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_D 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 3.960 3.960 0.000 0.000 0.244 34 G C 0.000 174.822 174.900 -0.130 0.000 0.946 34 G CA 0.000 45.021 45.100 -0.131 0.000 0.502 35 I N -0.072 120.508 120.570 0.016 0.000 2.928 35 I HA 0.550 4.720 4.170 0.000 0.000 0.266 35 I C 2.864 179.021 176.117 0.066 0.000 1.234 35 I CA 2.008 63.388 61.300 0.134 0.000 1.483 35 I CB -0.965 37.101 38.000 0.110 0.000 1.097 35 I HN 0.566 nan 8.210 nan 0.000 0.455 36 L N -0.293 120.914 121.223 -0.026 0.000 2.109 36 L HA 0.266 4.607 4.340 0.000 0.000 0.207 36 L C 2.932 179.755 176.870 -0.079 0.000 1.086 36 L CA 2.275 57.094 54.840 -0.036 0.000 0.760 36 L CB -1.880 40.136 42.059 -0.071 0.000 0.910 36 L HN 0.976 nan 8.230 nan 0.000 0.437 37 L N -2.509 118.594 121.223 -0.200 0.000 2.201 37 L HA 0.036 4.376 4.340 0.000 0.000 0.212 37 L C 2.620 179.368 176.870 -0.203 0.000 1.105 37 L CA 2.263 56.940 54.840 -0.271 0.000 0.775 37 L CB -1.790 40.009 42.059 -0.433 0.000 0.913 37 L HN 0.595 nan 8.230 nan 0.000 0.440 38 F N -0.084 119.862 119.950 -0.006 0.000 2.416 38 F HA 0.068 4.595 4.527 0.000 0.000 0.296 38 F C 0.887 176.711 175.800 0.040 0.000 1.099 38 F CA 1.242 59.246 58.000 0.006 0.000 1.427 38 F CB -0.917 38.070 39.000 -0.021 0.000 1.079 38 F HN 0.258 nan 8.300 nan 0.000 0.536 39 P HA 0.098 nan 4.420 nan 0.000 0.239 39 P C 1.219 178.623 177.300 0.173 0.000 1.188 39 P CA 1.677 64.886 63.100 0.182 0.000 0.794 39 P CB -0.699 31.080 31.700 0.131 0.000 0.937 40 C N -0.832 118.528 119.300 0.099 0.000 2.518 40 C HA 0.667 5.128 4.460 0.000 0.000 0.283 40 C C 2.849 177.866 174.990 0.046 0.000 1.351 40 C CA 1.449 60.487 59.018 0.034 0.000 1.745 40 C CB -0.516 27.195 27.740 -0.048 0.000 2.107 40 C HN 0.362 nan 8.230 nan 0.000 0.502 41 A N -1.985 120.881 122.820 0.077 0.000 2.206 41 A HA 0.119 4.439 4.320 0.000 0.000 0.211 41 A C 1.897 179.584 177.584 0.173 0.000 1.158 41 A CA 1.328 53.416 52.037 0.084 0.000 0.761 41 A CB -0.653 18.398 19.000 0.084 0.000 0.801 41 A HN 0.788 nan 8.150 nan 0.000 0.473 42 Y N -0.744 119.609 120.300 0.088 0.000 2.479 42 Y HA 0.197 4.747 4.550 0.000 0.000 0.283 42 Y C 2.354 178.335 175.900 0.135 0.000 1.109 42 Y CA 1.071 59.236 58.100 0.109 0.000 1.239 42 Y CB 0.193 38.721 38.460 0.114 0.000 1.108 42 Y HN 0.194 nan 8.280 nan 0.000 0.548 43 L N -0.753 120.576 121.223 0.176 0.000 2.209 43 L HA 0.300 4.640 4.340 0.000 0.000 0.207 43 L C 2.427 179.383 176.870 0.144 0.000 1.094 43 L CA 1.735 56.688 54.840 0.188 0.000 0.790 43 L CB -1.934 40.270 42.059 0.241 0.000 0.932 43 L HN 0.382 nan 8.230 nan 0.000 0.447 44 A N -0.531 122.328 122.820 0.065 0.000 1.970 44 A HA 0.314 4.634 4.320 0.000 0.000 0.216 44 A C 2.366 180.010 177.584 0.099 0.000 1.170 44 A CA 2.062 54.130 52.037 0.052 0.000 0.645 44 A CB -0.716 18.261 19.000 -0.038 0.000 0.816 44 A HN 1.373 nan 8.150 nan 0.000 0.447 45 L N -1.447 119.811 121.223 0.059 0.000 2.446 45 L HA 0.428 4.768 4.340 0.000 0.000 0.219 45 L C 2.280 179.195 176.870 0.075 0.000 1.116 45 L CA 1.624 56.505 54.840 0.068 0.000 0.844 45 L CB -1.726 40.351 42.059 0.031 0.000 0.970 45 L HN 0.508 nan 8.230 nan 0.000 0.457 46 G N -1.274 107.524 108.800 -0.003 0.000 2.744 46 G HA2 0.269 4.229 3.960 0.000 0.000 0.211 46 G HA3 0.269 4.229 3.960 0.000 0.000 0.211 46 G C 1.432 176.393 174.900 0.102 0.000 1.146 46 G CA 1.083 46.154 45.100 -0.048 0.000 0.787 46 G HN 0.673 nan 8.290 nan 0.000 0.534 47 G N -0.450 108.464 108.800 0.191 0.000 2.673 47 G HA2 0.011 3.971 3.960 0.000 0.000 0.208 47 G HA3 0.011 3.971 3.960 0.000 0.000 0.208 47 G C 1.326 176.367 174.900 0.236 0.000 1.128 47 G CA 0.193 45.434 45.100 0.234 0.000 0.805 47 G HN 0.344 nan 8.290 nan 0.000 0.526 48 W N 1.548 122.899 121.300 0.085 0.000 2.381 48 W HA 0.074 4.734 4.660 0.000 0.000 0.301 48 W C 2.629 179.183 176.519 0.058 0.000 1.205 48 W CA 2.602 59.992 57.345 0.075 0.000 1.285 48 W CB -0.031 29.468 29.460 0.065 0.000 1.133 48 W HN 0.134 nan 8.180 nan 0.000 0.521 49 L N -0.374 121.071 121.223 0.370 0.000 2.395 49 L HA 0.139 4.479 4.340 0.000 0.000 0.218 49 L C 2.134 179.056 176.870 0.086 0.000 1.130 49 L CA 2.559 57.532 54.840 0.222 0.000 0.826 49 L CB -2.375 39.840 42.059 0.259 0.000 0.941 49 L HN 0.322 nan 8.230 nan 0.000 0.451 50 T N -1.776 112.841 114.554 0.104 0.000 2.939 50 T HA 0.226 4.576 4.350 0.000 0.000 0.254 50 T C 2.273 177.008 174.700 0.058 0.000 1.041 50 T CA 1.405 63.578 62.100 0.122 0.000 1.142 50 T CB -0.575 68.386 68.868 0.155 0.000 0.874 50 T HN 0.513 nan 8.240 nan 0.000 0.452 51 G N 0.609 109.403 108.800 -0.010 0.000 2.422 51 G HA2 0.275 4.235 3.960 0.000 0.000 0.218 51 G HA3 0.275 4.235 3.960 0.000 0.000 0.218 51 G C 1.338 176.144 174.900 -0.157 0.000 1.140 51 G CA 1.500 46.557 45.100 -0.071 0.000 0.775 51 G HN 0.768 nan 8.290 nan 0.000 0.545 52 T N -0.801 113.602 114.554 -0.252 0.000 3.256 52 T HA 0.603 4.953 4.350 0.000 0.000 0.237 52 T C 1.080 175.633 174.700 -0.245 0.000 0.908 52 T CA 1.238 63.153 62.100 -0.309 0.000 0.966 52 T CB -0.606 67.948 68.868 -0.523 0.000 1.134 52 T HN 0.461 nan 8.240 nan 0.000 0.573 53 T N -0.679 113.735 114.554 -0.234 0.000 3.384 53 T HA 0.437 4.788 4.350 0.000 0.000 0.271 53 T C 0.245 174.524 174.700 -0.701 0.000 0.837 53 T CA -0.087 61.768 62.100 -0.408 0.000 0.888 53 T CB 0.135 68.830 68.868 -0.289 0.000 1.224 53 T HN 0.212 nan 8.240 nan 0.000 0.612 54 F N 1.134 121.058 119.950 -0.044 0.000 2.766 54 F HA 0.637 5.164 4.527 0.000 0.000 0.355 54 F C 0.229 175.993 175.800 -0.061 0.000 1.434 54 F CA -0.783 57.196 58.000 -0.035 0.000 1.139 54 F CB 1.462 40.459 39.000 -0.004 0.000 1.816 54 F HN 0.418 nan 8.300 nan 0.000 0.600 55 V N -0.861 119.079 119.914 0.043 0.000 3.427 55 V HA 1.026 5.146 4.120 0.000 0.000 0.311 55 V C 0.066 176.142 176.094 -0.031 0.000 1.473 55 V CA 0.132 62.424 62.300 -0.013 0.000 0.978 55 V CB 1.373 33.165 31.823 -0.051 0.000 1.101 55 V HN 0.377 nan 8.190 nan 0.000 0.481 56 T N -4.145 110.377 114.554 -0.053 0.000 2.560 56 T HA 0.872 5.222 4.350 0.000 0.000 0.236 56 T C 0.776 175.439 174.700 -0.062 0.000 1.580 56 T CA 2.229 64.298 62.100 -0.053 0.000 1.027 56 T CB -0.428 68.417 68.868 -0.038 0.000 2.127 56 T HN 2.579 nan 8.240 nan 0.000 0.408 57 S N -2.878 112.788 115.700 -0.057 0.000 7.124 57 S HA 0.408 4.879 4.470 0.000 0.000 0.059 57 S C 2.433 177.001 174.600 -0.054 0.000 1.445 57 S CA 2.286 60.449 58.200 -0.062 0.000 1.094 57 S CB -1.136 62.025 63.200 -0.064 0.000 1.323 57 S HN 2.714 nan 8.310 nan 0.000 0.544 58 W N -1.071 120.201 121.300 -0.047 0.000 2.612 58 W HA -0.110 4.551 4.660 0.000 0.000 0.266 58 W C 1.806 178.302 176.519 -0.039 0.000 1.034 58 W CA 2.445 59.767 57.345 -0.038 0.000 0.531 58 W CB -2.753 26.688 29.460 -0.032 0.000 2.052 58 W HN 2.255 nan 8.180 nan 0.000 1.427 59 Y N -2.335 117.938 120.300 -0.046 0.000 2.526 59 Y HA 0.666 5.216 4.550 0.000 0.000 0.265 59 Y C 1.689 177.559 175.900 -0.049 0.000 1.092 59 Y CA 1.820 59.893 58.100 -0.045 0.000 1.277 59 Y CB 0.106 38.535 38.460 -0.052 0.000 1.228 59 Y HN 1.876 nan 8.280 nan 0.000 0.507 60 T N -0.685 113.836 114.554 -0.056 0.000 3.176 60 T HA 0.667 5.017 4.350 0.000 0.000 0.337 60 T C 0.208 174.870 174.700 -0.063 0.000 0.957 60 T CA 0.805 62.868 62.100 -0.061 0.000 1.092 60 T CB -1.344 67.478 68.868 -0.077 0.000 1.018 60 T HN 2.460 nan 8.240 nan 0.000 0.473 61 H N 0.980 120.018 119.070 -0.054 0.000 1.452 61 H HA 0.311 4.867 4.556 0.000 0.000 0.090 61 H C 1.521 176.818 175.328 -0.052 0.000 0.624 61 H CA 1.300 57.316 56.048 -0.053 0.000 1.901 61 H CB -1.588 28.138 29.762 -0.061 0.000 2.257 61 H HN 2.757 nan 8.280 nan 0.000 0.961 62 G N -1.795 106.971 108.800 -0.057 0.000 2.318 62 G HA2 0.734 4.694 3.960 0.000 0.000 0.306 62 G HA3 0.734 4.694 3.960 0.000 0.000 0.306 62 G C -0.402 174.461 174.900 -0.061 0.000 1.696 62 G CA 1.036 46.102 45.100 -0.056 0.000 0.905 62 G HN 2.624 nan 8.290 nan 0.000 0.700 63 L N 0.169 121.352 121.223 -0.068 0.000 2.656 63 L HA 1.051 5.391 4.340 0.000 0.000 0.252 63 L C 1.627 178.448 176.870 -0.082 0.000 1.129 63 L CA 0.312 55.106 54.840 -0.076 0.000 0.962 63 L CB 0.532 42.538 42.059 -0.087 0.000 1.565 63 L HN 2.837 nan 8.230 nan 0.000 0.389 64 A N -0.420 122.341 122.820 -0.097 0.000 2.640 64 A HA 0.314 4.634 4.320 0.000 0.000 0.300 64 A C 0.959 178.485 177.584 -0.097 0.000 1.499 64 A CA 1.426 53.396 52.037 -0.113 0.000 0.759 64 A CB -2.167 16.756 19.000 -0.127 0.000 1.048 64 A HN 2.935 nan 8.150 nan 0.000 0.450 65 S N -0.168 115.484 115.700 -0.081 0.000 2.498 65 S HA 0.708 5.178 4.470 0.000 0.000 0.314 65 S C 1.363 175.920 174.600 -0.072 0.000 1.141 65 S CA 1.048 59.210 58.200 -0.064 0.000 1.087 65 S CB -0.935 62.235 63.200 -0.051 0.000 1.178 65 S HN 2.451 nan 8.310 nan 0.000 0.533 66 S N 0.472 116.126 115.700 -0.076 0.000 3.631 66 S HA 0.246 4.716 4.470 0.000 0.000 0.366 66 S C 1.268 175.780 174.600 -0.147 0.000 0.993 66 S CA 1.032 59.178 58.200 -0.091 0.000 1.167 66 S CB -2.592 60.582 63.200 -0.043 0.000 0.909 66 S HN 2.592 nan 8.310 nan 0.000 0.478 67 Y N -3.940 116.237 120.300 -0.205 0.000 3.389 67 Y HA 0.314 4.864 4.550 0.000 0.000 0.213 67 Y C 1.095 176.913 175.900 -0.136 0.000 1.272 67 Y CA 1.313 59.284 58.100 -0.214 0.000 1.444 67 Y CB -2.222 36.067 38.460 -0.284 0.000 1.445 67 Y HN 2.575 nan 8.280 nan 0.000 0.583 68 L N -1.282 119.875 121.223 -0.110 0.000 2.492 68 L HA 0.998 5.338 4.340 0.000 0.000 