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_B 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 NEYQQKQ 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 0.000 176.474 176.300 0.290 0.000 2.045 41 D CA 0.000 54.123 54.000 0.205 0.000 0.868 41 D CB 0.000 40.920 40.800 0.199 0.000 0.688 42 V N 3.278 123.359 119.914 0.278 0.000 2.524 42 V HA 0.472 4.587 4.120 -0.008 0.000 0.297 42 V C -0.349 175.937 176.094 0.319 0.000 1.035 42 V CA -0.859 61.633 62.300 0.320 0.000 0.867 42 V CB 1.690 33.720 31.823 0.344 0.000 1.004 42 V HN 0.544 nan 8.190 nan 0.000 0.426 43 K N 5.131 125.739 120.400 0.346 0.000 2.213 43 K HA 0.753 5.068 4.320 -0.008 0.000 0.270 43 K C -1.277 175.514 176.600 0.318 0.000 1.002 43 K CA -0.495 55.980 56.287 0.313 0.000 0.868 43 K CB 1.119 33.825 32.500 0.344 0.000 1.093 43 K HN 0.675 nan 8.250 nan 0.000 0.454 44 I N 3.695 124.440 120.570 0.291 0.000 2.466 44 I HA 0.311 4.476 4.170 -0.008 0.000 0.289 44 I C -0.362 175.912 176.117 0.262 0.000 1.026 44 I CA -0.599 60.892 61.300 0.317 0.000 1.078 44 I CB 2.027 40.241 38.000 0.356 0.000 1.249 44 I HN 0.677 nan 8.210 nan 0.000 0.429 48 L N 2.911 123.858 121.223 -0.461 0.000 2.185 48 L HA 0.418 4.753 4.340 -0.008 0.000 0.198 48 L C -0.522 176.172 176.870 -0.294 0.000 1.079 48 L CA 1.504 56.106 54.840 -0.398 0.000 0.780 48 L CB 0.072 41.831 42.059 -0.500 0.000 0.955 48 L HN 0.626 nan 8.230 nan 0.000 0.462 49 K N -0.106 120.103 120.400 -0.319 0.000 2.589 49 K HA 0.327 4.642 4.320 -0.008 0.000 0.253 49 K C -0.549 175.905 176.600 -0.242 0.000 0.974 49 K CA -0.067 56.109 56.287 -0.185 0.000 0.835 49 K CB 0.695 33.154 32.500 -0.068 0.000 1.272 49 K HN 0.291 nan 8.250 nan 0.000 0.444 50 D N 2.167 122.456 120.400 -0.184 0.000 3.996 50 D HA -0.312 4.324 4.640 -0.008 0.000 0.140 50 D C -0.064 176.105 176.300 -0.219 0.000 0.829 50 D CA 1.900 55.809 54.000 -0.151 0.000 1.111 50 D CB -0.533 40.207 40.800 -0.101 0.000 0.516 50 D HN 0.726 nan 8.370 nan 0.000 0.517 51 N N 0.414 119.020 118.700 -0.156 0.000 2.276 51 N HA 0.277 5.012 4.740 -0.008 0.000 0.212 51 N C -0.326 175.097 175.510 -0.145 0.000 1.127 51 N CA -0.073 52.935 53.050 -0.069 0.000 0.834 51 N CB 0.313 38.810 38.487 0.017 0.000 1.014 51 N HN 0.154 nan 8.380 nan 0.000 0.491 52 L N 0.997 121.978 121.223 -0.403 0.000 2.296 52 L HA 0.440 4.775 4.340 -0.008 0.000 0.286 52 L C -1.471 174.992 176.870 -0.677 0.000 1.023 52 L CA -0.821 53.728 54.840 -0.486 0.000 0.812 52 L CB 0.213 41.924 42.059 -0.579 0.000 1.223 52 L HN 0.036 nan 8.230 nan 0.000 0.421 53 Y N 3.455 123.384 120.300 -0.618 0.000 2.485 53 Y HA 0.606 5.151 4.550 -0.008 0.000 0.345 53 Y C -0.271 175.293 175.900 -0.560 0.000 0.998 53 Y CA -0.844 56.880 58.100 -0.627 0.000 1.059 53 Y CB 2.087 39.979 38.460 -0.946 0.000 1.234 53 Y HN 0.361 nan 8.280 nan 0.000 0.461 54 V N 5.355 125.121 119.914 -0.246 0.000 2.394 54 V HA 0.545 4.661 4.120 -0.008 0.000 0.282 54 V C -1.491 174.605 176.094 0.004 0.000 1.031 54 V CA -0.596 61.535 62.300 -0.282 0.000 0.881 54 V CB 0.382 31.877 31.823 -0.547 0.000 0.982 54 V HN 0.679 nan 8.190 nan 0.000 0.451 55 Y N 3.181 123.456 120.300 -0.041 0.000 2.468 55 Y HA 0.896 5.441 4.550 -0.008 0.000 0.342 55 Y C -0.355 175.547 175.900 0.003 0.000 1.021 55 Y CA -0.796 57.368 58.100 0.106 0.000 1.079 55 Y CB 2.082 40.745 38.460 0.338 0.000 1.226 55 Y HN 0.490 nan 8.280 nan 0.000 0.460 56 T N 2.810 117.437 114.554 0.121 0.000 2.886 56 T HA 0.588 4.933 4.350 -0.008 0.000 0.292 56 T C -0.630 174.005 174.700 -0.109 0.000 1.012 56 T CA -0.772 61.277 62.100 -0.086 0.000 0.982 56 T CB 1.519 70.346 68.868 -0.068 0.000 1.018 56 T HN 0.917 nan 8.240 nan 0.000 0.451 57 T N 0.064 114.488 114.554 -0.215 0.000 2.916 57 T HA 0.794 5.139 4.350 -0.008 0.000 0.292 57 T C -1.441 173.054 174.700 -0.341 0.000 1.064 57 T CA -0.837 61.191 62.100 -0.121 0.000 1.011 57 T CB 1.187 70.143 68.868 0.147 0.000 1.152 57 T HN 0.463 nan 8.240 nan 0.000 0.510 58 Y N 0.165 120.610 120.300 0.242 0.000 2.446 58 Y HA 0.712 5.258 4.550 -0.008 0.000 0.345 58 Y C 0.166 176.117 175.900 0.084 0.000 0.984 58 Y CA -1.052 57.181 58.100 0.222 0.000 1.058 58 Y CB 2.099 40.647 38.460 0.146 0.000 1.220 58 Y HN 0.679 nan 8.280 nan 0.000 0.455 59 N N 0.644 119.422 118.700 0.130 0.000 2.397 59 N HA 0.292 5.027 4.740 -0.008 0.000 0.291 59 N C -1.693 173.776 175.510 -0.069 0.000 1.065 59 N CA -0.436 52.466 53.050 -0.247 0.000 0.884 59 N CB 1.921 39.794 38.487 -1.023 0.000 1.551 59 N HN 0.607 nan 8.380 nan 0.000 0.487 60 T N 3.421 117.883 114.554 -0.155 0.000 2.744 60 T HA 0.460 4.806 4.350 -0.008 0.000 0.291 60 T C -0.503 174.079 174.700 -0.196 0.000 0.957 60 T CA 0.018 62.078 62.100 -0.067 0.000 1.002 60 T CB -0.061 68.756 68.868 -0.084 0.000 0.919 60 T HN 0.213 nan 8.240 nan 0.000 0.468 61 F N 3.560 123.502 119.950 -0.013 0.000 2.403 61 F HA 0.362 4.884 4.527 -0.008 0.000 0.355 61 F C 0.844 176.659 175.800 0.025 0.000 1.119 61 F CA -1.195 56.824 58.000 0.033 0.000 1.007 61 F CB 0.767 39.870 39.000 0.173 0.000 1.194 61 F HN 0.510 nan 8.300 nan 0.000 0.443 62 N N 2.704 121.466 118.700 0.102 0.000 2.725 62 N HA -0.226 4.510 4.740 -0.008 0.000 0.251 62 N C 1.129 176.664 175.510 0.042 0.000 1.031 62 N CA 1.204 54.297 53.050 0.071 0.000 0.720 62 N CB -1.035 37.522 38.487 0.117 0.000 0.930 62 N HN 1.131 nan 8.380 nan 0.000 0.543 63 G N -2.709 106.095 108.800 0.007 0.000 2.241 63 G HA2 -0.332 3.624 3.960 -0.008 0.000 0.244 63 G HA3 -0.332 3.624 3.960 -0.008 0.000 0.244 63 G C 0.409 175.287 174.900 -0.038 0.000 0.998 63 G CA 0.803 45.894 45.100 -0.014 0.000 0.621 63 G HN 0.556 nan 8.290 nan 0.000 0.519 67 Y N 1.240 121.712 120.300 0.287 0.000 2.352 67 Y HA 0.620 5.165 4.550 -0.008 0.000 0.326 67 Y C 0.522 176.729 175.900 0.511 0.000 1.166 67 Y CA -0.166 58.167 58.100 0.388 0.000 1.182 67 Y CB 2.027 40.755 38.460 0.447 0.000 1.216 67 Y HN 0.606 nan 8.280 nan 0.000 0.474 68 A N 1.751 124.973 122.820 0.670 0.000 2.325 68 A HA 0.895 5.211 4.320 -0.008 0.000 0.333 68 A C -1.039 176.802 177.584 0.428 0.000 1.155 68 A CA -0.504 51.757 52.037 0.373 0.000 0.814 68 A CB 0.633 19.769 19.000 0.227 0.000 1.206 68 A HN 0.810 nan 8.150 nan 0.000 0.482 69 A N 2.576 125.501 122.820 0.176 0.000 2.330 69 A HA 0.671 4.987 4.320 -0.008 0.000 0.313 69 A C -0.719 176.704 177.584 -0.268 0.000 1.124 69 A CA -0.800 51.157 52.037 -0.133 0.000 0.774 69 A CB 0.664 19.572 19.000 -0.153 0.000 1.198 69 A HN 0.769 nan 8.150 nan 0.000 0.465 70 N N 0.863 119.349 118.700 -0.357 0.000 2.405 70 N HA 0.765 5.500 4.740 -0.008 0.000 0.299 70 N C -0.262 174.912 175.510 -0.560 0.000 1.075 70 N CA -0.013 52.791 53.050 -0.410 0.000 0.884 70 N CB 2.184 40.496 38.487 -0.291 0.000 1.194 70 N HN 0.886 nan 8.380 nan 0.000 0.491 71 A N 0.377 122.721 122.820 -0.793 0.000 2.534 71 A HA 0.797 5.112 4.320 -0.008 0.000 0.300 71 A C -1.021 176.172 177.584 -0.652 0.000 1.223 71 A CA -0.582 51.002 52.037 -0.756 0.000 0.666 71 A CB 0.927 19.380 19.000 -0.912 0.000 1.316 71 A HN 0.468 nan 8.150 nan 0.000 0.468 72 V N -2.564 117.185 119.914 -0.275 0.000 3.159 72 V HA 0.934 5.049 4.120 -0.008 0.000 