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 1m2x_1_C DATA FIRST_RESID 41 DATA SEQUENCE DVKIEXKLKD NLYVYTTYNT FNGTXKYAAN AVYLVTDKGV VVIDCPWGED DATA SEQUENCE KFKSFTDEIY XKKHGKKXVI MNIATHSHDD RAGGLEYFGK IXGAKTYSTK DATA SEQUENCE MTDSILAKEN XXXXXXXXXX XXXXXXKPRA QYTFDNNKSF KVGKSEFQVY DATA SEQUENCE YPGKGHTADN VVVWFXXXPK EXXXKVLVGG CIIKSADSKD LGYIGEAYVN DATA SEQUENCE DWTQSVHNIQ QKFSGAQYVV AGHDDXXXXX XXXXXXWKDQ RSIQHTLDLI DATA SEQUENCE NEYQQ 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 41 D HA 0.000 nan 4.640 nan 0.000 0.175 41 D C 0.000 176.459 176.300 0.266 0.000 2.045 41 D CA 0.000 54.109 54.000 0.182 0.000 0.868 41 D CB 0.000 40.902 40.800 0.170 0.000 0.688 42 V N 3.381 123.452 119.914 0.262 0.000 2.524 42 V HA 0.470 4.590 4.120 -0.000 0.000 0.297 42 V C -0.302 175.978 176.094 0.310 0.000 1.035 42 V CA -0.881 61.603 62.300 0.307 0.000 0.867 42 V CB 1.703 33.728 31.823 0.335 0.000 1.004 42 V HN 0.554 nan 8.190 nan 0.000 0.426 43 K N 5.091 125.694 120.400 0.337 0.000 2.211 43 K HA 0.740 5.060 4.320 -0.000 0.000 0.275 43 K C -1.246 175.542 176.600 0.313 0.000 1.024 43 K CA -0.467 56.005 56.287 0.307 0.000 0.887 43 K CB 1.042 33.745 32.500 0.339 0.000 1.084 43 K HN 0.675 nan 8.250 nan 0.000 0.463 44 I N 3.872 124.615 120.570 0.288 0.000 2.466 44 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 44 I C -0.364 175.909 176.117 0.261 0.000 1.026 44 I CA -0.587 60.902 61.300 0.314 0.000 1.078 44 I CB 1.990 40.201 38.000 0.351 0.000 1.249 44 I HN 0.684 nan 8.210 nan 0.000 0.429 48 L N 2.956 123.917 121.223 -0.437 0.000 2.265 48 L HA 0.430 4.770 4.340 -0.000 0.000 0.195 48 L C -0.546 176.161 176.870 -0.272 0.000 1.083 48 L CA 1.514 56.130 54.840 -0.373 0.000 0.798 48 L CB 0.081 41.852 42.059 -0.480 0.000 0.989 48 L HN 0.612 nan 8.230 nan 0.000 0.472 49 K N 0.022 120.237 120.400 -0.309 0.000 2.589 49 K HA 0.338 4.658 4.320 -0.000 0.000 0.253 49 K C -0.525 175.933 176.600 -0.237 0.000 0.974 49 K CA -0.025 56.154 56.287 -0.181 0.000 0.835 49 K CB 0.662 33.122 32.500 -0.067 0.000 1.272 49 K HN 0.295 nan 8.250 nan 0.000 0.444 50 D N 1.831 122.124 120.400 -0.180 0.000 3.996 50 D HA -0.291 4.349 4.640 -0.000 0.000 0.140 50 D C -0.057 176.113 176.300 -0.218 0.000 0.829 50 D CA 1.481 55.392 54.000 -0.147 0.000 1.111 50 D CB -0.503 40.238 40.800 -0.099 0.000 0.516 50 D HN 0.733 nan 8.370 nan 0.000 0.517 51 N N 0.856 119.457 118.700 -0.165 0.000 2.251 51 N HA 0.186 4.926 4.740 -0.000 0.000 0.217 51 N C -0.103 175.302 175.510 -0.176 0.000 1.124 51 N CA -0.055 52.942 53.050 -0.089 0.000 0.843 51 N CB 0.457 38.954 38.487 0.016 0.000 1.024 51 N HN 0.210 nan 8.380 nan 0.000 0.501 52 L N 1.137 122.100 121.223 -0.433 0.000 2.296 52 L HA 0.401 4.741 4.340 -0.000 0.000 0.286 52 L C -1.327 175.119 176.870 -0.708 0.000 1.023 52 L CA -0.686 53.849 54.840 -0.509 0.000 0.812 52 L CB 0.432 42.137 42.059 -0.590 0.000 1.223 52 L HN -0.060 nan 8.230 nan 0.000 0.421 53 Y N 3.409 123.343 120.300 -0.611 0.000 2.485 53 Y HA 0.647 5.197 4.550 -0.000 0.000 0.345 53 Y C -0.226 175.344 175.900 -0.549 0.000 0.998 53 Y CA -0.977 56.753 58.100 -0.617 0.000 1.059 53 Y CB 2.044 39.944 38.460 -0.934 0.000 1.234 53 Y HN 0.242 nan 8.280 nan 0.000 0.461 54 V N 3.782 123.554 119.914 -0.238 0.000 2.398 54 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 54 V C -0.961 175.136 176.094 0.005 0.000 1.026 54 V CA -0.941 61.192 62.300 -0.278 0.000 0.868 54 V CB 0.462 31.968 31.823 -0.529 0.000 0.982 54 V HN 0.676 nan 8.190 nan 0.000 0.443 55 Y N 1.926 122.199 120.300 -0.046 0.000 2.468 55 Y HA 0.889 5.439 4.550 -0.000 0.000 0.342 55 Y C -0.267 175.631 175.900 -0.004 0.000 1.021 55 Y CA -0.833 57.325 58.100 0.097 0.000 1.079 55 Y CB 1.988 40.639 38.460 0.318 0.000 1.226 55 Y HN 0.459 nan 8.280 nan 0.000 0.460 56 T N 2.803 117.424 114.554 0.113 0.000 2.886 56 T HA 0.593 4.943 4.350 -0.000 0.000 0.292 56 T C -0.601 174.025 174.700 -0.123 0.000 1.012 56 T CA -0.760 61.285 62.100 -0.091 0.000 0.982 56 T CB 1.520 70.351 68.868 -0.062 0.000 1.018 56 T HN 0.924 nan 8.240 nan 0.000 0.451 57 T N 0.027 114.436 114.554 -0.242 0.000 2.907 57 T HA 0.795 5.145 4.350 -0.000 0.000 0.290 57 T C -1.477 172.986 174.700 -0.394 0.000 1.066 57 T CA -0.834 61.170 62.100 -0.159 0.000 1.012 57 T CB 1.197 70.137 68.868 0.120 0.000 1.184 57 T HN 0.463 nan 8.240 nan 0.000 0.522 58 Y N 0.131 120.569 120.300 0.230 0.000 2.462 58 Y HA 0.714 5.264 4.550 -0.000 0.000 0.346 58 Y C 0.135 176.079 175.900 0.074 0.000 0.976 58 Y CA -1.050 57.175 58.100 0.209 0.000 1.044 58 Y CB 2.127 40.670 38.460 0.138 0.000 1.230 58 Y HN 0.683 nan 8.280 nan 0.000 0.455 59 N N 0.645 119.417 118.700 0.120 0.000 2.397 59 N HA 0.309 5.049 4.740 -0.000 0.000 0.291 59 N C -1.691 173.782 175.510 -0.062 0.000 1.065 59 N CA -0.446 52.459 53.050 -0.241 0.000 0.884 59 N CB 1.946 39.839 38.487 -0.990 0.000 1.551 59 N HN 0.608 nan 8.380 nan 0.000 0.487 60 T N 3.360 117.824 114.554 -0.151 0.000 2.744 60 T HA 0.466 4.816 4.350 -0.000 0.000 0.291 60 T C -0.509 174.073 174.700 -0.197 0.000 0.957 60 T CA -0.016 62.043 62.100 -0.068 0.000 1.002 60 T CB -0.039 68.776 68.868 -0.088 0.000 0.919 60 T HN 0.211 nan 8.240 nan 0.000 0.468 61 F N 3.547 123.477 119.950 -0.033 0.000 2.403 61 F HA 0.364 4.891 4.527 -0.000 0.000 0.355 61 F C 0.842 176.647 175.800 0.009 0.000 1.119 61 F CA -1.221 56.789 58.000 0.017 0.000 1.007 61 F CB 0.741 39.833 39.000 0.155 0.000 1.194 61 F HN 0.511 nan 8.300 nan 0.000 0.443 62 N N 2.662 121.415 118.700 0.088 0.000 2.725 62 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 62 N C 1.128 176.658 175.510 0.032 0.000 1.031 62 N CA 1.200 54.286 53.050 0.061 0.000 0.720 62 N CB -1.057 37.495 38.487 0.108 0.000 0.930 62 N HN 1.128 nan 8.380 nan 0.000 0.543 63 G N -2.727 106.071 108.800 -0.003 0.000 2.241 63 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 63 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 63 G C 0.411 175.283 174.900 -0.047 0.000 0.998 63 G CA 0.779 45.866 45.100 -0.022 0.000 0.621 63 G HN 0.555 nan 8.290 nan 0.000 0.519 67 Y N 1.150 121.613 120.300 0.272 0.000 2.320 67 Y HA 0.605 5.155 4.550 0.000 0.000 0.324 67 Y C 0.546 176.741 175.900 0.492 0.000 1.190 67 Y CA -0.180 58.141 58.100 0.368 0.000 1.215 67 Y CB 1.973 40.679 38.460 0.410 0.000 1.221 67 Y HN 0.594 nan 8.280 nan 0.000 0.486 68 A N 1.748 124.967 122.820 0.665 0.000 2.325 68 A HA 0.891 5.211 4.320 -0.000 0.000 0.333 68 A C -1.019 176.820 177.584 0.425 0.000 1.155 68 A CA -0.502 51.758 52.037 0.371 0.000 0.814 68 A CB 0.610 19.759 19.000 0.249 0.000 1.206 68 A HN 0.808 nan 8.150 nan 0.000 0.482 69 A N 2.640 125.569 122.820 0.181 0.000 2.330 69 A HA 0.678 4.997 4.320 -0.000 0.000 0.313 69 A C -0.695 176.732 177.584 -0.262 0.000 1.124 69 A CA -0.802 51.168 52.037 -0.112 0.000 0.774 69 A CB 0.668 19.596 19.000 -0.119 0.000 1.198 69 A HN 0.775 nan 8.150 nan 0.000 0.465 70 N N 0.823 119.309 118.700 -0.356 0.000 2.361 70 N HA 0.766 5.506 4.740 -0.000 0.000 0.302 70 N C -0.287 174.887 175.510 -0.560 0.000 1.074 70 N CA -0.034 52.769 53.050 -0.411 0.000 0.850 70 N CB 2.205 40.516 38.487 -0.294 0.000 1.228 70 N HN 0.887 nan 8.380 nan 0.000 0.491 71 A N 0.354 122.698 