0.259 68 L C -0.651 176.175 176.870 -0.073 0.000 1.229 68 L CA 0.187 54.979 54.840 -0.079 0.000 0.903 68 L CB 0.413 42.435 42.059 -0.062 0.000 1.114 68 L HN 2.272 nan 8.230 nan 0.000 0.494 69 E N -0.252 119.902 120.200 -0.077 0.000 2.356 69 E HA 0.713 5.063 4.350 0.000 0.000 0.275 69 E C 0.898 177.462 176.600 -0.060 0.000 0.904 69 E CA -0.026 56.331 56.400 -0.072 0.000 0.757 69 E CB 1.765 31.412 29.700 -0.089 0.000 1.232 69 E HN 1.702 nan 8.360 nan 0.000 0.442 70 G N -1.227 107.542 108.800 -0.051 0.000 2.598 70 G HA2 0.194 4.154 3.960 0.000 0.000 0.215 70 G HA3 0.194 4.154 3.960 0.000 0.000 0.215 70 G C 1.285 176.162 174.900 -0.038 0.000 1.131 70 G CA 2.008 47.084 45.100 -0.039 0.000 0.785 70 G HN 1.493 nan 8.290 nan 0.000 0.539 71 C N -1.630 117.639 119.300 -0.053 0.000 3.276 71 C HA 0.623 5.083 4.460 0.000 0.000 0.512 71 C C 1.699 176.643 174.990 -0.077 0.000 1.376 71 C CA 1.240 60.227 59.018 -0.050 0.000 2.319 71 C CB -0.445 27.261 27.740 -0.056 0.000 3.330 71 C HN 1.065 nan 8.230 nan 0.000 0.596 72 N N -1.102 117.532 118.700 -0.110 0.000 2.758 72 N HA 0.301 5.041 4.740 0.000 0.000 0.248 72 N C 0.402 175.780 175.510 -0.220 0.000 1.076 72 N CA 1.349 54.296 53.050 -0.172 0.000 0.696 72 N CB -2.470 35.898 38.487 -0.198 0.000 0.979 72 N HN 2.342 nan 8.380 nan 0.000 0.550 73 F N -1.243 118.612 119.950 -0.159 0.000 2.403 73 F HA 0.999 5.526 4.527 0.000 0.000 0.320 73 F C 1.194 176.901 175.800 -0.154 0.000 1.176 73 F CA -0.097 57.815 58.000 -0.146 0.000 1.206 73 F CB 0.894 39.827 39.000 -0.112 0.000 1.235 73 F HN 1.925 nan 8.300 nan 0.000 0.565 74 L N 1.108 122.264 121.223 -0.113 0.000 2.845 74 L HA 0.766 5.106 4.340 0.000 0.000 0.253 74 L C -0.099 176.789 176.870 0.030 0.000 0.959 74 L CA 0.603 55.400 54.840 -0.072 0.000 1.001 74 L CB 0.613 42.603 42.059 -0.115 0.000 1.374 74 L HN 2.302 nan 8.230 nan 0.000 0.469 75 T N -0.635 113.925 114.554 0.009 0.000 3.853 75 T HA 0.680 5.031 4.350 0.000 0.000 0.296 75 T C 2.321 176.994 174.700 -0.045 0.000 0.928 75 T CA 2.627 64.754 62.100 0.044 0.000 1.190 75 T CB -0.914 67.889 68.868 -0.109 0.000 1.066 75 T HN 2.364 nan 8.240 nan 0.000 0.458 76 V N 1.119 120.966 119.914 -0.110 0.000 0.660 76 V HA 0.157 4.277 4.120 0.000 0.000 0.092 76 V C 2.069 178.080 176.094 -0.137 0.000 1.212 76 V CA 4.295 66.527 62.300 -0.113 0.000 3.197 76 V CB -2.003 29.772 31.823 -0.080 0.000 0.416 76 V HN 2.777 nan 8.190 nan 0.000 0.405 77 A N -2.252 120.510 122.820 -0.096 0.000 1.856 77 A HA 0.540 4.861 4.320 0.000 0.000 0.234 77 A C 0.883 178.426 177.584 -0.069 0.000 1.328 77 A CA 0.993 52.980 52.037 -0.083 0.000 0.673 77 A CB -2.151 16.735 19.000 -0.190 0.000 1.190 77 A HN 2.841 nan 8.150 nan 0.000 0.248 78 V N 1.403 121.285 119.914 -0.052 0.000 2.763 78 V HA 0.650 4.770 4.120 0.000 0.000 0.306 78 V C 1.235 177.313 176.094 -0.027 0.000 1.059 78 V CA 0.901 63.175 62.300 -0.044 0.000 1.138 78 V CB 0.549 32.345 31.823 -0.045 0.000 0.940 78 V HN 2.409 nan 8.190 nan 0.000 0.489 79 S N 2.894 118.579 115.700 -0.025 0.000 2.498 79 S HA 0.668 5.138 4.470 0.000 0.000 0.281 79 S C 0.447 175.044 174.600 -0.006 0.000 1.265 79 S CA 0.687 58.878 58.200 -0.016 0.000 1.071 79 S CB -0.399 62.790 63.200 -0.018 0.000 0.894 79 S HN 2.244 nan 8.310 nan 0.000 0.491 97 A N 0.281 123.221 122.820 0.201 0.000 2.042 97 A HA 0.703 5.023 4.320 0.000 0.000 0.207 97 A C 1.658 179.354 177.584 0.186 0.000 1.598 97 A CA 2.332 54.495 52.037 0.209 0.000 0.818 97 A CB -0.361 18.812 19.000 0.288 0.000 1.169 97 A HN 1.855 nan 8.150 nan 0.000 0.548 98 Q N -1.855 118.093 119.800 0.247 0.000 3.096 98 Q HA 0.558 4.898 4.340 0.000 0.000 0.247 98 Q C 0.470 176.488 176.000 0.029 0.000 1.098 98 Q CA 0.138 56.036 55.803 0.160 0.000 0.536 98 Q CB -0.030 28.852 28.738 0.240 0.000 4.614 98 Q HN 1.907 nan 8.270 nan 0.000 0.294 99 G N -1.140 107.661 108.800 0.003 0.000 4.357 99 G HA2 0.579 4.539 3.960 0.000 0.000 0.234 99 G HA3 0.579 4.539 3.960 0.000 0.000 0.234 99 G C -0.479 174.396 174.900 -0.042 0.000 3.600 99 G CA 1.588 46.630 45.100 -0.097 0.000 0.615 99 G HN 1.225 nan 8.290 nan 0.000 0.209 100 D N -0.872 119.535 120.400 0.012 0.000 3.076 100 D HA 0.768 5.408 4.640 0.000 0.000 0.301 100 D C 0.171 176.610 176.300 0.232 0.000 1.260 100 D CA -0.263 53.801 54.000 0.108 0.000 1.027 100 D CB 0.998 41.880 40.800 0.138 0.000 1.370 100 D HN 0.469 nan 8.370 nan 0.000 0.602 101 F N -1.468 118.533 119.950 0.085 0.000 2.925 101 F HA 0.430 4.957 4.527 0.000 0.000 0.359 101 F C 2.166 178.039 175.800 0.122 0.000 1.038 101 F CA 1.729 59.797 58.000 0.113 0.000 1.130 101 F CB 0.973 39.993 39.000 0.034 0.000 1.093 101 F HN 0.688 nan 8.300 nan 0.000 0.561 102 T N -0.956 113.651 114.554 0.088 0.000 2.999 102 T HA 0.311 4.661 4.350 0.000 0.000 0.247 102 T C 1.889 176.598 174.700 0.014 0.000 1.012 102 T CA 0.960 63.055 62.100 -0.008 0.000 1.048 102 T CB -0.278 68.616 68.868 0.043 0.000 1.020 102 T HN 0.075 nan 8.240 nan 0.000 0.478 103 R N -0.307 120.242 120.500 0.081 0.000 2.156 103 R HA 0.266 4.606 4.340 0.000 0.000 0.207 103 R C 1.976 178.346 176.300 0.116 0.000 1.040 103 R CA 1.037 57.185 56.100 0.081 0.000 1.013 103 R CB -1.454 28.903 30.300 0.095 0.000 0.931 103 R HN 0.739 nan 8.270 nan 0.000 0.465 104 W N -0.176 121.111 121.300 -0.022 0.000 2.476 104 W HA 0.115 4.775 4.660 0.000 0.000 0.281 104 W C 2.143 178.636 176.519 -0.044 0.000 1.230 104 W CA 1.017 58.353 57.345 -0.014 0.000 1.287 104 W CB -0.027 29.439 29.460 0.009 0.000 1.108 104 W HN 0.466 nan 8.180 nan 0.000 0.567 105 C N 0.862 120.145 119.300 -0.028 0.000 2.613 105 C HA 0.415 4.875 4.460 0.000 0.000 0.273 105 C C 2.279 177.153 174.990 -0.192 0.000 1.304 105 C CA 1.572 60.460 59.018 -0.216 0.000 1.702 105 C CB -1.755 25.806 27.740 -0.299 0.000 1.792 105 C HN 0.462 nan 8.230 nan 0.000 0.588 106 Q N -0.735 118.980 119.800 -0.142 0.000 2.141 106 Q HA 0.354 4.694 4.340 0.000 0.000 0.194 106 Q C 2.479 178.411 176.000 -0.112 0.000 0.975 106 Q CA 1.727 57.468 55.803 -0.104 0.000 0.834 106 Q CB -1.146 27.557 28.738 -0.059 0.000 0.916 106 Q HN 1.412 nan 8.270 nan 0.000 0.484 107 L N -0.527 120.627 121.223 -0.116 0.000 2.201 107 L HA 0.497 4.837 4.340 0.000 0.000 0.212 107 L C 1.702 178.487 176.870 -0.143 0.000 1.105 107 L CA 2.243 57.019 54.840 -0.108 0.000 0.775 107 L CB -1.090 40.918 42.059 -0.085 0.000 0.913 107 L HN 0.976 nan 8.230 nan 0.000 0.440 108 G N -5.004 103.654 108.800 -0.237 0.000 2.562 108 G HA2 0.545 4.505 3.960 0.000 0.000 0.190 108 G HA3 0.545 4.505 3.960 0.000 0.000 0.190 108 G C 0.945 175.580 174.900 -0.442 0.000 1.196 108 G CA 0.908 45.856 45.100 -0.253 0.000 0.986 108 G HN 1.624 nan 8.290 nan 0.000 0.512 109 G N -1.559 106.895 108.800 -0.576 0.000 2.353 109 G HA2 -0.047 3.913 3.960 0.000 0.000 0.258 109 G HA3 -0.047 3.913 3.960 0.000 0.000 0.258 109 G C 1.836 176.604 174.900 -0.220 0.000 1.013 109 G CA 2.305 46.899 45.100 -0.843 0.000 0.622 109 G HN 2.019 nan 8.290 nan 0.000 0.535 110 L N -1.108 120.062 121.223 -0.087 0.000 2.022 110 L HA 0.530 4.870 4.340 0.000 0.000 0.204 110 L C 2.566 179.560 176.870 0.206 0.000 1.076 110 L CA 2.385 57.269 54.840 0.072 0.000 0.749 110 L CB -1.699 40.385 42.059 0.041 0.000 0.903 110 L HN 0.677 nan 8.230 nan 0.000 0.439 111 W N 0.887 122.212 121.300 0.040 0.000 2.584 111 W HA 0.079 4.739 4.660 0.000 0.000 0.264 111 W C 2.441 179.030 176.519 0.117 0.000 1.264 111 W CA 2.115 59.516 57.345 0.093 0.000 1.306 111 W CB -0.022 29.472 29.460 0.057 0.000 1.110 111 W HN 0.462 nan 8.180 nan 0.000 0.606 112 T N -0.977 113.713 114.554 0.227 0.000 3.007 112 T HA -0.167 4.183 4.350 0.000 0.000 0.270 112 T C 1.314 176.090 174.700 0.126 0.000 1.107 112 T CA 1.311 63.490 62.100 0.132 0.000 1.118 112 T CB -0.524 68.414 68.868 0.116 0.000 0.889 112 T HN 0.200 nan 8.240 nan 0.000 0.506 113 F N 0.743 120.692 119.950 -0.001 0.000 2.622 113 F HA 0.364 4.891 4.527 0.000 0.000 0.288 113 F C 2.431 178.230 175.800 -0.002 0.000 1.120 113 F CA 0.159 58.193 58.000 0.055 0.000 1.423 113 F CB 0.168 39.258 39.000 0.150 0.000 1.127 113 F HN 0.135 nan 8.300 nan 0.000 0.588 114 I N -0.343 120.211 120.570 -0.026 0.000 2.761 114 I HA 0.242 4.413 4.170 0.000 0.000 0.261 114 I C 2.160 178.147 176.117 -0.215 0.000 1.198 114 I CA 1.617 62.862 61.300 -0.092 0.000 1.482 114 I CB -1.752 36.282 38.000 0.057 0.000 1.100 114 I HN 0.240 nan 8.210 nan 0.000 0.445 115 A N -0.661 121.928 122.820 -0.386 0.000 2.303 115 A HA 0.564 4.884 4.320 0.000 0.000 0.217 115 A C 2.110 179.571 177.584 -0.205 0.000 1.205 115 A CA 1.225 53.053 52.037 -0.349 0.000 0.875 115 A CB -0.352 18.058 19.000 -0.984 0.000 0.910 115 A HN 1.350 nan 8.150 nan 0.000 0.501 116 L N -2.388 118.701 121.223 -0.224 0.000 2.316 116 L HA 0.362 4.702 4.340 0.000 0.000 0.207 116 L C 2.427 179.185 176.870 -0.188 0.000 1.070 116 L CA 1.942 56.688 54.840 -0.157 0.000 0.820 116 L CB -1.996 40.005 42.059 -0.096 0.000 0.992 116 L HN 0.761 nan 8.230 nan 0.000 0.466 117 H N -1.444 117.395 119.070 -0.385 0.000 2.553 117 H HA 0.411 4.967 4.556 0.000 0.000 0.276 117 H C 2.483 177.666 175.328 -0.240 0.000 0.979 117 H CA 1.448 57.279 56.048 -0.361 0.000 1.268 117 H CB -0.006 29.306 29.762 -0.751 0.000 1.450 117 H HN 0.530 nan 8.280 nan 0.000 0.527 118 G N -0.343 108.287 108.800 -0.283 0.000 2.539 118 G HA2 0.230 4.190 3.960 0.000 0.000 0.215 118 G HA3 0.230 4.190 3.960 0.000 0.000 0.215 118 G C 1.897 176.539 174.900 -0.431 0.000 1.141 118 G CA 