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 1pui_1_A DATA FIRST_RESID 11 DATA SEQUENCE FVMSAPDIRH LPSDTGIEVA FAGRSNAGKS SALNTLTNQX XXXXXXXXXX DATA SEQUENCE XXQLINLFEV ADGKRLVDLP GYGXXXXXXE MKRKWQRALG EYLEKRQSLQ DATA SEQUENCE GLVVLMDIRH PLKDLDQQMI EWAVDSNIAV LVLLTKADKL ASGARKAQLN DATA SEQUENCE MVREAVLAFN GDVQVETFSS LKKQGVDKLR QKLDTWFS 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.805 175.800 0.009 0.000 0.967 11 F CA 0.000 58.007 58.000 0.012 0.000 1.383 11 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 12 V N 2.179 122.208 119.914 0.190 0.000 2.588 12 V HA 0.737 4.857 4.120 -0.000 0.000 0.304 12 V C -0.608 175.441 176.094 -0.076 0.000 1.042 12 V CA -0.562 61.728 62.300 -0.016 0.000 0.877 12 V CB 1.846 33.682 31.823 0.021 0.000 0.996 12 V HN 0.652 nan 8.190 nan 0.000 0.425 13 M N 3.110 122.582 119.600 -0.213 0.000 2.658 13 M HA 0.742 5.222 4.480 -0.000 0.000 0.295 13 M C -0.742 175.430 176.300 -0.214 0.000 1.248 13 M CA -0.539 54.665 55.300 -0.160 0.000 0.843 13 M CB 2.864 35.397 32.600 -0.112 0.000 1.749 13 M HN 0.646 nan 8.290 nan 0.000 0.464 14 S N 0.397 116.013 115.700 -0.140 0.000 2.575 14 S HA 0.925 5.395 4.470 -0.000 0.000 0.278 14 S C -1.221 173.324 174.600 -0.092 0.000 1.139 14 S CA -0.870 57.251 58.200 -0.132 0.000 0.954 14 S CB 1.864 64.995 63.200 -0.116 0.000 1.054 14 S HN 0.884 nan 8.310 nan 0.000 0.483 15 A N 3.494 126.262 122.820 -0.087 0.000 2.371 15 A HA 0.888 5.208 4.320 -0.000 0.000 0.311 15 A C -2.027 175.499 177.584 -0.097 0.000 1.068 15 A CA -2.096 49.905 52.037 -0.059 0.000 0.744 15 A CB 1.243 20.242 19.000 -0.000 0.000 1.239 15 A HN 0.602 nan 8.150 nan 0.000 0.435 16 P HA -0.009 nan 4.420 nan 0.000 0.221 16 P C -0.242 176.988 177.300 -0.117 0.000 1.150 16 P CA 1.554 64.547 63.100 -0.179 0.000 0.800 16 P CB -0.017 31.508 31.700 -0.292 0.000 0.787 17 D N -1.980 118.384 120.400 -0.060 0.000 2.692 17 D HA 0.056 4.695 4.640 -0.000 0.000 0.290 17 D C 1.095 177.454 176.300 0.099 0.000 1.281 17 D CA -0.862 53.156 54.000 0.031 0.000 0.804 17 D CB -0.188 40.650 40.800 0.064 0.000 1.331 17 D HN -0.053 nan 8.370 nan 0.000 0.432 18 I N -2.315 118.317 120.570 0.103 0.000 2.454 18 I HA -0.098 4.072 4.170 -0.000 0.000 0.254 18 I C 1.666 177.852 176.117 0.116 0.000 1.156 18 I CA 0.611 61.987 61.300 0.128 0.000 1.433 18 I CB -0.317 37.776 38.000 0.155 0.000 1.082 18 I HN 0.180 nan 8.210 nan 0.000 0.432 19 R N 0.083 120.660 120.500 0.128 0.000 2.235 19 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 19 R C 1.290 177.572 176.300 -0.029 0.000 1.059 19 R CA 0.972 57.102 56.100 0.051 0.000 0.997 19 R CB -0.394 29.932 30.300 0.043 0.000 0.884 19 R HN 0.530 nan 8.270 nan 0.000 0.462 20 H N -0.527 118.546 119.070 0.005 0.000 2.551 20 H HA 0.200 4.755 4.556 -0.000 0.000 0.271 20 H C 0.121 175.443 175.328 -0.009 0.000 0.984 20 H CA -0.155 55.888 56.048 -0.007 0.000 1.164 20 H CB 0.229 29.981 29.762 -0.016 0.000 1.437 20 H HN -0.046 nan 8.280 nan 0.000 0.550 21 L N 2.781 124.062 121.223 0.096 0.000 2.467 21 L HA 0.131 4.470 4.340 -0.000 0.000 0.270 21 L C -1.423 175.468 176.870 0.035 0.000 1.205 21 L CA -1.848 53.032 54.840 0.066 0.000 0.828 21 L CB 0.208 42.325 42.059 0.097 0.000 1.101 21 L HN 0.130 nan 8.230 nan 0.000 0.479 22 P HA -0.047 nan 4.420 nan 0.000 0.270 22 P C -0.275 177.033 177.300 0.013 0.000 1.227 22 P CA -0.339 62.764 63.100 0.005 0.000 0.788 22 P CB 0.534 32.236 31.700 0.003 0.000 0.926 23 S N 0.352 116.052 115.700 -0.001 0.000 2.715 23 S HA -0.147 4.323 4.470 -0.000 0.000 0.318 23 S C 0.668 175.278 174.600 0.016 0.000 1.242 23 S CA 0.064 58.265 58.200 0.001 0.000 1.044 23 S CB -0.881 62.316 63.200 -0.005 0.000 0.760 23 S HN 0.425 nan 8.310 nan 0.000 0.501 24 D N 3.292 123.699 120.400 0.011 0.000 2.885 24 D HA 0.166 4.806 4.640 -0.000 0.000 0.234 24 D C 0.454 176.760 176.300 0.010 0.000 1.129 24 D CA 0.051 54.058 54.000 0.013 0.000 0.991 24 D CB -0.515 40.283 40.800 -0.004 0.000 1.137 24 D HN 0.608 nan 8.370 nan 0.000 0.459 25 T N -3.184 111.383 114.554 0.022 0.000 2.907 25 T HA 0.762 5.112 4.350 -0.000 0.000 0.290 25 T C 0.792 175.518 174.700 0.044 0.000 1.066 25 T CA -0.218 61.897 62.100 0.024 0.000 1.012 25 T CB 1.861 70.740 68.868 0.018 0.000 1.184 25 T HN 0.265 nan 8.240 nan 0.000 0.522 26 G N 0.796 109.625 108.800 0.048 0.000 2.498 26 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.245 26 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.245 26 G C -0.777 174.183 174.900 0.100 0.000 1.204 26 G CA -0.100 45.044 45.100 0.073 0.000 0.933 26 G HN 1.157 nan 8.290 nan 0.000 0.574 27 I N 1.448 122.115 120.570 0.162 0.000 2.656 27 I HA 0.591 4.761 4.170 -0.000 0.000 0.292 27 I C -0.281 176.040 176.117 0.340 0.000 1.144 27 I CA -0.626 60.809 61.300 0.225 0.000 1.038 27 I CB 2.274 40.471 38.000 0.328 0.000 1.244 27 I HN 0.978 nan 8.210 nan 0.000 0.420 28 E N 4.998 125.344 120.200 0.244 0.000 2.408 28 E HA 0.765 5.115 4.350 -0.000 0.000 0.275 28 E C -1.982 174.693 176.600 0.125 0.000 0.935 28 E CA -0.818 55.766 56.400 0.305 0.000 0.775 28 E CB 2.999 32.856 29.700 0.262 0.000 1.277 28 E HN 0.248 nan 8.360 nan 0.000 0.455 29 V N 0.787 120.812 119.914 0.185 0.000 2.588 29 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 29 V C -0.395 175.846 176.094 0.244 0.000 1.042 29 V CA -0.427 61.905 62.300 0.053 0.000 0.877 29 V CB 1.416 33.239 31.823 0.001 0.000 0.996 29 V HN 0.899 nan 8.190 nan 0.000 0.425 30 A N 4.233 127.132 122.820 0.131 0.000 2.294 30 A HA 0.965 5.285 4.320 -0.000 0.000 0.330 30 A C -1.288 176.350 177.584 0.089 0.000 1.133 30 A CA -0.321 51.867 52.037 0.250 0.000 0.836 30 A CB 0.890 20.057 19.000 0.278 0.000 1.190 30 A HN 0.595 nan 8.150 nan 0.000 0.492 31 F N -0.088 119.913 119.950 0.085 0.000 2.529 31 F HA 0.713 5.240 4.527 -0.000 0.000 0.320 31 F C 0.458 176.287 175.800 0.048 0.000 1.118 31 F CA -0.178 57.858 58.000 0.059 0.000 0.915 31 F CB 2.310 41.332 39.000 