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 3ftc_1_A DATA FIRST_RESID 12 DATA SEQUENCE LLVSEGVLKK IAEELNIEEG NTVVEVGGGT GNLTKVLLQH PLKKLYVIEL DATA SEQUENCE DREMVENLKS IGDERLEVIN EDASKFPFCS LGKELKVVGN LPYNVASLII DATA SEQUENCE ENTVYNKDCV PLAVFMVQKE VAEKLQGKKD TGWLSVFVRT FYDVNYVMTV DATA SEQUENCE PPRFFVPPPK VQSAVIKLVK NEKFPVKDLK NYKKFLTKIF QNRRKVLRKK DATA SEQUENCE IPEELLKEAG INPDARVEQL SLEDFFKLYR LIEDS 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.886 176.870 0.027 0.000 1.165 12 L CA 0.000 54.855 54.840 0.025 0.000 0.813 12 L CB 0.000 42.075 42.059 0.026 0.000 0.961 13 L N 5.313 126.554 121.223 0.029 0.000 2.410 13 L HA 0.668 5.025 4.340 0.028 0.000 0.273 13 L C -0.722 176.169 176.870 0.036 0.000 1.152 13 L CA 0.467 55.327 54.840 0.032 0.000 0.855 13 L CB 1.139 43.220 42.059 0.037 0.000 1.129 13 L HN 0.428 nan 8.230 nan 0.000 0.463 14 V N 4.053 123.987 119.914 0.033 0.000 2.680 14 V HA 0.517 4.654 4.120 0.028 0.000 0.309 14 V C -0.006 176.108 176.094 0.034 0.000 1.052 14 V CA -0.589 61.730 62.300 0.031 0.000 0.908 14 V CB 2.038 33.875 31.823 0.024 0.000 1.001 14 V HN 0.924 nan 8.190 nan 0.000 0.431 15 S N 2.663 118.386 115.700 0.037 0.000 2.593 15 S HA 0.204 4.691 4.470 0.028 0.000 0.269 15 S C 0.888 175.504 174.600 0.028 0.000 1.334 15 S CA -0.314 57.909 58.200 0.038 0.000 1.015 15 S CB 0.974 64.201 63.200 0.044 0.000 0.912 15 S HN 0.689 nan 8.310 nan 0.000 0.541 16 E N 2.306 122.521 120.200 0.026 0.000 2.118 16 E HA -0.106 4.261 4.350 0.028 0.000 0.195 16 E C 2.153 178.766 176.600 0.021 0.000 0.992 16 E CA 1.612 58.025 56.400 0.021 0.000 0.804 16 E CB -1.132 28.579 29.700 0.017 0.000 0.741 16 E HN 0.914 nan 8.360 nan 0.000 0.458 17 G N 0.810 109.623 108.800 0.022 0.000 2.418 17 G HA2 -0.216 3.761 3.960 0.028 0.000 0.217 17 G HA3 -0.216 3.761 3.960 0.028 0.000 0.217 17 G C 1.862 176.772 174.900 0.016 0.000 1.158 17 G CA 0.968 46.080 45.100 0.020 0.000 0.771 17 G HN 0.203 nan 8.290 nan 0.000 0.545 18 V N 0.880 120.803 119.914 0.016 0.000 2.307 18 V HA -0.085 4.052 4.120 0.028 0.000 0.245 18 V C 2.920 179.016 176.094 0.003 0.000 1.045 18 V CA 1.306 63.611 62.300 0.008 0.000 1.024 18 V CB -0.427 31.402 31.823 0.010 0.000 0.651 18 V HN 0.335 nan 8.190 nan 0.000 0.449 19 L N -0.430 120.799 121.223 0.010 0.000 2.012 19 L HA -0.261 4.095 4.340 0.028 0.000 0.210 19 L C 2.628 179.506 176.870 0.013 0.000 1.073 19 L CA 1.886 56.732 54.840 0.010 0.000 0.748 19 L CB -0.661 41.408 42.059 0.016 0.000 0.891 19 L HN 0.304 nan 8.230 nan 0.000 0.431 20 K N 0.050 120.465 120.400 0.025 0.000 2.063 20 K HA -0.265 4.071 4.320 0.028 0.000 0.208 