122.820 -0.793 0.000 2.534 71 A HA 0.796 5.116 4.320 -0.000 0.000 0.300 71 A C -1.035 176.154 177.584 -0.658 0.000 1.223 71 A CA -0.581 51.005 52.037 -0.753 0.000 0.666 71 A CB 0.929 19.402 19.000 -0.878 0.000 1.316 71 A HN 0.479 nan 8.150 nan 0.000 0.468 72 V N -2.549 117.199 119.914 -0.276 0.000 3.159 72 V HA 0.936 5.056 4.120 -0.000 0.000 0.308 72 V C -1.134 175.089 176.094 0.215 0.000 1.190 72 V CA -0.752 61.489 62.300 -0.098 0.000 1.037 72 V CB 1.363 32.976 31.823 -0.349 0.000 1.060 72 V HN 1.905 nan 8.190 nan 0.000 0.437 73 Y N 1.849 122.221 120.300 0.120 0.000 2.524 73 Y HA 0.898 5.448 4.550 -0.000 0.000 0.347 73 Y C -1.486 174.385 175.900 -0.048 0.000 1.005 73 Y CA -1.881 56.249 58.100 0.050 0.000 1.025 73 Y CB 1.869 40.392 38.460 0.105 0.000 1.275 73 Y HN 0.867 nan 8.280 nan 0.000 0.460 74 L N 3.545 124.843 121.223 0.125 0.000 2.333 74 L HA 0.775 5.115 4.340 -0.000 0.000 0.280 74 L C -1.480 175.448 176.870 0.097 0.000 1.004 74 L CA -0.811 54.047 54.840 0.030 0.000 0.820 74 L CB 1.863 43.902 42.059 -0.033 0.000 1.247 74 L HN 0.667 nan 8.230 nan 0.000 0.416 75 V N 4.265 124.226 119.914 0.078 0.000 2.406 75 V HA 0.577 4.697 4.120 -0.000 0.000 0.272 75 V C 0.527 176.633 176.094 0.020 0.000 1.043 75 V CA 0.032 62.330 62.300 -0.005 0.000 0.915 75 V CB 0.949 32.706 31.823 -0.110 0.000 0.988 75 V HN 0.947 nan 8.190 nan 0.000 0.466 76 T N 0.015 114.583 114.554 0.023 0.000 2.910 76 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 76 T C 0.694 175.411 174.700 0.028 0.000 1.050 76 T CA -0.157 61.968 62.100 0.040 0.000 1.011 76 T CB 1.727 70.636 68.868 0.067 0.000 1.195 76 T HN 0.638 nan 8.240 nan 0.000 0.540 77 D N -0.355 120.063 120.400 0.031 0.000 2.350 77 D HA -0.008 4.632 4.640 -0.000 0.000 0.216 77 D C 1.346 177.661 176.300 0.025 0.000 0.968 77 D CA 0.560 54.575 54.000 0.025 0.000 0.894 77 D CB 0.040 40.854 40.800 0.024 0.000 0.909 77 D HN 0.341 nan 8.370 nan 0.000 0.520 78 K N -0.185 120.233 120.400 0.030 0.000 2.354 78 K HA 0.397 4.717 4.320 -0.000 0.000 0.194 78 K C 1.059 177.676 176.600 0.029 0.000 1.038 78 K CA 0.582 56.888 56.287 0.031 0.000 1.052 78 K CB 1.346 33.869 32.500 0.039 0.000 0.861 78 K HN 0.312 nan 8.250 nan 0.000 0.535 79 G N 0.026 108.839 108.800 0.022 0.000 2.357 79 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.289 79 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.289 79 G C -1.631 173.266 174.900 -0.006 0.000 1.302 79 G CA -0.883 44.221 45.100 0.008 0.000 0.936 79 G HN -0.158 nan 8.290 nan 0.000 0.513 80 V N 0.085 119.977 119.914 -0.037 0.000 2.439 80 V HA 0.589 4.709 4.120 -0.000 0.000 0.282 80 V C 0.374 176.442 176.094 -0.044 0.000 1.039 80 V CA -0.652 61.610 62.300 -0.063 0.000 0.913 80 V CB 1.397 33.114 31.823 -0.177 0.000 0.983 80 V HN 0.752 nan 8.190 nan 0.000 0.460 81 V N 5.755 125.661 119.914 -0.012 0.000 2.370 81 V HA 0.394 4.514 4.120 -0.000 0.000 0.279 81 V C -0.088 175.980 176.094 -0.044 0.000 1.029 81 V CA -0.462 61.816 62.300 -0.037 0.000 0.870 81 V CB 1.714 33.513 31.823 -0.040 0.000 0.984 81 V HN 0.614 nan 8.190 nan 0.000 0.451 82 V N 6.267 126.111 119.914 -0.117 0.000 2.398 82 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 82 V C -0.070 175.979 176.094 -0.075 0.000 1.026 82 V CA -0.570 61.692 62.300 -0.063 0.000 0.868 82 V CB 1.728 33.395 31.823 -0.260 0.000 0.982 82 V HN 0.568 nan 8.190 nan 0.000 0.443 83 I N 4.342 124.941 120.570 0.048 0.000 2.353 83 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 83 I C 0.530 176.686 176.117 0.065 0.000 0.992 83 I CA 0.234 61.536 61.300 0.003 0.000 1.268 83 I CB 0.870 38.857 38.000 -0.023 0.000 1.387 83 I HN 0.717 nan 8.210 nan 0.000 0.478 84 D N 3.322 123.738 120.400 0.027 0.000 3.369 84 D HA -0.221 4.419 4.640 -0.000 0.000 0.217 84 D C -0.213 176.187 176.300 0.167 0.000 1.532 84 D CA 1.237 55.262 54.000 0.041 0.000 1.126 84 D CB -0.412 40.352 40.800 -0.061 0.000 0.683 84 D HN 0.829 nan 8.370 nan 0.000 0.827 85 C N -3.611 115.805 119.300 0.193 0.000 3.306 85 C HA 0.661 5.121 4.460 -0.000 0.000 0.335 85 C C -2.957 172.212 174.990 0.298 0.000 1.382 85 C CA -1.423 57.787 59.018 0.320 0.000 1.254 85 C CB 1.126 29.073 27.740 0.344 0.000 1.555 85 C HN 0.450 nan 8.230 nan 0.000 0.463 86 P HA 0.103 nan 4.420 nan 0.000 0.269 86 P C -0.921 176.586 177.300 0.344 0.000 1.215 86 P CA 0.317 63.571 63.100 0.257 0.000 0.780 86 P CB 0.314 32.118 31.700 0.174 0.000 0.898 87 W N 4.387 125.729 121.300 0.070 0.000 2.247 87 W HA 0.507 5.167 4.660 -0.000 0.000 0.394 87 W C 0.009 176.527 176.519 -0.003 0.000 0.939 87 W CA 0.228 57.617 57.345 0.075 0.000 1.548 87 W CB -0.838 28.690 29.460 0.113 0.000 1.610 87 W HN 0.570 nan 8.180 nan 0.000 0.336 88 G N 3.891 112.767 108.800 0.127 0.000 2.873 88 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.507 88 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.507 88 G C 0.517 175.041 174.900 -0.627 0.000 1.440 88 G CA -0.225 44.773 45.100 -0.170 0.000 1.016 88 G HN 0.453 nan 8.290 nan 0.000 0.615 89 E N 1.055 120.829 120.200 -0.710 0.000 2.153 89 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 89 E C 1.421 177.510 176.600 -0.852 0.000 0.988 89 E CA 1.354 57.026 56.400 -1.213 0.000 0.811 89 E CB -0.107 29.357 29.700 -0.393 0.000 0.746 89 E HN 0.566 nan 8.360 nan 0.000 0.466 90 D N 1.376 121.502 120.400 -0.456 0.000 2.371 90 D HA -0.112 4.528 4.640 -0.000 0.000 0.234 90 D C 0.870 177.020 176.300 -0.250 0.000 1.049 90 D CA 0.481 54.315 54.000 -0.276 0.000 0.907 90 D CB 0.045 40.741 40.800 -0.173 0.000 0.891 90 D HN 0.303 nan 8.370 nan 0.000 0.531 91 K N -1.080 119.096 120.400 -0.372 0.000 2.438 91 K HA 0.157 4.477 4.320 -0.000 0.000 0.206 91 K C 0.893 177.437 176.600 -0.092 0.000 1.081 91 K CA -0.412 55.770 56.287 -0.176 0.000 1.053 91 K CB 0.317 32.762 32.500 -0.092 0.000 0.908 91 K HN -0.103 nan 8.250 nan 0.000 0.556 92 F N 2.098 121.896 119.950 -0.253 0.000 2.102 92 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 92 F C 2.334 177.874 175.800 -0.433 0.000 1.105 92 F CA 1.126 58.810 58.000 -0.525 0.000 1.239 92 F CB -0.574 37.673 39.000 -1.255 0.000 0.991 92 F HN -0.110 nan 8.300 nan 0.000 0.474 93 K N 0.554 120.858 120.400 -0.160 0.000 2.057 93 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 93 K C 2.149 178.785 176.600 0.059 0.000 1.049 93 K CA 1.603 57.898 56.287 0.013 0.000 0.931 93 K CB -0.613 31.910 32.500 0.037 0.000 0.714 93 K HN 0.065 nan 8.250 nan 0.000 0.440 94 S N 0.205 115.938 115.700 0.055 0.000 2.370 94 S HA -0.120 4.350 4.470 -0.000 0.000 0.226 94 S C 1.587 176.271 174.600 0.139 0.000 1.033 94 S CA 1.255 59.505 58.200 0.084 0.000 1.011 94 S CB -0.527 62.722 63.200 0.081 0.000 0.852 94 S HN 0.422 nan 8.310 nan 0.000 0.457 95 F N 3.111 123.073 119.950 0.020 0.000 2.075 95 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 95 F C 2.663 178.464 175.800 0.002 0.000 1.113 95 F CA 1.949 59.957 58.000 0.013 0.000 1.218 95 F CB -1.263 37.753 39.000 0.028 0.000 0.984 95 F HN 0.298 nan 8.300 nan 0.000 0.472 96 T N -2.634 111.846 114.554 -0.124 0.000 2.915 96 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 96 T C 1.596 176.228 174.700 -0.113 0.000 1.071 96 T CA 1.315 63.291 62.100 -0.206 