0.036 0.000 1.161 31 F HN 0.819 nan 8.300 nan 0.000 0.445 32 A N 1.444 124.374 122.820 0.183 0.000 2.566 32 A HA 1.008 5.328 4.320 -0.000 0.000 0.292 32 A C -0.557 177.079 177.584 0.086 0.000 1.112 32 A CA -0.278 51.857 52.037 0.165 0.000 0.707 32 A CB 1.914 21.079 19.000 0.275 0.000 1.302 32 A HN 1.427 nan 8.150 nan 0.000 0.409 33 G N -0.149 108.566 108.800 -0.141 0.000 2.328 33 G HA2 0.468 4.428 3.960 -0.000 0.000 0.299 33 G HA3 0.468 4.428 3.960 -0.000 0.000 0.299 33 G C -1.130 173.240 174.900 -0.884 0.000 1.435 33 G CA -1.033 43.849 45.100 -0.364 0.000 0.865 33 G HN 0.795 nan 8.290 nan 0.000 0.601 34 R N -0.137 119.970 120.500 -0.655 0.000 2.726 34 R HA 0.500 4.840 4.340 -0.000 0.000 0.272 34 R C 1.192 177.353 176.300 -0.231 0.000 1.097 34 R CA 0.258 56.084 56.100 -0.456 0.000 1.198 34 R CB 0.424 30.670 30.300 -0.091 0.000 1.114 34 R HN 0.768 nan 8.270 nan 0.000 0.550 35 S N 1.819 117.439 115.700 -0.134 0.000 2.560 35 S HA 0.027 4.497 4.470 -0.000 0.000 0.284 35 S C 0.131 174.718 174.600 -0.022 0.000 1.327 35 S CA -0.628 57.530 58.200 -0.070 0.000 1.055 35 S CB 0.451 63.629 63.200 -0.037 0.000 0.868 35 S HN 0.796 nan 8.310 nan 0.000 0.506 36 N N -0.230 118.463 118.700 -0.013 0.000 2.818 36 N HA -0.171 4.568 4.740 -0.000 0.000 0.250 36 N C 0.402 175.928 175.510 0.026 0.000 1.108 36 N CA 0.897 53.958 53.050 0.018 0.000 0.745 36 N CB -1.669 36.844 38.487 0.043 0.000 1.104 36 N HN 0.906 nan 8.380 nan 0.000 0.557 37 A N -0.167 122.650 122.820 -0.005 0.000 2.267 37 A HA 0.572 4.892 4.320 -0.000 0.000 0.213 37 A C 1.714 179.300 177.584 0.003 0.000 1.192 37 A CA 1.301 53.332 52.037 -0.010 0.000 0.851 37 A CB 0.089 19.063 19.000 -0.044 0.000 0.881 37 A HN 1.255 nan 8.150 nan 0.000 0.494 38 G N 0.034 108.840 108.800 0.011 0.000 2.132 38 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.228 38 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.228 38 G C 0.818 175.721 174.900 0.005 0.000 1.000 38 G CA 0.871 45.991 45.100 0.034 0.000 0.693 38 G HN 0.571 nan 8.290 nan 0.000 0.515 39 K N 0.641 121.031 120.400 -0.017 0.000 1.985 39 K HA -0.037 4.283 4.320 -0.000 0.000 0.210 39 K C 2.770 179.334 176.600 -0.059 0.000 1.047 39 K CA 2.302 58.575 56.287 -0.023 0.000 0.932 39 K CB -0.411 32.080 32.500 -0.015 0.000 0.716 39 K HN 0.426 nan 8.250 nan 0.000 0.439 40 S N -0.289 115.382 115.700 -0.048 0.000 2.356 40 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 40 S C 1.972 176.531 174.600 -0.068 0.000 1.032 40 S CA 1.952 60.113 58.200 -0.065 0.000 1.005 40 S CB -0.444 62.737 63.200 -0.032 0.000 0.867 40 S HN 0.423 nan 8.310 nan 0.000 0.449 41 S N 1.321 117.011 115.700 -0.017 0.000 2.399 41 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 41 S C 2.164 176.799 174.600 0.059 0.000 1.022 41 S CA 1.070 59.284 58.200 0.022 0.000 0.983 41 S CB -0.649 62.588 63.200 0.062 0.000 0.803 41 S HN 0.720 nan 8.310 nan 0.000 0.480 42 A N 1.356 124.199 122.820 0.039 0.000 1.872 42 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 42 A C 2.077 179.614 177.584 -0.078 0.000 1.187 42 A CA 0.951 53.002 52.037 0.024 0.000 0.614 42 A CB -0.680 18.182 19.000 -0.231 0.000 0.826 42 A HN 0.437 nan 8.150 nan 0.000 0.442 43 L N 0.204 121.285 121.223 -0.237 0.000 2.131 43 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 43 L C 1.885 178.572 176.870 -0.304 0.000 1.092 43 L CA 0.949 55.536 54.840 -0.422 0.000 0.759 43 L CB -0.574 41.127 42.059 -0.597 0.000 0.903 43 L HN 0.380 nan 8.230 nan 0.000 0.435 44 N N -0.572 118.015 118.700 -0.189 0.000 2.453 44 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 44 N C 1.848 177.313 175.510 -0.075 0.000 1.041 44 N CA 1.730 54.699 53.050 -0.135 0.000 0.900 44 N CB -0.336 38.104 38.487 -0.079 0.000 0.961 44 N HN 0.468 nan 8.380 nan 0.000 0.443 45 T N -2.278 112.263 114.554 -0.021 0.000 3.088 45 T HA 0.164 4.514 4.350 -0.000 0.000 0.259 45 T C 1.794 176.499 174.700 0.008 0.000 1.122 45 T CA 0.254 62.371 62.100 0.028 0.000 1.095 45 T CB -0.057 68.892 68.868 0.135 0.000 0.930 45 T HN 0.084 nan 8.240 nan 0.000 0.508 46 L N 1.136 122.331 121.223 -0.045 0.000 2.425 46 L HA 0.309 4.649 4.340 -0.000 0.000 0.215 46 L C 1.372 178.197 176.870 -0.076 0.000 1.065 46 L CA 0.458 55.274 54.840 -0.040 0.000 0.842 46 L CB -0.018 42.010 42.059 -0.051 0.000 1.033 46 L HN 0.430 nan 8.230 nan 0.000 0.474 47 T N -3.903 110.566 114.554 -0.142 0.000 2.865 47 T HA 0.266 4.616 4.350 -0.000 0.000 0.294 47 T C 0.088 174.716 174.700 -0.120 0.000 1.119 47 T CA -0.600 61.417 62.100 -0.139 0.000 1.007 47 T CB 1.759 70.494 68.868 -0.222 0.000 1.225 47 T HN 0.266 nan 8.240 nan 0.000 0.515 48 N N -0.872 117.779 118.700 -0.082 0.000 2.181 48 N HA 0.094 4.834 4.740 -0.000 0.000 0.207 48 N C 0.351 175.838 175.510 -0.039 0.000 1.182 48 N CA -0.695 52.321 53.050 -0.057 0.000 0.893 48 N CB 0.510 38.974 38.487 -0.038 0.000 1.032 48 N HN 0.552 nan 8.380 nan 0.000 0.513 64 L N 1.032 122.157 121.223 -0.163 0.000 2.453 64 L HA 0.485 4.825 4.340 -0.000 0.000 0.261 64 L C -0.156 176.638 176.870 -0.127 0.000 1.179 64 L CA -0.692 54.068 54.840 -0.134 0.000 0.813 64 L CB 0.250 42.241 42.059 -0.114 0.000 1.110 64 L HN 0.415 nan 8.230 nan 0.000 0.466 65 I N 1.947 122.444 120.570 -0.122 0.000 2.312 65 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 65 I C -0.363 175.673 176.117 -0.134 0.000 1.008 65 I CA -0.396 60.829 61.300 -0.126 0.000 1.226 65 I CB 0.827 38.742 38.000 -0.142 0.000 1.371 65 I HN 0.551 nan 8.210 nan 0.000 0.468 66 N N 7.339 125.956 118.700 -0.139 0.000 2.473 66 N HA 0.636 5.376 4.740 -0.000 0.000 0.291 66 N C -0.913 174.384 175.510 -0.355 0.000 1.083 66 N CA -0.463 52.424 53.050 -0.272 0.000 0.951 66 N CB 2.319 40.661 38.487 -0.242 0.000 1.164 66 N HN 0.281 nan 8.380 nan 0.000 0.480 67 L N 1.667 122.556 121.223 -0.557 0.000 2.401 67 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 67 L C -1.093 175.371 176.870 -0.676 0.000 0.991 