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 1izl_1_N DATA FIRST_RESID 34 DATA SEQUENCE GILLFPCAYL ALGGWLTGTT FVTSWYTHGL ASSYLEGCNF LTVAVSTXXX DATA SEQUENCE XXXXXXXXXX XXEAQGDFTR WCQLGGLWTF IALHGAFGLI GFMLRQFEIA DATA SEQUENCE RLVGVRPYNA IAFSAPIAVF VSVFLIYPLG XXXXXFAPSF GVAAIFRFLL DATA SEQUENCE FFQGFHNWTL NPFHMMGVAG VLGGALLCAI HGATVENTXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX YSMVTANRFW SQIFGIAFSN KRWLHFFMLF VPVTGLWMSA DATA SEQUENCE IGVVGLALNL RSYDFISQEI RAAEDPEFET FYTKNLLLNE GIRAWMAPQD DATA SEQUENCE QPHENFVFPE EVLPRGNAL 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 34 G C 0.000 174.829 174.900 -0.118 0.000 0.946 34 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 35 I N -0.036 120.549 120.570 0.025 0.000 2.928 35 I HA 0.550 4.710 4.170 -0.018 0.000 0.266 35 I C 2.866 179.026 176.117 0.070 0.000 1.234 35 I CA 2.012 63.394 61.300 0.137 0.000 1.483 35 I CB -0.972 37.093 38.000 0.109 0.000 1.097 35 I HN 0.563 nan 8.210 nan 0.000 0.455 36 L N -0.292 120.921 121.223 -0.018 0.000 2.109 36 L HA 0.264 4.593 4.340 -0.018 0.000 0.207 36 L C 2.935 179.768 176.870 -0.061 0.000 1.086 36 L CA 2.283 57.107 54.840 -0.028 0.000 0.760 36 L CB -1.875 40.154 42.059 -0.050 0.000 0.910 36 L HN 0.978 nan 8.230 nan 0.000 0.437 37 L N -2.522 118.596 121.223 -0.175 0.000 2.201 37 L HA 0.040 4.369 4.340 -0.018 0.000 0.212 37 L C 2.616 179.375 176.870 -0.184 0.000 1.105 37 L CA 2.251 56.945 54.840 -0.244 0.000 0.775 37 L CB -1.792 40.026 42.059 -0.402 0.000 0.913 37 L HN 0.596 nan 8.230 nan 0.000 0.440 38 F N -0.082 119.870 119.950 0.004 0.000 2.416 38 F HA 0.075 4.591 4.527 -0.018 0.000 0.296 38 F C 0.847 176.674 175.800 0.045 0.000 1.099 38 F CA 1.212 59.219 58.000 0.013 0.000 1.427 38 F CB -0.849 38.141 39.000 -0.018 0.000 1.079 38 F HN 0.258 nan 8.300 nan 0.000 0.536 39 P HA 0.133 nan 4.420 nan 0.000 0.245 39 P C 1.100 178.507 177.300 0.178 0.000 1.203 39 P CA 1.636 64.847 63.100 0.184 0.000 0.792 39 P CB -0.746 31.032 31.700 0.129 0.000 0.997 40 C N -1.019 118.349 119.300 0.112 0.000 2.525 40 C HA 0.692 5.141 4.460 -0.018 0.000 0.291 40 C C 2.832 177.859 174.990 0.062 0.000 1.351 40 C CA 1.427 60.478 59.018 0.055 0.000 1.771 40 C CB -0.417 27.308 27.740 -0.026 0.000 2.177 40 C HN 0.357 nan 8.230 nan 0.000 0.510 41 A N -1.891 120.982 122.820 0.088 0.000 2.167 41 A HA 0.110 4.419 4.320 -0.018 0.000 0.214 41 A C 1.911 179.597 177.584 0.170 0.000 1.151 41 A CA 1.367 53.458 52.037 0.090 0.000 0.735 41 A CB -0.656 18.398 19.000 0.090 0.000 0.802 41 A HN 0.780 nan 8.150 nan 0.000 0.467 42 Y N -0.646 119.706 120.300 0.087 0.000 2.436 42 Y HA 0.186 4.726 4.550 -0.018 0.000 0.288 42 Y C 2.377 178.348 175.900 0.119 0.000 1.112 42 Y CA 1.079 59.239 58.100 0.099 0.000 1.220 42 Y CB 0.180 38.703 38.460 0.105 0.000 1.073 42 Y HN 0.197 nan 8.280 nan 0.000 0.552 43 L N -0.756 120.571 121.223 0.173 0.000 2.209 43 L HA 0.275 4.604 4.340 -0.018 0.000 0.207 43 L C 2.448 179.415 176.870 0.162 0.000 1.094 43 L CA 1.768 56.715 54.840 0.179 0.000 0.790 43 L CB -1.952 40.205 42.059 0.162 0.000 0.932 43 L HN 0.382 nan 8.230 nan 0.000 0.447 44 A N -0.487 122.379 122.820 0.076 0.000 1.970 44 A HA 0.292 4.601 4.320 -0.018 0.000 0.216 44 A C 2.395 180.044 177.584 0.108 0.000 1.170 44 A CA 2.140 54.221 52.037 0.072 0.000 0.645 44 A CB -0.766 18.224 19.000 -0.016 0.000 0.816 44 A HN 1.382 nan 8.150 nan 0.000 0.447 45 L N -1.365 119.888 121.223 0.051 0.000 2.446 45 L HA 0.410 4.739 4.340 -0.018 0.000 0.219 45 L C 2.293 179.185 176.870 0.037 0.000 1.116 45 L CA 1.680 56.547 54.840 0.046 0.000 0.844 45 L CB -1.768 40.295 42.059 0.006 0.000 0.970 45 L HN 0.516 nan 8.230 nan 0.000 0.457 46 G N -1.316 107.461 108.800 -0.038 0.000 2.838 46 G HA2 0.275 4.224 3.960 -0.018 0.000 0.210 46 G HA3 0.275 4.224 3.960 -0.018 0.000 0.210 46 G C 1.421 176.336 174.900 0.025 0.000 1.153 46 G CA 1.071 46.111 45.100 -0.101 0.000 0.778 46 G HN 0.680 nan 8.290 nan 0.000 0.539 47 G N -0.506 108.374 108.800 0.133 0.000 2.673 47 G HA2 0.021 3.971 3.960 -0.018 0.000 0.208 47 G HA3 0.021 3.971 3.960 -0.018 0.000 0.208 47 G C 1.303 176.319 174.900 0.193 0.000 1.128 47 G CA 0.139 45.333 45.100 0.155 0.000 0.805 47 G HN 0.340 nan 8.290 nan 0.000 0.526 48 W N 1.519 122.858 121.300 0.065 0.000 2.379 48 W HA 0.068 4.717 4.660 -0.018 0.000 0.307 48 W C 2.673 179.218 176.519 0.042 0.000 1.200 48 W CA 2.613 59.996 57.345 0.064 0.000 1.297 48 W CB -0.025 29.471 29.460 0.059 0.000 1.140 48 W HN 0.132 nan 8.180 nan 0.000 0.507 49 L N -0.401 121.057 121.223 0.392 0.000 2.395 49 L HA 0.118 4.447 4.340 -0.018 0.000 0.218 49 L C 2.133 179.057 176.870 0.090 0.000 1.130 49 L CA 2.592 57.583 54.840 0.251 0.000 0.826 49 L CB -2.395 39.806 42.059 0.237 0.000 0.941 49 L HN 0.323 nan 8.230 nan 0.000 0.451 50 T N -1.731 112.871 114.554 0.080 0.000 2.894 50 T HA 0.217 4.557 4.350 -0.018 0.000 0.258 50 T C 2.279 177.000 174.700 0.035 0.000 1.043 50 T CA 1.429 63.575 62.100 0.076 0.000 1.141 50 T CB -0.587 68.318 68.868 0.062 0.000 0.873 50 T HN 0.522 nan 8.240 nan 0.000 0.449 51 G N 0.603 109.388 108.800 -0.026 0.000 2.422 51 G HA2 0.273 4.222 3.960 -0.018 0.000 0.218 51 G HA3 0.273 4.222 3.960 -0.018 0.000 0.218 51 G C 1.337 176.147 174.900 -0.151 0.000 1.140 51 G CA 1.495 46.551 45.100 -0.072 0.000 0.775 51 G HN 0.768 nan 8.290 nan 0.000 0.545 52 T N -0.797 113.616 114.554 -0.236 0.000 3.256 52 T HA 0.602 4.942 4.350 -0.018 0.000 0.237 52 T C 1.080 175.651 174.700 -0.215 0.000 0.908 52 T CA 1.237 63.170 62.100 -0.278 0.000 0.966 52 T CB -0.609 67.986 68.868 -0.454 0.000 1.134 52 T HN 0.460 nan 8.240 nan 0.000 0.573 53 T N -0.676 113.747 114.554 -0.219 0.000 3.384 53 T HA 0.439 4.778 4.350 -0.018 0.000 0.271 53 T C 0.242 174.522 174.700 -0.700 0.000 0.837 53 T CA -0.086 61.773 62.100 -0.402 0.000 0.888 53 T CB 0.141 68.836 68.868 -0.288 0.000 1.224 53 T HN 0.214 nan 8.240 nan 0.000 0.612 54 F N 1.123 121.047 119.950 -0.044 0.000 2.766 54 F HA 0.636 5.152 4.527 -0.017 0.000 0.355 54 F C 0.223 176.001 175.800 -0.037 0.000 1.434 54 F CA -0.783 57.197 58.000 -0.034 0.000 1.139 54 F CB 1.465 40.450 39.000 -0.025 0.000 1.816 54 F HN 0.417 nan 8.300 nan 0.000 0.600 55 V N -0.852 119.106 119.914 0.073 0.000 3.427 55 V HA 1.025 5.134 4.120 -0.018 0.000 0.311 55 V C 0.056 176.155 176.094 0.008 0.000 1.473 55 V CA 0.128 62.450 62.300 0.036 0.000 0.978 55 V CB 1.373 33.194 31.823 -0.003 0.000 1.101 55 V HN 0.384 nan 8.190 nan 0.000 0.481 56 T N -4.140 110.406 114.554 -0.013 0.000 2.560 56 T HA 0.873 5.213 4.350 -0.018 0.000 0.236 56 T C 0.774 175.454 174.700 -0.033 0.000 1.580 56 T CA 2.223 64.309 62.100 -0.023 0.000 1.027 56 T CB -0.426 68.436 68.868 -0.009 0.000 2.127 56 T HN 2.578 nan 8.240 nan 0.000 0.408 57 S N -2.893 112.789 115.700 -0.030 0.000 6.857 57 S HA 0.409 4.868 4.470 -0.018 0.000 0.074 57 S C 2.439 177.019 174.600 -0.034 0.000 1.363 57 S CA 2.290 60.467 58.200 -0.038 0.000 1.202 57 S CB -1.124 62.047 63.200 -0.048 0.000 1.621 57 S HN 2.716 nan 8.310 nan 0.000 0.554 58 W N -1.086 120.195 121.300 -0.032 0.000 2.612 58 W HA -0.116 4.534 4.660 -0.018 0.000 0.266 58 W C 1.823 178.324 176.519 -0.030 0.000 1.034 58 W CA 2.454 59.783 57.345 -0.027 0.000 0.531 58 W CB -2.748 26.700 29.460 -0.019 0.000 2.052 58 W HN 2.246 nan 8.180 nan 0.000 1.427 59 Y N -2.324 117.953 120.300 -0.038 0.000 2.526 59 Y HA 0.665 5.204 4.550 -0.018 0.000 0.265 59 Y C 1.704 177.577 175.900 -0.045 0.000 1.092 59 Y CA 1.831 59.906 58.100 -0.040 0.000 1.277 59 Y CB 0.084 38.516 38.460 -0.047 0.000 1.228 59 Y HN 1.863 nan 8.280 nan 0.000 0.507 60 T N -0.656 113.867 114.554 -0.052 0.000 3.176 60 T HA 0.667 5.006 4.350 -0.018 0.000 0.337 60 T C 0.218 174.883 174.700 -0.058 0.000 0.957 60 T CA 0.790 62.855 62.100 -0.058 0.000 1.092 60 T CB -1.341 67.482 68.868 -0.075 0.000 1.018 60 T HN 2.452 nan 8.240 nan 0.000 0.473 61 H N 1.012 120.053 119.070 -0.050 0.000 1.452 61 H HA 0.304 4.850 4.556 -0.018 0.000 0.090 61 H C 1.516 176.817 175.328 -0.045 0.000 0.624 61 H CA 1.296 57.315 56.048 -0.048 0.000 1.901 61 H CB -1.578 28.150 29.762 -0.056 0.000 2.257 61 H HN 2.751 nan 8.280 nan 0.000 0.961 62 G N -1.800 106.969 108.800 -0.051 0.000 2.318 62 G HA2 0.734 4.684 3.960 -0.018 0.000 0.306 62 G HA3 0.734 4.684 3.960 -0.018 0.000 0.306 62 G C -0.403 174.465 174.900 -0.054 0.000 1.696 62 G CA 1.032 46.104 45.100 -0.048 0.000 0.905 62 G HN 2.621 nan 8.290 nan 0.000 0.700 63 L N 0.172 121.360 121.223 -0.059 0.000 2.656 63 L HA 1.052 5.381 4.340 -0.018 0.000 0.252 63 L C 1.625 178.451 176.870 -0.072 0.000 1.129 63 L CA 0.303 55.102 54.840 -0.068 0.000 0.962 63 L CB 0.534 42.544 42.059 -0.081 0.000 1.565 63 L HN 2.837 nan 8.230 nan 0.000 0.389 64 A N -0.412 122.355 122.820 -0.088 0.000 2.640 64 A HA 0.316 4.625 4.320 -0.018 0.000 0.300 64 A C 0.954 178.486 177.584 -0.087 0.000 1.499 64 A CA 1.419 53.395 52.037 -0.103 0.000 0.759 64 A CB -2.166 16.765 19.000 -0.115 0.000 1.048 64 A HN 2.934 nan 8.150 nan 0.000 0.450 65 S N -0.159 115.498 115.700 -0.073 0.000 2.498 65 S HA 0.710 5.169 4.470 -0.018 0.000 0.314 65 S C 1.363 175.923 174.600 -0.067 0.000 1.141 65 S CA 1.046 59.212 58.200 -0.057 0.000 1.087 65 S CB -0.925 62.248 63.200 -0.045 0.000 1.178 65 S HN 2.451 nan 8.310 nan 0.000 0.533 66 S N 0.468 116.126 115.700 -0.071 0.000 3.631 66 S HA 0.246 4.705 4.470 -0.018 0.000 0.366 66 S C 1.270 175.783 174.600 -0.145 0.000 0.993 66 S CA 1.032 59.179 58.200 -0.088 0.000 1.167 66 S CB -2.594 60.581 63.200 -0.042 0.000 0.909 66 S HN 2.592 