0.308 72 V C -1.115 175.104 176.094 0.209 0.000 1.190 72 V CA -0.764 61.475 62.300 -0.101 0.000 1.037 72 V CB 1.328 32.942 31.823 -0.349 0.000 1.060 72 V HN 1.887 nan 8.190 nan 0.000 0.437 73 Y N 1.827 122.194 120.300 0.113 0.000 2.524 73 Y HA 0.900 5.445 4.550 -0.008 0.000 0.347 73 Y C -1.481 174.387 175.900 -0.054 0.000 1.005 73 Y CA -1.862 56.264 58.100 0.045 0.000 1.025 73 Y CB 1.879 40.399 38.460 0.101 0.000 1.275 73 Y HN 0.866 nan 8.280 nan 0.000 0.460 74 L N 3.495 124.791 121.223 0.121 0.000 2.333 74 L HA 0.780 5.115 4.340 -0.008 0.000 0.280 74 L C -1.502 175.423 176.870 0.090 0.000 1.004 74 L CA -0.820 54.035 54.840 0.025 0.000 0.820 74 L CB 1.897 43.936 42.059 -0.034 0.000 1.247 74 L HN 0.664 nan 8.230 nan 0.000 0.416 75 V N 4.290 124.244 119.914 0.066 0.000 2.364 75 V HA 0.575 4.690 4.120 -0.008 0.000 0.272 75 V C 0.534 176.635 176.094 0.012 0.000 1.036 75 V CA 0.032 62.322 62.300 -0.016 0.000 0.880 75 V CB 0.903 32.644 31.823 -0.136 0.000 0.991 75 V HN 0.949 nan 8.190 nan 0.000 0.460 76 T N 0.070 114.635 114.554 0.018 0.000 2.927 76 T HA 0.375 4.720 4.350 -0.008 0.000 0.286 76 T C 0.735 175.450 174.700 0.024 0.000 1.040 76 T CA -0.102 62.020 62.100 0.036 0.000 1.010 76 T CB 1.700 70.606 68.868 0.065 0.000 1.177 76 T HN 0.645 nan 8.240 nan 0.000 0.546 77 D N -0.553 119.864 120.400 0.029 0.000 2.350 77 D HA -0.019 4.616 4.640 -0.008 0.000 0.216 77 D C 1.318 177.632 176.300 0.023 0.000 0.968 77 D CA 0.740 54.754 54.000 0.023 0.000 0.894 77 D CB -0.088 40.725 40.800 0.022 0.000 0.909 77 D HN 0.632 nan 8.370 nan 0.000 0.520 78 K N -0.626 119.792 120.400 0.029 0.000 2.354 78 K HA 0.421 4.736 4.320 -0.008 0.000 0.194 78 K C 0.737 177.354 176.600 0.028 0.000 1.038 78 K CA 0.277 56.582 56.287 0.030 0.000 1.052 78 K CB 1.259 33.781 32.500 0.037 0.000 0.861 78 K HN 0.248 nan 8.250 nan 0.000 0.535 79 G N 0.276 109.089 108.800 0.021 0.000 2.357 79 G HA2 -0.009 3.946 3.960 -0.008 0.000 0.289 79 G HA3 -0.009 3.946 3.960 -0.008 0.000 0.289 79 G C -1.690 173.207 174.900 -0.005 0.000 1.302 79 G CA -1.055 44.050 45.100 0.008 0.000 0.936 79 G HN -0.138 nan 8.290 nan 0.000 0.513 80 V N 0.071 119.965 119.914 -0.033 0.000 2.427 80 V HA 0.595 4.710 4.120 -0.008 0.000 0.286 80 V C 0.345 176.415 176.094 -0.040 0.000 1.034 80 V CA -0.659 61.606 62.300 -0.058 0.000 0.893 80 V CB 1.429 33.153 31.823 -0.164 0.000 0.982 80 V HN 0.755 nan 8.190 nan 0.000 0.452 81 V N 5.754 125.662 119.914 -0.010 0.000 2.370 81 V HA 0.387 4.502 4.120 -0.008 0.000 0.279 81 V C -0.084 175.984 176.094 -0.044 0.000 1.029 81 V CA -0.462 61.816 62.300 -0.037 0.000 0.870 81 V CB 1.684 33.480 31.823 -0.045 0.000 0.984 81 V HN 0.611 nan 8.190 nan 0.000 0.451 82 V N 6.293 126.137 119.914 -0.118 0.000 2.398 82 V HA 0.457 4.573 4.120 -0.008 0.000 0.286 82 V C -0.053 175.991 176.094 -0.084 0.000 1.026 82 V CA -0.570 61.689 62.300 -0.069 0.000 0.868 82 V CB 1.717 33.378 31.823 -0.270 0.000 0.982 82 V HN 0.567 nan 8.190 nan 0.000 0.443 83 I N 4.393 124.987 120.570 0.040 0.000 2.353 83 I HA 0.441 4.606 4.170 -0.008 0.000 0.293 83 I C 0.531 176.680 176.117 0.053 0.000 0.992 83 I CA 0.251 61.549 61.300 -0.004 0.000 1.268 83 I CB 0.829 38.815 38.000 -0.024 0.000 1.387 83 I HN 0.718 nan 8.210 nan 0.000 0.478 84 D N 3.334 123.743 120.400 0.014 0.000 3.369 84 D HA -0.220 4.415 4.640 -0.008 0.000 0.217 84 D C -0.211 176.175 176.300 0.143 0.000 1.532 84 D CA 1.227 55.243 54.000 0.027 0.000 1.126 84 D CB -0.403 40.355 40.800 -0.070 0.000 0.683 84 D HN 0.824 nan 8.370 nan 0.000 0.827 85 C N -3.615 115.786 119.300 0.167 0.000 3.306 85 C HA 0.667 5.122 4.460 -0.008 0.000 0.335 85 C C -2.960 172.194 174.990 0.274 0.000 1.382 85 C CA -1.432 57.751 59.018 0.276 0.000 1.254 85 C CB 1.144 29.043 27.740 0.266 0.000 1.555 85 C HN 0.447 nan 8.230 nan 0.000 0.463 86 P HA 0.104 nan 4.420 nan 0.000 0.269 86 P C -0.899 176.635 177.300 0.390 0.000 1.209 86 P CA 0.325 63.593 63.100 0.280 0.000 0.776 86 P CB 0.310 32.137 31.700 0.212 0.000 0.876 87 W N 4.611 125.972 121.300 0.101 0.000 2.290 87 W HA 0.492 5.148 4.660 -0.007 0.000 0.408 87 W C 0.069 176.605 176.519 0.029 0.000 0.966 87 W CA 0.303 57.708 57.345 0.101 0.000 1.579 87 W CB -0.908 28.628 29.460 0.127 0.000 1.662 87 W HN 0.576 nan 8.180 nan 0.000 0.341 88 G N 3.980 112.881 108.800 0.167 0.000 2.873 88 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.507 88 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.507 88 G C 0.523 175.070 174.900 -0.589 0.000 1.440 88 G CA -0.247 44.765 45.100 -0.146 0.000 1.016 88 G HN 0.469 nan 8.290 nan 0.000 0.615 89 E N 1.087 120.851 120.200 -0.727 0.000 2.209 89 E HA -0.184 4.161 4.350 -0.008 0.000 0.196 89 E C 1.430 177.466 176.600 -0.940 0.000 0.993 89 E CA 1.351 56.949 56.400 -1.336 0.000 0.819 89 E CB -0.074 29.327 29.700 -0.498 0.000 0.745 89 E HN 0.566 nan 8.360 nan 0.000 0.477 90 D N 1.396 121.497 120.400 -0.498 0.000 2.371 90 D HA -0.109 4.526 4.640 -0.008 0.000 0.234 90 D C 0.956 177.101 176.300 -0.258 0.000 1.049 90 D CA 0.447 54.268 54.000 -0.299 0.000 0.907 90 D CB 0.037 40.726 40.800 -0.186 0.000 0.891 90 D HN 0.296 nan 8.370 nan 0.000 0.531 91 K N -0.939 119.242 120.400 -0.365 0.000 2.402 91 K HA 0.144 4.459 4.320 -0.008 0.000 0.204 91 K C 0.917 177.492 176.600 -0.043 0.000 1.056 91 K CA -0.409 55.791 56.287 -0.145 0.000 1.069 91 K CB 0.294 32.764 32.500 -0.049 0.000 0.888 91 K HN -0.083 nan 8.250 nan 0.000 0.546 92 F N 2.170 121.969 119.950 -0.251 0.000 2.102 92 F HA -0.123 4.399 4.527 -0.007 0.000 0.298 92 F C 2.366 177.917 175.800 -0.415 0.000 1.105 92 F CA 1.108 58.795 58.000 -0.521 0.000 1.239 92 F CB -0.647 37.595 39.000 -1.264 0.000 0.991 92 F HN -0.101 nan 8.300 nan 0.000 0.474 93 K N 1.043 121.359 120.400 -0.140 0.000 2.057 93 K HA -0.135 4.180 4.320 -0.008 0.000 0.207 93 K C 2.259 178.899 176.600 0.068 0.000 1.049 93 K CA 1.689 57.993 56.287 0.029 0.000 0.931 93 K CB -0.655 31.873 32.500 0.046 0.000 0.714 93 K HN 0.253 nan 8.250 nan 0.000 0.440 94 S N -0.280 115.457 115.700 0.063 0.000 2.382 94 S HA -0.162 4.303 4.470 -0.008 0.000 0.228 94 S C 2.021 176.705 174.600 0.140 0.000 1.027 94 S CA 1.024 59.276 58.200 0.087 0.000 0.991 94 S CB -0.785 62.465 63.200 0.083 0.000 0.823 94 S HN 0.348 nan 8.310 nan 0.000 0.469 95 F N 4.022 123.986 119.950 0.023 0.000 2.084 95 F HA -0.067 4.455 4.527 -0.009 0.000 0.296 95 F C 2.704 178.502 175.800 -0.003 0.000 1.111 95 F CA 2.035 60.041 58.000 0.011 0.000 1.224 95 F CB -1.239 37.774 39.000 0.023 0.000 0.991 95 F HN 0.395 nan 8.300 nan 0.000 0.471 96 T N -2.543 111.939 114.554 -0.120 0.000 2.915 96 T HA -0.136 4.209 4.350 -0.008 0.000 0.269 96 T C 1.587 176.217 174.700 -0.117 0.000 1.071 96 T CA 1.348 63.326 62.100 -0.203 0.000 1.132 96 T CB -0.620 68.298 68.868 0.085 0.000 0.878 96 T HN 0.180 nan 8.240 nan 0.000 0.479 97 D N 1.274 121.655 120.400 -0.032 0.000 2.144 97 D HA -0.055 4.581 4.640 -0.008 0.000 0.199 97 D C 2.355 178.652 176.300 -0.005 0.000 0.984 97 D CA 0.831 54.838 54.000 0.012 0.000 0.834 97 D CB -0.168 40.649 40.800 0.029 0.000 0.955 97 D HN 0.378 nan 8.370 nan 0.000 0.465 