67 L CA -0.557 54.050 54.840 -0.389 0.000 0.818 67 L CB 1.334 43.319 42.059 -0.123 0.000 1.321 67 L HN 0.358 nan 8.230 nan 0.000 0.413 68 F N -0.073 119.908 119.950 0.051 0.000 2.536 68 F HA 0.435 4.962 4.527 -0.000 0.000 0.322 68 F C 0.121 175.960 175.800 0.064 0.000 1.144 68 F CA -0.717 57.311 58.000 0.046 0.000 0.924 68 F CB 1.682 40.686 39.000 0.007 0.000 1.181 68 F HN 0.404 nan 8.300 nan 0.000 0.438 69 E N 2.110 122.433 120.200 0.205 0.000 2.130 69 E HA 0.312 4.662 4.350 -0.000 0.000 0.284 69 E C 0.650 177.301 176.600 0.085 0.000 1.018 69 E CA -0.335 56.150 56.400 0.143 0.000 0.817 69 E CB 1.253 31.044 29.700 0.152 0.000 1.078 69 E HN 0.657 nan 8.360 nan 0.000 0.396 70 V N 1.554 121.477 119.914 0.015 0.000 3.608 70 V HA 0.497 4.616 4.120 -0.000 0.000 0.269 70 V C 0.443 176.476 176.094 -0.102 0.000 1.245 70 V CA 0.690 62.959 62.300 -0.053 0.000 1.138 70 V CB -0.405 31.357 31.823 -0.102 0.000 0.841 70 V HN 0.529 nan 8.190 nan 0.000 0.451 71 A N -0.814 121.949 122.820 -0.094 0.000 2.536 71 A HA 0.456 4.776 4.320 -0.000 0.000 0.293 71 A C 0.349 177.917 177.584 -0.027 0.000 1.119 71 A CA 0.225 52.213 52.037 -0.082 0.000 0.654 71 A CB 0.116 19.027 19.000 -0.147 0.000 1.291 71 A HN 0.028 nan 8.150 nan 0.000 0.439 72 D N 0.315 120.709 120.400 -0.010 0.000 2.205 72 D HA -0.150 4.490 4.640 -0.000 0.000 0.190 72 D C 1.319 177.638 176.300 0.030 0.000 1.002 72 D CA 2.634 56.647 54.000 0.022 0.000 0.848 72 D CB -0.138 40.673 40.800 0.018 0.000 0.975 72 D HN 0.796 nan 8.370 nan 0.000 0.449 73 G N 0.122 108.934 108.800 0.020 0.000 4.547 73 G HA2 0.281 4.241 3.960 -0.000 0.000 0.301 73 G HA3 0.281 4.241 3.960 -0.000 0.000 0.301 73 G C -0.221 174.711 174.900 0.052 0.000 1.240 73 G CA -0.322 44.803 45.100 0.042 0.000 0.970 73 G HN 0.013 nan 8.290 nan 0.000 0.574 74 K N 1.131 121.528 120.400 -0.004 0.000 2.545 74 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 74 K C -0.468 176.124 176.600 -0.014 0.000 0.948 74 K CA -0.601 55.641 56.287 -0.075 0.000 0.827 74 K CB 2.351 34.549 32.500 -0.504 0.000 1.128 74 K HN 0.175 nan 8.250 nan 0.000 0.429 75 R N 2.319 122.957 120.500 0.229 0.000 2.807 75 R HA 0.566 4.906 4.340 -0.000 0.000 0.276 75 R C -0.669 175.909 176.300 0.464 0.000 0.979 75 R CA -0.963 55.303 56.100 0.276 0.000 0.928 75 R CB 1.603 32.032 30.300 0.216 0.000 1.191 75 R HN 0.309 nan 8.270 nan 0.000 0.471 76 L N 1.656 123.137 121.223 0.429 0.000 2.317 76 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 76 L C -0.702 176.421 176.870 0.421 0.000 1.024 76 L CA -1.161 53.976 54.840 0.494 0.000 0.810 76 L CB 1.992 44.277 42.059 0.377 0.000 1.240 76 L HN 0.262 nan 8.230 nan 0.000 0.427 77 V N 1.286 121.449 119.914 0.414 0.000 2.444 77 V HA 0.236 4.356 4.120 -0.000 0.000 0.294 77 V C -0.710 175.547 176.094 0.272 0.000 1.022 77 V CA -0.550 61.908 62.300 0.263 0.000 0.850 77 V CB 1.940 33.871 31.823 0.179 0.000 0.992 77 V HN 0.629 nan 8.190 nan 0.000 0.426 78 D N 5.149 125.659 120.400 0.184 0.000 2.428 78 D HA 0.358 4.998 4.640 -0.000 0.000 0.221 78 D C -0.270 176.051 176.300 0.036 0.000 1.123 78 D CA -0.141 53.950 54.000 0.152 0.000 0.869 78 D CB 0.737 41.654 40.800 0.195 0.000 1.032 78 D HN 0.394 nan 8.370 nan 0.000 0.506 79 L N 5.331 126.572 121.223 0.030 0.000 2.349 79 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 79 L C -1.648 175.211 176.870 -0.018 0.000 1.115 79 L CA -1.751 53.064 54.840 -0.041 0.000 0.820 79 L CB 0.890 42.937 42.059 -0.021 0.000 1.135 79 L HN 0.271 nan 8.230 nan 0.000 0.445 80 P HA -0.037 nan 4.420 nan 0.000 0.262 80 P C 0.120 177.385 177.300 -0.058 0.000 1.182 80 P CA -0.088 62.960 63.100 -0.087 0.000 0.761 80 P CB 0.409 32.014 31.700 -0.159 0.000 0.795 81 G N 2.978 111.711 108.800 -0.112 0.000 2.391 81 G HA2 0.055 4.014 3.960 -0.000 0.000 0.234 81 G HA3 0.055 4.014 3.960 -0.000 0.000 0.234 81 G C 0.026 174.864 174.900 -0.105 0.000 1.284 81 G CA -0.398 44.580 45.100 -0.204 0.000 0.873 81 G HN 0.596 nan 8.290 nan 0.000 0.549 82 Y N 0.678 121.015 120.300 0.060 0.000 2.746 82 Y HA 0.529 5.079 4.550 -0.000 0.000 0.312 82 Y C 1.120 177.084 175.900 0.106 0.000 1.117 82 Y CA -1.383 56.781 58.100 0.107 0.000 1.324 82 Y CB -0.482 38.054 38.460 0.128 0.000 1.173 82 Y HN 0.516 nan 8.280 nan 0.000 0.529 91 M N -0.389 119.084 119.600 -0.211 0.000 2.180 91 M HA 0.222 4.702 4.480 -0.000 0.000 0.266 91 M C 1.503 177.420 176.300 -0.639 0.000 1.200 91 M CA 0.032 55.093 55.300 -0.399 0.000 1.101 91 M CB 0.713 33.118 32.600 -0.326 0.000 1.769 91 M HN -0.180 nan 8.290 nan 0.000 0.609 92 K N 0.616 120.818 120.400 -0.331 0.000 2.243 92 K HA 0.164 4.483 4.320 -0.000 0.000 0.201 92 K C 1.872 178.425 176.600 -0.079 0.000 1.051 92 K CA 0.451 56.642 56.287 -0.160 0.000 0.970 92 K CB -0.046 32.487 32.500 0.055 0.000 0.755 92 K HN 0.179 nan 8.250 nan 0.000 0.465 93 R N 1.436 121.878 120.500 -0.097 0.000 2.103 93 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 93 R C 2.154 178.441 176.300 -0.020 0.000 1.142 93 R CA 1.309 57.392 56.100 -0.028 0.000 0.960 93 R CB -0.267 30.008 30.300 -0.042 0.000 0.858 93 R HN 0.259 nan 8.270 nan 0.000 0.439 94 K N -0.288 120.029 120.400 -0.138 0.000 2.002 94 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 94 K C 2.019 178.667 176.600 0.079 0.000 1.048 94 K CA 1.397 57.624 56.287 -0.100 0.000 0.930 94 K CB -0.148 32.197 32.500 -0.259 0.000 0.714 94 K HN 0.149 nan 8.250 nan 0.000 0.438 95 W N 1.656 122.994 121.300 0.063 0.000 2.363 95 W HA -0.098 4.562 4.660 -0.000 0.000 0.296 95 W C 2.093 178.676 176.519 0.107 0.000 1.212 95 W CA 0.613 58.003 57.345 0.075 0.000 1.260 95 W CB -0.974 28.535 29.460 0.082 0.000 1.131 95 W HN 0.340 nan 8.180 nan 0.000 0.530 96 Q N -0.116 119.888 119.800 0.341 0.000 2.170 96 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 96 Q C 2.314 178.495 176.000 0.302 0.000 0.976 96 Q CA 1.315 57.315 55.803 0.328 0.000 0.858 96 Q CB -0.421 28.482 28.738 0.274 0.000 