0.000 1.132 96 T CB -0.608 68.308 68.868 0.079 0.000 0.878 96 T HN 0.181 nan 8.240 nan 0.000 0.479 97 D N 1.291 121.673 120.400 -0.030 0.000 2.144 97 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 97 D C 2.349 178.651 176.300 0.003 0.000 0.978 97 D CA 0.826 54.834 54.000 0.014 0.000 0.833 97 D CB -0.152 40.666 40.800 0.030 0.000 0.961 97 D HN 0.385 nan 8.370 nan 0.000 0.470 98 E N 0.263 120.426 120.200 -0.061 0.000 2.106 98 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 98 E C 2.438 178.932 176.600 -0.177 0.000 0.984 98 E CA 0.232 56.584 56.400 -0.080 0.000 0.806 98 E CB -0.118 29.568 29.700 -0.023 0.000 0.750 98 E HN 0.411 nan 8.360 nan 0.000 0.458 99 I N 0.267 120.649 120.570 -0.314 0.000 2.226 99 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 99 I C 1.664 177.699 176.117 -0.137 0.000 1.100 99 I CA 0.572 61.674 61.300 -0.329 0.000 1.374 99 I CB -0.242 37.419 38.000 -0.565 0.000 1.057 99 I HN 0.042 nan 8.210 nan 0.000 0.413 103 K N 0.500 120.688 120.400 -0.354 0.000 2.186 103 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 103 K C 1.199 177.342 176.600 -0.762 0.000 1.052 103 K CA 0.991 56.932 56.287 -0.577 0.000 0.965 103 K CB 0.151 32.182 32.500 -0.782 0.000 0.746 103 K HN 0.244 nan 8.250 nan 0.000 0.457 104 H N -1.689 117.249 119.070 -0.219 0.000 3.457 104 H HA 0.166 4.722 4.556 -0.000 0.000 0.255 104 H C 0.926 176.117 175.328 -0.228 0.000 1.082 104 H CA 0.665 56.599 56.048 -0.191 0.000 1.189 104 H CB 1.158 30.817 29.762 -0.172 0.000 1.511 104 H HN 0.309 nan 8.280 nan 0.000 0.527 105 G N 2.119 110.739 108.800 -0.300 0.000 2.273 105 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 105 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 105 G C 0.025 174.876 174.900 -0.083 0.000 1.047 105 G CA 0.756 45.590 45.100 -0.444 0.000 0.869 105 G HN 0.348 nan 8.290 nan 0.000 0.502 106 K N -1.032 119.375 120.400 0.011 0.000 2.378 106 K HA 0.660 4.980 4.320 -0.000 0.000 0.244 106 K C 0.343 176.975 176.600 0.054 0.000 1.039 106 K CA -1.034 55.276 56.287 0.039 0.000 0.863 106 K CB 1.648 34.146 32.500 -0.002 0.000 1.326 106 K HN 0.160 nan 8.250 nan 0.000 0.460 110 I N 1.083 121.657 120.570 0.006 0.000 4.057 110 I HA 0.595 4.765 4.170 -0.000 0.000 0.334 110 I C 0.324 176.487 176.117 0.076 0.000 1.308 110 I CA 0.472 61.799 61.300 0.045 0.000 1.125 110 I CB 0.694 38.725 38.000 0.052 0.000 1.034 110 I HN 0.558 nan 8.210 nan 0.000 0.401 111 M N 1.583 121.206 119.600 0.038 0.000 2.414 111 M HA 0.392 4.872 4.480 -0.000 0.000 0.287 111 M C -2.317 173.954 176.300 -0.048 0.000 1.181 111 M CA -0.413 54.941 55.300 0.091 0.000 0.933 111 M CB 2.649 35.336 32.600 0.145 0.000 1.732 111 M HN 0.175 nan 8.290 nan 0.000 0.486 112 N N 4.483 123.192 118.700 0.014 0.000 2.310 112 N HA 0.617 5.357 4.740 -0.000 0.000 0.292 112 N C -2.123 173.440 175.510 0.089 0.000 1.049 112 N CA -0.448 52.528 53.050 -0.122 0.000 0.849 112 N CB 1.935 40.264 38.487 -0.262 0.000 1.532 112 N HN 0.682 nan 8.380 nan 0.000 0.479 113 I N 2.183 122.772 120.570 0.031 0.000 2.466 113 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 113 I C -0.128 176.038 176.117 0.081 0.000 1.026 113 I CA -0.764 60.602 61.300 0.110 0.000 1.078 113 I CB 1.920 39.914 38.000 -0.010 0.000 1.249 113 I HN 0.497 nan 8.210 nan 0.000 0.429 114 A N 3.254 126.143 122.820 0.114 0.000 2.290 114 A HA 0.510 4.830 4.320 -0.000 0.000 0.310 114 A C 0.901 178.522 177.584 0.061 0.000 1.202 114 A CA -0.342 51.730 52.037 0.058 0.000 0.837 114 A CB 0.458 19.485 19.000 0.046 0.000 1.139 114 A HN 0.846 nan 8.150 nan 0.000 0.509 115 T N -0.737 113.837 114.554 0.034 0.000 3.100 115 T HA 0.232 4.582 4.350 -0.000 0.000 0.253 115 T C 0.513 175.313 174.700 0.168 0.000 1.118 115 T CA 1.047 63.203 62.100 0.094 0.000 1.058 115 T CB -0.571 68.351 68.868 0.090 0.000 0.953 115 T HN 1.080 nan 8.240 nan 0.000 0.515 116 H N -1.299 117.754 119.070 -0.028 0.000 2.894 116 H HA 0.286 4.842 4.556 -0.000 0.000 0.282 116 H C 0.472 175.760 175.328 -0.067 0.000 1.448 116 H CA 0.006 56.010 56.048 -0.074 0.000 1.158 116 H CB 0.703 30.398 29.762 -0.111 0.000 1.818 116 H HN 0.040 nan 8.280 nan 0.000 0.493 117 S N -0.684 114.999 115.700 -0.029 0.000 2.515 117 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 117 S C 0.295 174.923 174.600 0.047 0.000 0.987 117 S CA 0.180 58.370 58.200 -0.017 0.000 0.936 117 S CB -0.952 62.273 63.200 0.042 0.000 0.766 117 S HN 0.599 nan 8.310 nan 0.000 0.528 118 H N 1.373 120.406 119.070 -0.063 0.000 2.757 118 H HA 0.126 4.682 4.556 -0.000 0.000 0.370 118 H C 0.695 175.984 175.328 -0.066 0.000 1.172 118 H CA -0.275 55.758 56.048 -0.025 0.000 1.426 118 H CB 0.442 30.261 29.762 0.095 0.000 1.438 118 H HN 0.171 nan 8.280 nan 0.000 0.612 119 D N 0.815 121.329 120.400 0.190 0.000 2.190 119 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 119 D C 1.402 177.790 176.300 0.147 0.000 0.992 119 D CA 1.439 55.565 54.000 0.210 0.000 0.854 119 D CB -0.265 40.736 40.800 0.336 0.000 0.936 119 D HN 0.659 nan 8.370 nan 0.000 0.462 120 D N -0.708 119.624 120.400 -0.113 0.000 2.349 120 D HA -0.058 4.582 4.640 -0.000 0.000 0.224 120 D C 1.430 177.600 176.300 -0.216 0.000 1.029 120 D CA 0.274 54.072 54.000 -0.337 0.000 0.879 120 D CB 0.253 40.442 40.800 -1.019 0.000 0.906 120 D HN 0.096 nan 8.370 nan 0.000 0.528 121 R N -0.051 120.341 120.500 -0.179 0.000 2.437 121 R HA 0.357 4.696 4.340 -0.000 0.000 0.184 121 R C 1.515 177.790 176.300 -0.042 0.000 0.850 121 R CA 0.946 56.942 56.100 -0.173 0.000 1.073 121 R CB -0.323 29.736 30.300 -0.402 0.000 1.336 121 R HN 0.173 nan 8.270 nan 0.000 0.640 122 A N 0.616 123.423 122.820 -0.021 0.000 2.390 122 A HA 0.322 4.642 4.320 -0.000 0.000 0.232 122 A C 1.732 179.380 177.584 0.106 0.000 1.233 122 A CA 0.564 52.630 52.037 0.047 0.000 0.907 122 A CB -0.062 18.953 19.000 0.025 0.000 0.967 122 A HN 0.279 nan 8.150 nan 0.000 0.512 123 G N 0.044 108.940 108.800 0.160 0.000 2.470 123 G HA2 0.064 4.024 3.960 -0.000 0.000 0.220 123 G HA3 0.064 4.024 3.960 -0.000 0.000 0.220 123 G C 1.166 176.203 174.900 0.228 0.000 1.121 123 G CA 1.137 46.395 45.100 0.262 0.000 0.766 123 G HN 0.671 nan 8.290 nan 0.000 0.553 124 G N -0.040 108.767 108.800 0.013 0.000 3.189 124 G HA2 0.259 4.218 3.960 -0.000 0.000 0.225 124 G HA3 0.259 4.218 3.960 -0.000 0.000 0.225 124 G C 1.472 176.337 174.900 -0.058 0.000 1.159 124 G CA -0.280 44.535 45.100 -0.475 0.000 0.763 124 G HN 0.376 nan 8.290 nan 0.000 0.549 125 L N -0.021 121.253 121.223 0.085 0.000 2.042 125 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 125 L C 2.673 179.589 176.870 0.076 0.000 1.076 125 L CA 1.720 56.634 54.840 0.124 0.000 0.749 125 L CB -0.135 41.979 42.059 0.092 0.000 0.893 125 L HN 0.358 nan 8.230 nan 0.000 0.432 126 E N -0.574 119.651 120.200 0.041 0.000 2.072 126 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 126 E C 2.213 178.812 176.600 -0.001 0.000 0.985 126 E CA 1.151 57.570 56.400 0.031 0.000 0.801 126 E CB -0.167 29.568 29.700 0.059 0.000 0.750 126 E HN 0.434 nan 8.360 nan 0.000 0.452 127 Y N 0.094 120.272 120.300 -0.203 0.000 2.114 127 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 127 Y C 1.761 177.491 175.900 -0.282 