98 E N 0.272 120.428 120.200 -0.073 0.000 2.106 98 E HA -0.070 4.275 4.350 -0.008 0.000 0.192 98 E C 2.434 178.914 176.600 -0.201 0.000 0.984 98 E CA 0.230 56.572 56.400 -0.096 0.000 0.806 98 E CB -0.120 29.555 29.700 -0.042 0.000 0.750 98 E HN 0.410 nan 8.360 nan 0.000 0.458 99 I N 0.263 120.630 120.570 -0.338 0.000 2.226 99 I HA -0.232 3.933 4.170 -0.008 0.000 0.245 99 I C 1.658 177.679 176.117 -0.161 0.000 1.100 99 I CA 0.575 61.663 61.300 -0.354 0.000 1.374 99 I CB -0.235 37.424 38.000 -0.568 0.000 1.057 99 I HN 0.046 nan 8.210 nan 0.000 0.413 103 K N 0.492 120.669 120.400 -0.372 0.000 2.186 103 K HA 0.095 4.410 4.320 -0.008 0.000 0.202 103 K C 1.182 177.325 176.600 -0.762 0.000 1.052 103 K CA 0.957 56.891 56.287 -0.588 0.000 0.965 103 K CB 0.172 32.191 32.500 -0.801 0.000 0.746 103 K HN 0.237 nan 8.250 nan 0.000 0.457 104 H N -1.684 117.251 119.070 -0.224 0.000 3.400 104 H HA 0.166 4.718 4.556 -0.007 0.000 0.251 104 H C 0.939 176.129 175.328 -0.230 0.000 1.040 104 H CA 0.674 56.605 56.048 -0.195 0.000 1.175 104 H CB 1.147 30.803 29.762 -0.178 0.000 1.487 104 H HN 0.304 nan 8.280 nan 0.000 0.505 105 G N 2.126 110.745 108.800 -0.302 0.000 2.273 105 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.280 105 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.280 105 G C 0.025 174.879 174.900 -0.077 0.000 1.047 105 G CA 0.713 45.546 45.100 -0.446 0.000 0.869 105 G HN 0.345 nan 8.290 nan 0.000 0.502 106 K N -1.003 119.406 120.400 0.014 0.000 2.378 106 K HA 0.655 4.970 4.320 -0.008 0.000 0.244 106 K C 0.350 176.983 176.600 0.056 0.000 1.039 106 K CA -1.024 55.288 56.287 0.042 0.000 0.863 106 K CB 1.676 34.175 32.500 -0.002 0.000 1.326 106 K HN 0.152 nan 8.250 nan 0.000 0.460 110 I N 1.116 121.692 120.570 0.009 0.000 4.057 110 I HA 0.599 4.764 4.170 -0.008 0.000 0.334 110 I C 0.323 176.486 176.117 0.077 0.000 1.308 110 I CA 0.488 61.816 61.300 0.047 0.000 1.125 110 I CB 0.646 38.678 38.000 0.053 0.000 1.034 110 I HN 0.564 nan 8.210 nan 0.000 0.401 111 M N 1.550 121.173 119.600 0.039 0.000 2.414 111 M HA 0.383 4.858 4.480 -0.008 0.000 0.287 111 M C -2.354 173.917 176.300 -0.048 0.000 1.181 111 M CA -0.403 54.951 55.300 0.090 0.000 0.933 111 M CB 2.568 35.254 32.600 0.143 0.000 1.732 111 M HN 0.178 nan 8.290 nan 0.000 0.486 112 N N 4.472 123.180 118.700 0.014 0.000 2.310 112 N HA 0.642 5.377 4.740 -0.008 0.000 0.292 112 N C -2.105 173.457 175.510 0.087 0.000 1.049 112 N CA -0.464 52.510 53.050 -0.127 0.000 0.849 112 N CB 1.968 40.297 38.487 -0.264 0.000 1.532 112 N HN 0.692 nan 8.380 nan 0.000 0.479 113 I N 2.182 122.768 120.570 0.026 0.000 2.447 113 I HA 0.392 4.557 4.170 -0.008 0.000 0.287 113 I C -0.181 175.982 176.117 0.077 0.000 1.023 113 I CA -0.747 60.617 61.300 0.108 0.000 1.083 113 I CB 1.908 39.902 38.000 -0.011 0.000 1.245 113 I HN 0.501 nan 8.210 nan 0.000 0.434 114 A N 3.285 126.171 122.820 0.111 0.000 2.301 114 A HA 0.510 4.825 4.320 -0.008 0.000 0.298 114 A C 0.912 178.532 177.584 0.060 0.000 1.185 114 A CA -0.329 51.741 52.037 0.055 0.000 0.830 114 A CB 0.427 19.453 19.000 0.044 0.000 1.112 114 A HN 0.841 nan 8.150 nan 0.000 0.508 115 T N -0.711 113.863 114.554 0.032 0.000 3.107 115 T HA 0.246 4.592 4.350 -0.008 0.000 0.249 115 T C 0.476 175.275 174.700 0.166 0.000 1.096 115 T CA 0.984 63.141 62.100 0.094 0.000 1.012 115 T CB -0.605 68.318 68.868 0.091 0.000 0.977 115 T HN 1.096 nan 8.240 nan 0.000 0.527 116 H N -1.396 117.656 119.070 -0.029 0.000 2.894 116 H HA 0.262 4.812 4.556 -0.008 0.000 0.282 116 H C 0.451 175.735 175.328 -0.073 0.000 1.448 116 H CA 0.001 56.003 56.048 -0.077 0.000 1.158 116 H CB 0.694 30.388 29.762 -0.113 0.000 1.818 116 H HN 0.040 nan 8.280 nan 0.000 0.493 117 S N -0.572 115.109 115.700 -0.032 0.000 2.515 117 S HA -0.026 4.439 4.470 -0.008 0.000 0.231 117 S C 0.305 174.927 174.600 0.036 0.000 0.987 117 S CA 0.275 58.461 58.200 -0.023 0.000 0.936 117 S CB -0.957 62.263 63.200 0.033 0.000 0.766 117 S HN 0.607 nan 8.310 nan 0.000 0.528 118 H N 1.375 120.410 119.070 -0.057 0.000 2.757 118 H HA 0.128 4.680 4.556 -0.007 0.000 0.370 118 H C 0.717 176.009 175.328 -0.061 0.000 1.172 118 H CA -0.272 55.763 56.048 -0.021 0.000 1.426 118 H CB 0.428 30.253 29.762 0.104 0.000 1.438 118 H HN 0.162 nan 8.280 nan 0.000 0.612 119 D N 0.856 121.376 120.400 0.200 0.000 2.190 119 D HA -0.171 4.464 4.640 -0.008 0.000 0.200 119 D C 1.398 177.801 176.300 0.172 0.000 0.992 119 D CA 1.447 55.581 54.000 0.223 0.000 0.854 119 D CB -0.261 40.745 40.800 0.343 0.000 0.936 119 D HN 0.662 nan 8.370 nan 0.000 0.462 120 D N -0.737 119.616 120.400 -0.077 0.000 2.349 120 D HA -0.057 4.579 4.640 -0.008 0.000 0.224 120 D C 1.448 177.623 176.300 -0.208 0.000 1.029 120 D CA 0.279 54.096 54.000 -0.306 0.000 0.879 120 D CB 0.248 40.450 40.800 -0.996 0.000 0.906 120 D HN 0.099 nan 8.370 nan 0.000 0.528 121 R N -0.043 120.351 120.500 -0.176 0.000 2.437 121 R HA 0.358 4.693 4.340 -0.008 0.000 0.184 121 R C 1.541 177.813 176.300 -0.047 0.000 0.850 121 R CA 0.943 56.938 56.100 -0.176 0.000 1.073 121 R CB -0.346 29.712 30.300 -0.402 0.000 1.336 121 R HN 0.173 nan 8.270 nan 0.000 0.640 122 A N 0.655 123.460 122.820 -0.026 0.000 2.390 122 A HA 0.314 4.630 4.320 -0.008 0.000 0.232 122 A C 1.759 179.406 177.584 0.105 0.000 1.233 122 A CA 0.587 52.650 52.037 0.044 0.000 0.907 122 A CB -0.101 18.913 19.000 0.024 0.000 0.967 122 A HN 0.284 nan 8.150 nan 0.000 0.512 123 G N 0.091 108.985 108.800 0.157 0.000 2.470 123 G HA2 0.044 3.999 3.960 -0.008 0.000 0.220 123 G HA3 0.044 3.999 3.960 -0.008 0.000 0.220 123 G C 1.186 176.226 174.900 0.233 0.000 1.121 123 G CA 1.138 46.395 45.100 0.262 0.000 0.766 123 G HN 0.670 nan 8.290 nan 0.000 0.553 124 G N -0.026 108.777 108.800 0.005 0.000 3.189 124 G HA2 0.251 4.206 3.960 -0.008 0.000 0.225 124 G HA3 0.251 4.206 3.960 -0.008 0.000 0.225 124 G C 1.486 176.368 174.900 -0.030 0.000 1.159 124 G CA -0.268 44.560 45.100 -0.454 0.000 0.763 124 G HN 0.383 nan 8.290 nan 0.000 0.549 125 L N -0.012 121.273 121.223 0.103 0.000 2.042 125 L HA -0.122 4.213 4.340 -0.008 0.000 0.210 125 L C 2.680 179.608 176.870 0.096 0.000 1.076 125 L CA 1.741 56.664 54.840 0.139 0.000 0.749 125 L CB -0.148 41.972 42.059 0.102 0.000 0.893 125 L HN 0.368 nan 8.230 nan 0.000 0.432 126 E N -0.501 119.739 120.200 0.068 0.000 2.047 126 E HA -0.276 4.069 4.350 -0.008 0.000 0.191 126 E C 2.229 178.848 176.600 0.032 0.000 0.987 126 E CA 1.227 57.661 56.400 0.057 0.000 0.799 126 E CB -0.206 29.543 29.700 0.082 0.000 0.752 126 E HN 0.424 nan 8.360 nan 0.000 0.449 127 Y N 0.168 120.379 120.300 -0.149 0.000 2.114 127 Y HA -0.249 4.296 4.550 -0.008 0.000 0.284 127 Y C 1.818 177.567 175.900 -0.251 0.000 1.143 127 Y CA 2.005 59.952 58.100 -0.255 0.000 1.135 127 Y CB -0.469 37.673 38.460 -0.529 0.000 0.980 127 Y HN 0.061 nan 8.280 nan 0.000 0.499 128 F N 0.187 120.089 119.950 -0.080 0.000 2.216 128 F HA -0.039 4.484 4.527 -0.007 0.000 0.300 128 F C 2.595 178.322 175.800 -0.122 0.000 1.085 128 F CA 1.364 59.292 58.000 -0.120 0.000 1.326 128 F CB -1.199 37.802 39.000 0.002 0.000 1.027 