0.907 96 Q HN 0.247 nan 8.270 nan 0.000 0.433 97 R N 0.406 121.018 120.500 0.187 0.000 2.092 97 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 97 R C 2.157 178.447 176.300 -0.016 0.000 1.119 97 R CA 1.117 57.250 56.100 0.055 0.000 0.970 97 R CB -0.186 30.143 30.300 0.047 0.000 0.864 97 R HN 0.246 nan 8.270 nan 0.000 0.440 98 A N 0.968 123.836 122.820 0.081 0.000 1.933 98 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 98 A C 2.136 179.753 177.584 0.055 0.000 1.175 98 A CA 1.120 53.202 52.037 0.075 0.000 0.628 98 A CB -0.457 18.625 19.000 0.137 0.000 0.814 98 A HN 0.307 nan 8.150 nan 0.000 0.444 99 L N -0.791 120.485 121.223 0.088 0.000 2.046 99 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 99 L C 2.839 179.689 176.870 -0.033 0.000 1.077 99 L CA 1.183 56.096 54.840 0.121 0.000 0.747 99 L CB -0.825 41.390 42.059 0.259 0.000 0.896 99 L HN 0.469 nan 8.230 nan 0.000 0.432 100 G N -0.657 107.869 108.800 -0.456 0.000 2.408 100 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.217 100 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.217 100 G C 1.479 176.060 174.900 -0.532 0.000 1.150 100 G CA 0.727 45.192 45.100 -1.058 0.000 0.776 100 G HN 0.454 nan 8.290 nan 0.000 0.542 101 E N -0.699 119.320 120.200 -0.302 0.000 2.110 101 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 101 E C 2.004 178.553 176.600 -0.083 0.000 0.988 101 E CA 0.841 57.142 56.400 -0.165 0.000 0.804 101 E CB -0.299 29.354 29.700 -0.079 0.000 0.745 101 E HN 0.539 nan 8.360 nan 0.000 0.458 102 Y N 1.193 121.420 120.300 -0.123 0.000 2.114 102 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 102 Y C 1.938 177.787 175.900 -0.085 0.000 1.143 102 Y CA 1.760 59.817 58.100 -0.072 0.000 1.135 102 Y CB -0.350 38.092 38.460 -0.030 0.000 0.980 102 Y HN 0.008 nan 8.280 nan 0.000 0.499 103 L N 0.310 121.444 121.223 -0.149 0.000 2.079 103 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 103 L C 2.560 179.277 176.870 -0.254 0.000 1.081 103 L CA 2.074 56.781 54.840 -0.222 0.000 0.752 103 L CB -0.555 41.474 42.059 -0.050 0.000 0.896 103 L HN 0.370 nan 8.230 nan 0.000 0.433 104 E N 0.251 120.310 120.200 -0.235 0.000 2.170 104 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 104 E C 1.964 178.458 176.600 -0.178 0.000 0.981 104 E CA 0.720 57.003 56.400 -0.195 0.000 0.830 104 E CB 0.290 29.871 29.700 -0.199 0.000 0.775 104 E HN 0.419 nan 8.360 nan 0.000 0.470 105 K N -0.119 120.167 120.400 -0.189 0.000 2.308 105 K HA 0.088 4.407 4.320 -0.000 0.000 0.197 105 K C 0.639 177.131 176.600 -0.180 0.000 1.049 105 K CA -0.238 55.958 56.287 -0.152 0.000 0.991 105 K CB 0.324 32.762 32.500 -0.103 0.000 0.836 105 K HN -0.189 nan 8.250 nan 0.000 0.500 106 R N 2.764 123.082 120.500 -0.304 0.000 2.413 106 R HA -0.029 4.311 4.340 -0.000 0.000 0.333 106 R C 0.677 176.840 176.300 -0.229 0.000 1.074 106 R CA 0.499 56.409 56.100 -0.317 0.000 0.982 106 R CB -0.084 29.808 30.300 -0.681 0.000 0.981 106 R HN 0.188 nan 8.270 nan 0.000 0.452 107 Q N 1.150 120.869 119.800 -0.136 0.000 2.167 107 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 107 Q C 1.304 177.252 176.000 -0.086 0.000 0.970 107 Q CA 1.800 57.543 55.803 -0.100 0.000 0.855 107 Q CB 0.138 28.837 28.738 -0.064 0.000 0.911 107 Q HN 0.759 nan 8.270 nan 0.000 0.438 108 S N 0.087 115.747 115.700 -0.067 0.000 2.562 108 S HA 0.030 4.500 4.470 -0.000 0.000 0.221 108 S C 0.624 175.195 174.600 -0.049 0.000 0.975 108 S CA -0.359 57.824 58.200 -0.028 0.000 0.918 108 S CB -0.089 63.124 63.200 0.022 0.000 0.772 108 S HN 0.194 nan 8.310 nan 0.000 0.531 109 L N 2.704 123.851 121.223 -0.126 0.000 2.500 109 L HA 0.281 4.620 4.340 -0.000 0.000 0.272 109 L C 0.678 177.417 176.870 -0.219 0.000 1.149 109 L CA 0.555 55.293 54.840 -0.170 0.000 0.897 109 L CB 0.361 42.245 42.059 -0.291 0.000 1.178 109 L HN 0.115 nan 8.230 nan 0.000 0.473 110 Q N 4.388 124.025 119.800 -0.272 0.000 2.217 110 Q HA 0.465 4.805 4.340 -0.000 0.000 0.217 110 Q C 0.314 175.810 176.000 -0.840 0.000 0.844 110 Q CA 0.458 56.019 55.803 -0.403 0.000 0.957 110 Q CB 1.316 29.894 28.738 -0.266 0.000 1.127 110 Q HN 0.833 nan 8.270 nan 0.000 0.503 111 G N 0.673 108.945 108.800 -0.880 0.000 2.411 111 G HA2 0.437 4.396 3.960 -0.000 0.000 0.295 111 G HA3 0.437 4.396 3.960 -0.000 0.000 0.295 111 G C -2.419 171.992 174.900 -0.815 0.000 1.542 111 G CA -0.655 43.546 45.100 -1.498 0.000 0.814 111 G HN 0.006 nan 8.290 nan 0.000 0.557 112 L N 0.813 121.661 121.223 -0.625 0.000 2.410 112 L HA 0.821 5.160 4.340 -0.000 0.000 0.270 112 L C -0.918 175.867 176.870 -0.143 0.000 0.983 112 L CA -0.825 53.859 54.840 -0.260 0.000 0.822 112 L CB 2.312 44.289 42.059 -0.136 0.000 1.285 112 L HN 0.457 nan 8.230 nan 0.000 0.409 113 V N 5.767 125.524 119.914 -0.262 0.000 2.328 113 V HA 0.456 4.576 4.120 -0.000 0.000 0.278 113 V C -0.376 175.630 176.094 -0.146 0.000 1.021 113 V CA -0.641 61.490 62.300 -0.281 0.000 0.838 113 V CB 1.516 32.869 31.823 -0.784 0.000 0.999 113 V HN 0.521 nan 8.190 nan 0.000 0.447 114 V N 7.009 126.887 119.914 -0.060 0.000 2.350 114 V HA 0.426 4.546 4.120 -0.000 0.000 0.276 114 V C -0.190 175.899 176.094 -0.007 0.000 1.028 114 V CA -0.466 61.838 62.300 0.005 0.000 0.860 114 V CB 1.357 33.188 31.823 0.014 0.000 0.990 114 V HN 0.620 nan 8.190 nan 0.000 0.453 115 L N 7.034 128.260 121.223 0.005 0.000 2.275 115 L HA 0.711 5.051 4.340 -0.000 0.000 0.288 115 L C 0.016 176.882 176.870 -0.006 0.000 1.046 115 L CA 0.101 54.927 54.840 -0.023 0.000 0.805 115 L CB 1.265 43.300 42.059 -0.040 0.000 1.193 115 L HN 0.722 nan 8.230 nan 0.000 0.426 116 M N 0.211 119.804 119.600 -0.012 0.000 2.446 116 M HA 0.518 4.998 4.480 -0.000 0.000 0.294 116 M C -1.198 175.062 176.300 -0.067 0.000 1.158 116 M CA -0.791 54.498 55.300 -0.019 0.000 0.899 116 M CB 2.148 34.755 32.600 0.011 0.000 1.687 116 M HN 0.337 nan 8.290 nan 0.000 0.455 117 D N 2.386 122.689 120.400 -0.161 0.000 2.417 