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_A 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 0.000 176.470 176.300 0.283 0.000 2.045 41 D CA 0.000 54.119 54.000 0.198 0.000 0.868 41 D CB 0.000 40.914 40.800 0.190 0.000 0.688 42 V N 3.429 123.505 119.914 0.271 0.000 2.525 42 V HA 0.489 4.608 4.120 -0.001 0.000 0.299 42 V C -0.248 176.036 176.094 0.315 0.000 1.034 42 V CA -0.871 61.618 62.300 0.315 0.000 0.863 42 V CB 1.683 33.712 31.823 0.344 0.000 0.999 42 V HN 0.545 nan 8.190 nan 0.000 0.423 43 K N 5.080 125.685 120.400 0.342 0.000 2.213 43 K HA 0.745 5.064 4.320 -0.001 0.000 0.270 43 K C -1.271 175.519 176.600 0.316 0.000 1.002 43 K CA -0.501 55.972 56.287 0.310 0.000 0.868 43 K CB 1.119 33.823 32.500 0.340 0.000 1.093 43 K HN 0.679 nan 8.250 nan 0.000 0.454 44 I N 3.817 124.561 120.570 0.289 0.000 2.466 44 I HA 0.302 4.472 4.170 -0.001 0.000 0.289 44 I C -0.359 175.914 176.117 0.260 0.000 1.026 44 I CA -0.608 60.881 61.300 0.316 0.000 1.078 44 I CB 2.002 40.215 38.000 0.355 0.000 1.249 44 I HN 0.684 nan 8.210 nan 0.000 0.429 48 L N 2.963 123.915 121.223 -0.451 0.000 2.262 48 L HA 0.420 4.760 4.340 -0.001 0.000 0.197 48 L C -0.512 176.170 176.870 -0.313 0.000 1.073 48 L CA 1.559 56.160 54.840 -0.400 0.000 0.800 48 L CB 0.060 41.808 42.059 -0.519 0.000 0.987 48 L HN 0.615 nan 8.230 nan 0.000 0.470 49 K N 0.094 120.292 120.400 -0.337 0.000 2.616 49 K HA 0.330 4.649 4.320 -0.001 0.000 0.255 49 K C -0.356 176.093 176.600 -0.252 0.000 0.995 49 K CA -0.047 56.119 56.287 -0.201 0.000 0.860 49 K CB 0.628 33.074 32.500 -0.090 0.000 1.264 49 K HN 0.247 nan 8.250 nan 0.000 0.451 50 D N 1.950 122.236 120.400 -0.190 0.000 4.072 50 D HA -0.304 4.336 4.640 -0.001 0.000 0.146 50 D C 0.008 176.175 176.300 -0.222 0.000 0.777 50 D CA 1.652 55.560 54.000 -0.154 0.000 1.099 50 D CB -0.471 40.271 40.800 -0.097 0.000 0.497 50 D HN 0.746 nan 8.370 nan 0.000 0.483 51 N N 0.846 119.450 118.700 -0.159 0.000 2.276 51 N HA 0.157 4.896 4.740 -0.001 0.000 0.212 51 N C -0.004 175.417 175.510 -0.149 0.000 1.127 51 N CA -0.036 52.971 53.050 -0.071 0.000 0.834 51 N CB 0.428 38.924 38.487 0.015 0.000 1.014 51 N HN 0.218 nan 8.380 nan 0.000 0.491 52 L N 1.128 122.105 121.223 -0.411 0.000 2.296 52 L HA 0.391 4.730 4.340 -0.001 0.000 0.286 52 L C -1.345 175.104 176.870 -0.700 0.000 1.023 52 L CA -0.671 53.871 54.840 -0.496 0.000 0.812 52 L CB 0.435 42.142 42.059 -0.586 0.000 1.223 52 L HN -0.071 nan 8.230 nan 0.000 0.421 53 Y N 3.462 123.390 120.300 -0.620 0.000 2.485 53 Y HA 0.606 5.156 4.550 -0.001 0.000 0.345 53 Y C -0.282 175.276 175.900 -0.570 0.000 0.998 53 Y CA -0.845 56.875 58.100 -0.634 0.000 1.059 53 Y CB 2.082 39.960 38.460 -0.970 0.000 1.234 53 Y HN 0.359 nan 8.280 nan 0.000 0.461 54 V N 5.348 125.106 119.914 -0.259 0.000 2.398 54 V HA 0.540 4.660 4.120 -0.001 0.000 0.286 54 V C -1.478 174.612 176.094 -0.006 0.000 1.026 54 V CA -0.603 61.521 62.300 -0.292 0.000 0.868 54 V CB 0.386 31.872 31.823 -0.563 0.000 0.982 54 V HN 0.680 nan 8.190 nan 0.000 0.443 55 Y N 3.189 123.460 120.300 -0.050 0.000 2.468 55 Y HA 0.894 5.444 4.550 -0.001 0.000 0.342 55 Y C -0.342 175.559 175.900 0.002 0.000 1.021 55 Y CA -0.797 57.364 58.100 0.102 0.000 1.079 55 Y CB 2.084 40.744 38.460 0.333 0.000 1.226 55 Y HN 0.484 nan 8.280 nan 0.000 0.460 56 T N 2.791 117.418 114.554 0.122 0.000 2.881 56 T HA 0.579 4.928 4.350 -0.001 0.000 0.290 56 T C -0.627 174.003 174.700 -0.116 0.000 1.000 56 T CA -0.771 61.277 62.100 -0.086 0.000 0.978 56 T CB 1.494 70.325 68.868 -0.062 0.000 0.997 56 T HN 0.921 nan 8.240 nan 0.000 0.443 57 T N 0.100 114.521 114.554 -0.222 0.000 2.916 57 T HA 0.796 5.145 4.350 -0.001 0.000 0.292 57 T C -1.439 173.048 174.700 -0.356 0.000 1.064 57 T CA -0.834 61.184 62.100 -0.137 0.000 1.011 57 T CB 1.192 70.142 68.868 0.137 0.000 1.152 57 T HN 0.461 nan 8.240 nan 0.000 0.510 58 Y N 0.164 120.609 120.300 0.243 0.000 2.446 58 Y HA 0.710 5.260 4.550 -0.001 0.000 0.345 58 Y C 0.154 176.107 175.900 0.088 0.000 0.984 58 Y CA -1.062 57.173 58.100 0.225 0.000 1.058 58 Y CB 2.099 40.648 38.460 0.149 0.000 1.220 58 Y HN 0.680 nan 8.280 nan 0.000 0.455 59 N N 0.685 119.467 118.700 0.136 0.000 2.454 59 N HA 0.287 5.026 4.740 -0.001 0.000 0.291 59 N C -1.686 173.780 175.510 -0.073 0.000 1.079 59 N CA -0.427 52.477 53.050 -0.244 0.000 0.893 59 N CB 1.897 39.782 38.487 -1.004 0.000 1.512 59 N HN 0.608 nan 8.380 nan 0.000 0.497 60 T N 3.485 117.946 114.554 -0.156 0.000 2.743 60 T HA 0.455 4.804 4.350 -0.001 0.000 0.293 60 T C -0.495 174.085 174.700 -0.200 0.000 0.945 60 T CA 0.029 62.088 62.100 -0.068 0.000 1.030 60 T CB -0.079 68.740 68.868 -0.083 0.000 0.912 60 T HN 0.211 nan 8.240 nan 0.000 0.483 61 F N 3.584 123.525 119.950 -0.016 0.000 2.403 61 F HA 0.360 4.887 4.527 -0.001 0.000 0.355 61 F C 0.855 176.668 175.800 0.022 0.000 1.119 61 F CA -1.197 56.819 58.000 0.027 0.000 1.007 61 F CB 0.768 39.864 39.000 0.160 0.000 1.194 61 F HN 0.508 nan 8.300 nan 0.000 0.443 62 N N 2.676 121.438 118.700 0.103 0.000 2.725 62 N HA -0.224 4.516 4.740 -0.001 0.000 0.251 62 N C 1.128 176.663 175.510 0.040 0.000 1.031 62 N CA 1.197 54.290 53.050 0.070 0.000 0.720 62 N CB -1.059 37.497 38.487 0.115 0.000 0.930 62 N HN 1.133 nan 8.380 nan 0.000 0.543 63 G N -2.721 106.082 108.800 0.005 0.000 2.225 63 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.254 63 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.254 63 G C 0.399 175.276 174.900 -0.039 0.000 0.988 63 G CA 0.839 45.929 45.100 -0.016 0.000 0.625 63 G HN 0.563 nan 8.290 nan 0.000 0.527 67 Y N 1.182 121.655 120.300 0.290 0.000 2.320 67 Y HA 0.610 5.160 4.550 -0.001 0.000 0.324 67 Y C 0.554 176.765 175.900 0.518 0.000 1.190 67 Y CA -0.154 58.181 58.100 0.392 0.000 1.215 67 Y CB 1.981 40.712 38.460 0.451 0.000 1.221 67 Y HN 0.599 nan 8.280 nan 0.000 0.486 68 A N 1.708 124.934 122.820 0.676 0.000 2.325 68 A HA 0.892 5.212 4.320 -0.001 0.000 0.333 68 A C -1.025 176.814 177.584 0.426 0.000 1.155 68 A CA -0.501 51.766 52.037 0.383 0.000 0.814 68 A CB 0.616 19.770 19.000 0.257 0.000 1.206 68 A HN 0.809 nan 8.150 nan 0.000 0.482 69 A N 2.565 125.491 122.820 0.178 0.000 2.330 69 A HA 0.672 4.991 4.320 -0.001 0.000 0.313 69 A C -0.719 176.707 177.584 -0.264 0.000 1.124 69 A CA -0.803 51.163 52.037 -0.117 0.000 0.774 69 A CB 0.657 19.572 19.000 -0.141 0.000 1.198 69 A HN 0.769 nan 8.150 nan 0.000 0.465 70 N N 0.871 119.357 118.700 -0.357 0.000 2.405 70 N HA 0.764 5.503 4.740 -0.001 0.000 0.299 70 N C -0.261 174.912 175.510 -0.562 0.000 1.075 70 N CA -0.013 52.790 53.050 -0.413 0.000 0.884 70 N CB 2.174 40.485 38.487 -0.294 0.000 1.194 70 N HN 0.887 nan 8.380 nan 0.000 0.491 71 A N 0.395 122.738 122.820 -0.795 0.000 2.534 71 A HA 0.802 5.122 4.320 -0.001 0.000 0.300 71 A C -1.027 176.163 177.584 -0.656 0.000 1.223 71 A CA -0.576 51.008 52.037 -0.756 0.000 0.666 71 A CB 0.921 19.378 19.000 -0.905 0.000 1.316 71 A HN 0.479 nan 8.150 nan 0.000 0.468 72 V N -2.638 117.110 119.914 -0.276 0.000 3.159 72 V HA 0.933 5.052 4.120 -0.001 0.000 0.308 72 V C -1.135 175.082 176.094 0.205 0.000 1.190 72 V CA -0.753 61.485 62.300 -0.103 0.000 1.037 72 V CB 1.338 32.948 31.823 -0.355 0.000 1.060 72 V HN 1.916 nan 8.190 nan 0.000 0.437 73 Y N 1.748 122.111 120.300 0.105 0.000 2.534 73 Y HA 0.902 5.451 4.550 -0.001 0.000 0.345 73 Y C -1.495 174.370 175.900 -0.059 0.000 1.031 73 Y CA -1.873 56.250 58.100 0.038 0.000 1.022 73 Y CB 1.875 40.395 38.460 0.099 0.000 1.292 73 Y HN 0.873 nan 8.280 nan 0.000 0.459 74 L N 3.423 124.718 121.223 0.121 0.000 2.362 74 L HA 0.785 5.124 4.340 -0.001 0.000 0.275 74 L C -1.510 175.413 176.870 0.088 0.000 0.998 74 L CA -0.812 54.043 54.840 0.025 0.000 0.820 74 L CB 1.929 43.962 42.059 -0.043 0.000 1.270 74 L HN 0.664 nan 8.230 nan 0.000 0.415 75 V N 4.229 124.184 119.914 0.068 0.000 2.364 75 V HA 0.574 4.693 4.120 -0.001 0.000 0.272 75 V C 0.523 176.625 176.094 0.013 0.000 1.036 75 V CA 0.020 62.310 62.300 -0.015 0.000 0.880 75 V CB 0.891 32.635 31.823 -0.131 0.000 0.991 75 V HN 0.945 nan 8.190 nan 0.000 0.460 76 T N 0.024 114.588 114.554 0.018 0.000 2.927 76 T HA 0.380 4.729 4.350 -0.001 0.000 0.286 76 T C 0.709 175.424 174.700 0.025 0.000 1.040 76 T CA -0.146 61.976 62.100 0.037 0.000 1.010 76 T CB 1.701 70.608 68.868 0.064 0.000 1.177 76 T HN 0.629 nan 8.240 nan 0.000 0.546 77 D N -0.415 120.002 120.400 0.030 0.000 2.350 77 D HA -0.003 4.636 4.640 -0.001 0.000 0.216 77 D C 1.378 177.692 176.300 0.024 0.000 0.968 77 D CA 0.530 54.544 54.000 0.024 0.000 0.894 77 D CB 0.041 40.855 40.800 0.023 0.000 0.909 77 D HN 0.323 nan 8.370 nan 0.000 0.520 78 K N -0.135 120.284 120.400 0.030 0.000 2.354 78 K HA 0.388 4.707 4.320 -0.001 0.000 0.194 78 K C 1.023 177.641 176.600 0.029 0.000 1.038 78 K CA 0.562 56.868 56.287 0.032 0.000 1.052 78 K CB 1.355 33.879 32.500 0.040 0.000 0.861 78 K HN 0.311 nan 8.250 nan 0.000 0.535 79 G N 0.050 108.864 108.800 0.022 0.000 2.340 79 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.282 79 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.282 79 G C -1.611 173.286 174.900 -0.005 0.000 1.312 79 G CA -0.880 44.226 45.100 0.009 0.000 0.942 79 G HN -0.154 nan 8.290 nan 0.000 0.495 80 V N 0.078 119.971 119.914 -0.034 0.000 2.427 80 V HA 0.594 4.713 4.120 -0.001 0.000 0.286 80 V C 0.376 176.445 176.094 -0.041 0.000 1.034 80 V CA -0.656 61.607 62.300 -0.060 0.000 0.893 80 V CB 1.412 33.134 31.823 -0.169 0.000 0.982 80 V HN 0.764 nan 8.190 nan 0.000 0.452 81 V N 5.736 125.642 119.914 -0.015 0.000 2.370 81 V HA 0.394 4.513 4.120 -0.001 0.000 0.279 81 V C -0.089 175.976 176.094 -0.048 0.000 1.029 81 V CA -0.461 61.814 62.300 -0.041 0.000 0.870 81 V CB 1.712 33.502 31.823 -0.055 0.000 0.984 81 V HN 0.613 nan 8.190 nan 0.000 0.451 82 V N 6.271 126.113 119.914 -0.120 0.000 2.398 82 V HA 0.462 4.581 4.120 -0.001 0.000 0.286 82 V C -0.070 175.972 176.094 -0.086 0.000 1.026 82 V CA -0.574 61.682 62.300 -0.073 0.000 0.868 82 V CB 1.738 33.399 31.823 -0.270 0.000 0.982 82 V HN 0.567 nan 8.190 nan 0.000 0.443 83 I N 4.381 124.973 120.570 0.036 0.000 2.353 83 I HA 0.443 4.612 4.170 -0.001 0.000 0.293 83 I C 0.525 176.673 176.117 0.051 0.000 0.992 83 I CA 0.256 61.553 61.300 -0.004 0.000 1.268 83 I CB 0.853 38.839 38.000 -0.023 0.000 1.387 83 I HN 0.722 nan 8.210 nan 0.000 0.478 84 D N 3.351 123.759 120.400 0.014 0.000 3.369 84 D HA -0.220 4.419 4.640 -0.001 0.000 0.217 84 D C -0.214 176.170 176.300 0.140 0.000 1.532 84 D CA 1.223 55.239 54.000 0.027 0.000 1.126 84 D CB -0.400 40.359 40.800 -0.069 0.000 0.683 84 D HN 0.820 nan 8.370 nan 0.000 0.827 85 C N -3.616 115.789 119.300 0.175 0.000 3.306 85 C HA 0.665 5.124 4.460 -0.001 0.000 0.335 85 C C -2.954 172.214 174.990 0.296 0.000 1.382 85 C CA -1.426 57.769 59.018 0.296 0.000 1.254 85 C CB 1.120 29.050 27.740 0.316 0.000 1.555 85 C HN 0.449 nan 8.230 nan 0.000 0.463 86 P HA 0.103 nan 4.420 nan 0.000 0.269 86 P C -0.934 176.583 177.300 0.362 0.000 1.209 86 P CA 0.328 63.593 63.100 0.275 0.000 0.776 86 P CB 0.311 32.127 31.700 0.192 0.000 0.876 87 W N 4.459 125.808 121.300 0.082 0.000 2.365 87 W HA 0.502 5.162 4.660 -0.000 0.000 0.371 87 W C 0.048 176.569 176.519 0.003 0.000 1.006 87 W CA 0.268 57.663 57.345 0.084 0.000 1.528 87 W CB -0.839 28.693 29.460 0.121 0.000 1.497 87 W HN 0.581 nan 8.180 nan 0.000 0.367 88 G N 4.111 112.988 108.800 0.129 0.000 3.088 88 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.620 88 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.620 88 G C 0.547 175.072 174.900 -0.626 0.000 1.375 88 G CA -0.235 44.761 45.100 -0.172 0.000 1.016 88 G HN 0.477 nan 8.290 nan 0.000 0.590 89 E N 1.147 120.922 120.200 -0.707 0.000 2.160 89 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 89 E C 1.438 177.512 176.600 -0.877 0.000 0.991 89 E CA 1.372 57.040 56.400 -1.219 0.000 0.810 89 E CB -0.127 29.342 29.700 -0.384 0.000 0.742 89 E HN 0.582 nan 8.360 nan 0.000 0.466 90 D N 1.424 121.543 120.400 -0.467 0.000 2.390 90 D HA -0.119 4.520 4.640 -0.001 0.000 0.235 90 D C 0.967 177.112 176.300 -0.259 0.000 1.040 90 D CA 0.519 54.349 54.000 -0.283 0.000 0.923 90 D CB 0.004 40.697 40.800 -0.178 0.000 0.886 90 D HN 0.314 nan 8.370 nan 0.000 0.532 91 K N -1.026 119.141 120.400 -0.387 0.000 2.402 91 K HA 0.144 4.463 4.320 -0.001 0.000 0.203 91 K C 1.012 177.557 176.600 -0.092 0.000 1.077 91 K CA -0.392 55.786 56.287 -0.182 0.000 1.051 91 K CB 0.268 32.711 32.500 -0.094 0.000 0.907 91 K HN -0.085 nan 8.250 nan 0.000 0.554 92 F N 2.221 122.022 119.950 -0.248 0.000 2.102 92 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 92 F C 2.361 177.905 175.800 -0.427 0.000 1.105 92 F CA 1.159 58.848 58.000 -0.517 0.000 1.239 92 F CB -0.648 37.612 39.000 -1.233 0.000 0.991 92 F HN -0.104 nan 8.300 nan 0.000 0.474 93 K N 1.018 121.322 120.400 -0.160 0.000 2.057 93 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 93 K C 2.268 178.904 176.600 0.061 0.000 1.049 93 K CA 1.693 57.987 56.287 0.013 0.000 0.931 93 K CB -0.659 31.863 32.500 0.036 0.000 0.714 93 K HN 0.257 nan 8.250 nan 0.000 0.440 94 S N -0.281 115.453 115.700 0.055 0.000 2.382 94 S HA -0.165 4.304 4.470 -0.001 0.000 0.228 94 S C 2.024 176.704 174.600 0.134 0.000 1.027 94 S CA 1.034 59.283 58.200 0.081 0.000 0.991 94 S CB -0.797 62.449 63.200 0.077 0.000 0.823 94 S HN 0.353 nan 8.310 nan 0.000 0.469 95 F N 4.025 123.987 119.950 0.020 0.000 2.084 95 F HA -0.072 4.454 4.527 -0.001 0.000 0.296 95 F C 2.696 178.498 175.800 0.003 0.000 1.111 95 F CA 2.061 60.070 58.000 0.015 0.000 1.224 95 F CB -1.230 37.789 39.000 0.031 0.000 0.991 95 F HN 0.398 nan 8.300 nan 0.000 0.471 96 T N -2.603 111.883 114.554 -0.113 0.000 2.962 96 T HA -0.129 4.220 4.350 -0.001 0.000 0.270 96 T C 1.587 176.217 174.700 -0.116 0.000 1.088 96 T CA 1.306 63.286 62.100 -0.199 0.000 1.127 96 T CB -0.599 68.327 68.868 0.096 0.000 0.883 96 T HN 0.183 nan 8.240 nan 0.000 0.493 97 D N 1.277 121.657 120.400 -0.033 0.000 2.144 97 D HA -0.037 4.602 4.640 -0.001 0.000 0.200 97 D C 2.166 178.462 176.300 -0.007 0.000 0.978 97 D CA 1.034 55.040 54.000 0.011 0.000 0.833 97 D CB -0.294 40.522 40.800 0.028 0.000 0.961 97 D HN 0.461 nan 8.370 nan 0.000 0.470 98 E N 0.340 120.495 120.200 -0.076 0.000 2.106 98 E HA -0.044 4.306 