128 F HN 0.155 nan 8.300 nan 0.000 0.497 129 G N -0.580 108.268 108.800 0.079 0.000 2.402 129 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.216 129 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.216 129 G C 1.737 176.616 174.900 -0.036 0.000 1.162 129 G CA 0.727 45.846 45.100 0.032 0.000 0.777 129 G HN 0.310 nan 8.290 nan 0.000 0.539 130 K N 0.444 120.785 120.400 -0.098 0.000 2.097 130 K HA -0.017 4.298 4.320 -0.008 0.000 0.206 130 K C 1.550 178.053 176.600 -0.163 0.000 1.049 130 K CA 0.610 56.821 56.287 -0.126 0.000 0.933 130 K CB -0.343 32.070 32.500 -0.145 0.000 0.717 130 K HN 0.549 nan 8.250 nan 0.000 0.442 134 A N 0.631 123.493 122.820 0.069 0.000 2.351 134 A HA 0.668 4.983 4.320 -0.008 0.000 0.257 134 A C 0.300 177.959 177.584 0.126 0.000 1.087 134 A CA -0.166 51.931 52.037 0.101 0.000 0.798 134 A CB 0.612 19.682 19.000 0.117 0.000 1.033 134 A HN 0.218 nan 8.150 nan 0.000 0.488 135 K N 1.388 121.888 120.400 0.166 0.000 2.285 135 K HA 0.323 4.638 4.320 -0.008 0.000 0.286 135 K C -0.112 176.636 176.600 0.247 0.000 1.072 135 K CA 0.014 56.431 56.287 0.217 0.000 0.913 135 K CB 0.314 32.973 32.500 0.263 0.000 1.067 135 K HN 0.804 nan 8.250 nan 0.000 0.479 136 T N 1.168 115.813 114.554 0.150 0.000 2.867 136 T HA 0.427 4.773 4.350 -0.008 0.000 0.282 136 T C -0.745 174.006 174.700 0.086 0.000 1.000 136 T CA -0.588 61.617 62.100 0.175 0.000 1.042 136 T CB 0.590 69.534 68.868 0.128 0.000 0.973 136 T HN 0.380 nan 8.240 nan 0.000 0.465 137 Y N 0.552 121.007 120.300 0.258 0.000 2.553 137 Y HA 0.711 5.256 4.550 -0.008 0.000 0.347 137 Y C 0.390 176.423 175.900 0.222 0.000 1.019 137 Y CA -0.771 57.531 58.100 0.336 0.000 1.032 137 Y CB 2.647 41.434 38.460 0.545 0.000 1.284 137 Y HN 1.150 nan 8.280 nan 0.000 0.466 138 S N -0.884 114.983 115.700 0.279 0.000 2.611 138 S HA 0.600 5.065 4.470 -0.008 0.000 0.268 138 S C -0.723 173.609 174.600 -0.445 0.000 1.156 138 S CA -0.702 57.494 58.200 -0.007 0.000 0.817 138 S CB 1.027 64.219 63.200 -0.013 0.000 1.122 138 S HN 0.825 nan 8.310 nan 0.000 0.466 139 T N -0.227 113.972 114.554 -0.592 0.000 2.788 139 T HA 0.421 4.766 4.350 -0.008 0.000 0.287 139 T C 0.985 175.447 174.700 -0.396 0.000 1.007 139 T CA -0.508 61.117 62.100 -0.793 0.000 1.005 139 T CB 0.331 68.882 68.868 -0.529 0.000 1.012 139 T HN 0.734 nan 8.240 nan 0.000 0.530 140 K N -0.053 120.158 120.400 -0.315 0.000 2.148 140 K HA -0.007 4.308 4.320 -0.008 0.000 0.204 140 K C 2.234 178.737 176.600 -0.160 0.000 1.050 140 K CA 0.993 57.172 56.287 -0.179 0.000 0.942 140 K CB -0.249 32.175 32.500 -0.126 0.000 0.724 140 K HN 0.595 nan 8.250 nan 0.000 0.446 141 M N 0.677 120.155 119.600 -0.203 0.000 2.132 141 M HA -0.165 4.310 4.480 -0.008 0.000 0.263 141 M C 1.714 177.935 176.300 -0.131 0.000 1.065 141 M CA 1.604 56.799 55.300 -0.175 0.000 1.122 141 M CB -0.071 32.382 32.600 -0.245 0.000 1.365 141 M HN 0.052 nan 8.290 nan 0.000 0.411 142 T N 0.027 114.496 114.554 -0.142 0.000 2.788 142 T HA -0.187 4.159 4.350 -0.008 0.000 0.268 142 T C 1.219 175.882 174.700 -0.062 0.000 1.044 142 T CA 1.852 63.900 62.100 -0.087 0.000 1.139 142 T CB -0.455 68.365 68.868 -0.081 0.000 0.867 142 T HN 0.521 nan 8.240 nan 0.000 0.454 143 D N 0.752 121.104 120.400 -0.081 0.000 2.117 143 D HA -0.078 4.557 4.640 -0.008 0.000 0.197 143 D C 2.231 178.508 176.300 -0.039 0.000 0.987 143 D CA 1.189 55.156 54.000 -0.055 0.000 0.829 143 D CB -0.142 40.618 40.800 -0.067 0.000 0.961 143 D HN 0.209 nan 8.370 nan 0.000 0.460 144 S N -0.633 115.038 115.700 -0.048 0.000 2.382 144 S HA -0.085 4.380 4.470 -0.008 0.000 0.228 144 S C 2.079 176.670 174.600 -0.014 0.000 1.027 144 S CA 0.685 58.866 58.200 -0.033 0.000 0.991 144 S CB -0.224 62.951 63.200 -0.042 0.000 0.823 144 S HN 0.350 nan 8.310 nan 0.000 0.469 145 I N 1.285 121.847 120.570 -0.013 0.000 2.252 145 I HA -0.161 4.004 4.170 -0.008 0.000 0.245 145 I C 2.044 178.177 176.117 0.028 0.000 1.102 145 I CA 1.045 62.353 61.300 0.012 0.000 1.385 145 I CB -0.399 37.610 38.000 0.015 0.000 1.064 145 I HN 0.223 nan 8.210 nan 0.000 0.414 146 L N 0.591 121.826 121.223 0.020 0.000 2.046 146 L HA -0.210 4.125 4.340 -0.008 0.000 0.208 146 L C 2.876 179.762 176.870 0.025 0.000 1.077 146 L CA 1.365 56.224 54.840 0.031 0.000 0.747 146 L CB -0.747 41.326 42.059 0.024 0.000 0.896 146 L HN 0.248 nan 8.230 nan 0.000 0.432 147 A N 0.318 123.144 122.820 0.011 0.000 1.877 147 A HA -0.265 4.051 4.320 -0.008 0.000 0.216 147 A C 2.304 179.896 177.584 0.015 0.000 1.186 147 A CA 2.079 54.120 52.037 0.008 0.000 0.620 147 A CB -0.433 18.564 19.000 -0.003 0.000 0.822 147 A HN 0.262 nan 8.150 nan 0.000 0.443 148 K N 0.253 120.663 120.400 0.017 0.000 2.097 148 K HA -0.122 4.193 4.320 -0.008 0.000 0.206 148 K C 1.321 177.940 176.600 0.032 0.000 1.049 148 K CA 1.713 58.014 56.287 0.022 0.000 0.933 148 K CB -0.131 32.384 32.500 0.024 0.000 0.717 148 K HN 0.384 nan 8.250 nan 0.000 0.442 149 E N 1.152 121.376 120.200 0.041 0.000 2.489 149 E HA 0.039 4.384 4.350 -0.008 0.000 0.193 149 E C -0.243 176.383 176.600 0.044 0.000 1.057 149 E CA -0.055 56.375 56.400 0.050 0.000 0.866 149 E CB -0.406 29.336 29.700 0.070 0.000 0.916 149 E HN 0.298 nan 8.360 nan 0.000 0.500 168 P HA 0.083 nan 4.420 nan 0.000 0.266 168 P C -0.963 176.359 177.300 0.036 0.000 1.195 168 P CA 0.083 63.209 63.100 0.042 0.000 0.768 168 P CB 0.535 32.269 31.700 0.057 0.000 0.838 169 R N 1.436 121.946 120.500 0.016 0.000 2.856 169 R HA 0.770 5.105 4.340 -0.008 0.000 0.258 169 R C -0.146 176.152 176.300 -0.003 0.000 1.066 169 R CA -1.040 55.063 56.100 0.004 0.000 1.045 169 R CB 1.146 31.438 30.300 -0.014 0.000 1.178 169 R HN 0.440 nan 8.270 nan 0.000 0.499 170 A N 0.758 123.575 122.820 -0.005 0.000 2.332 170 A HA 0.101 4.416 4.320 -0.008 0.000 0.258 170 A C 0.529 178.056 177.584 -0.095 0.000 1.087 170 A CA -0.225 51.807 52.037 -0.008 0.000 0.802 170 A CB 0.506 19.532 19.000 0.043 0.000 1.042 170 A HN 0.859 nan 8.150 nan 0.000 0.489 171 Q N -0.833 118.864 119.800 -0.172 0.000 2.137 171 Q HA -0.000 4.335 4.340 -0.008 0.000 0.198 171 Q C -0.796 174.810 176.000 -0.656 0.000 0.960 171 Q CA 1.187 56.734 55.803 -0.427 0.000 0.847 171 Q CB 0.018 28.442 28.738 -0.525 0.000 0.915 171 Q HN 0.732 nan 8.270 nan 0.000 0.448 172 Y N -0.065 120.109 120.300 -0.209 0.000 2.446 172 Y HA 0.399 4.945 4.550 -0.007 0.000 0.345 172 Y C 0.018 175.920 175.900 0.003 0.000 0.984 172 Y CA -0.979 57.019 58.100 -0.170 0.000 1.058 172 Y CB 2.045 40.245 38.460 -0.433 0.000 1.220 172 Y HN -0.164 nan 8.280 nan 0.000 0.455 173 T N 0.056 114.742 114.554 0.219 0.000 2.906 173 T HA 0.852 5.197 4.350 -0.008 0.000 0.295 173 T C -1.104 173.738 174.700 0.237 0.000 1.061 173 T CA -0.803 61.375 62.100 0.129 0.000 1.000 173 T CB 1.527 70.385 68.868 -0.018 0.000 1.103 173 T HN 0.487 nan 8.240 nan 0.000 0.486 174 F N -0.860 119.171 119.950 0.136 0.000 2.613 174 F HA 0.712 5.235 4.527 -0.007 0.000 0.314 174 F C -0.595 175.226 175.800 0.035 0.000 1.075 174 F CA -1.489 56.563 58.000 0.086 0.000 0.945 174 F CB 1.010 40.068 39.000 0.096 0.000 1.310 174 F HN 0.547 nan 8.300 nan 0.000 0.467 