117 D HA 0.101 4.741 4.640 -0.000 0.000 0.250 117 D C 0.681 176.822 176.300 -0.265 0.000 1.166 117 D CA 0.235 54.069 54.000 -0.276 0.000 0.881 117 D CB 1.247 41.676 40.800 -0.618 0.000 1.164 117 D HN 0.872 nan 8.370 nan 0.000 0.467 118 I N 4.144 124.634 120.570 -0.133 0.000 2.530 118 I HA -0.244 3.926 4.170 -0.000 0.000 0.257 118 I C 1.962 178.034 176.117 -0.076 0.000 1.179 118 I CA 0.986 62.245 61.300 -0.070 0.000 1.440 118 I CB 0.182 38.171 38.000 -0.018 0.000 1.087 118 I HN 0.340 nan 8.210 nan 0.000 0.440 119 R N -0.107 120.313 120.500 -0.133 0.000 2.240 119 R HA 0.012 4.352 4.340 -0.000 0.000 0.203 119 R C 0.037 176.392 176.300 0.093 0.000 1.011 119 R CA 0.689 56.788 56.100 -0.001 0.000 1.007 119 R CB 0.020 30.384 30.300 0.107 0.000 0.911 119 R HN 0.570 nan 8.270 nan 0.000 0.468 120 H N -1.725 117.366 119.070 0.035 0.000 2.696 120 H HA 0.301 4.857 4.556 -0.000 0.000 0.221 120 H C -3.043 172.312 175.328 0.044 0.000 1.399 120 H CA -2.274 53.796 56.048 0.037 0.000 1.408 120 H CB 0.387 30.170 29.762 0.035 0.000 1.853 120 H HN -0.046 nan 8.280 nan 0.000 0.546 121 P HA 0.237 nan 4.420 nan 0.000 0.280 121 P C 0.774 178.117 177.300 0.071 0.000 1.272 121 P CA -0.614 62.504 63.100 0.029 0.000 0.819 121 P CB 2.042 33.748 31.700 0.010 0.000 1.122 122 L N -3.340 117.926 121.223 0.073 0.000 3.608 122 L HA -0.194 4.146 4.340 -0.000 0.000 0.422 122 L C 0.374 177.295 176.870 0.085 0.000 1.260 122 L CA 0.414 55.305 54.840 0.085 0.000 0.889 122 L CB -1.298 40.816 42.059 0.092 0.000 1.821 122 L HN 0.484 nan 8.230 nan 0.000 0.884 123 K N 0.421 120.879 120.400 0.097 0.000 2.180 123 K HA 0.036 4.355 4.320 -0.000 0.000 0.251 123 K C 1.278 177.909 176.600 0.052 0.000 1.014 123 K CA -0.093 56.248 56.287 0.090 0.000 0.913 123 K CB 0.433 33.010 32.500 0.127 0.000 1.008 123 K HN 0.141 nan 8.250 nan 0.000 0.490 124 D N 1.156 121.572 120.400 0.026 0.000 2.133 124 D HA -0.201 4.439 4.640 -0.000 0.000 0.192 124 D C 1.581 177.827 176.300 -0.091 0.000 1.001 124 D CA 1.491 55.477 54.000 -0.022 0.000 0.844 124 D CB 0.337 41.122 40.800 -0.025 0.000 0.944 124 D HN 0.333 nan 8.370 nan 0.000 0.447 125 L N 0.477 121.644 121.223 -0.093 0.000 2.093 125 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 125 L C 2.266 178.920 176.870 -0.360 0.000 1.085 125 L CA 0.913 55.580 54.840 -0.289 0.000 0.755 125 L CB -0.392 41.487 42.059 -0.300 0.000 0.904 125 L HN -0.024 nan 8.230 nan 0.000 0.435 126 D N -0.041 120.311 120.400 -0.081 0.000 2.104 126 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 126 D C 2.282 178.519 176.300 -0.104 0.000 0.994 126 D CA 1.219 55.219 54.000 -0.000 0.000 0.830 126 D CB -0.175 40.684 40.800 0.097 0.000 0.959 126 D HN 0.419 nan 8.370 nan 0.000 0.452 127 Q N 0.017 119.780 119.800 -0.062 0.000 2.124 127 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 127 Q C 2.124 178.036 176.000 -0.146 0.000 0.977 127 Q CA 0.989 56.788 55.803 -0.006 0.000 0.850 127 Q CB -0.107 28.732 28.738 0.169 0.000 0.901 127 Q HN 0.166 nan 8.270 nan 0.000 0.429 128 Q N 0.541 120.161 119.800 -0.301 0.000 2.084 128 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 128 Q C 1.958 177.566 176.000 -0.654 0.000 0.978 128 Q CA 1.473 56.905 55.803 -0.618 0.000 0.844 128 Q CB -0.021 28.232 28.738 -0.809 0.000 0.898 128 Q HN 0.250 nan 8.270 nan 0.000 0.426 129 M N -0.473 118.888 119.600 -0.399 0.000 2.117 129 M HA -0.117 4.362 4.480 -0.000 0.000 0.262 129 M C 2.195 178.446 176.300 -0.082 0.000 1.065 129 M CA 1.340 56.579 55.300 -0.102 0.000 1.114 129 M CB -0.818 31.752 32.600 -0.051 0.000 1.361 129 M HN 0.292 nan 8.290 nan 0.000 0.408 130 I N -0.296 120.127 120.570 -0.244 0.000 2.202 130 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 130 I C 2.517 178.445 176.117 -0.314 0.000 1.091 130 I CA 1.261 62.332 61.300 -0.382 0.000 1.368 130 I CB -0.466 37.044 38.000 -0.817 0.000 1.058 130 I HN 0.385 nan 8.210 nan 0.000 0.410 131 E N 0.663 120.716 120.200 -0.246 0.000 2.058 131 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 131 E C 2.201 178.864 176.600 0.106 0.000 0.997 131 E CA 1.534 57.951 56.400 0.028 0.000 0.801 131 E CB -0.098 29.645 29.700 0.072 0.000 0.746 131 E HN 0.406 nan 8.360 nan 0.000 0.450 132 W N 0.489 121.772 121.300 -0.029 0.000 2.358 132 W HA -0.067 4.592 4.660 -0.000 0.000 0.303 132 W C 2.504 178.993 176.519 -0.051 0.000 1.208 132 W CA 1.197 58.524 57.345 -0.030 0.000 1.274 132 W CB -1.165 28.276 29.460 -0.031 0.000 1.138 132 W HN 0.258 nan 8.180 nan 0.000 0.515 133 A N -0.037 122.880 122.820 0.162 0.000 1.877 133 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 133 A C 2.220 179.805 177.584 0.002 0.000 1.186 133 A CA 2.404 54.460 52.037 0.031 0.000 0.620 133 A CB -1.111 17.870 19.000 -0.032 0.000 0.822 133 A HN 0.027 nan 8.150 nan 0.000 0.443 134 V N 0.840 120.759 119.914 0.009 0.000 2.332 134 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 134 V C 1.992 178.111 176.094 0.043 0.000 1.055 134 V CA 2.324 64.637 62.300 0.022 0.000 1.038 134 V CB -0.777 31.080 31.823 0.056 0.000 0.651 134 V HN 0.521 nan 8.190 nan 0.000 0.450 135 D N -0.367 120.080 120.400 0.077 0.000 2.310 135 D HA -0.065 4.575 4.640 -0.000 0.000 0.212 135 D C 1.942 178.259 176.300 0.029 0.000 0.965 135 D CA 1.023 55.066 54.000 0.070 0.000 0.879 135 D CB 0.045 40.915 40.800 0.117 0.000 0.921 135 D HN 0.370 nan 8.370 nan 0.000 0.510 136 S N -0.043 115.662 115.700 0.008 0.000 2.582 136 S HA 0.063 4.533 4.470 -0.000 0.000 0.234 136 S C 0.093 174.659 174.600 -0.057 0.000 0.961 136 S CA -0.382 57.795 58.200 -0.038 0.000 0.953 136 S CB -0.269 62.889 63.200 -0.070 0.000 0.800 136 S HN 0.256 nan 8.310 nan 0.000 0.471 137 N N 0.855 119.531 118.700 -0.039 0.000 2.725 137 N HA -0.161 4.578 4.740 -0.000 0.000 0.249 137 N C -0.890 174.565 175.510 -0.091 0.000 1.103 137 N CA 0.364 53.385 53.050 -0.050 0.000 0.707 137 N CB -1.170 37.289 38.487 -0.047 0.000 1.043 137 N HN 0.425 