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 1ct4_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAV AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.104 176.117 -0.022 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 16 I CB 0.000 38.013 38.000 0.021 0.000 1.214 17 S N 4.076 119.743 115.700 -0.056 0.000 2.720 17 S HA 0.793 5.264 4.470 0.001 0.000 0.287 17 S C -0.101 174.422 174.600 -0.129 0.000 1.168 17 S CA -0.273 57.881 58.200 -0.076 0.000 0.832 17 S CB 1.329 64.483 63.200 -0.078 0.000 1.166 17 S HN 1.088 nan 8.310 nan 0.000 0.493 18 G N -0.253 108.449 108.800 -0.163 0.000 2.265 18 G HA2 0.498 4.459 3.960 0.001 0.000 0.240 18 G HA3 0.498 4.459 3.960 0.001 0.000 0.240 18 G C 0.770 175.544 174.900 -0.209 0.000 1.270 18 G CA 0.452 45.398 45.100 -0.257 0.000 0.901 18 G HN 1.927 nan 8.290 nan 0.000 0.507 30 A N 0.841 123.600 122.820 -0.102 0.000 2.445 30 A HA 0.632 4.953 4.320 0.001 0.000 0.242 30 A C 0.296 177.767 177.584 -0.189 0.000 1.075 30 A CA -0.029 51.898 52.037 -0.184 0.000 0.777 30 A CB -0.087 18.804 19.000 -0.181 0.000 1.013 30 A HN 0.505 nan 8.150 nan 0.000 0.493 31 I N -1.352 119.054 120.570 -0.273 0.000 2.619 31 I HA 0.702 4.872 4.170 0.001 0.000 0.292 31 I C -1.725 174.425 176.117 0.055 0.000 1.100 31 I CA -0.894 60.391 61.300 -0.025 0.000 1.043 31 I CB 1.938 39.866 38.000 -0.121 0.000 1.239 31 I HN 0.532 nan 8.210 nan 0.000 0.420 32 Y N 3.357 123.952 120.300 0.491 0.000 2.393 32 Y HA 0.666 5.218 4.550 0.003 0.000 0.341 32 Y C 0.662 176.767 175.900 0.342 0.000 0.988 32 Y CA -0.495 57.843 58.100 0.397 0.000 1.078 32 Y CB 2.237 40.852 38.460 0.259 0.000 1.203 32 Y HN 0.817 nan 8.280 nan 0.000 0.453 33 S N 0.392 116.138 115.700 0.076 0.000 2.753 33 S HA 0.711 5.182 4.470 0.001 0.000 0.302 33 S C 0.046 174.657 174.600 0.018 0.000 1.104 33 S CA -0.542 57.414 58.200 -0.407 0.000 0.968 33 S CB 0.868 63.434 63.200 -1.056 0.000 1.278 33 S HN 0.680 nan 8.310 nan 0.000 0.549 40 G N 0.978 109.803 108.800 0.041 0.000 2.588 40 G HA2 0.627 4.588 3.960 0.001 0.000 0.281 40 G HA3 0.627 4.588 3.960 0.001 0.000 0.281 40 G C -2.016 172.959 174.900 0.124 0.000 1.223 40 G CA -0.536 44.614 45.100 0.084 0.000 0.871 40 G HN 0.501 nan 8.290 nan 0.000 0.492 41 R N -1.089 119.451 120.500 0.066 0.000 2.599 41 R HA 0.725 5.065 4.340 0.001 0.000 0.295 41 R C -0.993 175.291 176.300 -0.027 0.000 0.963 41 R CA -0.379 55.682 56.100 -0.066 0.000 0.883 41 R CB 1.566 31.720 30.300 -0.243 0.000 1.171 41 R HN 0.667 nan 8.270 nan 0.000 0.450 42 c N 0.490 119.074 118.600 -0.027 0.000 3.277 42 c HA 0.697 5.267 4.570 0.001 0.000 0.367 42 c C -0.626 173.385 174.090 -0.133 0.000 1.949 42 c CA -0.523 55.780 56.329 -0.045 0.000 1.428 42 c CB 2.338 44.842 42.510 -0.011 0.000 2.409 42 c HN 0.871 nan 8.230 nan 0.000 0.460 43 S N 0.117 115.730 115.700 -0.146 0.000 2.536 43 S HA 0.621 5.091 4.470 0.001 0.000 0.298 43 S C -0.959 173.496 174.600 -0.240 0.000 1.083 43 S CA -0.372 57.721 58.200 -0.177 0.000 0.995 43 S CB 1.372 64.501 63.200 -0.119 0.000 1.058 43 S HN 0.593 nan 8.310 nan 0.000 0.488 44 L N 2.596 123.631 121.223 -0.313 0.000 2.416 44 L HA 0.441 4.781 4.340 0.001 0.000 0.272 44 L C 1.244 177.952 176.870 -0.270 0.000 1.161 44 L CA 0.273 54.873 54.840 -0.401 0.000 0.845 44 L CB 0.461 42.211 42.059 -0.516 0.000 1.119 44 L HN 0.879 nan 8.230 nan 0.000 0.464 45 G N 4.176 112.867 108.800 -0.181 0.000 2.658 45 G HA2 0.069 4.030 3.960 0.001 0.000 0.217 45 G HA3 0.069 4.030 3.960 0.001 0.000 0.217 45 G C -0.368 174.205 174.900 -0.545 0.000 1.319 45 G CA 0.045 44.976 45.100 -0.281 0.000 0.885 45 G HN 0.443 nan 8.290 nan 0.000 0.553 46 F N -0.221 119.766 119.950 0.062 0.000 2.588 46 F HA 0.476 5.003 4.527 0.001 0.000 0.310 46 F C -0.070 175.802 175.800 0.121 0.000 1.082 46 F CA -1.139 56.884 58.000 0.038 0.000 0.929 46 F CB 1.768 40.783 39.000 0.024 0.000 1.254 46 F HN -0.034 nan 8.300 nan 0.000 0.455 47 N N -0.198 118.666 118.700 0.274 0.000 2.405 47 N HA 0.104 4.844 4.740 0.001 0.000 0.269 47 N C 0.884 176.608 175.510 0.356 0.000 1.249 47 N CA 0.199 53.467 53.050 0.364 0.000 0.974 47 N CB 0.934 39.579 38.487 0.263 0.000 1.204 47 N HN 0.622 nan 8.380 nan 0.000 0.565 48 S N -1.657 113.947 115.700 -0.158 0.000 2.711 48 S HA -0.036 4.434 4.470 0.001 0.000 0.237 48 S C 0.393 174.855 174.600 -0.229 0.000 0.971 48 S CA 0.242 58.328 58.200 -0.190 0.000 0.964 48 S CB -0.693 62.467 63.200 -0.065 0.000 0.775 48 S HN 0.393 nan 8.310 nan 0.000 0.540 49 T N 2.451 116.859 114.554 -0.243 0.000 2.744 49 T HA 0.447 4.798 4.350 0.001 0.000 0.291 49 T C -0.891 173.613 174.700 -0.326 0.000 0.957 49 T CA -0.301 61.670 62.100 -0.215 0.000 1.002 49 T CB 0.294 69.089 68.868 -0.121 0.000 0.919 49 T HN 0.267 nan 8.240 nan 0.000 0.468 50 Y N 2.394 122.603 120.300 -0.153 0.000 2.361 50 Y HA 0.580 5.131 4.550 0.001 0.000 0.332 50 Y C -0.231 175.681 175.900 0.020 0.000 1.101 50 Y CA -0.537 57.584 58.100 0.036 0.000 1.137 50 Y CB 1.035 39.511 38.460 0.027 0.000 1.207 50 Y HN 0.593 nan 8.280 nan 0.000 0.463 51 Y N 1.472 122.039 120.300 0.445 0.000 2.715 51 Y HA 0.598 5.149 4.550 0.002 0.000 0.331 51 Y C -1.011 175.059 175.900 0.283 0.000 1.197 51 Y CA -1.843 56.364 58.100 0.178 0.000 1.079 51 Y CB 1.556 39.993 38.460 -0.039 0.000 1.298 51 Y HN 0.406 nan 8.280 nan 0.000 0.477 52 F N -0.449 119.579 119.950 0.129 0.000 2.578 52 F HA 0.839 5.366 4.527 -0.000 0.000 0.311 52 F C -2.063 173.728 175.800 -0.015 0.000 1.094 52 F CA -1.553 56.485 58.000 0.064 0.000 0.923 52 F CB 0.784 39.742 39.000 -0.070 0.000 1.230 52 F HN 0.265 nan 8.300 nan 0.000 0.450 53 L N 2.523 123.934 