1.121 46.017 45.100 -0.340 0.000 0.806 118 G HN 0.843 nan 8.290 nan 0.000 0.533 119 A N 0.133 122.769 122.820 -0.307 0.000 1.911 119 A HA 0.348 4.668 4.320 0.000 0.000 0.212 119 A C 1.993 179.543 177.584 -0.056 0.000 1.189 119 A CA 0.814 52.733 52.037 -0.197 0.000 0.639 119 A CB -0.335 18.688 19.000 0.038 0.000 0.839 119 A HN 0.283 nan 8.150 nan 0.000 0.449 120 F N 1.182 121.044 119.950 -0.146 0.000 2.187 120 F HA 0.128 4.655 4.527 0.000 0.000 0.295 120 F C 2.259 177.993 175.800 -0.111 0.000 1.091 120 F CA 1.265 59.203 58.000 -0.103 0.000 1.308 120 F CB -0.574 38.375 39.000 -0.085 0.000 1.030 120 F HN 0.199 nan 8.300 nan 0.000 0.487 121 G N 0.903 109.630 108.800 -0.122 0.000 2.418 121 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 121 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 121 G C 1.918 176.667 174.900 -0.252 0.000 1.158 121 G CA 1.979 46.961 45.100 -0.197 0.000 0.771 121 G HN 0.791 nan 8.290 nan 0.000 0.545 122 L N 0.229 121.310 121.223 -0.237 0.000 3.210 122 L HA -0.033 4.308 4.340 0.000 0.000 0.221 122 L C 3.560 180.311 176.870 -0.199 0.000 3.867 122 L CA 5.315 60.021 54.840 -0.223 0.000 0.726 122 L CB -1.698 40.237 42.059 -0.206 0.000 2.988 122 L HN 2.345 nan 8.230 nan 0.000 0.412 123 I N -4.318 116.130 120.570 -0.204 0.000 4.907 123 I HA 0.126 4.296 4.170 0.000 0.000 0.038 123 I C 2.433 178.461 176.117 -0.148 0.000 0.635 123 I CA 4.226 65.418 61.300 -0.180 0.000 0.206 123 I CB -1.958 35.928 38.000 -0.191 0.000 0.320 123 I HN 3.156 nan 8.210 nan 0.000 0.150 124 G N -2.825 105.888 108.800 -0.145 0.000 4.230 124 G HA2 -0.105 3.855 3.960 0.000 0.000 0.340 124 G HA3 -0.105 3.855 3.960 0.000 0.000 0.340 124 G C 2.245 177.085 174.900 -0.100 0.000 1.315 124 G CA 3.294 48.322 45.100 -0.119 0.000 1.033 124 G HN 2.900 nan 8.290 nan 0.000 0.741 125 F N 0.305 120.202 119.950 -0.088 0.000 2.367 125 F HA 0.510 5.037 4.527 0.000 0.000 0.298 125 F C 3.616 179.371 175.800 -0.075 0.000 1.094 125 F CA 3.588 61.545 58.000 -0.072 0.000 1.409 125 F CB -1.014 37.949 39.000 -0.061 0.000 1.064 125 F HN 1.115 nan 8.300 nan 0.000 0.528 126 M N 0.463 120.009 119.600 -0.090 0.000 2.419 126 M HA 0.377 4.858 4.480 0.000 0.000 0.264 126 M C 2.331 178.575 176.300 -0.093 0.000 1.082 126 M CA 1.801 57.046 55.300 -0.091 0.000 1.119 126 M CB -2.006 30.528 32.600 -0.111 0.000 1.398 126 M HN 1.036 nan 8.290 nan 0.000 0.453 127 L N -0.727 120.432 121.223 -0.106 0.000 2.463 127 L HA 0.570 4.910 4.340 0.000 0.000 0.219 127 L C 2.526 179.343 176.870 -0.089 0.000 1.088 127 L CA 1.606 56.380 54.840 -0.109 0.000 0.849 127 L CB -1.997 39.974 42.059 -0.147 0.000 1.012 127 L HN 0.758 nan 8.230 nan 0.000 0.468 128 R N -0.504 119.948 120.500 -0.080 0.000 2.173 128 R HA 0.259 4.599 4.340 0.000 0.000 0.208 128 R C 2.110 178.381 176.300 -0.048 0.000 1.035 128 R CA 1.602 57.665 56.100 -0.062 0.000 1.004 128 R CB -1.346 28.919 30.300 -0.059 0.000 0.917 128 R HN 0.962 nan 8.270 nan 0.000 0.462 129 Q N -1.368 118.403 119.800 -0.049 0.000 2.482 129 Q HA 0.393 4.734 4.340 0.000 0.000 0.209 129 Q C 1.580 177.559 176.000 -0.036 0.000 0.961 129 Q CA 1.125 56.904 55.803 -0.040 0.000 0.945 129 Q CB -0.826 27.888 28.738 -0.040 0.000 1.012 129 Q HN 1.232 nan 8.270 nan 0.000 0.515 130 F N -1.748 118.178 119.950 -0.040 0.000 2.735 130 F HA 0.712 5.239 4.527 0.000 0.000 0.308 130 F C 1.342 177.123 175.800 -0.031 0.000 1.112 130 F CA 1.250 59.229 58.000 -0.035 0.000 1.235 130 F CB -0.147 38.829 39.000 -0.040 0.000 1.027 130 F HN 0.566 nan 8.300 nan 0.000 0.528 131 E N -0.879 119.302 120.200 -0.031 0.000 2.550 131 E HA 0.431 4.781 4.350 0.000 0.000 0.206 131 E C 1.665 178.253 176.600 -0.020 0.000 0.845 131 E CA 1.302 57.687 56.400 -0.025 0.000 1.461 131 E CB -0.554 29.128 29.700 -0.030 0.000 1.452 131 E HN 1.069 nan 8.360 nan 0.000 0.780 132 I N 0.650 121.206 120.570 -0.022 0.000 2.556 132 I HA 0.693 4.863 4.170 0.000 0.000 0.251 132 I C 2.797 178.905 176.117 -0.015 0.000 1.105 132 I CA 1.648 62.938 61.300 -0.018 0.000 1.436 132 I CB -0.869 37.119 38.000 -0.020 0.000 1.139 132 I HN 0.589 nan 8.210 nan 0.000 0.438 133 A N 0.469 123.278 122.820 -0.018 0.000 2.209 133 A HA 0.217 4.537 4.320 0.000 0.000 0.212 133 A C 2.410 179.986 177.584 -0.013 0.000 1.158 133 A CA 1.715 53.743 52.037 -0.015 0.000 0.742 133 A CB -0.852 18.137 19.000 -0.017 0.000 0.790 133 A HN 0.955 nan 8.150 nan 0.000 0.472 134 R N -1.777 118.715 120.500 -0.013 0.000 2.254 134 R HA 0.579 4.919 4.340 0.000 0.000 0.193 134 R C 1.920 178.215 176.300 -0.008 0.000 0.929 134 R CA 1.387 57.480 56.100 -0.011 0.000 1.038 134 R CB -1.356 28.937 30.300 -0.012 0.000 1.009 134 R HN 0.884 nan 8.270 nan 0.000 0.512 135 L N -1.004 120.214 121.223 -0.008 0.000 2.590 135 L HA 0.776 5.116 4.340 0.000 0.000 0.181 135 L C 2.671 179.538 176.870 -0.005 0.000 1.134 135 L CA 1.161 55.998 54.840 -0.006 0.000 0.850 135 L CB -1.124 40.932 42.059 -0.005 0.000 1.172 135 L HN 0.402 nan 8.230 nan 0.000 0.498 136 V N -0.844 119.066 119.914 -0.006 0.000 2.523 136 V HA 0.720 4.840 4.120 0.000 0.000 0.226 136 V C 1.415 177.506 176.094 -0.006 0.000 1.107 136 V CA 1.543 63.840 62.300 -0.005 0.000 1.121 136 V CB -0.246 31.574 31.823 -0.005 0.000 0.753 136 V HN 1.864 nan 8.190 nan 0.000 0.497 137 G N -3.665 105.131 108.800 -0.008 0.000 2.368 137 G HA2 0.564 4.524 3.960 0.000 0.000 0.302 137 G HA3 0.564 4.524 3.960 0.000 0.000 0.302 137 G C -0.157 174.737 174.900 -0.009 0.000 1.329 137 G CA 0.483 45.578 45.100 -0.008 0.000 0.935 137 G HN 2.333 nan 8.290 nan 0.000 0.590 138 V N -2.522 117.387 119.914 -0.009 0.000 5.534 138 V HA 0.393 4.513 4.120 0.000 0.000 0.325 138 V C 0.932 177.019 176.094 -0.012 0.000 0.622 138 V CA 2.526 64.821 62.300 -0.009 0.000 1.198 138 V CB -1.991 29.828 31.823 -0.007 0.000 1.407 138 V HN 2.713 nan 8.190 nan 0.000 0.477 139 R N 2.560 123.052 120.500 -0.014 0.000 4.394 139 R HA 0.753 5.093 4.340 0.000 0.000 0.257 139 R C -0.361 175.928 176.300 -0.018 0.000 1.727 139 R CA 0.839 56.928 56.100 -0.018 0.000 1.497 139 R CB -0.928 29.361 30.300 -0.019 0.000 1.406 139 R HN 1.922 nan 8.270 nan 0.000 0.745 140 P HA 0.132 nan 4.420 nan 0.000 0.229 140 P C 1.681 178.970 177.300 -0.019 0.000 1.160 140 P CA 1.418 64.508 63.100 -0.016 0.000 0.855 140 P CB 0.106 31.799 31.700 -0.012 0.000 0.898 141 Y N -0.680 119.608 120.300 -0.021 0.000 2.509 141 Y HA 0.085 4.636 4.550 0.000 0.000 0.293 141 Y C 2.450 178.332 175.900 -0.029 0.000 1.133 141 Y CA 1.723 59.809 58.100 -0.024 0.000 1.283 141 Y CB -2.035 36.412 38.460 -0.023 0.000 1.001 141 Y HN 0.479 nan 8.280 nan 0.000 0.555 142 N N 0.684 119.366 118.700 -0.030 0.000 2.396 142 N HA 0.127 4.867 4.740 0.000 0.000 0.180 142 N C 2.251 177.741 175.510 -0.034 0.000 1.028 142 N CA 1.580 54.609 53.050 -0.035 0.000 0.893 142 N CB -0.571 37.894 38.487 -0.036 0.000 0.967 142 N HN 0.895 nan 8.380 nan 0.000 0.440 143 A N 0.313 123.116 122.820 -0.029 0.000 2.016 143 A HA 0.372 4.692 4.320 0.000 0.000 0.217 143 A C 2.621 180.187 177.584 -0.029 0.000 1.162 143 A CA 1.622 53.643 52.037 -0.027 0.000 0.662 143 A CB -0.663 18.324 19.000 -0.023 0.000 0.812 143 A HN 0.982 nan 8.150 nan 0.000 0.450 144 I N -1.314 119.238 120.570 -0.030 0.000 2.617 144 I HA 0.321 4.492 4.170 0.000 0.000 0.256 144 I C 2.588 178.686 176.117 -0.032 0.000 1.167 144 I CA 1.895 63.175 61.300 -0.032 0.000 1.469 144 I CB -1.613 36.367 38.000 -0.033 0.000 1.098 144 I HN 0.487 nan 8.210 nan 0.000 0.436 145 A N -0.434 122.366 122.820 -0.034 0.000 2.021 145 A HA 0.327 4.647 4.320 0.000 0.000 0.216 145 A C 2.104 179.667 177.584 -0.036 0.000 1.163 145 A CA 1.286 53.301 52.037 -0.037 0.000 0.676 145 A CB -1.017 17.956 19.000 -0.045 0.000 0.818 145 A HN 1.507 nan 8.150 nan 0.000 0.453 146 F N -0.595 119.335 119.950 -0.034 0.000 2.843 146 F HA 0.584 5.111 4.527 0.000 0.000 0.290 146 F C 1.403 177.190 175.800 -0.022 0.000 1.221 146 F CA 1.062 59.043 58.000 -0.030 0.000 1.413 146 F CB -1.333 37.648 39.000 -0.032 0.000 1.019 146 F HN 0.667 nan 8.300 nan 0.000 0.512 147 S N -1.121 114.568 115.700 -0.019 0.000 2.707 147 S HA 0.448 4.918 4.470 0.000 0.000 0.224 147 S C 1.620 176.212 174.600 -0.013 0.000 0.931 147 S CA 0.990 59.180 58.200 -0.016 0.000 1.243 147 S CB -1.035 62.152 63.200 -0.021 0.000 0.949 147 S HN 1.355 nan 8.310 nan 0.000 0.384 148 A N 1.136 123.946 122.820 -0.017 0.000 2.178 148 A HA 0.675 4.995 4.320 0.000 0.000 0.211 148 A C 0.263 177.846 177.584 -0.003 0.000 1.157 148 A CA 1.642 53.671 52.037 -0.014 0.000 0.780 148 A CB -0.676 18.311 19.000 -0.022 0.000 0.828 148 A HN 0.692 nan 8.150 nan 0.000 0.476 149 P HA 0.456 nan 4.420 nan 0.000 0.491 149 P C 1.293 178.606 177.300 0.021 0.000 1.114 149 P CA 1.013 64.118 63.100 0.009 0.000 2.071 149 P CB 0.360 32.048 31.700 -0.020 0.000 1.292 150 I N -0.486 120.087 120.570 0.005 0.000 2.585 150 I HA 0.531 4.701 4.170 0.000 0.000 0.254 150 I C 2.493 178.636 176.117 0.043 0.000 1.129 150 I CA 2.108 63.413 61.300 0.009 0.000 1.455 150 I CB -1.343 36.647 38.000 -0.018 0.000 1.111 150 I HN 0.245 nan 8.210 nan 0.000 0.433 151 A N 0.109 122.946 122.820 0.028 0.000 2.021 151 A HA 0.363 4.683 4.320 0.000 0.000 0.216 151 A C 2.404 180.006 177.584 0.029 0.000 1.163 151 A CA 1.459 53.511 52.037 0.026 0.000 0.676 151 A CB -0.933 18.071 19.000 0.006 0.000 0.818 151 A HN 1.337 nan 8.150 nan 0.000 0.453 152 V N -2.228 117.709 119.914 0.038 0.000 2.626 152 V HA -0.027 4.093 4.120 0.000 