4.350 -0.001 0.000 0.192 98 E C 2.102 178.583 176.600 -0.198 0.000 0.984 98 E CA 0.498 56.840 56.400 -0.096 0.000 0.806 98 E CB -0.203 29.471 29.700 -0.043 0.000 0.750 98 E HN 0.282 nan 8.360 nan 0.000 0.458 99 I N -0.083 120.285 120.570 -0.336 0.000 2.286 99 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 99 I C 1.281 177.304 176.117 -0.157 0.000 1.115 99 I CA 0.501 61.590 61.300 -0.351 0.000 1.392 99 I CB -0.277 37.380 38.000 -0.573 0.000 1.065 99 I HN 0.158 nan 8.210 nan 0.000 0.418 103 K N 0.454 120.631 120.400 -0.372 0.000 2.186 103 K HA 0.100 4.419 4.320 -0.001 0.000 0.202 103 K C 1.154 177.293 176.600 -0.768 0.000 1.052 103 K CA 0.954 56.887 56.287 -0.591 0.000 0.965 103 K CB 0.180 32.196 32.500 -0.806 0.000 0.746 103 K HN 0.237 nan 8.250 nan 0.000 0.457 104 H N -1.635 117.299 119.070 -0.226 0.000 3.457 104 H HA 0.166 4.721 4.556 -0.001 0.000 0.255 104 H C 0.893 176.083 175.328 -0.230 0.000 1.082 104 H CA 0.643 56.573 56.048 -0.196 0.000 1.189 104 H CB 1.153 30.807 29.762 -0.180 0.000 1.511 104 H HN 0.308 nan 8.280 nan 0.000 0.527 105 G N 2.177 110.793 108.800 -0.305 0.000 2.273 105 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.280 105 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.280 105 G C 0.023 174.877 174.900 -0.076 0.000 1.047 105 G CA 0.744 45.577 45.100 -0.446 0.000 0.869 105 G HN 0.347 nan 8.290 nan 0.000 0.502 106 K N -1.038 119.371 120.400 0.015 0.000 2.378 106 K HA 0.646 4.965 4.320 -0.001 0.000 0.244 106 K C 0.340 176.974 176.600 0.056 0.000 1.039 106 K CA -1.032 55.281 56.287 0.043 0.000 0.863 106 K CB 1.690 34.190 32.500 -0.001 0.000 1.326 106 K HN 0.154 nan 8.250 nan 0.000 0.460 110 I N 1.124 121.703 120.570 0.015 0.000 4.057 110 I HA 0.599 4.768 4.170 -0.001 0.000 0.334 110 I C 0.325 176.492 176.117 0.083 0.000 1.308 110 I CA 0.481 61.812 61.300 0.052 0.000 1.125 110 I CB 0.668 38.702 38.000 0.057 0.000 1.034 110 I HN 0.561 nan 8.210 nan 0.000 0.401 111 M N 1.533 121.160 119.600 0.045 0.000 2.471 111 M HA 0.393 4.872 4.480 -0.001 0.000 0.284 111 M C -2.329 173.945 176.300 -0.044 0.000 1.203 111 M CA -0.420 54.936 55.300 0.094 0.000 0.915 111 M CB 2.606 35.294 32.600 0.147 0.000 1.734 111 M HN 0.174 nan 8.290 nan 0.000 0.485 112 N N 4.422 123.134 118.700 0.019 0.000 2.310 112 N HA 0.619 5.359 4.740 -0.001 0.000 0.292 112 N C -2.124 173.439 175.510 0.089 0.000 1.049 112 N CA -0.453 52.526 53.050 -0.118 0.000 0.849 112 N CB 1.951 40.291 38.487 -0.244 0.000 1.532 112 N HN 0.687 nan 8.380 nan 0.000 0.479 113 I N 2.176 122.763 120.570 0.028 0.000 2.466 113 I HA 0.404 4.573 4.170 -0.001 0.000 0.289 113 I C -0.140 176.025 176.117 0.080 0.000 1.026 113 I CA -0.770 60.595 61.300 0.109 0.000 1.078 113 I CB 1.917 39.910 38.000 -0.013 0.000 1.249 113 I HN 0.497 nan 8.210 nan 0.000 0.429 114 A N 3.285 126.174 122.820 0.116 0.000 2.301 114 A HA 0.499 4.818 4.320 -0.001 0.000 0.298 114 A C 0.916 178.539 177.584 0.064 0.000 1.185 114 A CA -0.342 51.730 52.037 0.059 0.000 0.830 114 A CB 0.409 19.438 19.000 0.048 0.000 1.112 114 A HN 0.847 nan 8.150 nan 0.000 0.508 115 T N -0.657 113.919 114.554 0.036 0.000 3.129 115 T HA 0.232 4.581 4.350 -0.001 0.000 0.251 115 T C 0.502 175.304 174.700 0.169 0.000 1.117 115 T CA 1.025 63.183 62.100 0.097 0.000 1.034 115 T CB -0.599 68.324 68.868 0.091 0.000 0.968 115 T HN 1.087 nan 8.240 nan 0.000 0.526 116 H N -1.395 117.658 119.070 -0.028 0.000 2.894 116 H HA 0.271 4.826 4.556 -0.001 0.000 0.282 116 H C 0.477 175.762 175.328 -0.071 0.000 1.448 116 H CA 0.005 56.008 56.048 -0.075 0.000 1.158 116 H CB 0.700 30.395 29.762 -0.111 0.000 1.818 116 H HN 0.040 nan 8.280 nan 0.000 0.493 117 S N -0.606 115.076 115.700 -0.029 0.000 2.515 117 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 117 S C 0.292 174.912 174.600 0.034 0.000 0.987 117 S CA 0.253 58.439 58.200 -0.023 0.000 0.936 117 S CB -0.959 62.261 63.200 0.033 0.000 0.766 117 S HN 0.603 nan 8.310 nan 0.000 0.528 118 H N 1.347 120.385 119.070 -0.054 0.000 2.757 118 H HA 0.134 4.690 4.556 -0.001 0.000 0.370 118 H C 0.712 176.007 175.328 -0.056 0.000 1.172 118 H CA -0.284 55.754 56.048 -0.016 0.000 1.426 118 H CB 0.439 30.265 29.762 0.108 0.000 1.438 118 H HN 0.165 nan 8.280 nan 0.000 0.612 119 D N 0.811 121.337 120.400 0.210 0.000 2.203 119 D HA -0.173 4.466 4.640 -0.001 0.000 0.199 119 D C 1.385 177.794 176.300 0.181 0.000 0.997 119 D CA 1.463 55.602 54.000 0.232 0.000 0.863 119 D CB -0.263 40.749 40.800 0.354 0.000 0.928 119 D HN 0.658 nan 8.370 nan 0.000 0.458 120 D N -0.779 119.581 120.400 -0.068 0.000 2.349 120 D HA -0.051 4.588 4.640 -0.001 0.000 0.224 120 D C 1.434 177.610 176.300 -0.206 0.000 1.029 120 D CA 0.266 54.083 54.000 -0.304 0.000 0.879 120 D CB 0.259 40.462 40.800 -0.995 0.000 0.906 120 D HN 0.093 nan 8.370 nan 0.000 0.528 121 R N -0.054 120.343 120.500 -0.171 0.000 2.437 121 R HA 0.359 4.699 4.340 -0.001 0.000 0.184 121 R C 1.544 177.818 176.300 -0.044 0.000 0.850 121 R CA 0.960 56.956 56.100 -0.173 0.000 1.073 121 R CB -0.359 29.697 30.300 -0.406 0.000 1.336 121 R HN 0.173 nan 8.270 nan 0.000 0.640 122 A N 0.632 123.438 122.820 -0.022 0.000 2.390 122 A HA 0.313 4.632 4.320 -0.001 0.000 0.232 122 A C 1.773 179.420 177.584 0.105 0.000 1.233 122 A CA 0.602 52.666 52.037 0.045 0.000 0.907 122 A CB -0.109 18.906 19.000 0.025 0.000 0.967 122 A HN 0.283 nan 8.150 nan 0.000 0.512 123 G N 0.128 109.024 108.800 0.159 0.000 2.479 123 G HA2 0.033 3.992 3.960 -0.001 0.000 0.220 123 G HA3 0.033 3.992 3.960 -0.001 0.000 0.220 123 G C 1.190 176.216 174.900 0.211 0.000 1.115 123 G CA 1.147 46.403 45.100 0.261 0.000 0.757 123 G HN 0.677 nan 8.290 nan 0.000 0.560 124 G N -0.045 108.752 108.800 -0.006 0.000 3.189 124 G HA2 0.258 4.218 3.960 -0.001 0.000 0.225 124 G HA3 0.258 4.218 3.960 -0.001 0.000 0.225 124 G C 1.483 176.357 174.900 -0.043 0.000 1.159 124 G CA -0.268 44.550 45.100 -0.471 0.000 0.763 124 G HN 0.384 nan 8.290 nan 0.000 0.549 125 L N -0.036 121.238 121.223 0.086 0.000 2.042 125 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 125 L C 2.686 179.603 176.870 0.078 0.000 1.076 125 L CA 1.726 56.639 54.840 0.123 0.000 0.749 125 L CB -0.156 41.957 42.059 0.091 0.000 0.893 125 L HN 0.361 nan 8.230 nan 0.000 0.432 126 E N -0.507 119.721 120.200 0.047 0.000 2.047 126 E HA -0.277 4.072 4.350 -0.001 0.000 0.191 126 E C 2.225 178.830 176.600 0.007 0.000 0.987 126 E CA 1.276 57.699 56.400 0.037 0.000 0.799 126 E CB -0.191 29.547 29.700 0.063 0.000 0.752 126 E HN 0.430 nan 8.360 nan 0.000 0.449 127 Y N 0.143 120.330 120.300 -0.189 0.000 2.114 127 Y HA -0.241 4.308 4.550 -0.001 0.000 0.284 127 Y C 1.825 177.555 175.900 -0.284 0.000 1.143 127 Y CA 1.961 59.882 58.100 -0.298 0.000 1.135 127 Y CB -0.470 37.625 38.460 -0.608 0.000 0.980 127 Y HN 0.053 nan 8.280 nan 0.000 0.499 128 F N 0.174 120.063 119.950 -0.102 0.000 2.216 128 F HA -0.033 4.493 4.527 -0.001 0.000 0.300 128 F C 2.585 178.305 175.800 -0.133 0.000 1.085 128 F CA 1.362 59.282 58.000 -0.133 0.000 1.326 128 F CB -1.174 37.825 39.000 -0.003 0.000 1.027 128 F HN 0.154 nan 8.300 nan 0.000 0.497 129 G N -0.572 108.265 108.800 0.062 0.000 