121.223 0.314 0.000 2.360 53 L HA 0.805 5.145 4.340 0.001 0.000 0.271 53 L C 0.269 177.271 176.870 0.220 0.000 1.057 53 L CA -0.506 54.458 54.840 0.206 0.000 0.803 53 L CB 1.853 44.068 42.059 0.260 0.000 1.207 53 L HN 1.024 nan 8.230 nan 0.000 0.445 54 T N 0.247 114.867 114.554 0.109 0.000 2.648 54 T HA 0.607 4.958 4.350 0.001 0.000 0.304 54 T C -1.360 173.341 174.700 0.003 0.000 1.312 54 T CA -0.111 61.997 62.100 0.014 0.000 1.023 54 T CB 1.295 70.102 68.868 -0.102 0.000 1.612 54 T HN 0.673 nan 8.240 nan 0.000 0.487 55 A N 0.217 122.967 122.820 -0.117 0.000 2.425 55 A HA 0.556 4.877 4.320 0.001 0.000 0.249 55 A C 1.572 179.025 177.584 -0.218 0.000 1.084 55 A CA 0.459 52.382 52.037 -0.191 0.000 0.781 55 A CB -0.171 18.524 19.000 -0.509 0.000 1.019 55 A HN 1.116 nan 8.150 nan 0.000 0.490 56 G N 0.560 109.300 108.800 -0.101 0.000 2.422 56 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 56 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 56 G C 1.231 176.013 174.900 -0.197 0.000 1.140 56 G CA 1.195 46.275 45.100 -0.033 0.000 0.775 56 G HN 1.049 nan 8.290 nan 0.000 0.545 57 H N -0.920 117.810 119.070 -0.566 0.000 2.546 57 H HA 0.042 4.599 4.556 0.001 0.000 0.277 57 H C 1.954 177.104 175.328 -0.297 0.000 1.004 57 H CA 1.060 56.592 56.048 -0.861 0.000 1.231 57 H CB -0.628 28.218 29.762 -1.527 0.000 1.382 57 H HN 0.319 nan 8.280 nan 0.000 0.580 58 c N 1.435 119.768 118.600 -0.445 0.000 2.507 58 c HA -0.020 4.551 4.570 0.001 0.000 0.280 58 c C 2.963 177.214 174.090 0.267 0.000 1.345 58 c CA 1.167 57.469 56.329 -0.045 0.000 1.736 58 c CB -0.415 42.053 42.510 -0.069 0.000 2.060 58 c HN 0.815 nan 8.230 nan 0.000 0.498 59 T N -1.145 113.515 114.554 0.177 0.000 3.023 59 T HA -0.047 4.304 4.350 0.001 0.000 0.266 59 T C 0.392 175.204 174.700 0.188 0.000 1.093 59 T CA 0.699 62.981 62.100 0.304 0.000 1.129 59 T CB -0.300 68.663 68.868 0.158 0.000 0.899 59 T HN 0.508 nan 8.240 nan 0.000 0.491 63 A N 0.402 123.226 122.820 0.007 0.000 2.324 63 A HA 0.802 5.122 4.320 0.001 0.000 0.330 63 A C 1.050 178.585 177.584 -0.081 0.000 1.165 63 A CA 0.571 52.540 52.037 -0.113 0.000 0.813 63 A CB 1.303 20.172 19.000 -0.218 0.000 1.197 63 A HN 0.708 nan 8.150 nan 0.000 0.484 64 T N -1.151 113.302 114.554 -0.168 0.000 3.205 64 T HA 0.202 4.552 4.350 0.001 0.000 0.238 64 T C 0.719 175.300 174.700 -0.197 0.000 0.974 64 T CA 1.035 63.068 62.100 -0.112 0.000 1.246 64 T CB -0.383 68.439 68.868 -0.076 0.000 1.007 64 T HN 0.516 nan 8.240 nan 0.000 0.414 65 T N 1.633 115.968 114.554 -0.365 0.000 2.902 65 T HA 0.563 4.914 4.350 0.001 0.000 0.283 65 T C -1.573 172.595 174.700 -0.886 0.000 1.009 65 T CA -0.523 61.227 62.100 -0.584 0.000 1.051 65 T CB 1.016 69.412 68.868 -0.786 0.000 0.999 65 T HN 0.433 nan 8.240 nan 0.000 0.474 66 W N 1.283 122.247 121.300 -0.560 0.000 2.785 66 W HA 0.609 5.270 4.660 0.002 0.000 0.333 66 W C -0.843 175.480 176.519 -0.326 0.000 1.062 66 W CA -0.765 56.441 57.345 -0.231 0.000 1.233 66 W CB 1.263 30.750 29.460 0.046 0.000 1.413 66 W HN 0.486 nan 8.180 nan 0.000 0.489 67 W N 1.335 122.855 121.300 0.366 0.000 2.799 67 W HA 0.721 5.380 4.660 -0.002 0.000 0.349 67 W C 0.007 176.726 176.519 0.333 0.000 1.100 67 W CA -1.428 56.078 57.345 0.268 0.000 1.174 67 W CB 1.417 30.965 29.460 0.147 0.000 1.427 67 W HN 0.419 nan 8.180 nan 0.000 0.547 79 S N -1.001 114.091 115.700 -1.013 0.000 2.442 79 S HA -0.024 4.447 4.470 0.001 0.000 0.236 79 S C 1.617 175.903 174.600 -0.523 0.000 1.007 79 S CA 0.986 58.586 58.200 -1.001 0.000 0.965 79 S CB -0.498 62.383 63.200 -0.532 0.000 0.773 79 S HN 0.874 nan 8.310 nan 0.000 0.504 80 A N 0.930 123.528 122.820 -0.370 0.000 2.167 80 A HA 0.342 4.662 4.320 0.001 0.000 0.214 80 A C 1.075 178.445 177.584 -0.356 0.000 1.151 80 A CA 0.228 52.098 52.037 -0.279 0.000 0.735 80 A CB -0.471 18.424 19.000 -0.176 0.000 0.802 80 A HN 0.357 nan 8.150 nan 0.000 0.467 81 R N -1.115 119.113 120.500 -0.453 0.000 3.336 81 R HA -0.136 4.204 4.340 0.001 0.000 0.260 81 R C 0.935 176.985 176.300 -0.417 0.000 1.032 81 R CA 1.197 56.825 56.100 -0.786 0.000 0.693 81 R CB -2.764 26.729 30.300 -1.346 0.000 1.134 81 R HN 0.773 nan 8.270 nan 0.000 0.433 82 T N -7.037 107.469 114.554 -0.080 0.000 2.990 82 T HA 0.147 4.497 4.350 0.001 0.000 0.249 82 T C 0.698 175.510 174.700 0.187 0.000 1.039 82 T CA 0.456 62.584 62.100 0.047 0.000 1.036 82 T CB 0.621 69.488 68.868 -0.001 0.000 0.994 82 T HN 0.114 nan 8.240 nan 0.000 0.489 83 T N 3.232 117.939 114.554 0.255 0.000 2.801 83 T HA 0.605 4.955 4.350 0.001 0.000 0.306 83 T C -0.198 174.720 174.700 0.363 0.000 1.020 83 T CA -0.489 61.763 62.100 0.253 0.000 0.948 83 T CB 1.358 70.331 68.868 0.176 0.000 0.962 83 T HN 0.134 nan 8.240 nan 0.000 0.465 84 V N 5.138 125.204 119.914 0.253 0.000 2.775 84 V HA 0.284 4.404 4.120 0.001 0.000 0.299 84 V C 1.070 177.214 176.094 0.085 0.000 1.062 84 V CA -0.202 62.124 62.300 0.043 0.000 1.063 84 V CB 1.196 32.997 31.823 -0.036 0.000 0.994 84 V HN 0.829 nan 8.190 nan 0.000 0.483 85 L N 1.972 123.227 121.223 0.054 0.000 2.453 85 L HA 0.590 4.930 4.340 0.001 0.000 0.190 85 L C 1.071 178.022 176.870 0.135 0.000 1.093 85 L CA 1.065 56.021 54.840 0.194 0.000 0.834 85 L CB 0.307 42.522 42.059 0.259 0.000 1.090 85 L HN 0.879 nan 8.230 nan 0.000 0.489 86 G N -0.792 108.023 108.800 0.025 0.000 2.348 86 G HA2 0.374 4.335 3.960 0.001 0.000 0.296 86 G HA3 0.374 4.335 3.960 0.001 0.000 0.296 86 G C -1.409 173.460 174.900 -0.050 0.000 1.258 86 G CA 0.179 45.254 45.100 -0.042 0.000 0.868 86 G HN 0.012 nan 8.290 nan 0.000 0.488 87 T N -2.144 112.373 114.554 -0.062 0.000 