nan 8.310 nan 0.000 0.478 67 Y N -3.937 116.243 120.300 -0.200 0.000 3.389 67 Y HA 0.314 4.854 4.550 -0.018 0.000 0.213 67 Y C 1.096 176.918 175.900 -0.130 0.000 1.272 67 Y CA 1.314 59.289 58.100 -0.209 0.000 1.444 67 Y CB -2.223 36.069 38.460 -0.281 0.000 1.445 67 Y HN 2.574 nan 8.280 nan 0.000 0.583 68 L N -1.282 119.879 121.223 -0.103 0.000 2.492 68 L HA 0.998 5.327 4.340 -0.018 0.000 0.259 68 L C -0.649 176.181 176.870 -0.067 0.000 1.229 68 L CA 0.189 54.985 54.840 -0.074 0.000 0.903 68 L CB 0.410 42.434 42.059 -0.058 0.000 1.114 68 L HN 2.272 nan 8.230 nan 0.000 0.494 69 E N -0.261 119.898 120.200 -0.069 0.000 2.356 69 E HA 0.713 5.052 4.350 -0.018 0.000 0.275 69 E C 0.898 177.467 176.600 -0.053 0.000 0.904 69 E CA -0.028 56.334 56.400 -0.064 0.000 0.757 69 E CB 1.765 31.417 29.700 -0.081 0.000 1.232 69 E HN 1.699 nan 8.360 nan 0.000 0.442 70 G N -1.233 107.540 108.800 -0.045 0.000 2.598 70 G HA2 0.195 4.145 3.960 -0.018 0.000 0.215 70 G HA3 0.195 4.145 3.960 -0.018 0.000 0.215 70 G C 1.281 176.162 174.900 -0.031 0.000 1.131 70 G CA 2.006 47.086 45.100 -0.033 0.000 0.785 70 G HN 1.493 nan 8.290 nan 0.000 0.539 71 C N -1.644 117.629 119.300 -0.045 0.000 3.276 71 C HA 0.623 5.072 4.460 -0.018 0.000 0.512 71 C C 1.702 176.652 174.990 -0.068 0.000 1.376 71 C CA 1.238 60.231 59.018 -0.042 0.000 2.319 71 C CB -0.440 27.270 27.740 -0.051 0.000 3.330 71 C HN 1.064 nan 8.230 nan 0.000 0.596 72 N N -1.111 117.529 118.700 -0.100 0.000 2.758 72 N HA 0.300 5.029 4.740 -0.018 0.000 0.248 72 N C 0.415 175.790 175.510 -0.225 0.000 1.076 72 N CA 1.351 54.305 53.050 -0.161 0.000 0.696 72 N CB -2.473 35.913 38.487 -0.168 0.000 0.979 72 N HN 2.343 nan 8.380 nan 0.000 0.550 73 F N -1.256 118.594 119.950 -0.167 0.000 2.403 73 F HA 0.996 5.512 4.527 -0.018 0.000 0.320 73 F C 1.216 176.911 175.800 -0.174 0.000 1.176 73 F CA -0.085 57.816 58.000 -0.165 0.000 1.206 73 F CB 0.889 39.817 39.000 -0.119 0.000 1.235 73 F HN 1.924 nan 8.300 nan 0.000 0.565 74 L N 1.120 122.259 121.223 -0.140 0.000 2.845 74 L HA 0.752 5.081 4.340 -0.018 0.000 0.253 74 L C -0.090 176.794 176.870 0.023 0.000 0.959 74 L CA 0.597 55.384 54.840 -0.089 0.000 1.001 74 L CB 0.571 42.544 42.059 -0.143 0.000 1.374 74 L HN 2.268 nan 8.230 nan 0.000 0.469 75 T N -0.760 113.799 114.554 0.009 0.000 3.764 75 T HA 0.685 5.025 4.350 -0.018 0.000 0.300 75 T C 2.311 176.980 174.700 -0.051 0.000 0.943 75 T CA 2.576 64.700 62.100 0.039 0.000 1.151 75 T CB -0.820 67.969 68.868 -0.131 0.000 1.116 75 T HN 2.363 nan 8.240 nan 0.000 0.483 76 V N 1.133 120.982 119.914 -0.108 0.000 0.660 76 V HA 0.145 4.254 4.120 -0.018 0.000 0.092 76 V C 2.042 178.053 176.094 -0.139 0.000 1.212 76 V CA 4.269 66.505 62.300 -0.108 0.000 3.197 76 V CB -1.994 29.788 31.823 -0.068 0.000 0.416 76 V HN 2.757 nan 8.190 nan 0.000 0.405 77 A N -2.318 120.441 122.820 -0.102 0.000 1.856 77 A HA 0.546 4.855 4.320 -0.018 0.000 0.234 77 A C 0.816 178.352 177.584 -0.079 0.000 1.328 77 A CA 0.985 52.963 52.037 -0.098 0.000 0.673 77 A CB -2.122 16.755 19.000 -0.206 0.000 1.190 77 A HN 2.842 nan 8.150 nan 0.000 0.248 78 V N 1.502 121.379 119.914 -0.062 0.000 2.843 78 V HA 0.698 4.808 4.120 -0.018 0.000 0.305 78 V C 1.250 177.321 176.094 -0.039 0.000 1.065 78 V CA 0.755 63.023 62.300 -0.053 0.000 1.116 78 V CB 0.670 32.459 31.823 -0.058 0.000 0.968 78 V HN 2.431 nan 8.190 nan 0.000 0.487 79 S N 2.768 118.449 115.700 -0.032 0.000 2.515 79 S HA 0.603 5.062 4.470 -0.018 0.000 0.285 79 S C 0.460 175.052 174.600 -0.013 0.000 1.265 79 S CA 0.590 58.777 58.200 -0.022 0.000 1.079 79 S CB -0.614 62.574 63.200 -0.020 0.000 0.877 79 S HN 2.020 nan 8.310 nan 0.000 0.493 97 A N 0.788 123.742 122.820 0.223 0.000 2.512 97 A HA 0.924 5.233 4.320 -0.018 0.000 0.290 97 A C 0.683 178.422 177.584 0.257 0.000 1.041 97 A CA 1.428 53.586 52.037 0.201 0.000 0.911 97 A CB -0.151 18.950 19.000 0.168 0.000 1.407 97 A HN 2.711 nan 8.150 nan 0.000 0.398 98 Q N 1.171 121.066 119.800 0.158 0.000 1.959 98 Q HA 0.283 4.612 4.340 -0.018 0.000 0.375 98 Q C 1.796 177.850 176.000 0.090 0.000 0.685 98 Q CA 2.796 58.677 55.803 0.131 0.000 0.942 98 Q CB -2.266 26.566 28.738 0.157 0.000 2.698 98 Q HN 3.274 nan 8.270 nan 0.000 0.782 99 G N -1.358 107.493 108.800 0.086 0.000 2.237 99 G HA2 0.643 4.593 3.960 -0.018 0.000 0.234 99 G HA3 0.643 4.593 3.960 -0.018 0.000 0.234 99 G C -0.387 174.459 174.900 -0.090 0.000 1.842 99 G CA 1.024 46.053 45.100 -0.118 0.000 1.208 99 G HN 2.271 nan 8.290 nan 0.000 0.644 100 D N -1.900 118.474 120.400 -0.043 0.000 2.855 100 D HA 1.011 5.640 4.640 -0.018 0.000 0.231 100 D C 0.891 177.186 176.300 -0.009 0.000 1.225 100 D CA -0.126 53.876 54.000 0.003 0.000 1.074 100 D CB 0.504 41.350 40.800 0.077 0.000 1.235 100 D HN 1.668 nan 8.370 nan 0.000 0.635 101 F N -1.515 118.459 119.950 0.041 0.000 2.993 101 F HA 0.725 5.241 4.527 -0.018 0.000 0.338 101 F C 1.389 177.226 175.800 0.062 0.000 1.199 101 F CA 1.537 59.559 58.000 0.035 0.000 1.069 101 F CB 0.160 39.146 39.000 -0.023 0.000 1.294 101 F HN 1.123 nan 8.300 nan 0.000 0.513 102 T N -1.919 112.688 114.554 0.087 0.000 3.304 102 T HA 0.432 4.772 4.350 -0.018 0.000 0.269 102 T C 1.679 176.428 174.700 0.082 0.000 0.895 102 T CA 1.597 63.737 62.100 0.067 0.000 0.948 102 T CB -0.429 68.460 68.868 0.034 0.000 1.242 102 T HN 0.720 nan 8.240 nan 0.000 0.522 103 R N -0.211 120.352 120.500 0.106 0.000 2.173 103 R HA 0.316 4.645 4.340 -0.018 0.000 0.208 103 R C 1.942 178.327 176.300 0.141 0.000 1.035 103 R CA 1.158 57.318 56.100 0.099 0.000 1.004 103 R CB -1.431 28.924 30.300 0.091 0.000 0.917 103 R HN 0.722 nan 8.270 nan 0.000 0.462 104 W N -0.451 120.851 121.300 0.002 0.000 2.523 104 W HA 0.139 4.788 4.660 -0.018 0.000 0.278 104 W C 2.098 178.624 176.519 0.012 0.000 1.236 104 W CA 0.981 58.332 57.345 0.010 0.000 1.306 104 W CB 0.120 29.584 29.460 0.006 0.000 1.101 104 W HN 0.445 nan 8.180 nan 0.000 0.577 105 C N 0.883 120.296 119.300 0.189 0.000 2.559 105 C HA 0.487 4.937 4.460 -0.018 0.000 0.300 105 C C 2.161 177.149 174.990 -0.004 0.000 1.288 105 C CA 1.351 60.408 59.018 0.065 0.000 1.699 105 C CB -1.763 26.050 27.740 0.123 0.000 1.819 105 C HN 0.449 nan 8.230 nan 0.000 0.600 106 Q N -0.872 118.915 119.800 -0.021 0.000 2.240 106 Q HA 0.377 4.707 4.340 -0.018 0.000 0.194 106 Q C 2.448 178.414 176.000 -0.057 0.000 0.982 106 Q CA 1.546 57.335 55.803 -0.024 0.000 0.842 106 Q CB -1.098 27.638 28.738 -0.003 0.000 0.941 106 Q HN 1.421 nan 8.270 nan 0.000 0.516 107 L N -0.488 120.686 121.223 -0.081 0.000 2.265 107 L HA 0.494 4.823 4.340 -0.018 0.000 0.215 107 L C 1.679 178.478 176.870 -0.118 0.000 1.117 107 L CA 2.271 57.057 54.840 -0.091 0.000 0.782 107 L CB -1.117 40.887 42.059 -0.091 0.000 0.914 107 L HN 1.042 nan 8.230 nan 0.000 0.441 108 G N -4.999 103.695 108.800 -0.177 0.000 2.565 108 G HA2 0.533 4.482 3.960 -0.018 0.000 0.142 108 G HA3 0.533 4.482 3.960 -0.018 0.000 0.142 108 G C 0.935 175.669 174.900 -0.275 0.000 1.181 108 G CA 0.945 45.941 45.100 -0.174 0.000 1.066 108 G HN 1.658 nan 8.290 nan 0.000 0.530 109 G N -1.569 107.017 108.800 -0.356 0.000 2.302 109 G HA2 -0.028 3.921 3.960 -0.018 0.000 0.263 109 G HA3 -0.028 3.921 3.960 -0.018 0.000 0.263 109 G C 1.861 176.763 174.900 0.005 0.000 0.995 109 G CA 2.332 47.160 45.100 -0.452 0.000 0.622 109 G HN 2.063 nan 8.290 nan 0.000 0.538 110 L N -1.216 120.039 121.223 0.054 0.000 2.034 110 L HA 0.531 4.860 4.340 -0.018 0.000 0.203 110 L C 2.553 179.581 176.870 0.263 0.000 1.074 110 L CA 2.338 57.265 54.840 0.145 0.000 0.748 110 L CB -1.670 40.448 42.059 0.098 0.000 0.905 110 L HN 0.643 nan 8.230 nan 0.000 0.439 111 W N 0.980 122.332 121.300 0.087 0.000 2.584 111 W HA 0.085 4.734 4.660 -0.018 0.000 0.264 111 W C 2.368 178.985 176.519 0.164 0.000 1.264 111 W CA 1.974 59.396 57.345 0.128 0.000 1.306 111 W CB 0.010 29.516 29.460 0.076 0.000 1.110 111 W HN 0.422 nan 8.180 nan 0.000 0.606 112 T N -1.101 113.635 114.554 0.302 0.000 3.160 112 T HA -0.095 4.245 4.350 -0.018 0.000 0.257 112 T C 1.158 175.999 174.700 0.234 0.000 1.147 112 T CA 1.005 63.232 62.100 0.212 0.000 1.064 112 T CB -0.532 68.446 68.868 0.184 0.000 0.949 112 T HN 0.200 nan 8.240 nan 0.000 0.526 113 F N 0.813 120.807 119.950 0.073 0.000 2.500 113 F HA 0.352 4.868 4.527 -0.018 0.000 0.285 113 F C 2.351 178.182 175.800 0.052 0.000 1.088 113 F CA 0.330 58.384 58.000 0.091 0.000 1.432 113 F CB 0.285 39.312 39.000 0.046 0.000 1.131 113 F HN 0.104 nan 8.300 nan 0.000 0.582 114 I N -0.445 120.142 120.570 0.028 0.000 3.251 114 I HA 0.415 4.574 4.170 -0.018 0.000 0.277 114 I C 1.980 178.006 176.117 -0.151 0.000 1.268 114 I CA 1.306 62.571 61.300 -0.058 0.000 1.449 114 I CB -1.693 36.351 38.000 0.074 0.000 1.083 114 I HN 0.252 nan 8.210 nan 0.000 0.464 115 A N -0.765 121.887 122.820 -0.280 0.000 2.303 115 A HA 0.613 4.922 4.320 -0.018 0.000 0.217 115 A C 1.887 179.397 177.584 -0.125 0.000 1.205 115 A CA 1.184 53.051 52.037 -0.283 0.000 0.875 115 A CB -0.183 18.272 19.000 -0.908 0.000 0.910 115 A HN 1.407 nan 8.150 nan 0.000 0.501 116 L N -3.022 118.148 121.223 -0.088 0.000 2.672 116 L HA 0.371 4.700 4.340 -0.018 0.000 0.236 116 L C 1.888 178.631 176.870 -0.211 0.000 1.092 116 L CA 1.130 55.928 54.840 -0.071 0.000 0.887 116 L CB -1.221 40.866 42.059 0.045 0.000 1.168 116 L HN 0.627 nan 8.230 nan 0.000 0.502 117 H N -1.223 117.653 119.070 -0.324 0.000 2.695 117 H HA 0.185 4.731 4.556 -0.018 0.000 0.267 117 H C 2.293 177.447 175.328 -0.290 0.000 0.973 117 H CA 0.899 56.731 56.048 -0.359 