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 7lpr_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 XXGQAQGVAS 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 0.000 175.493 175.510 -0.028 0.000 1.280 15 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 15 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 16 I N 2.232 122.785 120.570 -0.029 0.000 2.322 16 I HA 0.383 4.553 4.170 0.001 0.000 0.292 16 I C 0.051 176.133 176.117 -0.060 0.000 1.060 16 I CA -0.503 60.762 61.300 -0.058 0.000 1.309 16 I CB 0.303 38.296 38.000 -0.013 0.000 1.415 16 I HN 0.148 nan 8.210 nan 0.000 0.492 17 V N 4.911 124.779 119.914 -0.077 0.000 2.735 17 V HA 0.575 4.695 4.120 0.001 0.000 0.310 17 V C 0.735 176.779 176.094 -0.083 0.000 1.061 17 V CA -0.926 61.354 62.300 -0.032 0.000 0.913 17 V CB 2.089 33.941 31.823 0.049 0.000 1.005 17 V HN 0.892 nan 8.190 nan 0.000 0.428 18 G N 2.009 110.767 108.800 -0.071 0.000 2.353 18 G HA2 0.493 4.454 3.960 0.001 0.000 0.239 18 G HA3 0.493 4.454 3.960 0.001 0.000 0.239 18 G C 0.477 175.303 174.900 -0.122 0.000 1.295 18 G CA 0.944 45.935 45.100 -0.181 0.000 0.884 18 G HN 1.759 nan 8.290 nan 0.000 0.537 30 E N 2.052 122.250 120.200 -0.004 0.000 2.349 30 E HA 0.532 4.882 4.350 0.001 0.000 0.265 30 E C -1.828 174.826 176.600 0.091 0.000 1.064 30 E CA -0.410 55.992 56.400 0.003 0.000 0.886 30 E CB 1.250 30.939 29.700 -0.019 0.000 1.036 30 E HN 0.561 nan 8.360 nan 0.000 0.413 31 Y N -0.237 120.046 120.300 -0.028 0.000 2.597 31 Y HA 0.539 5.089 4.550 -0.000 0.000 0.340 31 Y C -1.170 174.762 175.900 0.053 0.000 1.097 31 Y CA -1.063 57.046 58.100 0.015 0.000 1.037 31 Y CB 0.938 39.419 38.460 0.034 0.000 1.305 31 Y HN 0.414 nan 8.280 nan 0.000 0.463 32 S N 1.662 117.416 115.700 0.091 0.000 2.648 32 S HA 0.851 5.321 4.470 0.001 0.000 0.305 32 S C -1.273 173.406 174.600 0.131 0.000 1.094 32 S CA -0.703 57.485 58.200 -0.020 0.000 0.983 32 S CB 1.896 65.103 63.200 0.012 0.000 1.101 32 S HN 0.582 nan 8.310 nan 0.000 0.514 33 I N 1.868 122.462 120.570 0.040 0.000 2.418 33 I HA 0.437 4.607 4.170 0.001 0.000 0.287 33 I C -0.321 175.808 176.117 0.020 0.000 1.008 33 I CA -0.300 61.057 61.300 0.096 0.000 1.104 33 I CB 1.051 39.053 38.000 0.004 0.000 1.264 33 I HN 0.694 nan 8.210 nan 0.000 0.438 34 N N 4.696 123.418 118.700 0.036 0.000 2.716 34 N HA -0.246 4.494 4.740 0.001 0.000 0.250 34 N C -0.046 175.467 175.510 0.004 0.000 1.033 34 N CA 0.765 53.820 53.050 0.009 0.000 0.727 34 N CB -1.151 37.321 38.487 -0.024 0.000 0.950 34 N HN 0.803 nan 8.380 nan 0.000 0.541 40 S N 0.444 116.107 115.700 -0.062 0.000 2.603 40 S HA 0.674 5.145 4.470 0.001 0.000 0.268 40 S C -0.358 174.167 174.600 -0.125 0.000 1.317 40 S CA 0.005 58.154 58.200 -0.086 0.000 1.012 40 S CB 0.629 63.768 63.200 -0.101 0.000 0.926 40 S HN 0.420 nan 8.310 nan 0.000 0.539 41 L N 1.067 122.201 121.223 -0.149 0.000 2.342 41 L HA 0.661 5.001 4.340 0.001 0.000 0.271 41 L C -0.563 176.131 176.870 -0.293 0.000 1.008 41 L CA -0.609 54.098 54.840 -0.220 0.000 0.818 41 L CB 1.741 43.717 42.059 -0.137 0.000 1.296 41 L HN 0.666 nan 8.230 nan 0.000 0.427 42 c N -0.261 118.035 118.600 -0.507 0.000 3.335 42 c HA 0.654 5.225 4.570 0.001 0.000 0.356 42 c C -0.290 173.618 174.090 -0.304 0.000 1.570 42 c CA -0.497 55.587 56.329 -0.408 0.000 1.271 42 c CB 2.606 44.897 42.510 -0.366 0.000 1.873 42 c HN 0.814 nan 8.230 nan 0.000 0.439 43 S N 0.149 115.838 115.700 -0.018 0.000 2.532 43 S HA 0.619 5.090 4.470 0.001 0.000 0.301 43 S C -0.742 173.984 174.600 0.210 0.000 1.083 43 S CA -0.454 57.794 58.200 0.080 0.000 1.025 43 S CB 1.539 64.743 63.200 0.006 0.000 1.056 43 S HN 0.500 nan 8.310 nan 0.000 0.494 44 V N 2.938 122.842 119.914 -0.018 0.000 2.637 44 V HA 0.299 4.419 4.120 0.001 0.000 0.296 44 V C 1.408 177.351 176.094 -0.252 0.000 1.046 44 V CA 0.465 62.544 62.300 -0.368 0.000 1.066 44 V CB 0.856 32.261 31.823 -0.696 0.000 0.968 44 V HN 1.111 nan 8.190 nan 0.000 0.483 45 G N 3.836 112.521 108.800 -0.192 0.000 2.670 45 G HA2 0.173 4.134 3.960 0.001 0.000 0.219 45 G HA3 0.173 4.134 3.960 0.001 0.000 0.219 45 G C -0.245 174.142 174.900 -0.856 0.000 1.342 45 G CA 0.312 45.157 45.100 -0.425 0.000 0.902 45 G HN 0.473 nan 8.290 nan 0.000 0.553 46 F N -0.273 119.747 119.950 0.117 0.000 2.591 46 F HA 0.572 5.100 4.527 0.001 0.000 0.309 46 F C 0.285 176.159 175.800 0.124 0.000 1.098 46 F CA -0.913 57.142 58.000 0.093 0.000 0.937 46 F CB 2.027 41.079 39.000 0.087 0.000 1.250 46 F HN 0.017 nan 8.300 nan 0.000 0.447 47 S N 0.651 116.510 115.700 0.265 0.000 2.596 47 S HA 0.330 4.800 4.470 0.001 0.000 0.260 47 S C 1.275 175.981 174.600 0.177 0.000 1.336 47 S CA 0.075 58.393 58.200 0.197 0.000 0.993 47 S CB 1.028 64.302 63.200 0.123 0.000 0.923 47 S HN 0.824 nan 8.310 nan 0.000 0.567 48 A N 1.208 124.031 122.820 0.006 0.000 2.245 48 A HA -0.030 4.291 4.320 0.001 0.000 0.217 48 A C 1.007 178.607 177.584 0.026 0.000 1.171 48 A CA 1.057 53.101 52.037 0.013 0.000 0.688 48 A CB -0.923 18.085 19.000 0.014 0.000 0.781 48 A HN 0.662 nan 8.150 nan 0.000 0.479 49 T N 1.052 115.630 114.554 0.040 0.000 2.856 49 T HA 0.370 4.720 4.350 0.001 0.000 0.292 49 T C 0.039 174.787 174.700 0.081 0.000 0.980 49 T CA -0.238 61.910 62.100 0.079 0.000 1.091 49 T CB 1.149 70.114 68.868 0.161 0.000 0.936 49 T HN 0.340 nan 8.240 nan 0.000 0.503 50 K N 1.243 121.697 120.400 0.091 0.000 2.118 50 K HA 0.687 5.007 4.320 0.001 0.000 0.267 50 K C 0.354 177.047 176.600 0.154 0.000 0.991 50 K CA -0.645 55.697 56.287 0.092 0.000 0.916 50 K CB 1.527 34.066 