nan 8.380 nan 0.000 0.553 138 I N 0.598 121.102 120.570 -0.111 0.000 2.354 138 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 138 I C 0.865 176.868 176.117 -0.190 0.000 0.989 138 I CA -0.766 60.418 61.300 -0.193 0.000 1.188 138 I CB 1.400 39.275 38.000 -0.209 0.000 1.342 138 I HN 0.126 nan 8.210 nan 0.000 0.457 139 A N 6.393 129.057 122.820 -0.260 0.000 2.445 139 A HA 0.547 4.867 4.320 -0.000 0.000 0.242 139 A C -0.234 177.277 177.584 -0.121 0.000 1.075 139 A CA -0.107 51.862 52.037 -0.113 0.000 0.777 139 A CB 0.387 19.417 19.000 0.049 0.000 1.013 139 A HN 0.497 nan 8.150 nan 0.000 0.493 140 V N 2.167 122.128 119.914 0.078 0.000 2.735 140 V HA 0.542 4.662 4.120 -0.000 0.000 0.310 140 V C -0.801 175.410 176.094 0.195 0.000 1.061 140 V CA -0.550 61.799 62.300 0.082 0.000 0.913 140 V CB 1.611 33.411 31.823 -0.039 0.000 1.005 140 V HN 0.848 nan 8.190 nan 0.000 0.428 141 L N 5.248 126.584 121.223 0.189 0.000 2.372 141 L HA 0.713 5.053 4.340 -0.000 0.000 0.274 141 L C -0.760 176.108 176.870 -0.003 0.000 0.988 141 L CA -0.071 54.815 54.840 0.076 0.000 0.833 141 L CB 1.771 43.836 42.059 0.010 0.000 1.236 141 L HN 0.438 nan 8.230 nan 0.000 0.410 142 V N 6.365 126.270 119.914 -0.015 0.000 2.439 142 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 142 V C -0.002 176.078 176.094 -0.023 0.000 1.039 142 V CA -0.453 61.832 62.300 -0.024 0.000 0.913 142 V CB 1.472 33.285 31.823 -0.017 0.000 0.983 142 V HN 0.599 nan 8.190 nan 0.000 0.460 143 L N 5.976 127.176 121.223 -0.038 0.000 2.319 143 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 143 L C -0.544 176.330 176.870 0.007 0.000 1.005 143 L CA -0.476 54.346 54.840 -0.030 0.000 0.828 143 L CB 1.650 43.611 42.059 -0.164 0.000 1.227 143 L HN 0.455 nan 8.230 nan 0.000 0.415 144 L N 3.971 125.225 121.223 0.052 0.000 2.334 144 L HA 0.236 4.576 4.340 -0.000 0.000 0.286 144 L C 0.878 177.805 176.870 0.096 0.000 1.108 144 L CA -0.344 54.522 54.840 0.044 0.000 0.875 144 L CB 0.504 42.584 42.059 0.036 0.000 1.246 144 L HN 0.655 nan 8.230 nan 0.000 0.439 145 T N -0.430 114.175 114.554 0.085 0.000 2.788 145 T HA 0.206 4.556 4.350 -0.000 0.000 0.287 145 T C 0.754 175.504 174.700 0.083 0.000 1.007 145 T CA -0.740 61.455 62.100 0.158 0.000 1.005 145 T CB 0.966 69.910 68.868 0.127 0.000 1.012 145 T HN 0.503 nan 8.240 nan 0.000 0.530 146 K N -0.941 119.516 120.400 0.096 0.000 3.069 146 K HA -0.207 4.113 4.320 -0.000 0.000 0.267 146 K C 1.300 177.911 176.600 0.020 0.000 1.082 146 K CA 0.774 57.084 56.287 0.040 0.000 0.782 146 K CB -2.115 30.399 32.500 0.023 0.000 1.230 146 K HN 0.921 nan 8.250 nan 0.000 0.488 147 A N 0.786 123.620 122.820 0.024 0.000 2.019 147 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 147 A C 1.803 179.383 177.584 -0.007 0.000 1.164 147 A CA 2.039 54.081 52.037 0.009 0.000 0.644 147 A CB -0.391 18.616 19.000 0.012 0.000 0.805 147 A HN 0.630 nan 8.150 nan 0.000 0.449 148 D N -0.954 119.435 120.400 -0.018 0.000 2.348 148 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 148 D C 1.499 177.794 176.300 -0.008 0.000 0.970 148 D CA 0.749 54.736 54.000 -0.022 0.000 0.889 148 D CB 0.010 40.789 40.800 -0.035 0.000 0.912 148 D HN 0.192 nan 8.370 nan 0.000 0.524 149 K N -0.125 120.276 120.400 0.001 0.000 2.432 149 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 149 K C 0.371 176.977 176.600 0.010 0.000 1.038 149 K CA 0.175 56.467 56.287 0.009 0.000 0.986 149 K CB 0.436 32.946 32.500 0.018 0.000 0.782 149 K HN 0.354 nan 8.250 nan 0.000 0.485 150 L N 0.363 121.590 121.223 0.007 0.000 2.334 150 L HA 0.391 4.730 4.340 -0.000 0.000 0.273 150 L C -0.014 176.858 176.870 0.004 0.000 1.013 150 L CA -0.979 53.866 54.840 0.009 0.000 0.816 150 L CB 1.729 43.794 42.059 0.010 0.000 1.278 150 L HN -0.110 nan 8.230 nan 0.000 0.431 151 A N 1.043 123.866 122.820 0.005 0.000 2.386 151 A HA 0.191 4.511 4.320 -0.000 0.000 0.248 151 A C 1.320 178.905 177.584 0.002 0.000 1.082 151 A CA 0.385 52.423 52.037 0.003 0.000 0.789 151 A CB 0.881 19.884 19.000 0.004 0.000 1.025 151 A HN 0.857 nan 8.150 nan 0.000 0.490 152 S N 1.586 117.285 115.700 -0.000 0.000 2.393 152 S HA -0.208 4.262 4.470 -0.000 0.000 0.234 152 S C 1.901 176.503 174.600 0.002 0.000 1.064 152 S CA 2.684 60.883 58.200 -0.001 0.000 1.088 152 S CB -0.738 62.460 63.200 -0.002 0.000 0.939 152 S HN 1.173 nan 8.310 nan 0.000 0.448 153 G N 0.125 108.927 108.800 0.003 0.000 2.402 153 G HA2 0.089 4.049 3.960 -0.000 0.000 0.216 153 G HA3 0.089 4.049 3.960 -0.000 0.000 0.216 153 G C 1.666 176.570 174.900 0.007 0.000 1.162 153 G CA 0.902 46.005 45.100 0.005 0.000 0.777 153 G HN 0.721 nan 8.290 nan 0.000 0.539 154 A N 0.473 123.298 122.820 0.008 0.000 1.929 154 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 154 A C 2.286 179.877 177.584 0.011 0.000 1.176 154 A CA 1.620 53.663 52.037 0.011 0.000 0.628 154 A CB -0.412 18.596 19.000 0.013 0.000 0.816 154 A HN 0.333 nan 8.150 nan 0.000 0.444 155 R N -0.192 120.314 120.500 0.009 0.000 2.080 155 R HA -0.225 4.114 4.340 -0.000 0.000 0.236 155 R C 2.188 178.495 176.300 0.011 0.000 1.137 155 R CA 2.133 58.239 56.100 0.009 0.000 0.943 155 R CB -0.231 30.072 30.300 0.005 0.000 0.846 155 R HN 0.334 nan 8.270 nan 0.000 0.431 156 K N 0.333 120.738 120.400 0.009 0.000 2.097 156 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 156 K C 1.779 178.387 176.600 0.012 0.000 1.049 156 K CA 1.683 57.976 56.287 0.010 0.000 0.933 156 K CB -0.380 32.125 32.500 0.007 0.000 0.717 156 K HN 0.316 nan 8.250 nan 0.000 0.442 157 A N 0.504 123.331 122.820 0.012 0.000 1.877 157 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 157 A C 2.094 179.688 177.584 0.016 0.000 1.186 157 A CA 1.569 53.614 52.037 0.013 0.000 0.620 157 A CB -0.567 18.441 19.000 0.013 0.000 0.822 157 A HN 0.368 nan 8.150 nan 0.000 0.443 158 Q N -0.939 118.872 119.800 0.017 0.000 2.084 158 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 