0.000 1.143 127 Y CA 1.897 59.809 58.100 -0.312 0.000 1.135 127 Y CB -0.425 37.644 38.460 -0.652 0.000 0.980 127 Y HN 0.051 nan 8.280 nan 0.000 0.499 128 F N 0.148 120.024 119.950 -0.122 0.000 2.234 128 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 128 F C 2.582 178.299 175.800 -0.139 0.000 1.087 128 F CA 1.324 59.236 58.000 -0.145 0.000 1.340 128 F CB -1.166 37.828 39.000 -0.010 0.000 1.031 128 F HN 0.149 nan 8.300 nan 0.000 0.500 129 G N -0.552 108.285 108.800 0.061 0.000 2.402 129 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 129 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 129 G C 1.745 176.617 174.900 -0.048 0.000 1.162 129 G CA 0.685 45.796 45.100 0.018 0.000 0.777 129 G HN 0.303 nan 8.290 nan 0.000 0.539 130 K N 0.464 120.796 120.400 -0.112 0.000 2.097 130 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 130 K C 1.573 178.070 176.600 -0.171 0.000 1.049 130 K CA 0.667 56.871 56.287 -0.138 0.000 0.933 130 K CB -0.352 32.052 32.500 -0.161 0.000 0.717 130 K HN 0.541 nan 8.250 nan 0.000 0.442 134 A N 0.634 123.491 122.820 0.062 0.000 2.351 134 A HA 0.668 4.988 4.320 -0.000 0.000 0.257 134 A C 0.297 177.952 177.584 0.118 0.000 1.087 134 A CA -0.157 51.937 52.037 0.094 0.000 0.798 134 A CB 0.614 19.679 19.000 0.107 0.000 1.033 134 A HN 0.218 nan 8.150 nan 0.000 0.488 135 K N 1.306 121.802 120.400 0.159 0.000 2.276 135 K HA 0.334 4.654 4.320 -0.000 0.000 0.285 135 K C -0.130 176.605 176.600 0.226 0.000 1.062 135 K CA 0.015 56.425 56.287 0.205 0.000 0.918 135 K CB 0.352 33.007 32.500 0.257 0.000 1.055 135 K HN 0.805 nan 8.250 nan 0.000 0.477 136 T N 1.126 115.755 114.554 0.125 0.000 2.867 136 T HA 0.435 4.785 4.350 -0.000 0.000 0.282 136 T C -0.777 173.961 174.700 0.063 0.000 1.000 136 T CA -0.611 61.582 62.100 0.154 0.000 1.042 136 T CB 0.593 69.530 68.868 0.114 0.000 0.973 136 T HN 0.381 nan 8.240 nan 0.000 0.465 137 Y N 0.581 121.034 120.300 0.255 0.000 2.545 137 Y HA 0.708 5.258 4.550 -0.000 0.000 0.348 137 Y C 0.385 176.418 175.900 0.222 0.000 1.002 137 Y CA -0.778 57.522 58.100 0.334 0.000 1.039 137 Y CB 2.651 41.435 38.460 0.540 0.000 1.271 137 Y HN 1.139 nan 8.280 nan 0.000 0.467 138 S N -0.762 115.106 115.700 0.279 0.000 2.588 138 S HA 0.609 5.079 4.470 -0.000 0.000 0.269 138 S C -0.698 173.643 174.600 -0.430 0.000 1.157 138 S CA -0.692 57.506 58.200 -0.003 0.000 0.824 138 S CB 1.056 64.249 63.200 -0.011 0.000 1.126 138 S HN 0.822 nan 8.310 nan 0.000 0.464 139 T N -0.152 114.052 114.554 -0.583 0.000 2.788 139 T HA 0.412 4.762 4.350 -0.000 0.000 0.287 139 T C 0.999 175.463 174.700 -0.394 0.000 1.007 139 T CA -0.486 61.139 62.100 -0.790 0.000 1.005 139 T CB 0.313 68.866 68.868 -0.525 0.000 1.012 139 T HN 0.736 nan 8.240 nan 0.000 0.530 140 K N -0.029 120.182 120.400 -0.315 0.000 2.148 140 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 140 K C 2.244 178.748 176.600 -0.159 0.000 1.050 140 K CA 1.043 57.224 56.287 -0.178 0.000 0.942 140 K CB -0.257 32.168 32.500 -0.125 0.000 0.724 140 K HN 0.602 nan 8.250 nan 0.000 0.446 141 M N 0.658 120.137 119.600 -0.202 0.000 2.132 141 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 141 M C 1.733 177.956 176.300 -0.129 0.000 1.065 141 M CA 1.620 56.815 55.300 -0.174 0.000 1.122 141 M CB -0.068 32.385 32.600 -0.245 0.000 1.365 141 M HN 0.049 nan 8.290 nan 0.000 0.411 142 T N -0.013 114.458 114.554 -0.138 0.000 2.821 142 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 142 T C 1.216 175.880 174.700 -0.060 0.000 1.046 142 T CA 1.830 63.880 62.100 -0.083 0.000 1.139 142 T CB -0.443 68.379 68.868 -0.077 0.000 0.871 142 T HN 0.525 nan 8.240 nan 0.000 0.454 143 D N 0.752 121.105 120.400 -0.079 0.000 2.117 143 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 143 D C 2.227 178.505 176.300 -0.038 0.000 0.987 143 D CA 1.171 55.139 54.000 -0.054 0.000 0.829 143 D CB -0.140 40.620 40.800 -0.066 0.000 0.961 143 D HN 0.203 nan 8.370 nan 0.000 0.460 144 S N -0.658 115.013 115.700 -0.047 0.000 2.382 144 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 144 S C 2.066 176.658 174.600 -0.013 0.000 1.027 144 S CA 0.650 58.831 58.200 -0.032 0.000 0.991 144 S CB -0.209 62.966 63.200 -0.041 0.000 0.823 144 S HN 0.350 nan 8.310 nan 0.000 0.469 145 I N 1.237 121.800 120.570 -0.012 0.000 2.252 145 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 145 I C 2.026 178.160 176.117 0.029 0.000 1.102 145 I CA 1.016 62.325 61.300 0.014 0.000 1.385 145 I CB -0.385 37.626 38.000 0.018 0.000 1.064 145 I HN 0.223 nan 8.210 nan 0.000 0.414 146 L N 0.620 121.856 121.223 0.021 0.000 2.046 146 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 146 L C 2.869 179.754 176.870 0.026 0.000 1.077 146 L CA 1.380 56.239 54.840 0.032 0.000 0.747 146 L CB -0.734 41.339 42.059 0.024 0.000 0.896 146 L HN 0.248 nan 8.230 nan 0.000 0.432 147 A N 0.258 123.084 122.820 0.011 0.000 1.902 147 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 147 A C 2.302 179.895 177.584 0.015 0.000 1.181 147 A CA 2.034 54.076 52.037 0.008 0.000 0.623 147 A CB -0.415 18.583 19.000 -0.003 0.000 0.818 147 A HN 0.259 nan 8.150 nan 0.000 0.443 148 K N 0.276 120.687 120.400 0.018 0.000 2.097 148 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 148 K C 1.287 177.907 176.600 0.032 0.000 1.049 148 K CA 1.679 57.980 56.287 0.023 0.000 0.933 148 K CB -0.121 32.394 32.500 0.025 0.000 0.717 148 K HN 0.373 nan 8.250 nan 0.000 0.442 149 E N 1.190 121.415 120.200 0.041 0.000 2.489 149 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 149 E C -0.248 176.378 176.600 0.044 0.000 1.057 149 E CA -0.063 56.367 56.400 0.050 0.000 0.866 149 E CB -0.427 29.315 29.700 0.070 0.000 0.916 149 E HN 0.295 nan 8.360 nan 0.000 0.500 168 P HA 0.084 nan 4.420 nan 0.000 0.266 168 P C -0.967 176.352 177.300 0.031 0.000 1.195 168 P CA 0.085 63.207 63.100 0.037 0.000 0.768 168 P CB 0.534 32.264 31.700 0.049 0.000 0.838 169 R N 1.431 121.937 120.500 0.011 0.000 2.856 169 R HA 0.768 5.108 4.340 -0.000 0.000 0.258 169 R C -0.163 176.132 176.300 -0.008 0.000 1.066 169 R CA -1.039 55.061 56.100 0.001 0.000 1.045 169 R CB 1.159 31.449 30.300 -0.017 0.000 1.178 169 R HN 0.441 nan 8.270 nan 0.000 0.499 170 A N 0.786 123.601 122.820 -0.009 0.000 2.332 170 A HA 0.099 4.419 4.320 -0.000 0.000 0.258 170 A C 0.536 178.059 177.584 -0.102 0.000 1.087 170 A CA -0.229 51.800 52.037 -0.014 0.000 0.802 170 A CB 0.515 19.539 19.000 0.040 0.000 1.042 170 A HN 0.861 nan 8.150 nan 0.000 0.489 171 Q N -0.758 118.931 119.800 -0.185 0.000 2.137 171 Q HA -0.013 4.327 4.340 -0.000 0.000 0.198 171 Q C -0.806 174.794 176.000 -0.666 0.000 0.960 171 Q CA 1.218 56.754 55.803 -0.445 0.000 0.847 171 Q CB 0.006 28.407 28.738 -0.561 0.000 0.915 171 Q HN 0.733 nan 8.270 nan 0.000 0.448 172 Y N -0.101 120.079 120.300 -0.201 0.000 2.446 172 Y HA 0.389 4.939 4.550 -0.000 0.000 0.345 172 Y C 0.021 175.934 175.900 0.022 0.000 0.984 172 Y CA -0.999 57.009 58.100 -0.154 0.000 1.058 172 Y CB 2.017 40.236 38.460 -0.402 0.000 1.220 172 Y HN -0.162 nan 8.280 nan 0.000 0.455 173 T N 0.098 114.790 114.554 0.230 0.000 2.916 173 T HA 0.862 5.212 4.350 -0.000 0.000 0.292 173 T C -1.077 173.770 174.700 0.246 