32.500 0.065 0.000 1.041 50 K HN 0.807 nan 8.250 nan 0.000 0.455 51 G N 1.232 110.131 108.800 0.166 0.000 2.606 51 G HA2 0.607 4.567 3.960 0.001 0.000 0.300 51 G HA3 0.607 4.567 3.960 0.001 0.000 0.300 51 G C -1.886 173.140 174.900 0.210 0.000 1.360 51 G CA -0.840 44.375 45.100 0.192 0.000 0.783 51 G HN 0.484 nan 8.290 nan 0.000 0.484 52 F N -0.541 119.453 119.950 0.073 0.000 2.601 52 F HA 0.789 5.316 4.527 -0.000 0.000 0.309 52 F C -0.290 175.543 175.800 0.055 0.000 1.089 52 F CA -1.620 56.392 58.000 0.020 0.000 0.940 52 F CB 1.356 40.304 39.000 -0.086 0.000 1.273 52 F HN 0.624 nan 8.300 nan 0.000 0.450 53 V N -0.094 120.044 119.914 0.373 0.000 2.743 53 V HA 0.930 5.050 4.120 0.001 0.000 0.301 53 V C -0.229 176.069 176.094 0.341 0.000 1.057 53 V CA 0.084 62.569 62.300 0.309 0.000 1.006 53 V CB 1.014 33.039 31.823 0.338 0.000 1.024 53 V HN 1.252 nan 8.190 nan 0.000 0.473 54 T N 0.909 115.623 114.554 0.268 0.000 2.653 54 T HA 0.678 5.028 4.350 0.001 0.000 0.306 54 T C -0.728 174.119 174.700 0.245 0.000 1.426 54 T CA 0.047 62.314 62.100 0.279 0.000 1.008 54 T CB 1.330 70.419 68.868 0.368 0.000 1.692 54 T HN 1.623 nan 8.240 nan 0.000 0.483 55 A N 0.211 123.146 122.820 0.191 0.000 2.354 55 A HA 0.605 4.925 4.320 0.001 0.000 0.269 55 A C 1.519 179.143 177.584 0.066 0.000 1.109 55 A CA 0.378 52.465 52.037 0.084 0.000 0.800 55 A CB 0.150 19.077 19.000 -0.122 0.000 1.045 55 A HN 1.086 nan 8.150 nan 0.000 0.489 56 G N 0.772 109.655 108.800 0.138 0.000 2.422 56 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 56 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 56 G C 1.242 176.103 174.900 -0.066 0.000 1.146 56 G CA 1.254 46.462 45.100 0.181 0.000 0.769 56 G HN 1.041 nan 8.290 nan 0.000 0.547 57 H N -0.573 118.237 119.070 -0.433 0.000 2.545 57 H HA 0.010 4.567 4.556 0.001 0.000 0.282 57 H C 2.124 177.227 175.328 -0.376 0.000 1.020 57 H CA 1.035 56.546 56.048 -0.894 0.000 1.243 57 H CB -0.923 27.855 29.762 -1.640 0.000 1.377 57 H HN 0.296 nan 8.280 nan 0.000 0.581 58 c N 1.151 119.447 118.600 -0.507 0.000 2.422 58 c HA 0.229 4.799 4.570 0.001 0.000 0.279 58 c C 1.733 175.620 174.090 -0.338 0.000 1.305 58 c CA 0.815 56.984 56.329 -0.268 0.000 1.757 58 c CB -0.837 41.706 42.510 0.056 0.000 1.962 58 c HN 0.846 nan 8.230 nan 0.000 0.499 63 V N 2.310 122.204 119.914 -0.032 0.000 2.814 63 V HA 0.179 4.299 4.120 0.001 0.000 0.307 63 V C 0.438 176.524 176.094 -0.013 0.000 1.089 63 V CA 0.793 63.095 62.300 0.004 0.000 1.212 63 V CB -0.909 30.912 31.823 -0.003 0.000 0.912 63 V HN 1.173 nan 8.190 nan 0.000 0.497 64 N N 1.813 120.512 118.700 -0.002 0.000 2.454 64 N HA -0.129 4.611 4.740 0.001 0.000 0.280 64 N C -0.707 174.808 175.510 0.008 0.000 1.515 64 N CA 0.597 53.641 53.050 -0.011 0.000 0.892 64 N CB -0.618 37.853 38.487 -0.025 0.000 0.892 64 N HN 0.782 nan 8.380 nan 0.000 0.475 65 T N 0.509 115.117 114.554 0.091 0.000 2.879 65 T HA 0.764 5.115 4.350 0.001 0.000 0.290 65 T C -0.202 174.611 174.700 0.188 0.000 0.993 65 T CA -0.367 61.799 62.100 0.110 0.000 0.975 65 T CB 1.741 70.644 68.868 0.059 0.000 0.981 65 T HN 0.647 nan 8.240 nan 0.000 0.439 66 A N 3.804 126.743 122.820 0.199 0.000 2.305 66 A HA 0.875 5.196 4.320 0.001 0.000 0.322 66 A C 0.107 177.818 177.584 0.212 0.000 1.187 66 A CA -0.683 51.535 52.037 0.301 0.000 0.825 66 A CB 0.832 19.946 19.000 0.190 0.000 1.164 66 A HN 0.820 nan 8.150 nan 0.000 0.498 81 G N 4.058 112.886 108.800 0.046 0.000 2.393 81 G HA2 0.042 4.002 3.960 0.001 0.000 0.299 81 G HA3 0.042 4.002 3.960 0.001 0.000 0.299 81 G C 1.081 175.998 174.900 0.028 0.000 0.990 81 G CA 0.947 46.065 45.100 0.030 0.000 1.118 81 G HN 2.041 nan 8.290 nan 0.000 0.513 82 G N -2.130 106.690 108.800 0.034 0.000 2.189 82 G HA2 0.151 4.112 3.960 0.001 0.000 0.267 82 G HA3 0.151 4.112 3.960 0.001 0.000 0.267 82 G C 0.669 175.589 174.900 0.033 0.000 0.975 82 G CA 1.359 46.477 45.100 0.030 0.000 0.644 82 G HN 2.387 nan 8.290 nan 0.000 0.537 83 A N -0.238 122.605 122.820 0.038 0.000 2.337 83 A HA 0.793 5.114 4.320 0.001 0.000 0.329 83 A C 0.330 177.942 177.584 0.047 0.000 1.146 83 A CA -0.162 51.896 52.037 0.036 0.000 0.800 83 A CB 1.804 20.821 19.000 0.030 0.000 1.220 83 A HN 1.103 nan 8.150 nan 0.000 0.472 84 V N 3.022 122.960 119.914 0.039 0.000 2.529 84 V HA 0.135 4.256 4.120 0.001 0.000 0.292 84 V C 1.351 177.468 176.094 0.038 0.000 1.028 84 V CA 1.018 63.344 62.300 0.043 0.000 1.074 84 V CB 0.894 32.734 31.823 0.028 0.000 0.958 84 V HN 1.063 nan 8.190 nan 0.000 0.481 85 V N 1.876 121.819 119.914 0.048 0.000 3.612 85 V HA 0.810 4.931 4.120 0.001 0.000 0.268 85 V C 0.657 176.751 176.094 0.001 0.000 1.365 85 V CA 0.882 63.205 62.300 0.039 0.000 1.044 85 V CB 0.152 32.021 31.823 0.076 0.000 0.820 85 V HN 1.079 nan 8.190 nan 0.000 0.444 86 G N 0.309 109.093 108.800 -0.028 0.000 2.325 86 G HA2 0.528 4.488 3.960 0.001 0.000 0.295 86 G HA3 0.528 4.488 3.960 0.001 0.000 0.295 86 G C -0.762 174.067 174.900 -0.119 0.000 1.274 86 G CA 0.292 45.327 45.100 -0.107 0.000 0.857 86 G HN 0.915 nan 8.290 nan 0.000 0.499 87 T N -2.340 112.090 114.554 -0.206 0.000 2.883 87 T HA 0.667 5.018 4.350 0.001 0.000 0.296 87 T C -0.919 173.599 174.700 -0.303 0.000 1.117 87 T CA -0.725 61.297 62.100 -0.130 0.000 1.006 87 T CB 1.789 70.611 68.868 -0.076 0.000 1.191 87 T HN 0.541 nan 8.240 nan 0.000 0.508 88 F N 1.473 121.241 119.950 -0.304 0.000 2.571 88 F HA 0.458 4.985 4.527 -0.000 0.000 0.384 88 F C 1.492 177.000 175.800 -0.488 0.000 1.058 88 F CA 0.012 57.785 58.000 -0.378 0.000 1.200 88 