0.000 1.223 117 H CB 0.828 30.196 29.762 -0.656 0.000 1.442 117 H HN 0.493 nan 8.280 nan 0.000 0.478 118 G N 0.089 108.777 108.800 -0.188 0.000 2.777 118 G HA2 0.088 4.038 3.960 -0.018 0.000 0.211 118 G HA3 0.088 4.038 3.960 -0.018 0.000 0.211 118 G C 1.471 176.122 174.900 -0.414 0.000 1.149 118 G CA 0.706 45.634 45.100 -0.286 0.000 0.785 118 G HN 0.366 nan 8.290 nan 0.000 0.536 119 A N -0.357 122.286 122.820 -0.295 0.000 1.963 119 A HA 0.512 4.822 4.320 -0.018 0.000 0.207 119 A C 2.328 179.834 177.584 -0.131 0.000 1.243 119 A CA 1.167 53.078 52.037 -0.211 0.000 0.728 119 A CB -0.506 18.514 19.000 0.033 0.000 0.895 119 A HN 0.565 nan 8.150 nan 0.000 0.467 120 F N 0.158 120.029 119.950 -0.132 0.000 2.128 120 F HA 0.309 4.825 4.527 -0.018 0.000 0.295 120 F C 1.949 177.674 175.800 -0.126 0.000 1.100 120 F CA 1.110 59.038 58.000 -0.120 0.000 1.260 120 F CB -1.152 37.757 39.000 -0.151 0.000 1.009 120 F HN 0.371 nan 8.300 nan 0.000 0.476 121 G N 0.042 108.753 108.800 -0.148 0.000 3.741 121 G HA2 0.469 4.418 3.960 -0.018 0.000 0.263 121 G HA3 0.469 4.418 3.960 -0.018 0.000 0.263 121 G C 1.136 175.956 174.900 -0.133 0.000 1.175 121 G CA 0.657 45.682 45.100 -0.125 0.000 1.642 121 G HN 1.117 nan 8.290 nan 0.000 0.644 122 L N 0.274 121.413 121.223 -0.141 0.000 2.072 122 L HA 0.395 4.725 4.340 -0.018 0.000 0.205 122 L C 2.994 179.789 176.870 -0.126 0.000 1.079 122 L CA 2.546 57.294 54.840 -0.153 0.000 0.752 122 L CB -1.697 40.271 42.059 -0.152 0.000 0.906 122 L HN 1.490 nan 8.230 nan 0.000 0.436 123 I N -2.444 118.062 120.570 -0.107 0.000 4.904 123 I HA -0.125 4.035 4.170 -0.018 0.000 0.038 123 I C 3.009 179.070 176.117 -0.095 0.000 0.635 123 I CA 4.053 65.293 61.300 -0.100 0.000 0.226 123 I CB -1.772 36.157 38.000 -0.119 0.000 0.330 123 I HN 2.503 nan 8.210 nan 0.000 0.150 124 G N -2.699 106.037 108.800 -0.106 0.000 3.581 124 G HA2 -0.152 3.797 3.960 -0.018 0.000 0.336 124 G HA3 -0.152 3.797 3.960 -0.018 0.000 0.336 124 G C 2.278 177.133 174.900 -0.074 0.000 1.259 124 G CA 3.288 48.333 45.100 -0.091 0.000 1.001 124 G HN 2.864 nan 8.290 nan 0.000 0.662 125 F N 0.310 120.223 119.950 -0.062 0.000 2.325 125 F HA 0.476 4.992 4.527 -0.018 0.000 0.299 125 F C 3.628 179.399 175.800 -0.048 0.000 1.090 125 F CA 3.715 61.685 58.000 -0.049 0.000 1.392 125 F CB -1.032 37.944 39.000 -0.041 0.000 1.053 125 F HN 1.135 nan 8.300 nan 0.000 0.521 126 M N 0.400 119.967 119.600 -0.054 0.000 2.419 126 M HA 0.394 4.863 4.480 -0.018 0.000 0.264 126 M C 2.324 178.590 176.300 -0.056 0.000 1.082 126 M CA 1.759 57.028 55.300 -0.051 0.000 1.119 126 M CB -1.990 30.578 32.600 -0.052 0.000 1.398 126 M HN 1.040 nan 8.290 nan 0.000 0.453 127 L N -0.764 120.417 121.223 -0.070 0.000 2.463 127 L HA 0.573 4.903 4.340 -0.018 0.000 0.219 127 L C 2.520 179.350 176.870 -0.067 0.000 1.088 127 L CA 1.590 56.383 54.840 -0.078 0.000 0.849 127 L CB -1.973 40.017 42.059 -0.115 0.000 1.012 127 L HN 0.754 nan 8.230 nan 0.000 0.468 128 R N -0.497 119.968 120.500 -0.059 0.000 2.173 128 R HA 0.258 4.588 4.340 -0.018 0.000 0.208 128 R C 2.109 178.388 176.300 -0.034 0.000 1.035 128 R CA 1.607 57.680 56.100 -0.046 0.000 1.004 128 R CB -1.341 28.932 30.300 -0.044 0.000 0.917 128 R HN 0.963 nan 8.270 nan 0.000 0.462 129 Q N -1.362 118.418 119.800 -0.034 0.000 2.444 129 Q HA 0.396 4.725 4.340 -0.018 0.000 0.206 129 Q C 1.581 177.567 176.000 -0.024 0.000 0.948 129 Q CA 1.115 56.902 55.803 -0.026 0.000 0.946 129 Q CB -0.825 27.898 28.738 -0.026 0.000 1.027 129 Q HN 1.230 nan 8.270 nan 0.000 0.513 130 F N -1.731 118.202 119.950 -0.027 0.000 2.735 130 F HA 0.711 5.227 4.527 -0.018 0.000 0.308 130 F C 1.346 177.133 175.800 -0.021 0.000 1.112 130 F CA 1.248 59.234 58.000 -0.023 0.000 1.235 130 F CB -0.146 38.838 39.000 -0.026 0.000 1.027 130 F HN 0.566 nan 8.300 nan 0.000 0.528 131 E N -0.880 119.308 120.200 -0.021 0.000 2.550 131 E HA 0.431 4.770 4.350 -0.018 0.000 0.206 131 E C 1.663 178.255 176.600 -0.012 0.000 0.845 131 E CA 1.300 57.690 56.400 -0.016 0.000 1.461 131 E CB -0.555 29.132 29.700 -0.021 0.000 1.452 131 E HN 1.067 nan 8.360 nan 0.000 0.780 132 I N 0.643 121.204 120.570 -0.015 0.000 2.556 132 I HA 0.693 4.853 4.170 -0.018 0.000 0.251 132 I C 2.797 178.908 176.117 -0.009 0.000 1.105 132 I CA 1.646 62.940 61.300 -0.011 0.000 1.436 132 I CB -0.867 37.126 38.000 -0.013 0.000 1.139 132 I HN 0.588 nan 8.210 nan 0.000 0.438 133 A N 0.470 123.283 122.820 -0.011 0.000 2.209 133 A HA 0.218 4.527 4.320 -0.018 0.000 0.212 133 A C 2.410 179.990 177.584 -0.008 0.000 1.158 133 A CA 1.712 53.744 52.037 -0.009 0.000 0.742 133 A CB -0.852 18.141 19.000 -0.011 0.000 0.790 133 A HN 0.954 nan 8.150 nan 0.000 0.472 134 R N -1.771 118.724 120.500 -0.008 0.000 2.254 134 R HA 0.578 4.908 4.340 -0.018 0.000 0.193 134 R C 1.922 178.219 176.300 -0.004 0.000 0.929 134 R CA 1.388 57.484 56.100 -0.006 0.000 1.038 134 R CB -1.358 28.938 30.300 -0.007 0.000 1.009 134 R HN 0.884 nan 8.270 nan 0.000 0.512 135 L N -1.001 120.219 121.223 -0.004 0.000 2.590 135 L HA 0.776 5.105 4.340 -0.018 0.000 0.181 135 L C 2.672 179.541 176.870 -0.002 0.000 1.134 135 L CA 1.163 56.002 54.840 -0.002 0.000 0.850 135 L CB -1.126 40.933 42.059 -0.001 0.000 1.172 135 L HN 0.402 nan 8.230 nan 0.000 0.498 136 V N -0.846 119.066 119.914 -0.002 0.000 2.523 136 V HA 0.721 4.830 4.120 -0.018 0.000 0.226 136 V C 1.415 177.507 176.094 -0.002 0.000 1.107 136 V CA 1.541 63.840 62.300 -0.002 0.000 1.121 136 V CB -0.245 31.577 31.823 -0.001 0.000 0.753 136 V HN 1.863 nan 8.190 nan 0.000 0.497 137 G N -3.665 105.133 108.800 -0.004 0.000 2.368 137 G HA2 0.564 4.513 3.960 -0.018 0.000 0.302 137 G HA3 0.564 4.513 3.960 -0.018 0.000 0.302 137 G C -0.157 174.740 174.900 -0.004 0.000 1.329 137 G CA 0.482 45.579 45.100 -0.004 0.000 0.935 137 G HN 2.333 nan 8.290 nan 0.000 0.590 138 V N -2.519 117.392 119.914 -0.004 0.000 5.534 138 V HA 0.392 4.502 4.120 -0.018 0.000 0.325 138 V C 0.932 177.022 176.094 -0.007 0.000 0.622 138 V CA 2.528 64.826 62.300 -0.005 0.000 1.198 138 V CB -1.988 29.833 31.823 -0.003 0.000 1.407 138 V HN 2.713 nan 8.190 nan 0.000 0.477 139 R N 2.571 123.066 120.500 -0.008 0.000 4.518 139 R HA 0.753 5.082 4.340 -0.018 0.000 0.243 139 R C -0.360 175.933 176.300 -0.011 0.000 1.720 139 R CA 0.838 56.931 56.100 -0.011 0.000 1.526 139 R CB -0.925 29.367 30.300 -0.012 0.000 1.425 139 R HN 1.925 nan 8.270 nan 0.000 0.787 140 P HA 0.134 nan 4.420 nan 0.000 0.229 140 P C 1.678 178.970 177.300 -0.013 0.000 1.160 140 P CA 1.415 64.509 63.100 -0.010 0.000 0.855 140 P CB 0.110 31.806 31.700 -0.007 0.000 0.898 141 Y N -0.689 119.603 120.300 -0.014 0.000 2.509 141 Y HA 0.087 4.627 4.550 -0.018 0.000 0.293 141 Y C 2.449 178.337 175.900 -0.021 0.000 1.133 141 Y CA 1.719 59.809 58.100 -0.017 0.000 1.283 141 Y CB -2.025 36.425 38.460 -0.016 0.000 1.001 141 Y HN 0.479 nan 8.280 nan 0.000 0.555 142 N N 0.688 119.376 118.700 -0.021 0.000 2.396 142 N HA 0.129 4.859 4.740 -0.018 0.000 0.180 142 N C 2.247 177.743 175.510 -0.023 0.000 1.028 142 N CA 1.574 54.609 53.050 -0.024 0.000 0.893 142 N CB -0.566 37.907 38.487 -0.024 0.000 0.967 142 N HN 0.894 nan 8.380 nan 0.000 0.440 143 A N 0.314 123.122 122.820 -0.020 0.000 2.016 143 A HA 0.372 4.681 4.320 -0.018 0.000 0.217 143 A C 2.619 180.190 177.584 -0.021 0.000 1.162 143 A CA 1.620 53.646 52.037 -0.019 0.000 0.662 143 A CB -0.659 18.331 19.000 -0.017 0.000 0.812 143 A HN 0.982 nan 8.150 nan 0.000 0.450 144 I N -1.323 119.233 120.570 -0.023 0.000 2.617 144 I HA 0.326 4.486 4.170 -0.018 0.000 0.256 144 I C 2.580 178.683 176.117 -0.024 0.000 1.167 144 I CA 1.886 63.171 61.300 -0.025 0.000 1.469 144 I CB -1.609 36.376 38.000 -0.026 0.000 1.098 144 I HN 0.486 nan 8.210 nan 0.000 0.436 145 A N -0.451 122.354 122.820 -0.025 0.000 2.072 145 A HA 0.334 4.644 4.320 -0.018 0.000 0.216 145 A C 2.091 179.661 177.584 -0.024 0.000 1.156 145 A CA 1.274 53.295 52.037 -0.026 0.000 0.701 145 A CB -1.006 17.975 19.000 -0.032 0.000 0.816 145 A HN 1.506 nan 8.150 nan 0.000 0.458 146 F N -0.607 119.329 119.950 -0.022 0.000 2.843 146 F HA 0.588 5.104 4.527 -0.018 0.000 0.290 146 F C 1.393 177.186 175.800 -0.013 0.000 1.221 146 F CA 1.046 59.035 58.000 -0.018 0.000 1.413 146 F CB -1.320 37.669 39.000 -0.020 0.000 1.019 146 F HN 0.664 nan 8.300 nan 0.000 0.512 147 S N -1.102 114.592 115.700 -0.011 0.000 2.707 147 S HA 0.448 4.908 4.470 -0.018 0.000 0.224 147 S C 1.619 176.214 174.600 -0.007 0.000 0.931 147 S CA 0.990 59.185 58.200 -0.010 0.000 1.243 147 S CB -1.035 62.156 63.200 -0.016 0.000 0.949 147 S HN 1.357 nan 8.310 nan 0.000 0.384 148 A N 1.137 123.950 122.820 -0.011 0.000 2.178 148 A HA 0.675 4.985 4.320 -0.018 0.000 0.211 148 A C 0.255 177.841 177.584 0.004 0.000 1.157 148 A CA 1.634 53.666 52.037 -0.008 0.000 0.780 148 A CB -0.673 18.318 19.000 -0.015 0.000 0.828 148 A HN 0.696 nan 8.150 nan 0.000 0.476 149 P HA 0.455 nan 4.420 nan 0.000 0.491 149 P C 1.278 178.594 177.300 0.028 0.000 1.114 149 P CA 1.009 64.118 63.100 0.015 0.000 2.071 149 P CB 0.360 32.052 31.700 -0.013 0.000 1.292 150 I N -0.528 120.051 120.570 0.014 0.000 2.585 150 I HA 0.538 4.698 4.170 -0.018 0.000 0.254 150 I C 2.484 178.630 176.117 0.048 0.000 1.129 150 I CA 2.100 63.411 61.300 0.019 0.000 1.455 150 I CB -1.321 36.676 38.000 -0.004 0.000 1.111 150 I HN 0.247 nan 8.210 nan 0.000 0.433 151 A N 0.103 122.943 122.820 0.033 0.000 2.021 151 A HA 0.366 4.675 4.320 -0.018 0.000 0.216 151 A C 2.400 180.003 177.584 0.032 0.000 1.163 151 A CA 1.444 