0.000 1.055 173 T CA -0.794 61.388 62.100 0.137 0.000 1.009 173 T CB 1.573 70.433 68.868 -0.012 0.000 1.118 173 T HN 0.487 nan 8.240 nan 0.000 0.497 174 F N -0.940 119.093 119.950 0.138 0.000 2.626 174 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 174 F C -0.654 175.168 175.800 0.036 0.000 1.088 174 F CA -1.476 56.576 58.000 0.086 0.000 0.949 174 F CB 0.989 40.047 39.000 0.095 0.000 1.322 174 F HN 0.530 nan 8.300 nan 0.000 0.461 175 D N 1.680 122.215 120.400 0.225 0.000 2.545 175 D HA 0.208 4.848 4.640 -0.000 0.000 0.227 175 D C 0.413 176.794 176.300 0.134 0.000 1.150 175 D CA 0.944 54.996 54.000 0.087 0.000 1.046 175 D CB -0.787 40.051 40.800 0.062 0.000 1.098 175 D HN 0.792 nan 8.370 nan 0.000 0.502 176 N N 1.489 120.213 118.700 0.039 0.000 1.964 176 N HA -0.259 4.481 4.740 -0.000 0.000 0.221 176 N C -0.427 175.314 175.510 0.385 0.000 0.848 176 N CA 1.502 54.583 53.050 0.053 0.000 3.585 176 N CB -0.580 37.826 38.487 -0.134 0.000 0.745 176 N HN 0.420 nan 8.380 nan 0.000 0.357 177 N N 0.881 119.808 118.700 0.377 0.000 2.269 177 N HA 0.483 5.223 4.740 -0.000 0.000 0.304 177 N C -1.164 174.395 175.510 0.081 0.000 1.072 177 N CA -0.267 52.956 53.050 0.289 0.000 0.802 177 N CB 2.542 41.170 38.487 0.235 0.000 1.348 177 N HN 0.218 nan 8.380 nan 0.000 0.484 178 K N 0.319 120.645 120.400 -0.124 0.000 2.569 178 K HA 0.281 4.601 4.320 -0.000 0.000 0.259 178 K C -1.575 174.830 176.600 -0.325 0.000 0.932 178 K CA -0.404 55.621 56.287 -0.437 0.000 0.833 178 K CB 1.321 33.131 32.500 -1.150 0.000 1.340 178 K HN 0.428 nan 8.250 nan 0.000 0.429 179 S N 2.973 118.440 115.700 -0.387 0.000 2.462 179 S HA 0.586 5.056 4.470 -0.000 0.000 0.294 179 S C -1.066 173.191 174.600 -0.571 0.000 1.144 179 S CA -0.516 57.503 58.200 -0.302 0.000 1.088 179 S CB 0.243 63.324 63.200 -0.199 0.000 1.009 179 S HN 0.343 nan 8.310 nan 0.000 0.484 180 F N 2.029 121.556 119.950 -0.704 0.000 2.492 180 F HA 0.648 5.175 4.527 -0.000 0.000 0.327 180 F C 0.250 175.605 175.800 -0.742 0.000 1.079 180 F CA -0.975 56.495 58.000 -0.883 0.000 0.967 180 F CB 1.486 39.553 39.000 -1.555 0.000 1.169 180 F HN 0.264 nan 8.300 nan 0.000 0.472 181 K N 1.936 122.154 120.400 -0.304 0.000 2.613 181 K HA 0.674 4.994 4.320 -0.000 0.000 0.248 181 K C -2.160 174.395 176.600 -0.075 0.000 0.959 181 K CA -0.357 55.825 56.287 -0.177 0.000 0.855 181 K CB 1.331 33.748 32.500 -0.139 0.000 1.143 181 K HN 0.398 nan 8.250 nan 0.000 0.437 182 V N 4.596 124.514 119.914 0.008 0.000 2.409 182 V HA 0.697 4.817 4.120 -0.000 0.000 0.290 182 V C 0.867 177.005 176.094 0.074 0.000 1.017 182 V CA 0.068 62.415 62.300 0.078 0.000 0.841 182 V CB 0.612 32.547 31.823 0.187 0.000 1.003 182 V HN 1.022 nan 8.190 nan 0.000 0.426 183 G N 5.572 114.398 108.800 0.045 0.000 2.561 183 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.289 183 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.289 183 G C 0.598 175.516 174.900 0.029 0.000 1.169 183 G CA 0.717 45.839 45.100 0.037 0.000 0.980 183 G HN 0.658 nan 8.290 nan 0.000 0.550 184 K N 0.685 121.106 120.400 0.035 0.000 2.374 184 K HA 0.376 4.696 4.320 -0.000 0.000 0.196 184 K C 0.583 177.207 176.600 0.039 0.000 1.023 184 K CA 0.405 56.708 56.287 0.027 0.000 1.103 184 K CB 0.529 33.043 32.500 0.023 0.000 0.848 184 K HN 0.265 nan 8.250 nan 0.000 0.528 185 S N 1.314 117.055 115.700 0.069 0.000 2.578 185 S HA 0.281 4.751 4.470 -0.000 0.000 0.283 185 S C -0.424 174.236 174.600 0.101 0.000 1.195 185 S CA -0.664 57.604 58.200 0.113 0.000 1.050 185 S CB 1.486 64.799 63.200 0.188 0.000 1.012 185 S HN 0.102 nan 8.310 nan 0.000 0.511 186 E N 0.933 121.191 120.200 0.098 0.000 2.317 186 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 186 E C -1.392 175.226 176.600 0.030 0.000 0.885 186 E CA -0.713 55.674 56.400 -0.023 0.000 0.760 186 E CB 2.017 31.686 29.700 -0.053 0.000 1.227 186 E HN 0.565 nan 8.360 nan 0.000 0.434 187 F N -0.791 119.045 119.950 -0.189 0.000 2.719 187 F HA 0.403 4.930 4.527 -0.000 0.000 0.309 187 F C -1.658 174.026 175.800 -0.194 0.000 1.138 187 F CA -1.106 56.641 58.000 -0.423 0.000 0.943 187 F CB 1.145 39.539 39.000 -1.010 0.000 1.304 187 F HN 0.332 nan 8.300 nan 0.000 0.445 188 Q N 1.276 121.100 119.800 0.040 0.000 2.397 188 Q HA 0.795 5.135 4.340 -0.000 0.000 0.275 188 Q C -2.222 173.899 176.000 0.202 0.000 1.090 188 Q CA -1.225 54.655 55.803 0.129 0.000 0.809 188 Q CB 2.829 31.675 28.738 0.180 0.000 1.362 188 Q HN 0.682 nan 8.270 nan 0.000 0.431 189 V N 3.092 123.146 119.914 0.234 0.000 2.407 189 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 189 V C -1.239 175.078 176.094 0.372 0.000 1.037 189 V CA -0.528 61.941 62.300 0.282 0.000 0.900 189 V CB 0.715 32.738 31.823 0.333 0.000 0.983 189 V HN 0.759 nan 8.190 nan 0.000 0.459 190 Y N 5.749 126.201 120.300 0.252 0.000 2.376 190 Y HA 0.548 5.098 4.550 -0.000 0.000 0.340 190 Y C -1.174 174.898 175.900 0.286 0.000 0.965 190 Y CA -1.590 56.679 58.100 0.280 0.000 1.078 190 Y CB 1.512 40.192 38.460 0.367 0.000 1.193 190 Y HN 0.641 nan 8.280 nan 0.000 0.452 191 Y N 9.800 129.794 120.300 -0.510 0.000 2.404 191 Y HA 0.446 4.996 4.550 -0.000 0.000 0.344 191 Y C -1.974 173.357 175.900 -0.949 0.000 0.970 191 Y CA -3.103 54.693 58.100 -0.508 0.000 1.180 191 Y CB 1.390 39.714 38.460 -0.226 0.000 1.138 191 Y HN 0.535 nan 8.280 nan 0.000 0.510 192 P HA 0.250 nan 4.420 nan 0.000 0.240 192 P C 0.166 177.026 177.300 -0.733 0.000 1.190 192 P CA 1.220 63.845 63.100 -0.792 0.000 0.781 192 P CB 0.775 32.300 31.700 -0.292 0.000 0.931 193 G N 0.110 108.119 108.800 -1.317 0.000 2.371 193 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.663 193 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.663 193 G C -1.364 173.146 174.900 -0.652 0.000 1.311 193 G CA -0.998 43.543 45.100 -0.932 0.000 0.985 193 G HN 0.075 nan 8.290 nan 0.000 0.566 194 K N 0.030 120.207 120.400 -0.371 0.000 2.295 194 K HA 0.541 4.861 4.320 -0.000 0.000 0.270 194 K C 1.020 177.422 176.600 -0.330 0.000 1.011 194 K CA 0.495 56.576 56.287 -0.344 0.000 0.953 194 K CB 1.300 33.487 32.500 -0.521 0.000 0.956 194 K HN 1.152 nan 8.250 nan 0.000 0.477 195 G N 0.313 108.841 108.800 -0.454 0.000 3.504 195 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.157 195 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.157 195 G C 0.627 174.764 174.900 -1.272 0.000 1.245 195 G CA -0.082 44.471 45.100 -0.911 0.000 1.410 195 G HN 0.732 nan 8.290 nan 0.000 0.731 196 H N 1.366 119.434 119.070 -1.671 0.000 2.387 196 H HA 0.135 4.691 4.556 -0.000 0.000 0.299 196 H C 1.210 176.174 175.328 -0.607 0.000 1.099 196 H CA 2.704 58.014 56.048 -1.229 0.000 1.315 196 H CB -0.062 29.232 29.762 -0.780 0.000 1.380 196 H HN 0.617 nan 8.280 nan 0.000 0.513 197 T N -4.898 109.306 114.554 -0.584 0.000 2.787 197 T HA 0.636 4.986 4.350 -0.000 0.000 0.297 197 T C 1.051 175.619 174.700 -0.221 0.000 1.221 197 T CA -0.484 61.393 62.100 -0.371 0.000 1.006 197 T CB 1.036 69.650 68.868 -0.422 0.000 1.328 197 T HN 0.141 nan 8.240 nan 0.000 0.509 198 A N 0.518 123.263 122.820 -0.124 0.000 2.014 198 A HA 0.066 4.385 4.320 -0.000 0.000 0.218 198 A C 1.718 179.256 177.584 -0.076 0.000 1.163 198 A CA 1.569 53.472 