2.893 87 T HA 0.632 4.983 4.350 0.001 0.000 0.291 87 T C -0.082 174.614 174.700 -0.007 0.000 1.028 87 T CA -0.341 61.748 62.100 -0.018 0.000 0.995 87 T CB 1.559 70.397 68.868 -0.049 0.000 1.051 87 T HN 0.641 nan 8.240 nan 0.000 0.470 88 T N 2.740 117.346 114.554 0.087 0.000 2.871 88 T HA 0.171 4.522 4.350 0.001 0.000 0.296 88 T C 1.038 175.729 174.700 -0.014 0.000 0.998 88 T CA -0.173 61.961 62.100 0.055 0.000 1.162 88 T CB 0.511 69.473 68.868 0.158 0.000 0.947 88 T HN 0.735 nan 8.240 nan 0.000 0.536 89 S N 1.462 117.119 115.700 -0.072 0.000 2.520 89 S HA 0.423 4.894 4.470 0.001 0.000 0.219 89 S C 0.863 175.400 174.600 -0.105 0.000 1.028 89 S CA -0.094 58.067 58.200 -0.065 0.000 0.921 89 S CB 0.668 63.853 63.200 -0.024 0.000 0.844 89 S HN 0.991 nan 8.310 nan 0.000 0.495 90 G N 0.158 108.875 108.800 -0.139 0.000 2.703 90 G HA2 0.577 4.538 3.960 0.001 0.000 0.294 90 G HA3 0.577 4.538 3.960 0.001 0.000 0.294 90 G C -1.221 173.717 174.900 0.063 0.000 1.451 90 G CA -0.233 44.835 45.100 -0.054 0.000 0.869 90 G HN 0.099 nan 8.290 nan 0.000 0.516 100 N N -1.423 117.150 118.700 -0.211 0.000 1.823 100 N HA -0.120 4.620 4.740 0.001 0.000 0.214 100 N C 0.305 175.852 175.510 0.063 0.000 0.706 100 N CA 2.067 55.142 53.050 0.042 0.000 4.239 100 N CB -1.384 37.137 38.487 0.057 0.000 0.705 100 N HN 0.568 nan 8.380 nan 0.000 0.239 101 N N 1.016 119.713 118.700 -0.005 0.000 2.815 101 N HA 0.415 5.156 4.740 0.001 0.000 0.315 101 N C -1.095 174.479 175.510 0.107 0.000 1.320 101 N CA -0.161 52.899 53.050 0.016 0.000 0.846 101 N CB 0.931 39.282 38.487 -0.227 0.000 1.344 101 N HN 0.199 nan 8.380 nan 0.000 0.593 102 D N -0.024 120.466 120.400 0.149 0.000 2.978 102 D HA 0.191 4.832 4.640 0.001 0.000 0.268 102 D C -1.633 174.811 176.300 0.240 0.000 1.252 102 D CA -0.174 53.997 54.000 0.286 0.000 0.771 102 D CB -0.269 40.782 40.800 0.419 0.000 1.361 102 D HN 0.450 nan 8.370 nan 0.000 0.558 103 Y N -1.067 119.347 120.300 0.190 0.000 2.597 103 Y HA 0.872 5.423 4.550 0.001 0.000 0.340 103 Y C -0.333 175.672 175.900 0.174 0.000 1.097 103 Y CA -1.352 56.840 58.100 0.154 0.000 1.037 103 Y CB 1.262 39.813 38.460 0.152 0.000 1.305 103 Y HN 0.052 nan 8.280 nan 0.000 0.463 104 G N 1.149 110.186 108.800 0.395 0.000 2.692 104 G HA2 0.626 4.586 3.960 0.001 0.000 0.291 104 G HA3 0.626 4.586 3.960 0.001 0.000 0.291 104 G C -2.430 172.527 174.900 0.095 0.000 1.423 104 G CA -0.974 44.271 45.100 0.242 0.000 0.843 104 G HN 1.010 nan 8.290 nan 0.000 0.486 105 I N 0.340 120.815 120.570 -0.160 0.000 2.647 105 I HA 0.700 4.871 4.170 0.001 0.000 0.295 105 I C -1.198 174.663 176.117 -0.427 0.000 1.078 105 I CA -1.024 60.052 61.300 -0.374 0.000 1.048 105 I CB 2.295 39.846 38.000 -0.747 0.000 1.239 105 I HN 0.322 nan 8.210 nan 0.000 0.421 106 V N 7.090 126.612 119.914 -0.654 0.000 2.487 106 V HA 0.484 4.605 4.120 0.001 0.000 0.298 106 V C -0.132 175.649 176.094 -0.523 0.000 1.028 106 V CA -0.696 61.156 62.300 -0.747 0.000 0.860 106 V CB 1.744 32.632 31.823 -1.558 0.000 0.991 106 V HN 0.697 nan 8.190 nan 0.000 0.427 107 R N 3.133 123.482 120.500 -0.251 0.000 2.265 107 R HA 0.351 4.692 4.340 0.001 0.000 0.314 107 R C -1.133 175.021 176.300 -0.243 0.000 1.053 107 R CA -0.447 55.478 56.100 -0.291 0.000 0.931 107 R CB 0.455 30.612 30.300 -0.237 0.000 1.024 107 R HN 0.639 nan 8.270 nan 0.000 0.457 108 Y N 2.255 122.452 120.300 -0.172 0.000 2.526 108 Y HA -0.028 4.522 4.550 0.000 0.000 0.330 108 Y C 1.573 177.436 175.900 -0.062 0.000 1.156 108 Y CA 0.902 58.979 58.100 -0.038 0.000 1.419 108 Y CB 1.517 39.996 38.460 0.033 0.000 1.250 108 Y HN 0.727 nan 8.280 nan 0.000 0.540 109 T N -1.877 112.763 114.554 0.142 0.000 2.975 109 T HA 0.082 4.432 4.350 0.001 0.000 0.257 109 T C 0.347 175.094 174.700 0.079 0.000 1.003 109 T CA -0.382 61.756 62.100 0.063 0.000 0.932 109 T CB 0.027 68.901 68.868 0.010 0.000 1.087 109 T HN 0.431 nan 8.240 nan 0.000 0.512 110 N N 3.088 121.873 118.700 0.140 0.000 2.401 110 N HA 0.100 4.841 4.740 0.001 0.000 0.255 110 N C 1.205 176.740 175.510 0.042 0.000 1.110 110 N CA 0.437 53.548 53.050 0.101 0.000 0.949 110 N CB 1.674 40.251 38.487 0.149 0.000 1.110 110 N HN 0.451 nan 8.380 nan 0.000 0.490 111 T N -0.793 113.767 114.554 0.010 0.000 3.067 111 T HA -0.070 4.280 4.350 0.001 0.000 0.261 111 T C 1.492 176.158 174.700 -0.056 0.000 1.110 111 T CA 1.312 63.395 62.100 -0.030 0.000 1.113 111 T CB -0.193 68.666 68.868 -0.016 0.000 0.917 111 T HN 0.522 nan 8.240 nan 0.000 0.499 112 T N -0.873 113.658 114.554 -0.037 0.000 3.023 112 T HA 0.379 4.730 4.350 0.001 0.000 0.249 112 T C 0.786 175.452 174.700 -0.057 0.000 1.050 112 T CA -0.538 61.536 62.100 -0.043 0.000 1.088 112 T CB -0.494 68.364 68.868 -0.017 0.000 0.946 112 T HN 0.448 nan 8.240 nan 0.000 0.480 113 I N 3.954 124.495 120.570 -0.049 0.000 2.683 113 I HA 0.208 4.379 4.170 0.001 0.000 0.286 113 I C -2.333 173.709 176.117 -0.124 0.000 1.175 113 I CA -2.409 58.862 61.300 -0.049 0.000 1.429 113 I CB 0.970 38.978 38.000 0.014 0.000 1.371 113 I HN 0.058 nan 8.210 nan 0.000 0.569 114 P HA 0.120 nan 4.420 nan 0.000 0.271 114 P C -1.566 175.644 177.300 -0.151 0.000 1.216 114 P CA -0.040 62.989 63.100 -0.119 0.000 0.771 114 P CB 0.324 31.985 31.700 -0.065 0.000 0.864 115 K N 2.280 122.556 120.400 -0.207 0.000 2.533 115 K HA 0.228 4.549 4.320 0.001 0.000 0.207 115 K C -0.688 175.919 176.600 0.012 0.000 1.052 115 K CA -0.457 55.726 56.287 -0.175 0.000 1.030 115 K CB 0.402 32.638 32.500 -0.441 0.000 1.522 115 K HN 0.366 nan 8.250 nan 0.000 0.543 116 D N 1.056 121.454 120.400 -0.002 0.000 2.424 116 D HA -0.004 4.636 