2.402 129 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.216 129 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.216 129 G C 1.732 176.604 174.900 -0.047 0.000 1.162 129 G CA 0.706 45.818 45.100 0.020 0.000 0.777 129 G HN 0.311 nan 8.290 nan 0.000 0.539 130 K N 0.457 120.790 120.400 -0.112 0.000 2.097 130 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 130 K C 1.535 178.030 176.600 -0.174 0.000 1.049 130 K CA 0.610 56.815 56.287 -0.138 0.000 0.933 130 K CB -0.341 32.065 32.500 -0.157 0.000 0.717 130 K HN 0.549 nan 8.250 nan 0.000 0.442 134 A N 0.611 123.472 122.820 0.069 0.000 2.322 134 A HA 0.680 4.999 4.320 -0.001 0.000 0.269 134 A C 0.282 177.942 177.584 0.127 0.000 1.094 134 A CA -0.197 51.902 52.037 0.104 0.000 0.807 134 A CB 0.643 19.718 19.000 0.125 0.000 1.047 134 A HN 0.210 nan 8.150 nan 0.000 0.487 135 K N 1.298 121.800 120.400 0.169 0.000 2.276 135 K HA 0.334 4.653 4.320 -0.001 0.000 0.285 135 K C -0.155 176.593 176.600 0.246 0.000 1.062 135 K CA 0.010 56.429 56.287 0.220 0.000 0.918 135 K CB 0.344 33.010 32.500 0.277 0.000 1.055 135 K HN 0.804 nan 8.250 nan 0.000 0.477 136 T N 1.134 115.774 114.554 0.143 0.000 2.867 136 T HA 0.432 4.782 4.350 -0.001 0.000 0.282 136 T C -0.766 173.983 174.700 0.081 0.000 1.000 136 T CA -0.606 61.594 62.100 0.168 0.000 1.042 136 T CB 0.591 69.531 68.868 0.120 0.000 0.973 136 T HN 0.379 nan 8.240 nan 0.000 0.465 137 Y N 0.602 121.058 120.300 0.261 0.000 2.545 137 Y HA 0.712 5.261 4.550 -0.002 0.000 0.348 137 Y C 0.399 176.442 175.900 0.238 0.000 1.002 137 Y CA -0.752 57.554 58.100 0.344 0.000 1.039 137 Y CB 2.663 41.450 38.460 0.546 0.000 1.271 137 Y HN 1.147 nan 8.280 nan 0.000 0.467 138 S N -0.845 115.040 115.700 0.309 0.000 2.611 138 S HA 0.601 5.071 4.470 -0.001 0.000 0.268 138 S C -0.729 173.617 174.600 -0.423 0.000 1.156 138 S CA -0.713 57.498 58.200 0.018 0.000 0.817 138 S CB 1.039 64.238 63.200 -0.003 0.000 1.122 138 S HN 0.818 nan 8.310 nan 0.000 0.466 139 T N -0.230 113.971 114.554 -0.587 0.000 2.788 139 T HA 0.424 4.773 4.350 -0.001 0.000 0.287 139 T C 0.996 175.457 174.700 -0.399 0.000 1.007 139 T CA -0.521 61.094 62.100 -0.808 0.000 1.005 139 T CB 0.361 68.900 68.868 -0.549 0.000 1.012 139 T HN 0.735 nan 8.240 nan 0.000 0.530 140 K N -0.006 120.200 120.400 -0.323 0.000 2.148 140 K HA -0.025 4.295 4.320 -0.001 0.000 0.204 140 K C 2.248 178.750 176.600 -0.163 0.000 1.050 140 K CA 1.069 57.246 56.287 -0.183 0.000 0.942 140 K CB -0.263 32.158 32.500 -0.131 0.000 0.724 140 K HN 0.594 nan 8.250 nan 0.000 0.446 141 M N 0.708 120.184 119.600 -0.206 0.000 2.117 141 M HA -0.173 4.306 4.480 -0.001 0.000 0.262 141 M C 1.744 177.966 176.300 -0.130 0.000 1.065 141 M CA 1.646 56.841 55.300 -0.176 0.000 1.114 141 M CB -0.102 32.351 32.600 -0.245 0.000 1.361 141 M HN 0.060 nan 8.290 nan 0.000 0.408 142 T N 0.017 114.487 114.554 -0.140 0.000 2.788 142 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 142 T C 1.216 175.880 174.700 -0.060 0.000 1.044 142 T CA 1.856 63.905 62.100 -0.084 0.000 1.139 142 T CB -0.464 68.358 68.868 -0.077 0.000 0.867 142 T HN 0.526 nan 8.240 nan 0.000 0.454 143 D N 0.712 121.064 120.400 -0.079 0.000 2.117 143 D HA -0.073 4.566 4.640 -0.001 0.000 0.197 143 D C 2.241 178.518 176.300 -0.039 0.000 0.987 143 D CA 1.159 55.127 54.000 -0.054 0.000 0.829 143 D CB -0.145 40.615 40.800 -0.066 0.000 0.961 143 D HN 0.201 nan 8.370 nan 0.000 0.460 144 S N -0.643 115.028 115.700 -0.048 0.000 2.382 144 S HA -0.084 4.385 4.470 -0.001 0.000 0.228 144 S C 2.068 176.659 174.600 -0.014 0.000 1.027 144 S CA 0.673 58.853 58.200 -0.033 0.000 0.991 144 S CB -0.221 62.953 63.200 -0.042 0.000 0.823 144 S HN 0.347 nan 8.310 nan 0.000 0.469 145 I N 1.238 121.801 120.570 -0.013 0.000 2.202 145 I HA -0.160 4.009 4.170 -0.001 0.000 0.242 145 I C 2.041 178.175 176.117 0.028 0.000 1.091 145 I CA 1.036 62.344 61.300 0.013 0.000 1.368 145 I CB -0.379 37.630 38.000 0.016 0.000 1.058 145 I HN 0.225 nan 8.210 nan 0.000 0.410 146 L N 0.573 121.808 121.223 0.021 0.000 2.046 146 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 146 L C 2.878 179.763 176.870 0.026 0.000 1.077 146 L CA 1.371 56.230 54.840 0.032 0.000 0.747 146 L CB -0.747 41.326 42.059 0.024 0.000 0.896 146 L HN 0.247 nan 8.230 nan 0.000 0.432 147 A N 0.311 123.138 122.820 0.011 0.000 1.877 147 A HA -0.270 4.050 4.320 -0.001 0.000 0.216 147 A C 2.302 179.895 177.584 0.015 0.000 1.186 147 A CA 2.114 54.155 52.037 0.008 0.000 0.620 147 A CB -0.439 18.559 19.000 -0.004 0.000 0.822 147 A HN 0.263 nan 8.150 nan 0.000 0.443 148 K N 0.232 120.642 120.400 0.017 0.000 2.097 148 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 148 K C 1.277 177.896 176.600 0.033 0.000 1.049 148 K CA 1.679 57.980 56.287 0.023 0.000 0.933 148 K CB -0.115 32.400 32.500 0.025 0.000 0.717 148 K HN 0.387 nan 8.250 nan 0.000 0.442 149 E N 0.829 121.054 120.200 0.042 0.000 2.489 149 E HA 0.050 4.400 4.350 -0.001 0.000 0.193 149 E C -0.230 176.397 176.600 0.045 0.000 1.057 149 E CA -0.128 56.303 56.400 0.051 0.000 0.866 149 E CB -0.652 29.091 29.700 0.071 0.000 0.916 149 E HN 0.321 nan 8.360 nan 0.000 0.500 168 P HA 0.077 nan 4.420 nan 0.000 0.266 168 P C -0.969 176.350 177.300 0.032 0.000 1.195 168 P CA 0.100 63.223 63.100 0.038 0.000 0.768 168 P CB 0.533 32.263 31.700 0.050 0.000 0.838 169 R N 1.474 121.981 120.500 0.012 0.000 2.856 169 R HA 0.763 5.102 4.340 -0.001 0.000 0.258 169 R C -0.145 176.152 176.300 -0.006 0.000 1.066 169 R CA -1.037 55.064 56.100 0.002 0.000 1.045 169 R CB 1.155 31.445 30.300 -0.016 0.000 1.178 169 R HN 0.434 nan 8.270 nan 0.000 0.499 170 A N 0.830 123.647 122.820 -0.006 0.000 2.332 170 A HA 0.092 4.411 4.320 -0.001 0.000 0.258 170 A C 0.544 178.070 177.584 -0.097 0.000 1.087 170 A CA -0.208 51.823 52.037 -0.009 0.000 0.802 170 A CB 0.503 19.530 19.000 0.046 0.000 1.042 170 A HN 0.865 nan 8.150 nan 0.000 0.489 171 Q N -0.753 118.940 119.800 -0.178 0.000 2.137 171 Q HA -0.014 4.326 4.340 -0.001 0.000 0.198 171 Q C -0.782 174.825 176.000 -0.655 0.000 0.960 171 Q CA 1.220 56.763 55.803 -0.433 0.000 0.847 171 Q CB 0.004 28.415 28.738 -0.545 0.000 0.915 171 Q HN 0.738 nan 8.270 nan 0.000 0.448 172 Y N -0.121 120.054 120.300 -0.209 0.000 2.446 172 Y HA 0.394 4.943 4.550 -0.002 0.000 0.345 172 Y C 0.035 175.941 175.900 0.010 0.000 0.984 172 Y CA -0.978 57.021 58.100 -0.169 0.000 1.058 172 Y CB 2.013 40.211 38.460 -0.435 0.000 1.220 172 Y HN -0.163 nan 8.280 nan 0.000 0.455 173 T N 0.046 114.736 114.554 0.228 0.000 2.906 173 T HA 0.856 5.205 4.350 -0.001 0.000 0.295 173 T C -1.090 173.759 174.700 0.249 0.000 1.075 173 T CA -0.807 61.379 62.100 0.142 0.000 1.005 173 T CB 1.574 70.435 68.868 -0.011 0.000 1.136 173 T HN 0.492 nan 8.240 nan 0.000 0.498 174 F N -0.943 119.089 119.950 0.135 0.000 2.626 174 F HA 0.709 5.235 4.527 -0.002 0.000 0.311 174 F C -0.625 175.195 175.800 0.033 0.000 1.088 174 F CA -1.465 56.585 58.000 0.084 0.000 0.949 174 F CB 1.002 40.058 39.000 0.093 0.000 1.322 174 F HN 0.531 nan 8.300 nan 0.000 0.461 175 D N 2.195 122.723 120.400 0.213 0.000 2.545 175 D HA 0.167 4.806 4.640 -0.001 