52.037 -0.224 0.000 0.652 198 A CB -0.763 18.095 19.000 -0.237 0.000 0.808 198 A HN 0.921 nan 8.150 nan 0.000 0.449 199 D N 0.186 120.541 120.400 -0.075 0.000 2.369 199 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 199 D C 0.096 176.424 176.300 0.047 0.000 1.077 199 D CA -0.212 53.759 54.000 -0.048 0.000 0.842 199 D CB -1.252 39.495 40.800 -0.089 0.000 0.947 199 D HN 0.706 nan 8.370 nan 0.000 0.509 200 N N 1.011 119.706 118.700 -0.007 0.000 2.412 200 N HA 0.116 4.856 4.740 -0.000 0.000 0.258 200 N C 0.279 175.845 175.510 0.093 0.000 1.236 200 N CA -0.321 52.717 53.050 -0.020 0.000 0.882 200 N CB 1.301 39.663 38.487 -0.209 0.000 1.066 200 N HN 0.037 nan 8.380 nan 0.000 0.465 201 V N -0.946 119.036 119.914 0.114 0.000 3.074 201 V HA 0.775 4.895 4.120 -0.000 0.000 0.314 201 V C 0.162 176.326 176.094 0.117 0.000 1.117 201 V CA -1.030 61.357 62.300 0.144 0.000 1.014 201 V CB 1.308 33.261 31.823 0.217 0.000 1.057 201 V HN 0.631 nan 8.190 nan 0.000 0.438 202 V N -0.364 119.638 119.914 0.146 0.000 3.046 202 V HA 0.948 5.068 4.120 -0.000 0.000 0.316 202 V C -0.504 175.670 176.094 0.135 0.000 1.104 202 V CA -0.800 61.578 62.300 0.129 0.000 1.006 202 V CB 1.764 33.676 31.823 0.148 0.000 1.058 202 V HN 0.941 nan 8.190 nan 0.000 0.440 203 V N 2.319 122.277 119.914 0.073 0.000 2.487 203 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 203 V C -0.766 175.336 176.094 0.012 0.000 1.028 203 V CA -0.354 61.963 62.300 0.029 0.000 0.860 203 V CB 1.727 33.540 31.823 -0.017 0.000 0.991 203 V HN 1.074 nan 8.190 nan 0.000 0.427 204 W N 5.882 126.978 121.300 -0.339 0.000 2.529 204 W HA 0.710 5.370 4.660 -0.000 0.000 0.321 204 W C -1.934 174.387 176.519 -0.330 0.000 1.047 204 W CA -0.626 56.494 57.345 -0.375 0.000 1.216 204 W CB 1.597 30.682 29.460 -0.624 0.000 1.357 204 W HN 0.464 nan 8.180 nan 0.000 0.489 210 K N 0.637 120.933 120.400 -0.173 0.000 2.025 210 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 210 K C 0.473 177.011 176.600 -0.103 0.000 1.049 210 K CA 1.291 57.526 56.287 -0.086 0.000 0.933 210 K CB 0.238 32.716 32.500 -0.036 0.000 0.714 210 K HN 0.291 nan 8.250 nan 0.000 0.438 216 V N 2.032 121.804 119.914 -0.237 0.000 2.448 216 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 216 V C -0.559 175.657 176.094 0.202 0.000 1.025 216 V CA -0.865 61.461 62.300 0.044 0.000 0.859 216 V CB 2.021 33.789 31.823 -0.092 0.000 0.988 216 V HN 0.272 nan 8.190 nan 0.000 0.431 217 L N 6.851 128.275 121.223 0.335 0.000 2.276 217 L HA 0.551 4.891 4.340 -0.000 0.000 0.286 217 L C -0.474 176.476 176.870 0.133 0.000 1.024 217 L CA -0.198 54.820 54.840 0.297 0.000 0.826 217 L CB 1.697 43.897 42.059 0.235 0.000 1.211 217 L HN 0.461 nan 8.230 nan 0.000 0.422 218 V N 6.399 126.375 119.914 0.104 0.000 2.356 218 V HA 0.239 4.359 4.120 -0.000 0.000 0.258 218 V C 1.504 177.611 176.094 0.022 0.000 1.065 218 V CA 0.130 62.438 62.300 0.014 0.000 0.935 218 V CB 0.621 32.459 31.823 0.026 0.000 1.061 218 V HN 0.966 nan 8.190 nan 0.000 0.484 219 G N 3.204 112.016 108.800 0.020 0.000 2.464 219 G HA2 0.378 4.338 3.960 -0.000 0.000 0.217 219 G HA3 0.378 4.338 3.960 -0.000 0.000 0.217 219 G C 0.913 175.819 174.900 0.010 0.000 1.138 219 G CA 0.713 45.840 45.100 0.045 0.000 0.793 219 G HN 1.298 nan 8.290 nan 0.000 0.539 220 G N -1.047 107.726 108.800 -0.046 0.000 2.645 220 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.239 220 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.239 220 G C 0.908 175.748 174.900 -0.101 0.000 1.331 220 G CA 0.033 45.085 45.100 -0.080 0.000 0.890 220 G HN 0.693 nan 8.290 nan 0.000 0.572 221 C N -0.146 119.058 119.300 -0.161 0.000 2.511 221 C HA 0.215 4.675 4.460 -0.000 0.000 0.277 221 C C 2.633 177.493 174.990 -0.217 0.000 1.451 221 C CA 0.902 59.737 59.018 -0.305 0.000 1.735 221 C CB -1.711 25.622 27.740 -0.678 0.000 1.704 221 C HN 0.531 nan 8.230 nan 0.000 0.571 222 I N 0.414 120.930 120.570 -0.091 0.000 3.111 222 I HA 0.082 4.252 4.170 -0.000 0.000 0.272 222 I C 0.096 176.433 176.117 0.367 0.000 1.268 222 I CA 1.024 62.357 61.300 0.054 0.000 1.467 222 I CB 0.094 38.049 38.000 -0.075 0.000 1.087 222 I HN 0.084 nan 8.210 nan 0.000 0.467 223 I N 2.798 123.492 120.570 0.206 0.000 2.355 223 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 223 I C -0.236 175.990 176.117 0.181 0.000 0.999 223 I CA -0.602 60.821 61.300 0.205 0.000 1.163 223 I CB 1.145 39.237 38.000 0.154 0.000 1.316 223 I HN -0.051 nan 8.210 nan 0.000 0.454 224 K N 3.327 123.835 120.400 0.180 0.000 2.118 224 K HA 0.316 4.636 4.320 -0.000 0.000 0.264 224 K C 0.262 176.986 176.600 0.206 0.000 1.000 224 K CA -0.452 55.941 56.287 0.177 0.000 0.929 224 K CB 1.515 34.085 32.500 0.118 0.000 1.021 224 K HN 0.553 nan 8.250 nan 0.000 0.463 225 S N 0.422 116.253 115.700 0.218 0.000 2.584 225 S HA 0.177 4.647 4.470 -0.000 0.000 0.270 225 S C 1.306 176.027 174.600 0.201 0.000 1.346 225 S CA 0.189 58.509 58.200 0.200 0.000 1.018 225 S CB 0.693 64.008 63.200 0.191 0.000 0.899 225 S HN 0.558 nan 8.310 nan 0.000 0.542 226 A N 2.187 125.053 122.820 0.076 0.000 2.070 226 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 226 A C 1.551 178.928 177.584 -0.344 0.000 1.159 226 A CA 1.617 53.563 52.037 -0.152 0.000 0.656 226 A CB -0.460 18.471 19.000 -0.114 0.000 0.800 226 A HN 0.942 nan 8.150 nan 0.000 0.453 227 D N -0.787 119.566 120.400 -0.079 0.000 2.368 227 D HA 0.083 4.723 4.640 -0.000 0.000 0.218 227 D C -0.205 176.150 176.300 0.091 0.000 1.112 227 D CA 0.020 53.999 54.000 -0.034 0.000 0.834 227 D CB -0.235 40.569 40.800 0.007 0.000 0.953 227 D HN 0.131 nan 8.370 nan 0.000 0.505 228 S N 1.072 116.889 115.700 0.194 0.000 2.537 228 S HA 0.006 4.476 4.470 -0.000 0.000 0.286 228 S C 1.056 175.809 174.600 0.253 0.000 1.299 228 S CA -0.366 57.982 58.200 0.246 0.000 1.067 228 S CB 2.200 65.550 63.200 0.250 0.000 0.864 228 S HN 0.274 nan 8.310 nan 0.000 0.494 229 K N 1.580 122.092 120.400 0.187 0.000 2.186 229 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 229 K C 0.075 176.749 176.600 0.123 0.000 1.052 229 K CA 1.266 57.641 56.287 0.148 0.000 0.965 229 K CB 0.182 32.756 32.500 0.124 0.000 0.746 229 K HN 0.838 nan 8.250 nan 0.000 0.457 230 D N -2.322 118.152 120.400 0.122 0.000 2.798 230 D HA 0.075 4.715 4.640 -0.000 0.000 0.308 230 D C 0.461 176.794 176.300 0.056 0.000 1.187 230 D CA -0.730 53.321 54.000 0.085 0.000 1.033 230 D CB 0.243 41.108 40.800 0.109 0.000 1.445 230 D HN -0.115 nan 8.370 nan 0.000 0.550 231 L N -0.045 121.191 121.223 0.022 0.000 2.552 231 L HA 0.327 4.667 4.340 -0.000 0.000 0.227 231 L C 1.450 178.392 176.870 0.121 0.000 1.146 231 L CA 0.828 55.666 54.840 -0.003 0.000 0.858 231 L CB -1.157 40.828 42.059 -0.122 0.000 0.969 231 L HN 0.828 nan 8.230 nan 0.000 0.451 232 G N -0.442 108.418 108.800 0.100 0.000 2.525 232 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.248 232 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.248 232 G C -0.488 174.488 174.900 0.127 0.000 1.238 232 G CA 0.002 45.146 45.100 0.073 0.000 0.926 232 G HN 0.096 nan 8.290 nan 0.000 0.574 233 Y N 2.349 122.656 120.300 0.011 0.000 2.587 233 Y HA 0.492 5.042 4.550 -0.000 0.000 0.344 233 Y C 1.689 