158 Q C 2.148 178.162 176.000 0.022 0.000 0.978 158 Q CA 1.434 57.249 55.803 0.020 0.000 0.844 158 Q CB -0.710 28.038 28.738 0.018 0.000 0.898 158 Q HN 0.589 nan 8.270 nan 0.000 0.426 159 L N 1.549 122.784 121.223 0.020 0.000 2.012 159 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 159 L C 1.547 178.431 176.870 0.024 0.000 1.073 159 L CA 1.950 56.803 54.840 0.023 0.000 0.748 159 L CB -0.836 41.235 42.059 0.020 0.000 0.891 159 L HN 0.230 nan 8.230 nan 0.000 0.431 160 N N -1.335 117.377 118.700 0.020 0.000 2.166 160 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 160 N C 1.890 177.414 175.510 0.023 0.000 1.019 160 N CA 1.302 54.364 53.050 0.020 0.000 0.856 160 N CB -0.250 38.247 38.487 0.016 0.000 0.993 160 N HN 0.401 nan 8.380 nan 0.000 0.426 161 M N 1.253 120.868 119.600 0.024 0.000 2.099 161 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 161 M C 1.833 178.155 176.300 0.036 0.000 1.067 161 M CA 1.484 56.800 55.300 0.026 0.000 1.124 161 M CB -0.385 32.230 32.600 0.025 0.000 1.353 161 M HN -0.038 nan 8.290 nan 0.000 0.410 162 V N 0.647 120.585 119.914 0.040 0.000 2.407 162 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 162 V C 2.464 178.595 176.094 0.062 0.000 1.055 162 V CA 1.705 64.038 62.300 0.054 0.000 1.049 162 V CB -0.889 30.962 31.823 0.047 0.000 0.662 162 V HN 0.492 nan 8.190 nan 0.000 0.455 163 R N -0.336 120.192 120.500 0.048 0.000 2.081 163 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 163 R C 2.424 178.755 176.300 0.052 0.000 1.131 163 R CA 1.362 57.491 56.100 0.048 0.000 0.960 163 R CB -0.239 30.082 30.300 0.034 0.000 0.856 163 R HN 0.512 nan 8.270 nan 0.000 0.436 164 E N 0.486 120.710 120.200 0.040 0.000 2.047 164 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 164 E C 2.029 178.650 176.600 0.035 0.000 0.987 164 E CA 1.289 57.707 56.400 0.031 0.000 0.799 164 E CB -0.255 29.457 29.700 0.019 0.000 0.752 164 E HN 0.313 nan 8.360 nan 0.000 0.449 165 A N 1.129 123.976 122.820 0.045 0.000 1.908 165 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 165 A C 2.562 180.201 177.584 0.093 0.000 1.181 165 A CA 1.437 53.501 52.037 0.045 0.000 0.627 165 A CB -0.771 18.269 19.000 0.067 0.000 0.818 165 A HN 0.149 nan 8.150 nan 0.000 0.445 166 V N 0.162 120.184 119.914 0.181 0.000 2.867 166 V HA -0.189 3.930 4.120 -0.000 0.000 0.260 166 V C 2.297 178.561 176.094 0.283 0.000 1.099 166 V CA 1.536 64.041 62.300 0.341 0.000 1.122 166 V CB -0.565 31.382 31.823 0.206 0.000 0.708 166 V HN 0.582 nan 8.190 nan 0.000 0.490 167 L N -0.179 121.116 121.223 0.121 0.000 2.362 167 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 167 L C 2.482 179.365 176.870 0.022 0.000 1.134 167 L CA 1.052 55.936 54.840 0.074 0.000 0.807 167 L CB -0.598 41.483 42.059 0.036 0.000 0.927 167 L HN 0.376 nan 8.230 nan 0.000 0.447 168 A N -0.610 122.165 122.820 -0.075 0.000 2.168 168 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 168 A C 1.773 179.174 177.584 -0.304 0.000 1.152 168 A CA 0.862 52.761 52.037 -0.229 0.000 0.716 168 A CB -0.520 18.261 19.000 -0.366 0.000 0.794 168 A HN 0.363 nan 8.150 nan 0.000 0.465 169 F N -0.531 119.416 119.950 -0.005 0.000 2.664 169 F HA 0.102 4.629 4.527 -0.000 0.000 0.296 169 F C 0.722 176.522 175.800 0.000 0.000 1.125 169 F CA 0.665 58.662 58.000 -0.006 0.000 1.444 169 F CB -0.554 38.443 39.000 -0.006 0.000 1.114 169 F HN 0.317 nan 8.300 nan 0.000 0.576 170 N N -0.065 118.723 118.700 0.146 0.000 2.738 170 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 170 N C 0.089 175.658 175.510 0.099 0.000 1.047 170 N CA -0.041 53.064 53.050 0.091 0.000 0.707 170 N CB -1.283 37.237 38.487 0.055 0.000 0.937 170 N HN 0.491 nan 8.380 nan 0.000 0.545 171 G N -0.281 108.588 108.800 0.115 0.000 3.243 171 G HA2 0.436 4.396 3.960 -0.000 0.000 0.248 171 G HA3 0.436 4.396 3.960 -0.000 0.000 0.248 171 G C -1.522 173.416 174.900 0.064 0.000 1.267 171 G CA -0.266 44.881 45.100 0.078 0.000 0.906 171 G HN 0.115 nan 8.290 nan 0.000 0.592 172 D N 0.515 120.945 120.400 0.050 0.000 2.505 172 D HA 0.413 5.053 4.640 -0.000 0.000 0.242 172 D C -0.601 175.738 176.300 0.064 0.000 1.136 172 D CA -0.217 53.819 54.000 0.061 0.000 0.954 172 D CB 0.576 41.418 40.800 0.070 0.000 1.002 172 D HN 0.058 nan 8.370 nan 0.000 0.512 173 V N 4.089 124.037 119.914 0.056 0.000 2.326 173 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 173 V C 0.199 176.318 176.094 0.043 0.000 1.015 173 V CA -0.812 61.511 62.300 0.038 0.000 0.823 173 V CB 1.271 33.101 31.823 0.012 0.000 1.009 173 V HN 0.401 nan 8.190 nan 0.000 0.436 174 Q N 3.510 123.335 119.800 0.042 0.000 2.241 174 Q HA 0.690 5.030 4.340 -0.000 0.000 0.254 174 Q C -1.391 174.615 176.000 0.010 0.000 0.917 174 Q CA -0.406 55.408 55.803 0.020 0.000 0.919 174 Q CB 2.031 30.767 28.738 -0.004 0.000 1.237 174 Q HN 0.583 nan 8.270 nan 0.000 0.434 175 V N 3.704 123.624 119.914 0.011 0.000 2.604 175 V HA 0.541 4.661 4.120 -0.000 0.000 0.305 175 V C -0.652 175.451 176.094 0.015 0.000 1.043 175 V CA -0.725 61.583 62.300 0.013 0.000 0.888 175 V CB 1.887 33.724 31.823 0.024 0.000 0.995 175 V HN 0.811 nan 8.190 nan 0.000 0.429 176 E N 0.924 121.138 120.200 0.024 0.000 2.390 176 E HA 0.370 4.719 4.350 -0.000 0.000 0.277 176 E C -0.799 175.846 176.600 0.074 0.000 0.939 176 E CA -0.643 55.782 56.400 0.042 0.000 0.769 176 E CB 2.406 32.132 29.700 0.045 0.000 1.251 176 E HN 0.578 nan 8.360 nan 0.000 0.450 177 T N 0.882 115.482 114.554 0.077 0.000 2.904 177 T HA 0.524 4.873 4.350 -0.000 0.000 0.290 177 T C -1.128 173.676 174.700 0.174 0.000 1.018 177 T CA -0.108 62.048 62.100 0.093 0.000 1.075 177 T CB 0.069 68.965 68.868 0.045 0.000 0.986 177 T HN 0.333 nan 8.240 nan 0.000 0.523 178 F N 2.255 122.201 119.950 -0.008 0.000 2.591 178 F HA 0.573 5.100 4.527 -0.000 0.000 0.309 178 F C -0.646 175.150 175.800 -0.006 0.000 1.098 178 F CA -0.633 57.365 58.000 -0.004 0.000 0.937 178 F CB 