53.498 52.037 0.028 0.000 0.676 151 A CB -0.922 18.083 19.000 0.008 0.000 0.818 151 A HN 1.335 nan 8.150 nan 0.000 0.453 152 V N -2.244 117.696 119.914 0.045 0.000 2.759 152 V HA -0.021 4.089 4.120 -0.018 0.000 0.256 152 V C 2.217 178.342 176.094 0.053 0.000 1.080 152 V CA 2.317 64.636 62.300 0.033 0.000 1.101 152 V CB -0.619 31.232 31.823 0.045 0.000 0.698 152 V HN 0.483 nan 8.190 nan 0.000 0.477 153 F N -0.496 119.435 119.950 -0.032 0.000 2.559 153 F HA 0.339 4.855 4.527 -0.018 0.000 0.286 153 F C 2.050 177.840 175.800 -0.016 0.000 1.108 153 F CA 1.068 59.055 58.000 -0.022 0.000 1.436 153 F CB 0.675 39.661 39.000 -0.023 0.000 1.130 153 F HN 0.071 nan 8.300 nan 0.000 0.584 154 V N -0.714 119.312 119.914 0.186 0.000 3.305 154 V HA -0.045 4.064 4.120 -0.018 0.000 0.269 154 V C 2.096 178.214 176.094 0.039 0.000 1.157 154 V CA 2.379 64.747 62.300 0.113 0.000 1.157 154 V CB -1.427 30.446 31.823 0.083 0.000 0.772 154 V HN 0.397 nan 8.190 nan 0.000 0.498 155 S N -0.341 115.356 115.700 -0.005 0.000 2.441 155 S HA 0.362 4.821 4.470 -0.018 0.000 0.224 155 S C 1.911 176.482 174.600 -0.049 0.000 1.043 155 S CA 1.315 59.500 58.200 -0.024 0.000 0.948 155 S CB -0.255 62.920 63.200 -0.041 0.000 0.810 155 S HN 1.269 nan 8.310 nan 0.000 0.504 156 V N -0.955 118.873 119.914 -0.143 0.000 3.646 156 V HA 0.590 4.699 4.120 -0.018 0.000 0.277 156 V C 1.208 177.297 176.094 -0.007 0.000 1.274 156 V CA 1.335 63.523 62.300 -0.186 0.000 1.164 156 V CB -1.287 30.262 31.823 -0.457 0.000 0.926 156 V HN 0.814 nan 8.190 nan 0.000 0.442 157 F N -1.666 118.303 119.950 0.032 0.000 2.859 157 F HA 0.647 5.163 4.527 -0.018 0.000 0.324 157 F C 0.734 176.616 175.800 0.137 0.000 1.158 157 F CA 0.795 58.889 58.000 0.157 0.000 1.147 157 F CB 0.221 39.243 39.000 0.037 0.000 1.137 157 F HN 0.762 nan 8.300 nan 0.000 0.516 158 L N -1.741 119.543 121.223 0.103 0.000 3.888 158 L HA 0.683 5.012 4.340 -0.018 0.000 0.369 158 L C 1.205 178.114 176.870 0.065 0.000 1.200 158 L CA 1.204 56.092 54.840 0.080 0.000 1.268 158 L CB -0.716 41.378 42.059 0.058 0.000 1.573 158 L HN 1.060 nan 8.230 nan 0.000 0.632 159 I N -2.773 117.842 120.570 0.075 0.000 3.650 159 I HA 0.315 4.474 4.170 -0.018 0.000 0.261 159 I C 2.045 178.202 176.117 0.066 0.000 1.154 159 I CA 1.225 62.559 61.300 0.056 0.000 1.418 159 I CB -0.622 37.406 38.000 0.047 0.000 1.539 159 I HN 0.366 nan 8.210 nan 0.000 0.449 160 Y N 1.802 122.097 120.300 -0.008 0.000 2.352 160 Y HA 0.265 4.804 4.550 -0.018 0.000 0.292 160 Y C -0.625 175.279 175.900 0.005 0.000 1.136 160 Y CA 1.500 59.595 58.100 -0.009 0.000 1.227 160 Y CB -0.651 37.793 38.460 -0.025 0.000 0.991 160 Y HN 0.280 nan 8.280 nan 0.000 0.545 161 P HA 0.490 nan 4.420 nan 0.000 0.292 161 P C -0.317 177.036 177.300 0.088 0.000 1.326 161 P CA 0.506 63.703 63.100 0.162 0.000 0.787 161 P CB 0.165 32.009 31.700 0.240 0.000 0.903 162 L N 1.488 122.741 121.223 0.050 0.000 3.533 162 L HA 0.156 4.485 4.340 -0.018 0.000 0.477 162 L C 0.494 177.363 176.870 -0.001 0.000 1.306 162 L CA 1.077 55.932 54.840 0.026 0.000 0.850 162 L CB -1.974 40.114 42.059 0.049 0.000 1.654 162 L HN 1.174 nan 8.230 nan 0.000 0.863 170 A N 0.776 123.592 122.820 -0.005 0.000 1.982 170 A HA 0.660 4.969 4.320 -0.018 0.000 0.217 170 A C -0.141 177.406 177.584 -0.061 0.000 1.457 170 A CA 0.798 52.823 52.037 -0.021 0.000 0.654 170 A CB -1.322 17.661 19.000 -0.028 0.000 1.150 170 A HN 1.236 nan 8.150 nan 0.000 0.509 171 P HA 0.569 nan 4.420 nan 0.000 0.275 171 P C 0.479 177.711 177.300 -0.114 0.000 1.276 171 P CA 0.793 63.805 63.100 -0.147 0.000 0.782 171 P CB 0.400 32.038 31.700 -0.105 0.000 0.851 172 S N 2.752 118.256 115.700 -0.327 0.000 2.303 172 S HA 0.546 5.005 4.470 -0.018 0.000 0.207 172 S C 0.498 174.944 174.600 -0.258 0.000 1.025 172 S CA 1.106 59.163 58.200 -0.239 0.000 0.953 172 S CB 0.079 63.016 63.200 -0.438 0.000 0.932 172 S HN 0.449 nan 8.310 nan 0.000 0.472 173 F N -1.324 118.262 119.950 -0.607 0.000 2.789 173 F HA 0.567 5.082 4.527 -0.019 0.000 0.319 173 F C 0.156 175.762 175.800 -0.323 0.000 1.168 173 F CA -0.642 57.120 58.000 -0.397 0.000 0.934 173 F CB 0.845 39.698 39.000 -0.244 0.000 1.375 173 F HN 0.287 nan 8.300 nan 0.000 0.480 174 G N -0.127 108.257 108.800 -0.692 0.000 2.462 174 G HA2 0.581 4.530 3.960 -0.018 0.000 0.319 174 G HA3 0.581 4.530 3.960 -0.018 0.000 0.319 174 G C -1.471 173.443 174.900 0.025 0.000 1.171 174 G CA -0.046 44.834 45.100 -0.367 0.000 0.920 174 G HN 1.366 nan 8.290 nan 0.000 0.499 175 V N -1.031 118.958 119.914 0.125 0.000 2.546 175 V HA 0.749 4.858 4.120 -0.018 0.000 0.260 175 V C 0.245 176.512 176.094 0.287 0.000 0.933 175 V CA 0.453 62.949 62.300 0.327 0.000 0.994 175 V CB -0.013 32.096 31.823 0.478 0.000 1.160 175 V HN 1.549 nan 8.190 nan 0.000 0.523 176 A N 0.779 123.736 122.820 0.228 0.000 5.519 176 A HA 0.965 5.274 4.320 -0.018 0.000 0.158 176 A C 0.953 178.650 177.584 0.189 0.000 0.860 176 A CA 0.821 52.994 52.037 0.226 0.000 1.134 176 A CB 0.053 19.069 19.000 0.025 0.000 2.248 176 A HN 1.786 nan 8.150 nan 0.000 1.056 177 A N -1.327 121.560 122.820 0.113 0.000 1.963 177 A HA 0.504 4.814 4.320 -0.018 0.000 0.211 177 A C 2.045 179.644 177.584 0.024 0.000 1.380 177 A CA 1.934 54.020 52.037 0.082 0.000 0.690 177 A CB -1.067 17.981 19.000 0.080 0.000 1.060 177 A HN 1.997 nan 8.150 nan 0.000 0.498 178 I N -1.535 119.032 120.570 -0.005 0.000 3.419 178 I HA 0.390 4.550 4.170 -0.018 0.000 0.286 178 I C 2.512 178.582 176.117 -0.078 0.000 1.268 178 I CA 1.460 62.739 61.300 -0.035 0.000 1.414 178 I CB -2.103 35.876 38.000 -0.035 0.000 1.074 178 I HN 0.511 nan 8.210 nan 0.000 0.457 179 F N 0.898 120.794 119.950 -0.090 0.000 2.187 179 F HA 0.209 4.725 4.527 -0.018 0.000 0.295 179 F C 2.815 178.448 175.800 -0.278 0.000 1.091 179 F CA 2.035 59.938 58.000 -0.162 0.000 1.308 179 F CB -1.242 37.678 39.000 -0.135 0.000 1.030 179 F HN 0.548 nan 8.300 nan 0.000 0.487 180 R N -0.406 119.964 120.500 -0.217 0.000 2.299 180 R HA 0.310 4.640 4.340 -0.018 0.000 0.197 180 R C 2.181 178.378 176.300 -0.171 0.000 0.971 180 R CA 1.308 57.219 56.100 -0.314 0.000 1.030 180 R CB -2.412 27.885 30.300 -0.005 0.000 0.932 180 R HN 1.250 nan 8.270 nan 0.000 0.477 181 F N -0.617 119.267 119.950 -0.110 0.000 2.619 181 F HA 0.512 5.028 4.527 -0.018 0.000 0.293 181 F C 2.606 178.361 175.800 -0.075 0.000 1.119 181 F CA 0.808 58.776 58.000 -0.052 0.000 1.445 181 F CB -0.348 38.637 39.000 -0.024 0.000 1.119 181 F HN 0.409 nan 8.300 nan 0.000 0.573 182 L N -0.168 120.978 121.223 -0.128 0.000 2.354 182 L HA 0.503 4.833 4.340 -0.018 0.000 0.212 182 L C 2.573 179.356 176.870 -0.146 0.000 1.091 182 L CA 1.581 56.351 54.840 -0.116 0.000 0.828 182 L CB -1.465 40.524 42.059 -0.117 0.000 0.973 182 L HN 0.847 nan 8.230 nan 0.000 0.461 183 L N -2.451 118.614 121.223 -0.264 0.000 2.341 183 L HA 0.405 4.734 4.340 -0.018 0.000 0.214 183 L C 2.704 179.535 176.870 -0.065 0.000 1.115 183 L CA 1.986 56.645 54.840 -0.301 0.000 0.820 183 L CB -1.951 39.636 42.059 -0.787 0.000 0.944 183 L HN 0.834 nan 8.230 nan 0.000 0.452 184 F N -2.024 117.923 119.950 -0.005 0.000 2.776 184 F HA 0.412 4.929 4.527 -0.018 0.000 0.300 184 F C 2.253 178.088 175.800 0.057 0.000 1.116 184 F CA 1.080 59.162 58.000 0.136 0.000 1.375 184 F CB -1.215 37.898 39.000 0.188 0.000 1.109 184 F HN 0.527 nan 8.300 nan 0.000 0.585 185 F N -0.494 119.463 119.950 0.012 0.000 2.437 185 F HA 0.314 4.831 4.527 -0.018 0.000 0.288 185 F C 2.246 178.050 175.800 0.008 0.000 1.085 185 F CA 1.654 59.657 58.000 0.006 0.000 1.430 185 F CB -1.081 37.912 39.000 -0.011 0.000 1.120 185 F HN 0.429 nan 8.300 nan 0.000 0.556 186 Q N 0.570 120.369 119.800 -0.002 0.000 2.212 186 Q HA 0.220 4.549 4.340 -0.018 0.000 0.199 186 Q C 2.518 178.539 176.000 0.035 0.000 0.950 186 Q CA 1.275 57.082 55.803 0.007 0.000 0.863 186 Q CB -1.571 27.160 28.738 -0.011 0.000 0.944 186 Q HN 0.780 nan 8.270 nan 0.000 0.465 187 G N -0.982 107.847 108.800 0.049 0.000 2.403 187 G HA2 0.119 4.068 3.960 -0.018 0.000 0.216 187 G HA3 0.119 4.068 3.960 -0.018 0.000 0.216 187 G C 1.356 176.305 174.900 0.082 0.000 1.154 187 G CA 1.384 46.538 45.100 0.090 0.000 0.784 187 G HN 0.936 nan 8.290 nan 0.000 0.538 188 F N 0.538 120.524 119.950 0.060 0.000 2.811 188 F HA 0.426 4.942 4.527 -0.018 0.000 0.301 188 F C 2.171 177.993 175.800 0.036 0.000 1.151 188 F CA 1.398 59.427 58.000 0.047 0.000 1.412 188 F CB -1.609 37.416 39.000 0.041 0.000 1.113 188 F HN 0.589 nan 8.300 nan 0.000 0.579 189 H N -1.195 117.896 119.070 0.035 0.000 2.451 189 H HA 0.082 4.627 4.556 -0.018 0.000 0.294 189 H C 2.199 177.542 175.328 0.026 0.000 1.028 189 H CA 1.565 57.628 56.048 0.025 0.000 1.349 189 H CB -1.324 28.449 29.762 0.019 0.000 1.444 189 H HN 0.608 nan 8.280 nan 0.000 0.538 190 N N -0.914 117.807 118.700 0.035 0.000 2.364 190 N HA 0.090 4.819 4.740 -0.018 0.000 0.183 190 N C 2.142 177.668 175.510 0.027 0.000 1.022 190 N CA 2.805 55.874 53.050 0.032 0.000 0.883 190 N CB -0.824 37.688 38.487 0.043 0.000 0.965 190 N HN 1.031 nan 8.380 nan 0.000 0.438 191 W N -1.861 119.457 121.300 0.031 0.000 4.019 191 W HA 0.519 5.168 4.660 -0.018 0.000 0.212 191 W C 2.130 178.662 176.519 0.021 0.000 0.900 191 W CA 2.006 59.366 57.345 0.025 0.000 2.352 191 W CB -0.631 28.847 29.460 0.029 0.000 1.066 191 W HN 1.036 nan 8.180 nan 0.000 0.765 192 T N -0.638 113.931 114.554 0.024 0.000 14.167 192 T HA 0.251 4.591 4.350 -0.018 0.000 0.419 192 T C 2.537 177.247 174.700 0.016 0.000 1.441 192 T CA 3.665 65.777 62.100 0.020 0.000 2.332 192 T