20 K C 2.160 178.777 176.600 0.030 0.000 1.048 20 K CA 1.677 57.990 56.287 0.044 0.000 0.928 20 K CB -0.120 32.404 32.500 0.041 0.000 0.713 20 K HN 0.035 nan 8.250 nan 0.000 0.442 21 K N 1.463 121.868 120.400 0.008 0.000 2.032 21 K HA -0.114 4.222 4.320 0.028 0.000 0.209 21 K C 1.811 178.390 176.600 -0.036 0.000 1.048 21 K CA 1.267 57.549 56.287 -0.009 0.000 0.927 21 K CB -0.251 32.241 32.500 -0.013 0.000 0.712 21 K HN 0.055 nan 8.250 nan 0.000 0.441 22 I N 0.564 121.108 120.570 -0.043 0.000 2.118 22 I HA -0.351 3.835 4.170 0.028 0.000 0.241 22 I C 2.341 178.397 176.117 -0.101 0.000 1.070 22 I CA 1.602 62.860 61.300 -0.070 0.000 1.327 22 I CB -0.470 37.498 38.000 -0.054 0.000 1.034 22 I HN 0.328 nan 8.210 nan 0.000 0.405 23 A N -0.117 122.648 122.820 -0.092 0.000 1.902 23 A HA -0.282 4.055 4.320 0.028 0.000 0.217 23 A C 2.314 179.727 177.584 -0.283 0.000 1.181 23 A CA 1.985 53.910 52.037 -0.187 0.000 0.623 23 A CB -0.718 18.215 19.000 -0.112 0.000 0.818 23 A HN 0.541 nan 8.150 nan 0.000 0.443 24 E N -0.373 119.748 120.200 -0.131 0.000 2.085 24 E HA -0.230 4.136 4.350 0.028 0.000 0.194 24 E C 1.692 178.233 176.600 -0.099 0.000 0.994 24 E CA 1.263 57.615 56.400 -0.080 0.000 0.801 24 E CB -0.094 29.608 29.700 0.004 0.000 0.743 24 E HN 0.526 nan 8.360 nan 0.000 0.453 25 E N 0.422 120.563 120.200 -0.098 0.000 2.204 25 E HA -0.154 4.212 4.350 0.028 0.000 0.195 25 E C 2.153 178.686 176.600 -0.112 0.000 0.990 25 E CA 0.562 56.907 56.400 -0.091 0.000 0.821 25 E CB -0.119 29.524 29.700 -0.095 0.000 0.750 25 E HN 0.426 nan 8.360 nan 0.000 0.477 26 L N 0.553 121.683 121.223 -0.154 0.000 2.362 26 L HA -0.097 4.260 4.340 0.028 0.000 0.219 26 L C 0.652 177.447 176.870 -0.125 0.000 1.134 26 L CA 0.167 54.913 54.840 -0.157 0.000 0.807 26 L CB -0.586 41.356 42.059 -0.194 0.000 0.927 26 L HN 0.114 nan 8.230 nan 0.000 0.447 27 N N 0.896 119.527 118.700 -0.116 0.000 2.705 27 N HA -0.232 4.524 4.740 0.028 0.000 0.255 27 N C -0.259 175.215 175.510 -0.061 0.000 1.008 27 N CA 0.307 53.317 53.050 -0.067 0.000 0.742 27 N CB -1.227 37.237 38.487 -0.038 0.000 0.906 27 N HN 0.270 nan 8.380 nan 0.000 0.541 28 I N 0.891 121.400 120.570 -0.102 0.000 2.618 28 I HA -0.017 4.169 4.170 0.028 0.000 0.284 28 I C 1.122 177.251 176.117 0.020 0.000 1.146 28 I CA 0.470 61.736 61.300 -0.056 0.000 1.425 28 I CB 0.309 38.251 38.000 -0.097 0.000 1.383 28 I HN 0.332 nan 8.210 nan 0.000 0.562 29 E N 5.069 125.276 120.200 0.012 0.000 2.392 29 E HA 0.387 4.753 4.350 0.028 0.000 0.269 29 E C -0.934 175.676 176.600 0.017 0.000 0.924 29 E CA -1.056 55.357 56.400 0.021 0.000 0.784 29 E CB 