0.000 0.227 175 D C 0.508 176.882 176.300 0.123 0.000 1.150 175 D CA 0.706 54.751 54.000 0.076 0.000 1.046 175 D CB -0.514 40.320 40.800 0.057 0.000 1.098 175 D HN 0.673 nan 8.370 nan 0.000 0.502 176 N N 1.674 120.388 118.700 0.022 0.000 2.289 176 N HA -0.242 4.497 4.740 -0.001 0.000 0.225 176 N C -0.522 175.224 175.510 0.393 0.000 0.871 176 N CA 1.428 54.505 53.050 0.045 0.000 2.759 176 N CB -0.877 37.513 38.487 -0.161 0.000 0.818 176 N HN 0.507 nan 8.380 nan 0.000 0.471 177 N N 0.995 119.926 118.700 0.384 0.000 2.269 177 N HA 0.482 5.222 4.740 -0.001 0.000 0.304 177 N C -0.679 174.889 175.510 0.096 0.000 1.072 177 N CA -0.282 52.947 53.050 0.298 0.000 0.802 177 N CB 2.973 41.603 38.487 0.238 0.000 1.348 177 N HN 0.270 nan 8.380 nan 0.000 0.484 178 K N 0.385 120.716 120.400 -0.114 0.000 2.569 178 K HA 0.272 4.591 4.320 -0.001 0.000 0.259 178 K C -1.555 174.851 176.600 -0.323 0.000 0.932 178 K CA -0.401 55.630 56.287 -0.427 0.000 0.833 178 K CB 1.323 33.148 32.500 -1.125 0.000 1.340 178 K HN 0.410 nan 8.250 nan 0.000 0.429 179 S N 3.143 118.620 115.700 -0.373 0.000 2.462 179 S HA 0.561 5.031 4.470 -0.001 0.000 0.294 179 S C -1.013 173.257 174.600 -0.551 0.000 1.144 179 S CA -0.504 57.520 58.200 -0.293 0.000 1.088 179 S CB 0.183 63.267 63.200 -0.193 0.000 1.009 179 S HN 0.340 nan 8.310 nan 0.000 0.484 180 F N 2.103 121.627 119.950 -0.711 0.000 2.507 180 F HA 0.649 5.175 4.527 -0.001 0.000 0.327 180 F C 0.296 175.653 175.800 -0.739 0.000 1.068 180 F CA -0.982 56.487 58.000 -0.884 0.000 0.965 180 F CB 1.403 39.473 39.000 -1.551 0.000 1.192 180 F HN 0.257 nan 8.300 nan 0.000 0.476 181 K N 1.881 122.100 120.400 -0.302 0.000 2.640 181 K HA 0.642 4.961 4.320 -0.001 0.000 0.245 181 K C -2.176 174.383 176.600 -0.069 0.000 0.962 181 K CA -0.312 55.871 56.287 -0.173 0.000 0.896 181 K CB 1.246 33.663 32.500 -0.138 0.000 1.147 181 K HN 0.393 nan 8.250 nan 0.000 0.445 182 V N 4.541 124.466 119.914 0.018 0.000 2.376 182 V HA 0.701 4.821 4.120 -0.001 0.000 0.287 182 V C 0.932 177.072 176.094 0.077 0.000 1.015 182 V CA 0.105 62.455 62.300 0.085 0.000 0.834 182 V CB 0.589 32.528 31.823 0.194 0.000 1.001 182 V HN 1.014 nan 8.190 nan 0.000 0.428 183 G N 5.602 114.430 108.800 0.047 0.000 2.561 183 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.289 183 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.289 183 G C 0.565 175.483 174.900 0.031 0.000 1.169 183 G CA 0.705 45.828 45.100 0.038 0.000 0.980 183 G HN 0.660 nan 8.290 nan 0.000 0.550 184 K N 0.696 121.118 120.400 0.036 0.000 2.397 184 K HA 0.414 4.733 4.320 -0.001 0.000 0.202 184 K C 0.404 177.029 176.600 0.041 0.000 1.022 184 K CA 0.308 56.612 56.287 0.028 0.000 1.141 184 K CB 0.640 33.154 32.500 0.023 0.000 0.857 184 K HN 0.253 nan 8.250 nan 0.000 0.514 185 S N 1.274 117.016 115.700 0.071 0.000 2.565 185 S HA 0.315 4.784 4.470 -0.001 0.000 0.290 185 S C -0.541 174.122 174.600 0.105 0.000 1.150 185 S CA -0.726 57.543 58.200 0.116 0.000 1.058 185 S CB 1.566 64.879 63.200 0.189 0.000 1.032 185 S HN 0.113 nan 8.310 nan 0.000 0.510 186 E N 1.063 121.325 120.200 0.103 0.000 2.293 186 E HA 0.645 4.994 4.350 -0.001 0.000 0.270 186 E C -1.377 175.240 176.600 0.030 0.000 0.879 186 E CA -0.697 55.693 56.400 -0.016 0.000 0.756 186 E CB 1.951 31.623 29.700 -0.047 0.000 1.208 186 E HN 0.560 nan 8.360 nan 0.000 0.428 187 F N -0.676 119.157 119.950 -0.195 0.000 2.713 187 F HA 0.450 4.977 4.527 -0.001 0.000 0.311 187 F C -1.590 174.086 175.800 -0.205 0.000 1.141 187 F CA -1.103 56.639 58.000 -0.429 0.000 0.939 187 F CB 1.270 39.659 39.000 -1.018 0.000 1.325 187 F HN 0.341 nan 8.300 nan 0.000 0.453 188 Q N 1.213 121.019 119.800 0.010 0.000 2.389 188 Q HA 0.780 5.120 4.340 -0.001 0.000 0.277 188 Q C -2.260 173.850 176.000 0.182 0.000 1.082 188 Q CA -1.195 54.672 55.803 0.108 0.000 0.810 188 Q CB 2.810 31.649 28.738 0.168 0.000 1.374 188 Q HN 0.689 nan 8.270 nan 0.000 0.422 189 V N 3.093 123.138 119.914 0.218 0.000 2.394 189 V HA 0.362 4.481 4.120 -0.001 0.000 0.282 189 V C -1.240 175.076 176.094 0.369 0.000 1.031 189 V CA -0.527 61.936 62.300 0.271 0.000 0.881 189 V CB 0.747 32.759 31.823 0.316 0.000 0.982 189 V HN 0.758 nan 8.190 nan 0.000 0.451 190 Y N 5.702 126.151 120.300 0.250 0.000 2.391 190 Y HA 0.547 5.096 4.550 -0.003 0.000 0.341 190 Y C -1.185 174.886 175.900 0.285 0.000 0.965 190 Y CA -1.584 56.684 58.100 0.279 0.000 1.067 190 Y CB 1.523 40.201 38.460 0.364 0.000 1.199 190 Y HN 0.641 nan 8.280 nan 0.000 0.450 191 Y N 9.803 129.806 120.300 -0.495 0.000 2.404 191 Y HA 0.443 4.991 4.550 -0.003 0.000 0.344 191 Y C -1.957 173.375 175.900 -0.946 0.000 0.970 191 Y CA -3.074 54.725 58.100 -0.502 0.000 1.180 191 Y CB 1.373 39.697 38.460 -0.226 0.000 1.138 191 Y HN 0.536 nan 8.280 nan 0.000 0.510 192 P HA 0.245 nan 4.420 nan 0.000 0.240 192 P C 0.169 177.032 177.300 -0.729 0.000 1.190 192 P CA 1.239 63.860 63.100 -0.798 0.000 0.781 192 P CB 0.801 32.319 31.700 -0.303 0.000 0.931 193 G N 0.088 108.112 108.800 -1.293 0.000 2.371 193 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.663 193 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.663 193 G C -1.390 173.113 174.900 -0.661 0.000 1.311 193 G CA -0.996 43.554 45.100 -0.916 0.000 0.985 193 G HN 0.066 nan 8.290 nan 0.000 0.566 194 K N 0.053 120.222 120.400 -0.385 0.000 2.295 194 K HA 0.540 4.860 4.320 -0.001 0.000 0.270 194 K C 1.004 177.400 176.600 -0.341 0.000 1.011 194 K CA 0.483 56.552 56.287 -0.364 0.000 0.953 194 K CB 1.338 33.510 32.500 -0.548 0.000 0.956 194 K HN 1.121 nan 8.250 nan 0.000 0.477 195 G N 0.375 108.894 108.800 -0.468 0.000 3.504 195 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.157 195 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.157 195 G C 0.647 174.778 174.900 -1.282 0.000 1.245 195 G CA -0.082 44.467 45.100 -0.917 0.000 1.410 195 G HN 0.734 nan 8.290 nan 0.000 0.731 196 H N 1.337 119.385 119.070 -1.703 0.000 2.387 196 H HA 0.138 4.693 4.556 -0.001 0.000 0.299 196 H C 1.214 176.183 175.328 -0.599 0.000 1.099 196 H CA 2.682 57.980 56.048 -1.250 0.000 1.315 196 H CB -0.056 29.233 29.762 -0.789 0.000 1.380 196 H HN 0.611 nan 8.280 nan 0.000 0.513 197 T N -4.875 109.332 114.554 -0.579 0.000 2.787 197 T HA 0.638 4.987 4.350 -0.001 0.000 0.297 197 T C 1.030 175.589 174.700 -0.235 0.000 1.221 197 T CA -0.485 61.395 62.100 -0.366 0.000 1.006 197 T CB 1.049 69.671 68.868 -0.410 0.000 1.328 197 T HN 0.142 nan 8.240 nan 0.000 0.509 198 A N 0.471 123.203 122.820 -0.147 0.000 2.016 198 A HA 0.079 4.398 4.320 -0.001 0.000 0.217 198 A C 1.733 179.268 177.584 -0.081 0.000 1.162 198 A CA 1.515 53.402 52.037 -0.250 0.000 0.662 198 A CB -0.745 18.093 19.000 -0.271 0.000 0.812 198 A HN 0.919 nan 8.150 nan 0.000 0.450 199 D N 0.232 120.586 120.400 -0.077 0.000 2.360 199 D HA -0.060 4.579 4.640 -0.001 0.000 0.210 199 D C 0.156 176.488 176.300 0.053 0.000 1.047 199 D CA -0.162 53.812 54.000 -0.044 0.000 0.854 199 D CB -1.251 39.497 40.800 -0.088 0.000 0.936 199 D HN 0.702 nan 8.370 nan 0.000 0.514 200 N N 1.063 119.756 118.700 -0.011 0.000 2.357 200 N HA 0.099 4.839 4.740 -0.001 0.000 0.257 200 N C 0.274 