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 3lpr_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXIEYSIN NXXXASLcSV GFSATKGFVT AGHcGXXTVN DATA SEQUENCE TARXXXXXXX XXXXXIGGAV VGTFAARXVF XXXXPGNDRA WVSLTSAQTL DATA SEQUENCE LPRVASFVTV RGSTEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYAXE GAVRGLTQGN XXXXXAcRGD SGGSWITSAX XXGQAQGVMS DATA SEQUENCE GGGNNcASQR SSLFERLQPI SQYGLSLVTG 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.497 175.510 -0.022 0.000 1.280 15 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 15 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 16 I N 2.247 122.803 120.570 -0.022 0.000 2.297 16 I HA 0.417 4.588 4.170 0.001 0.000 0.291 16 I C -0.027 176.058 176.117 -0.054 0.000 1.033 16 I CA -0.565 60.706 61.300 -0.048 0.000 1.253 16 I CB 0.480 38.481 38.000 0.001 0.000 1.396 16 I HN 0.152 nan 8.210 nan 0.000 0.476 17 V N 4.808 124.678 119.914 -0.074 0.000 2.735 17 V HA 0.591 4.712 4.120 0.001 0.000 0.310 17 V C 0.723 176.762 176.094 -0.092 0.000 1.061 17 V CA -0.885 61.394 62.300 -0.035 0.000 0.913 17 V CB 2.151 34.002 31.823 0.047 0.000 1.005 17 V HN 0.879 nan 8.190 nan 0.000 0.428 18 G N 1.900 110.651 108.800 -0.082 0.000 2.380 18 G HA2 0.508 4.468 3.960 0.001 0.000 0.242 18 G HA3 0.508 4.468 3.960 0.001 0.000 0.242 18 G C 0.454 175.272 174.900 -0.138 0.000 1.298 18 G CA 0.889 45.868 45.100 -0.201 0.000 0.878 18 G HN 1.733 nan 8.290 nan 0.000 0.542 30 E N 2.146 122.343 120.200 -0.005 0.000 2.373 30 E HA 0.497 4.847 4.350 0.001 0.000 0.263 30 E C -1.800 174.854 176.600 0.090 0.000 1.073 30 E CA -0.380 56.022 56.400 0.003 0.000 0.894 30 E CB 1.106 30.794 29.700 -0.019 0.000 1.008 30 E HN 0.571 nan 8.360 nan 0.000 0.420 31 Y N -0.108 120.177 120.300 -0.025 0.000 2.571 31 Y HA 0.523 5.073 4.550 -0.000 0.000 0.341 31 Y C -1.123 174.808 175.900 0.053 0.000 1.076 31 Y CA -1.121 56.992 58.100 0.022 0.000 1.029 31 Y CB 0.942 39.434 38.460 0.054 0.000 1.308 31 Y HN 0.398 nan 8.280 nan 0.000 0.461 32 S N 1.935 117.678 115.700 0.070 0.000 2.621 32 S HA 0.834 5.304 4.470 0.001 0.000 0.302 32 S C -1.159 173.508 174.600 0.113 0.000 1.093 32 S CA -0.663 57.525 58.200 -0.021 0.000 1.017 32 S CB 1.649 64.855 63.200 0.011 0.000 1.077 32 S HN 0.572 nan 8.310 nan 0.000 0.517 33 I N 2.127 122.716 120.570 0.031 0.000 2.389 33 I HA 0.411 4.582 4.170 0.001 0.000 0.288 33 I C -0.169 175.958 176.117 0.017 0.000 0.999 33 I CA -0.327 61.022 61.300 0.081 0.000 1.129 33 I CB 0.934 38.928 38.000 -0.009 0.000 1.288 33 I HN 0.680 nan 8.210 nan 0.000 0.444 34 N N 4.831 123.551 118.700 0.034 0.000 2.708 34 N HA -0.260 4.481 4.740 0.001 0.000 0.251 34 N C 0.013 175.525 175.510 0.003 0.000 1.017 34 N CA 0.771 53.827 53.050 0.009 0.000 0.742 34 N CB -1.148 37.327 38.487 -0.021 0.000 0.943 34 N HN 0.800 nan 8.380 nan 0.000 0.539 40 S N 0.392 116.053 115.700 -0.065 0.000 2.593 40 S HA 0.646 5.117 4.470 0.001 0.000 0.269 40 S C -0.322 174.201 174.600 -0.128 0.000 1.334 40 S CA 0.022 58.169 58.200 -0.089 0.000 1.015 40 S CB 0.477 63.614 63.200 -0.106 0.000 0.912 40 S HN 0.418 nan 8.310 nan 0.000 0.541 41 L N 1.054 122.187 121.223 -0.150 0.000 2.342 41 L HA 0.646 4.987 4.340 0.001 0.000 0.271 41 L C -0.484 176.207 176.870 -0.299 0.000 1.008 41 L CA -0.625 54.082 54.840 -0.222 0.000 0.818 41 L CB 1.680 43.655 42.059 -0.139 0.000 1.296 41 L HN 0.644 nan 8.230 nan 0.000 0.427 42 c N -0.225 118.061 118.600 -0.524 0.000 3.318 42 c HA 0.676 5.246 4.570 0.001 0.000 0.329 42 c C -0.225 173.684 174.090 -0.302 0.000 1.449 42 c CA -0.451 55.620 56.329 -0.429 0.000 1.397 42 c CB 2.634 44.892 42.510 -0.420 0.000 1.810 42 c HN 0.833 nan 8.230 nan 0.000 0.449 43 S N 0.105 115.800 115.700 -0.009 0.000 2.568 43 S HA 0.626 5.097 4.470 0.001 0.000 0.302 43 S C -0.756 173.963 174.600 0.199 0.000 1.082 43 S CA -0.479 57.768 58.200 0.078 0.000 1.009 43 S CB 1.531 64.733 63.200 0.003 0.000 1.069 43 S HN 0.510 nan 8.310 nan 0.000 0.500 44 V N 2.712 122.601 119.914 -0.043 0.000 2.614 44 V HA 0.312 4.432 4.120 0.001 0.000 0.291 44 V C 1.411 177.339 176.094 -0.276 0.000 1.049 44 V CA 0.444 62.489 62.300 -0.425 0.000 1.038 44 V CB 0.893 32.272 31.823 -0.740 0.000 0.980 44 V HN 1.112 nan 8.190 nan 0.000 0.481 45 G N 3.730 112.410 108.800 -0.200 0.000 2.658 45 G HA2 0.169 4.130 3.960 0.001 0.000 0.217 45 G HA3 0.169 4.130 3.960 0.001 0.000 0.217 45 G C -0.270 174.134 174.900 -0.827 0.000 1.319 45 G CA 0.337 45.219 45.100 -0.363 0.000 0.885 45 G HN 0.472 nan 8.290 nan 0.000 0.553 46 F N -0.375 119.641 119.950 0.111 0.000 2.591 46 F HA 0.549 5.077 4.527 0.001 0.000 0.309 46 F C 0.244 176.121 175.800 0.127 0.000 1.098 46 F CA -0.891 57.164 58.000 0.091 0.000 0.937 46 F CB 2.039 41.090 39.000 0.086 0.000 1.250 46 F HN 0.035 nan 8.300 nan 0.000 0.447 47 S N 0.628 116.493 115.700 0.274 0.000 2.608 47 S HA 0.340 4.810 4.470 0.001 0.000 0.261 47 S C 1.239 175.946 174.600 0.178 0.000 1.314 47 S CA 0.026 58.349 58.200 0.205 0.000 0.992 47 S CB 1.073 64.349 63.200 0.127 0.000 0.935 47 S HN 0.823 nan 8.310 nan 0.000 0.564 48 A N 1.089 123.912 122.820 0.005 0.000 2.285 48 A HA -0.022 4.299 4.320 0.001 0.000 0.214 48 A C 0.986 178.585 177.584 0.025 0.000 1.188 48 A CA 0.969 53.013 52.037 0.012 0.000 0.707 48 A CB -0.958 18.050 19.000 0.013 0.000 0.771 48 A HN 0.659 nan 8.150 nan 0.000 0.488 49 T N 1.275 115.853 114.554 0.039 0.000 2.869 49 T HA 0.365 4.716 4.350 0.001 0.000 0.295 49 T C 0.064 174.812 174.700 0.079 0.000 0.987 49 T CA -0.202 61.945 62.100 0.079 0.000 1.109 49 T CB 1.046 70.013 68.868 0.165 0.000 0.932 49 T HN 0.376 nan 