4.640 0.001 0.000 0.244 116 D C 0.909 177.165 176.300 -0.074 0.000 1.134 116 D CA 0.215 54.214 54.000 -0.002 0.000 0.881 116 D CB 1.349 42.132 40.800 -0.029 0.000 1.191 116 D HN 0.568 nan 8.370 nan 0.000 0.445 117 G N 1.373 110.080 108.800 -0.155 0.000 3.581 117 G HA2 0.277 4.237 3.960 0.001 0.000 0.255 117 G HA3 0.277 4.237 3.960 0.001 0.000 0.255 117 G C 0.422 175.203 174.900 -0.199 0.000 1.121 117 G CA -0.197 44.640 45.100 -0.438 0.000 1.739 117 G HN 0.511 nan 8.290 nan 0.000 0.646 118 T N -3.617 110.857 114.554 -0.133 0.000 2.778 118 T HA 0.600 4.951 4.350 0.001 0.000 0.293 118 T C -1.105 173.508 174.700 -0.146 0.000 1.144 118 T CA -0.760 61.268 62.100 -0.120 0.000 1.010 118 T CB 2.400 71.209 68.868 -0.099 0.000 1.325 118 T HN 0.055 nan 8.240 nan 0.000 0.515 119 V N 1.949 121.728 119.914 -0.225 0.000 2.305 119 V HA 0.651 4.771 4.120 0.001 0.000 0.275 119 V C 1.280 177.251 176.094 -0.204 0.000 1.020 119 V CA 0.494 62.620 62.300 -0.290 0.000 0.811 119 V CB -0.127 31.346 31.823 -0.583 0.000 1.031 119 V HN 1.609 nan 8.190 nan 0.000 0.439 120 G N 5.055 113.779 108.800 -0.127 0.000 2.561 120 G HA2 -0.232 3.728 3.960 0.001 0.000 0.289 120 G HA3 -0.232 3.728 3.960 0.001 0.000 0.289 120 G C 1.016 175.874 174.900 -0.071 0.000 1.169 120 G CA 0.501 45.556 45.100 -0.076 0.000 0.980 120 G HN 1.287 nan 8.290 nan 0.000 0.550 121 G N -0.072 108.696 108.800 -0.053 0.000 2.838 121 G HA2 0.362 4.322 3.960 0.001 0.000 0.210 121 G HA3 0.362 4.322 3.960 0.001 0.000 0.210 121 G C 0.845 175.713 174.900 -0.054 0.000 1.153 121 G CA 1.337 46.411 45.100 -0.042 0.000 0.778 121 G HN 0.805 nan 8.290 nan 0.000 0.539 122 Q N 2.031 121.778 119.800 -0.088 0.000 2.281 122 Q HA 0.188 4.528 4.340 0.001 0.000 0.267 122 Q C -0.866 175.056 176.000 -0.130 0.000 1.053 122 Q CA -0.295 55.444 55.803 -0.108 0.000 0.905 122 Q CB 0.282 28.915 28.738 -0.176 0.000 1.195 122 Q HN 0.103 nan 8.270 nan 0.000 0.398 123 D N 3.675 124.033 120.400 -0.069 0.000 2.414 123 D HA 0.164 4.805 4.640 0.001 0.000 0.242 123 D C -0.237 176.026 176.300 -0.063 0.000 1.129 123 D CA 0.233 54.197 54.000 -0.059 0.000 0.885 123 D CB 0.587 41.371 40.800 -0.026 0.000 1.198 123 D HN 0.447 nan 8.370 nan 0.000 0.437 124 I N 1.636 122.166 120.570 -0.066 0.000 2.406 124 I HA 0.131 4.302 4.170 0.001 0.000 0.290 124 I C 1.242 177.328 176.117 -0.051 0.000 0.999 124 I CA -0.295 60.973 61.300 -0.053 0.000 1.124 124 I CB 1.520 39.495 38.000 -0.042 0.000 1.289 124 I HN 0.456 nan 8.210 nan 0.000 0.441 125 T N 0.530 115.064 114.554 -0.034 0.000 2.975 125 T HA 0.258 4.609 4.350 0.001 0.000 0.261 125 T C 0.464 175.147 174.700 -0.027 0.000 0.984 125 T CA 0.197 62.285 62.100 -0.020 0.000 0.911 125 T CB 0.304 69.171 68.868 -0.003 0.000 1.127 125 T HN 0.630 nan 8.240 nan 0.000 0.514 126 S N -0.098 115.570 115.700 -0.052 0.000 2.661 126 S HA 0.808 5.279 4.470 0.001 0.000 0.268 126 S C -1.437 173.099 174.600 -0.105 0.000 1.162 126 S CA -0.652 57.510 58.200 -0.062 0.000 0.817 126 S CB 1.157 64.336 63.200 -0.036 0.000 1.141 126 S HN 0.899 nan 8.310 nan 0.000 0.477 127 A N 0.023 122.780 122.820 -0.105 0.000 2.380 127 A HA 1.045 5.366 4.320 0.001 0.000 0.315 127 A C -0.155 177.382 177.584 -0.078 0.000 1.101 127 A CA -0.479 51.479 52.037 -0.132 0.000 0.771 127 A CB 1.229 20.133 19.000 -0.160 0.000 1.287 127 A HN 2.170 nan 8.150 nan 0.000 0.436 128 A N 1.129 123.909 122.820 -0.066 0.000 2.594 128 A HA 0.729 5.050 4.320 0.001 0.000 0.291 128 A C -1.130 176.438 177.584 -0.027 0.000 1.105 128 A CA -0.838 51.176 52.037 -0.038 0.000 0.694 128 A CB 0.985 19.969 19.000 -0.026 0.000 1.291 128 A HN 0.714 nan 8.150 nan 0.000 0.410 129 N N 0.750 119.440 118.700 -0.016 0.000 2.518 129 N HA 0.522 5.262 4.740 0.001 0.000 0.283 129 N C 0.169 175.679 175.510 -0.001 0.000 1.119 129 N CA 0.282 53.330 53.050 -0.004 0.000 0.983 129 N CB 1.714 40.200 38.487 -0.000 0.000 1.139 129 N HN 0.891 nan 8.380 nan 0.000 0.465 130 A N 1.265 124.091 122.820 0.009 0.000 2.386 130 A HA 0.473 4.794 4.320 0.001 0.000 0.248 130 A C 0.452 178.040 177.584 0.007 0.000 1.082 130 A CA -0.081 51.958 52.037 0.004 0.000 0.789 130 A CB 0.030 19.038 19.000 0.014 0.000 1.025 130 A HN 0.691 nan 8.150 nan 0.000 0.490 131 T N -1.402 113.151 114.554 -0.001 0.000 2.909 131 T HA 0.539 4.890 4.350 0.001 0.000 0.299 131 T C -0.466 174.234 174.700 0.000 0.000 1.073 131 T CA -0.757 61.344 62.100 0.003 0.000 0.999 131 T CB 0.909 69.776 68.868 -0.002 0.000 1.098 131 T HN 0.619 nan 8.240 nan 0.000 0.477 132 V N 2.397 122.315 119.914 0.006 0.000 2.599 132 V HA 0.425 4.546 4.120 0.001 0.000 0.300 132 V C 1.780 177.872 176.094 -0.004 0.000 1.034 132 V CA 1.601 63.904 62.300 0.004 0.000 1.115 132 V CB 0.023 31.852 31.823 0.010 0.000 0.934 132 V HN 1.575 nan 8.190 nan 0.000 0.485 133 G N 4.030 112.824 108.800 -0.010 0.000 2.175 133 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 133 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 133 G C 0.254 175.140 174.900 -0.023 0.000 0.982 133 G CA 0.232 45.324 45.100 -0.015 0.000 0.641 133 G HN 0.697 nan 8.290 nan 0.000 0.527 134 M N 1.692 121.275 119.600 -0.027 0.000 2.239 134 M HA 0.569 5.050 4.480 0.001 0.000 0.348 134 M C 0.769 177.036 176.300 -0.055 0.000 1.239 134 M CA 0.348 55.626 55.300 -0.038 0.000 1.114 134 M CB 0.643 33.220 32.600 -0.038 0.000 1.641 134 M HN 0.728 nan 8.290 nan 0.000 0.453 135 A N 5.849 128.634 122.820 -0.058 0.000 2.354 135 A HA 0.568 4.889 4.320 0.001 0.000 0.281 135 A C -0.486 177.030 177.584 -0.114 0.000 1.174 135 A CA -0.584 51.408 52.037 -0.076 0.000 0.828 135 A CB -0.063 18.900 19.000 -0.062 0.000 1.099 