CB -1.803 67.075 68.868 0.017 0.000 2.758 192 T HN 2.855 nan 8.240 nan 0.000 0.248 193 L N -2.123 119.108 121.223 0.013 0.000 7.382 193 L HA 0.416 4.745 4.340 -0.018 0.000 0.055 193 L C 1.569 178.446 176.870 0.011 0.000 1.434 193 L CA 3.161 58.008 54.840 0.011 0.000 1.563 193 L CB -1.711 40.354 42.059 0.010 0.000 2.813 193 L HN 3.230 nan 8.230 nan 0.000 1.135 194 N N -1.740 116.966 118.700 0.009 0.000 2.679 194 N HA 0.836 5.565 4.740 -0.018 0.000 0.240 194 N C -0.814 174.701 175.510 0.008 0.000 1.537 194 N CA 1.155 54.210 53.050 0.009 0.000 0.793 194 N CB 0.420 38.912 38.487 0.009 0.000 1.391 194 N HN 2.069 nan 8.380 nan 0.000 0.524 195 P HA 0.431 nan 4.420 nan 0.000 0.212 195 P C 1.408 178.711 177.300 0.005 0.000 1.163 195 P CA 2.566 65.670 63.100 0.006 0.000 0.892 195 P CB -0.065 31.639 31.700 0.006 0.000 0.766 196 F N -2.785 117.168 119.950 0.005 0.000 2.592 196 F HA 0.388 4.905 4.527 -0.018 0.000 0.280 196 F C 2.362 178.163 175.800 0.001 0.000 1.083 196 F CA 1.385 59.387 58.000 0.002 0.000 1.365 196 F CB -1.045 37.956 39.000 0.002 0.000 1.100 196 F HN 0.530 nan 8.300 nan 0.000 0.633 197 H N -0.790 118.281 119.070 0.003 0.000 2.567 197 H HA 0.280 4.825 4.556 -0.018 0.000 0.276 197 H C 2.124 177.453 175.328 0.003 0.000 1.016 197 H CA 2.081 58.130 56.048 0.002 0.000 1.186 197 H CB -1.290 28.474 29.762 0.005 0.000 1.351 197 H HN 0.817 nan 8.280 nan 0.000 0.605 198 M N -0.527 119.075 119.600 0.004 0.000 2.419 198 M HA 0.325 4.795 4.480 -0.018 0.000 0.264 198 M C 2.856 179.157 176.300 0.003 0.000 1.082 198 M CA 2.401 57.704 55.300 0.005 0.000 1.119 198 M CB -1.721 30.884 32.600 0.007 0.000 1.398 198 M HN 0.913 nan 8.290 nan 0.000 0.453 199 M N -0.141 119.458 119.600 -0.001 0.000 2.287 199 M HA 0.425 4.894 4.480 -0.018 0.000 0.266 199 M C 2.443 178.736 176.300 -0.011 0.000 1.079 199 M CA 1.938 57.235 55.300 -0.006 0.000 1.146 199 M CB -2.089 30.506 32.600 -0.008 0.000 1.374 199 M HN 0.694 nan 8.290 nan 0.000 0.435 200 G N -0.327 108.467 108.800 -0.010 0.000 2.534 200 G HA2 0.253 4.202 3.960 -0.018 0.000 0.217 200 G HA3 0.253 4.202 3.960 -0.018 0.000 0.217 200 G C 1.378 176.273 174.900 -0.008 0.000 1.128 200 G CA 1.515 46.608 45.100 -0.012 0.000 0.784 200 G HN 1.100 nan 8.290 nan 0.000 0.542 201 V N 0.051 119.963 119.914 -0.003 0.000 2.825 201 V HA 0.573 4.682 4.120 -0.018 0.000 0.246 201 V C 2.656 178.750 176.094 0.001 0.000 1.068 201 V CA 1.781 64.082 62.300 0.001 0.000 1.088 201 V CB -0.315 31.511 31.823 0.005 0.000 0.733 201 V HN 0.328 nan 8.190 nan 0.000 0.468 202 A N 0.272 123.092 122.820 -0.001 0.000 2.123 202 A HA 0.303 4.612 4.320 -0.018 0.000 0.214 202 A C 2.305 179.883 177.584 -0.009 0.000 1.152 202 A CA 1.475 53.513 52.037 0.002 0.000 0.728 202 A CB -0.610 18.394 19.000 0.007 0.000 0.814 202 A HN 0.743 nan 8.150 nan 0.000 0.464 203 G N -0.312 108.475 108.800 -0.022 0.000 2.408 203 G HA2 0.167 4.116 3.960 -0.018 0.000 0.215 203 G HA3 0.167 4.116 3.960 -0.018 0.000 0.215 203 G C 1.379 176.258 174.900 -0.034 0.000 1.156 203 G CA 1.067 46.141 45.100 -0.043 0.000 0.793 203 G HN 0.757 nan 8.290 nan 0.000 0.535 204 V N 0.377 120.280 119.914 -0.018 0.000 3.217 204 V HA 0.466 4.575 4.120 -0.018 0.000 0.264 204 V C 2.609 178.702 176.094 -0.002 0.000 1.135 204 V CA 2.260 64.554 62.300 -0.009 0.000 1.142 204 V CB -0.410 31.412 31.823 -0.002 0.000 0.754 204 V HN 0.496 nan 8.190 nan 0.000 0.484 205 L N -1.379 119.844 121.223 0.001 0.000 2.664 205 L HA 0.718 5.047 4.340 -0.018 0.000 0.233 205 L C 2.070 178.951 176.870 0.018 0.000 1.113 205 L CA 1.377 56.223 54.840 0.010 0.000 0.896 205 L CB -0.566 41.500 42.059 0.011 0.000 1.163 205 L HN 0.453 nan 8.230 nan 0.000 0.497 206 G N -1.145 107.661 108.800 0.010 0.000 2.651 206 G HA2 0.253 4.202 3.960 -0.018 0.000 0.207 206 G HA3 0.253 4.202 3.960 -0.018 0.000 0.207 206 G C 1.501 176.411 174.900 0.016 0.000 1.131 206 G CA 1.134 46.249 45.100 0.025 0.000 0.816 206 G HN 0.615 nan 8.290 nan 0.000 0.534 207 G N 0.835 109.622 108.800 -0.022 0.000 2.494 207 G HA2 0.243 4.193 3.960 -0.018 0.000 0.216 207 G HA3 0.243 4.193 3.960 -0.018 0.000 0.216 207 G C 1.811 176.717 174.900 0.010 0.000 1.140 207 G CA 1.315 46.400 45.100 -0.027 0.000 0.801 207 G HN 0.532 nan 8.290 nan 0.000 0.536 208 A N 0.242 123.070 122.820 0.014 0.000 1.970 208 A HA 0.436 4.745 4.320 -0.018 0.000 0.216 208 A C 2.614 180.222 177.584 0.039 0.000 1.170 208 A CA 1.653 53.704 52.037 0.024 0.000 0.645 208 A CB -0.546 18.464 19.000 0.017 0.000 0.816 208 A HN 0.873 nan 8.150 nan 0.000 0.447 209 L N -1.036 120.215 121.223 0.046 0.000 2.240 209 L HA 0.378 4.707 4.340 -0.018 0.000 0.211 209 L C 2.870 179.794 176.870 0.089 0.000 1.106 209 L CA 1.925 56.800 54.840 0.059 0.000 0.793 209 L CB -2.057 40.035 42.059 0.056 0.000 0.927 209 L HN 0.701 nan 8.230 nan 0.000 0.446 210 L N -1.954 119.330 121.223 0.103 0.000 2.291 210 L HA 0.096 4.425 4.340 -0.018 0.000 0.214 210 L C 2.719 179.665 176.870 0.127 0.000 1.120 210 L CA 2.255 57.176 54.840 0.136 0.000 0.799 210 L CB -2.187 39.968 42.059 0.160 0.000 0.925 210 L HN 0.826 nan 8.230 nan 0.000 0.446 211 C N -1.375 117.984 119.300 0.098 0.000 2.590 211 C HA 0.624 5.073 4.460 -0.018 0.000 0.272 211 C C 3.083 178.141 174.990 0.113 0.000 1.338 211 C CA 1.227 60.310 59.018 0.109 0.000 1.746 211 C CB -0.677 27.104 27.740 0.068 0.000 2.020 211 C HN 0.737 nan 8.230 nan 0.000 0.531 212 A N 0.335 123.207 122.820 0.088 0.000 1.943 212 A HA 0.353 4.662 4.320 -0.018 0.000 0.213 212 A C 2.311 179.937 177.584 0.071 0.000 1.181 212 A CA 1.792 53.868 52.037 0.066 0.000 0.653 212 A CB -0.782 18.246 19.000 0.046 0.000 0.833 212 A HN 1.176 nan 8.150 nan 0.000 0.451 213 I N -1.719 118.908 120.570 0.095 0.000 3.059 213 I HA -0.002 4.157 4.170 -0.018 0.000 0.270 213 I C 2.249 178.439 176.117 0.121 0.000 1.238 213 I CA 1.811 63.169 61.300 0.096 0.000 1.478 213 I CB -1.341 36.726 38.000 0.112 0.000 1.097 213 I HN 0.711 nan 8.210 nan 0.000 0.455 214 H N 0.434 119.532 119.070 0.047 0.000 2.486 214 H HA 0.102 4.646 4.556 -0.019 0.000 0.287 214 H C 2.403 177.750 175.328 0.031 0.000 1.010 214 H CA 1.230 57.303 56.048 0.041 0.000 1.324 214 H CB 0.298 30.089 29.762 0.048 0.000 1.446 214 H HN 0.451 nan 8.280 nan 0.000 0.537 215 G N -0.242 108.581 108.800 0.038 0.000 2.511 215 G HA2 -0.032 3.917 3.960 -0.018 0.000 0.217 215 G HA3 -0.032 3.917 3.960 -0.018 0.000 0.217 215 G C 1.481 176.357 174.900 -0.040 0.000 1.133 215 G CA 0.520 45.611 45.100 -0.015 0.000 0.792 215 G HN 0.441 nan 8.290 nan 0.000 0.539 216 A N -0.817 121.990 122.820 -0.022 0.000 2.303 216 A HA 0.558 4.867 4.320 -0.018 0.000 0.217 216 A C 2.139 179.704 177.584 -0.032 0.000 1.205 216 A CA 1.694 53.720 52.037 -0.019 0.000 0.875 216 A CB -0.190 18.811 19.000 0.002 0.000 0.910 216 A HN 0.356 nan 8.150 nan 0.000 0.501 217 T N -1.976 112.543 114.554 -0.059 0.000 2.990 217 T HA 0.484 4.823 4.350 -0.018 0.000 0.249 217 T C 1.731 176.371 174.700 -0.100 0.000 1.039 217 T CA 1.233 63.299 62.100 -0.057 0.000 1.036 217 T CB -0.293 68.558 68.868 -0.028 0.000 0.994 217 T HN 0.558 nan 8.240 nan 0.000 0.489 218 V N 0.838 120.644 119.914 -0.180 0.000 2.992 218 V HA 0.470 4.579 4.120 -0.018 0.000 0.250 218 V C 2.324 178.356 176.094 -0.102 0.000 1.090 218 V CA 1.894 64.083 62.300 -0.185 0.000 1.101 218 V CB -0.884 30.737 31.823 -0.337 0.000 0.743 218 V HN 0.539 nan 8.190 nan 0.000 0.468 219 E N 0.736 120.886 120.200 -0.083 0.000 2.216 219 E HA -0.069 4.270 4.350 -0.018 0.000 0.192 219 E C 1.741 178.321 176.600 -0.033 0.000 0.988 219 E CA 1.441 57.812 56.400 -0.047 0.000 0.834 219 E CB -1.196 28.483 29.700 -0.035 0.000 0.772 219 E HN 0.990 nan 8.360 nan 0.000 0.479 220 N N 0.115 118.795 118.700 -0.034 0.000 2.280 220 N HA 0.322 5.051 4.740 -0.018 0.000 0.192 220 N C 1.595 177.093 175.510 -0.021 0.000 1.109 220 N CA 0.932 53.969 53.050 -0.022 0.000 0.855 220 N CB -0.346 38.131 38.487 -0.017 0.000 0.974 220 N HN 0.786 nan 8.380 nan 0.000 0.482 245 S N -1.246 114.453 115.700 -0.002 0.000 3.003 245 S HA 0.820 5.279 4.470 -0.018 0.000 0.313 245 S C 1.519 176.118 174.600 -0.002 0.000 1.230 245 S CA 0.684 58.883 58.200 -0.002 0.000 0.977 245 S CB -0.510 62.689 63.200 -0.002 0.000 1.340 245 S HN 2.633 nan 8.310 nan 0.000 0.608 246 M N 0.310 119.909 119.600 -0.002 0.000 2.476 246 M HA 0.537 5.007 4.480 -0.018 0.000 0.262 246 M C 2.200 178.498 176.300 -0.003 0.000 1.079 246 M CA 2.270 57.569 55.300 -0.002 0.000 1.104 246 M CB -2.003 30.596 32.600 -0.002 0.000 1.409 246 M HN 1.703 nan 8.290 nan 0.000 0.467 247 V N -0.780 119.131 119.914 -0.005 0.000 2.251 247 V HA 0.309 4.418 4.120 -0.018 0.000 0.237 247 V C 2.336 178.427 176.094 -0.006 0.000 1.040 247 V CA 4.037 66.333 62.300 -0.007 0.000 1.005 247 V CB -1.344 30.474 31.823 -0.009 0.000 0.645 247 V HN 1.502 nan 8.190 nan 0.000 0.458 248 T N -0.792 113.759 114.554 -0.006 0.000 14.053 248 T HA 0.231 4.570 4.350 -0.018 0.000 0.419 248 T C 1.181 175.877 174.700 -0.006 0.000 1.441 248 T CA 3.163 65.260 62.100 -0.004 0.000 2.336 248 T CB -1.648 67.219 68.868 -0.002 0.000 2.764 248 T HN 2.706 nan 8.240 nan 0.000 0.321 249 A N 0.360 123.177 122.820 -0.004 0.000 1.897 249 A HA 0.766 5.075 4.320 -0.018 0.000 0.285 249 A C -0.001 177.584 177.584 0.002 0.000 1.261 249 A CA 1.331 53.366 52.037 -0.004 0.000 0.936 249 A CB -0.635 18.364 19.000 -0.002 0.000 1.240 249 A HN 2.531 nan 8.150 nan 0.000 0.434 250 N N -0.023 118.677 118.700 0.001 0.000 2.381 250 N HA 0.670 5.400 4.740 -0.018 0.000 0.257 250 N C 0.689 176.203 175.510 0.006 0.000 1.409 