0.000 0.252 152 V C 2.234 178.350 176.094 0.036 0.000 1.067 152 V CA 2.322 64.635 62.300 0.022 0.000 1.081 152 V CB -0.617 31.226 31.823 0.033 0.000 0.686 152 V HN 0.485 nan 8.190 nan 0.000 0.468 153 F N -0.482 119.446 119.950 -0.037 0.000 2.500 153 F HA 0.328 4.855 4.527 0.000 0.000 0.285 153 F C 2.073 177.865 175.800 -0.012 0.000 1.088 153 F CA 1.087 59.072 58.000 -0.025 0.000 1.432 153 F CB 0.664 39.650 39.000 -0.024 0.000 1.131 153 F HN 0.076 nan 8.300 nan 0.000 0.582 154 V N -0.726 119.314 119.914 0.210 0.000 3.305 154 V HA -0.067 4.053 4.120 0.000 0.000 0.269 154 V C 2.100 178.232 176.094 0.063 0.000 1.157 154 V CA 2.424 64.808 62.300 0.140 0.000 1.157 154 V CB -1.437 30.447 31.823 0.101 0.000 0.772 154 V HN 0.399 nan 8.190 nan 0.000 0.498 155 S N -0.378 115.329 115.700 0.011 0.000 2.441 155 S HA 0.361 4.831 4.470 0.000 0.000 0.224 155 S C 1.930 176.503 174.600 -0.044 0.000 1.043 155 S CA 1.313 59.503 58.200 -0.016 0.000 0.948 155 S CB -0.259 62.917 63.200 -0.040 0.000 0.810 155 S HN 1.266 nan 8.310 nan 0.000 0.504 156 V N -0.963 118.868 119.914 -0.138 0.000 3.630 156 V HA 0.578 4.698 4.120 0.000 0.000 0.273 156 V C 1.285 177.381 176.094 0.003 0.000 1.248 156 V CA 1.402 63.587 62.300 -0.192 0.000 1.170 156 V CB -1.282 30.252 31.823 -0.482 0.000 0.899 156 V HN 0.804 nan 8.190 nan 0.000 0.457 157 F N -1.650 118.338 119.950 0.063 0.000 2.859 157 F HA 0.653 5.180 4.527 0.000 0.000 0.324 157 F C 0.783 176.685 175.800 0.170 0.000 1.158 157 F CA 0.801 58.919 58.000 0.197 0.000 1.147 157 F CB 0.241 39.312 39.000 0.119 0.000 1.137 157 F HN 0.737 nan 8.300 nan 0.000 0.516 158 L N -1.697 119.603 121.223 0.128 0.000 3.888 158 L HA 0.683 5.023 4.340 0.000 0.000 0.369 158 L C 1.238 178.157 176.870 0.082 0.000 1.200 158 L CA 1.183 56.085 54.840 0.102 0.000 1.268 158 L CB -0.736 41.373 42.059 0.082 0.000 1.573 158 L HN 1.002 nan 8.230 nan 0.000 0.632 159 I N -2.534 118.091 120.570 0.091 0.000 3.534 159 I HA 0.292 4.462 4.170 0.000 0.000 0.251 159 I C 2.101 178.271 176.117 0.088 0.000 1.136 159 I CA 1.260 62.603 61.300 0.072 0.000 1.475 159 I CB -0.704 37.331 38.000 0.059 0.000 1.526 159 I HN 0.420 nan 8.210 nan 0.000 0.454 160 Y N 1.994 122.296 120.300 0.004 0.000 2.293 160 Y HA 0.256 4.806 4.550 0.000 0.000 0.291 160 Y C -0.554 175.356 175.900 0.017 0.000 1.137 160 Y CA 1.478 59.579 58.100 0.002 0.000 1.202 160 Y CB -0.903 37.551 38.460 -0.010 0.000 0.990 160 Y HN 0.258 nan 8.280 nan 0.000 0.537 161 P HA 0.466 nan 4.420 nan 0.000 0.287 161 P C -0.298 177.049 177.300 0.079 0.000 1.307 161 P CA 0.619 63.822 63.100 0.172 0.000 0.777 161 P CB -0.071 31.799 31.700 0.284 0.000 0.883 162 L N 1.472 122.710 121.223 0.026 0.000 3.533 162 L HA 0.166 4.506 4.340 0.000 0.000 0.477 162 L C 0.500 177.360 176.870 -0.017 0.000 1.306 162 L CA 1.083 55.929 54.840 0.009 0.000 0.850 162 L CB -1.968 40.117 42.059 0.043 0.000 1.654 162 L HN 1.203 nan 8.230 nan 0.000 0.863 170 A N 0.830 123.637 122.820 -0.022 0.000 1.982 170 A HA 0.651 4.971 4.320 0.000 0.000 0.217 170 A C -0.188 177.371 177.584 -0.040 0.000 1.457 170 A CA 0.794 52.822 52.037 -0.014 0.000 0.654 170 A CB -1.357 17.630 19.000 -0.022 0.000 1.150 170 A HN 1.237 nan 8.150 nan 0.000 0.509 171 P HA 0.564 nan 4.420 nan 0.000 0.275 171 P C 0.439 177.718 177.300 -0.036 0.000 1.276 171 P CA 0.799 63.823 63.100 -0.126 0.000 0.782 171 P CB 0.520 32.164 31.700 -0.094 0.000 0.851 172 S N 2.800 118.307 115.700 -0.323 0.000 2.310 172 S HA 0.573 5.043 4.470 0.000 0.000 0.205 172 S C 0.470 174.824 174.600 -0.409 0.000 1.020 172 S CA 1.030 59.092 58.200 -0.230 0.000 0.939 172 S CB 0.103 63.064 63.200 -0.400 0.000 0.919 172 S HN 0.443 nan 8.310 nan 0.000 0.501 173 F N -0.958 118.593 119.950 -0.665 0.000 2.754 173 F HA 0.588 5.115 4.527 0.000 0.000 0.320 173 F C 0.225 175.819 175.800 -0.345 0.000 1.156 173 F CA -0.677 57.056 58.000 -0.445 0.000 0.950 173 F CB 1.016 39.843 39.000 -0.288 0.000 1.388 173 F HN 0.295 nan 8.300 nan 0.000 0.485 174 G N -0.079 108.310 108.800 -0.685 0.000 2.477 174 G HA2 0.563 4.523 3.960 0.000 0.000 0.304 174 G HA3 0.563 4.523 3.960 0.000 0.000 0.304 174 G C -1.428 173.482 174.900 0.017 0.000 1.175 174 G CA -0.046 44.838 45.100 -0.360 0.000 0.907 174 G HN 1.319 nan 8.290 nan 0.000 0.509 175 V N -0.899 119.086 119.914 0.118 0.000 2.502 175 V HA 0.751 4.871 4.120 0.000 0.000 0.261 175 V C 0.290 176.563 176.094 0.299 0.000 0.996 175 V CA 0.426 62.912 62.300 0.310 0.000 1.095 175 V CB -0.046 32.050 31.823 0.455 0.000 1.325 175 V HN 1.488 nan 8.190 nan 0.000 0.574 176 A N 0.667 123.619 122.820 0.220 0.000 5.450 176 A HA 0.965 5.285 4.320 0.000 0.000 0.198 176 A C 0.973 178.661 177.584 0.174 0.000 0.883 176 A CA 0.824 52.991 52.037 0.216 0.000 0.784 176 A CB 0.091 19.113 19.000 0.037 0.000 2.043 176 A HN 1.734 nan 8.150 nan 0.000 0.994 177 A N -1.321 121.560 122.820 0.103 0.000 1.963 177 A HA 0.499 4.819 4.320 0.000 0.000 0.211 177 A C 2.047 179.642 177.584 0.019 0.000 1.380 177 A CA 1.911 53.992 52.037 0.074 0.000 0.690 177 A CB -1.084 17.960 19.000 0.073 0.000 1.060 177 A HN 1.974 nan 8.150 nan 0.000 0.498 178 I N -1.517 119.047 120.570 -0.010 0.000 3.419 178 I HA 0.387 4.557 4.170 0.000 0.000 0.286 178 I C 2.513 178.580 176.117 -0.083 0.000 1.268 178 I CA 1.476 62.752 61.300 -0.040 0.000 1.414 178 I CB -2.112 35.864 38.000 -0.040 0.000 1.074 178 I HN 0.512 nan 8.210 nan 0.000 0.457 179 F N 0.884 120.778 119.950 -0.094 0.000 2.187 179 F HA 0.206 4.733 4.527 0.000 0.000 0.295 179 F C 2.825 178.456 175.800 -0.281 0.000 1.091 179 F CA 2.058 59.959 58.000 -0.166 0.000 1.308 179 F CB -1.248 37.670 39.000 -0.135 0.000 1.030 179 F HN 0.548 nan 8.300 nan 0.000 0.487 180 R N -0.399 119.973 120.500 -0.213 0.000 2.275 180 R HA 0.291 4.631 4.340 0.000 0.000 0.199 180 R C 2.222 178.424 176.300 -0.163 0.000 0.989 180 R CA 1.337 57.262 56.100 -0.291 0.000 1.016 180 R CB -2.417 27.897 30.300 0.023 0.000 0.918 180 R HN 1.250 nan 8.270 nan 0.000 0.473 181 F N -0.511 119.374 119.950 -0.109 0.000 2.619 181 F HA 0.511 5.039 4.527 0.000 0.000 0.293 181 F C 2.613 178.364 175.800 -0.082 0.000 1.119 181 F CA 0.846 58.812 58.000 -0.055 0.000 1.445 181 F CB -0.376 38.607 39.000 -0.028 0.000 1.119 181 F HN 0.416 nan 8.300 nan 0.000 0.573 182 L N -0.216 120.925 121.223 -0.137 0.000 2.354 182 L HA 0.508 4.848 4.340 0.000 0.000 0.212 182 L C 2.571 179.342 176.870 -0.165 0.000 1.091 182 L CA 1.561 56.324 54.840 -0.129 0.000 0.828 182 L CB -1.448 40.535 42.059 -0.128 0.000 0.973 182 L HN 0.844 nan 8.230 nan 0.000 0.461 183 L N -2.469 118.577 121.223 -0.295 0.000 2.341 183 L HA 0.417 4.757 4.340 0.000 0.000 0.214 183 L C 2.677 179.488 176.870 -0.098 0.000 1.115 183 L CA 1.970 56.597 54.840 -0.353 0.000 0.820 183 L CB -1.950 39.564 42.059 -0.909 0.000 0.944 183 L HN 0.841 nan 8.230 nan 0.000 0.452 184 F N -2.155 117.780 119.950 -0.025 0.000 2.776 184 F HA 0.434 4.962 4.527 0.000 0.000 0.300 184 F C 2.199 178.027 175.800 0.046 0.000 1.116 184 F CA 1.038 59.112 58.000 0.124 0.000 1.375 184 F CB -1.155 37.953 39.000 0.179 0.000 1.109 184 F HN 0.520 nan 8.300 nan 0.000 0.585 185 F N -0.558 119.392 119.950 -0.000 0.000 2.453 185 F HA 0.321 4.849 4.527 0.000 0.000 0.284 185 F C 2.244 178.042 175.800 -0.005 0.000 1.065 185 F CA 1.625 59.623 58.000 -0.004 0.000 1.411 185 F CB -1.043 37.945 39.000 -0.020 0.000 1.131 185 F HN 0.412 nan 8.300 nan 0.000 0.582 186 Q N 0.607 120.396 119.800 -0.018 0.000 2.212 186 Q HA 0.209 4.549 4.340 0.000 0.000 0.199 186 Q C 2.516 178.523 176.000 0.012 0.000 0.950 186 Q CA 1.297 57.094 55.803 -0.011 0.000 0.863 186 Q CB -1.626 27.094 28.738 -0.030 0.000 0.944 186 Q HN 0.811 nan 8.270 nan 0.000 0.465 187 G N -1.038 107.775 108.800 0.023 0.000 2.421 187 G HA2 0.107 4.067 3.960 0.000 0.000 0.217 187 G HA3 0.107 4.067 3.960 0.000 0.000 0.217 187 G C 1.406 176.340 174.900 0.057 0.000 1.143 187 G CA 1.485 46.620 45.100 0.057 0.000 0.784 187 G HN 0.908 nan 8.290 nan 0.000 0.541 188 F N 0.418 120.394 119.950 0.043 0.000 2.710 188 F HA 0.353 4.880 4.527 0.000 0.000 0.298 188 F C 2.390 178.205 175.800 0.025 0.000 1.137 188 F CA 1.511 59.531 58.000 0.034 0.000 1.444 188 F CB -1.445 37.573 39.000 0.031 0.000 1.111 188 F HN 0.577 nan 8.300 nan 0.000 0.580 189 H N -0.769 118.314 119.070 0.022 0.000 2.403 189 H HA 0.041 4.597 4.556 0.000 0.000 0.298 189 H C 2.148 177.487 175.328 0.018 0.000 1.059 189 H CA 1.697 57.754 56.048 0.015 0.000 1.363 189 H CB -1.490 28.277 29.762 0.009 0.000 1.410 189 H HN 0.657 nan 8.280 nan 0.000 0.528 190 N N -1.308 117.408 118.700 0.026 0.000 2.512 190 N HA 0.241 4.981 4.740 0.000 0.000 0.183 190 N C 1.786 177.311 175.510 0.026 0.000 1.073 190 N CA 2.016 55.083 53.050 0.027 0.000 0.911 190 N CB -0.610 37.901 38.487 0.039 0.000 0.964 190 N HN 1.047 nan 8.380 nan 0.000 0.447 191 W N -2.099 119.217 121.300 0.027 0.000 4.482 191 W HA 0.644 5.304 4.660 0.000 0.000 0.251 191 W C 1.464 177.993 176.519 0.018 0.000 3.462 191 W CA 1.108 58.467 57.345 0.023 0.000 1.160 191 W CB -0.549 28.928 29.460 0.029 0.000 2.112 191 W HN 1.052 nan 8.180 nan 0.000 0.353 192 T N -1.664 112.901 114.554 0.018 0.000 0.541 192 T HA 0.384 4.734 4.350 0.000 0.000 0.774 192 T C 1.918 176.625 174.700 0.011 0.000 0.992 192 T CA 2.742 64.850 62.100 0.014 0.000 4.077 192 T CB -1.911 66.964 68.868 0.013 0.000 2.303 192 T HN 2.922 nan 8.240 nan 0.000 0.398 193 L N -2.305 118.923 121.223 0.009 