8.240 nan 0.000 0.518 50 K N 1.326 121.777 120.400 0.085 0.000 2.098 50 K HA 0.700 5.021 4.320 0.001 0.000 0.261 50 K C 0.417 177.104 176.600 0.145 0.000 0.987 50 K CA -0.757 55.581 56.287 0.085 0.000 0.916 50 K CB 1.521 34.057 32.500 0.061 0.000 1.039 50 K HN 0.779 nan 8.250 nan 0.000 0.455 51 G N 1.057 109.949 108.800 0.155 0.000 2.606 51 G HA2 0.632 4.592 3.960 0.001 0.000 0.300 51 G HA3 0.632 4.592 3.960 0.001 0.000 0.300 51 G C -1.866 173.143 174.900 0.181 0.000 1.360 51 G CA -0.842 44.362 45.100 0.173 0.000 0.783 51 G HN 0.491 nan 8.290 nan 0.000 0.484 52 F N -0.584 119.407 119.950 0.069 0.000 2.601 52 F HA 0.770 5.297 4.527 -0.000 0.000 0.309 52 F C -0.314 175.514 175.800 0.046 0.000 1.089 52 F CA -1.668 56.342 58.000 0.016 0.000 0.940 52 F CB 1.360 40.311 39.000 -0.082 0.000 1.273 52 F HN 0.628 nan 8.300 nan 0.000 0.450 53 V N -0.017 120.131 119.914 0.389 0.000 2.644 53 V HA 0.908 5.028 4.120 0.001 0.000 0.295 53 V C -0.259 176.053 176.094 0.364 0.000 1.053 53 V CA 0.136 62.627 62.300 0.319 0.000 0.987 53 V CB 0.956 32.982 31.823 0.338 0.000 1.006 53 V HN 1.228 nan 8.190 nan 0.000 0.472 54 T N 1.511 116.233 114.554 0.281 0.000 2.648 54 T HA 0.715 5.065 4.350 0.001 0.000 0.304 54 T C -0.550 174.305 174.700 0.258 0.000 1.312 54 T CA 0.029 62.307 62.100 0.296 0.000 1.023 54 T CB 1.470 70.571 68.868 0.388 0.000 1.612 54 T HN 1.559 nan 8.240 nan 0.000 0.487 55 A N 0.124 123.067 122.820 0.205 0.000 2.354 55 A HA 0.600 4.920 4.320 0.001 0.000 0.269 55 A C 1.480 179.116 177.584 0.087 0.000 1.109 55 A CA 0.346 52.439 52.037 0.093 0.000 0.800 55 A CB 0.162 19.080 19.000 -0.137 0.000 1.045 55 A HN 1.025 nan 8.150 nan 0.000 0.489 56 G N 0.688 109.581 108.800 0.156 0.000 2.408 56 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 56 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 56 G C 1.247 176.123 174.900 -0.040 0.000 1.150 56 G CA 1.187 46.411 45.100 0.206 0.000 0.776 56 G HN 1.046 nan 8.290 nan 0.000 0.542 57 H N -0.509 118.323 119.070 -0.397 0.000 2.545 57 H HA -0.001 4.556 4.556 0.001 0.000 0.282 57 H C 2.002 177.096 175.328 -0.390 0.000 1.020 57 H CA 1.058 56.567 56.048 -0.899 0.000 1.243 57 H CB -0.834 27.909 29.762 -1.700 0.000 1.377 57 H HN 0.303 nan 8.280 nan 0.000 0.581 58 c N 1.030 119.341 118.600 -0.482 0.000 2.435 58 c HA 0.284 4.855 4.570 0.001 0.000 0.279 58 c C 1.720 175.594 174.090 -0.359 0.000 1.321 58 c CA 0.688 56.855 56.329 -0.269 0.000 1.752 58 c CB -0.711 41.815 42.510 0.027 0.000 1.959 58 c HN 0.841 nan 8.230 nan 0.000 0.500 63 V N 2.153 122.049 119.914 -0.030 0.000 2.814 63 V HA 0.176 4.296 4.120 0.001 0.000 0.307 63 V C 0.594 176.683 176.094 -0.008 0.000 1.089 63 V CA 0.675 62.981 62.300 0.009 0.000 1.212 63 V CB -0.856 30.968 31.823 0.002 0.000 0.912 63 V HN 1.142 nan 8.190 nan 0.000 0.497 64 N N 1.792 120.493 118.700 0.001 0.000 2.695 64 N HA -0.128 4.612 4.740 0.001 0.000 0.281 64 N C -0.707 174.811 175.510 0.014 0.000 1.648 64 N CA 0.544 53.589 53.050 -0.008 0.000 1.250 64 N CB -0.422 38.052 38.487 -0.021 0.000 0.876 64 N HN 0.811 nan 8.380 nan 0.000 0.473 65 T N 0.761 115.371 114.554 0.094 0.000 2.879 65 T HA 0.744 5.094 4.350 0.001 0.000 0.290 65 T C -0.247 174.563 174.700 0.184 0.000 0.993 65 T CA -0.417 61.749 62.100 0.110 0.000 0.975 65 T CB 1.755 70.659 68.868 0.059 0.000 0.981 65 T HN 0.609 nan 8.240 nan 0.000 0.439 66 A N 3.758 126.696 122.820 0.196 0.000 2.305 66 A HA 0.875 5.196 4.320 0.001 0.000 0.322 66 A C 0.080 177.791 177.584 0.210 0.000 1.187 66 A CA -0.709 51.507 52.037 0.299 0.000 0.825 66 A CB 0.864 19.999 19.000 0.225 0.000 1.164 66 A HN 0.820 nan 8.150 nan 0.000 0.498 81 G N 4.004 112.832 108.800 0.046 0.000 2.323 81 G HA2 0.023 3.984 3.960 0.001 0.000 0.292 81 G HA3 0.023 3.984 3.960 0.001 0.000 0.292 81 G C 1.080 175.997 174.900 0.029 0.000 1.040 81 G CA 0.883 46.001 45.100 0.029 0.000 0.942 81 G HN 2.027 nan 8.290 nan 0.000 0.506 82 G N -2.140 106.680 108.800 0.035 0.000 2.189 82 G HA2 0.138 4.099 3.960 0.001 0.000 0.267 82 G HA3 0.138 4.099 3.960 0.001 0.000 0.267 82 G C 0.719 175.639 174.900 0.033 0.000 0.975 82 G CA 1.405 46.523 45.100 0.031 0.000 0.644 82 G HN 2.381 nan 8.290 nan 0.000 0.537 83 A N -0.167 122.676 122.820 0.038 0.000 2.324 83 A HA 0.784 5.104 4.320 0.001 0.000 0.330 83 A C 0.386 177.998 177.584 0.046 0.000 1.165 83 A CA -0.114 51.944 52.037 0.035 0.000 0.813 83 A CB 1.675 20.693 19.000 0.029 0.000 1.197 83 A HN 1.101 nan 8.150 nan 0.000 0.484 84 V N 3.053 122.990 119.914 0.039 0.000 2.529 84 V HA 0.153 4.273 4.120 0.001 0.000 0.292 84 V C 1.359 177.475 176.094 0.036 0.000 1.028 84 V CA 0.913 63.238 62.300 0.041 0.000 1.074 84 V CB 0.883 32.723 31.823 0.028 0.000 0.958 84 V HN 1.054 nan 8.190 nan 0.000 0.481 85 V N 1.701 121.641 119.914 0.044 0.000 3.572 85 V HA 0.815 4.935 4.120 0.001 0.000 0.260 85 V C 0.667 176.757 176.094 -0.006 0.000 1.324 85 V CA 0.931 63.252 62.300 0.035 0.000 1.068 85 V CB 0.156 32.022 31.823 0.071 0.000 0.837 85 V HN 1.103 nan 8.190 nan 0.000 0.450 86 G N 0.351 109.132 108.800 -0.031 0.000 2.335 86 G HA2 0.526 4.486 3.960 0.001 0.000 0.291 86 G HA3 0.526 4.486 3.960 0.001 0.000 0.291 86 G C -0.712 174.119 174.900 -0.114 0.000 1.261 86 G CA 0.367 45.403 45.100 -0.108 0.000 0.871 86 G HN 1.016 nan 8.290 nan 0.000 0.491 87 T N -2.395 112.040 114.554 -0.199 0.000 2.868 87 T HA 0.646 4.996 4.350 0.001 0.000 0.306 87 T C -1.062 173.463 174.700 -0.292 0.000 1.224 87 T CA -0.707 61.319 62.100 -0.123 0.000 1.012 87 T CB 1.763 70.584 68.868 -0.077 0.000 1.221 87 T HN 0.601 nan 8.240 nan 0.000 0.499 88 F