177.626 175.900 0.062 0.000 1.061 233 Y CA 0.139 58.252 58.100 0.022 0.000 1.370 233 Y CB -0.082 38.365 38.460 -0.022 0.000 1.163 233 Y HN 0.709 nan 8.280 nan 0.000 0.527 234 I N 2.331 122.631 120.570 -0.449 0.000 3.936 234 I HA 0.410 4.580 4.170 -0.000 0.000 0.330 234 I C 1.518 177.276 176.117 -0.598 0.000 1.509 234 I CA 0.120 61.148 61.300 -0.455 0.000 1.126 234 I CB 0.208 38.083 38.000 -0.209 0.000 1.115 234 I HN 0.710 nan 8.210 nan 0.000 0.424 235 G N 1.565 109.761 108.800 -1.007 0.000 2.470 235 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 235 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 235 G C 1.069 175.747 174.900 -0.371 0.000 1.121 235 G CA 0.678 45.469 45.100 -0.515 0.000 0.766 235 G HN 0.618 nan 8.290 nan 0.000 0.553 236 E N -0.503 119.400 120.200 -0.495 0.000 2.758 236 E HA 0.457 4.807 4.350 -0.000 0.000 0.215 236 E C 0.678 177.103 176.600 -0.292 0.000 0.985 236 E CA -0.418 55.837 56.400 -0.243 0.000 1.102 236 E CB 1.140 30.833 29.700 -0.013 0.000 1.042 236 E HN 0.328 nan 8.360 nan 0.000 0.480 237 A N 0.419 123.008 122.820 -0.386 0.000 2.271 237 A HA 0.457 4.777 4.320 -0.000 0.000 0.288 237 A C -0.896 176.516 177.584 -0.288 0.000 1.094 237 A CA -0.137 51.714 52.037 -0.311 0.000 0.828 237 A CB 0.260 19.105 19.000 -0.258 0.000 1.091 237 A HN 0.239 nan 8.150 nan 0.000 0.493 238 Y N 1.517 121.704 120.300 -0.189 0.000 2.837 238 Y HA 0.284 4.834 4.550 -0.000 0.000 0.356 238 Y C 1.082 176.997 175.900 0.025 0.000 1.035 238 Y CA -0.459 57.589 58.100 -0.086 0.000 1.165 238 Y CB 0.984 39.381 38.460 -0.104 0.000 1.147 238 Y HN 0.319 nan 8.280 nan 0.000 0.628 239 V N 0.564 120.555 119.914 0.128 0.000 2.568 239 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 239 V C 1.495 177.685 176.094 0.160 0.000 1.072 239 V CA 1.853 64.259 62.300 0.177 0.000 1.084 239 V CB -0.167 31.608 31.823 -0.080 0.000 0.676 239 V HN 0.692 nan 8.190 nan 0.000 0.469 240 N N -0.033 118.746 118.700 0.132 0.000 2.515 240 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 240 N C 1.153 176.726 175.510 0.106 0.000 1.109 240 N CA 0.906 54.021 53.050 0.107 0.000 0.903 240 N CB 0.008 38.550 38.487 0.091 0.000 0.969 240 N HN 0.595 nan 8.380 nan 0.000 0.450 241 D N -1.369 119.116 120.400 0.141 0.000 2.454 241 D HA -0.025 4.615 4.640 -0.000 0.000 0.214 241 D C 1.379 177.740 176.300 0.102 0.000 1.088 241 D CA -0.263 53.788 54.000 0.085 0.000 0.855 241 D CB 0.281 41.105 40.800 0.039 0.000 1.025 241 D HN 0.180 nan 8.370 nan 0.000 0.502 242 W N 2.916 124.179 121.300 -0.060 0.000 2.338 242 W HA -0.167 4.493 4.660 0.000 0.000 0.304 242 W C 1.822 178.257 176.519 -0.140 0.000 1.212 242 W CA 1.354 58.645 57.345 -0.090 0.000 1.264 242 W CB -0.650 28.762 29.460 -0.081 0.000 1.142 242 W HN -0.094 nan 8.180 nan 0.000 0.512 243 T N 0.245 114.833 114.554 0.057 0.000 2.708 243 T HA -0.302 4.048 4.350 -0.000 0.000 0.266 243 T C 1.609 176.089 174.700 -0.367 0.000 1.037 243 T CA 2.158 64.121 62.100 -0.228 0.000 1.146 243 T CB -0.396 68.318 68.868 -0.258 0.000 0.865 243 T HN 0.088 nan 8.240 nan 0.000 0.435 244 Q N 1.226 120.930 119.800 -0.160 0.000 2.084 244 Q HA -0.070 4.269 4.340 -0.000 0.000 0.202 244 Q C 2.369 178.357 176.000 -0.020 0.000 0.978 244 Q CA 1.892 57.655 55.803 -0.067 0.000 0.844 244 Q CB -0.576 28.158 28.738 -0.008 0.000 0.898 244 Q HN 0.404 nan 8.270 nan 0.000 0.426 245 S N -0.887 114.798 115.700 -0.025 0.000 2.368 245 S HA -0.116 4.353 4.470 -0.000 0.000 0.225 245 S C 1.880 176.512 174.600 0.052 0.000 1.030 245 S CA 1.266 59.445 58.200 -0.035 0.000 0.999 245 S CB -0.347 62.787 63.200 -0.110 0.000 0.844 245 S HN 0.278 nan 8.310 nan 0.000 0.459 246 V N 1.436 121.406 119.914 0.094 0.000 2.427 246 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 246 V C 1.958 178.159 176.094 0.179 0.000 1.051 246 V CA 1.606 63.992 62.300 0.143 0.000 1.048 246 V CB -0.779 31.126 31.823 0.137 0.000 0.666 246 V HN 0.606 nan 8.190 nan 0.000 0.456 247 H N -0.044 119.068 119.070 0.069 0.000 2.387 247 H HA -0.128 4.427 4.556 -0.000 0.000 0.299 247 H C 2.285 177.628 175.328 0.024 0.000 1.090 247 H CA 1.253 57.323 56.048 0.037 0.000 1.332 247 H CB 0.131 29.907 29.762 0.022 0.000 1.386 247 H HN 0.404 nan 8.280 nan 0.000 0.516 248 N N 0.793 119.592 118.700 0.164 0.000 2.120 248 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 248 N C 1.931 177.497 175.510 0.093 0.000 1.024 248 N CA 0.896 54.012 53.050 0.109 0.000 0.852 248 N CB -0.191 38.378 38.487 0.136 0.000 1.003 248 N HN 0.371 nan 8.380 nan 0.000 0.424 249 I N 1.102 121.786 120.570 0.190 0.000 2.179 249 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 249 I C 2.582 178.774 176.117 0.126 0.000 1.088 249 I CA 1.070 62.522 61.300 0.254 0.000 1.357 249 I CB -0.287 37.896 38.000 0.304 0.000 1.051 249 I HN 0.201 nan 8.210 nan 0.000 0.409 250 Q N 0.429 120.294 119.800 0.109 0.000 2.096 250 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 250 Q C 2.363 178.340 176.000 -0.038 0.000 0.982 250 Q CA 1.741 57.581 55.803 0.063 0.000 0.850 250 Q CB -0.084 28.706 28.738 0.086 0.000 0.901 250 Q HN 0.401 nan 8.270 nan 0.000 0.422 251 Q N 0.713 120.465 119.800 -0.080 0.000 2.083 251 Q HA -0.169 4.171 4.340 -0.000 0.000 0.198 251 Q C 1.777 177.604 176.000 -0.289 0.000 0.969 251 Q CA 1.580 57.294 55.803 -0.148 0.000 0.838 251 Q CB -0.041 28.626 28.738 -0.118 0.000 0.900 251 Q HN 0.260 nan 8.270 nan 0.000 0.436 252 K N -0.979 119.134 120.400 -0.479 0.000 2.155 252 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 252 K C 0.133 176.032 176.600 -1.168 0.000 1.052 252 K CA 0.724 56.464 56.287 -0.913 0.000 0.948 252 K CB 0.171 31.835 32.500 -1.393 0.000 0.728 252 K HN 0.058 nan 8.250 nan 0.000 0.448 253 F N 0.105 119.783 119.950 -0.453 0.000 2.879 253 F HA 0.272 4.799 4.527 -0.000 0.000 0.354 253 F C 1.271 176.865 175.800 -0.342 0.000 1.291 253 F CA -0.514 57.087 58.000 -0.664 0.000 1.238 253 F CB 0.509 38.990 39.000 -0.866 0.000 1.005 253 F HN -0.104 nan 8.300 nan 0.000 0.508 254 S N 0.684 116.302 115.700 -0.137 0.000 2.400 254 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 254 S C 2.231 176.840 174.600 0.015 0.000 1.025 254 S CA 1.721 59.893 58.200 -0.047 0.000 0.993 254 S CB -0.326 62.833 63.200 -0.068 0.000 0.808 254 S HN 0.595 nan 8.310 nan 0.000 0.478 255 G N 0.262 109.085 108.800 0.039 0.000 3.262 255 G HA2 0.499 4.459 3.960 -0.000 0.000 0.228 255 G HA3 0.499 4.459 3.960 -0.000 0.000 0.228 255 G C 0.226 175.256 174.900 0.218 0.000 1.197 255 G CA 0.246 45.414 45.100 0.114 0.000 0.819 255 G HN 0.661 nan 8.290 nan 0.000 0.531 256 A N -0.046 122.923 122.820 0.248 0.000 2.520 256 A HA 0.300 4.620 4.320 -0.000 0.000 0.245 256 A C 1.225 178.911 177.584 0.170 0.000 1.072 256 A CA 0.169 52.428 52.037 0.370 0.000 0.761 256 A CB 0.497 19.721 19.000 0.374 0.000 1.004 256 A HN 0.426 nan 8.150 nan 0.000 0.499 257 Q N 1.113 120.962 119.800 0.081 0.000 2.250 257 Q HA 0.038 4.378 4.340 -0.000 0.000 0.200 257 Q C -0.962 174.840 176.000 -0.330 0.000 0.941 257 Q CA 1.034 56.717 55.803 -0.201 0.000 0.872 257 Q CB 0.162 28.691 28.738 -0.350 0.000 0.965 257 Q HN 0.775 nan 8.270 nan 0.000 0.480 258 Y N -0.755 119.639 120.300 0.157 0.000 2.421 258 Y HA 0.453 