1.115 30.822 29.700 0.013 0.000 1.292 29 E HN 0.486 nan 8.360 nan 0.000 0.447 30 E N -0.139 120.070 120.200 0.016 0.000 2.608 30 E HA 0.052 4.419 4.350 0.028 0.000 0.259 30 E C 0.558 177.163 176.600 0.007 0.000 0.951 30 E CA 1.638 58.044 56.400 0.010 0.000 0.945 30 E CB -0.056 29.648 29.700 0.007 0.000 0.916 30 E HN 0.842 nan 8.360 nan 0.000 0.477 31 G N 3.689 112.492 108.800 0.005 0.000 2.195 31 G HA2 -0.303 3.673 3.960 0.028 0.000 0.246 31 G HA3 -0.303 3.673 3.960 0.028 0.000 0.246 31 G C 0.012 174.917 174.900 0.008 0.000 0.984 31 G CA 0.174 45.277 45.100 0.006 0.000 0.633 31 G HN 0.681 nan 8.290 nan 0.000 0.525 32 N N 1.112 119.814 118.700 0.004 0.000 2.513 32 N HA 0.411 5.168 4.740 0.028 0.000 0.268 32 N C -0.292 175.221 175.510 0.004 0.000 1.180 32 N CA 0.592 53.644 53.050 0.003 0.000 0.948 32 N CB 0.517 38.999 38.487 -0.009 0.000 1.083 32 N HN 0.133 nan 8.380 nan 0.000 0.455 33 T N 1.825 116.393 114.554 0.022 0.000 2.767 33 T HA 0.300 4.667 4.350 0.028 0.000 0.284 33 T C -0.044 174.677 174.700 0.035 0.000 0.973 33 T CA -0.537 61.589 62.100 0.043 0.000 0.996 33 T CB 1.033 69.974 68.868 0.122 0.000 0.927 33 T HN 0.045 nan 8.240 nan 0.000 0.456 34 V N 4.041 123.965 119.914 0.016 0.000 2.483 34 V HA 0.508 4.644 4.120 0.028 0.000 0.295 34 V C -0.198 175.921 176.094 0.041 0.000 1.035 34 V CA -0.759 61.536 62.300 -0.007 0.000 0.896 34 V CB 1.983 33.780 31.823 -0.043 0.000 0.986 34 V HN 0.664 nan 8.190 nan 0.000 0.447 35 V N 3.789 123.700 119.914 -0.006 0.000 2.350 35 V HA 0.371 4.508 4.120 0.028 0.000 0.285 35 V C -0.004 176.056 176.094 -0.056 0.000 1.014 35 V CA -0.551 61.753 62.300 0.007 0.000 0.831 35 V CB 1.472 33.245 31.823 -0.084 0.000 1.000 35 V HN 0.949 nan 8.190 nan 0.000 0.433 36 E N 3.921 124.120 120.200 -0.001 0.000 2.167 36 E HA 0.381 4.748 4.350 0.028 0.000 0.284 36 E C -0.315 176.305 176.600 0.032 0.000 1.016 36 E CA -0.616 55.784 56.400 0.000 0.000 0.817 36 E CB 1.705 31.409 29.700 0.007 0.000 1.080 36 E HN 0.653 nan 8.360 nan 0.000 0.397 37 V N 2.332 122.285 119.914 0.064 0.000 2.267 37 V HA 0.714 4.851 4.120 0.028 0.000 0.254 37 V C 0.271 176.420 176.094 0.092 0.000 1.144 37 V CA 0.285 62.654 62.300 0.114 0.000 0.992 37 V CB -0.333 31.611 31.823 0.201 0.000 1.199 37 V HN 0.780 nan 8.190 nan 0.000 0.493 38 G N 2.381 111.217 108.800 0.061 0.000 2.697 38 G HA2 0.413 4.389 3.960 0.028 0.000 0.684 38 G HA3 0.413 4.389 3.960 0.028 0.000 0.684 38 G C -0.071 174.848 174.900 0.033 0.000 1.274 38 G CA -0.425 44.701 45.100 0.044 0.000 0.806 38 G HN 1.405 nan 8.290 nan 0.000 0.644 39 G N -0.286 108.528 108.800 0.024 0.000 4.432 39 G HA2 