F CB 0.577 39.445 39.000 -0.220 0.000 1.077 88 F HN 0.910 nan 8.300 nan 0.000 0.558 89 A N 3.261 125.626 122.820 -0.757 0.000 2.115 89 A HA 0.692 5.013 4.320 0.001 0.000 0.211 89 A C 0.695 177.969 177.584 -0.518 0.000 1.169 89 A CA 0.827 52.401 52.037 -0.772 0.000 0.787 89 A CB -0.019 18.044 19.000 -1.561 0.000 0.858 89 A HN 0.826 nan 8.150 nan 0.000 0.474 90 A N -0.899 121.615 122.820 -0.509 0.000 2.586 90 A HA 0.718 5.039 4.320 0.001 0.000 0.291 90 A C -0.815 176.738 177.584 -0.053 0.000 1.062 90 A CA -0.341 51.573 52.037 -0.205 0.000 0.666 90 A CB 0.894 19.739 19.000 -0.258 0.000 1.281 90 A HN 0.977 nan 8.150 nan 0.000 0.421 100 G N 0.393 109.100 108.800 -0.155 0.000 4.365 100 G HA2 -0.194 3.767 3.960 0.001 0.000 0.214 100 G HA3 -0.194 3.767 3.960 0.001 0.000 0.214 100 G C 0.144 175.046 174.900 0.003 0.000 1.450 100 G CA 0.568 45.634 45.100 -0.057 0.000 0.937 100 G HN 0.892 nan 8.290 nan 0.000 0.625 101 N N 0.890 119.632 118.700 0.071 0.000 2.890 101 N HA 0.596 5.336 4.740 0.001 0.000 0.317 101 N C -1.682 174.011 175.510 0.305 0.000 1.355 101 N CA -0.296 52.843 53.050 0.148 0.000 0.803 101 N CB 1.605 40.176 38.487 0.141 0.000 1.465 101 N HN 0.293 nan 8.380 nan 0.000 0.591 102 D N 0.366 120.980 120.400 0.356 0.000 2.429 102 D HA 0.219 4.860 4.640 0.001 0.000 0.255 102 D C -1.073 175.440 176.300 0.355 0.000 1.257 102 D CA -0.329 53.970 54.000 0.497 0.000 0.890 102 D CB 0.446 41.592 40.800 0.576 0.000 1.267 102 D HN 0.545 nan 8.370 nan 0.000 0.521 103 R N 0.631 121.339 120.500 0.347 0.000 2.739 103 R HA 0.960 5.301 4.340 0.001 0.000 0.271 103 R C -1.561 174.960 176.300 0.368 0.000 1.010 103 R CA -1.167 55.137 56.100 0.340 0.000 0.897 103 R CB 1.603 32.110 30.300 0.344 0.000 1.236 103 R HN 0.096 nan 8.270 nan 0.000 0.466 104 A N 1.335 124.363 122.820 0.348 0.000 2.586 104 A HA 0.643 4.963 4.320 0.001 0.000 0.291 104 A C -2.217 175.458 177.584 0.152 0.000 1.062 104 A CA -0.776 51.407 52.037 0.242 0.000 0.666 104 A CB 1.595 20.766 19.000 0.285 0.000 1.281 104 A HN 0.830 nan 8.150 nan 0.000 0.421 105 W N 0.934 122.040 121.300 -0.324 0.000 3.022 105 W HA 0.692 5.353 4.660 0.002 0.000 0.335 105 W C -2.341 173.768 176.519 -0.684 0.000 1.133 105 W CA -1.043 56.035 57.345 -0.445 0.000 1.219 105 W CB 0.909 30.172 29.460 -0.328 0.000 1.409 105 W HN 0.554 nan 8.180 nan 0.000 0.507 106 V N 3.804 123.133 119.914 -0.976 0.000 2.417 106 V HA 0.285 4.405 4.120 0.001 0.000 0.291 106 V C 0.320 175.871 176.094 -0.905 0.000 1.024 106 V CA -0.564 60.980 62.300 -1.261 0.000 0.861 106 V CB 1.476 32.200 31.823 -1.832 0.000 0.985 106 V HN 0.537 nan 8.190 nan 0.000 0.436 107 S N 6.282 121.465 115.700 -0.862 0.000 2.499 107 S HA 0.762 5.232 4.470 0.001 0.000 0.279 107 S C -0.487 173.953 174.600 -0.268 0.000 1.219 107 S CA -0.688 57.240 58.200 -0.453 0.000 1.062 107 S CB 1.066 64.028 63.200 -0.395 0.000 0.978 107 S HN 0.472 nan 8.310 nan 0.000 0.489 108 L N 2.231 123.390 121.223 -0.108 0.000 2.358 108 L HA 0.538 4.879 4.340 0.001 0.000 0.268 108 L C 1.166 178.020 176.870 -0.028 0.000 1.032 108 L CA -0.961 53.840 54.840 -0.066 0.000 0.805 108 L CB 1.282 43.343 42.059 0.005 0.000 1.253 108 L HN 0.857 nan 8.230 nan 0.000 0.452 109 T N -2.757 111.786 114.554 -0.018 0.000 2.813 109 T HA 0.057 4.407 4.350 0.001 0.000 0.297 109 T C 1.091 175.795 174.700 0.008 0.000 1.036 109 T CA -0.495 61.602 62.100 -0.006 0.000 1.044 109 T CB 1.165 70.030 68.868 -0.005 0.000 0.993 109 T HN 0.516 nan 8.240 nan 0.000 0.535 110 S N 0.888 116.594 115.700 0.009 0.000 2.419 110 S HA -0.050 4.421 4.470 0.001 0.000 0.235 110 S C 2.254 176.860 174.600 0.011 0.000 1.019 110 S CA 0.977 59.184 58.200 0.012 0.000 0.982 110 S CB -0.901 62.303 63.200 0.008 0.000 0.789 110 S HN 0.893 nan 8.310 nan 0.000 0.490 111 A N 0.669 123.495 122.820 0.010 0.000 2.168 111 A HA 0.054 4.374 4.320 0.001 0.000 0.215 111 A C 0.921 178.512 177.584 0.012 0.000 1.152 111 A CA 0.420 52.462 52.037 0.009 0.000 0.716 111 A CB -0.018 18.988 19.000 0.008 0.000 0.794 111 A HN 0.358 nan 8.150 nan 0.000 0.465 112 Q N 0.442 120.253 119.800 0.018 0.000 2.340 112 Q HA 0.290 4.630 4.340 0.001 0.000 0.249 112 Q C -0.741 175.271 176.000 0.019 0.000 0.957 112 Q CA 0.397 56.214 55.803 0.023 0.000 0.882 112 Q CB 0.339 29.101 28.738 0.041 0.000 1.235 112 Q HN 0.176 nan 8.270 nan 0.000 0.439 113 T N 2.856 117.417 114.554 0.012 0.000 2.770 113 T HA 0.437 4.788 4.350 0.001 0.000 0.297 113 T C 0.339 175.041 174.700 0.003 0.000 0.997 113 T CA -0.538 61.563 62.100 0.001 0.000 0.949 113 T CB 0.245 69.105 68.868 -0.014 0.000 0.941 113 T HN 0.253 nan 8.240 nan 0.000 0.457 114 L N 4.574 125.804 121.223 0.013 0.000 2.349 114 L HA 0.512 4.852 4.340 0.001 0.000 0.275 114 L C -0.204 176.665 176.870 -0.002 0.000 1.115 114 L CA -0.504 54.349 54.840 0.021 0.000 0.820 114 L CB 0.465 42.547 42.059 0.039 0.000 1.135 114 L HN 0.394 nan 8.230 nan 0.000 0.445 115 L N 5.010 126.229 121.223 -0.008 0.000 2.370 115 L HA 0.451 4.791 4.340 0.001 0.000 0.266 115 L C -2.101 174.769 176.870 -0.000 0.000 1.002 115 L CA -1.551 53.267 54.840 -0.036 0.000 0.818 115 L CB 2.670 44.673 42.059 -0.093 0.000 1.325 115 L HN 0.392 nan 8.230 nan 0.000 0.418 116 P HA 0.222 nan 4.420 nan 0.000 0.220 116 P C -0.711 176.615 177.300 0.043 0.000 1.778 116 P CA -0.039 63.081 63.100 0.033 0.000 0.912 116 P CB 0.070 31.775 31.700 0.009 0.000 1.861 117 R N -0.631 119.900 120.500 0.052 0.000 2.774 117 R HA 0.681 5.022 4.340 0.001 0.000 0.272 117 R C -1.144 175.242 176.300 0.142 0.000 1.000 117 R CA -1.091 55.058 