175 D N 1.689 122.219 120.400 0.218 0.000 2.545 175 D HA 0.207 4.842 4.640 -0.008 0.000 0.227 175 D C 0.410 176.789 176.300 0.131 0.000 1.150 175 D CA 0.930 54.980 54.000 0.082 0.000 1.046 175 D CB -0.753 40.083 40.800 0.060 0.000 1.098 175 D HN 0.790 nan 8.370 nan 0.000 0.502 176 N N 1.543 120.264 118.700 0.034 0.000 1.964 176 N HA -0.262 4.474 4.740 -0.008 0.000 0.221 176 N C -0.446 175.295 175.510 0.384 0.000 0.848 176 N CA 1.513 54.594 53.050 0.051 0.000 3.585 176 N CB -0.585 37.820 38.487 -0.136 0.000 0.745 176 N HN 0.425 nan 8.380 nan 0.000 0.357 177 N N 0.868 119.795 118.700 0.379 0.000 2.269 177 N HA 0.481 5.216 4.740 -0.008 0.000 0.304 177 N C -1.169 174.392 175.510 0.084 0.000 1.072 177 N CA -0.273 52.952 53.050 0.291 0.000 0.802 177 N CB 2.522 41.150 38.487 0.234 0.000 1.348 177 N HN 0.218 nan 8.380 nan 0.000 0.484 178 K N 0.336 120.660 120.400 -0.127 0.000 2.569 178 K HA 0.281 4.596 4.320 -0.008 0.000 0.259 178 K C -1.557 174.852 176.600 -0.319 0.000 0.932 178 K CA -0.404 55.620 56.287 -0.439 0.000 0.833 178 K CB 1.299 33.100 32.500 -1.165 0.000 1.340 178 K HN 0.424 nan 8.250 nan 0.000 0.429 179 S N 3.017 118.492 115.700 -0.375 0.000 2.462 179 S HA 0.589 5.054 4.470 -0.008 0.000 0.294 179 S C -1.050 173.220 174.600 -0.550 0.000 1.144 179 S CA -0.501 57.525 58.200 -0.290 0.000 1.088 179 S CB 0.239 63.322 63.200 -0.195 0.000 1.009 179 S HN 0.346 nan 8.310 nan 0.000 0.484 180 F N 1.954 121.487 119.950 -0.696 0.000 2.538 180 F HA 0.660 5.184 4.527 -0.005 0.000 0.325 180 F C 0.222 175.583 175.800 -0.732 0.000 1.066 180 F CA -0.990 56.490 58.000 -0.866 0.000 0.946 180 F CB 1.521 39.615 39.000 -1.510 0.000 1.199 180 F HN 0.263 nan 8.300 nan 0.000 0.473 181 K N 1.856 122.077 120.400 -0.298 0.000 2.613 181 K HA 0.666 4.981 4.320 -0.008 0.000 0.248 181 K C -2.197 174.359 176.600 -0.073 0.000 0.959 181 K CA -0.347 55.836 56.287 -0.174 0.000 0.855 181 K CB 1.305 33.723 32.500 -0.137 0.000 1.143 181 K HN 0.391 nan 8.250 nan 0.000 0.437 182 V N 4.492 124.412 119.914 0.010 0.000 2.443 182 V HA 0.706 4.821 4.120 -0.008 0.000 0.293 182 V C 0.910 177.049 176.094 0.074 0.000 1.021 182 V CA 0.054 62.401 62.300 0.078 0.000 0.848 182 V CB 0.635 32.568 31.823 0.185 0.000 0.998 182 V HN 1.016 nan 8.190 nan 0.000 0.424 183 G N 4.629 113.456 108.800 0.045 0.000 2.591 183 G HA2 -0.351 3.604 3.960 -0.008 0.000 0.298 183 G HA3 -0.351 3.604 3.960 -0.008 0.000 0.298 183 G C 0.889 175.807 174.900 0.030 0.000 1.195 183 G CA 0.861 45.984 45.100 0.037 0.000 0.989 183 G HN 0.806 nan 8.290 nan 0.000 0.551 184 K N 0.690 121.112 120.400 0.036 0.000 2.393 184 K HA 0.378 4.694 4.320 -0.008 0.000 0.193 184 K C 0.774 177.398 176.600 0.040 0.000 1.026 184 K CA 0.837 57.141 56.287 0.028 0.000 1.064 184 K CB -0.076 32.439 32.500 0.024 0.000 0.833 184 K HN 0.391 nan 8.250 nan 0.000 0.521 185 S N 0.869 116.612 115.700 0.071 0.000 2.616 185 S HA 0.276 4.742 4.470 -0.008 0.000 0.277 185 S C -0.797 173.865 174.600 0.104 0.000 1.234 185 S CA -0.621 57.648 58.200 0.115 0.000 1.028 185 S CB 1.559 64.872 63.200 0.189 0.000 0.988 185 S HN 0.179 nan 8.310 nan 0.000 0.522 186 E N 0.689 120.951 120.200 0.104 0.000 2.340 186 E HA 0.641 4.986 4.350 -0.008 0.000 0.273 186 E C -1.426 175.192 176.600 0.031 0.000 0.891 186 E CA -0.682 55.706 56.400 -0.020 0.000 0.757 186 E CB 2.011 31.681 29.700 -0.051 0.000 1.231 186 E HN 0.563 nan 8.360 nan 0.000 0.439 187 F N -0.793 119.041 119.950 -0.194 0.000 2.741 187 F HA 0.437 4.961 4.527 -0.005 0.000 0.311 187 F C -1.639 174.039 175.800 -0.204 0.000 1.149 187 F CA -1.104 56.639 58.000 -0.427 0.000 0.930 187 F CB 1.171 39.546 39.000 -1.042 0.000 1.312 187 F HN 0.328 nan 8.300 nan 0.000 0.450 188 Q N 1.063 120.877 119.800 0.022 0.000 2.389 188 Q HA 0.792 5.128 4.340 -0.008 0.000 0.277 188 Q C -2.201 173.911 176.000 0.186 0.000 1.082 188 Q CA -1.252 54.619 55.803 0.113 0.000 0.810 188 Q CB 2.836 31.675 28.738 0.167 0.000 1.374 188 Q HN 0.665 nan 8.270 nan 0.000 0.422 189 V N 2.916 122.961 119.914 0.219 0.000 2.407 189 V HA 0.360 4.476 4.120 -0.008 0.000 0.278 189 V C -1.241 175.075 176.094 0.369 0.000 1.037 189 V CA -0.525 61.938 62.300 0.273 0.000 0.900 189 V CB 0.721 32.736 31.823 0.321 0.000 0.983 189 V HN 0.759 nan 8.190 nan 0.000 0.459 190 Y N 5.690 126.141 120.300 0.253 0.000 2.391 190 Y HA 0.548 5.092 4.550 -0.009 0.000 0.341 190 Y C -1.182 174.891 175.900 0.289 0.000 0.965 190 Y CA -1.574 56.695 58.100 0.282 0.000 1.067 190 Y CB 1.518 40.200 38.460 0.369 0.000 1.199 190 Y HN 0.640 nan 8.280 nan 0.000 0.450 191 Y N 9.809 129.808 120.300 -0.501 0.000 2.404 191 Y HA 0.443 4.987 4.550 -0.010 0.000 0.344 191 Y C -1.961 173.371 175.900 -0.946 0.000 0.970 191 Y CA -3.119 54.679 58.100 -0.503 0.000 1.180 191 Y CB 1.369 39.693 38.460 -0.226 0.000 1.138 191 Y HN 0.537 nan 8.280 nan 0.000 0.510 192 P HA 0.243 nan 4.420 nan 0.000 0.240 192 P C 0.171 177.030 177.300 -0.735 0.000 1.190 192 P CA 1.251 63.874 63.100 -0.796 0.000 0.781 192 P CB 0.782 32.308 31.700 -0.290 0.000 0.931 193 G N 0.057 108.074 108.800 -1.306 0.000 2.371 193 G HA2 -0.074 3.881 3.960 -0.008 0.000 0.663 193 G HA3 -0.074 3.881 3.960 -0.008 0.000 0.663 193 G C -1.382 173.124 174.900 -0.655 0.000 1.311 193 G CA -0.995 43.548 45.100 -0.929 0.000 0.985 193 G HN 0.072 nan 8.290 nan 0.000 0.566 194 K N 0.007 120.181 120.400 -0.376 0.000 2.295 194 K HA 0.547 4.862 4.320 -0.008 0.000 0.270 194 K C 1.017 177.417 176.600 -0.334 0.000 1.011 194 K CA 0.491 56.569 56.287 -0.348 0.000 0.953 194 K CB 1.318 33.499 32.500 -0.532 0.000 0.956 194 K HN 1.138 nan 8.250 nan 0.000 0.477 195 G N 0.286 108.811 108.800 -0.459 0.000 3.504 195 G HA2 -0.138 3.818 3.960 -0.008 0.000 0.157 195 G HA3 -0.138 3.818 3.960 -0.008 0.000 0.157 195 G C 0.624 174.750 174.900 -1.290 0.000 1.245 195 G CA -0.085 44.462 45.100 -0.921 0.000 1.410 195 G HN 0.732 nan 8.290 nan 0.000 0.731 196 H N 1.369 119.433 119.070 -1.675 0.000 2.387 196 H HA 0.140 4.691 4.556 -0.008 0.000 0.299 196 H C 1.204 176.172 175.328 -0.601 0.000 1.099 196 H CA 2.693 58.004 56.048 -1.229 0.000 1.315 196 H CB -0.051 29.253 29.762 -0.764 0.000 1.380 196 H HN 0.618 nan 8.280 nan 0.000 0.513 197 T N -4.972 109.232 114.554 -0.584 0.000 2.787 197 T HA 0.633 4.978 4.350 -0.008 0.000 0.297 197 T C 1.041 175.607 174.700 -0.222 0.000 1.221 197 T CA -0.482 61.397 62.100 -0.369 0.000 1.006 197 T CB 1.000 69.616 68.868 -0.419 0.000 1.328 197 T HN 0.130 nan 8.240 nan 0.000 0.509 198 A N 0.498 123.242 122.820 -0.125 0.000 2.014 198 A HA 0.073 4.388 4.320 -0.008 0.000 0.218 198 A C 1.725 179.262 177.584 -0.079 0.000 1.163 198 A CA 1.566 53.470 52.037 -0.223 0.000 0.652 198 A CB -0.762 18.100 19.000 -0.230 0.000 0.808 198 A HN 0.920 nan 8.150 nan 0.000 0.449 199 D N 0.215 120.568 120.400 -0.079 0.000 2.349 199 D HA -0.058 4.578 4.640 -0.008 0.000 0.214 199 D C 0.135 176.461 176.300 0.043 0.000 1.063 199 D CA -0.178 53.789 54.000 -0.055 0.000 0.847 199 D CB -1.263 39.480 40.800 -0.094 0.000 0.933 199 D HN 0.702 nan 8.370 nan 0.000 0.513 200 N N 1.065 119.759 118.700 -0.010 0.000 2.357 200 N HA 0.096 