N 1.547 121.319 119.950 -0.296 0.000 2.543 88 F HA 0.477 5.004 4.527 -0.000 0.000 0.375 88 F C 1.531 177.046 175.800 -0.474 0.000 1.075 88 F CA 0.028 57.806 58.000 -0.370 0.000 1.225 88 F CB 0.663 39.533 39.000 -0.217 0.000 1.099 88 F HN 0.924 nan 8.300 nan 0.000 0.561 89 A N 3.276 125.645 122.820 -0.750 0.000 2.044 89 A HA 0.673 4.993 4.320 0.001 0.000 0.213 89 A C 0.690 177.975 177.584 -0.498 0.000 1.169 89 A CA 0.856 52.431 52.037 -0.769 0.000 0.724 89 A CB -0.053 17.942 19.000 -1.676 0.000 0.840 89 A HN 0.821 nan 8.150 nan 0.000 0.463 90 A N -0.852 121.669 122.820 -0.499 0.000 2.597 90 A HA 0.707 5.027 4.320 0.001 0.000 0.292 90 A C -0.756 176.804 177.584 -0.040 0.000 1.057 90 A CA -0.367 51.551 52.037 -0.198 0.000 0.674 90 A CB 0.950 19.794 19.000 -0.261 0.000 1.278 90 A HN 0.944 nan 8.150 nan 0.000 0.416 100 G N 0.301 109.001 108.800 -0.166 0.000 4.677 100 G HA2 -0.190 3.771 3.960 0.001 0.000 0.215 100 G HA3 -0.190 3.771 3.960 0.001 0.000 0.215 100 G C 0.143 175.038 174.900 -0.007 0.000 1.506 100 G CA 0.528 45.588 45.100 -0.066 0.000 1.016 100 G HN 0.882 nan 8.290 nan 0.000 0.653 101 N N 0.913 119.647 118.700 0.057 0.000 2.906 101 N HA 0.601 5.342 4.740 0.001 0.000 0.327 101 N C -1.570 174.107 175.510 0.278 0.000 1.344 101 N CA -0.160 52.970 53.050 0.134 0.000 0.823 101 N CB 1.549 40.118 38.487 0.136 0.000 1.351 101 N HN 0.333 nan 8.380 nan 0.000 0.604 102 D N 0.212 120.814 120.400 0.337 0.000 2.668 102 D HA 0.199 4.839 4.640 0.001 0.000 0.247 102 D C -1.190 175.327 176.300 0.361 0.000 1.268 102 D CA -0.319 53.972 54.000 0.484 0.000 0.842 102 D CB 0.389 41.543 40.800 0.590 0.000 1.399 102 D HN 0.566 nan 8.370 nan 0.000 0.530 103 R N 0.508 121.220 120.500 0.353 0.000 2.739 103 R HA 0.967 5.308 4.340 0.001 0.000 0.271 103 R C -1.533 174.990 176.300 0.372 0.000 1.010 103 R CA -1.170 55.139 56.100 0.348 0.000 0.897 103 R CB 1.616 32.130 30.300 0.358 0.000 1.236 103 R HN 0.090 nan 8.270 nan 0.000 0.466 104 A N 1.373 124.396 122.820 0.338 0.000 2.586 104 A HA 0.677 4.997 4.320 0.001 0.000 0.290 104 A C -2.208 175.446 177.584 0.116 0.000 1.086 104 A CA -0.765 51.406 52.037 0.223 0.000 0.665 104 A CB 1.642 20.817 19.000 0.292 0.000 1.279 104 A HN 0.835 nan 8.150 nan 0.000 0.423 105 W N 0.824 121.908 121.300 -0.361 0.000 2.998 105 W HA 0.671 5.332 4.660 0.002 0.000 0.335 105 W C -2.353 173.746 176.519 -0.699 0.000 1.110 105 W CA -1.029 56.032 57.345 -0.473 0.000 1.230 105 W CB 0.817 30.055 29.460 -0.370 0.000 1.405 105 W HN 0.538 nan 8.180 nan 0.000 0.493 106 V N 3.981 123.291 119.914 -1.007 0.000 2.398 106 V HA 0.281 4.401 4.120 0.001 0.000 0.286 106 V C 0.447 176.001 176.094 -0.900 0.000 1.026 106 V CA -0.516 61.035 62.300 -1.250 0.000 0.868 106 V CB 1.333 32.114 31.823 -1.737 0.000 0.982 106 V HN 0.539 nan 8.190 nan 0.000 0.443 107 S N 6.217 121.400 115.700 -0.861 0.000 2.537 107 S HA 0.765 5.235 4.470 0.001 0.000 0.275 107 S C -0.468 173.965 174.600 -0.278 0.000 1.272 107 S CA -0.696 57.229 58.200 -0.458 0.000 1.050 107 S CB 1.147 64.110 63.200 -0.396 0.000 0.961 107 S HN 0.473 nan 8.310 nan 0.000 0.496 108 L N 1.943 123.093 121.223 -0.121 0.000 2.365 108 L HA 0.558 4.899 4.340 0.001 0.000 0.267 108 L C 1.097 177.947 176.870 -0.033 0.000 1.033 108 L CA -1.009 53.785 54.840 -0.076 0.000 0.802 108 L CB 1.411 43.465 42.059 -0.008 0.000 1.267 108 L HN 0.881 nan 8.230 nan 0.000 0.457 109 T N -3.211 111.331 114.554 -0.020 0.000 2.849 109 T HA 0.061 4.411 4.350 0.001 0.000 0.284 109 T C 1.077 175.781 174.700 0.006 0.000 1.004 109 T CA -0.419 61.677 62.100 -0.007 0.000 1.021 109 T CB 1.376 70.241 68.868 -0.005 0.000 1.013 109 T HN 0.508 nan 8.240 nan 0.000 0.527 110 S N 0.560 116.264 115.700 0.007 0.000 2.400 110 S HA -0.102 4.368 4.470 0.001 0.000 0.232 110 S C 2.242 176.848 174.600 0.010 0.000 1.025 110 S CA 1.176 59.383 58.200 0.010 0.000 0.993 110 S CB -1.069 62.136 63.200 0.007 0.000 0.808 110 S HN 0.888 nan 8.310 nan 0.000 0.478 111 A N 0.640 123.465 122.820 0.009 0.000 2.119 111 A HA 0.057 4.377 4.320 0.001 0.000 0.217 111 A C 1.001 178.592 177.584 0.012 0.000 1.153 111 A CA 0.506 52.549 52.037 0.009 0.000 0.692 111 A CB -0.090 18.916 19.000 0.008 0.000 0.799 111 A HN 0.435 nan 8.150 nan 0.000 0.458 112 Q N 0.387 120.198 119.800 0.017 0.000 2.340 112 Q HA 0.301 4.642 4.340 0.001 0.000 0.249 112 Q C -0.732 175.280 176.000 0.019 0.000 0.957 112 Q CA 0.400 56.217 55.803 0.023 0.000 0.882 112 Q CB 0.305 29.067 28.738 0.039 0.000 1.235 112 Q HN 0.187 nan 8.270 nan 0.000 0.439 113 T N 2.605 117.167 114.554 0.013 0.000 2.770 113 T HA 0.453 4.803 4.350 0.001 0.000 0.297 113 T C 0.272 174.975 174.700 0.006 0.000 0.997 113 T CA -0.531 61.571 62.100 0.003 0.000 0.949 113 T CB 0.272 69.133 68.868 -0.012 0.000 0.941 113 T HN 0.245 nan 8.240 nan 0.000 0.457 114 L N 4.564 125.795 121.223 0.013 0.000 2.331 114 L HA 0.542 4.882 4.340 0.001 0.000 0.278 114 L C -0.276 176.593 176.870 -0.001 0.000 1.106 114 L CA -0.600 54.254 54.840 0.023 0.000 0.824 114 L CB 0.645 42.728 42.059 0.040 0.000 1.142 114 L HN 0.400 nan 8.230 nan 0.000 0.443 115 L N 4.980 126.199 121.223 -0.007 0.000 2.370 115 L HA 0.461 4.801 4.340 0.001 0.000 0.266 115 L C -2.103 174.766 176.870 -0.002 0.000 1.002 115 L CA -1.566 53.252 54.840 -0.036 0.000 0.818 115 L CB 2.627 44.629 42.059 -0.095 0.000 1.325 115 L HN 0.388 nan 8.230 nan 0.000 0.418 116 P HA 0.218 nan 4.420 nan 0.000 0.220 116 P C -0.803 176.523 177.300 0.044 0.000 1.778 116 P CA -0.042 63.079 63.100 0.034 0.000 0.912 116 P CB 0.003 31.710 31.700 0.011 0.000 1.861 117 R N -0.532 119.998 