56.100 0.083 0.000 0.906 117 R CB 2.487 32.761 30.300 -0.043 0.000 1.227 117 R HN -0.122 nan 8.270 nan 0.000 0.468 118 V N 1.245 121.271 119.914 0.187 0.000 2.656 118 V HA 0.507 4.627 4.120 0.001 0.000 0.307 118 V C -0.167 176.010 176.094 0.137 0.000 1.051 118 V CA -0.915 61.472 62.300 0.146 0.000 0.893 118 V CB 1.793 33.717 31.823 0.169 0.000 0.999 118 V HN 0.955 nan 8.190 nan 0.000 0.426 119 A N 3.491 126.358 122.820 0.078 0.000 2.425 119 A HA 0.568 4.889 4.320 0.001 0.000 0.249 119 A C 0.841 178.319 177.584 -0.177 0.000 1.084 119 A CA 0.778 52.785 52.037 -0.050 0.000 0.781 119 A CB 0.276 19.256 19.000 -0.033 0.000 1.019 119 A HN 1.262 nan 8.150 nan 0.000 0.490 120 S N -0.494 114.829 115.700 -0.628 0.000 2.959 120 S HA -0.164 4.307 4.470 0.001 0.000 0.444 120 S C -0.277 173.650 174.600 -1.121 0.000 3.165 120 S CA 1.554 59.329 58.200 -0.708 0.000 3.325 120 S CB -0.593 62.391 63.200 -0.360 0.000 0.416 120 S HN 0.897 nan 8.310 nan 0.000 1.450 121 F N -0.945 118.933 119.950 -0.121 0.000 2.613 121 F HA 0.603 5.130 4.527 0.000 0.000 0.310 121 F C -0.135 175.602 175.800 -0.104 0.000 1.085 121 F CA -0.813 57.123 58.000 -0.107 0.000 0.945 121 F CB 1.798 40.763 39.000 -0.059 0.000 1.298 121 F HN 0.303 nan 8.300 nan 0.000 0.455 122 V N 1.308 121.288 119.914 0.110 0.000 2.417 122 V HA 0.431 4.551 4.120 0.001 0.000 0.291 122 V C -0.266 175.903 176.094 0.125 0.000 1.024 122 V CA -0.749 61.598 62.300 0.079 0.000 0.861 122 V CB 1.743 33.615 31.823 0.081 0.000 0.985 122 V HN 0.809 nan 8.190 nan 0.000 0.436 123 T N 4.393 119.003 114.554 0.094 0.000 2.884 123 T HA 0.330 4.681 4.350 0.001 0.000 0.298 123 T C 0.056 174.801 174.700 0.075 0.000 0.998 123 T CA -0.216 61.928 62.100 0.073 0.000 1.124 123 T CB 1.171 70.065 68.868 0.042 0.000 0.931 123 T HN 0.384 nan 8.240 nan 0.000 0.531 124 V N 5.404 125.363 119.914 0.075 0.000 2.455 124 V HA 0.232 4.352 4.120 0.001 0.000 0.273 124 V C 1.328 177.431 176.094 0.014 0.000 1.045 124 V CA -0.260 62.073 62.300 0.056 0.000 0.976 124 V CB 0.900 32.768 31.823 0.076 0.000 0.993 124 V HN 0.786 nan 8.190 nan 0.000 0.475 125 R N 2.853 123.353 120.500 0.000 0.000 2.307 125 R HA 0.416 4.756 4.340 0.001 0.000 0.200 125 R C 0.724 177.008 176.300 -0.027 0.000 0.893 125 R CA 0.731 56.827 56.100 -0.008 0.000 1.042 125 R CB 1.292 31.593 30.300 0.002 0.000 1.059 125 R HN 0.901 nan 8.270 nan 0.000 0.530 126 G N -0.399 108.370 108.800 -0.052 0.000 2.336 126 G HA2 -0.014 3.947 3.960 0.001 0.000 0.286 126 G HA3 -0.014 3.947 3.960 0.001 0.000 0.286 126 G C -1.112 173.724 174.900 -0.106 0.000 1.269 126 G CA -0.030 45.029 45.100 -0.068 0.000 0.873 126 G HN -0.007 nan 8.290 nan 0.000 0.494 127 S N -0.670 114.976 115.700 -0.090 0.000 2.740 127 S HA 0.446 4.916 4.470 0.001 0.000 0.244 127 S C 0.103 174.676 174.600 -0.045 0.000 1.101 127 S CA 0.241 58.384 58.200 -0.096 0.000 1.123 127 S CB 0.410 63.535 63.200 -0.124 0.000 1.012 127 S HN 0.775 nan 8.310 nan 0.000 0.491 128 T N 2.820 117.359 114.554 -0.026 0.000 2.853 128 T HA 0.128 4.479 4.350 0.001 0.000 0.298 128 T C 0.040 174.748 174.700 0.013 0.000 0.978 128 T CA 0.219 62.317 62.100 -0.004 0.000 1.152 128 T CB 0.589 69.459 68.868 0.003 0.000 0.914 128 T HN 0.595 nan 8.240 nan 0.000 0.539 129 E N 1.757 121.971 120.200 0.023 0.000 2.290 129 E HA 0.439 4.789 4.350 0.001 0.000 0.277 129 E C -0.045 176.590 176.600 0.059 0.000 1.035 129 E CA -0.699 55.732 56.400 0.051 0.000 0.873 129 E CB 0.518 30.248 29.700 0.050 0.000 1.029 129 E HN 0.738 nan 8.360 nan 0.000 0.419 130 A N 3.315 126.186 122.820 0.085 0.000 2.286 130 A HA 0.643 4.964 4.320 0.001 0.000 0.286 130 A C -0.156 177.477 177.584 0.081 0.000 1.097 130 A CA -0.018 52.068 52.037 0.082 0.000 0.821 130 A CB 1.024 20.086 19.000 0.102 0.000 1.076 130 A HN 0.749 nan 8.150 nan 0.000 0.490 131 A N 0.337 123.195 122.820 0.063 0.000 2.252 131 A HA 0.584 4.904 4.320 0.001 0.000 0.305 131 A C 0.194 177.810 177.584 0.052 0.000 1.097 131 A CA -0.463 51.603 52.037 0.048 0.000 0.849 131 A CB 0.057 19.078 19.000 0.034 0.000 1.142 131 A HN 1.102 nan 8.150 nan 0.000 0.499 132 V N 0.668 120.601 119.914 0.033 0.000 2.694 132 V HA 0.378 4.499 4.120 0.001 0.000 0.306 132 V C 1.637 177.755 176.094 0.040 0.000 1.054 132 V CA 1.990 64.309 62.300 0.031 0.000 1.161 132 V CB 0.172 32.002 31.823 0.011 0.000 0.916 132 V HN 1.951 nan 8.190 nan 0.000 0.490 133 G N 3.270 112.099 108.800 0.050 0.000 2.258 133 G HA2 -0.128 3.832 3.960 0.001 0.000 0.233 133 G HA3 -0.128 3.832 3.960 0.001 0.000 0.233 133 G C 0.492 175.429 174.900 0.061 0.000 1.006 133 G CA 0.198 45.328 45.100 0.049 0.000 0.620 133 G HN 1.544 nan 8.290 nan 0.000 0.511 134 A N 0.547 123.411 122.820 0.073 0.000 2.425 134 A HA 0.790 5.110 4.320 0.001 0.000 0.242 134 A C 0.956 178.598 177.584 0.096 0.000 1.077 134 A CA 1.139 53.224 52.037 0.079 0.000 0.781 134 A CB 0.385 19.438 19.000 0.087 0.000 1.020 134 A HN 2.115 nan 8.150 nan 0.000 0.494 135 A N 0.537 123.407 122.820 0.084 0.000 2.340 135 A HA 0.589 4.909 4.320 0.001 0.000 0.268 135 A C -0.084 177.560 177.584 0.101 0.000 1.100 135 A CA -0.163 51.924 52.037 0.083 0.000 0.803 135 A CB 0.539 19.575 19.000 0.060 0.000 1.043 135 A HN 1.956 nan 8.150 nan 0.000 0.488 136 V N 1.406 121.384 119.914 0.105 0.000 3.178 136 V HA 0.580 4.700 4.120 0.001 0.000 0.302 136 V C -0.883 175.191 176.094 -0.032 0.000 1.262 136 V CA -0.463 61.901 62.300 0.107 0.000 1.030 136 V CB 1.966 33.946 31.823 0.260 0.000 1.074 136 V HN 1.217 nan 8.190 nan 0.000 0.438 137 c N 3.373 121.870 118.600 -0.171 0.000 3.044 