175.836 175.510 0.087 0.000 1.250 200 N CA -0.275 52.761 53.050 -0.024 0.000 0.862 200 N CB 1.203 39.563 38.487 -0.212 0.000 1.066 200 N HN 0.045 nan 8.380 nan 0.000 0.468 201 V N -0.895 119.086 119.914 0.112 0.000 3.074 201 V HA 0.771 4.890 4.120 -0.001 0.000 0.314 201 V C 0.184 176.348 176.094 0.117 0.000 1.117 201 V CA -1.041 61.345 62.300 0.143 0.000 1.014 201 V CB 1.305 33.261 31.823 0.220 0.000 1.057 201 V HN 0.631 nan 8.190 nan 0.000 0.438 202 V N -0.231 119.771 119.914 0.148 0.000 3.019 202 V HA 0.949 5.069 4.120 -0.001 0.000 0.317 202 V C -0.478 175.700 176.094 0.139 0.000 1.094 202 V CA -0.793 61.587 62.300 0.134 0.000 1.000 202 V CB 1.763 33.681 31.823 0.158 0.000 1.060 202 V HN 0.945 nan 8.190 nan 0.000 0.443 203 V N 2.283 122.244 119.914 0.078 0.000 2.487 203 V HA 0.443 4.562 4.120 -0.001 0.000 0.298 203 V C -0.775 175.329 176.094 0.017 0.000 1.028 203 V CA -0.361 61.959 62.300 0.032 0.000 0.860 203 V CB 1.725 33.543 31.823 -0.009 0.000 0.991 203 V HN 1.078 nan 8.190 nan 0.000 0.427 204 W N 5.913 127.011 121.300 -0.337 0.000 2.475 204 W HA 0.705 5.365 4.660 -0.000 0.000 0.317 204 W C -1.924 174.404 176.519 -0.319 0.000 1.046 204 W CA -0.631 56.487 57.345 -0.378 0.000 1.215 204 W CB 1.564 30.639 29.460 -0.642 0.000 1.335 204 W HN 0.466 nan 8.180 nan 0.000 0.471 210 K N 0.633 120.927 120.400 -0.177 0.000 2.026 210 K HA -0.052 4.268 4.320 -0.001 0.000 0.208 210 K C 0.467 177.007 176.600 -0.100 0.000 1.048 210 K CA 1.340 57.575 56.287 -0.086 0.000 0.929 210 K CB 0.220 32.699 32.500 -0.036 0.000 0.713 210 K HN 0.308 nan 8.250 nan 0.000 0.439 216 V N 2.032 121.815 119.914 -0.219 0.000 2.448 216 V HA 0.386 4.506 4.120 -0.001 0.000 0.295 216 V C -0.541 175.680 176.094 0.211 0.000 1.025 216 V CA -0.865 61.467 62.300 0.054 0.000 0.859 216 V CB 2.027 33.795 31.823 -0.091 0.000 0.988 216 V HN 0.272 nan 8.190 nan 0.000 0.431 217 L N 6.830 128.254 121.223 0.334 0.000 2.276 217 L HA 0.546 4.886 4.340 -0.001 0.000 0.286 217 L C -0.475 176.476 176.870 0.135 0.000 1.024 217 L CA -0.203 54.815 54.840 0.295 0.000 0.826 217 L CB 1.688 43.888 42.059 0.236 0.000 1.211 217 L HN 0.461 nan 8.230 nan 0.000 0.422 218 V N 6.409 126.387 119.914 0.106 0.000 2.356 218 V HA 0.235 4.354 4.120 -0.001 0.000 0.258 218 V C 1.516 177.626 176.094 0.026 0.000 1.065 218 V CA 0.146 62.456 62.300 0.017 0.000 0.935 218 V CB 0.614 32.455 31.823 0.030 0.000 1.061 218 V HN 0.964 nan 8.190 nan 0.000 0.484 219 G N 3.227 112.041 108.800 0.023 0.000 2.464 219 G HA2 0.370 4.329 3.960 -0.001 0.000 0.217 219 G HA3 0.370 4.329 3.960 -0.001 0.000 0.217 219 G C 0.919 175.826 174.900 0.012 0.000 1.138 219 G CA 0.720 45.848 45.100 0.047 0.000 0.793 219 G HN 1.295 nan 8.290 nan 0.000 0.539 220 G N -1.063 107.711 108.800 -0.045 0.000 2.645 220 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.246 220 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.246 220 G C 0.913 175.753 174.900 -0.099 0.000 1.322 220 G CA 0.040 45.092 45.100 -0.080 0.000 0.898 220 G HN 0.693 nan 8.290 nan 0.000 0.573 221 C N -0.138 119.068 119.300 -0.157 0.000 2.511 221 C HA 0.207 4.667 4.460 -0.001 0.000 0.277 221 C C 2.649 177.511 174.990 -0.214 0.000 1.451 221 C CA 0.909 59.748 59.018 -0.298 0.000 1.735 221 C CB -1.714 25.634 27.740 -0.653 0.000 1.704 221 C HN 0.532 nan 8.230 nan 0.000 0.571 222 I N 0.373 120.888 120.570 -0.090 0.000 2.928 222 I HA 0.141 4.311 4.170 -0.001 0.000 0.266 222 I C 0.380 176.722 176.117 0.375 0.000 1.234 222 I CA 1.004 62.334 61.300 0.050 0.000 1.483 222 I CB 0.133 38.083 38.000 -0.084 0.000 1.097 222 I HN 0.194 nan 8.210 nan 0.000 0.455 223 I N 2.659 123.356 120.570 0.211 0.000 2.362 223 I HA 0.231 4.400 4.170 -0.001 0.000 0.289 223 I C -0.403 175.824 176.117 0.183 0.000 0.994 223 I CA -0.842 60.583 61.300 0.209 0.000 1.158 223 I CB 1.092 39.187 38.000 0.158 0.000 1.315 223 I HN -0.099 nan 8.210 nan 0.000 0.451 224 K N 3.853 124.360 120.400 0.179 0.000 2.118 224 K HA 0.326 4.645 4.320 -0.001 0.000 0.264 224 K C 0.052 176.775 176.600 0.206 0.000 1.000 224 K CA -0.424 55.969 56.287 0.176 0.000 0.929 224 K CB 1.558 34.124 32.500 0.111 0.000 1.021 224 K HN 0.531 nan 8.250 nan 0.000 0.463 225 S N 0.435 116.270 115.700 0.225 0.000 2.579 225 S HA 0.165 4.635 4.470 -0.001 0.000 0.275 225 S C 1.301 176.030 174.600 0.214 0.000 1.345 225 S CA 0.173 58.497 58.200 0.208 0.000 1.031 225 S CB 0.679 63.998 63.200 0.199 0.000 0.892 225 S HN 0.555 nan 8.310 nan 0.000 0.529 226 A N 2.386 125.265 122.820 0.097 0.000 2.070 226 A HA -0.061 4.259 4.320 -0.001 0.000 0.220 226 A C 1.525 178.893 177.584 -0.358 0.000 1.159 226 A CA 1.627 53.618 52.037 -0.076 0.000 0.656 226 A CB -0.444 18.523 19.000 -0.054 0.000 0.800 226 A HN 0.942 nan 8.150 nan 0.000 0.453 227 D N -0.823 119.508 120.400 -0.117 0.000 2.368 227 D HA 0.096 4.736 4.640 -0.001 0.000 0.218 227 D C -0.285 176.048 176.300 0.054 0.000 1.112 227 D CA -0.019 53.923 54.000 -0.097 0.000 0.834 227 D CB -0.245 40.543 40.800 -0.020 0.000 0.953 227 D HN 0.117 nan 8.370 nan 0.000 0.505 228 S N 1.012 116.831 115.700 0.197 0.000 2.533 228 S HA 0.022 4.492 4.470 -0.001 0.000 0.282 228 S C 1.068 175.871 174.600 0.338 0.000 1.304 228 S CA -0.415 57.962 58.200 0.294 0.000 1.063 228 S CB 2.293 65.670 63.200 0.295 0.000 0.881 228 S HN 0.271 nan 8.310 nan 0.000 0.493 229 K N 1.608 122.140 120.400 0.220 0.000 2.116 229 K HA -0.068 4.251 4.320 -0.001 0.000 0.203 229 K C 0.126 176.810 176.600 0.139 0.000 1.052 229 K CA 1.360 57.750 56.287 0.172 0.000 0.952 229 K CB 0.156 32.736 32.500 0.133 0.000 0.729 229 K HN 0.836 nan 8.250 nan 0.000 0.446 230 D N -2.239 118.240 120.400 0.131 0.000 2.781 230 D HA 0.081 4.721 4.640 -0.001 0.000 0.295 230 D C 0.530 176.861 176.300 0.052 0.000 1.143 230 D CA -0.718 53.333 54.000 0.084 0.000 1.076 230 D CB 0.232 41.097 40.800 0.109 0.000 1.444 230 D HN -0.098 nan 8.370 nan 0.000 0.567 231 L N -0.118 121.117 121.223 0.021 0.000 2.552 231 L HA 0.317 4.656 4.340 -0.001 0.000 0.227 231 L C 1.446 178.392 176.870 0.125 0.000 1.146 231 L CA 0.816 55.653 54.840 -0.006 0.000 0.858 231 L CB -1.152 40.836 42.059 -0.119 0.000 0.969 231 L HN 0.826 nan 8.230 nan 0.000 0.451 232 G N -0.446 108.418 108.800 0.106 0.000 2.512 232 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.240 232 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.240 232 G C -0.496 174.484 174.900 0.134 0.000 1.246 232 G CA -0.000 45.147 45.100 0.079 0.000 0.919 232 G HN 0.097 nan 8.290 nan 0.000 0.577 233 Y N 2.362 122.672 120.300 0.017 0.000 2.587 233 Y HA 0.496 5.045 4.550 -0.001 0.000 0.344 233 Y C 1.703 177.642 175.900 0.066 0.000 1.061 233 Y CA 0.145 58.259 58.100 0.023 0.000 1.370 233 Y CB -0.073 38.370 38.460 -0.028 0.000 1.163 233 Y HN 0.703 nan 8.280 nan 0.000 0.527 234 I N 2.278 122.586 120.570 -0.436 0.000 4.009 234 I HA 0.402 4.571 4.170 -0.001 0.000 0.331 234 I C 1.556 177.316 176.117 -0.594 0.000 1.462 234 I CA 0.150 61.188 61.300 -0.438 0.000 1.117 234 I CB 0.196 38.084 38.000 -0.187 0.000 1.091 234 I HN 0.713 nan 8.210 nan 0.000 0.410 235 G N 1.592 109.792 108.800 -0.999 0.000 2.479 235 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.220 