120.500 0.051 0.000 2.774 117 R HA 0.679 5.019 4.340 0.001 0.000 0.272 117 R C -1.141 175.241 176.300 0.136 0.000 1.000 117 R CA -1.107 55.040 56.100 0.078 0.000 0.906 117 R CB 2.443 32.712 30.300 -0.052 0.000 1.227 117 R HN -0.123 nan 8.270 nan 0.000 0.468 118 V N 1.231 121.255 119.914 0.182 0.000 2.588 118 V HA 0.489 4.609 4.120 0.001 0.000 0.304 118 V C -0.084 176.094 176.094 0.140 0.000 1.042 118 V CA -0.971 61.411 62.300 0.136 0.000 0.877 118 V CB 1.769 33.683 31.823 0.152 0.000 0.996 118 V HN 0.957 nan 8.190 nan 0.000 0.425 119 A N 3.504 126.370 122.820 0.076 0.000 2.477 119 A HA 0.539 4.859 4.320 0.001 0.000 0.246 119 A C 0.851 178.322 177.584 -0.189 0.000 1.078 119 A CA 0.723 52.730 52.037 -0.051 0.000 0.770 119 A CB 0.144 19.120 19.000 -0.040 0.000 1.011 119 A HN 1.225 nan 8.150 nan 0.000 0.494 120 S N -0.465 114.865 115.700 -0.618 0.000 3.060 120 S HA -0.159 4.311 4.470 0.001 0.000 0.443 120 S C -0.270 173.690 174.600 -1.066 0.000 3.093 120 S CA 1.506 59.301 58.200 -0.674 0.000 3.225 120 S CB -0.563 62.421 63.200 -0.360 0.000 0.362 120 S HN 0.831 nan 8.310 nan 0.000 1.415 121 F N -0.952 118.925 119.950 -0.122 0.000 2.599 121 F HA 0.612 5.139 4.527 0.000 0.000 0.311 121 F C -0.133 175.605 175.800 -0.102 0.000 1.076 121 F CA -0.810 57.125 58.000 -0.109 0.000 0.937 121 F CB 1.784 40.748 39.000 -0.060 0.000 1.282 121 F HN 0.289 nan 8.300 nan 0.000 0.460 122 V N 1.121 121.109 119.914 0.125 0.000 2.417 122 V HA 0.421 4.542 4.120 0.001 0.000 0.291 122 V C -0.318 175.854 176.094 0.130 0.000 1.024 122 V CA -0.793 61.562 62.300 0.091 0.000 0.861 122 V CB 1.654 33.532 31.823 0.093 0.000 0.985 122 V HN 0.796 nan 8.190 nan 0.000 0.436 123 T N 4.483 119.095 114.554 0.097 0.000 2.814 123 T HA 0.325 4.675 4.350 0.001 0.000 0.297 123 T C 0.086 174.834 174.700 0.080 0.000 0.956 123 T CA -0.192 61.953 62.100 0.074 0.000 1.123 123 T CB 1.072 69.966 68.868 0.043 0.000 0.902 123 T HN 0.399 nan 8.240 nan 0.000 0.528 124 V N 5.652 125.617 119.914 0.085 0.000 2.455 124 V HA 0.229 4.349 4.120 0.001 0.000 0.273 124 V C 1.338 177.446 176.094 0.024 0.000 1.045 124 V CA -0.292 62.051 62.300 0.072 0.000 0.976 124 V CB 0.872 32.756 31.823 0.102 0.000 0.993 124 V HN 0.783 nan 8.190 nan 0.000 0.475 125 R N 2.818 123.324 120.500 0.009 0.000 2.307 125 R HA 0.413 4.753 4.340 0.001 0.000 0.200 125 R C 0.728 177.014 176.300 -0.023 0.000 0.893 125 R CA 0.742 56.840 56.100 -0.003 0.000 1.042 125 R CB 1.247 31.550 30.300 0.006 0.000 1.059 125 R HN 0.905 nan 8.270 nan 0.000 0.530 126 G N -0.517 108.254 108.800 -0.048 0.000 2.336 126 G HA2 0.016 3.976 3.960 0.001 0.000 0.286 126 G HA3 0.016 3.976 3.960 0.001 0.000 0.286 126 G C -1.105 173.734 174.900 -0.102 0.000 1.269 126 G CA -0.009 45.052 45.100 -0.065 0.000 0.873 126 G HN -0.009 nan 8.290 nan 0.000 0.494 127 S N -0.689 114.959 115.700 -0.085 0.000 2.835 127 S HA 0.421 4.892 4.470 0.001 0.000 0.248 127 S C 0.104 174.679 174.600 -0.041 0.000 1.070 127 S CA 0.226 58.370 58.200 -0.093 0.000 1.090 127 S CB 0.373 63.498 63.200 -0.125 0.000 0.978 127 S HN 0.785 nan 8.310 nan 0.000 0.510 128 T N 2.827 117.368 114.554 -0.022 0.000 2.867 128 T HA 0.126 4.477 4.350 0.001 0.000 0.297 128 T C 0.050 174.761 174.700 0.018 0.000 0.989 128 T CA 0.209 62.309 62.100 -0.000 0.000 1.159 128 T CB 0.577 69.449 68.868 0.007 0.000 0.928 128 T HN 0.582 nan 8.240 nan 0.000 0.538 129 E N 1.695 121.912 120.200 0.028 0.000 2.316 129 E HA 0.430 4.780 4.350 0.001 0.000 0.275 129 E C 0.002 176.641 176.600 0.064 0.000 1.029 129 E CA -0.702 55.732 56.400 0.057 0.000 0.871 129 E CB 0.504 30.235 29.700 0.052 0.000 1.022 129 E HN 0.745 nan 8.360 nan 0.000 0.418 130 A N 3.316 126.191 122.820 0.092 0.000 2.304 130 A HA 0.621 4.942 4.320 0.001 0.000 0.271 130 A C -0.148 177.485 177.584 0.082 0.000 1.091 130 A CA 0.015 52.104 52.037 0.087 0.000 0.812 130 A CB 0.982 20.046 19.000 0.108 0.000 1.056 130 A HN 0.747 nan 8.150 nan 0.000 0.489 131 A N 0.475 123.333 122.820 0.063 0.000 2.252 131 A HA 0.588 4.908 4.320 0.001 0.000 0.305 131 A C 0.182 177.797 177.584 0.052 0.000 1.097 131 A CA -0.478 51.587 52.037 0.047 0.000 0.849 131 A CB 0.131 19.151 19.000 0.035 0.000 1.142 131 A HN 1.095 nan 8.150 nan 0.000 0.499 132 V N 0.715 120.649 119.914 0.035 0.000 2.694 132 V HA 0.377 4.498 4.120 0.001 0.000 0.306 132 V C 1.604 177.723 176.094 0.041 0.000 1.054 132 V CA 2.103 64.423 62.300 0.034 0.000 1.161 132 V CB 0.250 32.081 31.823 0.013 0.000 0.916 132 V HN 1.946 nan 8.190 nan 0.000 0.490 133 G N 3.433 112.265 108.800 0.052 0.000 2.234 133 G HA2 -0.115 3.845 3.960 0.001 0.000 0.235 133 G HA3 -0.115 3.845 3.960 0.001 0.000 0.235 133 G C 0.457 175.395 174.900 0.063 0.000 0.997 133 G CA 0.173 45.303 45.100 0.052 0.000 0.623 133 G HN 1.524 nan 8.290 nan 0.000 0.514 134 A N 0.516 123.381 122.820 0.075 0.000 2.386 134 A HA 0.813 5.134 4.320 0.001 0.000 0.248 134 A C 0.943 178.586 177.584 0.098 0.000 1.082 134 A CA 1.092 53.178 52.037 0.081 0.000 0.789 134 A CB 0.454 19.506 19.000 0.087 0.000 1.025 134 A HN 2.097 nan 8.150 nan 0.000 0.490 135 A N 0.713 123.583 122.820 0.083 0.000 2.371 135 A HA 0.581 4.902 4.320 0.001 0.000 0.257 135 A C -0.052 177.589 177.584 0.096 0.000 1.089 135 A CA -0.128 51.957 52.037 0.081 0.000 0.794 135 A CB 0.506 19.541 19.000 0.058 0.000 1.029 135 A HN 1.980 nan 8.150 nan 0.000 0.488 136 V N 1.439 121.410 119.914 0.095 0.000 3.178 136 V HA 0.576 4.697 4.120 0.001 0.000 0.302 136 V C -0.871 175.186 176.094 -0.061 0.000 1.262 136 V CA -0.502 61.852 62.300 0.089 0.000 1.030 136 V CB 1.949 33.919 31.823 0.244 