137 c HA 0.949 5.520 4.570 0.001 0.000 0.315 137 c C -0.390 173.277 174.090 -0.706 0.000 1.320 137 c CA -0.846 55.168 56.329 -0.526 0.000 1.582 137 c CB 2.038 44.091 42.510 -0.762 0.000 2.039 137 c HN 1.082 nan 8.230 nan 0.000 0.466 138 R N 0.251 120.161 120.500 -0.983 0.000 2.808 138 R HA 0.856 5.196 4.340 0.001 0.000 0.272 138 R C -1.194 174.729 176.300 -0.628 0.000 0.995 138 R CA -0.286 55.211 56.100 -1.005 0.000 0.917 138 R CB 1.632 30.841 30.300 -1.818 0.000 1.217 138 R HN 0.578 nan 8.270 nan 0.000 0.471 139 S N -0.258 115.231 115.700 -0.351 0.000 2.538 139 S HA 0.860 5.331 4.470 0.001 0.000 0.288 139 S C -1.006 173.523 174.600 -0.117 0.000 1.108 139 S CA -0.160 57.967 58.200 -0.122 0.000 0.971 139 S CB 1.707 64.932 63.200 0.042 0.000 1.041 139 S HN 0.976 nan 8.310 nan 0.000 0.483 140 G N 2.377 111.130 108.800 -0.078 0.000 2.623 140 G HA2 0.426 4.387 3.960 0.001 0.000 0.290 140 G HA3 0.426 4.387 3.960 0.001 0.000 0.290 140 G C -0.120 174.755 174.900 -0.042 0.000 1.437 140 G CA -0.755 44.311 45.100 -0.057 0.000 0.798 140 G HN 0.705 nan 8.290 nan 0.000 0.488 141 R N -1.065 119.412 120.500 -0.037 0.000 2.285 141 R HA 0.129 4.469 4.340 0.001 0.000 0.213 141 R C 1.395 177.676 176.300 -0.032 0.000 1.068 141 R CA 2.273 58.352 56.100 -0.035 0.000 1.004 141 R CB -0.693 29.583 30.300 -0.039 0.000 0.873 141 R HN 0.357 nan 8.270 nan 0.000 0.467 142 T N -0.610 113.926 114.554 -0.030 0.000 3.053 142 T HA 0.078 4.429 4.350 0.001 0.000 0.236 142 T C 0.758 175.443 174.700 -0.025 0.000 0.996 142 T CA 0.975 63.060 62.100 -0.024 0.000 1.185 142 T CB -0.032 68.825 68.868 -0.018 0.000 0.892 142 T HN 0.544 nan 8.240 nan 0.000 0.432 157 Y N 2.603 122.833 120.300 -0.117 0.000 2.404 157 Y HA 0.642 5.193 4.550 0.001 0.000 0.344 157 Y C -0.124 175.693 175.900 -0.137 0.000 0.970 157 Y CA -0.348 57.669 58.100 -0.138 0.000 1.180 157 Y CB 0.880 39.269 38.460 -0.119 0.000 1.138 157 Y HN 0.261 nan 8.280 nan 0.000 0.510 158 Q N 5.066 124.579 119.800 -0.477 0.000 2.377 158 Q HA 0.539 4.880 4.340 0.001 0.000 0.271 158 Q C -1.054 174.664 176.000 -0.471 0.000 1.077 158 Q CA -0.583 55.011 55.803 -0.349 0.000 0.820 158 Q CB 2.370 30.962 28.738 -0.244 0.000 1.347 158 Q HN 0.709 nan 8.270 nan 0.000 0.444 159 c N -0.136 118.298 118.600 -0.277 0.000 2.913 159 c HA 1.030 5.600 4.570 0.001 0.000 0.322 159 c C 0.739 174.774 174.090 -0.093 0.000 1.292 159 c CA -0.185 56.008 56.329 -0.227 0.000 1.649 159 c CB 1.836 44.264 42.510 -0.135 0.000 2.139 159 c HN 1.051 nan 8.230 nan 0.000 0.475 160 G N 0.365 109.155 108.800 -0.017 0.000 2.393 160 G HA2 0.681 4.641 3.960 0.001 0.000 0.264 160 G HA3 0.681 4.641 3.960 0.001 0.000 0.264 160 G C -0.995 173.966 174.900 0.101 0.000 1.221 160 G CA 0.444 45.576 45.100 0.053 0.000 0.912 160 G HN 1.066 nan 8.290 nan 0.000 0.483 161 T N -1.850 112.786 114.554 0.138 0.000 2.896 161 T HA 0.709 5.059 4.350 0.001 0.000 0.297 161 T C -0.404 174.405 174.700 0.182 0.000 1.108 161 T CA -0.649 61.537 62.100 0.143 0.000 1.004 161 T CB 1.680 70.603 68.868 0.092 0.000 1.159 161 T HN 0.611 nan 8.240 nan 0.000 0.499 162 I N 2.575 123.249 120.570 0.174 0.000 2.496 162 I HA 0.228 4.398 4.170 0.001 0.000 0.285 162 I C 1.632 177.796 176.117 0.078 0.000 1.080 162 I CA -0.204 61.186 61.300 0.150 0.000 1.404 162 I CB 1.478 39.568 38.000 0.151 0.000 1.403 162 I HN 1.060 nan 8.210 nan 0.000 0.539 163 T N 1.654 116.233 114.554 0.043 0.000 2.975 163 T HA 0.597 4.947 4.350 0.001 0.000 0.257 163 T C 0.234 174.927 174.700 -0.011 0.000 1.003 163 T CA 0.018 62.131 62.100 0.021 0.000 0.932 163 T CB 0.578 69.464 68.868 0.031 0.000 1.087 163 T HN 0.699 nan 8.240 nan 0.000 0.512 164 A N 0.473 123.266 122.820 -0.044 0.000 2.590 164 A HA 0.674 4.995 4.320 0.001 0.000 0.294 164 A C -1.675 175.838 177.584 -0.119 0.000 1.046 164 A CA -1.105 50.892 52.037 -0.066 0.000 0.684 164 A CB 1.253 20.215 19.000 -0.062 0.000 1.279 164 A HN 0.187 nan 8.150 nan 0.000 0.415 165 K N 0.550 120.883 120.400 -0.111 0.000 2.400 165 K HA 0.557 4.877 4.320 0.001 0.000 0.246 165 K C -0.057 176.471 176.600 -0.121 0.000 0.995 165 K CA -0.915 55.285 56.287 -0.145 0.000 0.840 165 K CB 1.718 34.155 32.500 -0.106 0.000 1.293 165 K HN 0.893 nan 8.250 nan 0.000 0.445 166 N N 0.601 119.222 118.700 -0.132 0.000 2.740 166 N HA -0.165 4.575 4.740 0.001 0.000 0.248 166 N C -1.135 174.313 175.510 -0.104 0.000 1.062 166 N CA -0.134 52.854 53.050 -0.104 0.000 0.704 166 N CB -0.438 38.004 38.487 -0.075 0.000 0.968 166 N HN 0.184 nan 8.380 nan 0.000 0.547 167 V N 0.960 120.795 119.914 -0.131 0.000 2.644 167 V HA 0.309 4.429 4.120 0.001 0.000 0.295 167 V C 0.877 176.896 176.094 -0.126 0.000 1.053 167 V CA -0.009 62.219 62.300 -0.121 0.000 0.987 167 V CB 1.817 33.559 31.823 -0.135 0.000 1.006 167 V HN 0.151 nan 8.190 nan 0.000 0.472 168 T N 3.799 118.281 114.554 -0.120 0.000 2.795 168 T HA 0.652 5.002 4.350 0.001 0.000 0.282 168 T C -0.048 174.540 174.700 -0.188 0.000 0.980 168 T CA -0.199 61.815 62.100 -0.142 0.000 1.012 168 T CB 1.334 70.132 68.868 -0.116 0.000 0.936 168 T HN 0.922 nan 8.240 nan 0.000 0.457 169 A N 3.651 126.290 122.820 -0.302 0.000 2.317 169 A HA 0.616 4.937 4.320 0.001 0.000 0.327 169 A C 0.074 177.383 177.584 -0.458 0.000 1.178 169 A CA -0.871 50.890 52.037 -0.461 0.000 0.817 169 A CB 0.510 19.006 19.000 -0.840 0.000 1.189 169 A HN 0.730 nan 8.150 nan 0.000 0.489 170 N N 2.190 120.722 118.700 -0.280 0.000 2.801 170 N HA 0.255 4.996 4.740 0.001 0.000 0.235 170 N C -1.299 174.189 175.510 -0.037 0.000 1.069 170 N CA 0.205 53.169 53.050 -0.144 0.000 0.946 170 N CB 0.292 38.737 38.487 -0.069 0.000 1.212 170 N HN 0.552 nan 8.380 nan 0.000 0.509 171 Y N 0.718 121.017 120.300 -0.002 0.000 2.326 171 Y HA 0.395 4.946 4.550 0.002 0.000 0.324 171 Y C 1.269 177.175 175.900 0.010 0.000 1.291 171 Y CA -1.385 56.730 58.100 0.024 0.000 1.348 171 Y CB 0.265 38.776 38.460 0.085 0.000 1.294 171 Y HN 0.350 nan 8.280 nan 0.000 0.525 175 G N 0.448 109.223 108.800 -0.042 0.000 2.353 175 G HA2 0.481 4.442 3.960 0.001 0.000 0.308 175 G HA3 0.481 4.442 3.960 0.001 0.000 0.308 175 G C -1.202 173.633 174.900 -0.108 0.000 1.418 175 G CA -0.442 44.604 45.100 -0.091 0.000 0.966 175 G HN 0.439 nan 8.290 nan 0.000 0.638 176 A N -0.881 121.868 122.820 -0.119 0.000 2.386 176 A HA 0.709 5.029 4.320 0.001 0.000 0.248 176 A C 0.168 177.651 177.584 -0.169 0.000 1.082 176 A CA -0.113 51.832 52.037 -0.153 0.000 0.789 176 A CB 0.930 19.860 19.000 -0.117 0.000 1.025 176 A HN 1.718 nan 8.150 nan 0.000 0.490 177 V N 3.607 123.400 119.914 -0.202 0.000 2.407 177 V HA 0.409 4.530 4.120 0.001 0.000 0.291 177 V C 0.243 176.261 176.094 -0.127 0.000 1.018 177 V CA -0.587 61.640 62.300 -0.122 0.000 0.842 177 V CB 1.172 32.985 31.823 -0.017 0.000 0.996 177 V HN 0.983 nan 8.190 nan 0.000 0.426 178 R N 2.347 122.801 120.500 -0.076 0.000 2.782 178 R HA 0.641 4.981 4.340 0.001 0.000 0.258 178 R C 1.095 177.356 176.300 -0.064 0.000 1.055 178 R CA -0.087 55.966 56.100 -0.079 0.000 1.065 178 R CB 1.476 31.739 30.300 -0.062 0.000 1.172 178 R HN 1.027 nan 8.270 nan 0.000 0.510 179 G N 0.821 109.575 108.800 -0.077 0.000 2.179 179 G HA2 -0.261 3.700 3.960 0.001 0.000 0.257 179 G HA3 -0.261 3.700 3.960 0.001 0.000 0.257 179 G C 0.048 174.879 174.900 -0.114 0.000 1.010 179 G CA 0.173 45.225 45.100 -0.080 0.000 0.736 179 G HN 0.312 nan 8.290 nan 0.000 0.513 180 L N 0.342 121.479 121.223 -0.143 0.000 2.418 180 L HA 0.517 4.857 4.340 0.001 0.000 0.265 180 L C 0.890 177.553 176.870 -0.346 0.000 1.143 180 L CA -0.364 54.340 54.840 -0.227 0.000 0.809 180 L CB 1.021 42.974 42.059 -0.176 0.000 1.124 180 L HN 0.112 nan 8.230 nan 0.000 0.456 181 T N 1.419 115.590 114.554 -0.638 0.000 2.867 181 T HA 0.262 4.612 4.350 0.001 0.000 0.282 181 T C -0.430 173.789 174.700 -0.801 0.000 1.000 181 T CA -0.466 61.171 62.100 -0.772 0.000 1.042 181 T CB 1.557 69.691 68.868 -1.223 0.000 0.973 181 T HN 0.494 nan 8.240 nan 0.000 0.465 182 Q N 1.421 120.955 119.800 -0.444 0.000 2.282 182 Q HA 0.643 4.984 4.340 0.001 0.000 0.260 182 Q C -0.508 175.421 176.000 -0.117 0.000 0.964 182 Q CA -0.747 54.901 55.803 -0.258 0.000 0.880 182 Q CB 1.302 29.961 28.738 -0.132 0.000 1.286 182 Q HN 0.869 nan 8.270 nan 0.000 0.445 183 G N 2.274 111.080 108.800 0.009 0.000 2.714 183 G HA2 0.494 4.454 3.960 0.001 0.000 0.292 183 G HA3 0.494 4.454 3.960 0.001 0.000 0.292 183 G C -1.174 173.889 174.900 0.270 0.000 1.308 183 G CA -0.764 44.483 45.100 0.245 0.000 0.964 183 G HN 0.802 nan 8.290 nan 0.000 0.484 191 c N 0.556 119.158 118.600 0.003 0.000 2.470 191 c HA 0.818 5.389 4.570 0.001 0.000 0.350 191 c C 0.641 174.732 174.090 0.001 0.000 1.341 191 c CA -0.858 55.487 56.329 0.027 0.000 2.440 191 c CB -0.004 42.514 42.510 0.013 0.000 2.295 191 c HN 0.895 nan 8.230 nan 0.000 0.645 192 R N 0.782 121.289 120.500 0.013 0.000 2.316 192 R HA 0.455 4.796 4.340 0.001 0.000 0.314 192 R C 1.263 177.561 176.300 -0.003 0.000 1.069 192 R CA 1.139 57.241 56.100 0.004 0.000 0.959 192 R CB 0.530 30.825 30.300 -0.009 0.000 0.987 192 R HN 1.339 nan 8.270 nan 0.000 0.446 193 G N 2.610 111.411 108.800 0.001 0.000 2.278 193 G HA2 -0.220 3.740 3.960 0.001 0.000 0.210 193 G HA3 -0.220 3.740 3.960 0.001 0.000 0.210 193 G C 0.542 175.435 174.900 -0.012 0.000 1.000 193 G CA -0.053 45.033 45.100 -0.023 0.000 0.635 193 G HN 0.596 nan 8.290 nan 0.000 0.495 194 D N 1.355 121.765 120.400 0.017 0.000 2.312 194 D HA 0.155 4.795 4.640 0.001 0.000 0.211 194 D C 1.493 177.839 176.300 0.077 0.000 0.964 194 D CA 0.901 54.918 54.000 0.028 0.000 0.877 194 D CB -0.033 40.786 40.800 0.031 0.000 0.924 194 D HN 0.398 nan 8.370 nan 0.000 0.515 195 S N -0.738 115.024 115.700 0.102 0.000 2.558 195 S HA 0.284 4.754 4.470 0.001 0.000 0.291 195 S C 1.603 176.263 174.600 0.099 0.000 1.306 195 S CA 0.713 59.005 58.200 0.152 0.000 1.056 195 S CB 0.980 64.292 63.200 0.186 0.000 0.836 195 S HN 0.458 nan 8.310 nan 0.000 0.504 196 G N 1.971 110.857 108.800 0.144 0.000 2.253 196 G HA2 -0.208 3.752 3.960 0.001 0.000 0.251 196 G HA3 -0.208 3.752 3.960 0.001 0.000 0.251 196 G C 0.462 175.442 174.900 0.134 0.000 0.998 196 G CA 0.027 45.225 45.100 0.164 0.000 0.621 196 G HN 1.145 nan 8.290 nan 0.000 0.524 197 G N 0.269 109.127 108.800 0.097 0.000 2.634 197 G HA2 0.524 4.485 3.960 0.001 0.000 0.255 197 G HA3 0.524 4.485 3.960 0.001 0.000 0.255 197 G C 0.524 175.404 174.900 -0.034 0.000 1.205 197 G CA 0.762 45.852 45.100 -0.016 0.000 0.884 197 G HN 1.090 nan 8.290 nan 0.000 0.549 198 S N -0.792 114.761 115.700 -0.245 0.000 2.572 198 S HA 0.209 4.679 4.470 0.001 0.000 0.279 198 S C -1.117 173.460 174.600 -0.038 0.000 1.341 198 S CA 0.074 58.087 58.200 -0.312 0.000 1.043 198 S CB 0.725 63.632 63.200 -0.489 0.000 0.887 198 S HN 0.472 nan 8.310 nan 0.000 0.516 199 W N 2.011 123.300 121.300 -0.018 0.000 2.471 199 W HA 0.733 5.394 4.660 0.001 0.000 0.318 199 W C -0.247 176.262 176.519 -0.016 0.000 1.034 199 W CA -0.447 56.783 57.345 -0.191 0.000 1.224 199 W CB 0.936 29.990 29.460 -0.677 0.000 1.335 199 W HN 0.534 nan 8.180 nan 0.000 0.452 200 I N 2.678 123.334 120.570 