0.000 3.843 193 L HA 0.271 4.611 4.340 0.000 0.000 0.411 193 L C 1.357 178.232 176.870 0.007 0.000 1.205 193 L CA 2.642 57.487 54.840 0.008 0.000 0.945 193 L CB -2.773 39.290 42.059 0.007 0.000 1.929 193 L HN 2.837 nan 8.230 nan 0.000 0.934 194 N N -1.064 117.641 118.700 0.007 0.000 2.503 194 N HA 0.799 5.539 4.740 0.000 0.000 0.267 194 N C -0.189 175.324 175.510 0.005 0.000 1.214 194 N CA -0.056 52.998 53.050 0.006 0.000 0.959 194 N CB 0.096 38.587 38.487 0.006 0.000 1.142 194 N HN 1.316 nan 8.380 nan 0.000 0.455 195 P HA 0.215 nan 4.420 nan 0.000 0.220 195 P C 1.621 178.923 177.300 0.003 0.000 1.154 195 P CA 2.475 65.578 63.100 0.004 0.000 0.830 195 P CB -0.467 31.236 31.700 0.005 0.000 0.803 196 F N -1.367 118.584 119.950 0.002 0.000 2.234 196 F HA 0.160 4.687 4.527 0.000 0.000 0.296 196 F C 2.428 178.227 175.800 -0.003 0.000 1.089 196 F CA 1.960 59.960 58.000 -0.001 0.000 1.343 196 F CB -1.885 37.114 39.000 -0.002 0.000 1.040 196 F HN 0.562 nan 8.300 nan 0.000 0.498 197 H N -1.364 117.705 119.070 -0.002 0.000 2.545 197 H HA 0.208 4.764 4.556 0.000 0.000 0.282 197 H C 2.241 177.568 175.328 -0.002 0.000 1.020 197 H CA 2.464 58.510 56.048 -0.003 0.000 1.243 197 H CB -1.136 28.625 29.762 -0.001 0.000 1.377 197 H HN 0.803 nan 8.280 nan 0.000 0.581 198 M N -0.294 119.306 119.600 0.000 0.000 2.419 198 M HA 0.385 4.865 4.480 0.000 0.000 0.264 198 M C 2.847 179.148 176.300 0.000 0.000 1.082 198 M CA 2.320 57.621 55.300 0.002 0.000 1.119 198 M CB -1.710 30.892 32.600 0.004 0.000 1.398 198 M HN 0.910 nan 8.290 nan 0.000 0.453 199 M N -0.083 119.515 119.600 -0.003 0.000 2.334 199 M HA 0.422 4.902 4.480 0.000 0.000 0.266 199 M C 2.431 178.723 176.300 -0.014 0.000 1.082 199 M CA 1.932 57.228 55.300 -0.007 0.000 1.141 199 M CB -2.122 30.473 32.600 -0.009 0.000 1.380 199 M HN 0.693 nan 8.290 nan 0.000 0.440 200 G N -0.237 108.555 108.800 -0.013 0.000 2.484 200 G HA2 0.228 4.188 3.960 0.000 0.000 0.218 200 G HA3 0.228 4.188 3.960 0.000 0.000 0.218 200 G C 1.392 176.285 174.900 -0.013 0.000 1.130 200 G CA 1.502 46.593 45.100 -0.016 0.000 0.784 200 G HN 1.133 nan 8.290 nan 0.000 0.543 201 V N -0.013 119.897 119.914 -0.007 0.000 3.174 201 V HA 0.590 4.710 4.120 0.000 0.000 0.254 201 V C 2.610 178.702 176.094 -0.003 0.000 1.120 201 V CA 1.788 64.087 62.300 -0.003 0.000 1.114 201 V CB -0.221 31.602 31.823 0.001 0.000 0.756 201 V HN 0.347 nan 8.190 nan 0.000 0.467 202 A N 0.178 122.996 122.820 -0.004 0.000 2.072 202 A HA 0.321 4.641 4.320 0.000 0.000 0.216 202 A C 2.307 179.884 177.584 -0.011 0.000 1.156 202 A CA 1.423 53.460 52.037 -0.001 0.000 0.701 202 A CB -0.529 18.473 19.000 0.004 0.000 0.816 202 A HN 0.726 nan 8.150 nan 0.000 0.458 203 G N -0.349 108.436 108.800 -0.025 0.000 2.453 203 G HA2 0.185 4.145 3.960 0.000 0.000 0.215 203 G HA3 0.185 4.145 3.960 0.000 0.000 0.215 203 G C 1.367 176.245 174.900 -0.037 0.000 1.147 203 G CA 1.052 46.124 45.100 -0.046 0.000 0.802 203 G HN 0.743 nan 8.290 nan 0.000 0.535 204 V N 0.402 120.304 119.914 -0.021 0.000 2.970 204 V HA 0.448 4.568 4.120 0.000 0.000 0.260 204 V C 2.609 178.701 176.094 -0.005 0.000 1.100 204 V CA 2.296 64.588 62.300 -0.013 0.000 1.122 204 V CB -0.412 31.407 31.823 -0.006 0.000 0.721 204 V HN 0.490 nan 8.190 nan 0.000 0.483 205 L N -1.378 119.844 121.223 -0.002 0.000 2.664 205 L HA 0.716 5.057 4.340 0.000 0.000 0.233 205 L C 2.084 178.964 176.870 0.016 0.000 1.113 205 L CA 1.382 56.227 54.840 0.008 0.000 0.896 205 L CB -0.583 41.481 42.059 0.008 0.000 1.163 205 L HN 0.452 nan 8.230 nan 0.000 0.497 206 G N -1.070 107.735 108.800 0.007 0.000 2.576 206 G HA2 0.246 4.206 3.960 0.000 0.000 0.210 206 G HA3 0.246 4.206 3.960 0.000 0.000 0.210 206 G C 1.509 176.417 174.900 0.013 0.000 1.143 206 G CA 1.137 46.250 45.100 0.022 0.000 0.819 206 G HN 0.619 nan 8.290 nan 0.000 0.534 207 G N 0.821 109.606 108.800 -0.025 0.000 2.494 207 G HA2 0.242 4.202 3.960 0.000 0.000 0.216 207 G HA3 0.242 4.202 3.960 0.000 0.000 0.216 207 G C 1.817 176.722 174.900 0.007 0.000 1.140 207 G CA 1.311 46.393 45.100 -0.029 0.000 0.801 207 G HN 0.535 nan 8.290 nan 0.000 0.536 208 A N 0.252 123.079 122.820 0.012 0.000 1.970 208 A HA 0.431 4.751 4.320 0.000 0.000 0.216 208 A C 2.617 180.223 177.584 0.038 0.000 1.170 208 A CA 1.671 53.721 52.037 0.022 0.000 0.645 208 A CB -0.551 18.458 19.000 0.015 0.000 0.816 208 A HN 0.876 nan 8.150 nan 0.000 0.447 209 L N -1.038 120.212 121.223 0.045 0.000 2.240 209 L HA 0.379 4.719 4.340 0.000 0.000 0.211 209 L C 2.872 179.795 176.870 0.090 0.000 1.106 209 L CA 1.921 56.796 54.840 0.059 0.000 0.793 209 L CB -2.059 40.033 42.059 0.055 0.000 0.927 209 L HN 0.702 nan 8.230 nan 0.000 0.446 210 L N -1.949 119.336 121.223 0.103 0.000 2.291 210 L HA 0.092 4.433 4.340 0.000 0.000 0.214 210 L C 2.719 179.665 176.870 0.126 0.000 1.120 210 L CA 2.264 57.186 54.840 0.136 0.000 0.799 210 L CB -2.188 39.967 42.059 0.159 0.000 0.925 210 L HN 0.826 nan 8.230 nan 0.000 0.446 211 C N -1.381 117.977 119.300 0.097 0.000 2.590 211 C HA 0.625 5.085 4.460 0.000 0.000 0.272 211 C C 3.083 178.140 174.990 0.112 0.000 1.338 211 C CA 1.225 60.308 59.018 0.108 0.000 1.746 211 C CB -0.677 27.103 27.740 0.067 0.000 2.020 211 C HN 0.737 nan 8.230 nan 0.000 0.531 212 A N 0.341 123.213 122.820 0.087 0.000 1.943 212 A HA 0.352 4.672 4.320 0.000 0.000 0.213 212 A C 2.311 179.938 177.584 0.070 0.000 1.181 212 A CA 1.797 53.873 52.037 0.065 0.000 0.653 212 A CB -0.783 18.244 19.000 0.045 0.000 0.833 212 A HN 1.176 nan 8.150 nan 0.000 0.451 213 I N -1.715 118.912 120.570 0.096 0.000 3.059 213 I HA -0.002 4.168 4.170 0.000 0.000 0.270 213 I C 2.249 178.439 176.117 0.122 0.000 1.238 213 I CA 1.811 63.169 61.300 0.097 0.000 1.478 213 I CB -1.343 36.726 38.000 0.114 0.000 1.097 213 I HN 0.711 nan 8.210 nan 0.000 0.455 214 H N 0.436 119.534 119.070 0.047 0.000 2.486 214 H HA 0.101 4.658 4.556 0.000 0.000 0.287 214 H C 2.404 177.750 175.328 0.030 0.000 1.010 214 H CA 1.232 57.305 56.048 0.041 0.000 1.324 214 H CB 0.295 30.086 29.762 0.047 0.000 1.446 214 H HN 0.450 nan 8.280 nan 0.000 0.537 215 G N -0.237 108.585 108.800 0.037 0.000 2.511 215 G HA2 -0.034 3.926 3.960 0.000 0.000 0.217 215 G HA3 -0.034 3.926 3.960 0.000 0.000 0.217 215 G C 1.483 176.359 174.900 -0.041 0.000 1.133 215 G CA 0.521 45.611 45.100 -0.016 0.000 0.792 215 G HN 0.442 nan 8.290 nan 0.000 0.539 216 A N -0.815 121.992 122.820 -0.022 0.000 2.303 216 A HA 0.558 4.878 4.320 0.000 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 -0.192 18.809 19.000 0.002 0.000 0.910 216 A HN 0.357 nan 8.150 nan 0.000 0.501 217 T N -1.975 112.544 114.554 -0.059 0.000 2.990 217 T HA 0.483 4.834 4.350 0.000 0.000 0.249 217 T C 1.734 176.373 174.700 -0.101 0.000 1.039 217 T CA 1.235 63.300 62.100 -0.058 0.000 1.036 217 T CB -0.295 68.556 68.868 -0.028 0.000 0.994 217 T HN 0.557 nan 8.240 nan 0.000 0.489 218 V N 0.844 120.650 119.914 -0.180 0.000 2.992 218 V HA 0.469 4.589 4.120 0.000 0.000 0.250 218 V C 2.325 178.358 176.094 -0.103 0.000 1.090 218 V CA 1.898 64.087 62.300 -0.186 0.000 1.101 218 V CB -0.889 30.732 31.823 -0.337 0.000 0.743 218 V HN 0.539 nan 8.190 nan 0.000 0.468 219 E N 0.737 120.887 120.200 -0.083 0.000 2.216 219 E HA -0.069 4.281 4.350 0.000 0.000 0.192 219 E C 1.741 178.321 176.600 -0.034 0.000 0.988 219 E CA 1.442 57.813 56.400 -0.048 0.000 0.834 219 E CB -1.197 28.482 29.700 -0.036 0.000 0.772 219 E HN 0.990 nan 8.360 nan 0.000 0.479 220 N N 0.112 118.791 118.700 -0.034 0.000 2.280 220 N HA 0.322 5.062 4.740 0.000 0.000 0.192 220 N C 1.594 177.091 175.510 -0.021 0.000 1.109 220 N CA 0.931 53.968 53.050 -0.022 0.000 0.855 220 N CB -0.344 38.133 38.487 -0.017 0.000 0.974 220 N HN 0.786 nan 8.380 nan 0.000 0.482 245 S N -1.245 114.454 115.700 -0.002 0.000 3.003 245 S HA 0.820 5.290 4.470 0.000 0.000 0.313 245 S C 1.519 176.117 174.600 -0.003 0.000 1.230 245 S CA 0.683 58.881 58.200 -0.002 0.000 0.977 245 S CB -0.510 62.689 63.200 -0.003 0.000 1.340 245 S HN 2.633 nan 8.310 nan 0.000 0.608 246 M N 0.311 119.910 119.600 -0.003 0.000 2.476 246 M HA 0.537 5.017 4.480 0.000 0.000 0.262 246 M C 2.200 178.498 176.300 -0.004 0.000 1.079 246 M CA 2.270 57.569 55.300 -0.003 0.000 1.104 246 M CB -2.003 30.595 32.600 -0.003 0.000 1.409 246 M HN 1.703 nan 8.290 nan 0.000 0.467 247 V N -0.779 119.132 119.914 -0.005 0.000 2.251 247 V HA 0.309 4.429 4.120 0.000 0.000 0.237 247 V C 2.337 178.427 176.094 -0.007 0.000 1.040 247 V CA 4.039 66.335 62.300 -0.007 0.000 1.005 247 V CB -1.344 30.473 31.823 -0.010 0.000 0.645 247 V HN 1.502 nan 8.190 nan 0.000 0.458 248 T N -0.793 113.757 114.554 -0.006 0.000 14.053 248 T HA 0.231 4.581 4.350 0.000 0.000 0.419 248 T C 1.182 175.877 174.700 -0.007 0.000 1.441 248 T CA 3.164 65.261 62.100 -0.005 0.000 2.336 248 T CB -1.648 67.218 68.868 -0.003 0.000 2.764 248 T HN 2.707 nan 8.240 nan 0.000 0.321 249 A N 0.360 123.177 122.820 -0.005 0.000 1.897 249 A HA 0.765 5.086 4.320 0.000 0.000 0.285 249 A C -0.001 177.584 177.584 0.001 0.000 1.261 249 A CA 1.331 53.365 52.037 -0.005 0.000 0.936 249 A CB -0.636 18.362 19.000 -0.003 0.000 1.240 249 A HN 2.531 nan 8.150 nan 0.000 0.434 250 N N -0.024 118.676 118.700 0.000 0.000 2.381 250 N HA 0.670 5.411 4.740 0.000 0.000 0.257 250 N C 0.689 176.202 175.510 0.005 0.000 1.409 250 N CA 1.448 54.501 53.050 0.004 0.000 0.836 250 N CB -0.011 38.478 38.487 0.002 