0.000 1.074 136 V HN 1.216 nan 8.190 nan 0.000 0.438 137 c N 3.521 122.008 118.600 -0.187 0.000 2.848 137 c HA 0.967 5.537 4.570 0.001 0.000 0.317 137 c C -0.392 173.269 174.090 -0.715 0.000 1.260 137 c CA -0.862 55.143 56.329 -0.540 0.000 1.656 137 c CB 1.863 43.906 42.510 -0.778 0.000 2.174 137 c HN 1.078 nan 8.230 nan 0.000 0.479 138 R N 0.293 120.200 120.500 -0.988 0.000 2.740 138 R HA 0.836 5.177 4.340 0.001 0.000 0.273 138 R C -1.175 174.744 176.300 -0.635 0.000 0.998 138 R CA -0.250 55.243 56.100 -1.012 0.000 0.900 138 R CB 1.595 30.777 30.300 -1.864 0.000 1.223 138 R HN 0.608 nan 8.270 nan 0.000 0.466 139 S N 0.171 115.660 115.700 -0.352 0.000 2.538 139 S HA 0.885 5.356 4.470 0.001 0.000 0.288 139 S C -0.947 173.581 174.600 -0.120 0.000 1.108 139 S CA -0.153 57.974 58.200 -0.121 0.000 0.971 139 S CB 1.725 64.952 63.200 0.046 0.000 1.041 139 S HN 1.006 nan 8.310 nan 0.000 0.483 140 G N 2.348 111.101 108.800 -0.078 0.000 2.646 140 G HA2 0.430 4.391 3.960 0.001 0.000 0.291 140 G HA3 0.430 4.391 3.960 0.001 0.000 0.291 140 G C -0.149 174.726 174.900 -0.042 0.000 1.445 140 G CA -0.768 44.298 45.100 -0.057 0.000 0.814 140 G HN 0.721 nan 8.290 nan 0.000 0.495 141 R N -0.931 119.547 120.500 -0.038 0.000 2.285 141 R HA 0.131 4.471 4.340 0.001 0.000 0.213 141 R C 1.446 177.727 176.300 -0.032 0.000 1.068 141 R CA 2.159 58.237 56.100 -0.036 0.000 1.004 141 R CB -0.695 29.581 30.300 -0.040 0.000 0.873 141 R HN 0.356 nan 8.270 nan 0.000 0.467 142 T N -0.446 114.090 114.554 -0.030 0.000 2.980 142 T HA 0.065 4.415 4.350 0.001 0.000 0.239 142 T C 0.790 175.475 174.700 -0.025 0.000 1.011 142 T CA 1.092 63.177 62.100 -0.025 0.000 1.171 142 T CB -0.030 68.827 68.868 -0.018 0.000 0.873 142 T HN 0.563 nan 8.240 nan 0.000 0.431 157 Y N 2.470 122.698 120.300 -0.120 0.000 2.353 157 Y HA 0.677 5.227 4.550 0.001 0.000 0.340 157 Y C -0.287 175.529 175.900 -0.140 0.000 0.972 157 Y CA -0.502 57.511 58.100 -0.144 0.000 1.157 157 Y CB 1.088 39.474 38.460 -0.123 0.000 1.157 157 Y HN 0.296 nan 8.280 nan 0.000 0.495 158 Q N 5.176 124.695 119.800 -0.468 0.000 2.377 158 Q HA 0.552 4.893 4.340 0.001 0.000 0.271 158 Q C -1.081 174.631 176.000 -0.480 0.000 1.077 158 Q CA -0.589 55.006 55.803 -0.346 0.000 0.820 158 Q CB 2.384 30.976 28.738 -0.244 0.000 1.347 158 Q HN 0.728 nan 8.270 nan 0.000 0.444 159 c N -0.166 118.262 118.600 -0.287 0.000 2.913 159 c HA 1.032 5.603 4.570 0.001 0.000 0.322 159 c C 0.751 174.779 174.090 -0.103 0.000 1.292 159 c CA -0.154 56.034 56.329 -0.235 0.000 1.649 159 c CB 1.833 44.256 42.510 -0.145 0.000 2.139 159 c HN 1.055 nan 8.230 nan 0.000 0.475 160 G N 0.374 109.153 108.800 -0.035 0.000 2.393 160 G HA2 0.655 4.615 3.960 0.001 0.000 0.264 160 G HA3 0.655 4.615 3.960 0.001 0.000 0.264 160 G C -0.963 173.992 174.900 0.090 0.000 1.221 160 G CA 0.463 45.587 45.100 0.039 0.000 0.912 160 G HN 1.088 nan 8.290 nan 0.000 0.483 161 T N -1.822 112.810 114.554 0.130 0.000 2.896 161 T HA 0.714 5.064 4.350 0.001 0.000 0.297 161 T C -0.415 174.397 174.700 0.188 0.000 1.108 161 T CA -0.656 61.529 62.100 0.141 0.000 1.004 161 T CB 1.661 70.584 68.868 0.092 0.000 1.159 161 T HN 0.627 nan 8.240 nan 0.000 0.499 162 I N 2.740 123.419 120.570 0.182 0.000 2.496 162 I HA 0.221 4.392 4.170 0.001 0.000 0.285 162 I C 1.641 177.810 176.117 0.086 0.000 1.080 162 I CA -0.301 61.097 61.300 0.164 0.000 1.404 162 I CB 1.512 39.609 38.000 0.163 0.000 1.403 162 I HN 1.045 nan 8.210 nan 0.000 0.539 163 T N 1.740 116.327 114.554 0.055 0.000 2.969 163 T HA 0.570 4.920 4.350 0.001 0.000 0.250 163 T C 0.327 175.024 174.700 -0.005 0.000 1.021 163 T CA 0.029 62.146 62.100 0.028 0.000 1.003 163 T CB 0.588 69.478 68.868 0.037 0.000 1.040 163 T HN 0.689 nan 8.240 nan 0.000 0.492 164 A N 0.281 123.078 122.820 -0.038 0.000 2.583 164 A HA 0.682 5.002 4.320 0.001 0.000 0.292 164 A C -1.658 175.856 177.584 -0.116 0.000 1.045 164 A CA -1.077 50.924 52.037 -0.061 0.000 0.672 164 A CB 1.260 20.226 19.000 -0.056 0.000 1.283 164 A HN 0.162 nan 8.150 nan 0.000 0.419 165 K N 0.392 120.726 120.400 -0.109 0.000 2.400 165 K HA 0.552 4.872 4.320 0.001 0.000 0.246 165 K C 0.003 176.530 176.600 -0.123 0.000 0.995 165 K CA -0.816 55.384 56.287 -0.145 0.000 0.840 165 K CB 1.740 34.177 32.500 -0.104 0.000 1.293 165 K HN 0.908 nan 8.250 nan 0.000 0.445 166 N N 0.498 119.117 118.700 -0.135 0.000 2.758 166 N HA -0.168 4.572 4.740 0.001 0.000 0.248 166 N C -1.095 174.353 175.510 -0.104 0.000 1.076 166 N CA -0.190 52.796 53.050 -0.105 0.000 0.696 166 N CB -0.443 37.998 38.487 -0.076 0.000 0.979 166 N HN 0.148 nan 8.380 nan 0.000 0.550 167 V N 0.942 120.779 119.914 -0.129 0.000 2.644 167 V HA 0.301 4.421 4.120 0.001 0.000 0.295 167 V C 0.883 176.903 176.094 -0.123 0.000 1.053 167 V CA -0.030 62.199 62.300 -0.118 0.000 0.987 167 V CB 1.764 33.512 31.823 -0.126 0.000 1.006 167 V HN 0.121 nan 8.190 nan 0.000 0.472 168 T N 3.785 118.268 114.554 -0.118 0.000 2.795 168 T HA 0.658 5.009 4.350 0.001 0.000 0.282 168 T C -0.016 174.572 174.700 -0.187 0.000 0.980 168 T CA -0.213 61.802 62.100 -0.142 0.000 1.012 168 T CB 1.393 70.189 68.868 -0.119 0.000 0.936 168 T HN 0.942 nan 8.240 nan 0.000 0.457 169 A N 3.497 126.136 122.820 -0.303 0.000 2.318 169 A HA 0.620 4.941 4.320 0.001 0.000 0.324 169 A C 0.002 177.288 177.584 -0.497 0.000 1.170 169 A CA -0.896 50.860 52.037 -0.467 0.000 0.810 169 A CB 0.549 19.033 19.000 -0.859 0.000 1.198 169 A HN 0.730 nan 8.150 nan 0.000 0.484 170 N N 2.325 120.841 118.700 -0.308 0.000 2.949 170 N HA 0.247 4.988 4.740 0.001 0.000 0.243 170 N C -1.279 