250 N CA 1.448 54.501 53.050 0.005 0.000 0.836 250 N CB -0.011 38.478 38.487 0.003 0.000 1.384 250 N HN 2.485 nan 8.380 nan 0.000 0.490 251 R N -1.460 119.043 120.500 0.006 0.000 4.029 251 R HA 0.217 4.547 4.340 -0.018 0.000 0.323 251 R C 2.079 178.381 176.300 0.003 0.000 0.241 251 R CA 3.419 59.523 56.100 0.008 0.000 1.076 251 R CB -2.512 27.798 30.300 0.017 0.000 1.036 251 R HN 2.328 nan 8.270 nan 0.000 0.544 252 F N -3.540 116.412 119.950 0.004 0.000 2.871 252 F HA -0.052 4.464 4.527 -0.018 0.000 0.326 252 F C 2.217 178.017 175.800 0.001 0.000 0.675 252 F CA 2.775 60.776 58.000 0.002 0.000 1.188 252 F CB -2.410 36.591 39.000 0.000 0.000 1.567 252 F HN 2.537 nan 8.300 nan 0.000 0.325 253 W N 0.083 121.384 121.300 0.002 0.000 3.305 253 W HA 0.687 5.336 4.660 -0.018 0.000 0.392 253 W C 1.604 178.127 176.519 0.007 0.000 1.121 253 W CA 1.122 58.468 57.345 0.002 0.000 1.909 253 W CB -0.694 28.764 29.460 -0.003 0.000 1.065 253 W HN 1.841 nan 8.180 nan 0.000 0.714 254 S N -0.417 115.287 115.700 0.005 0.000 2.603 254 S HA 0.307 4.766 4.470 -0.018 0.000 0.220 254 S C 1.704 176.304 174.600 -0.001 0.000 0.967 254 S CA 1.703 59.905 58.200 0.002 0.000 0.920 254 S CB -0.104 63.094 63.200 -0.002 0.000 0.773 254 S HN 0.880 nan 8.310 nan 0.000 0.529 255 Q N -0.618 119.183 119.800 0.002 0.000 2.378 255 Q HA 0.601 4.930 4.340 -0.018 0.000 0.229 255 Q C 2.150 178.154 176.000 0.007 0.000 0.882 255 Q CA 0.887 56.691 55.803 0.002 0.000 0.936 255 Q CB -1.187 27.552 28.738 0.000 0.000 1.092 255 Q HN 1.080 nan 8.270 nan 0.000 0.535 256 I N -1.598 118.977 120.570 0.009 0.000 2.584 256 I HA 0.447 4.607 4.170 -0.018 0.000 0.255 256 I C 2.509 178.639 176.117 0.023 0.000 1.145 256 I CA 1.773 63.081 61.300 0.013 0.000 1.462 256 I CB -1.367 36.639 38.000 0.009 0.000 1.102 256 I HN 0.742 nan 8.210 nan 0.000 0.433 257 F N 0.690 120.656 119.950 0.026 0.000 2.582 257 F HA 0.461 4.977 4.527 -0.018 0.000 0.290 257 F C 2.418 178.245 175.800 0.044 0.000 1.115 257 F CA 1.051 59.078 58.000 0.045 0.000 1.445 257 F CB -1.079 37.951 39.000 0.049 0.000 1.126 257 F HN 0.389 nan 8.300 nan 0.000 0.574 258 G N 0.602 109.413 108.800 0.018 0.000 2.422 258 G HA2 0.059 4.008 3.960 -0.018 0.000 0.218 258 G HA3 0.059 4.008 3.960 -0.018 0.000 0.218 258 G C 1.611 176.516 174.900 0.008 0.000 1.140 258 G CA 1.725 46.824 45.100 -0.002 0.000 0.775 258 G HN 1.114 nan 8.290 nan 0.000 0.545 259 I N 0.194 120.776 120.570 0.019 0.000 3.444 259 I HA 0.684 4.844 4.170 -0.018 0.000 0.287 259 I C 2.475 178.619 176.117 0.046 0.000 1.302 259 I CA 1.668 62.983 61.300 0.024 0.000 1.368 259 I CB -0.878 37.133 38.000 0.018 0.000 1.048 259 I HN 0.406 nan 8.210 nan 0.000 0.487 260 A N -1.258 121.604 122.820 0.070 0.000 1.970 260 A HA 0.604 4.913 4.320 -0.018 0.000 0.204 260 A C 0.383 178.098 177.584 0.218 0.000 1.325 260 A CA 0.476 52.579 52.037 0.110 0.000 0.767 260 A CB 0.445 19.503 19.000 0.097 0.000 0.949 260 A HN 1.141 nan 8.150 nan 0.000 0.481 261 F N -1.042 118.908 119.950 -0.000 0.000 3.055 261 F HA 0.499 5.031 4.527 0.008 0.000 0.358 261 F C 0.393 176.189 175.800 -0.007 0.000 1.262 261 F CA 0.186 58.185 58.000 -0.001 0.000 1.172 261 F CB 0.419 39.421 39.000 0.004 0.000 1.503 261 F HN 1.012 nan 8.300 nan 0.000 0.621 262 S N 2.927 118.354 115.700 -0.455 0.000 3.330 262 S HA 0.208 4.668 4.470 -0.018 0.000 0.630 262 S C 0.101 174.574 174.600 -0.211 0.000 2.776 262 S CA 1.276 59.217 58.200 -0.433 0.000 3.494 262 S CB -1.957 60.823 63.200 -0.700 0.000 0.291 262 S HN 2.487 nan 8.310 nan 0.000 1.451 263 N N -1.417 117.169 118.700 -0.190 0.000 3.134 263 N HA 0.746 5.475 4.740 -0.018 0.000 0.235 263 N C -0.859 174.586 175.510 -0.109 0.000 1.092 263 N CA 1.081 54.067 53.050 -0.108 0.000 1.038 263 N CB 0.212 38.650 38.487 -0.082 0.000 1.684 263 N HN 2.131 nan 8.380 nan 0.000 0.551 264 K N -0.188 120.170 120.400 -0.070 0.000 2.276 264 K HA 0.765 5.075 4.320 -0.018 0.000 0.283 264 K C 1.393 177.957 176.600 -0.060 0.000 1.044 264 K CA 0.490 56.735 56.287 -0.071 0.000 0.944 264 K CB 0.170 32.653 32.500 -0.028 0.000 1.012 264 K HN 1.688 nan 8.250 nan 0.000 0.472 265 R N 0.008 120.464 120.500 -0.074 0.000 2.323 265 R HA 0.352 4.681 4.340 -0.018 0.000 0.198 265 R C 1.884 178.163 176.300 -0.036 0.000 0.988 265 R CA 2.391 58.457 56.100 -0.056 0.000 1.041 265 R CB -2.117 28.144 30.300 -0.064 0.000 0.926 265 R HN 2.374 nan 8.270 nan 0.000 0.476 266 W N -3.303 117.979 121.300 -0.029 0.000 3.294 266 W HA 0.131 4.780 4.660 -0.018 0.000 0.316 266 W C 1.862 178.374 176.519 -0.012 0.000 0.623 266 W CA 2.078 59.417 57.345 -0.010 0.000 0.724 266 W CB -1.863 27.595 29.460 -0.002 0.000 0.880 266 W HN 1.981 nan 8.180 nan 0.000 0.464 267 L N -0.759 120.462 121.223 -0.004 0.000 4.040 267 L HA 0.447 4.776 4.340 -0.018 0.000 0.410 267 L C 1.381 178.251 176.870 0.000 0.000 1.187 267 L CA 4.477 59.316 54.840 -0.003 0.000 0.956 267 L CB -3.416 38.638 42.059 -0.008 0.000 2.022 267 L HN 3.573 nan 8.230 nan 0.000 0.897 268 H N -5.864 113.208 119.070 0.004 0.000 2.958 268 H HA 0.101 4.647 4.556 -0.018 0.000 0.274 268 H C 2.335 177.661 175.328 -0.003 0.000 1.184 268 H CA 2.451 58.501 56.048 0.003 0.000 1.143 268 H CB -2.346 27.420 29.762 0.007 0.000 1.297 268 H HN 2.709 nan 8.280 nan 0.000 0.356 269 F N -0.814 119.132 119.950 -0.007 0.000 2.802 269 F HA 0.432 4.949 4.527 -0.018 0.000 0.300 269 F C 2.936 178.745 175.800 0.014 0.000 1.168 269 F CA 1.585 59.588 58.000 0.006 0.000 1.433 269 F CB -1.516 37.475 39.000 -0.014 0.000 1.115 269 F HN 1.380 nan 8.300 nan 0.000 0.582 270 F N -0.669 119.258 119.950 -0.038 0.000 2.325 270 F HA 0.188 4.704 4.527 -0.018 0.000 0.299 270 F C 2.468 178.220 175.800 -0.079 0.000 1.090 270 F CA 2.440 60.375 58.000 -0.108 0.000 1.392 270 F CB -1.236 37.573 39.000 -0.318 0.000 1.053 270 F HN 0.512 nan 8.300 nan 0.000 0.521 271 M N -0.024 119.549 119.600 -0.044 0.000 2.516 271 M HA 0.485 4.954 4.480 -0.018 0.000 0.259 271 M C 2.384 178.688 176.300 0.008 0.000 1.146 271 M CA 1.303 56.588 55.300 -0.025 0.000 1.122 271 M CB -1.588 31.000 32.600 -0.021 0.000 1.341 271 M HN 0.944 nan 8.290 nan 0.000 0.478 272 L N -2.025 119.220 121.223 0.036 0.000 2.209 272 L HA 0.259 4.589 4.340 -0.018 0.000 0.207 272 L C 2.456 179.381 176.870 0.092 0.000 1.094 272 L CA 1.968 56.838 54.840 0.050 0.000 0.790 272 L CB -1.696 40.395 42.059 0.053 0.000 0.932 272 L HN 0.680 nan 8.230 nan 0.000 0.447 273 F N 0.567 120.495 119.950 -0.036 0.000 2.293 273 F HA 0.141 4.655 4.527 -0.021 0.000 0.297 273 F C 2.242 178.027 175.800 -0.025 0.000 1.089 273 F CA 1.284 59.267 58.000 -0.028 0.000 1.377 273 F CB -0.068 38.914 39.000 -0.030 0.000 1.051 273 F HN 0.093 nan 8.300 nan 0.000 0.511 274 V N 0.150 120.043 119.914 -0.035 0.000 2.667 274 V HA -0.004 4.105 4.120 -0.018 0.000 0.252 274 V C -0.098 175.923 176.094 -0.122 0.000 1.065 274 V CA 2.293 64.528 62.300 -0.109 0.000 1.083 274 V CB -2.301 29.502 31.823 -0.032 0.000 0.692 274 V HN 0.231 nan 8.190 nan 0.000 0.468 275 P HA 0.361 nan 4.420 nan 0.000 0.226 275 P C 1.352 178.598 177.300 -0.089 0.000 1.161 275 P CA 2.135 65.195 63.100 -0.067 0.000 0.804 275 P CB 0.091 31.770 31.700 -0.035 0.000 0.829 276 V N -2.333 117.507 119.914 -0.124 0.000 3.633 276 V HA 0.468 4.577 4.120 -0.018 0.000 0.283 276 V C 2.074 178.041 176.094 -0.212 0.000 1.305 276 V CA 2.339 64.561 62.300 -0.130 0.000 1.153 276 V CB -1.162 30.610 31.823 -0.085 0.000 0.950 276 V HN 0.348 nan 8.190 nan 0.000 0.432 277 T N -1.916 112.480 114.554 -0.263 0.000 3.056 277 T HA 0.344 4.683 4.350 -0.018 0.000 0.243 277 T C 1.923 176.530 174.700 -0.154 0.000 0.995 277 T CA 1.171 63.104 62.100 -0.277 0.000 1.091 277 T CB -0.084 68.536 68.868 -0.413 0.000 0.990 277 T HN 0.474 nan 8.240 nan 0.000 0.464 278 G N 0.552 109.279 108.800 -0.122 0.000 2.494 278 G HA2 0.341 4.291 3.960 -0.018 0.000 0.216 278 G HA3 0.341 4.291 3.960 -0.018 0.000 0.216 278 G C 1.765 176.630 174.900 -0.057 0.000 1.140 278 G CA 1.285 46.340 45.100 -0.075 0.000 0.801 278 G HN 0.720 nan 8.290 nan 0.000 0.536 279 L N -1.361 119.825 121.223 -0.062 0.000 2.249 279 L HA 0.459 4.789 4.340 -0.018 0.000 0.207 279 L C 2.798 179.643 176.870 -0.043 0.000 1.090 279 L CA 1.726 56.539 54.840 -0.045 0.000 0.802 279 L CB -1.829 40.205 42.059 -0.042 0.000 0.947 279 L HN 0.596 nan 8.230 nan 0.000 0.453 280 W N -1.624 119.642 121.300 -0.056 0.000 2.905 280 W HA 0.335 4.985 4.660 -0.018 0.000 0.251 280 W C 2.422 178.916 176.519 -0.042 0.000 1.305 280 W CA 2.691 60.008 57.345 -0.047 0.000 1.465 280 W CB -0.324 29.102 29.460 -0.056 0.000 1.122 280 W HN 0.651 nan 8.180 nan 0.000 0.659 281 M N 0.419 119.991 119.600 -0.047 0.000 2.325 281 M HA 0.289 4.758 4.480 -0.018 0.000 0.265 281 M C 2.303 178.587 176.300 -0.027 0.000 1.094 281 M CA 2.644 57.922 55.300 -0.037 0.000 1.161 281 M CB -1.569 31.005 32.600 -0.043 0.000 1.358 281 M HN 0.686 nan 8.290 nan 0.000 0.446 282 S N 0.666 116.350 115.700 -0.026 0.000 2.428 282 S HA 0.392 4.851 4.470 -0.018 0.000 0.230 282 S C 2.264 176.854 174.600 -0.017 0.000 1.014 282 S CA 1.629 59.818 58.200 -0.019 0.000 0.957 282 S CB -0.654 62.538 63.200 -0.015 0.000 0.784 282 S HN 1.135 nan 8.310 nan 0.000 0.499 283 A N 0.589 123.398 122.820 -0.018 0.000 2.067 283 A HA 0.426 4.735 4.320 -0.018 0.000 0.217 283 A C 2.328 179.904 177.584 -0.013 0.000 1.156 283 A CA 1.349 53.377 52.037 -0.014 0.000 0.683 283 A CB -0.789 18.202 19.000 -0.015 0.000 0.808 283 A HN 1.014 nan 8.150 nan 0.000 0.455 284 I N -1.445 119.116 120.570 -0.015 0.000 2.585 284 I HA 0.272 4.432 