235 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.220 235 G C 1.067 175.744 174.900 -0.372 0.000 1.115 235 G CA 0.703 45.491 45.100 -0.520 0.000 0.757 235 G HN 0.621 nan 8.290 nan 0.000 0.560 236 E N -0.562 119.342 120.200 -0.492 0.000 2.758 236 E HA 0.454 4.804 4.350 -0.001 0.000 0.215 236 E C 0.680 177.118 176.600 -0.270 0.000 0.985 236 E CA -0.412 55.849 56.400 -0.232 0.000 1.102 236 E CB 1.138 30.836 29.700 -0.003 0.000 1.042 236 E HN 0.328 nan 8.360 nan 0.000 0.480 237 A N 0.403 123.004 122.820 -0.366 0.000 2.271 237 A HA 0.466 4.786 4.320 -0.001 0.000 0.288 237 A C -0.897 176.529 177.584 -0.263 0.000 1.094 237 A CA -0.131 51.734 52.037 -0.287 0.000 0.828 237 A CB 0.272 19.132 19.000 -0.234 0.000 1.091 237 A HN 0.240 nan 8.150 nan 0.000 0.493 238 Y N 1.425 121.613 120.300 -0.187 0.000 2.748 238 Y HA 0.284 4.834 4.550 -0.000 0.000 0.359 238 Y C 1.071 176.981 175.900 0.015 0.000 1.030 238 Y CA -0.465 57.580 58.100 -0.092 0.000 1.169 238 Y CB 1.006 39.400 38.460 -0.110 0.000 1.127 238 Y HN 0.315 nan 8.280 nan 0.000 0.644 239 V N 0.550 120.527 119.914 0.105 0.000 2.469 239 V HA -0.309 3.811 4.120 -0.001 0.000 0.251 239 V C 1.477 177.651 176.094 0.134 0.000 1.064 239 V CA 1.851 64.234 62.300 0.139 0.000 1.066 239 V CB -0.165 31.568 31.823 -0.151 0.000 0.667 239 V HN 0.689 nan 8.190 nan 0.000 0.461 240 N N -0.024 118.743 118.700 0.111 0.000 2.515 240 N HA -0.058 4.681 4.740 -0.001 0.000 0.185 240 N C 1.106 176.675 175.510 0.099 0.000 1.109 240 N CA 0.863 53.970 53.050 0.095 0.000 0.903 240 N CB 0.027 38.563 38.487 0.080 0.000 0.969 240 N HN 0.592 nan 8.380 nan 0.000 0.450 241 D N -1.421 119.059 120.400 0.134 0.000 2.454 241 D HA -0.022 4.618 4.640 -0.001 0.000 0.214 241 D C 1.386 177.745 176.300 0.098 0.000 1.088 241 D CA -0.267 53.782 54.000 0.082 0.000 0.855 241 D CB 0.279 41.104 40.800 0.041 0.000 1.025 241 D HN 0.175 nan 8.370 nan 0.000 0.502 242 W N 2.932 124.193 121.300 -0.065 0.000 2.338 242 W HA -0.165 4.494 4.660 -0.002 0.000 0.304 242 W C 1.803 178.236 176.519 -0.143 0.000 1.212 242 W CA 1.367 58.656 57.345 -0.094 0.000 1.264 242 W CB -0.642 28.766 29.460 -0.087 0.000 1.142 242 W HN -0.093 nan 8.180 nan 0.000 0.512 243 T N 0.267 114.856 114.554 0.058 0.000 2.708 243 T HA -0.305 4.044 4.350 -0.001 0.000 0.266 243 T C 1.608 176.097 174.700 -0.352 0.000 1.037 243 T CA 2.175 64.141 62.100 -0.223 0.000 1.146 243 T CB -0.408 68.311 68.868 -0.248 0.000 0.865 243 T HN 0.087 nan 8.240 nan 0.000 0.435 244 Q N 1.226 120.939 119.800 -0.144 0.000 2.084 244 Q HA -0.074 4.266 4.340 -0.001 0.000 0.202 244 Q C 2.382 178.374 176.000 -0.013 0.000 0.978 244 Q CA 1.918 57.691 55.803 -0.050 0.000 0.844 244 Q CB -0.583 28.156 28.738 0.001 0.000 0.898 244 Q HN 0.408 nan 8.270 nan 0.000 0.426 245 S N -0.854 114.831 115.700 -0.025 0.000 2.368 245 S HA -0.124 4.345 4.470 -0.001 0.000 0.225 245 S C 1.885 176.513 174.600 0.047 0.000 1.030 245 S CA 1.300 59.477 58.200 -0.040 0.000 0.999 245 S CB -0.367 62.761 63.200 -0.120 0.000 0.844 245 S HN 0.281 nan 8.310 nan 0.000 0.459 246 V N 1.396 121.363 119.914 0.087 0.000 2.427 246 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 246 V C 1.950 178.146 176.094 0.169 0.000 1.051 246 V CA 1.603 63.984 62.300 0.135 0.000 1.048 246 V CB -0.788 31.113 31.823 0.130 0.000 0.666 246 V HN 0.605 nan 8.190 nan 0.000 0.456 247 H N -0.045 119.065 119.070 0.067 0.000 2.421 247 H HA -0.118 4.436 4.556 -0.002 0.000 0.298 247 H C 2.276 177.617 175.328 0.023 0.000 1.087 247 H CA 1.219 57.288 56.048 0.036 0.000 1.330 247 H CB 0.143 29.918 29.762 0.022 0.000 1.388 247 H HN 0.403 nan 8.280 nan 0.000 0.526 248 N N 0.784 119.581 118.700 0.161 0.000 2.142 248 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 248 N C 1.926 177.489 175.510 0.089 0.000 1.023 248 N CA 0.877 53.991 53.050 0.107 0.000 0.852 248 N CB -0.179 38.389 38.487 0.134 0.000 0.998 248 N HN 0.368 nan 8.380 nan 0.000 0.424 249 I N 1.180 121.861 120.570 0.186 0.000 2.179 249 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 249 I C 2.614 178.801 176.117 0.117 0.000 1.088 249 I CA 1.110 62.558 61.300 0.248 0.000 1.357 249 I CB -0.307 37.873 38.000 0.300 0.000 1.051 249 I HN 0.215 nan 8.210 nan 0.000 0.409 250 Q N 0.582 120.445 119.800 0.106 0.000 2.096 250 Q HA -0.292 4.047 4.340 -0.001 0.000 0.204 250 Q C 2.355 178.330 176.000 -0.041 0.000 0.982 250 Q CA 1.733 57.573 55.803 0.061 0.000 0.850 250 Q CB -0.128 28.665 28.738 0.091 0.000 0.901 250 Q HN 0.406 nan 8.270 nan 0.000 0.422 251 Q N 0.703 120.454 119.800 -0.083 0.000 2.123 251 Q HA -0.161 4.178 4.340 -0.001 0.000 0.199 251 Q C 1.762 177.588 176.000 -0.290 0.000 0.966 251 Q CA 1.601 57.314 55.803 -0.149 0.000 0.845 251 Q CB -0.011 28.656 28.738 -0.119 0.000 0.907 251 Q HN 0.321 nan 8.270 nan 0.000 0.439 252 K N -0.996 119.112 120.400 -0.486 0.000 2.167 252 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 252 K C 0.132 176.033 176.600 -1.165 0.000 1.052 252 K CA 0.655 56.393 56.287 -0.916 0.000 0.956 252 K CB 0.204 31.859 32.500 -1.408 0.000 0.735 252 K HN 0.051 nan 8.250 nan 0.000 0.451 253 F N 0.146 119.822 119.950 -0.456 0.000 2.879 253 F HA 0.277 4.804 4.527 0.001 0.000 0.354 253 F C 1.301 176.894 175.800 -0.345 0.000 1.291 253 F CA -0.512 57.087 58.000 -0.668 0.000 1.238 253 F CB 0.466 38.940 39.000 -0.876 0.000 1.005 253 F HN -0.102 nan 8.300 nan 0.000 0.508 254 S N 0.767 116.384 115.700 -0.139 0.000 2.402 254 S HA -0.160 4.310 4.470 -0.001 0.000 0.233 254 S C 2.291 176.899 174.600 0.014 0.000 1.030 254 S CA 1.828 59.999 58.200 -0.048 0.000 1.003 254 S CB -0.359 62.800 63.200 -0.069 0.000 0.813 254 S HN 0.604 nan 8.310 nan 0.000 0.477 255 G N 0.253 109.075 108.800 0.038 0.000 3.124 255 G HA2 0.464 4.424 3.960 -0.001 0.000 0.212 255 G HA3 0.464 4.424 3.960 -0.001 0.000 0.212 255 G C 0.290 175.317 174.900 0.212 0.000 1.181 255 G CA 0.284 45.452 45.100 0.114 0.000 0.803 255 G HN 0.692 nan 8.290 nan 0.000 0.529 256 A N 0.009 122.978 122.820 0.248 0.000 2.546 256 A HA 0.253 4.572 4.320 -0.001 0.000 0.243 256 A C 1.265 178.951 177.584 0.170 0.000 1.063 256 A CA 0.395 52.653 52.037 0.369 0.000 0.757 256 A CB 0.402 19.621 19.000 0.365 0.000 0.991 256 A HN 0.440 nan 8.150 nan 0.000 0.503 257 Q N 1.214 121.066 119.800 0.088 0.000 2.204 257 Q HA 0.040 4.379 4.340 -0.001 0.000 0.198 257 Q C -0.920 174.878 176.000 -0.337 0.000 0.946 257 Q CA 1.022 56.708 55.803 -0.195 0.000 0.859 257 Q CB 0.160 28.704 28.738 -0.323 0.000 0.946 257 Q HN 0.781 nan 8.270 nan 0.000 0.474 258 Y N -0.686 119.709 120.300 0.158 0.000 2.406 258 Y HA 0.472 5.021 4.550 -0.001 0.000 0.340 258 Y C -0.994 175.012 175.900 0.177 0.000 0.975 258 Y CA -1.110 57.099 58.100 0.182 0.000 1.056 258 Y CB 2.170 40.722 38.460 0.154 0.000 1.210 258 Y HN -0.290 nan 8.280 nan 0.000 0.448 259 V N 4.351 124.490 119.914 0.376 0.000 2.448 259 V HA 0.472 4.591 4.120 -0.001 0.000 0.295 259 V C -0.728 175.528 176.094 0.270 0.000 1.025 259 V CA -0.934 61.525 62.300 0.265 0.000 0.859 259 V CB 1.776 33.737 31.823 0.229 0.000 0.988 259 V HN 0.530 nan 8.190 nan 0.000 0.431 260 V N 4.810 124.786 119.914 0.104 0.000 