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 0.004 0.000 4.029 251 R HA 0.217 4.557 4.340 0.000 0.000 0.323 251 R C 2.080 178.381 176.300 0.001 0.000 0.241 251 R CA 3.418 59.522 56.100 0.006 0.000 1.076 251 R CB -2.512 27.797 30.300 0.016 0.000 1.036 251 R HN 2.327 nan 8.270 nan 0.000 0.544 252 F N -3.538 116.414 119.950 0.003 0.000 2.871 252 F HA -0.052 4.475 4.527 0.000 0.000 0.326 252 F C 2.214 178.014 175.800 -0.000 0.000 0.675 252 F CA 2.775 60.775 58.000 0.001 0.000 1.188 252 F CB -2.408 36.592 39.000 -0.001 0.000 1.567 252 F HN 2.537 nan 8.300 nan 0.000 0.325 253 W N 0.084 121.384 121.300 0.001 0.000 3.305 253 W HA 0.687 5.348 4.660 0.000 0.000 0.392 253 W C 1.599 178.122 176.519 0.006 0.000 1.121 253 W CA 1.120 58.465 57.345 0.001 0.000 1.909 253 W CB -0.689 28.768 29.460 -0.005 0.000 1.065 253 W HN 1.839 nan 8.180 nan 0.000 0.714 254 S N -0.424 115.278 115.700 0.004 0.000 2.603 254 S HA 0.307 4.777 4.470 0.000 0.000 0.220 254 S C 1.704 176.303 174.600 -0.002 0.000 0.967 254 S CA 1.701 59.901 58.200 0.000 0.000 0.920 254 S CB -0.102 63.096 63.200 -0.005 0.000 0.773 254 S HN 0.881 nan 8.310 nan 0.000 0.529 255 Q N -0.617 119.183 119.800 0.000 0.000 2.378 255 Q HA 0.603 4.943 4.340 0.000 0.000 0.229 255 Q C 2.144 178.148 176.000 0.006 0.000 0.882 255 Q CA 0.887 56.690 55.803 0.001 0.000 0.936 255 Q CB -1.182 27.555 28.738 -0.001 0.000 1.092 255 Q HN 1.080 nan 8.270 nan 0.000 0.535 256 I N -1.615 118.960 120.570 0.008 0.000 2.584 256 I HA 0.449 4.619 4.170 0.000 0.000 0.255 256 I C 2.510 178.641 176.117 0.022 0.000 1.145 256 I CA 1.763 63.071 61.300 0.012 0.000 1.462 256 I CB -1.362 36.643 38.000 0.009 0.000 1.102 256 I HN 0.739 nan 8.210 nan 0.000 0.433 257 F N 0.701 120.666 119.950 0.025 0.000 2.582 257 F HA 0.458 4.985 4.527 0.000 0.000 0.290 257 F C 2.423 178.249 175.800 0.043 0.000 1.115 257 F CA 1.056 59.083 58.000 0.044 0.000 1.445 257 F CB -1.088 37.941 39.000 0.048 0.000 1.126 257 F HN 0.389 nan 8.300 nan 0.000 0.574 258 G N 0.592 109.402 108.800 0.016 0.000 2.422 258 G HA2 0.061 4.021 3.960 0.000 0.000 0.218 258 G HA3 0.061 4.021 3.960 0.000 0.000 0.218 258 G C 1.611 176.516 174.900 0.007 0.000 1.140 258 G CA 1.710 46.808 45.100 -0.004 0.000 0.775 258 G HN 1.114 nan 8.290 nan 0.000 0.545 259 I N 0.179 120.761 120.570 0.019 0.000 3.444 259 I HA 0.683 4.853 4.170 0.000 0.000 0.287 259 I C 2.464 178.608 176.117 0.045 0.000 1.302 259 I CA 1.683 62.997 61.300 0.024 0.000 1.368 259 I CB -0.877 37.134 38.000 0.018 0.000 1.048 259 I HN 0.406 nan 8.210 nan 0.000 0.487 260 A N -1.310 121.552 122.820 0.070 0.000 1.970 260 A HA 0.605 4.926 4.320 0.000 0.000 0.204 260 A C 0.365 178.079 177.584 0.217 0.000 1.325 260 A CA 0.446 52.548 52.037 0.109 0.000 0.767 260 A CB 0.474 19.531 19.000 0.096 0.000 0.949 260 A HN 1.145 nan 8.150 nan 0.000 0.481 261 F N -0.975 118.975 119.950 -0.001 0.000 3.055 261 F HA 0.501 5.028 4.527 0.000 0.000 0.358 261 F C 0.406 176.201 175.800 -0.008 0.000 1.262 261 F CA 0.166 58.165 58.000 -0.002 0.000 1.172 261 F CB 0.415 39.417 39.000 0.003 0.000 1.503 261 F HN 0.995 nan 8.300 nan 0.000 0.621 262 S N 2.947 118.380 115.700 -0.445 0.000 3.330 262 S HA 0.201 4.671 4.470 0.000 0.000 0.630 262 S C 0.129 174.596 174.600 -0.221 0.000 2.776 262 S CA 1.340 59.278 58.200 -0.438 0.000 3.494 262 S CB -1.968 60.793 63.200 -0.731 0.000 0.291 262 S HN 2.490 nan 8.310 nan 0.000 1.451 263 N N -1.421 117.157 118.700 -0.204 0.000 3.134 263 N HA 0.742 5.482 4.740 0.000 0.000 0.235 263 N C -0.863 174.577 175.510 -0.118 0.000 1.092 263 N CA 1.083 54.062 53.050 -0.117 0.000 1.038 263 N CB 0.204 38.638 38.487 -0.087 0.000 1.684 263 N HN 2.125 nan 8.380 nan 0.000 0.551 264 K N -0.176 120.178 120.400 -0.078 0.000 2.276 264 K HA 0.764 5.084 4.320 0.000 0.000 0.283 264 K C 1.396 177.958 176.600 -0.064 0.000 1.044 264 K CA 0.494 56.735 56.287 -0.077 0.000 0.944 264 K CB 0.161 32.642 32.500 -0.032 0.000 1.012 264 K HN 1.690 nan 8.250 nan 0.000 0.472 265 R N 0.035 120.489 120.500 -0.078 0.000 2.323 265 R HA 0.349 4.689 4.340 0.000 0.000 0.198 265 R C 1.890 178.167 176.300 -0.038 0.000 0.988 265 R CA 2.407 58.471 56.100 -0.059 0.000 1.041 265 R CB -2.119 28.141 30.300 -0.067 0.000 0.926 265 R HN 2.374 nan 8.270 nan 0.000 0.476 266 W N -3.310 117.970 121.300 -0.032 0.000 3.294 266 W HA 0.130 4.790 4.660 0.000 0.000 0.316 266 W C 1.866 178.376 176.519 -0.015 0.000 0.623 266 W CA 2.086 59.424 57.345 -0.013 0.000 0.724 266 W CB -1.864 27.593 29.460 -0.005 0.000 0.880 266 W HN 1.982 nan 8.180 nan 0.000 0.464 267 L N -0.755 120.465 121.223 -0.006 0.000 4.040 267 L HA 0.446 4.787 4.340 0.000 0.000 0.410 267 L C 1.382 178.251 176.870 -0.002 0.000 1.187 267 L CA 4.481 59.318 54.840 -0.005 0.000 0.956 267 L CB -3.416 38.638 42.059 -0.010 0.000 2.022 267 L HN 3.572 nan 8.230 nan 0.000 0.897 268 H N -5.867 113.204 119.070 0.002 0.000 2.958 268 H HA 0.101 4.657 4.556 0.000 0.000 0.274 268 H C 2.334 177.659 175.328 -0.006 0.000 1.184 268 H CA 2.449 58.498 56.048 0.001 0.000 1.143 268 H CB -2.346 27.419 29.762 0.005 0.000 1.297 268 H HN 2.709 nan 8.280 nan 0.000 0.356 269 F N -0.815 119.130 119.950 -0.009 0.000 2.802 269 F HA 0.433 4.960 4.527 0.000 0.000 0.300 269 F C 2.935 178.741 175.800 0.011 0.000 1.168 269 F CA 1.582 59.583 58.000 0.003 0.000 1.433 269 F CB -1.515 37.474 39.000 -0.017 0.000 1.115 269 F HN 1.380 nan 8.300 nan 0.000 0.582 270 F N -0.673 119.252 119.950 -0.041 0.000 2.325 270 F HA 0.189 4.716 4.527 0.000 0.000 0.299 270 F C 2.467 178.217 175.800 -0.082 0.000 1.090 270 F CA 2.435 60.368 58.000 -0.111 0.000 1.392 270 F CB -1.235 37.572 39.000 -0.321 0.000 1.053 270 F HN 0.512 nan 8.300 nan 0.000 0.521 271 M N -0.023 119.549 119.600 -0.047 0.000 2.516 271 M HA 0.484 4.964 4.480 0.000 0.000 0.259 271 M C 2.386 178.689 176.300 0.005 0.000 1.146 271 M CA 1.304 56.588 55.300 -0.028 0.000 1.122 271 M CB -1.589 30.997 32.600 -0.024 0.000 1.341 271 M HN 0.943 nan 8.290 nan 0.000 0.478 272 L N -2.021 119.223 121.223 0.033 0.000 2.209 272 L HA 0.257 4.597 4.340 0.000 0.000 0.207 272 L C 2.457 179.380 176.870 0.090 0.000 1.094 272 L CA 1.974 56.843 54.840 0.048 0.000 0.790 272 L CB -1.699 40.390 42.059 0.050 0.000 0.932 272 L HN 0.681 nan 8.230 nan 0.000 0.447 273 F N 0.562 120.489 119.950 -0.039 0.000 2.293 273 F HA 0.141 4.668 4.527 0.000 0.000 0.297 273 F C 2.240 178.024 175.800 -0.027 0.000 1.089 273 F CA 1.277 59.259 58.000 -0.031 0.000 1.377 273 F CB -0.067 38.914 39.000 -0.032 0.000 1.051 273 F HN 0.094 nan 8.300 nan 0.000 0.511 274 V N 0.155 120.046 119.914 -0.037 0.000 2.667 274 V HA -0.004 4.117 4.120 0.000 0.000 0.252 274 V C -0.094 175.925 176.094 -0.125 0.000 1.065 274 V CA 2.288 64.522 62.300 -0.111 0.000 1.083 274 V CB -2.302 29.500 31.823 -0.035 0.000 0.692 274 V HN 0.229 nan 8.190 nan 0.000 0.468 275 P HA 0.372 nan 4.420 nan 0.000 0.226 275 P C 1.311 178.555 177.300 -0.093 0.000 1.161 275 P CA 2.107 65.164 63.100 -0.071 0.000 0.804 275 P CB 0.088 31.764 31.700 -0.039 0.000 0.829 276 V N -2.378 117.459 119.914 -0.128 0.000 3.577 276 V HA 0.496 4.616 4.120 0.000 0.000 0.294 276 V C 2.025 177.989 176.094 -0.216 0.000 1.317 276 V CA 2.261 64.480 62.300 -0.134 0.000 1.169 276 V CB -1.123 30.646 31.823 -0.089 0.000 1.011 276 V HN 0.347 nan 8.190 nan 0.000 0.426 277 T N -1.946 112.450 114.554 -0.263 0.000 3.056 277 T HA 0.346 4.696 4.350 0.000 0.000 0.243 277 T C 1.911 176.517 174.700 -0.156 0.000 0.995 277 T CA 1.148 63.081 62.100 -0.277 0.000 1.091 277 T CB -0.093 68.530 68.868 -0.409 0.000 0.990 277 T HN 0.477 nan 8.240 nan 0.000 0.464 278 G N 0.512 109.238 108.800 -0.124 0.000 2.551 278 G HA2 0.348 4.308 3.960 0.000 0.000 0.216 278 G HA3 0.348 4.308 3.960 0.000 0.000 0.216 278 G C 1.726 176.590 174.900 -0.061 0.000 1.137 278 G CA 1.295 46.348 45.100 -0.078 0.000 0.798 278 G HN 0.736 nan 8.290 nan 0.000 0.536 279 L N -1.501 119.682 121.223 -0.066 0.000 2.298 279 L HA 0.479 4.819 4.340 0.000 0.000 0.209 279 L C 2.781 179.623 176.870 -0.047 0.000 1.084 279 L CA 1.624 56.435 54.840 -0.050 0.000 0.816 279 L CB -1.804 40.227 42.059 -0.046 0.000 0.967 279 L HN 0.579 nan 8.230 nan 0.000 0.460 280 W N -1.520 119.745 121.300 -0.059 0.000 2.658 280 W HA 0.300 4.960 4.660 0.000 0.000 0.263 280 W C 2.495 178.987 176.519 -0.045 0.000 1.274 280 W CA 2.856 60.171 57.345 -0.050 0.000 1.343 280 W CB -0.290 29.134 29.460 -0.060 0.000 1.106 280 W HN 0.637 nan 8.180 nan 0.000 0.615 281 M N 0.603 120.173 119.600 -0.051 0.000 2.287 281 M HA 0.280 4.760 4.480 0.000 0.000 0.266 281 M C 2.297 178.579 176.300 -0.031 0.000 1.079 281 M CA 2.703 57.978 55.300 -0.041 0.000 1.146 281 M CB -1.642 30.930 32.600 -0.047 0.000 1.374 281 M HN 0.712 nan 8.290 nan 0.000 0.435 282 S N 0.677 116.358 115.700 -0.031 0.000 2.428 282 S HA 0.378 4.848 4.470 0.000 0.000 0.230 282 S C 2.262 176.849 174.600 -0.021 0.000 1.014 282 S CA 1.650 59.835 58.200 -0.024 0.000 0.957 282 S CB -0.643 62.544 63.200 -0.021 0.000 0.784 282 S HN 1.139 nan 8.310 nan 0.000 0.499 283 A N 0.539 123.345 122.820 -0.022 0.000 2.072 283 A HA 0.445 4.765 4.320 0.000 0.000 0.216 283 A C 2.323 179.898 177.584 -0.016 0.000 1.156 283 A CA 1.265 53.291 52.037 -0.017 0.000 0.701 283 A CB -0.785 18.204 19.000 -0.018 0.000 0.816 283 A HN 0.994 nan 8.150 nan 0.000 0.458 284 I N -1.395 119.164 120.570 -0.018 0.000 2.585 284 I HA 0.256 4.426 4.170 0.000 0.000 0.254 284 I C 2.466 