4.170 -0.018 0.000 0.254 284 I C 2.459 178.569 176.117 -0.012 0.000 1.129 284 I CA 1.646 62.938 61.300 -0.012 0.000 1.455 284 I CB -1.720 36.272 38.000 -0.013 0.000 1.111 284 I HN 0.353 nan 8.210 nan 0.000 0.433 285 G N 0.107 108.898 108.800 -0.014 0.000 2.448 285 G HA2 0.121 4.071 3.960 -0.018 0.000 0.218 285 G HA3 0.121 4.071 3.960 -0.018 0.000 0.218 285 G C 1.615 176.502 174.900 -0.021 0.000 1.135 285 G CA 1.517 46.607 45.100 -0.016 0.000 0.784 285 G HN 1.074 nan 8.290 nan 0.000 0.543 286 V N 0.670 120.571 119.914 -0.021 0.000 2.591 286 V HA 0.348 4.458 4.120 -0.018 0.000 0.249 286 V C 2.897 178.982 176.094 -0.016 0.000 1.053 286 V CA 2.186 64.471 62.300 -0.025 0.000 1.068 286 V CB -0.611 31.200 31.823 -0.020 0.000 0.689 286 V HN 0.349 nan 8.190 nan 0.000 0.462 287 V N 0.108 120.016 119.914 -0.010 0.000 2.871 287 V HA 0.160 4.269 4.120 -0.018 0.000 0.256 287 V C 2.384 178.476 176.094 -0.003 0.000 1.082 287 V CA 2.439 64.736 62.300 -0.005 0.000 1.105 287 V CB -0.795 31.025 31.823 -0.005 0.000 0.713 287 V HN 0.491 nan 8.190 nan 0.000 0.473 288 G N -0.584 108.213 108.800 -0.004 0.000 2.494 288 G HA2 0.176 4.125 3.960 -0.018 0.000 0.216 288 G HA3 0.176 4.125 3.960 -0.018 0.000 0.216 288 G C 1.395 176.297 174.900 0.004 0.000 1.140 288 G CA 1.488 46.587 45.100 -0.000 0.000 0.801 288 G HN 1.001 nan 8.290 nan 0.000 0.536 289 L N -0.058 121.165 121.223 -0.001 0.000 2.375 289 L HA 0.736 5.066 4.340 -0.018 0.000 0.215 289 L C 2.791 179.675 176.870 0.024 0.000 1.108 289 L CA 1.732 56.577 54.840 0.008 0.000 0.830 289 L CB -1.137 40.906 42.059 -0.027 0.000 0.959 289 L HN 0.388 nan 8.230 nan 0.000 0.457 290 A N -0.914 121.912 122.820 0.010 0.000 2.169 290 A HA 0.449 4.759 4.320 -0.018 0.000 0.212 290 A C 2.210 179.799 177.584 0.008 0.000 1.153 290 A CA 1.623 53.668 52.037 0.013 0.000 0.756 290 A CB -0.533 18.471 19.000 0.006 0.000 0.813 290 A HN 1.268 nan 8.150 nan 0.000 0.471 291 L N -1.206 120.021 121.223 0.006 0.000 2.286 291 L HA 0.171 4.500 4.340 -0.018 0.000 0.203 291 L C 2.379 179.248 176.870 -0.002 0.000 1.068 291 L CA 1.758 56.598 54.840 0.000 0.000 0.811 291 L CB -2.375 39.685 42.059 0.000 0.000 0.989 291 L HN 0.669 nan 8.230 nan 0.000 0.467 292 N N 0.391 119.095 118.700 0.007 0.000 2.166 292 N HA 0.010 4.739 4.740 -0.018 0.000 0.186 292 N C 2.109 177.610 175.510 -0.016 0.000 1.019 292 N CA 3.384 56.438 53.050 0.007 0.000 0.856 292 N CB -0.927 37.578 38.487 0.030 0.000 0.993 292 N HN 1.139 nan 8.380 nan 0.000 0.426 293 L N -0.553 120.658 121.223 -0.020 0.000 2.072 293 L HA 0.450 4.779 4.340 -0.018 0.000 0.205 293 L C 2.872 179.684 176.870 -0.097 0.000 1.079 293 L CA 2.120 56.896 54.840 -0.106 0.000 0.752 293 L CB -2.080 39.922 42.059 -0.096 0.000 0.906 293 L HN 0.874 nan 8.230 nan 0.000 0.436 294 R N -0.144 120.326 120.500 -0.049 0.000 2.404 294 R HA 0.608 4.937 4.340 -0.018 0.000 0.236 294 R C 1.144 177.424 176.300 -0.034 0.000 1.044 294 R CA 1.227 57.304 56.100 -0.039 0.000 1.133 294 R CB -1.946 28.342 30.300 -0.020 0.000 1.142 294 R HN 2.525 nan 8.270 nan 0.000 0.512 295 S N -3.671 112.005 115.700 -0.039 0.000 3.530 295 S HA 0.286 4.745 4.470 -0.018 0.000 0.618 295 S C 0.334 174.923 174.600 -0.018 0.000 0.591 295 S CA 0.781 58.963 58.200 -0.030 0.000 1.420 295 S CB -2.256 60.926 63.200 -0.029 0.000 0.954 295 S HN 2.165 nan 8.310 nan 0.000 0.956 296 Y N -1.288 119.004 120.300 -0.014 0.000 2.264 296 Y HA 0.919 5.458 4.550 -0.018 0.000 0.090 296 Y C 1.071 176.968 175.900 -0.006 0.000 1.174 296 Y CA 1.658 59.753 58.100 -0.008 0.000 1.723 296 Y CB -0.711 37.747 38.460 -0.004 0.000 1.091 296 Y HN 1.734 nan 8.280 nan 0.000 0.216 297 D N -3.797 116.602 120.400 -0.002 0.000 2.582 297 D HA 0.445 5.074 4.640 -0.018 0.000 0.126 297 D C 2.054 178.356 176.300 0.003 0.000 1.413 297 D CA 2.690 56.690 54.000 -0.000 0.000 1.518 297 D CB -0.631 40.169 40.800 0.000 0.000 1.965 297 D HN 2.386 nan 8.370 nan 0.000 0.196 298 F N -0.571 119.382 119.950 0.005 0.000 2.559 298 F HA -0.044 4.472 4.527 -0.018 0.000 0.681 298 F C 1.705 177.510 175.800 0.008 0.000 0.488 298 F CA 2.998 61.003 58.000 0.008 0.000 0.759 298 F CB -2.299 36.708 39.000 0.011 0.000 1.634 298 F HN 1.841 nan 8.300 nan 0.000 0.264 299 I N -0.103 120.471 120.570 0.007 0.000 2.797 299 I HA 1.005 5.164 4.170 -0.018 0.000 0.310 299 I C 1.392 177.512 176.117 0.005 0.000 0.990 299 I CA -0.157 61.147 61.300 0.007 0.000 1.228 299 I CB 0.277 38.282 38.000 0.008 0.000 1.406 299 I HN 2.748 nan 8.210 nan 0.000 0.534 300 S N 1.243 116.946 115.700 0.005 0.000 2.964 300 S HA 0.405 4.864 4.470 -0.018 0.000 0.829 300 S C 0.888 175.490 174.600 0.003 0.000 0.843 300 S CA 1.366 59.568 58.200 0.003 0.000 1.458 300 S CB -1.877 61.325 63.200 0.002 0.000 1.044 300 S HN 2.619 nan 8.310 nan 0.000 0.490 301 Q N 1.065 120.867 119.800 0.004 0.000 2.364 301 Q HA 0.387 4.717 4.340 -0.018 0.000 0.209 301 Q C 2.026 178.028 176.000 0.003 0.000 0.977 301 Q CA 2.558 58.364 55.803 0.004 0.000 0.885 301 Q CB -1.743 26.997 28.738 0.004 0.000 0.941 301 Q HN 2.846 nan 8.270 nan 0.000 0.464 302 E N -3.108 117.093 120.200 0.002 0.000 4.976 302 E HA -0.306 4.033 4.350 -0.018 0.000 0.222 302 E C 1.991 178.592 176.600 0.002 0.000 0.944 302 E CA 3.257 59.657 56.400 0.002 0.000 1.778 302 E CB -2.735 26.966 29.700 0.001 0.000 1.790 302 E HN 1.968 nan 8.360 nan 0.000 0.404 303 I N -0.674 119.898 120.570 0.002 0.000 2.867 303 I HA 0.715 4.874 4.170 -0.018 0.000 0.265 303 I C 2.853 178.971 176.117 0.002 0.000 1.162 303 I CA 2.639 63.940 61.300 0.002 0.000 1.471 303 I CB -1.261 36.740 38.000 0.003 0.000 1.123 303 I HN 1.370 nan 8.210 nan 0.000 0.440 304 R N 0.428 120.930 120.500 0.002 0.000 2.265 304 R HA 0.607 4.937 4.340 -0.018 0.000 0.194 304 R C 2.292 178.593 176.300 0.002 0.000 0.931 304 R CA 1.225 57.326 56.100 0.002 0.000 1.032 304 R CB -1.188 29.114 30.300 0.003 0.000 0.980 304 R HN 1.092 nan 8.270 nan 0.000 0.497 305 A N 0.039 122.860 122.820 0.002 0.000 2.123 305 A HA 0.500 4.809 4.320 -0.018 0.000 0.214 305 A C 2.359 179.944 177.584 0.001 0.000 1.152 305 A CA 1.192 53.230 52.037 0.001 0.000 0.728 305 A CB -0.126 18.875 19.000 0.001 0.000 0.814 305 A HN 0.775 nan 8.150 nan 0.000 0.464 306 A N -1.323 121.497 122.820 0.001 0.000 2.252 306 A HA 0.452 4.762 4.320 -0.018 0.000 0.213 306 A C 1.708 179.292 177.584 0.001 0.000 1.188 306 A CA 1.186 53.223 52.037 0.001 0.000 0.863 306 A CB -0.201 18.799 19.000 0.001 0.000 0.893 306 A HN 0.561 nan 8.150 nan 0.000 0.495 307 E N -0.281 119.919 120.200 0.001 0.000 2.479 307 E HA 0.252 4.591 4.350 -0.018 0.000 0.193 307 E C 0.626 177.226 176.600 0.001 0.000 1.049 307 E CA 0.701 57.102 56.400 0.001 0.000 0.870 307 E CB -1.259 28.442 29.700 0.001 0.000 0.944 307 E HN 0.755 nan 8.360 nan 0.000 0.492 308 D N 0.475 120.876 120.400 0.001 0.000 2.662 308 D HA 0.476 5.105 4.640 -0.018 0.000 0.228 308 D C -0.101 176.199 176.300 0.001 0.000 1.093 308 D CA 0.017 54.018 54.000 0.001 0.000 1.075 308 D CB -0.461 40.340 40.800 0.001 0.000 1.122 308 D HN 0.479 nan 8.370 nan 0.000 0.475 309 P HA 0.515 nan 4.420 nan 0.000 0.232 309 P C 0.933 178.233 177.300 0.000 0.000 1.170 309 P CA 2.134 65.235 63.100 0.000 0.000 0.824 309 P CB 0.390 32.090 31.700 0.000 0.000 0.896 310 E N -3.619 116.582 120.200 0.000 0.000 4.379 310 E HA 0.568 4.907 4.350 -0.018 0.000 0.159 310 E C 0.311 176.911 176.600 0.000 0.000 1.246 310 E CA 0.290 56.690 56.400 0.000 0.000 0.723 310 E CB -0.137 29.564 29.700 0.000 0.000 2.553 310 E HN 0.430 nan 8.360 nan 0.000 0.543 311 F N 0.993 120.943 119.950 0.001 0.000 2.404 311 F HA 0.759 5.275 4.527 -0.018 0.000 0.358 311 F C 0.822 176.622 175.800 0.001 0.000 1.120 311 F CA 1.104 59.104 58.000 0.001 0.000 1.144 311 F CB -0.104 38.896 39.000 0.001 0.000 1.133 311 F HN 1.008 nan 8.300 nan 0.000 0.495 312 E N 0.794 120.994 120.200 0.001 0.000 3.139 312 E HA 0.682 5.022 4.350 -0.018 0.000 0.230 312 E C 1.222 177.823 176.600 0.001 0.000 1.162 312 E CA 0.619 57.020 56.400 0.001 0.000 0.976 312 E CB -0.874 28.827 29.700 0.001 0.000 3.084 312 E HN 2.737 nan 8.360 nan 0.000 0.569 313 T N -1.599 112.956 114.554 0.001 0.000 0.709 313 T HA 0.473 4.813 4.350 -0.018 0.000 0.756 313 T C 0.217 174.918 174.700 0.002 0.000 0.989 313 T CA 1.016 63.117 62.100 0.002 0.000 3.990 313 T CB -2.626 66.243 68.868 0.001 0.000 2.255 313 T HN 2.175 nan 8.240 nan 0.000 0.391 314 F N -0.431 119.520 119.950 0.002 0.000 3.578 314 F HA 0.874 5.390 4.527 -0.018 0.000 0.328 314 F C 1.709 177.511 175.800 0.003 0.000 1.214 314 F CA 0.136 58.138 58.000 0.003 0.000 0.929 314 F CB -0.074 38.928 39.000 0.003 0.000 1.612 314 F HN 1.777 nan 8.300 nan 0.000 0.524 315 Y N -0.324 119.978 120.300 0.003 0.000 2.546 315 Y HA 0.352 4.891 4.550 -0.018 0.000 0.287 315 Y C 2.084 177.987 175.900 0.004 0.000 1.158 315 Y CA 2.315 60.417 58.100 0.004 0.000 1.307 315 Y CB -1.294 37.169 38.460 0.004 0.000 1.036 315 Y HN 1.443 nan 8.280 nan 0.000 0.532 316 T N -1.152 113.404 114.554 0.004 0.000 3.015 316 T HA 0.293 4.633 4.350 -0.018 0.000 0.250 316 T C 1.913 176.616 174.700 0.004 0.000 1.057 316 T CA 1.373 63.475 62.100 0.004 0.000 1.066 316 T CB -0.335 68.535 68.868 0.004 0.000 0.959 316 T HN 0.495 nan 8.240 nan 0.000 0.488 317 K N 1.024 121.426 120.400 0.003 0.000 2.305 317 K HA 0.294 4.603 4.320 -0.018 0.000 0.199 317 K C 1.996 178.598 176.600 0.002 0.000 1.047 317 K CA 1.314 57.603 56.287 0.002 0.000 0.976 317 K CB -1.459 31.042 32.500 0.002 0.000 0.765 317 K HN 0.710 nan 8.250 nan 0.000 0.474 318 N N -0.168 118.533 118.700 0.003 