135 A HN 0.861 nan 8.150 nan 0.000 0.516 136 V N 0.207 120.030 119.914 -0.152 0.000 3.126 136 V HA 0.964 5.084 4.120 0.001 0.000 0.314 136 V C -0.221 175.698 176.094 -0.293 0.000 1.138 136 V CA -0.615 61.545 62.300 -0.232 0.000 1.034 136 V CB 1.734 33.402 31.823 -0.257 0.000 1.075 136 V HN 0.764 nan 8.190 nan 0.000 0.442 137 T N 1.733 116.010 114.554 -0.462 0.000 2.912 137 T HA 0.648 4.999 4.350 0.001 0.000 0.299 137 T C -0.820 173.639 174.700 -0.402 0.000 1.052 137 T CA -0.565 61.237 62.100 -0.497 0.000 0.996 137 T CB 1.944 70.295 68.868 -0.862 0.000 1.070 137 T HN 1.018 nan 8.240 nan 0.000 0.465 138 R N 1.536 121.973 120.500 -0.106 0.000 2.740 138 R HA 0.716 5.056 4.340 0.001 0.000 0.282 138 R C -1.084 175.317 176.300 0.169 0.000 0.969 138 R CA -0.900 55.254 56.100 0.089 0.000 0.918 138 R CB 1.645 32.071 30.300 0.210 0.000 1.175 138 R HN 0.631 nan 8.270 nan 0.000 0.464 139 R N 1.970 122.583 120.500 0.189 0.000 2.561 139 R HA 0.547 4.888 4.340 0.001 0.000 0.297 139 R C -1.382 174.964 176.300 0.077 0.000 0.969 139 R CA -0.548 55.634 56.100 0.138 0.000 0.879 139 R CB 2.118 32.489 30.300 0.119 0.000 1.178 139 R HN 0.822 nan 8.270 nan 0.000 0.445 140 G N 0.013 108.855 108.800 0.071 0.000 2.660 140 G HA2 0.211 4.172 3.960 0.001 0.000 0.294 140 G HA3 0.211 4.172 3.960 0.001 0.000 0.294 140 G C 0.307 175.215 174.900 0.013 0.000 1.369 140 G CA -0.416 44.702 45.100 0.030 0.000 0.912 140 G HN 0.608 nan 8.290 nan 0.000 0.479 141 S N -0.606 115.081 115.700 -0.021 0.000 2.481 141 S HA -0.049 4.421 4.470 0.001 0.000 0.231 141 S C 1.671 176.271 174.600 -0.000 0.000 0.996 141 S CA 1.922 60.107 58.200 -0.026 0.000 0.942 141 S CB -0.037 63.119 63.200 -0.074 0.000 0.768 141 S HN 0.431 nan 8.310 nan 0.000 0.520 142 T N 1.903 116.463 114.554 0.009 0.000 2.988 142 T HA 0.141 4.491 4.350 0.001 0.000 0.240 142 T C 1.176 175.903 174.700 0.046 0.000 1.014 142 T CA 1.164 63.276 62.100 0.021 0.000 1.155 142 T CB -0.249 68.624 68.868 0.009 0.000 0.872 142 T HN 0.770 nan 8.240 nan 0.000 0.440 157 T N 1.730 116.295 114.554 0.018 0.000 2.767 157 T HA 0.695 5.046 4.350 0.001 0.000 0.288 157 T C -0.922 173.646 174.700 -0.220 0.000 0.963 157 T CA -0.089 62.009 62.100 -0.004 0.000 1.019 157 T CB 0.586 69.451 68.868 -0.006 0.000 0.923 157 T HN 0.437 nan 8.240 nan 0.000 0.468 158 H N 0.866 119.944 119.070 0.013 0.000 2.851 158 H HA 0.511 5.067 4.556 0.001 0.000 0.372 158 H C -0.619 174.686 175.328 -0.039 0.000 1.158 158 H CA -0.681 55.365 56.048 -0.003 0.000 1.159 158 H CB 2.289 32.061 29.762 0.016 0.000 1.757 158 H HN 0.498 nan 8.280 nan 0.000 0.546 159 S N 0.180 115.909 115.700 0.048 0.000 2.689 159 S HA 0.851 5.322 4.470 0.001 0.000 0.306 159 S C 0.335 174.927 174.600 -0.012 0.000 1.104 159 S CA -0.198 57.983 58.200 -0.031 0.000 0.973 159 S CB 2.445 65.603 63.200 -0.070 0.000 1.121 159 S HN 0.925 nan 8.310 nan 0.000 0.523 160 G N 0.285 109.054 108.800 -0.052 0.000 2.393 160 G HA2 0.533 4.494 3.960 0.001 0.000 0.264 160 G HA3 0.533 4.494 3.960 0.001 0.000 0.264 160 G C -1.687 173.176 174.900 -0.062 0.000 1.221 160 G CA -0.508 44.569 45.100 -0.039 0.000 0.912 160 G HN 0.721 nan 8.290 nan 0.000 0.483 161 S N -1.523 114.145 115.700 -0.052 0.000 2.595 161 S HA 0.657 5.128 4.470 0.001 0.000 0.281 161 S C -0.610 173.958 174.600 -0.053 0.000 1.117 161 S CA -0.531 57.636 58.200 -0.056 0.000 0.873 161 S CB 1.968 65.146 63.200 -0.038 0.000 1.108 161 S HN 0.814 nan 8.310 nan 0.000 0.477 162 V N 2.756 122.639 119.914 -0.051 0.000 2.470 162 V HA 0.218 4.339 4.120 0.001 0.000 0.276 162 V C 1.467 177.552 176.094 -0.015 0.000 1.040 162 V CA 0.395 62.675 62.300 -0.033 0.000 1.008 162 V CB 0.647 32.453 31.823 -0.028 0.000 0.990 162 V HN 1.185 nan 8.190 nan 0.000 0.477 163 T N 1.211 115.760 114.554 -0.009 0.000 3.014 163 T HA 0.619 4.969 4.350 0.001 0.000 0.250 163 T C 0.369 175.079 174.700 0.016 0.000 1.060 163 T CA 0.478 62.576 62.100 -0.003 0.000 1.040 163 T CB 0.512 69.370 68.868 -0.016 0.000 0.971 163 T HN 1.065 nan 8.240 nan 0.000 0.497 164 A N 0.325 123.166 122.820 0.034 0.000 2.586 164 A HA 0.701 5.021 4.320 0.001 0.000 0.291 164 A C -1.880 175.754 177.584 0.084 0.000 1.062 164 A CA -1.022 51.049 52.037 0.058 0.000 0.666 164 A CB 0.652 19.695 19.000 0.072 0.000 1.281 164 A HN 0.295 nan 8.150 nan 0.000 0.421 165 L N 0.512 121.785 121.223 0.084 0.000 2.279 165 L HA 0.566 4.907 4.340 0.001 0.000 0.262 165 L C 0.067 176.999 176.870 0.102 0.000 1.019 165 L CA -1.144 53.753 54.840 0.095 0.000 0.823 165 L CB 1.335 43.435 42.059 0.069 0.000 1.358 165 L HN 0.832 nan 8.230 nan 0.000 0.432 166 N N 0.088 118.854 118.700 0.110 0.000 2.727 166 N HA -0.173 4.568 4.740 0.001 0.000 0.249 166 N C -0.350 175.224 175.510 0.106 0.000 1.048 166 N CA 0.945 54.057 53.050 0.103 0.000 0.714 166 N CB -0.955 37.578 38.487 0.077 0.000 0.959 166 N HN 0.738 nan 8.380 nan 0.000 0.544 167 A N -0.117 122.779 122.820 0.128 0.000 2.316 167 A HA 0.561 4.882 4.320 0.001 0.000 0.284 167 A C 0.618 178.193 177.584 -0.016 0.000 1.115 167 A CA 0.072 52.167 52.037 0.097 0.000 0.812 167 A CB 0.706 19.842 19.000 0.227 0.000 1.064 167 A HN 0.143 nan 8.150 nan 0.000 0.489 168 T N 1.820 116.322 114.554 -0.088 0.000 2.767 168 T HA 0.505 4.855 4.350 0.001 0.000 0.284 168 T C -0.471 173.968 174.700 -0.436 0.000 0.973 168 T CA -0.179 61.790 62.100 -0.218 0.000 0.996 168 T CB 0.800 69.613 68.868 -0.091 0.000 0.927 168 T HN 0.433 nan 8.240 nan 0.000 0.456 169 V N 4.437 123.972 119.914 -0.631 0.000 2.409 169 V HA 0.446 4.567 4.120 0.001 0.000 0.291 169 V C -0.029 175.584 176.094 -0.801 0.000 1.020 169 V CA -1.094 60.692 