4.831 4.740 -0.008 0.000 0.257 200 N C 0.275 175.844 175.510 0.098 0.000 1.250 200 N CA -0.249 52.791 53.050 -0.017 0.000 0.862 200 N CB 1.197 39.564 38.487 -0.200 0.000 1.066 200 N HN 0.048 nan 8.380 nan 0.000 0.468 201 V N -0.972 119.013 119.914 0.118 0.000 3.074 201 V HA 0.773 4.888 4.120 -0.008 0.000 0.314 201 V C 0.157 176.326 176.094 0.125 0.000 1.117 201 V CA -1.042 61.348 62.300 0.150 0.000 1.014 201 V CB 1.320 33.275 31.823 0.220 0.000 1.057 201 V HN 0.633 nan 8.190 nan 0.000 0.438 202 V N -0.283 119.725 119.914 0.157 0.000 3.046 202 V HA 0.949 5.064 4.120 -0.008 0.000 0.316 202 V C -0.493 175.688 176.094 0.145 0.000 1.104 202 V CA -0.796 61.590 62.300 0.142 0.000 1.006 202 V CB 1.756 33.681 31.823 0.170 0.000 1.058 202 V HN 0.943 nan 8.190 nan 0.000 0.440 203 V N 2.402 122.365 119.914 0.081 0.000 2.487 203 V HA 0.444 4.559 4.120 -0.008 0.000 0.298 203 V C -0.769 175.336 176.094 0.018 0.000 1.028 203 V CA -0.356 61.962 62.300 0.031 0.000 0.860 203 V CB 1.725 33.537 31.823 -0.019 0.000 0.991 203 V HN 1.075 nan 8.190 nan 0.000 0.427 204 W N 5.964 127.065 121.300 -0.332 0.000 2.475 204 W HA 0.705 5.358 4.660 -0.011 0.000 0.317 204 W C -1.938 174.399 176.519 -0.304 0.000 1.046 204 W CA -0.624 56.499 57.345 -0.370 0.000 1.215 204 W CB 1.587 30.654 29.460 -0.655 0.000 1.335 204 W HN 0.464 nan 8.180 nan 0.000 0.471 210 K N 0.699 121.001 120.400 -0.162 0.000 2.025 210 K HA -0.048 4.267 4.320 -0.008 0.000 0.207 210 K C 0.487 177.026 176.600 -0.103 0.000 1.049 210 K CA 1.354 57.592 56.287 -0.081 0.000 0.933 210 K CB 0.211 32.691 32.500 -0.034 0.000 0.714 210 K HN 0.318 nan 8.250 nan 0.000 0.438 216 V N 1.808 121.551 119.914 -0.286 0.000 2.448 216 V HA 0.449 4.564 4.120 -0.008 0.000 0.295 216 V C -0.325 175.861 176.094 0.152 0.000 1.025 216 V CA -0.940 61.365 62.300 0.008 0.000 0.859 216 V CB 2.389 34.142 31.823 -0.117 0.000 0.988 216 V HN 0.236 nan 8.190 nan 0.000 0.431 217 L N 6.869 128.279 121.223 0.313 0.000 2.280 217 L HA 0.556 4.892 4.340 -0.008 0.000 0.287 217 L C -0.484 176.468 176.870 0.136 0.000 1.023 217 L CA -0.199 54.820 54.840 0.299 0.000 0.819 217 L CB 1.705 43.921 42.059 0.262 0.000 1.212 217 L HN 0.457 nan 8.230 nan 0.000 0.420 218 V N 6.430 126.408 119.914 0.106 0.000 2.356 218 V HA 0.244 4.359 4.120 -0.008 0.000 0.258 218 V C 1.506 177.617 176.094 0.030 0.000 1.065 218 V CA 0.135 62.445 62.300 0.018 0.000 0.935 218 V CB 0.617 32.457 31.823 0.028 0.000 1.061 218 V HN 0.969 nan 8.190 nan 0.000 0.484 219 G N 3.232 112.049 108.800 0.028 0.000 2.430 219 G HA2 0.375 4.330 3.960 -0.008 0.000 0.216 219 G HA3 0.375 4.330 3.960 -0.008 0.000 0.216 219 G C 0.907 175.819 174.900 0.019 0.000 1.146 219 G CA 0.730 45.862 45.100 0.053 0.000 0.793 219 G HN 1.317 nan 8.290 nan 0.000 0.537 220 G N -1.127 107.650 108.800 -0.038 0.000 2.645 220 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.239 220 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.239 220 G C 0.872 175.718 174.900 -0.090 0.000 1.331 220 G CA 0.013 45.071 45.100 -0.070 0.000 0.890 220 G HN 0.701 nan 8.290 nan 0.000 0.572 221 C N -0.131 119.081 119.300 -0.148 0.000 2.511 221 C HA 0.233 4.688 4.460 -0.008 0.000 0.277 221 C C 2.617 177.488 174.990 -0.198 0.000 1.451 221 C CA 0.874 59.720 59.018 -0.286 0.000 1.735 221 C CB -1.718 25.632 27.740 -0.650 0.000 1.704 221 C HN 0.530 nan 8.230 nan 0.000 0.571 222 I N 0.423 120.948 120.570 -0.075 0.000 3.111 222 I HA 0.087 4.252 4.170 -0.008 0.000 0.272 222 I C 0.081 176.417 176.117 0.366 0.000 1.268 222 I CA 1.016 62.355 61.300 0.066 0.000 1.467 222 I CB 0.097 38.058 38.000 -0.065 0.000 1.087 222 I HN 0.082 nan 8.210 nan 0.000 0.467 223 I N 2.769 123.463 120.570 0.207 0.000 2.362 223 I HA 0.299 4.464 4.170 -0.008 0.000 0.289 223 I C -0.238 175.985 176.117 0.176 0.000 0.994 223 I CA -0.603 60.818 61.300 0.201 0.000 1.158 223 I CB 1.176 39.269 38.000 0.155 0.000 1.315 223 I HN -0.052 nan 8.210 nan 0.000 0.451 224 K N 3.342 123.841 120.400 0.165 0.000 2.118 224 K HA 0.326 4.641 4.320 -0.008 0.000 0.264 224 K C 0.255 176.975 176.600 0.199 0.000 1.000 224 K CA -0.463 55.920 56.287 0.160 0.000 0.929 224 K CB 1.550 34.099 32.500 0.081 0.000 1.021 224 K HN 0.557 nan 8.250 nan 0.000 0.463 225 S N 0.369 116.201 115.700 0.221 0.000 2.593 225 S HA 0.189 4.655 4.470 -0.008 0.000 0.269 225 S C 1.280 176.029 174.600 0.250 0.000 1.334 225 S CA 0.191 58.520 58.200 0.216 0.000 1.015 225 S CB 0.714 64.036 63.200 0.203 0.000 0.912 225 S HN 0.560 nan 8.310 nan 0.000 0.541 226 A N 2.044 124.942 122.820 0.129 0.000 2.067 226 A HA -0.042 4.273 4.320 -0.008 0.000 0.219 226 A C 1.572 179.021 177.584 -0.225 0.000 1.158 226 A CA 1.537 53.533 52.037 -0.068 0.000 0.661 226 A CB -0.469 18.483 19.000 -0.081 0.000 0.801 226 A HN 0.944 nan 8.150 nan 0.000 0.452 227 D N -0.652 119.738 120.400 -0.017 0.000 2.342 227 D HA 0.073 4.709 4.640 -0.008 0.000 0.221 227 D C -0.215 176.152 176.300 0.111 0.000 1.101 227 D CA 0.041 54.044 54.000 0.005 0.000 0.837 227 D CB -0.180 40.638 40.800 0.029 0.000 0.938 227 D HN 0.136 nan 8.370 nan 0.000 0.508 228 S N 1.033 116.862 115.700 0.215 0.000 2.533 228 S HA 0.024 4.489 4.470 -0.008 0.000 0.282 228 S C 1.040 175.793 174.600 0.254 0.000 1.304 228 S CA -0.438 57.913 58.200 0.251 0.000 1.063 228 S CB 2.254 65.601 63.200 0.246 0.000 0.881 228 S HN 0.273 nan 8.310 nan 0.000 0.493 229 K N 1.738 122.248 120.400 0.184 0.000 2.137 229 K HA -0.052 4.264 4.320 -0.008 0.000 0.202 229 K C 0.091 176.764 176.600 0.121 0.000 1.052 229 K CA 1.259 57.633 56.287 0.145 0.000 0.961 229 K CB 0.174 32.745 32.500 0.119 0.000 0.741 229 K HN 0.830 nan 8.250 nan 0.000 0.452 230 D N -2.174 118.298 120.400 0.119 0.000 2.732 230 D HA 0.090 4.725 4.640 -0.008 0.000 0.292 230 D C 0.540 176.871 176.300 0.051 0.000 1.135 230 D CA -0.729 53.321 54.000 0.083 0.000 1.071 230 D CB 0.306 41.171 40.800 0.108 0.000 1.457 230 D HN -0.104 nan 8.370 nan 0.000 0.547 231 L N -0.119 121.115 121.223 0.018 0.000 2.552 231 L HA 0.303 4.638 4.340 -0.008 0.000 0.227 231 L C 1.447 178.385 176.870 0.114 0.000 1.146 231 L CA 0.864 55.697 54.840 -0.012 0.000 0.858 231 L CB -1.148 40.836 42.059 -0.125 0.000 0.969 231 L HN 0.833 nan 8.230 nan 0.000 0.451 232 G N -0.541 108.316 108.800 0.095 0.000 2.512 232 G HA2 -0.385 3.570 3.960 -0.008 0.000 0.240 232 G HA3 -0.385 3.570 3.960 -0.008 0.000 0.240 232 G C -0.526 174.448 174.900 0.123 0.000 1.246 232 G CA -0.024 45.116 45.100 0.067 0.000 0.919 232 G HN 0.084 nan 8.290 nan 0.000 0.577 233 Y N 2.322 122.626 120.300 0.007 0.000 2.587 233 Y HA 0.497 5.042 4.550 -0.008 0.000 0.344 233 Y C 1.693 177.628 175.900 0.059 0.000 1.061 233 Y CA 0.147 58.257 58.100 0.016 0.000 1.370 233 Y CB -0.069 38.372 38.460 -0.032 0.000 1.163 233 Y HN 0.709 nan 8.280 nan 0.000 0.527 234 I N 2.330 122.634 120.570 -0.444 0.000 3.936 234 I HA 0.407 4.572 4.170 -0.008 0.000 0.330 234 I C 1.539 177.293 176.117 -0.605 0.000 1.509 234 I CA 0.128 61.158 61.300 -0.450 0.000 1.126 234 I CB 0.207 38.084 38.000 -0.205 0.000 1.115 234 I HN 0.714 nan 8.210 nan 0.000 0.424 235 G N 1.549 109.733 108.800 -1.028 0.000 2.479 235 G HA2 -0.146 3.810 3.960 -0.008 0.000 0.220 235 G HA3 -0.146 3.810 3.960 -0.008 0.000 0.220 235 G C 1.068 175.738 174.900 -0.383 0.000 1.115 235 G CA 0.681 45.457 45.100 -0.541 0.000 0.757 235 G HN 0.616 nan 8.290 nan 0.000 0.560 236 E N -0.548 119.349 120.200 -0.503 0.000 2.758 236 E HA 0.455 4.801 4.350 -0.008 0.000 0.215 236 E C 0.648 177.076 176.600 -0.287 0.000 0.985 236 E CA -0.418 55.837 56.400 -0.242 0.000 1.102 236 E CB 1.148 30.844 29.700 -0.007 0.000 1.042 236 E HN 0.326 nan 8.360 nan 0.000 0.480 237 A N 0.404 122.994 122.820 -0.383 0.000 2.271 237 A HA 0.477 4.792 4.320 -0.008 0.000 0.288 237 A C -0.924 176.491 177.584 -0.281 0.000 1.094 237 A CA -0.163 51.688 52.037 -0.309 0.000 0.828 237 A CB 0.280 19.122 19.000 -0.262 0.000 1.091 237 A HN 0.233 nan 8.150 nan 0.000 0.493 238 Y N 1.546 121.728 120.300 -0.196 0.000 2.837 238 Y HA 0.287 4.833 4.550 -0.007 0.000 0.356 238 Y C 1.077 176.987 175.900 0.017 0.000 1.035 238 Y CA -0.471 57.573 58.100 -0.093 0.000 1.165 238 Y CB 1.010 39.405 38.460 -0.109 0.000 1.147 238 Y HN 0.318 nan 8.280 nan 0.000 0.628 239 V N 0.623 120.609 119.914 0.121 0.000 2.568 239 V HA -0.302 3.813 4.120 -0.008 0.000 0.253 239 V C 1.481 177.668 176.094 0.155 0.000 1.072 239 V CA 1.825 64.227 62.300 0.170 0.000 1.084 239 V CB -0.166 31.595 31.823 -0.103 0.000 0.676 239 V HN 0.693 nan 8.190 nan 0.000 0.469 240 N N -0.036 118.740 118.700 0.127 0.000 2.515 240 N HA -0.061 4.674 4.740 -0.008 0.000 0.185 240 N C 1.143 176.717 175.510 0.106 0.000 1.109 240 N CA 0.881 53.995 53.050 0.105 0.000 0.903 240 N CB 0.015 38.556 38.487 0.089 0.000 0.969 240 N HN 0.585 nan 8.380 nan 0.000 0.450 241 D N -1.366 119.118 120.400 0.140 0.000 2.454 241 D HA -0.023 4.612 4.640 -0.008 0.000 0.214 241 D C 1.394 177.755 176.300 0.101 0.000 1.088 241 D CA -0.258 53.792 54.000 0.084 0.000 0.855 241 D CB 0.292 41.116 40.800 0.040 0.000 1.025 241 D HN 0.182 nan 8.370 nan 0.000 0.502 242 W N 2.890 124.154 121.300 -0.061 0.000 2.338 242 W HA -0.168 4.487 4.660 -0.008 0.000 0.304 242 W C 1.829 178.262 176.519 -0.144 0.000 1.212 242 W CA 1.363 58.653 57.345 -0.092 0.000 1.264 242 W CB -0.663 28.746 29.460 -0.085 0.000 1.142 242 W HN -0.090 nan 8.180 nan 0.000 0.512 243 T N 0.316 114.906 114.554 0.060 0.000 2.684 243 T HA -0.313 4.032 4.350 -0.008 0.000 0.267 243 T C 1.609 176.097 174.700 -0.353 0.000 1.036 243 T CA 2.221 64.187 62.100 -0.223 0.000 1.148 243 T CB -0.437 68.289 68.868 -0.236 0.000 0.863 243 T HN 0.088 nan 8.240 nan 0.000 0.436 244 Q N 1.213 120.930 119.800 -0.140 0.000 2.096 244 Q HA -0.078 4.257 4.340 -0.008 0.000 0.204 244 Q C 2.384 178.374 176.000 -0.017 0.000 0.982 244 Q CA 1.947 57.721 55.803 -0.049 0.000 0.850 244 Q CB -0.605 28.134 28.738 0.002 0.000 0.901 244 Q HN 0.410 nan 8.270 nan 0.000 0.422 245 S N -0.873 114.811 115.700 -0.028 0.000 2.370 245 S HA -0.125 4.340 4.470 -0.008 0.000 0.226 245 S C 1.884 176.510 174.600 0.043 0.000 1.033 245 S CA 1.301 59.476 58.200 -0.042 0.000 1.011 245 S CB -0.372 62.758 63.200 -0.117 0.000 0.852 245 S HN 0.283 nan 8.310 nan 0.000 0.457 246 V N 1.578 121.539 119.914 0.079 0.000 2.427 246 V HA -0.137 3.978 4.120 -0.008 0.000 0.248 246 V C 2.182 178.372 176.094 0.160 0.000 1.051 246 V CA 1.558 63.933 62.300 0.125 0.000 1.048 246 V CB -0.745 31.147 31.823 0.114 0.000 0.666 246 V HN 0.479 nan 8.190 nan 0.000 0.456 247 H N 0.549 119.659 119.070 0.067 0.000 2.387 247 H HA -0.074 4.477 4.556 -0.009 0.000 0.299 247 H C 2.318 177.659 175.328 0.022 0.000 1.090 247 H CA 1.407 57.476 56.048 0.035 0.000 1.332 247 H CB -0.434 29.340 29.762 0.020 0.000 1.386 247 H HN 0.402 nan 8.280 nan 0.000 0.516 248 N N 0.538 119.333 118.700 0.159 0.000 2.120 248 N HA -0.091 4.644 4.740 -0.008 0.000 0.188 248 N C 2.187 177.747 175.510 0.083 0.000 1.024 248 N CA 0.717 53.829 53.050 0.104 0.000 0.852 248 N CB -0.322 38.243 38.487 0.129 0.000 1.003 248 N HN 0.344 nan 8.380 nan 0.000 0.424 249 I N 1.302 121.979 120.570 0.179 0.000 2.179 249 I HA -0.261 3.904 4.170 -0.008 0.000 0.242 249 I C 2.388 178.573 176.117 0.115 0.000 1.088 249 I CA 1.074 62.517 61.300 0.239 0.000 1.357 249 I CB -0.269 37.912 38.000 0.301 0.000 1.051 249 I HN 0.154 nan 8.210 nan 0.000 0.409 250 Q N 0.143 120.006 119.800 0.106 0.000 2.096 250 Q HA -0.270 4.065 4.340 -0.008 0.000 0.204 250 Q C 2.278 178.253 176.000 -0.042 0.000 0.982 250 Q CA 1.468 57.307 55.803 0.061 0.000 0.850 250 Q CB -0.227 28.563 28.738 0.087 0.000 0.901 250 Q HN 0.489 nan 8.270 nan 0.000 0.422 251 Q N 1.161 120.910 119.800 -0.085 0.000 2.083 251 Q HA -0.148 4.188 4.340 -0.008 0.000 0.198 251 Q C 1.798 177.622 176.000 -0.293 0.000 0.969 251 Q CA 1.390 57.103 55.803 -0.151 0.000 0.838 251 Q CB 0.017 28.683 28.738 -0.120 0.000 0.900 251 Q HN 0.210 nan 8.270 nan 0.000 0.436 252 K N -0.990 119.114 120.400 -0.493 0.000 2.167 252 K HA -0.057 4.259 4.320 -0.008 0.000 0.203 252 K C 0.142 176.051 176.600 -1.151 0.000 1.052 252 K CA 0.692 56.428 56.287 -0.920 0.000 0.956 252 K CB 0.176 31.822 32.500 -1.424 0.000 0.735 252 K HN 0.050 nan 8.250 nan 0.000 0.451 253 F N 0.306 119.984 119.950 -0.454 0.000 2.879 253 F HA 0.289 4.811 4.527 -0.008 0.000 0.354 253 F C 1.288 176.886 175.800 -0.338 0.000 1.291 253 F CA -0.539 57.064 58.000 -0.661 0.000 1.238 253 F CB 0.487 38.971 39.000 -0.859 0.000 1.005 253 F HN -0.093 nan 8.300 nan 0.000 0.508 254 S N 0.686 116.308 115.700 -0.131 0.000 2.400 254 S HA -0.147 4.318 4.470 -0.008 0.000 0.232 254 S C 2.300 176.911 174.600 0.020 0.000 1.025 254 S CA 1.783 59.958 58.200 -0.042 0.000 0.993 254 S CB -0.325 62.836 63.200 -0.064 0.000 0.808 254 S HN 0.609 nan 8.310 nan 0.000 0.478 255 G N 0.195 109.022 108.800 0.045 0.000 2.920 255 G HA2 0.455 4.410 3.960 -0.008 0.000 0.208 255 G HA3 0.455 4.410 3.960 -0.008 0.000 0.208 255 G C 0.341 175.369 174.900 0.212 0.000 1.159 255 G CA 0.287 45.458 45.100 0.118 0.000 0.784 255 G HN 0.692 nan 8.290 nan 0.000 0.535 256 A N 0.130 123.109 122.820 0.266 0.000 2.567 256 A HA 0.194 4.509 4.320 -0.008 0.000 0.240 256 A C 1.291 178.978 177.584 0.173 0.000 1.053 256 A CA 0.598 52.864 52.037 0.381 0.000 0.755 256 A CB 0.309 19.540 19.000 0.385 0.000 0.978 256 A HN 0.454 nan 8.150 nan 0.000 0.507 257 Q N 1.212 121.060 119.800 0.080 0.000 2.250 257 Q HA 0.048 4.383 4.340 -0.008 0.000 0.200 257 Q C -0.930 174.876 176.000 -0.323 0.000 0.941 257 Q CA 0.973 56.658 55.803 -0.197 0.000 0.872 257 Q CB 0.187 28.718 28.738 -0.344 0.000 0.965 257 Q HN 0.779 nan 8.270 nan 0.000 0.480 258 Y N -0.677 119.714 120.300 0.153 0.000 2.421 258 Y HA 0.469 5.014 4.550 -0.008 0.000 0.339 258 Y C -0.994 175.010 175.900 0.173 0.000 0.996 258 Y CA -1.156 57.051 58.100 0.178 0.000 1.046 258 Y CB 2.179 40.724 38.460 0.143 0.000 1.226 258 Y HN -0.289 nan 8.280 nan 0.000 0.445 259 V N 4.321 124.465 119.914 0.383 0.000 2.448 259 V HA 0.495 4.610 4.120 -0.008 0.000 0.295 259 V C -0.743 175.514 176.094 0.272 0.000 1.025 259 V CA -0.939 61.522 62.300 0.269 0.000 0.859 259 V CB 1.830 33.795 31.823 0.237 0.000 0.988 259 V HN 0.522 nan 8.190 nan 0.000 0.431 260 