174.197 175.510 -0.056 0.000 1.113 170 N CA 0.166 53.114 53.050 -0.170 0.000 0.980 170 N CB 0.285 38.724 38.487 -0.080 0.000 1.256 170 N HN 0.551 nan 8.380 nan 0.000 0.508 171 Y N 0.774 121.074 120.300 0.000 0.000 2.298 171 Y HA 0.334 4.885 4.550 0.002 0.000 0.329 171 Y C 1.375 177.281 175.900 0.011 0.000 1.293 171 Y CA -1.376 56.739 58.100 0.025 0.000 1.388 171 Y CB 0.186 38.698 38.460 0.087 0.000 1.309 171 Y HN 0.349 nan 8.280 nan 0.000 0.544 175 G N 0.469 109.245 108.800 -0.040 0.000 2.353 175 G HA2 0.474 4.434 3.960 0.001 0.000 0.308 175 G HA3 0.474 4.434 3.960 0.001 0.000 0.308 175 G C -1.152 173.678 174.900 -0.118 0.000 1.418 175 G CA -0.448 44.598 45.100 -0.091 0.000 0.966 175 G HN 0.460 nan 8.290 nan 0.000 0.638 176 A N -0.918 121.825 122.820 -0.129 0.000 2.386 176 A HA 0.692 5.012 4.320 0.001 0.000 0.248 176 A C 0.187 177.661 177.584 -0.183 0.000 1.082 176 A CA -0.035 51.901 52.037 -0.168 0.000 0.789 176 A CB 0.893 19.818 19.000 -0.126 0.000 1.025 176 A HN 1.735 nan 8.150 nan 0.000 0.490 177 V N 3.615 123.395 119.914 -0.223 0.000 2.443 177 V HA 0.401 4.521 4.120 0.001 0.000 0.293 177 V C 0.202 176.214 176.094 -0.137 0.000 1.021 177 V CA -0.552 61.665 62.300 -0.138 0.000 0.848 177 V CB 1.246 33.051 31.823 -0.030 0.000 0.998 177 V HN 0.996 nan 8.190 nan 0.000 0.424 178 R N 2.395 122.845 120.500 -0.083 0.000 2.782 178 R HA 0.648 4.989 4.340 0.001 0.000 0.258 178 R C 1.078 177.338 176.300 -0.065 0.000 1.055 178 R CA -0.153 55.898 56.100 -0.081 0.000 1.065 178 R CB 1.426 31.687 30.300 -0.064 0.000 1.172 178 R HN 1.024 nan 8.270 nan 0.000 0.510 179 G N 0.915 109.668 108.800 -0.078 0.000 2.179 179 G HA2 -0.264 3.696 3.960 0.001 0.000 0.257 179 G HA3 -0.264 3.696 3.960 0.001 0.000 0.257 179 G C 0.079 174.909 174.900 -0.117 0.000 1.010 179 G CA 0.119 45.169 45.100 -0.083 0.000 0.736 179 G HN 0.319 nan 8.290 nan 0.000 0.513 180 L N 0.215 121.353 121.223 -0.141 0.000 2.453 180 L HA 0.481 4.821 4.340 0.001 0.000 0.261 180 L C 0.958 177.618 176.870 -0.350 0.000 1.179 180 L CA -0.220 54.488 54.840 -0.220 0.000 0.813 180 L CB 0.829 42.790 42.059 -0.162 0.000 1.110 180 L HN 0.121 nan 8.230 nan 0.000 0.466 181 T N 1.366 115.530 114.554 -0.649 0.000 2.867 181 T HA 0.275 4.626 4.350 0.001 0.000 0.282 181 T C -0.443 173.789 174.700 -0.780 0.000 1.000 181 T CA -0.466 61.153 62.100 -0.802 0.000 1.042 181 T CB 1.567 69.674 68.868 -1.268 0.000 0.973 181 T HN 0.504 nan 8.240 nan 0.000 0.465 182 Q N 1.387 120.930 119.800 -0.429 0.000 2.316 182 Q HA 0.650 4.990 4.340 0.001 0.000 0.264 182 Q C -0.579 175.372 176.000 -0.081 0.000 0.987 182 Q CA -0.762 54.904 55.803 -0.229 0.000 0.852 182 Q CB 1.342 30.011 28.738 -0.115 0.000 1.287 182 Q HN 0.863 nan 8.270 nan 0.000 0.448 183 G N 2.280 111.115 108.800 0.057 0.000 2.714 183 G HA2 0.491 4.451 3.960 0.001 0.000 0.292 183 G HA3 0.491 4.451 3.960 0.001 0.000 0.292 183 G C -1.161 173.912 174.900 0.288 0.000 1.308 183 G CA -0.780 44.491 45.100 0.284 0.000 0.964 183 G HN 0.800 nan 8.290 nan 0.000 0.484 191 c N 0.599 119.195 118.600 -0.007 0.000 2.470 191 c HA 0.815 5.385 4.570 0.001 0.000 0.350 191 c C 0.659 174.747 174.090 -0.003 0.000 1.341 191 c CA -0.884 55.459 56.329 0.024 0.000 2.440 191 c CB -0.025 42.491 42.510 0.011 0.000 2.295 191 c HN 0.894 nan 8.230 nan 0.000 0.645 192 R N 0.786 121.294 120.500 0.014 0.000 2.316 192 R HA 0.451 4.791 4.340 0.001 0.000 0.314 192 R C 1.261 177.559 176.300 -0.003 0.000 1.069 192 R CA 1.141 57.244 56.100 0.005 0.000 0.959 192 R CB 0.479 30.774 30.300 -0.008 0.000 0.987 192 R HN 1.339 nan 8.270 nan 0.000 0.446 193 G N 2.606 111.406 108.800 -0.000 0.000 2.253 193 G HA2 -0.212 3.748 3.960 0.001 0.000 0.209 193 G HA3 -0.212 3.748 3.960 0.001 0.000 0.209 193 G C 0.498 175.389 174.900 -0.014 0.000 0.997 193 G CA -0.085 45.000 45.100 -0.025 0.000 0.640 193 G HN 0.594 nan 8.290 nan 0.000 0.496 194 D N 1.293 121.703 120.400 0.017 0.000 2.347 194 D HA 0.188 4.828 4.640 0.001 0.000 0.215 194 D C 1.423 177.769 176.300 0.078 0.000 0.976 194 D CA 0.783 54.802 54.000 0.031 0.000 0.884 194 D CB 0.054 40.876 40.800 0.037 0.000 0.915 194 D HN 0.371 nan 8.370 nan 0.000 0.526 195 S N -0.702 115.056 115.700 0.097 0.000 2.558 195 S HA 0.298 4.768 4.470 0.001 0.000 0.288 195 S C 1.578 176.233 174.600 0.092 0.000 1.318 195 S CA 0.709 58.991 58.200 0.138 0.000 1.056 195 S CB 0.988 64.266 63.200 0.132 0.000 0.853 195 S HN 0.454 nan 8.310 nan 0.000 0.505 196 G N 2.157 111.041 108.800 0.140 0.000 2.234 196 G HA2 -0.209 3.752 3.960 0.001 0.000 0.260 196 G HA3 -0.209 3.752 3.960 0.001 0.000 0.260 196 G C 0.458 175.439 174.900 0.135 0.000 0.987 196 G CA 0.004 45.205 45.100 0.169 0.000 0.625 196 G HN 1.134 nan 8.290 nan 0.000 0.532 197 G N 0.245 109.105 108.800 0.100 0.000 2.606 197 G HA2 0.523 4.484 3.960 0.001 0.000 0.252 197 G HA3 0.523 4.484 3.960 0.001 0.000 0.252 197 G C 0.511 175.399 174.900 -0.021 0.000 1.206 197 G CA 0.753 45.847 45.100 -0.010 0.000 0.861 197 G HN 1.077 nan 8.290 nan 0.000 0.561 198 S N -0.613 114.949 115.700 -0.229 0.000 2.564 198 S HA 0.218 4.689 4.470 0.001 0.000 0.278 198 S C -1.131 173.451 174.600 -0.029 0.000 1.333 198 S CA 0.033 58.041 58.200 -0.319 0.000 1.048 198 S CB 0.718 63.597 63.200 -0.535 0.000 0.900 198 S HN 0.472 nan 8.310 nan 0.000 0.505 199 W N 2.147 123.425 121.300 -0.037 0.000 2.471 199 W HA 0.736 5.396 4.660 0.001 0.000 0.318 199 W C -0.246 176.259 176.519 -0.022 0.000 1.034 199 W CA -0.537 56.679 57.345 -0.213 0.000 1.224 199 W CB 0.855 29.878 29.460 -0.728 0.000 1.335 199 W HN 0.540 nan 8.180 nan 0.000 0.452 200 I N 2.705 