0.144 0.000 3.006 200 I HA 0.513 4.683 4.170 0.001 0.000 0.306 200 I C 0.097 176.275 176.117 0.102 0.000 1.250 200 I CA -0.675 60.721 61.300 0.161 0.000 0.996 200 I CB 2.062 40.215 38.000 0.255 0.000 1.261 200 I HN 0.356 nan 8.210 nan 0.000 0.442 201 T N 0.877 115.488 114.554 0.094 0.000 2.902 201 T HA 0.228 4.578 4.350 0.001 0.000 0.280 201 T C 1.161 175.921 174.700 0.100 0.000 0.992 201 T CA 0.040 62.191 62.100 0.085 0.000 1.015 201 T CB 1.456 70.368 68.868 0.072 0.000 1.044 201 T HN 0.707 nan 8.240 nan 0.000 0.520 202 S N 0.389 116.148 115.700 0.099 0.000 2.442 202 S HA 0.123 4.593 4.470 0.001 0.000 0.236 202 S C 1.211 175.858 174.600 0.078 0.000 1.007 202 S CA 0.081 58.346 58.200 0.109 0.000 0.965 202 S CB -0.886 62.373 63.200 0.097 0.000 0.773 202 S HN 1.130 nan 8.310 nan 0.000 0.504 208 Q N 1.345 121.159 119.800 0.023 0.000 2.349 208 Q HA 0.601 4.942 4.340 0.001 0.000 0.254 208 Q C 0.278 176.259 176.000 -0.031 0.000 0.980 208 Q CA -0.207 55.588 55.803 -0.014 0.000 0.924 208 Q CB 1.670 30.410 28.738 0.003 0.000 1.209 208 Q HN 0.403 nan 8.270 nan 0.000 0.445 209 A N 3.396 126.126 122.820 -0.150 0.000 2.451 209 A HA 0.100 4.420 4.320 0.001 0.000 0.266 209 A C 0.837 178.316 177.584 -0.176 0.000 1.119 209 A CA -0.082 51.766 52.037 -0.315 0.000 0.786 209 A CB 0.347 18.796 19.000 -0.917 0.000 1.061 209 A HN 0.580 nan 8.150 nan 0.000 0.503 210 Q N 1.609 121.390 119.800 -0.033 0.000 2.324 210 Q HA 0.285 4.626 4.340 0.001 0.000 0.207 210 Q C 0.946 176.982 176.000 0.060 0.000 0.928 210 Q CA 1.229 57.030 55.803 -0.003 0.000 0.890 210 Q CB 0.642 29.286 28.738 -0.157 0.000 1.001 210 Q HN 1.110 nan 8.270 nan 0.000 0.517 211 G N -0.177 108.688 108.800 0.108 0.000 2.323 211 G HA2 0.357 4.317 3.960 0.001 0.000 0.291 211 G HA3 0.357 4.317 3.960 0.001 0.000 0.291 211 G C -1.668 173.473 174.900 0.401 0.000 1.278 211 G CA -0.205 45.069 45.100 0.290 0.000 0.860 211 G HN 0.142 nan 8.290 nan 0.000 0.504 212 V N -2.247 117.895 119.914 0.379 0.000 2.604 212 V HA 0.898 5.018 4.120 0.001 0.000 0.305 212 V C 0.634 176.956 176.094 0.380 0.000 1.043 212 V CA -0.309 62.206 62.300 0.359 0.000 0.888 212 V CB 1.005 33.009 31.823 0.302 0.000 0.995 212 V HN 2.358 nan 8.190 nan 0.000 0.429 213 A N 2.987 126.094 122.820 0.478 0.000 2.546 213 A HA 0.480 4.801 4.320 0.001 0.000 0.243 213 A C 1.177 178.987 177.584 0.376 0.000 1.063 213 A CA 0.781 53.130 52.037 0.519 0.000 0.757 213 A CB 0.585 19.899 19.000 0.523 0.000 0.991 213 A HN 1.466 nan 8.150 nan 0.000 0.503 214 S N 1.575 117.495 115.700 0.367 0.000 2.748 214 S HA 0.549 5.020 4.470 0.001 0.000 0.241 214 S C 0.803 175.612 174.600 0.348 0.000 1.064 214 S CA 1.092 59.534 58.200 0.403 0.000 0.892 214 S CB 0.046 63.489 63.200 0.406 0.000 0.810 214 S HN 1.913 nan 8.310 nan 0.000 0.555 215 G N -1.614 107.380 108.800 0.324 0.000 2.428 215 G HA2 0.514 4.475 3.960 0.001 0.000 0.304 215 G HA3 0.514 4.475 3.960 0.001 0.000 0.304 215 G C 0.032 175.081 174.900 0.248 0.000 1.303 215 G CA 0.131 45.371 45.100 0.233 0.000 0.825 215 G HN 0.962 nan 8.290 nan 0.000 0.484 216 G N -1.474 107.449 108.800 0.205 0.000 4.166 216 G HA2 0.426 4.386 3.960 0.001 0.000 0.115 216 G HA3 0.426 4.386 3.960 0.001 0.000 0.115 216 G C 1.431 176.406 174.900 0.126 0.000 1.297 216 G CA 1.155 46.355 45.100 0.166 0.000 1.045 216 G HN 1.889 nan 8.290 nan 0.000 0.346 217 G N 1.235 110.039 108.800 0.005 0.000 2.615 217 G HA2 0.267 4.227 3.960 0.001 0.000 0.213 217 G HA3 0.267 4.227 3.960 0.001 0.000 0.213 217 G C 0.510 175.416 174.900 0.010 0.000 1.135 217 G CA 1.559 46.662 45.100 0.005 0.000 0.772 217 G HN 1.036 nan 8.290 nan 0.000 0.542 218 N N -1.919 116.789 118.700 0.015 0.000 3.204 218 N HA 0.329 5.069 4.740 0.001 0.000 0.285 218 N C -0.269 175.258 175.510 0.028 0.000 1.536 218 N CA -0.701 52.362 53.050 0.022 0.000 0.832 218 N CB 0.401 38.897 38.487 0.014 0.000 1.645 218 N HN -0.077 nan 8.380 nan 0.000 0.586 219 N N -1.671 117.051 118.700 0.036 0.000 2.282 219 N HA 0.170 4.911 4.740 0.001 0.000 0.240 219 N C -1.073 174.456 175.510 0.032 0.000 1.182 219 N CA -0.467 52.607 53.050 0.040 0.000 0.874 219 N CB -0.449 38.073 38.487 0.057 0.000 1.126 219 N HN 0.497 nan 8.380 nan 0.000 0.516 220 c N 0.938 119.551 118.600 0.021 0.000 2.492 220 c HA 0.704 5.274 4.570 0.001 0.000 0.362 220 c C 1.442 175.540 174.090 0.012 0.000 1.207 220 c CA -0.209 56.128 56.329 0.012 0.000 1.626 220 c CB -1.212 41.300 42.510 0.002 0.000 2.239 220 c HN 0.655 nan 8.230 nan 0.000 0.547 221 A N 2.421 125.258 122.820 0.029 0.000 1.937 221 A HA 0.099 4.419 4.320 0.001 0.000 0.198 221 A C 2.032 179.640 177.584 0.040 0.000 1.635 221 A CA 0.658 52.718 52.037 0.038 0.000 1.111 221 A CB -0.702 18.321 19.000 0.037 0.000 1.165 221 A HN 0.760 nan 8.150 nan 0.000 0.460 222 S N 0.153 115.872 115.700 0.032 0.000 2.442 222 S HA -0.185 4.286 4.470 0.001 0.000 0.236 222 S C 1.405 176.023 174.600 0.029 0.000 1.007 222 S CA 1.601 59.819 58.200 0.029 0.000 0.965 222 S CB -0.336 62.878 63.200 0.023 0.000 0.773 222 S HN 0.605 nan 8.310 nan 0.000 0.504 223 Q N 0.091 119.910 119.800 0.031 0.000 2.247 223 Q HA 0.284 4.625 4.340 0.001 0.000 0.204 223 Q C -0.018 176.005 176.000 0.038 0.000 0.872 223 Q CA -0.215 55.606 55.803 0.030 0.000 0.951 223 Q CB 0.520 29.273 28.738 0.026 0.000 1.099 223 Q HN 0.495 nan 8.270 nan 0.000 0.501 224 R N 0.426 120.955 120.500 0.049 0.000 2.457 224 R HA 0.384 4.724 4.340 0.001 0.000 0.284 224 R C -0.370 175.974 176.300 0.073 0.000 1.024 224 R CA -0.133 56.006 56.100 0.065 0.000 1.025 224 R CB 1.497 31.846 