5.003 4.550 -0.000 0.000 0.339 258 Y C -0.982 175.021 175.900 0.173 0.000 0.996 258 Y CA -1.144 57.063 58.100 0.178 0.000 1.046 258 Y CB 2.114 40.662 38.460 0.147 0.000 1.226 258 Y HN -0.301 nan 8.280 nan 0.000 0.445 259 V N 4.364 124.503 119.914 0.375 0.000 2.448 259 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 259 V C -0.697 175.554 176.094 0.263 0.000 1.025 259 V CA -0.935 61.522 62.300 0.262 0.000 0.859 259 V CB 1.786 33.746 31.823 0.229 0.000 0.988 259 V HN 0.525 nan 8.190 nan 0.000 0.431 260 V N 4.701 124.673 119.914 0.097 0.000 2.328 260 V HA 0.623 4.743 4.120 -0.000 0.000 0.278 260 V C 0.678 176.787 176.094 0.026 0.000 1.021 260 V CA -0.593 61.695 62.300 -0.021 0.000 0.838 260 V CB 1.310 32.897 31.823 -0.393 0.000 0.999 260 V HN 0.974 nan 8.190 nan 0.000 0.447 261 A N 3.825 126.733 122.820 0.147 0.000 2.407 261 A HA 0.557 4.877 4.320 -0.000 0.000 0.248 261 A C 1.601 179.177 177.584 -0.013 0.000 1.082 261 A CA 0.383 52.484 52.037 0.107 0.000 0.785 261 A CB 0.511 19.622 19.000 0.185 0.000 1.020 261 A HN 1.039 nan 8.150 nan 0.000 0.489 262 G N 0.369 109.114 108.800 -0.091 0.000 2.443 262 G HA2 0.036 3.996 3.960 -0.000 0.000 0.219 262 G HA3 0.036 3.996 3.960 -0.000 0.000 0.219 262 G C 0.680 175.255 174.900 -0.541 0.000 1.131 262 G CA 0.748 45.654 45.100 -0.324 0.000 0.775 262 G HN 0.792 nan 8.290 nan 0.000 0.547 263 H N -0.588 118.473 119.070 -0.015 0.000 2.865 263 H HA 0.306 4.862 4.556 -0.000 0.000 0.372 263 H C -0.002 175.417 175.328 0.152 0.000 1.173 263 H CA -0.560 55.514 56.048 0.043 0.000 1.147 263 H CB 1.960 31.729 29.762 0.011 0.000 1.805 263 H HN 0.025 nan 8.280 nan 0.000 0.553 264 D N -0.075 120.541 120.400 0.359 0.000 3.364 264 D HA -0.240 4.400 4.640 -0.000 0.000 0.237 264 D C 0.398 176.849 176.300 0.252 0.000 1.750 264 D CA 1.019 55.207 54.000 0.314 0.000 1.121 264 D CB -0.347 40.642 40.800 0.315 0.000 0.767 264 D HN 0.619 nan 8.370 nan 0.000 0.926 278 K N 1.466 121.287 120.400 -0.965 0.000 2.103 278 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 278 K C 0.645 177.083 176.600 -0.269 0.000 1.048 278 K CA 1.591 57.331 56.287 -0.912 0.000 0.930 278 K CB -0.369 31.578 32.500 -0.921 0.000 0.716 278 K HN -0.099 nan 8.250 nan 0.000 0.444 279 D N 1.614 121.920 120.400 -0.156 0.000 2.363 279 D HA -0.059 4.581 4.640 -0.000 0.000 0.263 279 D C 0.461 176.782 176.300 0.034 0.000 1.258 279 D CA 0.279 54.249 54.000 -0.051 0.000 0.907 279 D CB 0.848 41.618 40.800 -0.050 0.000 1.107 279 D HN 0.028 nan 8.370 nan 0.000 0.495 280 Q N 3.147 122.985 119.800 0.063 0.000 2.431 280 Q HA -0.007 4.333 4.340 -0.000 0.000 0.210 280 Q C 0.827 176.885 176.000 0.098 0.000 0.958 280 Q CA 0.293 56.164 55.803 0.114 0.000 0.957 280 Q CB 0.110 28.920 28.738 0.120 0.000 1.007 280 Q HN 0.473 nan 8.270 nan 0.000 0.511 281 R N 0.029 120.572 120.500 0.072 0.000 2.391 281 R HA 0.057 4.397 4.340 -0.000 0.000 0.249 281 R C 1.939 178.310 176.300 0.118 0.000 0.957 281 R CA 0.337 56.483 56.100 0.077 0.000 1.093 281 R CB 0.202 30.527 30.300 0.042 0.000 1.156 281 R HN 0.212 nan 8.270 nan 0.000 0.526 282 S N 0.708 116.487 115.700 0.132 0.000 2.370 282 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 282 S C 1.899 176.602 174.600 0.171 0.000 1.033 282 S CA 0.914 59.217 58.200 0.171 0.000 1.011 282 S CB -0.222 63.084 63.200 0.176 0.000 0.852 282 S HN 0.258 nan 8.310 nan 0.000 0.457 283 I N 1.430 122.089 120.570 0.148 0.000 2.142 283 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 283 I C 3.010 179.192 176.117 0.108 0.000 1.078 283 I CA 1.381 62.760 61.300 0.132 0.000 1.343 283 I CB -0.375 37.706 38.000 0.136 0.000 1.046 283 I HN 0.309 nan 8.210 nan 0.000 0.405 284 Q N -0.429 119.438 119.800 0.112 0.000 2.224 284 Q HA -0.251 4.089 4.340 -0.000 0.000 0.203 284 Q C 2.002 178.058 176.000 0.093 0.000 0.970 284 Q CA 1.424 57.284 55.803 0.094 0.000 0.865 284 Q CB -0.459 28.331 28.738 0.087 0.000 0.922 284 Q HN 0.593 nan 8.270 nan 0.000 0.445 285 H N 0.188 119.271 119.070 0.022 0.000 2.395 285 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 285 H C 1.665 176.974 175.328 -0.032 0.000 1.070 285 H CA 1.892 57.943 56.048 0.005 0.000 1.356 285 H CB 0.203 29.977 29.762 0.020 0.000 1.401 285 H HN 0.049 nan 8.280 nan 0.000 0.524 286 T N 0.932 115.431 114.554 -0.093 0.000 2.720 286 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 286 T C 2.167 176.672 174.700 -0.324 0.000 1.037 286 T CA 1.469 63.431 62.100 -0.230 0.000 1.144 286 T CB -0.286 68.525 68.868 -0.096 0.000 0.864 286 T HN 0.255 nan 8.240 nan 0.000 0.444 287 L N 0.809 121.922 121.223 -0.183 0.000 2.083 287 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 287 L C 2.469 179.239 176.870 -0.167 0.000 1.083 287 L CA 1.072 55.815 54.840 -0.162 0.000 0.752 287 L CB -0.577 41.468 42.059 -0.023 0.000 0.899 287 L HN 0.150 nan 8.230 nan 0.000 0.433 288 D N 0.208 120.509 120.400 -0.166 0.000 2.117 288 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 288 D C 2.402 178.579 176.300 -0.204 0.000 0.987 288 D CA 1.195 55.106 54.000 -0.147 0.000 0.829 288 D CB -0.124 40.611 40.800 -0.108 0.000 0.961 288 D HN 0.270 nan 8.370 nan 0.000 0.460 289 L N 0.326 121.346 121.223 -0.339 0.000 2.093 289 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 289 L C 2.474 179.202 176.870 -0.237 0.000 1.085 289 L CA 0.565 55.230 54.840 -0.293 0.000 0.755 289 L CB -0.237 41.596 42.059 -0.377 0.000 0.904 289 L HN 0.011 nan 8.230 nan 0.000 0.435 290 I N -0.030 120.339 120.570 -0.336 0.000 2.202 290 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 290 I C 2.331 178.388 176.117 -0.100 0.000 1.091 290 I CA 1.484 62.605 61.300 -0.298 0.000 1.368 290 I CB -0.384 37.373 38.000 -0.405 0.000 1.058 290 I HN 0.324 nan 8.210 nan 0.000 0.410 291 N N 1.009 119.651 118.700 -0.097 0.000 2.069 291 N HA -0.275 4.465 4.740 -0.000 0.000 0.191 291 N C 1.837 177.339 175.510 -0.012 0.000 1.031 291 N CA 1.695 54.722 53.050 -0.037 0.000 0.852 291 N CB -0.115 38.350 38.487 -0.036 0.000 1.018 291 N HN 0.313 nan 8.380 nan 0.000 0.423 292 E N -1.177 119.008 120.200 -0.025 0.000 2.049 292 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 292 E C 1.818 178.425 176.600 0.012 0.000 1.007 292 E CA 1.309 57.702 56.400 -0.011 0.000 0.809 292 E CB -0.361 29.327 29.700 -0.020 0.000 0.749 292 E HN 0.575 nan 8.360 nan 0.000 0.450 293 Y N 1.358 121.608 120.300 -0.083 0.000 2.128 293 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 293 Y C 2.320 178.193 175.900 -0.045 0.000 1.154 293 Y CA 2.298 60.360 58.100 -0.063 0.000 1.149 293 Y CB -0.142 38.269 38.460 -0.081 0.000 0.976 293 Y HN 0.127 nan 8.280 nan 0.000 0.505 294 Q N 0.196 120.087 119.800 0.151 0.000 2.124 294 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 294 Q C 0.877 176.867 176.000 -0.017 0.000 0.977 294 Q CA 1.077 56.927 55.803 0.079 0.000 0.850 294 Q CB -0.166 28.619 28.738 0.078 0.000 0.901 294 Q HN 0.603 nan 8.270 nan 0.000 0.429 295 Q N 0.000 119.785 119.800 -0.026 0.000 2.315 295 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 295 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 295 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 295 Q HN 0.000 nan 8.270 nan 0.000 0.481