123.362 120.570 0.144 0.000 2.913 200 I HA 0.506 4.677 4.170 0.001 0.000 0.302 200 I C 0.150 176.329 176.117 0.103 0.000 1.246 200 I CA -0.626 60.775 61.300 0.169 0.000 1.010 200 I CB 1.986 40.144 38.000 0.264 0.000 1.259 200 I HN 0.352 nan 8.210 nan 0.000 0.434 201 T N 1.245 115.858 114.554 0.099 0.000 2.874 201 T HA 0.230 4.580 4.350 0.001 0.000 0.281 201 T C 1.162 175.923 174.700 0.100 0.000 0.994 201 T CA 0.053 62.206 62.100 0.087 0.000 1.015 201 T CB 1.411 70.325 68.868 0.076 0.000 1.028 201 T HN 0.711 nan 8.240 nan 0.000 0.523 202 S N 0.516 116.274 115.700 0.096 0.000 2.447 202 S HA 0.151 4.621 4.470 0.001 0.000 0.233 202 S C 1.213 175.859 174.600 0.078 0.000 1.006 202 S CA 0.033 58.295 58.200 0.104 0.000 0.957 202 S CB -0.822 62.432 63.200 0.091 0.000 0.773 202 S HN 1.127 nan 8.310 nan 0.000 0.507 208 Q N 1.308 121.128 119.800 0.033 0.000 2.322 208 Q HA 0.623 4.964 4.340 0.001 0.000 0.256 208 Q C 0.282 176.274 176.000 -0.013 0.000 0.960 208 Q CA -0.234 55.567 55.803 -0.003 0.000 0.934 208 Q CB 1.720 30.466 28.738 0.014 0.000 1.200 208 Q HN 0.405 nan 8.270 nan 0.000 0.435 209 A N 3.233 125.978 122.820 -0.125 0.000 2.454 209 A HA 0.123 4.443 4.320 0.001 0.000 0.260 209 A C 0.793 178.298 177.584 -0.132 0.000 1.106 209 A CA -0.060 51.822 52.037 -0.259 0.000 0.780 209 A CB 0.375 18.834 19.000 -0.901 0.000 1.044 209 A HN 0.600 nan 8.150 nan 0.000 0.498 210 Q N 1.432 121.236 119.800 0.007 0.000 2.394 210 Q HA 0.306 4.647 4.340 0.001 0.000 0.218 210 Q C 0.906 176.977 176.000 0.117 0.000 0.907 210 Q CA 1.144 56.973 55.803 0.042 0.000 0.919 210 Q CB 0.761 29.453 28.738 -0.077 0.000 1.051 210 Q HN 1.174 nan 8.270 nan 0.000 0.538 211 G N 0.028 108.920 108.800 0.153 0.000 2.333 211 G HA2 0.331 4.291 3.960 0.001 0.000 0.288 211 G HA3 0.331 4.291 3.960 0.001 0.000 0.288 211 G C -1.630 173.506 174.900 0.394 0.000 1.286 211 G CA -0.246 45.045 45.100 0.317 0.000 0.865 211 G HN 0.159 nan 8.290 nan 0.000 0.506 212 V N -2.723 117.417 119.914 0.377 0.000 2.680 212 V HA 0.844 4.964 4.120 0.001 0.000 0.309 212 V C 0.390 176.708 176.094 0.375 0.000 1.052 212 V CA -0.936 61.582 62.300 0.364 0.000 0.908 212 V CB 1.647 33.654 31.823 0.308 0.000 1.001 212 V HN 1.249 nan 8.190 nan 0.000 0.431 213 M N 3.619 123.500 119.600 0.468 0.000 2.290 213 M HA 0.200 4.680 4.480 0.001 0.000 0.356 213 M C 1.046 177.567 176.300 0.369 0.000 1.448 213 M CA 1.328 56.932 55.300 0.507 0.000 0.993 213 M CB 0.804 33.693 32.600 0.482 0.000 1.934 213 M HN 1.092 nan 8.290 nan 0.000 0.461 214 S N 2.674 118.591 115.700 0.362 0.000 2.694 214 S HA 0.700 5.170 4.470 0.001 0.000 0.225 214 S C 0.458 175.259 174.600 0.335 0.000 1.012 214 S CA 0.386 58.824 58.200 0.396 0.000 0.896 214 S CB 0.037 63.478 63.200 0.403 0.000 0.838 214 S HN 0.974 nan 8.310 nan 0.000 0.604 215 G N -1.734 107.255 108.800 0.315 0.000 2.490 215 G HA2 0.520 4.480 3.960 0.001 0.000 0.308 215 G HA3 0.520 4.480 3.960 0.001 0.000 0.308 215 G C 0.054 175.101 174.900 0.245 0.000 1.286 215 G CA 0.142 45.376 45.100 0.224 0.000 0.825 215 G HN 1.053 nan 8.290 nan 0.000 0.479 216 G N -1.515 107.409 108.800 0.207 0.000 4.099 216 G HA2 0.410 4.370 3.960 0.001 0.000 0.114 216 G HA3 0.410 4.370 3.960 0.001 0.000 0.114 216 G C 1.439 176.416 174.900 0.128 0.000 1.603 216 G CA 1.135 46.336 45.100 0.169 0.000 1.010 216 G HN 1.893 nan 8.290 nan 0.000 0.324 217 G N 1.275 110.078 108.800 0.005 0.000 2.615 217 G HA2 0.263 4.224 3.960 0.001 0.000 0.213 217 G HA3 0.263 4.224 3.960 0.001 0.000 0.213 217 G C 0.521 175.427 174.900 0.010 0.000 1.135 217 G CA 1.631 46.733 45.100 0.005 0.000 0.772 217 G HN 1.072 nan 8.290 nan 0.000 0.542 218 N N -1.890 116.819 118.700 0.015 0.000 3.204 218 N HA 0.336 5.077 4.740 0.001 0.000 0.285 218 N C -0.291 175.236 175.510 0.028 0.000 1.536 218 N CA -0.685 52.378 53.050 0.021 0.000 0.832 218 N CB 0.418 38.913 38.487 0.013 0.000 1.645 218 N HN -0.076 nan 8.380 nan 0.000 0.586 219 N N -1.683 117.038 118.700 0.035 0.000 2.291 219 N HA 0.174 4.915 4.740 0.001 0.000 0.244 219 N C -1.132 174.397 175.510 0.031 0.000 1.216 219 N CA -0.458 52.615 53.050 0.040 0.000 0.879 219 N CB -0.467 38.055 38.487 0.058 0.000 1.167 219 N HN 0.493 nan 8.380 nan 0.000 0.515 220 c N 0.952 119.564 118.600 0.020 0.000 2.383 220 c HA 0.726 5.297 4.570 0.001 0.000 0.350 220 c C 1.452 175.548 174.090 0.011 0.000 1.173 220 c CA -0.226 56.110 56.329 0.011 0.000 1.645 220 c CB -1.146 41.365 42.510 0.002 0.000 2.221 220 c HN 0.654 nan 8.230 nan 0.000 0.528 221 A N 2.489 125.327 122.820 0.029 0.000 1.933 221 A HA 0.095 4.415 4.320 0.001 0.000 0.198 221 A C 2.057 179.665 177.584 0.041 0.000 1.617 221 A CA 0.675 52.735 52.037 0.038 0.000 1.039 221 A CB -0.731 18.290 19.000 0.036 0.000 1.066 221 A HN 0.751 nan 8.150 nan 0.000 0.484 222 S N 0.234 115.953 115.700 0.033 0.000 2.440 222 S HA -0.205 4.266 4.470 0.001 0.000 0.238 222 S C 1.460 176.079 174.600 0.031 0.000 1.010 222 S CA 1.620 59.838 58.200 0.030 0.000 0.972 222 S CB -0.364 62.850 63.200 0.024 0.000 0.774 222 S HN 0.619 nan 8.310 nan 0.000 0.501 223 Q N 0.036 119.855 119.800 0.032 0.000 2.282 223 Q HA 0.271 4.612 4.340 0.001 0.000 0.206 223 Q C 0.036 176.060 176.000 0.040 0.000 0.878 223 Q CA -0.219 55.603 55.803 0.032 0.000 0.944 223 Q CB 0.483 29.237 28.738 0.027 0.000 1.100 223 Q HN 0.495 nan 8.270 nan 0.000 0.509 224 R N 0.551 121.081 120.500 0.051 0.000 2.441 224 R HA 0.329 4.669 4.340 0.001 0.000 0.284 224 R C -0.331 176.015 176.300 0.077 0.000 1.070 224 R CA -0.012 56.129 56.100 0.068 0.000 1.047 224 R CB 1.327 31.677 30.300 0.082 0.000 1.016 224 