30.300 0.081 0.000 1.063 224 R HN -0.138 nan 8.270 nan 0.000 0.493 225 S N 1.108 116.857 115.700 0.080 0.000 2.774 225 S HA 0.303 4.773 4.470 0.001 0.000 0.297 225 S C -1.163 173.506 174.600 0.115 0.000 1.143 225 S CA -0.569 57.676 58.200 0.074 0.000 1.090 225 S CB 0.930 64.157 63.200 0.046 0.000 1.019 225 S HN 0.504 nan 8.310 nan 0.000 0.482 226 S N 5.283 121.078 115.700 0.159 0.000 2.456 226 S HA 0.594 5.065 4.470 0.001 0.000 0.316 226 S C -0.626 174.063 174.600 0.148 0.000 1.089 226 S CA -0.629 57.726 58.200 0.259 0.000 1.101 226 S CB 0.736 64.215 63.200 0.465 0.000 0.995 226 S HN 0.719 nan 8.310 nan 0.000 0.468 227 L N 4.172 125.465 121.223 0.117 0.000 2.334 227 L HA 0.749 5.089 4.340 0.001 0.000 0.273 227 L C -0.706 176.144 176.870 -0.033 0.000 1.013 227 L CA -0.977 53.826 54.840 -0.061 0.000 0.816 227 L CB 1.123 43.188 42.059 0.010 0.000 1.278 227 L HN 0.681 nan 8.230 nan 0.000 0.431 228 F N -0.693 119.041 119.950 -0.360 0.000 2.588 228 F HA 0.713 5.240 4.527 0.001 0.000 0.314 228 F C -0.469 175.245 175.800 -0.143 0.000 1.069 228 F CA -1.225 56.565 58.000 -0.350 0.000 0.931 228 F CB 1.388 39.855 39.000 -0.888 0.000 1.260 228 F HN 0.333 nan 8.300 nan 0.000 0.465 229 E N 2.037 122.382 120.200 0.242 0.000 2.227 229 E HA 0.347 4.698 4.350 0.001 0.000 0.282 229 E C -0.641 176.139 176.600 0.300 0.000 1.015 229 E CA -0.435 56.079 56.400 0.191 0.000 0.823 229 E CB 0.829 30.670 29.700 0.235 0.000 1.081 229 E HN 0.656 nan 8.360 nan 0.000 0.396 230 R N 3.402 124.018 120.500 0.194 0.000 2.585 230 R HA 0.003 4.344 4.340 0.001 0.000 0.275 230 R C 0.925 177.341 176.300 0.194 0.000 1.018 230 R CA -0.231 56.002 56.100 0.223 0.000 1.072 230 R CB 0.354 30.715 30.300 0.103 0.000 0.953 230 R HN 0.603 nan 8.270 nan 0.000 0.419 231 L N 3.415 124.746 121.223 0.180 0.000 2.109 231 L HA -0.139 4.202 4.340 0.001 0.000 0.207 231 L C 1.826 178.736 176.870 0.067 0.000 1.086 231 L CA 1.706 56.624 54.840 0.130 0.000 0.760 231 L CB -0.356 41.739 42.059 0.060 0.000 0.910 231 L HN 0.629 nan 8.230 nan 0.000 0.437 232 Q N 0.312 120.136 119.800 0.040 0.000 2.029 232 Q HA -0.212 4.129 4.340 0.001 0.000 0.209 232 Q C -0.460 175.538 176.000 -0.003 0.000 0.999 232 Q CA 2.740 58.548 55.803 0.008 0.000 0.857 232 Q CB -1.513 27.227 28.738 0.003 0.000 0.926 232 Q HN 0.471 nan 8.270 nan 0.000 0.415 233 P HA -0.144 nan 4.420 nan 0.000 0.220 233 P C 0.598 177.863 177.300 -0.057 0.000 1.148 233 P CA 1.214 64.297 63.100 -0.028 0.000 0.803 233 P CB -0.186 31.506 31.700 -0.013 0.000 0.782 234 I N 1.226 121.794 120.570 -0.002 0.000 3.518 234 I HA -0.109 4.061 4.170 0.001 0.000 0.305 234 I C 1.842 177.945 176.117 -0.024 0.000 1.204 234 I CA 0.513 61.818 61.300 0.008 0.000 1.211 234 I CB -1.240 36.865 38.000 0.176 0.000 1.018 234 I HN 0.010 nan 8.210 nan 0.000 0.500 235 S N 0.492 116.144 115.700 -0.080 0.000 2.763 235 S HA -0.492 3.979 4.470 0.001 0.000 0.352 235 S C 1.817 176.340 174.600 -0.129 0.000 1.440 235 S CA 2.401 60.549 58.200 -0.086 0.000 1.096 235 S CB -0.849 62.312 63.200 -0.064 0.000 0.986 235 S HN 0.750 nan 8.310 nan 0.000 0.464 236 Q N 0.003 119.674 119.800 -0.215 0.000 2.061 236 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 236 Q C 1.351 177.127 176.000 -0.375 0.000 0.984 236 Q CA 1.992 57.579 55.803 -0.360 0.000 0.846 236 Q CB -0.157 28.220 28.738 -0.602 0.000 0.902 236 Q HN 0.885 nan 8.270 nan 0.000 0.421 237 Y N -1.205 119.058 120.300 -0.062 0.000 2.457 237 Y HA 0.331 4.882 4.550 0.002 0.000 0.263 237 Y C 1.130 176.896 175.900 -0.223 0.000 1.164 237 Y CA 0.189 58.203 58.100 -0.144 0.000 1.274 237 Y CB 0.650 38.921 38.460 -0.315 0.000 1.097 237 Y HN 0.250 nan 8.280 nan 0.000 0.523 238 G N 1.098 109.860 108.800 -0.063 0.000 2.246 238 G HA2 -0.274 3.687 3.960 0.001 0.000 0.273 238 G HA3 -0.274 3.687 3.960 0.001 0.000 0.273 238 G C -0.208 174.603 174.900 -0.149 0.000 1.055 238 G CA 0.080 45.128 45.100 -0.086 0.000 0.851 238 G HN 0.289 nan 8.290 nan 0.000 0.500 239 L N -0.168 120.954 121.223 -0.168 0.000 2.375 239 L HA 0.729 5.069 4.340 0.001 0.000 0.268 239 L C 0.562 177.361 176.870 -0.118 0.000 1.058 239 L CA -0.802 53.915 54.840 -0.206 0.000 0.803 239 L CB 1.901 43.819 42.059 -0.234 0.000 1.212 239 L HN 0.136 nan 8.230 nan 0.000 0.451 240 S N 1.602 117.239 115.700 -0.104 0.000 2.473 240 S HA 0.473 4.944 4.470 0.001 0.000 0.307 240 S C -0.590 173.984 174.600 -0.044 0.000 1.094 240 S CA -0.551 57.610 58.200 -0.064 0.000 1.070 240 S CB 1.762 64.931 63.200 -0.053 0.000 1.019 240 S HN 0.300 nan 8.310 nan 0.000 0.480 241 L N 3.809 125.008 121.223 -0.041 0.000 2.461 241 L HA 0.325 4.665 4.340 0.001 0.000 0.272 241 L C -0.474 176.391 176.870 -0.008 0.000 1.197 241 L CA 0.273 55.098 54.840 -0.025 0.000 0.836 241 L CB 0.601 42.617 42.059 -0.073 0.000 1.105 241 L HN 0.443 nan 8.230 nan 0.000 0.477 242 V N 3.976 123.902 119.914 0.021 0.000 2.488 242 V HA 0.437 4.557 4.120 0.001 0.000 0.277 242 V C 0.445 176.548 176.094 0.014 0.000 1.046 242 V CA -0.010 62.301 62.300 0.019 0.000 0.986 242 V CB 0.821 32.668 31.823 0.040 0.000 0.989 242 V HN 0.994 nan 8.190 nan 0.000 0.475 243 T N 2.078 116.632 114.554 0.000 0.000 2.916 243 T HA 0.912 5.262 4.350 0.001 0.000 0.292 243 T C -0.117 174.581 174.700 -0.003 0.000 1.064 243 T CA -0.248 61.851 62.100 -0.002 0.000 1.011 243 T CB 2.224 71.084 68.868 -0.015 0.000 1.152 243 T HN 0.919 nan 8.240 nan 0.000 0.510 244 G N 0.000 108.799 108.800 -0.002 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 -0.007 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925