0.681 4.657 3.960 0.028 0.000 0.294 39 G HA3 0.681 4.657 3.960 0.028 0.000 0.294 39 G C 0.424 175.334 174.900 0.017 0.000 1.141 39 G CA 0.723 45.834 45.100 0.018 0.000 0.895 39 G HN 1.581 nan 8.290 nan 0.000 0.548 40 G N 0.030 108.842 108.800 0.020 0.000 2.782 40 G HA2 0.478 4.455 3.960 0.028 0.000 0.289 40 G HA3 0.478 4.455 3.960 0.028 0.000 0.289 40 G C -0.567 174.345 174.900 0.021 0.000 1.463 40 G CA -0.224 44.887 45.100 0.019 0.000 1.019 40 G HN 0.200 nan 8.290 nan 0.000 0.536 41 T N 0.477 115.042 114.554 0.019 0.000 2.897 41 T HA 0.521 4.888 4.350 0.028 0.000 0.278 41 T C 1.686 176.394 174.700 0.014 0.000 0.981 41 T CA 0.374 62.483 62.100 0.015 0.000 0.973 41 T CB 1.128 70.004 68.868 0.013 0.000 1.092 41 T HN 0.564 nan 8.240 nan 0.000 0.543 42 G N 1.756 110.562 108.800 0.011 0.000 3.028 42 G HA2 -0.062 3.915 3.960 0.028 0.000 0.205 42 G HA3 -0.062 3.915 3.960 0.028 0.000 0.205 42 G C 1.111 176.017 174.900 0.009 0.000 1.182 42 G CA -0.069 45.036 45.100 0.009 0.000 0.860 42 G HN 0.645 nan 8.290 nan 0.000 0.507 43 N N 0.350 119.057 118.700 0.011 0.000 2.171 43 N HA -0.076 4.681 4.740 0.028 0.000 0.184 43 N C 1.975 177.493 175.510 0.014 0.000 1.021 43 N CA 0.432 53.489 53.050 0.012 0.000 0.854 43 N CB -0.297 38.199 38.487 0.014 0.000 0.994 43 N HN 0.338 nan 8.380 nan 0.000 0.426 44 L N 1.253 122.484 121.223 0.014 0.000 2.046 44 L HA -0.070 4.287 4.340 0.028 0.000 0.208 44 L C 1.858 178.735 176.870 0.010 0.000 1.077 44 L CA 1.742 56.589 54.840 0.012 0.000 0.747 44 L CB -1.257 40.809 42.059 0.010 0.000 0.896 44 L HN 0.088 nan 8.230 nan 0.000 0.432 45 T N -0.267 114.292 114.554 0.009 0.000 2.665 45 T HA -0.255 4.111 4.350 0.028 0.000 0.268 45 T C 1.916 176.622 174.700 0.009 0.000 1.035 45 T CA 2.012 64.115 62.100 0.006 0.000 1.151 45 T CB -0.215 68.655 68.868 0.004 0.000 0.862 45 T HN 0.341 nan 8.240 nan 0.000 0.438 46 K N 0.307 120.713 120.400 0.010 0.000 2.057 46 K HA -0.043 4.293 4.320 0.028 0.000 0.207 46 K C 2.335 178.948 176.600 0.022 0.000 1.049 46 K CA 0.951 57.245 56.287 0.011 0.000 0.931 46 K CB -0.344 32.160 32.500 0.007 0.000 0.714 46 K HN 0.155 nan 8.250 nan 0.000 0.440 47 V N 1.763 121.696 119.914 0.031 0.000 2.358 47 V HA -0.222 3.914 4.120 0.028 0.000 0.246 47 V C 2.165 178.328 176.094 0.115 0.000 1.047 47 V CA 1.496 63.832 62.300 0.058 0.000 1.035 47 V CB -0.415 31.439 31.823 0.052 0.000 0.658 47 V HN 0.273 nan 8.190 nan 0.000 0.452 48 L N -0.599 120.667 121.223 0.073 0.000 2.079 48 L HA -0.191 4.166 4.340 0.028 0.000 0.210 48 L C 2.222 179.153 176.870 0.101 0.000 1.081 48 L CA 1.503 56.385 54.840 0.069 0.000 0.752 48 L