2.132 41.135 39.000 0.004 0.000 1.250 178 F HN 0.461 nan 8.300 nan 0.000 0.447 179 S N 3.311 118.607 115.700 -0.673 0.000 2.775 179 S HA 0.322 4.792 4.470 -0.000 0.000 0.277 179 S C 0.101 174.353 174.600 -0.581 0.000 1.156 179 S CA -0.344 57.608 58.200 -0.413 0.000 1.081 179 S CB 1.302 64.367 63.200 -0.224 0.000 1.054 179 S HN 0.706 nan 8.310 nan 0.000 0.482 180 S N 3.735 119.245 115.700 -0.317 0.000 2.382 180 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 180 S C 1.738 176.262 174.600 -0.126 0.000 1.027 180 S CA 1.359 59.468 58.200 -0.152 0.000 0.991 180 S CB -0.375 62.872 63.200 0.079 0.000 0.823 180 S HN 0.730 nan 8.310 nan 0.000 0.469 181 L N 1.794 122.959 121.223 -0.096 0.000 1.994 181 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 181 L C 1.700 178.516 176.870 -0.089 0.000 1.071 181 L CA 1.829 56.627 54.840 -0.070 0.000 0.745 181 L CB -0.362 41.669 42.059 -0.047 0.000 0.892 181 L HN 0.008 nan 8.230 nan 0.000 0.431 182 K N -0.101 120.228 120.400 -0.118 0.000 2.444 182 K HA 0.058 4.378 4.320 -0.000 0.000 0.193 182 K C 0.118 176.632 176.600 -0.142 0.000 1.024 182 K CA -0.026 56.194 56.287 -0.112 0.000 1.077 182 K CB 0.086 32.525 32.500 -0.102 0.000 0.833 182 K HN 0.217 nan 8.250 nan 0.000 0.517 183 K N 1.046 121.325 120.400 -0.202 0.000 3.096 183 K HA -0.191 4.129 4.320 -0.000 0.000 0.266 183 K C -0.608 175.845 176.600 -0.245 0.000 1.043 183 K CA 0.716 56.869 56.287 -0.224 0.000 0.758 183 K CB -2.192 30.235 32.500 -0.122 0.000 1.260 183 K HN 0.484 nan 8.250 nan 0.000 0.481 184 Q N -0.337 119.264 119.800 -0.331 0.000 2.257 184 Q HA 0.461 4.801 4.340 -0.000 0.000 0.255 184 Q C 1.211 177.014 176.000 -0.328 0.000 0.920 184 Q CA 0.413 56.066 55.803 -0.250 0.000 0.927 184 Q CB 1.420 30.049 28.738 -0.182 0.000 1.229 184 Q HN 0.430 nan 8.270 nan 0.000 0.433 185 G N 1.087 109.815 108.800 -0.120 0.000 2.176 185 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 185 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 185 G C 0.684 175.692 174.900 0.180 0.000 0.979 185 G CA 0.308 45.441 45.100 0.055 0.000 0.641 185 G HN 0.498 nan 8.290 nan 0.000 0.530 186 V N 0.703 120.649 119.914 0.054 0.000 2.358 186 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 186 V C 2.418 178.581 176.094 0.116 0.000 1.047 186 V CA 2.771 65.172 62.300 0.168 0.000 1.035 186 V CB -0.372 31.481 31.823 0.050 0.000 0.658 186 V HN 0.501 nan 8.190 nan 0.000 0.452 187 D N 0.138 120.568 120.400 0.051 0.000 2.144 187 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 187 D C 2.186 178.500 176.300 0.024 0.000 0.978 187 D CA 1.307 55.324 54.000 0.030 0.000 0.833 187 D CB -0.081 40.723 40.800 0.008 0.000 0.961 187 D HN 0.366 nan 8.370 nan 0.000 0.470 188 K N -0.405 120.013 120.400 0.030 0.000 2.057 188 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 188 K C 2.048 178.636 176.600 -0.020 0.000 1.049 188 K CA 0.860 57.148 56.287 0.001 0.000 0.931 188 K CB -0.245 32.265 32.500 0.017 0.000 0.714 188 K HN 0.154 nan 8.250 nan 0.000 0.440 189 L N 1.749 122.998 121.223 0.043 0.000 2.017 189 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 189 L C 2.112 178.981 176.870 -0.001 0.000 1.073 189 L CA 1.645 56.495 54.840 0.017 0.000 0.745 189 L CB -0.297 41.834 42.059 0.119 0.000 0.894 189 L HN 0.031 nan 8.230 nan 0.000 0.432 190 R N -0.880 119.647 120.500 0.044 0.000 2.081 190 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 190 R C 2.252 178.552 176.300 -0.001 0.000 1.131 190 R CA 1.858 57.987 56.100 0.048 0.000 0.960 190 R CB -0.440 29.891 30.300 0.053 0.000 0.856 190 R HN 0.594 nan 8.270 nan 0.000 0.436 191 Q N 0.308 120.085 119.800 -0.039 0.000 2.119 191 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 191 Q C 2.027 177.923 176.000 -0.174 0.000 0.972 191 Q CA 1.178 56.937 55.803 -0.073 0.000 0.847 191 Q CB -0.025 28.673 28.738 -0.067 0.000 0.903 191 Q HN 0.020 nan 8.270 nan 0.000 0.433 192 K N 1.228 121.459 120.400 -0.282 0.000 2.026 192 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 192 K C 1.841 178.024 176.600 -0.695 0.000 1.048 192 K CA 1.173 57.099 56.287 -0.602 0.000 0.929 192 K CB -0.365 31.695 32.500 -0.733 0.000 0.713 192 K HN 0.119 nan 8.250 nan 0.000 0.439 193 L N 0.673 121.674 121.223 -0.370 0.000 2.012 193 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 193 L C 1.910 178.811 176.870 0.051 0.000 1.073 193 L CA 1.563 56.328 54.840 -0.126 0.000 0.748 193 L CB -0.676 41.472 42.059 0.148 0.000 0.891 193 L HN 0.267 nan 8.230 nan 0.000 0.431 194 D N -0.528 119.920 120.400 0.079 0.000 2.149 194 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 194 D C 2.151 178.512 176.300 0.101 0.000 0.990 194 D CA 1.688 55.776 54.000 0.146 0.000 0.839 194 D CB -0.218 40.627 40.800 0.075 0.000 0.948 194 D HN 0.285 nan 8.370 nan 0.000 0.460 195 T N 0.263 114.799 114.554 -0.030 0.000 2.708 195 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 195 T C 1.656 176.414 174.700 0.098 0.000 1.037 195 T CA 0.812 62.898 62.100 -0.022 0.000 1.146 195 T CB -0.183 68.597 68.868 -0.147 0.000 0.865 195 T HN 0.236 nan 8.240 nan 0.000 0.435 196 W N 0.719 121.976 121.300 -0.072 0.000 2.388 196 W HA 0.170 4.830 4.660 -0.000 0.000 0.294 196 W C 1.867 178.324 176.519 -0.104 0.000 1.212 196 W CA -0.080 57.176 57.345 -0.148 0.000 1.271 196 W CB -1.356 27.923 29.460 -0.302 0.000 1.126 196 W HN 0.319 nan 8.180 nan 0.000 0.535 197 F N 0.778 120.878 119.950 0.250 0.000 2.661 197 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 197 F C 1.719 177.586 175.800 0.112 0.000 1.137 197 F CA 0.670 58.767 58.000 0.162 0.000 1.454 197 F CB -0.171 38.912 39.000 0.138 0.000 1.103 197 F HN -0.290 nan 8.300 nan 0.000 0.577 198 S N 0.000 115.860 115.700 0.267 0.000 2.498 198 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 198 S CA 0.000 58.302 58.200 0.171 0.000 1.107 198 S CB 0.000 63.276 63.200 0.127 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517