62.300 -0.856 0.000 0.848 169 V CB 1.591 32.694 31.823 -1.199 0.000 0.990 169 V HN 0.730 nan 8.190 nan 0.000 0.430 170 N N 3.113 121.445 118.700 -0.613 0.000 2.485 170 N HA 0.294 5.034 4.740 0.001 0.000 0.243 170 N C -0.102 175.190 175.510 -0.363 0.000 0.987 170 N CA -0.353 52.439 53.050 -0.430 0.000 0.940 170 N CB 0.766 39.101 38.487 -0.254 0.000 1.122 170 N HN 0.553 nan 8.380 nan 0.000 0.509 171 Y N 2.125 122.345 120.300 -0.134 0.000 2.490 171 Y HA 0.285 4.836 4.550 0.002 0.000 0.281 171 Y C 1.703 177.570 175.900 -0.055 0.000 1.174 171 Y CA 0.469 58.523 58.100 -0.076 0.000 1.295 171 Y CB -0.328 38.118 38.460 -0.024 0.000 1.062 171 Y HN 0.686 nan 8.280 nan 0.000 0.522 172 G N -0.815 108.007 108.800 0.037 0.000 2.746 172 G HA2 0.177 4.138 3.960 0.001 0.000 0.685 172 G HA3 0.177 4.138 3.960 0.001 0.000 0.685 172 G C 0.624 175.537 174.900 0.022 0.000 1.350 172 G CA -0.392 44.718 45.100 0.017 0.000 0.837 172 G HN 0.986 nan 8.290 nan 0.000 0.564 173 G N -1.073 107.731 108.800 0.007 0.000 2.203 173 G HA2 0.348 4.309 3.960 0.001 0.000 0.263 173 G HA3 0.348 4.309 3.960 0.001 0.000 0.263 173 G C 1.988 176.884 174.900 -0.006 0.000 1.012 173 G CA 1.117 46.221 45.100 0.007 0.000 0.749 173 G HN 3.166 nan 8.290 nan 0.000 0.512 174 G N -1.286 107.500 108.800 -0.023 0.000 2.176 174 G HA2 -0.231 3.730 3.960 0.001 0.000 0.253 174 G HA3 -0.231 3.730 3.960 0.001 0.000 0.253 174 G C 0.040 174.890 174.900 -0.083 0.000 0.979 174 G CA 0.533 45.608 45.100 -0.042 0.000 0.641 174 G HN 0.807 nan 8.290 nan 0.000 0.530 175 D N 1.235 121.590 120.400 -0.075 0.000 2.517 175 D HA 0.446 5.087 4.640 0.001 0.000 0.220 175 D C 0.279 176.481 176.300 -0.163 0.000 1.158 175 D CA 0.179 54.093 54.000 -0.143 0.000 0.992 175 D CB 1.044 41.853 40.800 0.015 0.000 1.058 175 D HN 0.204 nan 8.370 nan 0.000 0.516 176 V N 1.840 121.590 119.914 -0.273 0.000 2.459 176 V HA 0.401 4.522 4.120 0.001 0.000 0.295 176 V C 0.441 176.185 176.094 -0.584 0.000 1.029 176 V CA -0.955 61.083 62.300 -0.437 0.000 0.874 176 V CB 1.913 33.468 31.823 -0.447 0.000 0.985 176 V HN 0.231 nan 8.190 nan 0.000 0.438 177 V N 2.546 122.089 119.914 -0.619 0.000 2.628 177 V HA 0.746 4.867 4.120 0.001 0.000 0.306 177 V C -1.224 174.510 176.094 -0.599 0.000 1.045 177 V CA -0.707 61.330 62.300 -0.438 0.000 0.905 177 V CB 1.441 33.215 31.823 -0.081 0.000 0.997 177 V HN 0.667 nan 8.190 nan 0.000 0.436 178 Y N 1.492 121.764 120.300 -0.047 0.000 2.587 178 Y HA 0.777 5.328 4.550 0.001 0.000 0.337 178 Y C 1.270 177.181 175.900 0.018 0.000 1.065 178 Y CA -0.125 57.955 58.100 -0.034 0.000 1.126 178 Y CB 1.957 40.398 38.460 -0.032 0.000 1.279 178 Y HN 1.154 nan 8.280 nan 0.000 0.489 179 G N 1.197 110.113 108.800 0.194 0.000 2.198 179 G HA2 -0.230 3.730 3.960 0.001 0.000 0.260 179 G HA3 -0.230 3.730 3.960 0.001 0.000 0.260 179 G C -0.274 174.719 174.900 0.155 0.000 1.025 179 G CA -0.281 44.909 45.100 0.151 0.000 0.769 179 G HN 0.265 nan 8.290 nan 0.000 0.507 180 M N -0.267 119.424 119.600 0.151 0.000 2.255 180 M HA 0.456 4.937 4.480 0.001 0.000 0.336 180 M C 1.043 177.506 176.300 0.272 0.000 1.135 180 M CA -0.854 54.576 55.300 0.218 0.000 1.145 180 M CB 0.647 33.366 32.600 0.198 0.000 1.473 180 M HN 0.096 nan 8.290 nan 0.000 0.462 181 I N 2.000 122.760 120.570 0.315 0.000 2.371 181 I HA 0.278 4.448 4.170 0.001 0.000 0.290 181 I C 0.620 176.931 176.117 0.324 0.000 1.028 181 I CA -0.296 61.169 61.300 0.275 0.000 1.345 181 I CB 0.609 38.757 38.000 0.246 0.000 1.407 181 I HN 0.562 nan 8.210 nan 0.000 0.501 182 R N 5.081 125.701 120.500 0.198 0.000 2.368 182 R HA 0.611 4.951 4.340 0.001 0.000 0.302 182 R C -0.498 175.786 176.300 -0.027 0.000 1.002 182 R CA -0.217 55.874 56.100 -0.016 0.000 0.929 182 R CB 1.403 31.700 30.300 -0.005 0.000 1.073 182 R HN 0.830 nan 8.270 nan 0.000 0.464 183 T N 0.181 114.682 114.554 -0.088 0.000 2.812 183 T HA 0.399 4.750 4.350 0.001 0.000 0.294 183 T C -0.761 173.902 174.700 -0.061 0.000 1.159 183 T CA -1.102 60.985 62.100 -0.022 0.000 1.008 183 T CB 1.415 70.326 68.868 0.071 0.000 1.289 183 T HN 0.702 nan 8.240 nan 0.000 0.514 191 c N 2.118 120.708 118.600 -0.016 0.000 2.411 191 c HA 0.806 5.377 4.570 0.001 0.000 0.358 191 c C -2.368 171.670 174.090 -0.087 0.000 1.349 191 c CA -1.900 54.380 56.329 -0.081 0.000 2.326 191 c CB 0.440 42.851 42.510 -0.164 0.000 2.166 191 c HN 0.679 nan 8.230 nan 0.000 0.609 192 P HA 0.394 nan 4.420 nan 0.000 0.271 192 P C 0.843 178.138 177.300 -0.008 0.000 1.233 192 P CA 2.121 65.213 63.100 -0.014 0.000 0.764 192 P CB 0.491 32.184 31.700 -0.011 0.000 0.825 193 G N 3.440 112.235 108.800 -0.008 0.000 2.278 193 G HA2 -0.192 3.768 3.960 0.001 0.000 0.210 193 G HA3 -0.192 3.768 3.960 0.001 0.000 0.210 193 G C 0.853 175.737 174.900 -0.028 0.000 1.000 193 G CA -0.185 44.902 45.100 -0.021 0.000 0.635 193 G HN 0.430 nan 8.290 nan 0.000 0.495 194 D N 1.252 121.644 120.400 -0.015 0.000 2.323 194 D HA 0.200 4.840 4.640 0.001 0.000 0.209 194 D C 1.443 177.737 176.300 -0.010 0.000 0.973 194 D CA 0.771 54.766 54.000 -0.009 0.000 0.874 194 D CB 0.037 40.838 40.800 0.002 0.000 0.930 194 D HN 0.340 nan 8.370 nan 0.000 0.521 195 S N -0.618 115.082 115.700 0.001 0.000 2.573 195 S HA 0.239 4.710 4.470 0.001 0.000 0.297 195 S C 1.569 176.135 174.600 -0.058 0.000 1.280 195 S CA 0.922 59.132 58.200 0.015 0.000 1.061 195 S CB 0.655 63.927 63.200 0.120 0.000 0.812 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.531 111.301 108.800 -0.050 0.000 2.234 196 G HA2 -0.218 3.743 3.960 0.001 0.000 0.260 196 G HA3 -0.218 3.743 3.960 0.001 0.000 0.260 196 G C 0.470 175.344 174.900 -0.042 0.000 0.987 196 G CA 0.082 45.146 45.100 -0.059 0.000 0.625 196 G HN 1.163 nan 8.290 nan 0.000 0.532 197 G N 1.061 109.843 108.800 -0.030 0.000 2.614 197 G HA2 0.511 4.471 3.960 0.001 0.000 0.239 197 G HA3 0.511 4.471 3.960 0.001 0.000 0.239 197 G C -1.596 173.288 174.900 -0.026 0.000 1.240 197 G CA -0.003 45.065 45.100 -0.054 0.000 0.842 197 G HN 0.375 nan 8.290 nan 0.000 0.584 198 P HA 0.235 nan 4.420 nan 0.000 0.278 198 P C -0.854 176.518 177.300 0.121 0.000 1.238 198 P CA -0.493 62.434 63.100 -0.288 0.000 0.794 198 P CB 1.723 32.910 31.700 -0.856 0.000 0.955 199 L N 5.237 126.598 121.223 0.229 0.000 2.319 199 L HA 0.501 4.841 4.340 0.001 0.000 0.281 199 L C -0.908 176.119 176.870 0.261 0.000 1.005 199 L CA -0.751 54.114 54.840 0.042 0.000 0.828 199 L CB 0.553 42.356 42.059 -0.426 0.000 1.227 199 L HN 0.363 nan 8.230 nan 0.000 0.415 200 Y N 1.720 122.044 120.300 0.041 0.000 2.665 200 Y HA 0.831 5.382 4.550 0.001 0.000 0.336 200 Y C -0.750 175.152 175.900 0.003 0.000 1.085 200 Y CA -1.536 56.613 58.100 0.082 0.000 1.096 200 Y CB 1.681 40.236 38.460 0.157 0.000 1.301 200 Y HN 0.426 nan 8.280 nan 0.000 0.493 201 S N 1.589 117.351 115.700 0.103 0.000 2.496 201 S HA 0.614 5.085 4.470 0.001 0.000 0.221 201 S C -0.192 174.463 174.600 0.091 0.000 1.260 201 S CA 0.173 58.364 58.200 -0.015 0.000 1.181 201 S CB -0.508 62.673 63.200 -0.032 0.000 1.136 201 S HN 2.009 nan 8.310 nan 0.000 0.467 208 R N 1.457 122.006 120.500 0.081 0.000 2.346 208 R HA 0.821 5.161 4.340 0.001 0.000 0.311 208 R C -0.061 176.271 176.300 0.054 0.000 0.983 208 R CA -0.410 55.709 56.100 0.032 0.000 0.880 208 R CB 1.620 31.931 30.300 0.018 0.000 1.100 208 R HN 0.394 nan 8.270 nan 0.000 0.453 209 A N 4.090 126.851 122.820 -0.098 0.000 2.366 209 A HA 0.277 4.597 4.320 0.001 0.000 0.272 209 A C 0.721 178.236 177.584 -0.116 0.000 1.135 209 A CA -0.378 51.508 52.037 -0.252 0.000 0.804 209 A CB 0.222 18.616 19.000 -1.009 0.000 1.064 209 A HN 0.701 nan 8.150 nan 0.000 0.499 210 I N 1.353 121.962 120.570 0.064 0.000 3.673 210 I HA 0.267 4.438 4.170 0.001 0.000 0.281 210 I C 1.201 177.381 176.117 0.105 0.000 1.182 210 I CA 1.277 62.604 61.300 0.045 0.000 1.391 210 I CB -0.748 37.260 38.000 0.012 0.000 1.383 210 I HN 0.704 nan 8.210 nan 0.000 0.456 211 G N 1.179 110.120 108.800 0.235 0.000 2.663 211 G HA2 0.670 4.631 3.960 0.001 0.000 0.299 211 G HA3 0.670 4.631 3.960 0.001 0.000 0.299 211 G C -1.844 173.335 174.900 0.466 0.000 1.372 211 G CA -0.465 44.824 45.100 0.315 0.000 0.781 211 G HN -0.037 nan 8.290 nan 0.000 0.491 212 L N 0.668 122.169 121.223 0.465 0.000 2.385 212 L HA 0.446 4.787 4.340 0.001 0.000 0.273 212 L C 0.112 177.215 176.870 0.388 0.000 0.990 212 L CA -0.824 54.248 54.840 0.386 0.000 0.821 212 L CB 2.381 44.615 42.059 0.292 0.000 1.279 212 L HN 0.467 nan 8.230 nan 0.000 0.412 213 T N 0.577 115.299 114.554 0.280 0.000 2.867 213 T HA 0.013 4.363 4.350 0.001 0.000 0.297 213 T C 0.818 175.506 174.700 -0.019 0.000 0.989 213 T CA 0.232 62.302 62.100 -0.050 0.000 1.159 213 T CB 1.309 70.168 68.868 -0.015 0.000 0.928 213 T HN 0.758 nan 8.240 nan 0.000 0.538 214 S N 2.160 117.814 115.700 -0.077 0.000 2.620 214 S HA 0.595 5.065 4.470 0.001 0.000 0.234 214 S C 0.859 175.498 174.600 0.065 0.000 1.064 214 S CA 0.649 58.929 58.200 0.134 0.000 0.920 214 S CB 0.061 63.410 63.200 0.249 0.000 0.826 214 S HN 1.081 nan 8.310 nan 0.000 0.557 215 G N -1.460 107.386 108.800 0.077 0.000 2.321 215 G HA2 0.521 4.481 3.960 0.001 0.000 0.296 215 G HA3 0.521 4.481 3.960 0.001 0.000 0.296 215 G C -0.251 174.794 174.900 0.243 0.000 1.287 215 G CA 0.040 45.206 45.100 0.111 0.000 0.846 215 G HN 1.236 nan 8.290 nan 0.000 0.508 216 G N -1.378 107.580 108.800 0.263 0.000 2.455 216 G HA2 0.750 4.710 3.960 0.001 0.000 0.223 216 G HA3 0.750 4.710 3.960 0.001 0.000 0.223 216 G C -0.370 174.627 174.900 0.162 0.000 1.226 216 G CA 1.052 46.323 45.100 0.285 0.000 0.948 216 G HN 2.260 nan 8.290 nan 0.000 0.478 217 S N -1.496 114.262 115.700 0.096 0.000 2.697 217 S HA 0.960 5.431 4.470 0.001 0.000 0.289 217 S C 0.619 175.229 174.600 0.017 0.000 1.149 217 S CA 0.510 58.745 58.200 0.058 0.000 0.850 217 S CB 1.410 64.652 63.200 0.070 0.000 1.151 217 S HN 2.898 nan 8.310 nan 0.000 0.491 218 G N 1.090 109.896 108.800 0.011 0.000 2.642 218 G HA2 0.093 4.054 3.960 0.001 0.000 0.231 218 G HA3 0.093 4.054 3.960 0.001 0.000 0.231 218 G C -0.701 174.189 174.900 -0.017 0.000 1.338 218 G CA 0.261 45.358 45.100 -0.004 0.000 0.883 218 G HN 2.066 nan 8.290 nan 0.000 0.570 219 N N -3.703 114.981 118.700 -0.028 0.000 3.106 219 N HA 0.488 5.229 4.740 0.001 0.000 0.253 219 N C 0.553 176.025 175.510 -0.064 0.000 1.506 219 N CA 0.065 53.089 53.050 -0.044 0.000 0.876 219 N CB 0.678 39.147 38.487 -0.030 0.000 1.452 219 N HN 0.796 nan 8.380 nan 0.000 0.542 220 c N -0.984 117.559 118.600 -0.095 0.000 2.456 220 c HA 0.134 4.705 4.570 0.001 0.000 0.279 220 c C 2.524 176.592 174.090 -0.035 0.000 1.427 220 c CA 1.001 57.255 56.329 -0.125 0.000 1.778 220 c CB -1.345 41.011 42.510 -0.257 0.000 1.842 220 c HN 0.801 nan 8.230 nan 0.000 0.531 221 S N 0.946 116.635 115.700 -0.018 0.000 2.356 221 S HA -0.069 4.402 4.470 0.001 0.000 0.219 221 S C 1.962 176.564 174.600 0.002 0.000 1.036 221 S CA 1.763 59.965 58.200 0.003 0.000 0.965 221 S CB -0.088 63.114 63.200 0.004 0.000 0.864 221 S HN 0.644 nan 8.310 nan 0.000 0.471 222 S N 0.435 116.132 115.700 -0.004 0.000 2.528 222 S HA 0.498 4.969 4.470 0.001 0.000 0.219 222 S C 0.897 175.494 174.600 -0.005 0.000 0.985 222 S CA 0.274 58.472 58.200 -0.002 0.000 0.914 222 S CB 0.117 63.316 