CB -0.492 41.569 42.059 0.003 0.000 0.896 48 L HN 0.302 nan 8.230 nan 0.000 0.433 49 L N -0.699 120.557 121.223 0.056 0.000 2.610 49 L HA -0.103 4.253 4.340 0.028 0.000 0.232 49 L C 1.986 178.871 176.870 0.024 0.000 1.149 49 L CA 0.372 55.231 54.840 0.031 0.000 0.872 49 L CB -0.273 41.789 42.059 0.006 0.000 0.992 49 L HN 0.345 nan 8.230 nan 0.000 0.447 50 Q N -1.140 118.681 119.800 0.034 0.000 2.444 50 Q HA 0.065 4.421 4.340 0.028 0.000 0.206 50 Q C 0.010 175.899 176.000 -0.185 0.000 0.948 50 Q CA 0.297 56.062 55.803 -0.064 0.000 0.946 50 Q CB 0.239 28.921 28.738 -0.093 0.000 1.027 50 Q HN 0.520 nan 8.270 nan 0.000 0.513 51 H N 0.074 119.131 119.070 -0.022 0.000 2.616 51 H HA 0.188 4.759 4.556 0.025 0.000 0.353 51 H C -2.020 173.294 175.328 -0.023 0.000 1.170 51 H CA -2.243 53.792 56.048 -0.022 0.000 1.212 51 H CB 1.726 31.473 29.762 -0.024 0.000 1.653 51 H HN -0.098 nan 8.280 nan 0.000 0.537 52 P HA 0.033 nan 4.420 nan 0.000 0.246 52 P C -0.157 177.163 177.300 0.033 0.000 1.686 52 P CA -0.297 62.826 63.100 0.038 0.000 0.867 52 P CB -0.827 30.889 31.700 0.025 0.000 1.733 53 L N -2.154 119.090 121.223 0.035 0.000 2.467 53 L HA 0.263 4.620 4.340 0.028 0.000 0.270 53 L C 1.754 178.617 176.870 -0.011 0.000 1.205 53 L CA 0.260 55.104 54.840 0.007 0.000 0.828 53 L CB -0.147 41.909 42.059 -0.004 0.000 1.101 53 L HN -0.193 nan 8.230 nan 0.000 0.479 54 K N 0.703 121.092 120.400 -0.018 0.000 2.067 54 K HA 0.080 4.417 4.320 0.028 0.000 0.203 54 K C 0.307 176.872 176.600 -0.059 0.000 1.048 54 K CA 0.915 57.186 56.287 -0.027 0.000 0.954 54 K CB 0.245 32.737 32.500 -0.014 0.000 0.737 54 K HN 0.763 nan 8.250 nan 0.000 0.444 55 K N 0.409 120.759 120.400 -0.084 0.000 2.525 55 K HA 0.264 4.600 4.320 0.028 0.000 0.254 55 K C -2.140 174.341 176.600 -0.197 0.000 0.934 55 K CA -0.763 55.416 56.287 -0.180 0.000 0.802 55 K CB 1.572 33.910 32.500 -0.269 0.000 1.295 55 K HN 0.006 nan 8.250 nan 0.000 0.433 56 L N 4.818 125.902 121.223 -0.232 0.000 2.316 56 L HA 0.455 4.811 4.340 0.028 0.000 0.280 56 L C -1.780 174.963 176.870 -0.213 0.000 1.006 56 L CA -0.261 54.484 54.840 -0.158 0.000 0.836 56 L CB 0.496 42.508 42.059 -0.080 0.000 1.221 56 L HN 0.526 nan 8.230 nan 0.000 0.418 57 Y N 3.943 124.236 120.300 -0.011 0.000 2.316 57 Y HA 0.509 5.074 4.550 0.025 0.000 0.331 57 Y C 0.156 176.040 175.900 -0.027 0.000 1.083 57 Y CA -0.341 57.751 58.100 -0.012 0.000 1.206 57 Y CB 1.477 39.941 38.460 0.006 0.000 1.195 57 Y HN 0.290 nan 8.280 nan 0.000 0.497 58 V N 5.742 125.730 119.914 0.124 0.000 2.378 58 V HA 0.258 4.394 4.120 0.028 0.000 0.288 58 V C -0.346 175.764 176.094 