0.000 2.325 318 N HA 0.379 5.108 4.740 -0.018 0.000 0.182 318 N C 2.112 177.624 175.510 0.003 0.000 1.088 318 N CA 1.028 54.079 53.050 0.002 0.000 0.879 318 N CB -0.362 38.126 38.487 0.002 0.000 0.983 318 N HN 0.511 nan 8.380 nan 0.000 0.471 319 L N -0.798 120.427 121.223 0.004 0.000 2.253 319 L HA 0.661 4.990 4.340 -0.018 0.000 0.205 319 L C 2.990 179.863 176.870 0.005 0.000 1.078 319 L CA 1.466 56.309 54.840 0.005 0.000 0.805 319 L CB -1.489 40.574 42.059 0.006 0.000 0.963 319 L HN 0.684 nan 8.230 nan 0.000 0.459 320 L N -1.236 119.990 121.223 0.004 0.000 2.554 320 L HA 0.561 4.891 4.340 -0.018 0.000 0.226 320 L C 2.581 179.453 176.870 0.003 0.000 1.137 320 L CA 1.849 56.692 54.840 0.004 0.000 0.863 320 L CB -1.643 40.418 42.059 0.004 0.000 0.985 320 L HN 0.880 nan 8.230 nan 0.000 0.451 321 L N -1.844 119.380 121.223 0.003 0.000 2.515 321 L HA 0.356 4.685 4.340 -0.018 0.000 0.223 321 L C 2.179 179.050 176.870 0.002 0.000 1.079 321 L CA 1.600 56.441 54.840 0.002 0.000 0.857 321 L CB -2.010 40.050 42.059 0.001 0.000 1.050 321 L HN 0.745 nan 8.230 nan 0.000 0.476 322 N N -0.204 118.498 118.700 0.002 0.000 2.336 322 N HA 0.361 5.091 4.740 -0.018 0.000 0.189 322 N C 1.492 177.004 175.510 0.003 0.000 1.113 322 N CA 1.624 54.675 53.050 0.002 0.000 0.858 322 N CB 0.125 38.613 38.487 0.002 0.000 0.970 322 N HN 0.864 nan 8.380 nan 0.000 0.471 323 E N -1.152 119.050 120.200 0.004 0.000 2.536 323 E HA 0.371 4.710 4.350 -0.018 0.000 0.220 323 E C 1.986 178.589 176.600 0.005 0.000 0.876 323 E CA 0.613 57.016 56.400 0.006 0.000 1.190 323 E CB -0.618 29.087 29.700 0.008 0.000 1.191 323 E HN 0.511 nan 8.360 nan 0.000 0.557 324 G N 0.223 109.026 108.800 0.004 0.000 2.539 324 G HA2 0.285 4.234 3.960 -0.018 0.000 0.215 324 G HA3 0.285 4.234 3.960 -0.018 0.000 0.215 324 G C 1.643 176.543 174.900 0.001 0.000 1.141 324 G CA 1.401 46.503 45.100 0.003 0.000 0.806 324 G HN 0.949 nan 8.290 nan 0.000 0.533 325 I N 0.042 120.612 120.570 0.001 0.000 3.462 325 I HA 0.549 4.709 4.170 -0.018 0.000 0.290 325 I C 2.686 178.802 176.117 -0.002 0.000 1.236 325 I CA 1.516 62.815 61.300 -0.001 0.000 1.418 325 I CB -1.115 36.885 38.000 -0.001 0.000 1.102 325 I HN 0.364 nan 8.210 nan 0.000 0.441 326 R N 0.643 121.142 120.500 -0.001 0.000 2.161 326 R HA 0.482 4.811 4.340 -0.018 0.000 0.213 326 R C 2.352 178.650 176.300 -0.002 0.000 1.055 326 R CA 1.451 57.550 56.100 -0.002 0.000 0.996 326 R CB -1.231 29.069 30.300 -0.001 0.000 0.901 326 R HN 1.132 nan 8.270 nan 0.000 0.456 327 A N -1.467 121.353 122.820 0.000 0.000 2.132 327 A HA 0.308 4.617 4.320 -0.018 0.000 0.213 327 A C 2.563 180.147 177.584 -0.001 0.000 1.154 327 A CA 1.062 53.100 52.037 0.001 0.000 0.753 327 A CB -0.904 18.100 19.000 0.006 0.000 0.826 327 A HN 1.006 nan 8.150 nan 0.000 0.469 328 W N -0.781 120.518 121.300 -0.002 0.000 2.407 328 W HA 0.372 5.022 4.660 -0.018 0.000 0.305 328 W C 1.844 178.361 176.519 -0.005 0.000 1.196 328 W CA 1.915 59.258 57.345 -0.003 0.000 1.311 328 W CB -0.854 28.604 29.460 -0.003 0.000 1.135 328 W HN 0.553 nan 8.180 nan 0.000 0.514 329 M N -0.931 118.666 119.600 -0.005 0.000 2.219 329 M HA 0.749 5.218 4.480 -0.018 0.000 0.280 329 M C 1.847 178.141 176.300 -0.009 0.000 1.189 329 M CA 0.595 55.890 55.300 -0.007 0.000 1.010 329 M CB -0.017 32.579 32.600 -0.007 0.000 1.422 329 M HN 2.198 nan 8.290 nan 0.000 0.504 330 A N -2.774 120.039 122.820 -0.011 0.000 3.132 330 A HA 0.076 4.386 4.320 -0.018 0.000 0.266 330 A C 0.089 177.664 177.584 -0.015 0.000 1.216 330 A CA 1.298 53.327 52.037 -0.013 0.000 0.985 330 A CB -2.820 16.172 19.000 -0.014 0.000 1.102 330 A HN 2.641 nan 8.150 nan 0.000 0.833 331 P HA 0.587 nan 4.420 nan 0.000 0.262 331 P C 0.167 177.456 177.300 -0.017 0.000 1.199 331 P CA 1.904 64.996 63.100 -0.014 0.000 0.763 331 P CB 0.300 31.993 31.700 -0.011 0.000 0.790 332 Q N -0.204 119.584 119.800 -0.021 0.000 1.859 332 Q HA 0.346 4.676 4.340 -0.018 0.000 0.180 332 Q C 1.322 177.304 176.000 -0.031 0.000 0.765 332 Q CA 1.386 57.174 55.803 -0.025 0.000 0.888 332 Q CB -0.805 27.917 28.738 -0.027 0.000 1.230 332 Q HN 0.657 nan 8.270 nan 0.000 0.402 333 D N 0.035 120.418 120.400 -0.029 0.000 2.091 333 D HA 0.274 4.904 4.640 -0.018 0.000 0.199 333 D C 1.412 177.694 176.300 -0.031 0.000 0.980 333 D CA 1.683 55.662 54.000 -0.034 0.000 0.831 333 D CB -0.201 40.584 40.800 -0.026 0.000 0.987 333 D HN 1.076 nan 8.370 nan 0.000 0.460 334 Q N -0.758 119.029 119.800 -0.023 0.000 2.279 334 Q HA 0.583 4.913 4.340 -0.018 0.000 0.256 334 Q C -1.352 174.634 176.000 -0.022 0.000 0.937 334 Q CA -0.655 55.135 55.803 -0.021 0.000 0.933 334 Q CB 0.418 29.147 28.738 -0.016 0.000 1.189 334 Q HN 0.532 nan 8.270 nan 0.000 0.417 335 P HA 0.508 nan 4.420 nan 0.000 0.254 335 P C 0.357 177.647 177.300 -0.018 0.000 1.620 335 P CA 1.698 64.785 63.100 -0.022 0.000 1.050 335 P CB -0.507 31.178 31.700 -0.025 0.000 1.539 336 H N -3.976 115.084 119.070 -0.016 0.000 3.640 336 H HA 0.472 5.017 4.556 -0.018 0.000 0.240 336 H C 1.750 177.070 175.328 -0.012 0.000 1.003 336 H CA 1.771 57.811 56.048 -0.014 0.000 1.082 336 H CB -0.024 29.730 29.762 -0.013 0.000 1.327 336 H HN 0.419 nan 8.280 nan 0.000 0.692 337 E N 0.978 121.170 120.200 -0.013 0.000 2.102 337 E HA 0.179 4.519 4.350 -0.018 0.000 0.190 337 E C 1.363 177.957 176.600 -0.011 0.000 0.971 337 E CA 0.878 57.271 56.400 -0.012 0.000 0.821 337 E CB -1.109 28.583 29.700 -0.012 0.000 0.777 337 E HN 1.195 nan 8.360 nan 0.000 0.460 338 N N -1.823 116.870 118.700 -0.012 0.000 2.525 338 N HA 0.576 5.305 4.740 -0.018 0.000 0.271 338 N C 0.299 175.803 175.510 -0.011 0.000 1.194 338 N CA 0.383 53.426 53.050 -0.011 0.000 0.964 338 N CB 0.266 38.745 38.487 -0.013 0.000 1.126 338 N HN 1.014 nan 8.380 nan 0.000 0.452 339 F N -1.174 118.770 119.950 -0.010 0.000 1.958 339 F HA 0.744 5.260 4.527 -0.018 0.000 0.222 339 F C 0.848 176.643 175.800 -0.009 0.000 1.284 339 F CA 0.256 58.251 58.000 -0.009 0.000 1.207 339 F CB -0.133 38.862 39.000 -0.008 0.000 2.041 339 F HN 0.961 nan 8.300 nan 0.000 0.109 340 V N 0.402 120.311 119.914 -0.008 0.000 2.385 340 V HA 0.635 4.744 4.120 -0.018 0.000 0.269 340 V C 0.116 176.206 176.094 -0.007 0.000 1.043 340 V CA 0.376 62.672 62.300 -0.007 0.000 0.906 340 V CB -0.444 31.375 31.823 -0.006 0.000 0.995 340 V HN 2.196 nan 8.190 nan 0.000 0.467 341 F N 3.088 123.033 119.950 -0.007 0.000 2.938 341 F HA 0.694 5.210 4.527 -0.018 0.000 0.370 341 F C -0.353 175.443 175.800 -0.007 0.000 0.981 341 F CA 1.026 59.022 58.000 -0.007 0.000 1.108 341 F CB -0.548 38.447 39.000 -0.008 0.000 1.086 341 F HN 0.832 nan 8.300 nan 0.000 0.569 342 P HA 0.544 nan 4.420 nan 0.000 0.311 342 P C 0.967 178.264 177.300 -0.006 0.000 1.395 342 P CA 3.196 66.292 63.100 -0.007 0.000 0.860 342 P CB -0.226 31.469 31.700 -0.007 0.000 2.148 343 E N -4.149 116.048 120.200 -0.006 0.000 3.286 343 E HA 0.069 4.409 4.350 -0.018 0.000 0.292 343 E C 0.612 177.209 176.600 -0.005 0.000 0.928 343 E CA 1.967 58.364 56.400 -0.005 0.000 0.982 343 E CB -2.840 26.857 29.700 -0.005 0.000 1.500 343 E HN 2.302 nan 8.360 nan 0.000 0.441 344 E N -3.615 116.582 120.200 -0.005 0.000 2.271 344 E HA 0.319 4.658 4.350 -0.018 0.000 0.223 344 E C 1.333 177.931 176.600 -0.004 0.000 1.223 344 E CA 2.061 58.459 56.400 -0.004 0.000 0.704 344 E CB -2.854 26.844 29.700 -0.004 0.000 1.194 344 E HN 2.501 nan 8.360 nan 0.000 0.375 345 V N -2.986 116.926 119.914 -0.004 0.000 3.899 345 V HA 0.717 4.827 4.120 -0.018 0.000 0.397 345 V C 1.365 177.456 176.094 -0.004 0.000 1.633 345 V CA 0.910 63.207 62.300 -0.004 0.000 1.575 345 V CB -0.202 31.619 31.823 -0.004 0.000 1.066 345 V HN 1.868 nan 8.190 nan 0.000 0.504 346 L N -0.771 120.450 121.223 -0.004 0.000 2.777 346 L HA 1.044 5.373 4.340 -0.018 0.000 0.195 346 L C -0.351 176.517 176.870 -0.004 0.000 1.190 346 L CA -0.414 54.424 54.840 -0.004 0.000 0.933 346 L CB -1.396 40.660 42.059 -0.005 0.000 1.758 346 L HN 0.579 nan 8.230 nan 0.000 0.515 347 P HA 0.768 nan 4.420 nan 0.000 0.284 347 P C -0.039 177.260 177.300 -0.003 0.000 1.292 347 P CA 1.140 64.239 63.100 -0.003 0.000 0.800 347 P CB 0.423 32.121 31.700 -0.003 0.000 1.188 348 R N -1.601 118.897 120.500 -0.003 0.000 1.507 348 R HA 0.345 4.675 4.340 -0.018 0.000 0.404 348 R C 0.054 176.353 176.300 -0.003 0.000 1.291 348 R CA 0.714 56.813 56.100 -0.003 0.000 1.082 348 R CB -2.074 28.224 30.300 -0.003 0.000 3.235 348 R HN 2.228 nan 8.270 nan 0.000 0.491 349 G N -0.217 108.582 108.800 -0.002 0.000 2.618 349 G HA2 0.783 4.733 3.960 -0.018 0.000 0.280 349 G HA3 0.783 4.733 3.960 -0.018 0.000 0.280 349 G C 0.311 175.210 174.900 -0.002 0.000 1.458 349 G CA 1.127 46.225 45.100 -0.002 0.000 1.224 349 G HN 1.916 nan 8.290 nan 0.000 0.576 350 N N -0.293 118.405 118.700 -0.002 0.000 2.271 350 N HA 0.610 5.339 4.740 -0.018 0.000 0.267 350 N C 1.267 176.776 175.510 -0.002 0.000 0.987 350 N CA 1.455 54.504 53.050 -0.002 0.000 0.824 350 N CB 0.256 38.742 38.487 -0.002 0.000 1.775 350 N HN 1.469 nan 8.380 nan 0.000 0.728 351 A N -1.799 121.019 122.820 -0.002 0.000 1.806 351 A HA 0.835 5.144 4.320 -0.018 0.000 0.193 351 A C 1.376 178.958 177.584 -0.003 0.000 1.883 351 A CA 1.353 53.389 52.037 -0.002 0.000 1.434 351 A CB -0.533 18.466 19.000 -0.002 0.000 1.505 351 A HN 2.322 nan 8.150 nan 0.000 0.364 352 L N 0.000 121.221 121.223 -0.003 0.000 2.949 352 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 352 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 352 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502