R HN -0.143 nan 8.270 nan 0.000 0.477 225 S N 1.115 116.866 115.700 0.085 0.000 2.774 225 S HA 0.296 4.767 4.470 0.001 0.000 0.297 225 S C -1.146 173.529 174.600 0.125 0.000 1.143 225 S CA -0.542 57.707 58.200 0.082 0.000 1.090 225 S CB 0.962 64.195 63.200 0.055 0.000 1.019 225 S HN 0.491 nan 8.310 nan 0.000 0.482 226 S N 5.240 121.043 115.700 0.171 0.000 2.530 226 S HA 0.582 5.053 4.470 0.001 0.000 0.322 226 S C -0.702 173.994 174.600 0.159 0.000 1.085 226 S CA -0.608 57.755 58.200 0.271 0.000 1.096 226 S CB 0.594 64.080 63.200 0.476 0.000 0.988 226 S HN 0.718 nan 8.310 nan 0.000 0.466 227 L N 4.618 125.913 121.223 0.121 0.000 2.329 227 L HA 0.740 5.081 4.340 0.001 0.000 0.279 227 L C -0.668 176.190 176.870 -0.020 0.000 1.014 227 L CA -0.959 53.854 54.840 -0.045 0.000 0.814 227 L CB 0.964 43.032 42.059 0.014 0.000 1.257 227 L HN 0.643 nan 8.230 nan 0.000 0.424 228 F N -0.519 119.210 119.950 -0.370 0.000 2.563 228 F HA 0.707 5.234 4.527 0.001 0.000 0.316 228 F C -0.339 175.367 175.800 -0.157 0.000 1.076 228 F CA -1.271 56.504 58.000 -0.376 0.000 0.921 228 F CB 1.356 39.763 39.000 -0.988 0.000 1.209 228 F HN 0.381 nan 8.300 nan 0.000 0.462 229 E N 2.469 122.806 120.200 0.229 0.000 2.259 229 E HA 0.306 4.656 4.350 0.001 0.000 0.281 229 E C -0.554 176.217 176.600 0.285 0.000 1.027 229 E CA -0.367 56.144 56.400 0.185 0.000 0.838 229 E CB 0.715 30.554 29.700 0.231 0.000 1.066 229 E HN 0.659 nan 8.360 nan 0.000 0.401 230 R N 3.690 124.292 120.500 0.169 0.000 2.538 230 R HA -0.018 4.322 4.340 0.001 0.000 0.282 230 R C 0.933 177.348 176.300 0.191 0.000 1.009 230 R CA -0.237 55.985 56.100 0.205 0.000 1.063 230 R CB 0.311 30.664 30.300 0.088 0.000 0.945 230 R HN 0.621 nan 8.270 nan 0.000 0.414 231 L N 3.758 125.093 121.223 0.187 0.000 2.109 231 L HA -0.166 4.174 4.340 0.001 0.000 0.207 231 L C 1.895 178.807 176.870 0.070 0.000 1.086 231 L CA 1.755 56.674 54.840 0.132 0.000 0.760 231 L CB -0.354 41.739 42.059 0.056 0.000 0.910 231 L HN 0.629 nan 8.230 nan 0.000 0.437 232 Q N 0.237 120.063 119.800 0.043 0.000 2.047 232 Q HA -0.218 4.122 4.340 0.001 0.000 0.211 232 Q C -0.450 175.552 176.000 0.002 0.000 1.005 232 Q CA 2.835 58.645 55.803 0.012 0.000 0.866 232 Q CB -1.501 27.241 28.738 0.006 0.000 0.938 232 Q HN 0.475 nan 8.270 nan 0.000 0.414 233 P HA -0.147 nan 4.420 nan 0.000 0.220 233 P C 0.575 177.850 177.300 -0.041 0.000 1.148 233 P CA 1.219 64.307 63.100 -0.020 0.000 0.803 233 P CB -0.186 31.509 31.700 -0.009 0.000 0.782 234 I N 1.377 121.960 120.570 0.020 0.000 3.518 234 I HA -0.115 4.056 4.170 0.001 0.000 0.305 234 I C 1.899 178.031 176.117 0.024 0.000 1.204 234 I CA 0.530 61.864 61.300 0.056 0.000 1.211 234 I CB -1.265 36.860 38.000 0.208 0.000 1.018 234 I HN 0.020 nan 8.210 nan 0.000 0.500 235 S N 0.628 116.286 115.700 -0.069 0.000 2.793 235 S HA -0.498 3.973 4.470 0.001 0.000 0.357 235 S C 1.836 176.363 174.600 -0.122 0.000 1.447 235 S CA 2.425 60.578 58.200 -0.079 0.000 1.077 235 S CB -0.860 62.304 63.200 -0.060 0.000 1.075 235 S HN 0.754 nan 8.310 nan 0.000 0.454 236 Q N 0.158 119.837 119.800 -0.202 0.000 2.112 236 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 236 Q C 1.288 177.062 176.000 -0.377 0.000 0.987 236 Q CA 2.046 57.635 55.803 -0.357 0.000 0.858 236 Q CB -0.174 28.227 28.738 -0.561 0.000 0.905 236 Q HN 0.905 nan 8.270 nan 0.000 0.420 237 Y N -1.207 119.057 120.300 -0.061 0.000 2.485 237 Y HA 0.353 4.904 4.550 0.002 0.000 0.260 237 Y C 1.090 176.859 175.900 -0.218 0.000 1.173 237 Y CA 0.121 58.138 58.100 -0.139 0.000 1.252 237 Y CB 0.698 38.993 38.460 -0.276 0.000 1.123 237 Y HN 0.246 nan 8.280 nan 0.000 0.524 238 G N 1.140 109.904 108.800 -0.060 0.000 2.246 238 G HA2 -0.279 3.681 3.960 0.001 0.000 0.273 238 G HA3 -0.279 3.681 3.960 0.001 0.000 0.273 238 G C -0.225 174.587 174.900 -0.147 0.000 1.055 238 G CA 0.095 45.144 45.100 -0.085 0.000 0.851 238 G HN 0.306 nan 8.290 nan 0.000 0.500 239 L N -0.144 120.978 121.223 -0.168 0.000 2.360 239 L HA 0.730 5.070 4.340 0.001 0.000 0.271 239 L C 0.543 177.341 176.870 -0.121 0.000 1.057 239 L CA -0.814 53.900 54.840 -0.210 0.000 0.803 239 L CB 1.931 43.840 42.059 -0.250 0.000 1.207 239 L HN 0.131 nan 8.230 nan 0.000 0.445 240 S N 1.620 117.256 115.700 -0.106 0.000 2.482 240 S HA 0.488 4.958 4.470 0.001 0.000 0.303 240 S C -0.639 173.932 174.600 -0.048 0.000 1.091 240 S CA -0.558 57.602 58.200 -0.067 0.000 1.057 240 S CB 1.852 65.019 63.200 -0.055 0.000 1.031 240 S HN 0.318 nan 8.310 nan 0.000 0.485 241 L N 3.806 125.002 121.223 -0.045 0.000 2.416 241 L HA 0.333 4.674 4.340 0.001 0.000 0.272 241 L C -0.517 176.347 176.870 -0.011 0.000 1.161 241 L CA 0.220 55.041 54.840 -0.031 0.000 0.845 241 L CB 0.577 42.588 42.059 -0.081 0.000 1.119 241 L HN 0.446 nan 8.230 nan 0.000 0.464 242 V N 4.597 124.523 119.914 0.022 0.000 2.488 242 V HA 0.393 4.513 4.120 0.001 0.000 0.277 242 V C 0.520 176.624 176.094 0.017 0.000 1.046 242 V CA 0.055 62.368 62.300 0.020 0.000 0.986 242 V CB 0.727 32.574 31.823 0.040 0.000 0.989 242 V HN 1.000 nan 8.190 nan 0.000 0.475 243 T N 2.200 116.755 114.554 0.002 0.000 2.930 243 T HA 0.913 5.264 4.350 0.001 0.000 0.290 243 T C -0.090 174.609 174.700 -0.001 0.000 1.052 243 T CA -0.253 61.847 62.100 0.000 0.000 1.017 243 T CB 2.230 71.091 68.868 -0.012 0.000 1.137 243 T HN 0.906 nan 8.240 nan 0.000 0.511 244 G N 0.000 108.800 108.800 -0.000 0.000 5.446 244 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 244 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 244 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925