0.028 0.000 1.016 58 V CA -0.848 61.486 62.300 0.057 0.000 0.840 58 V CB 1.089 32.928 31.823 0.028 0.000 0.994 58 V HN 0.492 nan 8.190 nan 0.000 0.431 59 I N 4.605 125.180 120.570 0.008 0.000 2.294 59 I HA 0.510 4.697 4.170 0.028 0.000 0.295 59 I C 0.091 176.196 176.117 -0.021 0.000 1.098 59 I CA 0.018 61.285 61.300 -0.055 0.000 1.277 59 I CB 0.272 38.248 38.000 -0.040 0.000 1.434 59 I HN 0.702 nan 8.210 nan 0.000 0.498 60 E N 5.343 125.524 120.200 -0.032 0.000 2.304 60 E HA 0.457 4.824 4.350 0.028 0.000 0.277 60 E C -0.776 175.814 176.600 -0.016 0.000 0.898 60 E CA -0.430 55.963 56.400 -0.011 0.000 0.764 60 E CB 1.829 31.529 29.700 0.002 0.000 1.216 60 E HN 0.408 nan 8.360 nan 0.000 0.419 61 L N 1.826 123.044 121.223 -0.008 0.000 2.500 61 L HA 0.352 4.708 4.340 0.028 0.000 0.219 61 L C 0.321 177.191 176.870 0.000 0.000 1.057 61 L CA -0.134 54.703 54.840 -0.006 0.000 0.854 61 L CB 0.316 42.373 42.059 -0.003 0.000 1.078 61 L HN 0.590 nan 8.230 nan 0.000 0.480 62 D N 0.435 120.837 120.400 0.004 0.000 2.531 62 D HA -0.107 4.549 4.640 0.028 0.000 0.239 62 D C 1.409 177.712 176.300 0.005 0.000 1.144 62 D CA 0.340 54.343 54.000 0.005 0.000 0.869 62 D CB 0.745 41.550 40.800 0.008 0.000 1.160 62 D HN -0.037 nan 8.370 nan 0.000 0.484 63 R N 3.116 123.619 120.500 0.005 0.000 2.096 63 R HA -0.170 4.186 4.340 0.028 0.000 0.235 63 R C 1.577 177.880 176.300 0.004 0.000 1.127 63 R CA 1.414 57.517 56.100 0.004 0.000 0.968 63 R CB 0.070 30.372 30.300 0.004 0.000 0.861 63 R HN 0.665 nan 8.270 nan 0.000 0.440 64 E N -0.031 120.172 120.200 0.005 0.000 2.072 64 E HA -0.139 4.227 4.350 0.028 0.000 0.190 64 E C 2.065 178.669 176.600 0.006 0.000 0.982 64 E CA 1.293 57.696 56.400 0.005 0.000 0.803 64 E CB 0.047 29.750 29.700 0.006 0.000 0.755 64 E HN 0.301 nan 8.360 nan 0.000 0.453 65 M N -0.272 119.332 119.600 0.007 0.000 2.213 65 M HA -0.142 4.354 4.480 0.028 0.000 0.263 65 M C 2.122 178.426 176.300 0.006 0.000 1.062 65 M CA 0.842 56.146 55.300 0.007 0.000 1.105 65 M CB 0.140 32.746 32.600 0.009 0.000 1.385 65 M HN 0.059 nan 8.290 nan 0.000 0.417 66 V N -0.019 119.898 119.914 0.005 0.000 2.667 66 V HA -0.158 3.979 4.120 0.028 0.000 0.252 66 V C 2.288 178.384 176.094 0.003 0.000 1.065 66 V CA 1.347 63.649 62.300 0.004 0.000 1.083 66 V CB -0.570 31.255 31.823 0.003 0.000 0.692 66 V HN 0.377 nan 8.190 nan 0.000 0.468 67 E N 0.557 120.759 120.200 0.003 0.000 2.047 67 E HA -0.164 4.202 4.350 0.028 0.000 0.191 67 E C 2.099 178.701 176.600 0.002 0.000 0.987 67 E CA 1.034 57.435 56.400 0.003 0.000 0.799 67 E CB -0.475 29.226 29.700 0.003 0.000 0.752 67 E HN 0.580 nan 