340 -0.003 0.000 0.272 206 L C -1.376 175.581 176.870 0.144 0.000 0.980 206 L CA -0.474 54.444 54.840 0.130 0.000 0.826 206 L CB 2.019 44.044 42.059 -0.058 0.000 1.268 206 L HN 0.567 nan 8.230 nan 0.000 0.407 207 Q N 3.555 123.465 119.800 0.184 0.000 2.333 207 Q HA 0.657 4.996 4.340 -0.003 0.000 0.265 207 Q C -1.845 174.124 176.000 -0.051 0.000 0.989 207 Q CA -0.468 55.401 55.803 0.110 0.000 0.842 207 Q CB 1.822 30.687 28.738 0.212 0.000 1.262 207 Q HN 0.576 nan 8.270 nan 0.000 0.451 208 V N 6.260 126.140 119.914 -0.057 0.000 2.427 208 V HA 0.471 4.589 4.120 -0.003 0.000 0.286 208 V C -0.136 175.823 176.094 -0.224 0.000 1.034 208 V CA -0.497 61.737 62.300 -0.109 0.000 0.893 208 V CB 1.307 33.114 31.823 -0.028 0.000 0.982 208 V HN 0.787 nan 8.190 nan 0.000 0.452 209 I N 5.414 125.851 120.570 -0.222 0.000 2.420 209 I HA 0.351 4.519 4.170 -0.003 0.000 0.282 209 I C -0.403 175.552 176.117 -0.269 0.000 1.019 209 I CA -0.638 60.500 61.300 -0.270 0.000 1.130 209 I CB 1.780 39.644 38.000 -0.227 0.000 1.262 209 I HN 0.280 nan 8.210 nan 0.000 0.454 210 V N 6.861 126.559 119.914 -0.360 0.000 2.546 210 V HA 0.305 4.423 4.120 -0.003 0.000 0.284 210 V C 0.037 176.009 176.094 -0.203 0.000 1.050 210 V CA -0.498 61.612 62.300 -0.317 0.000 0.981 210 V CB 2.016 33.548 31.823 -0.486 0.000 0.990 210 V HN 0.490 nan 8.190 nan 0.000 0.474 211 V N 5.099 124.922 119.914 -0.152 0.000 2.588 211 V HA 0.994 5.112 4.120 -0.003 0.000 0.304 211 V C 0.151 176.269 176.094 0.040 0.000 1.042 211 V CA 0.753 63.027 62.300 -0.044 0.000 0.877 211 V CB 0.944 32.665 31.823 -0.170 0.000 0.996 211 V HN 1.565 nan 8.190 nan 0.000 0.425 212 G N 0.000 108.889 108.800 0.149 0.000 5.446 212 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 212 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 212 G CA 0.000 45.165 45.100 0.108 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925