V N 4.712 124.688 119.914 0.103 0.000 2.328 260 V HA 0.624 4.739 4.120 -0.008 0.000 0.278 260 V C 0.686 176.801 176.094 0.035 0.000 1.021 260 V CA -0.586 61.707 62.300 -0.013 0.000 0.838 260 V CB 1.307 32.897 31.823 -0.389 0.000 0.999 260 V HN 0.974 nan 8.190 nan 0.000 0.447 261 A N 3.832 126.746 122.820 0.157 0.000 2.407 261 A HA 0.553 4.868 4.320 -0.008 0.000 0.248 261 A C 1.607 179.188 177.584 -0.004 0.000 1.082 261 A CA 0.386 52.492 52.037 0.115 0.000 0.785 261 A CB 0.489 19.603 19.000 0.191 0.000 1.020 261 A HN 1.039 nan 8.150 nan 0.000 0.489 262 G N 0.302 109.055 108.800 -0.079 0.000 2.443 262 G HA2 0.045 4.000 3.960 -0.008 0.000 0.219 262 G HA3 0.045 4.000 3.960 -0.008 0.000 0.219 262 G C 0.683 175.272 174.900 -0.518 0.000 1.131 262 G CA 0.745 45.662 45.100 -0.306 0.000 0.775 262 G HN 0.791 nan 8.290 nan 0.000 0.547 263 H N -0.617 118.444 119.070 -0.016 0.000 2.865 263 H HA 0.296 4.848 4.556 -0.008 0.000 0.372 263 H C -0.016 175.404 175.328 0.154 0.000 1.173 263 H CA -0.572 55.501 56.048 0.042 0.000 1.147 263 H CB 1.917 31.688 29.762 0.016 0.000 1.805 263 H HN 0.024 nan 8.280 nan 0.000 0.553 264 D N 0.127 120.745 120.400 0.363 0.000 3.565 264 D HA -0.268 4.367 4.640 -0.008 0.000 0.257 264 D C 0.322 176.774 176.300 0.253 0.000 1.938 264 D CA 1.241 55.429 54.000 0.314 0.000 1.130 264 D CB -0.443 40.545 40.800 0.314 0.000 0.859 264 D HN 0.716 nan 8.370 nan 0.000 1.039 278 K N 1.470 121.287 120.400 -0.973 0.000 2.103 278 K HA -0.146 4.170 4.320 -0.008 0.000 0.207 278 K C 0.654 177.093 176.600 -0.268 0.000 1.048 278 K CA 1.615 57.358 56.287 -0.908 0.000 0.930 278 K CB -0.368 31.589 32.500 -0.906 0.000 0.716 278 K HN -0.094 nan 8.250 nan 0.000 0.444 279 D N 1.662 121.972 120.400 -0.151 0.000 2.363 279 D HA -0.057 4.579 4.640 -0.008 0.000 0.263 279 D C 0.419 176.742 176.300 0.039 0.000 1.258 279 D CA 0.259 54.232 54.000 -0.045 0.000 0.907 279 D CB 0.845 41.620 40.800 -0.041 0.000 1.107 279 D HN 0.026 nan 8.370 nan 0.000 0.495 280 Q N 3.172 123.012 119.800 0.066 0.000 2.431 280 Q HA -0.002 4.333 4.340 -0.008 0.000 0.210 280 Q C 0.773 176.833 176.000 0.100 0.000 0.958 280 Q CA 0.280 56.152 55.803 0.115 0.000 0.957 280 Q CB 0.098 28.908 28.738 0.120 0.000 1.007 280 Q HN 0.472 nan 8.270 nan 0.000 0.511 281 R N -0.114 120.433 120.500 0.078 0.000 2.388 281 R HA 0.065 4.400 4.340 -0.008 0.000 0.247 281 R C 1.923 178.299 176.300 0.127 0.000 0.931 281 R CA 0.329 56.478 56.100 0.082 0.000 1.082 281 R CB 0.254 30.580 30.300 0.043 0.000 1.135 281 R HN 0.209 nan 8.270 nan 0.000 0.525 282 S N 0.740 116.525 115.700 0.142 0.000 2.370 282 S HA -0.167 4.298 4.470 -0.008 0.000 0.226 282 S C 1.896 176.600 174.600 0.173 0.000 1.033 282 S CA 0.918 59.227 58.200 0.182 0.000 1.011 282 S CB -0.226 63.085 63.200 0.185 0.000 0.852 282 S HN 0.245 nan 8.310 nan 0.000 0.457 283 I N 1.469 122.129 120.570 0.150 0.000 2.133 283 I HA -0.162 4.003 4.170 -0.008 0.000 0.238 283 I C 3.055 179.235 176.117 0.105 0.000 1.074 283 I CA 1.399 62.776 61.300 0.129 0.000 1.342 283 I CB -0.435 37.647 38.000 0.137 0.000 1.053 283 I HN 0.291 nan 8.210 nan 0.000 0.404 284 Q N -0.259 119.608 119.800 0.113 0.000 2.226 284 Q HA -0.275 4.061 4.340 -0.008 0.000 0.204 284 Q C 2.044 178.103 176.000 0.098 0.000 0.975 284 Q CA 1.597 57.459 55.803 0.098 0.000 0.866 284 Q CB -0.559 28.234 28.738 0.091 0.000 0.915 284 Q HN 0.594 nan 8.270 nan 0.000 0.440 285 H N 0.093 119.177 119.070 0.023 0.000 2.428 285 H HA 0.004 4.555 4.556 -0.008 0.000 0.296 285 H C 1.651 176.960 175.328 -0.032 0.000 1.062 285 H CA 1.854 57.905 56.048 0.005 0.000 1.350 285 H CB 0.161 29.935 29.762 0.020 0.000 1.403 285 H HN 0.050 nan 8.280 nan 0.000 0.533 286 T N 0.934 115.400 114.554 -0.146 0.000 2.746 286 T HA -0.109 4.237 4.350 -0.008 0.000 0.267 286 T C 2.176 176.668 174.700 -0.347 0.000 1.039 286 T CA 1.427 63.359 62.100 -0.280 0.000 1.142 286 T CB -0.269 68.525 68.868 -0.124 0.000 0.866 286 T HN 0.255 nan 8.240 nan 0.000 0.444 287 L N 0.821 121.927 121.223 -0.195 0.000 2.083 287 L HA -0.120 4.215 4.340 -0.008 0.000 0.209 287 L C 2.477 179.248 176.870 -0.165 0.000 1.083 287 L CA 1.097 55.837 54.840 -0.167 0.000 0.752 287 L CB -0.585 41.458 42.059 -0.028 0.000 0.899 287 L HN 0.152 nan 8.230 nan 0.000 0.433 288 D N 0.218 120.528 120.400 -0.150 0.000 2.117 288 D HA -0.150 4.485 4.640 -0.008 0.000 0.197 288 D C 2.400 178.594 176.300 -0.175 0.000 0.987 288 D CA 1.212 55.143 54.000 -0.115 0.000 0.829 288 D CB -0.152 40.625 40.800 -0.037 0.000 0.961 288 D HN 0.269 nan 8.370 nan 0.000 0.460 289 L N 0.338 121.369 121.223 -0.320 0.000 2.093 289 L HA -0.098 4.238 4.340 -0.008 0.000 0.208 289 L C 2.489 179.220 176.870 -0.231 0.000 1.085 289 L CA 0.574 55.246 54.840 -0.280 0.000 0.755 289 L CB -0.246 41.582 42.059 -0.385 0.000 0.904 289 L HN 0.017 nan 8.230 nan 0.000 0.435 290 I N -0.007 120.362 120.570 -0.334 0.000 2.179 290 I HA -0.307 3.859 4.170 -0.008 0.000 0.242 290 I C 2.338 178.398 176.117 -0.095 0.000 1.088 290 I CA 1.518 62.640 61.300 -0.296 0.000 1.357 290 I CB -0.388 37.374 38.000 -0.398 0.000 1.051 290 I HN 0.334 nan 8.210 nan 0.000 0.409 291 N N 1.120 119.766 118.700 -0.089 0.000 2.069 291 N HA -0.230 4.505 4.740 -0.008 0.000 0.191 291 N C 1.749 177.256 175.510 -0.005 0.000 1.031 291 N CA 1.672 54.704 53.050 -0.030 0.000 0.852 291 N CB -0.042 38.428 38.487 -0.028 0.000 1.018 291 N HN 0.306 nan 8.380 nan 0.000 0.423 292 E N -1.243 118.948 120.200 -0.015 0.000 2.085 292 E HA -0.250 4.095 4.350 -0.008 0.000 0.194 292 E C 1.603 178.209 176.600 0.011 0.000 0.994 292 E CA 1.138 57.535 56.400 -0.005 0.000 0.801 292 E CB -0.292 29.402 29.700 -0.009 0.000 0.743 292 E HN 0.521 nan 8.360 nan 0.000 0.453 293 Y N 1.840 122.093 120.300 -0.078 0.000 2.181 293 Y HA -0.240 4.306 4.550 -0.008 0.000 0.288 293 Y C 2.201 178.076 175.900 -0.042 0.000 1.146 293 Y CA 1.799 59.862 58.100 -0.061 0.000 1.164 293 Y CB 0.026 38.437 38.460 -0.081 0.000 0.982 293 Y HN -0.009 nan 8.280 nan 0.000 0.515 294 Q N -0.189 119.703 119.800 0.154 0.000 2.119 294 Q HA -0.255 4.081 4.340 -0.008 0.000 0.201 294 Q C 2.279 178.274 176.000 -0.008 0.000 0.972 294 Q CA 1.742 57.597 55.803 0.087 0.000 0.847 294 Q CB -0.238 28.550 28.738 0.084 0.000 0.903 294 Q HN 0.750 nan 8.270 nan 0.000 0.433 295 Q N 0.957 120.745 119.800 -0.019 0.000 2.079 295 Q HA -0.153 4.182 4.340 -0.008 0.000 0.200 295 Q C 1.551 177.514 176.000 -0.063 0.000 0.974 295 Q CA 1.224 57.008 55.803 -0.031 0.000 0.840 295 Q CB -0.189 28.536 28.738 -0.022 0.000 0.898 295 Q HN 0.163 nan 8.270 nan 0.000 0.430 296 K N 0.445 120.781 120.400 -0.107 0.000 2.211 296 K HA -0.063 4.252 4.320 -0.008 0.000 0.203 296 K C 0.085 176.589 176.600 -0.160 0.000 1.050 296 K CA 0.800 57.003 56.287 -0.140 0.000 0.945 296 K CB -0.055 32.328 32.500 -0.196 0.000 0.732 296 K HN 0.323 nan 8.250 nan 0.000 0.451 297 Q N 0.000 119.692 119.800 -0.180 0.000 2.315 297 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 297 Q CA 0.000 55.720 55.803 -0.139 0.000 1.022 297 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 297 Q HN 0.000 nan 8.270 nan 0.000 0.481