63.200 -0.002 0.000 0.776 222 S HN 1.021 nan 8.310 nan 0.000 0.526 223 G N -0.239 108.553 108.800 -0.013 0.000 2.663 223 G HA2 0.394 4.355 3.960 0.001 0.000 0.686 223 G HA3 0.394 4.355 3.960 0.001 0.000 0.686 223 G C -0.399 174.488 174.900 -0.022 0.000 1.246 223 G CA -0.697 44.393 45.100 -0.016 0.000 0.795 223 G HN 0.869 nan 8.290 nan 0.000 0.627 224 G N -1.321 107.462 108.800 -0.029 0.000 2.619 224 G HA2 0.900 4.861 3.960 0.001 0.000 0.305 224 G HA3 0.900 4.861 3.960 0.001 0.000 0.305 224 G C -0.974 173.897 174.900 -0.049 0.000 1.330 224 G CA 0.573 45.654 45.100 -0.033 0.000 0.789 224 G HN 1.331 nan 8.290 nan 0.000 0.487 225 T N 0.837 115.349 114.554 -0.071 0.000 2.841 225 T HA 0.687 5.038 4.350 0.001 0.000 0.285 225 T C -0.667 173.902 174.700 -0.220 0.000 0.991 225 T CA -0.220 61.784 62.100 -0.161 0.000 0.966 225 T CB 1.613 70.369 68.868 -0.186 0.000 0.962 225 T HN 0.531 nan 8.240 nan 0.000 0.438 226 T N 3.236 117.635 114.554 -0.258 0.000 2.863 226 T HA 0.657 5.007 4.350 0.001 0.000 0.285 226 T C -0.890 173.563 174.700 -0.412 0.000 1.009 226 T CA -0.501 61.439 62.100 -0.266 0.000 0.989 226 T CB 0.689 69.450 68.868 -0.179 0.000 1.004 226 T HN 0.324 nan 8.240 nan 0.000 0.455 227 F N 1.970 121.807 119.950 -0.189 0.000 2.450 227 F HA 0.723 5.251 4.527 0.001 0.000 0.332 227 F C -0.393 175.228 175.800 -0.298 0.000 1.093 227 F CA -1.008 56.953 58.000 -0.065 0.000 1.003 227 F CB 1.113 40.112 39.000 -0.002 0.000 1.151 227 F HN 0.428 nan 8.300 nan 0.000 0.474 228 F N 0.424 120.541 119.950 0.279 0.000 2.563 228 F HA 0.428 4.956 4.527 0.001 0.000 0.316 228 F C -0.269 175.666 175.800 0.226 0.000 1.076 228 F CA -1.174 56.960 58.000 0.223 0.000 0.921 228 F CB 1.807 40.903 39.000 0.161 0.000 1.209 228 F HN 0.282 nan 8.300 nan 0.000 0.462 229 Q N 4.102 124.137 119.800 0.392 0.000 2.279 229 Q HA 0.422 4.763 4.340 0.001 0.000 0.256 229 Q C -2.773 173.405 176.000 0.297 0.000 0.937 229 Q CA -1.966 54.034 55.803 0.329 0.000 0.933 229 Q CB 1.376 30.320 28.738 0.343 0.000 1.189 229 Q HN 0.147 nan 8.270 nan 0.000 0.417 230 P HA -0.092 nan 4.420 nan 0.000 0.263 230 P C 0.128 177.494 177.300 0.110 0.000 1.195 230 P CA 0.083 63.276 63.100 0.154 0.000 0.762 230 P CB 0.983 32.751 31.700 0.113 0.000 0.799 231 V N 3.859 123.825 119.914 0.086 0.000 2.626 231 V HA -0.196 3.924 4.120 0.001 0.000 0.252 231 V C 2.037 178.085 176.094 -0.077 0.000 1.067 231 V CA 2.787 65.101 62.300 0.023 0.000 1.081 231 V CB -1.259 30.563 31.823 -0.001 0.000 0.686 231 V HN 0.693 nan 8.190 nan 0.000 0.468 232 T N -2.233 112.283 114.554 -0.064 0.000 2.759 232 T HA -0.270 4.081 4.350 0.001 0.000 0.269 232 T C 1.636 176.262 174.700 -0.123 0.000 1.042 232 T CA 1.881 63.929 62.100 -0.086 0.000 1.140 232 T CB -0.529 68.308 68.868 -0.053 0.000 0.864 232 T HN 0.645 nan 8.240 nan 0.000 0.455 233 E N 1.870 122.001 120.200 -0.116 0.000 2.110 233 E HA 0.067 4.418 4.350 0.001 0.000 0.193 233 E C 2.100 178.436 176.600 -0.441 0.000 0.988 233 E CA 0.835 57.134 56.400 -0.168 0.000 0.804 233 E CB -0.306 29.373 29.700 -0.035 0.000 0.745 233 E HN 0.676 nan 8.360 nan 0.000 0.458 234 A N 1.150 123.612 122.820 -0.596 0.000 2.223 234 A HA 0.061 4.381 4.320 0.001 0.000 0.222 234 A C 1.712 178.977 177.584 -0.532 0.000 1.317 234 A CA 0.090 51.541 52.037 -0.977 0.000 0.985 234 A CB -0.777 17.827 19.000 -0.661 0.000 0.858 234 A HN 0.118 nan 8.150 nan 0.000 0.496 235 V N -1.180 118.618 119.914 -0.194 0.000 2.201 235 V HA -0.519 3.602 4.120 0.001 0.000 0.170 235 V C 2.766 178.751 176.094 -0.182 0.000 1.468 235 V CA 2.783 64.993 62.300 -0.151 0.000 1.623 235 V CB -1.732 30.016 31.823 -0.124 0.000 1.261 235 V HN 0.825 nan 8.190 nan 0.000 0.584 236 A N -2.019 120.607 122.820 -0.323 0.000 1.940 236 A HA -0.201 4.119 4.320 0.001 0.000 0.219 236 A C 1.711 179.119 177.584 -0.294 0.000 1.176 236 A CA 2.460 54.274 52.037 -0.371 0.000 0.631 236 A CB -0.481 18.161 19.000 -0.596 0.000 0.814 236 A HN 0.741 nan 8.150 nan 0.000 0.446 237 Y N -1.093 119.129 120.300 -0.130 0.000 2.457 237 Y HA 0.385 4.936 4.550 0.002 0.000 0.263 237 Y C 1.758 177.566 175.900 -0.154 0.000 1.164 237 Y CA -0.539 57.468 58.100 -0.155 0.000 1.274 237 Y CB -0.560 37.759 38.460 -0.235 0.000 1.097 237 Y HN 0.410 nan 8.280 nan 0.000 0.523 238 G N 1.193 109.990 108.800 -0.005 0.000 2.273 238 G HA2 -0.192 3.768 3.960 0.001 0.000 0.280 238 G HA3 -0.192 3.768 3.960 0.001 0.000 0.280 238 G C 0.031 174.917 174.900 -0.024 0.000 1.047 238 G CA 0.399 45.487 45.100 -0.020 0.000 0.869 238 G HN 0.429 nan 8.290 nan 0.000 0.502 239 V N -3.790 116.108 119.914 -0.026 0.000 3.103 239 V HA 0.999 5.120 4.120 0.001 0.000 0.318 239 V C 0.269 176.366 176.094 0.005 0.000 1.114 239 V CA -0.439 61.853 62.300 -0.013 0.000 1.020 239 V CB 2.157 33.960 31.823 -0.034 0.000 1.085 239 V HN 0.675 nan 8.190 nan 0.000 0.446 240 S N 0.195 115.921 115.700 0.044 0.000 2.569 240 S HA 0.736 5.207 4.470 0.001 0.000 0.280 240 S C -0.339 174.332 174.600 0.118 0.000 1.111 240 S CA -0.326 57.903 58.200 0.047 0.000 0.887 240 S CB 1.793 65.016 63.200 0.040 0.000 1.095 240 S HN 1.537 nan 8.310 nan 0.000 0.476 241 V N 1.164 121.109 119.914 0.051 0.000 3.133 241 V HA 0.781 4.901 4.120 0.001 0.000 0.305 241 V C -0.630 175.554 176.094 0.150 0.000 1.084 241 V CA -0.120 62.202 62.300 0.037 0.000 1.089 241 V CB -0.084 31.663 31.823 -0.126 0.000 1.073 241 V HN 0.983 nan 8.190 nan 0.000 0.477 242 Y N 0.000 120.334 120.300 0.056 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.136 58.100 0.061 0.000 1.940 242 Y CB 0.000 38.518 38.460 0.097 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758