2.328 260 V HA 0.608 4.727 4.120 -0.001 0.000 0.278 260 V C 0.701 176.813 176.094 0.030 0.000 1.021 260 V CA -0.587 61.705 62.300 -0.014 0.000 0.838 260 V CB 1.278 32.872 31.823 -0.383 0.000 0.999 260 V HN 0.969 nan 8.190 nan 0.000 0.447 261 A N 3.851 126.762 122.820 0.152 0.000 2.407 261 A HA 0.548 4.867 4.320 -0.001 0.000 0.248 261 A C 1.612 179.191 177.584 -0.008 0.000 1.082 261 A CA 0.386 52.490 52.037 0.111 0.000 0.785 261 A CB 0.500 19.613 19.000 0.188 0.000 1.020 261 A HN 1.034 nan 8.150 nan 0.000 0.489 262 G N 0.439 109.186 108.800 -0.088 0.000 2.443 262 G HA2 0.031 3.991 3.960 -0.001 0.000 0.219 262 G HA3 0.031 3.991 3.960 -0.001 0.000 0.219 262 G C 0.680 175.265 174.900 -0.525 0.000 1.131 262 G CA 0.754 45.662 45.100 -0.320 0.000 0.775 262 G HN 0.796 nan 8.290 nan 0.000 0.547 263 H N -0.625 118.435 119.070 -0.017 0.000 2.865 263 H HA 0.295 4.851 4.556 -0.001 0.000 0.372 263 H C 0.003 175.424 175.328 0.155 0.000 1.173 263 H CA -0.567 55.506 56.048 0.041 0.000 1.147 263 H CB 1.946 31.713 29.762 0.009 0.000 1.805 263 H HN 0.024 nan 8.280 nan 0.000 0.553 264 D N 0.135 120.754 120.400 0.365 0.000 3.364 264 D HA -0.268 4.371 4.640 -0.001 0.000 0.237 264 D C 0.343 176.798 176.300 0.258 0.000 1.750 264 D CA 1.279 55.471 54.000 0.320 0.000 1.121 264 D CB -0.487 40.505 40.800 0.321 0.000 0.767 264 D HN 0.714 nan 8.370 nan 0.000 0.926 278 K N 1.486 121.316 120.400 -0.950 0.000 2.103 278 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 278 K C 0.669 177.115 176.600 -0.256 0.000 1.048 278 K CA 1.639 57.394 56.287 -0.887 0.000 0.930 278 K CB -0.381 31.583 32.500 -0.894 0.000 0.716 278 K HN -0.098 nan 8.250 nan 0.000 0.444 279 D N 1.625 121.937 120.400 -0.148 0.000 2.363 279 D HA -0.063 4.576 4.640 -0.001 0.000 0.263 279 D C 0.427 176.750 176.300 0.038 0.000 1.258 279 D CA 0.277 54.251 54.000 -0.044 0.000 0.907 279 D CB 0.822 41.598 40.800 -0.040 0.000 1.107 279 D HN 0.033 nan 8.370 nan 0.000 0.495 280 Q N 3.173 123.011 119.800 0.062 0.000 2.431 280 Q HA -0.011 4.328 4.340 -0.001 0.000 0.210 280 Q C 0.845 176.901 176.000 0.094 0.000 0.958 280 Q CA 0.303 56.171 55.803 0.109 0.000 0.957 280 Q CB 0.094 28.898 28.738 0.109 0.000 1.007 280 Q HN 0.485 nan 8.270 nan 0.000 0.511 281 R N -0.064 120.480 120.500 0.073 0.000 2.356 281 R HA 0.058 4.397 4.340 -0.001 0.000 0.234 281 R C 1.971 178.337 176.300 0.110 0.000 0.929 281 R CA 0.371 56.516 56.100 0.076 0.000 1.084 281 R CB 0.215 30.543 30.300 0.046 0.000 1.105 281 R HN 0.218 nan 8.270 nan 0.000 0.515 282 S N 0.953 116.729 115.700 0.127 0.000 2.374 282 S HA -0.188 4.281 4.470 -0.001 0.000 0.227 282 S C 1.901 176.596 174.600 0.159 0.000 1.037 282 S CA 1.029 59.325 58.200 0.161 0.000 1.024 282 S CB -0.283 63.021 63.200 0.173 0.000 0.861 282 S HN 0.274 nan 8.310 nan 0.000 0.456 283 I N 1.844 122.498 120.570 0.140 0.000 2.226 283 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 283 I C 3.100 179.277 176.117 0.101 0.000 1.100 283 I CA 1.707 63.081 61.300 0.124 0.000 1.374 283 I CB -0.437 37.641 38.000 0.130 0.000 1.057 283 I HN 0.467 nan 8.210 nan 0.000 0.413 284 Q N 0.396 120.260 119.800 0.107 0.000 2.050 284 Q HA -0.311 4.028 4.340 -0.001 0.000 0.202 284 Q C 2.277 178.336 176.000 0.099 0.000 0.980 284 Q CA 1.978 57.838 55.803 0.095 0.000 0.840 284 Q CB -0.149 28.643 28.738 0.090 0.000 0.898 284 Q HN 0.517 nan 8.270 nan 0.000 0.424 285 H N -0.222 118.859 119.070 0.018 0.000 2.421 285 H HA -0.042 4.513 4.556 -0.001 0.000 0.298 285 H C 1.738 177.045 175.328 -0.035 0.000 1.087 285 H CA 2.136 58.185 56.048 0.002 0.000 1.330 285 H CB -0.206 29.567 29.762 0.018 0.000 1.388 285 H HN 0.247 nan 8.280 nan 0.000 0.526 286 T N 0.718 115.228 114.554 -0.074 0.000 2.708 286 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 286 T C 2.238 176.755 174.700 -0.306 0.000 1.037 286 T CA 1.486 63.453 62.100 -0.221 0.000 1.146 286 T CB -0.319 68.494 68.868 -0.093 0.000 0.865 286 T HN 0.250 nan 8.240 nan 0.000 0.435 287 L N 0.872 121.994 121.223 -0.168 0.000 2.083 287 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 287 L C 2.482 179.261 176.870 -0.152 0.000 1.083 287 L CA 1.083 55.831 54.840 -0.152 0.000 0.752 287 L CB -0.603 41.442 42.059 -0.022 0.000 0.899 287 L HN 0.167 nan 8.230 nan 0.000 0.433 288 D N 0.227 120.547 120.400 -0.133 0.000 2.097 288 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 288 D C 2.407 178.598 176.300 -0.181 0.000 0.989 288 D CA 1.205 55.136 54.000 -0.114 0.000 0.827 288 D CB -0.164 40.604 40.800 -0.053 0.000 0.966 288 D HN 0.269 nan 8.370 nan 0.000 0.456 289 L N 0.407 121.437 121.223 -0.322 0.000 2.083 289 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 289 L C 2.500 179.226 176.870 -0.240 0.000 1.083 289 L CA 0.592 55.249 54.840 -0.304 0.000 0.752 289 L CB -0.260 41.545 42.059 -0.422 0.000 0.899 289 L HN 0.016 nan 8.230 nan 0.000 0.433 290 I N -0.030 120.340 120.570 -0.334 0.000 2.202 290 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 290 I C 2.343 178.399 176.117 -0.102 0.000 1.091 290 I CA 1.467 62.588 61.300 -0.299 0.000 1.368 290 I CB -0.372 37.388 38.000 -0.400 0.000 1.058 290 I HN 0.330 nan 8.210 nan 0.000 0.410 291 N N 1.104 119.747 118.700 -0.094 0.000 2.120 291 N HA -0.223 4.516 4.740 -0.001 0.000 0.188 291 N C 1.739 177.244 175.510 -0.009 0.000 1.024 291 N CA 1.633 54.662 53.050 -0.034 0.000 0.852 291 N CB -0.037 38.432 38.487 -0.031 0.000 1.003 291 N HN 0.306 nan 8.380 nan 0.000 0.424 292 E N -1.198 118.989 120.200 -0.022 0.000 2.085 292 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 292 E C 1.615 178.220 176.600 0.009 0.000 0.994 292 E CA 1.223 57.616 56.400 -0.011 0.000 0.801 292 E CB -0.306 29.381 29.700 -0.021 0.000 0.743 292 E HN 0.508 nan 8.360 nan 0.000 0.453 293 Y N 1.836 122.084 120.300 -0.085 0.000 2.145 293 Y HA -0.252 4.297 4.550 -0.001 0.000 0.286 293 Y C 2.209 178.081 175.900 -0.047 0.000 1.145 293 Y CA 1.845 59.905 58.100 -0.067 0.000 1.148 293 Y CB -0.019 38.389 38.460 -0.086 0.000 0.981 293 Y HN 0.003 nan 8.280 nan 0.000 0.507 294 Q N -0.361 119.547 119.800 0.179 0.000 2.079 294 Q HA -0.243 4.097 4.340 -0.001 0.000 0.200 294 Q C 2.212 178.213 176.000 0.003 0.000 0.974 294 Q CA 1.772 57.639 55.803 0.106 0.000 0.840 294 Q CB -0.226 28.566 28.738 0.090 0.000 0.898 294 Q HN 0.643 nan 8.270 nan 0.000 0.430 295 Q N 0.745 120.537 119.800 -0.012 0.000 2.170 295 Q HA -0.133 4.206 4.340 -0.001 0.000 0.203 295 Q C 1.272 177.237 176.000 -0.058 0.000 0.976 295 Q CA 0.989 56.775 55.803 -0.028 0.000 0.858 295 Q CB -0.013 28.712 28.738 -0.021 0.000 0.907 295 Q HN 0.250 nan 8.270 nan 0.000 0.433 296 K N 0.600 120.938 120.400 -0.103 0.000 2.505 296 K HA 0.010 4.329 4.320 -0.001 0.000 0.192 296 K C -0.188 176.315 176.600 -0.162 0.000 1.025 296 K CA -0.023 56.182 56.287 -0.137 0.000 1.086 296 K CB 0.176 32.565 32.500 -0.186 0.000 0.840 296 K HN 0.055 nan 8.250 nan 0.000 0.514 297 Q N 0.000 119.722 119.800 -0.129 0.000 2.315 297 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 297 Q CA 0.000 55.743 55.803 -0.100 0.000 1.022 297 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 297 Q HN 0.000 nan 8.270 nan 0.000 0.481