178.574 176.117 -0.015 0.000 1.129 284 I CA 1.691 62.982 61.300 -0.015 0.000 1.455 284 I CB -1.726 36.265 38.000 -0.016 0.000 1.111 284 I HN 0.352 nan 8.210 nan 0.000 0.433 285 G N 0.059 108.848 108.800 -0.018 0.000 2.448 285 G HA2 0.131 4.091 3.960 0.000 0.000 0.218 285 G HA3 0.131 4.091 3.960 0.000 0.000 0.218 285 G C 1.612 176.496 174.900 -0.027 0.000 1.135 285 G CA 1.502 46.589 45.100 -0.021 0.000 0.784 285 G HN 1.078 nan 8.290 nan 0.000 0.543 286 V N 0.649 120.547 119.914 -0.026 0.000 2.591 286 V HA 0.351 4.472 4.120 0.000 0.000 0.249 286 V C 2.881 178.964 176.094 -0.018 0.000 1.053 286 V CA 2.184 64.466 62.300 -0.030 0.000 1.068 286 V CB -0.597 31.212 31.823 -0.023 0.000 0.689 286 V HN 0.344 nan 8.190 nan 0.000 0.462 287 V N 0.062 119.969 119.914 -0.012 0.000 2.871 287 V HA 0.183 4.303 4.120 0.000 0.000 0.256 287 V C 2.368 178.459 176.094 -0.004 0.000 1.082 287 V CA 2.390 64.686 62.300 -0.006 0.000 1.105 287 V CB -0.747 31.073 31.823 -0.004 0.000 0.713 287 V HN 0.489 nan 8.190 nan 0.000 0.473 288 G N -0.585 108.210 108.800 -0.007 0.000 2.494 288 G HA2 0.180 4.140 3.960 0.000 0.000 0.216 288 G HA3 0.180 4.140 3.960 0.000 0.000 0.216 288 G C 1.395 176.294 174.900 -0.002 0.000 1.140 288 G CA 1.468 46.566 45.100 -0.003 0.000 0.801 288 G HN 0.990 nan 8.290 nan 0.000 0.536 289 L N -0.010 121.207 121.223 -0.010 0.000 2.375 289 L HA 0.730 5.070 4.340 0.000 0.000 0.215 289 L C 2.812 179.686 176.870 0.007 0.000 1.108 289 L CA 1.764 56.599 54.840 -0.009 0.000 0.830 289 L CB -1.159 40.873 42.059 -0.045 0.000 0.959 289 L HN 0.390 nan 8.230 nan 0.000 0.457 290 A N -0.866 121.956 122.820 0.003 0.000 2.169 290 A HA 0.429 4.749 4.320 0.000 0.000 0.212 290 A C 2.259 179.852 177.584 0.015 0.000 1.153 290 A CA 1.673 53.718 52.037 0.013 0.000 0.756 290 A CB -0.541 18.464 19.000 0.009 0.000 0.813 290 A HN 1.265 nan 8.150 nan 0.000 0.471 291 L N -1.074 120.155 121.223 0.011 0.000 2.221 291 L HA 0.151 4.491 4.340 0.000 0.000 0.202 291 L C 2.402 179.279 176.870 0.011 0.000 1.074 291 L CA 1.829 56.674 54.840 0.009 0.000 0.795 291 L CB -2.427 39.636 42.059 0.006 0.000 0.960 291 L HN 0.682 nan 8.230 nan 0.000 0.458 292 N N 0.359 119.069 118.700 0.017 0.000 2.166 292 N HA 0.011 4.751 4.740 0.000 0.000 0.186 292 N C 2.115 177.639 175.510 0.023 0.000 1.019 292 N CA 3.376 56.438 53.050 0.022 0.000 0.856 292 N CB -0.925 37.581 38.487 0.031 0.000 0.993 292 N HN 1.131 nan 8.380 nan 0.000 0.426 293 L N -0.570 120.673 121.223 0.033 0.000 2.072 293 L HA 0.452 4.792 4.340 0.000 0.000 0.205 293 L C 2.862 179.719 176.870 -0.022 0.000 1.079 293 L CA 2.125 56.972 54.840 0.012 0.000 0.752 293 L CB -2.072 40.019 42.059 0.054 0.000 0.906 293 L HN 0.875 nan 8.230 nan 0.000 0.436 294 R N -0.159 120.338 120.500 -0.006 0.000 2.404 294 R HA 0.614 4.954 4.340 0.000 0.000 0.236 294 R C 1.130 177.424 176.300 -0.010 0.000 1.044 294 R CA 1.206 57.300 56.100 -0.010 0.000 1.133 294 R CB -1.928 28.372 30.300 -0.000 0.000 1.142 294 R HN 2.524 nan 8.270 nan 0.000 0.512 295 S N -3.553 112.141 115.700 -0.011 0.000 3.530 295 S HA 0.248 4.718 4.470 0.000 0.000 0.618 295 S C 0.387 174.986 174.600 -0.003 0.000 0.591 295 S CA 0.722 58.916 58.200 -0.009 0.000 1.420 295 S CB -2.283 60.910 63.200 -0.012 0.000 0.954 295 S HN 2.111 nan 8.310 nan 0.000 0.956 296 Y N -1.158 119.142 120.300 0.000 0.000 2.502 296 Y HA 0.906 5.456 4.550 0.000 0.000 0.106 296 Y C 1.311 177.212 175.900 0.002 0.000 0.968 296 Y CA 1.707 59.809 58.100 0.002 0.000 1.766 296 Y CB -0.697 37.766 38.460 0.005 0.000 1.112 296 Y HN 1.665 nan 8.280 nan 0.000 0.272 297 D N -3.579 116.824 120.400 0.004 0.000 2.573 297 D HA 0.427 5.067 4.640 0.000 0.000 0.118 297 D C 2.135 178.439 176.300 0.006 0.000 1.480 297 D CA 2.493 56.495 54.000 0.004 0.000 1.470 297 D CB -0.684 40.118 40.800 0.004 0.000 2.083 297 D HN 2.335 nan 8.370 nan 0.000 0.220 298 F N 0.146 120.100 119.950 0.007 0.000 2.536 298 F HA -0.038 4.489 4.527 0.000 0.000 0.736 298 F C 2.131 177.936 175.800 0.007 0.000 0.491 298 F CA 3.159 61.163 58.000 0.008 0.000 0.746 298 F CB -2.224 36.782 39.000 0.011 0.000 1.594 298 F HN 1.809 nan 8.300 nan 0.000 0.274 299 I N 0.703 121.278 120.570 0.008 0.000 3.045 299 I HA 0.747 4.917 4.170 0.000 0.000 0.288 299 I C 1.659 177.779 176.117 0.005 0.000 1.238 299 I CA 0.800 62.104 61.300 0.007 0.000 1.396 299 I CB -0.545 37.459 38.000 0.008 0.000 1.355 299 I HN 2.892 nan 8.210 nan 0.000 0.601 300 S N 1.672 117.375 115.700 0.005 0.000 3.392 300 S HA 0.413 4.883 4.470 0.000 0.000 0.693 300 S C 0.945 175.547 174.600 0.004 0.000 0.620 300 S CA 1.403 59.605 58.200 0.004 0.000 1.452 300 S CB -1.959 61.243 63.200 0.003 0.000 0.988 300 S HN 2.625 nan 8.310 nan 0.000 0.932 301 Q N 0.781 120.583 119.800 0.004 0.000 2.364 301 Q HA 0.371 4.712 4.340 0.000 0.000 0.209 301 Q C 1.970 177.972 176.000 0.003 0.000 0.977 301 Q CA 2.606 58.411 55.803 0.004 0.000 0.885 301 Q CB -1.755 26.985 28.738 0.004 0.000 0.941 301 Q HN 2.831 nan 8.270 nan 0.000 0.464 302 E N -3.258 116.943 120.200 0.003 0.000 5.171 302 E HA -0.309 4.042 4.350 0.000 0.000 0.184 302 E C 2.050 178.651 176.600 0.002 0.000 1.101 302 E CA 3.367 59.769 56.400 0.002 0.000 2.026 302 E CB -2.701 27.001 29.700 0.002 0.000 1.810 302 E HN 1.971 nan 8.360 nan 0.000 0.414 303 I N -0.422 120.149 120.570 0.002 0.000 2.585 303 I HA 0.692 4.862 4.170 0.000 0.000 0.254 303 I C 2.898 179.017 176.117 0.002 0.000 1.129 303 I CA 2.865 64.167 61.300 0.002 0.000 1.455 303 I CB -1.418 36.583 38.000 0.003 0.000 1.111 303 I HN 1.387 nan 8.210 nan 0.000 0.433 304 R N 0.469 120.970 120.500 0.002 0.000 2.223 304 R HA 0.576 4.917 4.340 0.000 0.000 0.198 304 R C 2.359 178.660 176.300 0.002 0.000 0.984 304 R CA 1.282 57.384 56.100 0.002 0.000 1.018 304 R CB -1.282 29.019 30.300 0.002 0.000 0.945 304 R HN 1.103 nan 8.270 nan 0.000 0.479 305 A N 0.139 122.960 122.820 0.002 0.000 2.067 305 A HA 0.462 4.782 4.320 0.000 0.000 0.217 305 A C 2.390 179.974 177.584 0.001 0.000 1.156 305 A CA 1.300 53.338 52.037 0.002 0.000 0.683 305 A CB -0.173 18.828 19.000 0.002 0.000 0.808 305 A HN 0.801 nan 8.150 nan 0.000 0.455 306 A N -1.383 121.438 122.820 0.001 0.000 2.252 306 A HA 0.493 4.813 4.320 0.000 0.000 0.213 306 A C 1.211 178.796 177.584 0.001 0.000 1.188 306 A CA 1.020 53.058 52.037 0.001 0.000 0.863 306 A CB -0.069 18.932 19.000 0.001 0.000 0.893 306 A HN 0.578 nan 8.150 nan 0.000 0.495 307 E N 0.198 120.398 120.200 0.001 0.000 2.698 307 E HA 0.453 4.803 4.350 0.000 0.000 0.242 307 E C -0.317 176.283 176.600 0.001 0.000 1.243 307 E CA 0.345 56.745 56.400 0.001 0.000 1.483 307 E CB -0.942 28.759 29.700 0.001 0.000 1.495 307 E HN 0.690 nan 8.360 nan 0.000 0.440 308 D N 1.146 121.546 120.400 0.001 0.000 2.656 308 D HA 0.455 5.095 4.640 0.000 0.000 0.303 308 D C -1.130 175.170 176.300 0.000 0.000 1.199 308 D CA -0.249 53.751 54.000 0.001 0.000 0.797 308 D CB 0.518 41.319 40.800 0.001 0.000 1.170 308 D HN 0.227 nan 8.370 nan 0.000 0.509 309 P HA 0.234 nan 4.420 nan 0.000 0.217 309 P C 1.301 178.601 177.300 0.000 0.000 1.151 309 P CA 2.187 65.287 63.100 0.000 0.000 0.828 309 P CB 0.688 32.388 31.700 0.000 0.000 0.788 310 E N -1.989 118.211 120.200 0.000 0.000 3.496 310 E HA 0.480 4.830 4.350 0.000 0.000 0.213 310 E C 0.261 176.862 176.600 0.000 0.000 1.217 310 E CA 0.001 56.401 56.400 0.000 0.000 0.944 310 E CB -0.083 29.617 29.700 0.000 0.000 3.212 310 E HN -0.054 nan 8.360 nan 0.000 0.591 311 F N 0.962 120.912 119.950 0.000 0.000 2.438 311 F HA 0.733 5.260 4.527 0.000 0.000 0.356 311 F C 0.926 176.726 175.800 0.001 0.000 1.099 311 F CA 1.294 59.294 58.000 0.000 0.000 1.185 311 F CB -0.102 38.898 39.000 0.000 0.000 1.115 311 F HN 1.041 nan 8.300 nan 0.000 0.526 312 E N 0.419 120.620 120.200 0.001 0.000 3.423 312 E HA 0.687 5.037 4.350 0.000 0.000 0.222 312 E C 1.156 177.756 176.600 0.001 0.000 1.236 312 E CA 0.563 56.964 56.400 0.001 0.000 1.137 312 E CB -0.794 28.907 29.700 0.001 0.000 3.049 312 E HN 2.811 nan 8.360 nan 0.000 0.608 313 T N -1.607 112.948 114.554 0.001 0.000 0.561 313 T HA 0.473 4.823 4.350 0.000 0.000 0.771 313 T C 0.313 175.014 174.700 0.001 0.000 0.992 313 T CA 1.161 63.261 62.100 0.001 0.000 4.065 313 T CB -2.602 66.267 68.868 0.001 0.000 2.296 313 T HN 2.238 nan 8.240 nan 0.000 0.396 314 F N -0.560 119.390 119.950 0.001 0.000 3.413 314 F HA 0.871 5.398 4.527 0.000 0.000 0.328 314 F C 1.679 177.480 175.800 0.002 0.000 1.209 314 F CA 0.186 58.187 58.000 0.002 0.000 0.930 314 F CB -0.087 38.914 39.000 0.002 0.000 1.559 314 F HN 1.852 nan 8.300 nan 0.000 0.523 315 Y N -0.326 119.976 120.300 0.002 0.000 2.546 315 Y HA 0.360 4.910 4.550 0.000 0.000 0.287 315 Y C 2.064 177.965 175.900 0.003 0.000 1.158 315 Y CA 2.312 60.414 58.100 0.002 0.000 1.307 315 Y CB -1.253 37.209 38.460 0.003 0.000 1.036 315 Y HN 1.486 nan 8.280 nan 0.000 0.532 316 T N -1.166 113.390 114.554 0.003 0.000 3.015 316 T HA 0.293 4.643 4.350 0.000 0.000 0.250 316 T C 1.917 176.619 174.700 0.002 0.000 1.057 316 T CA 1.362 63.464 62.100 0.003 0.000 1.066 316 T CB -0.335 68.534 68.868 0.003 0.000 0.959 316 T HN 0.491 nan 8.240 nan 0.000 0.488 317 K N 1.047 121.448 120.400 0.002 0.000 2.305 317 K HA 0.285 4.606 4.320 0.000 0.000 0.199 317 K C 1.992 178.593 176.600 0.001 0.000 1.047 317 K CA 1.334 57.622 56.287 0.002 0.000 0.976 317 K CB -1.473 31.028 32.500 0.001 0.000 0.765 317 K HN 0.713 nan 8.250 nan 0.000 0.474 318 N N -0.199 118.502 118.700 0.001 0.000 2.325 318 N HA 0.384 5.125 4.740 0.000 0.000 0.182 318 N C 2.097 177.608 175.510 0.001 0.000 1.088 318 N CA 1.018 54.069 53.050 0.001 0.000 0.879 318 N CB -0.351 38.136 38.487 0.001 0.000 0.983 318 N HN 0.514 nan 8.380 nan 0.000 0.471 319 L N -0.852 120.373 121.223 0.002 0.000 2.253 319 L HA 0.666 5.006 4.340 0.000 0.000 0.205 319 L C 2.970 179.842 176.870 0.003 0.000 1.078 319 L CA 1.439 56.281 54.840 0.003 0.000 0.805 319 L CB -1.471 40.590 42.059 0.003 0.000 0.963 319 L HN 0.681 nan 8.230 nan 0.000 0.459 320 L N -1.242 119.983 121.223 0.003 0.000 2.554 320 L HA 0.575 4.915 4.340 0.000 0.000 0.226 320 L C 2.546 179.417 176.870 0.002 0.000 1.137 320 L CA 1.823 56.665 54.840 0.003 0.000 0.863 320 L CB -1.627 40.433 42.059 0.003 0.000 0.985 320 L HN 0.886 nan 8.230 nan 0.000 0.451 321 L N -1.972 119.252 121.223 0.001 0.000 2.515 321 L HA 0.368 4.709 4.340 0.000 0.000 0.223 321 L C 2.162 179.032 176.870 -0.000 0.000 1.079 321 L CA 1.566 56.406 54.840 0.000 0.000 0.857 321 L CB -1.980 40.079 42.059 -0.000 0.000 1.050 321 L HN 0.737 nan 8.230 nan 0.000 0.476 322 N N -0.211 118.489 118.700 0.000 0.000 2.336 322 N HA 0.357 5.097 4.740 0.000 0.000 0.189 322 N C 1.513 177.023 175.510 -0.000 0.000 1.113 322 N CA 1.677 54.726 53.050 -0.000 0.000 0.858 322 N CB 0.137 38.623 38.487 -0.000 0.000 0.970 322 N HN 0.861 nan 8.380 nan 0.000 0.471 323 E N -1.117 119.083 120.200 0.001 0.000 2.500 323 E HA 0.363 4.713 4.350 0.000 0.000 0.217 323 E C 2.033 178.635 176.600 0.002 0.000 0.848 323 E CA 0.616 57.017 56.400 0.002 0.000 1.217 323 E CB -0.687 29.016 29.700 0.005 0.000 1.217 323 E HN 0.507 nan 8.360 nan 0.000 0.573 324 G N 0.263 109.064 108.800 0.002 0.000 2.539 324 G HA2 0.270 4.230 3.960 0.000 0.000 0.215 324 G HA3 0.270 4.230 3.960 0.000 0.000 0.215 324 G C 1.632 176.532 174.900 -0.000 0.000 1.141 324 G CA 1.472 46.573 45.100 0.001 0.000 0.806 324 G HN 0.960 nan 8.290 nan 0.000 0.533 325 I N -0.056 120.513 120.570 -0.001 0.000 3.462 325 I HA 0.553 4.723 4.170 0.000 0.000 0.290 325 I C 2.689 178.804 176.117 -0.004 0.000 1.236 325 I CA 1.502 62.801 61.300 -0.003 0.000 1.418 325 I CB -1.098 36.900 38.000 -0.003 0.000 1.102 325 I HN 0.366 nan 8.210 nan 0.000 0.441 326 R N 0.659 121.157 120.500 -0.003 0.000 2.161 326 R HA 0.476 4.816 4.340 0.000 0.000 0.213 326 R C 2.367 178.663 176.300 -0.006 0.000 1.055 326 R CA 1.457 57.554 56.100 -0.005 0.000 0.996 326 R CB -1.245 29.052 30.300 -0.005 0.000 0.901 326 R HN 1.136 nan 8.270 nan 0.000 0.456 327 A N -1.425 121.393 122.820 -0.003 0.000 2.132 327 A HA 0.302 4.622 4.320 0.000 0.000 0.213 327 A C 2.572 180.154 177.584 -0.004 0.000 1.154 327 A CA 1.089 53.124 52.037 -0.003 0.000 0.753 327 A CB -0.925 18.076 19.000 0.002 0.000 0.826 327 A HN 1.012 nan 8.150 nan 0.000 0.469 328 W N -0.793 120.504 121.300 -0.004 0.000 2.407 328 W HA 0.368 5.028 4.660 0.000 0.000 0.305 328 W C 1.845 178.360 176.519 -0.007 0.000 1.196 328 W CA 1.937 59.279 57.345 -0.005 0.000 1.311 328 W CB -0.852 28.605 29.460 -0.004 0.000 1.135 328 W HN 0.556 nan 8.180 nan 0.000 0.514 329 M N -0.971 118.625 119.600 -0.007 0.000 2.219 329 M HA 0.752 5.233 4.480 0.000 0.000 0.280 329 M C 1.849 178.142 176.300 -0.011 0.000 1.189 329 M CA 0.582 55.877 55.300 -0.009 0.000 1.010 329 M CB 0.002 32.597 32.600 -0.009 0.000 1.422 329 M HN 2.194 nan 8.290 nan 0.000 0.504 330 A N -2.785 120.027 122.820 -0.013 0.000 3.100 330 A HA 0.076 4.396 4.320 0.000 0.000 0.268 330 A C 0.089 177.662 177.584 -0.018 0.000 1.227 330 A CA 1.298 53.326 52.037 -0.016 0.000 0.967 330 A CB -2.820 16.170 19.000 -0.017 0.000 1.066 330 A HN 2.640 nan 8.150 nan 0.000 0.787 331 P HA 0.586 nan 4.420 nan 0.000 0.262 331 P C 0.163 177.451 177.300 -0.019 0.000 1.199 331 P CA 1.898 64.988 63.100 -0.016 0.000 0.763 331 P CB 0.293 31.985 31.700 -0.013 0.000 0.790 332 Q N -0.192 119.593 119.800 -0.023 0.000 1.859 332 Q HA 0.350 4.690 4.340 0.000 0.000 0.180 332 Q C 1.308 177.288 176.000 -0.032 0.000 0.765 332 Q CA 1.381 57.168 55.803 -0.027 0.000 0.888 332 Q CB -0.798 27.922 28.738 -0.030 0.000 1.230 332 Q HN 0.658 nan 8.270 nan 0.000 0.402 333 D N 0.040 120.422 120.400 -0.030 0.000 2.091 333 D HA 0.274 4.914 4.640 0.000 0.000 0.199 333 D C 1.419 177.701 176.300 -0.030 0.000 0.980 333 D CA 1.665 55.644 54.000 -0.034 0.000 0.831 333 D CB -0.221 40.564 40.800 -0.025 0.000 0.987 333 D HN 1.075 nan 8.370 nan 0.000 0.460 334 Q N -0.716 119.071 119.800 -0.022 0.000 2.288 334 Q HA 0.578 4.918 4.340 0.000 0.000 0.258 334 Q C -1.303 174.684 176.000 -0.022 0.000 0.957 334 Q CA -0.631 55.160 55.803 -0.021 0.000 0.919 334 Q CB 0.352 29.080 28.738 -0.016 0.000 1.185 334 Q HN 0.538 nan 8.270 nan 0.000 0.408 335 P HA 0.498 nan 4.420 nan 0.000 0.259 335 P C 0.377 177.666 177.300 -0.019 0.000 1.530 335 P CA 1.710 64.797 63.100 -0.023 0.000 1.022 335 P CB -0.500 31.184 31.700 -0.026 0.000 1.514 336 H N -4.002 115.057 119.070 -0.017 0.000 3.640 336 H HA 0.473 5.029 4.556 0.000 0.000 0.240 336 H C 1.765 177.084 175.328 -0.014 0.000 1.003 336 H CA 1.768 57.807 56.048 -0.015 0.000 1.082 336 H CB -0.017 29.737 29.762 -0.014 0.000 1.327 336 H HN 0.419 nan 8.280 nan 0.000 0.692 337 E N 0.984 121.176 120.200 -0.015 0.000 2.086 337 E HA 0.173 4.523 4.350 0.000 0.000 0.190 337 E C 1.366 177.959 176.600 -0.012 0.000 0.975 337 E CA 0.874 57.266 56.400 -0.014 0.000 0.813 337 E CB -1.120 28.571 29.700 -0.015 0.000 0.768 337 E HN 1.191 nan 8.360 nan 0.000 0.457 338 N N -1.831 116.861 118.700 -0.013 0.000 2.525 338 N HA 0.576 5.316 4.740 0.000 0.000 0.271 338 N C 0.300 175.802 175.510 -0.012 0.000 1.194 338 N CA 0.383 53.426 53.050 -0.013 0.000 0.964 338 N CB 0.268 38.747 38.487 -0.014 0.000 1.126 338 N HN 1.014 nan 8.380 nan 0.000 0.452 339 F N -1.177 118.767 119.950 -0.011 0.000 1.958 339 F HA 0.744 5.271 4.527 0.000 0.000 0.222 339 F C 0.846 176.641 175.800 -0.010 0.000 1.284 339 F CA 0.256 58.250 58.000 -0.010 0.000 1.207 339 F CB -0.133 38.862 39.000 -0.009 0.000 2.041 339 F HN 0.962 nan 8.300 nan 0.000 0.109 340 V N 0.400 120.309 119.914 -0.009 0.000 2.385 340 V HA 0.635 4.755 4.120 0.000 0.000 0.269 340 V C 0.115 176.205 176.094 -0.008 0.000 1.043 340 V CA 0.376 62.671 62.300 -0.008 0.000 0.906 340 V CB -0.443 31.376 31.823 -0.007 0.000 0.995 340 V HN 2.197 nan 8.190 nan 0.000 0.467 341 F N 3.087 123.032 119.950 -0.008 0.000 2.938 341 F HA 0.694 5.221 4.527 0.000 0.000 0.370 341 F C -0.354 175.441 175.800 -0.008 0.000 0.981 341 F CA 1.026 59.021 58.000 -0.008 0.000 1.108 341 F CB -0.548 38.447 39.000 -0.009 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 0.967 178.263 177.300 -0.007 0.000 1.395 342 P CA 3.197 66.293 63.100 -0.008 0.000 0.860 342 P CB -0.224 31.471 31.700 -0.008 0.000 2.148 343 E N -4.151 116.045 120.200 -0.007 0.000 3.496 343 E HA 0.069 4.420 4.350 0.000 0.000 0.300 343 E C 0.613 177.209 176.600 -0.005 0.000 0.877 343 E CA 1.968 58.364 56.400 -0.006 0.000 1.050 343 E CB -2.840 26.856 29.700 -0.006 0.000 1.532 343 E HN 2.303 nan 8.360 nan 0.000 0.447 344 E N -3.613 116.583 120.200 -0.006 0.000 2.271 344 E HA 0.320 4.670 4.350 0.000 0.000 0.223 344 E C 1.332 177.930 176.600 -0.005 0.000 1.223 344 E CA 2.060 58.457 56.400 -0.005 0.000 0.704 344 E CB -2.855 26.842 29.700 -0.005 0.000 1.194 344 E HN 2.501 nan 8.360 nan 0.000 0.375 345 V N -2.987 116.924 119.914 -0.005 0.000 3.899 345 V HA 0.718 4.838 4.120 0.000 0.000 0.397 345 V C 1.365 177.456 176.094 -0.005 0.000 1.633 345 V CA 0.910 63.207 62.300 -0.005 0.000 1.575 345 V CB -0.201 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 -0.770 120.450 121.223 -0.005 0.000 2.777 346 L HA 1.044 5.384 4.340 0.000 0.000 0.195 346 L C -0.350 176.517 176.870 -0.005 0.000 1.190 346 L CA -0.412 54.425 54.840 -0.005 0.000 0.933 346 L CB -1.397 40.659 42.059 -0.006 0.000 1.758 346 L HN 0.578 nan 8.230 nan 0.000 0.515 347 P HA 0.768 nan 4.420 nan 0.000 0.284 347 P C -0.038 177.259 177.300 -0.004 0.000 1.292 347 P CA 1.141 64.239 63.100 -0.004 0.000 0.800 347 P CB 0.421 32.119 31.700 -0.004 0.000 1.188 348 R N -1.605 118.893 120.500 -0.004 0.000 1.507 348 R HA 0.345 4.685 4.340 0.000 0.000 0.404 348 R C 0.056 176.353 176.300 -0.004 0.000 1.291 348 R CA 0.717 56.814 56.100 -0.004 0.000 1.082 348 R CB -2.075 28.222 30.300 -0.004 0.000 3.235 348 R HN 2.230 nan 8.270 nan 0.000 0.491 349 G N -0.214 108.584 108.800 -0.003 0.000 2.618 349 G HA2 0.783 4.743 3.960 0.000 0.000 0.280 349 G HA3 0.783 4.743 3.960 0.000 0.000 0.280 349 G C 0.310 175.208 174.900 -0.003 0.000 1.458 349 G CA 1.127 46.225 45.100 -0.003 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 -0.003 0.000 2.406 350 N HA 0.610 5.351 4.740 0.000 0.000 0.271 350 N C 1.268 176.776 175.510 -0.003 0.000 0.917 350 N CA 1.455 54.504 53.050 -0.003 0.000 0.905 350 N CB 0.255 38.740 38.487 -0.003 0.000 1.767 350 N HN 1.469 nan 8.380 nan 0.000 0.863 351 A N -1.800 121.018 122.820 -0.003 0.000 1.806 351 A HA 0.835 5.155 4.320 0.000 0.000 0.193 351 A C 1.377 178.958 177.584 -0.004 0.000 1.883 351 A CA 1.354 53.389 52.037 -0.003 0.000 1.434 351 A CB -0.532 18.466 19.000 -0.003 0.000 1.505 351 A HN 2.323 nan 8.150 nan 0.000 0.364 352 L N 0.000 121.220 121.223 -0.004 0.000 2.949 352 L HA 0.000 4.340 4.340 0.000 0.000 0.249 352 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 352 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502