8.360 nan 0.000 0.449 68 N N 0.931 119.633 118.700 0.003 0.000 2.149 68 N HA -0.148 4.609 4.740 0.028 0.000 0.188 68 N C 2.103 177.614 175.510 0.002 0.000 1.019 68 N CA 0.822 53.874 53.050 0.003 0.000 0.857 68 N CB -0.396 38.093 38.487 0.004 0.000 0.997 68 N HN 0.196 nan 8.380 nan 0.000 0.426 69 L N 0.654 121.878 121.223 0.002 0.000 2.156 69 L HA -0.047 4.310 4.340 0.028 0.000 0.208 69 L C 2.104 178.974 176.870 -0.001 0.000 1.095 69 L CA 0.763 55.603 54.840 0.001 0.000 0.770 69 L CB -0.197 41.864 42.059 0.002 0.000 0.914 69 L HN -0.046 nan 8.230 nan 0.000 0.439 70 K N 0.350 120.750 120.400 -0.000 0.000 2.097 70 K HA -0.117 4.220 4.320 0.028 0.000 0.206 70 K C 2.325 178.924 176.600 -0.002 0.000 1.049 70 K CA 1.714 58.000 56.287 -0.001 0.000 0.933 70 K CB -0.710 31.790 32.500 0.001 0.000 0.717 70 K HN 0.418 nan 8.250 nan 0.000 0.442 71 S N 0.503 116.202 115.700 -0.002 0.000 2.474 71 S HA -0.028 4.458 4.470 0.028 0.000 0.235 71 S C 1.085 175.682 174.600 -0.004 0.000 0.997 71 S CA 0.174 58.372 58.200 -0.003 0.000 0.949 71 S CB -0.558 62.641 63.200 -0.002 0.000 0.766 71 S HN 0.170 nan 8.310 nan 0.000 0.517 72 I N 2.441 123.008 120.570 -0.005 0.000 2.436 72 I HA 0.277 4.464 4.170 0.028 0.000 0.289 72 I C 1.372 177.483 176.117 -0.009 0.000 1.083 72 I CA -0.243 61.053 61.300 -0.007 0.000 1.372 72 I CB 0.826 38.821 38.000 -0.008 0.000 1.408 72 I HN 0.248 nan 8.210 nan 0.000 0.516 73 G N 4.422 113.216 108.800 -0.010 0.000 3.233 73 G HA2 -0.057 3.920 3.960 0.028 0.000 0.227 73 G HA3 -0.057 3.920 3.960 0.028 0.000 0.227 73 G C 0.408 175.299 174.900 -0.015 0.000 1.175 73 G CA -0.216 44.877 45.100 -0.011 0.000 0.781 73 G HN 0.622 nan 8.290 nan 0.000 0.542 74 D N 1.473 121.862 120.400 -0.017 0.000 2.401 74 D HA -0.014 4.643 4.640 0.028 0.000 0.254 74 D C 1.710 177.993 176.300 -0.029 0.000 1.192 74 D CA -0.052 53.934 54.000 -0.022 0.000 0.885 74 D CB 0.940 41.726 40.800 -0.024 0.000 1.147 74 D HN 0.580 nan 8.370 nan 0.000 0.478 75 E N 3.346 123.529 120.200 -0.028 0.000 2.265 75 E HA -0.208 4.159 4.350 0.028 0.000 0.196 75 E C 1.128 177.697 176.600 -0.051 0.000 0.996 75 E CA 0.799 57.180 56.400 -0.032 0.000 0.832 75 E CB 0.010 29.694 29.700 -0.026 0.000 0.756 75 E HN 0.407 nan 8.360 nan 0.000 0.491 76 R N 0.202 120.667 120.500 -0.058 0.000 2.275 76 R HA 0.136 4.492 4.340 0.028 0.000 0.199 76 R C 0.351 176.574 176.300 -0.127 0.000 0.989 76 R CA -0.034 56.013 56.100 -0.088 0.000 1.016 76 R CB -0.024 30.234 30.300 -0.070 0.000 0.918 76 R HN 0.137 nan 8.270 nan 0.000 0.473 77 L N 1.644 122.811 121.223 -0.094 0.000 2.265 77 L HA 0.207 4.563 4.340 0.028 0.000 0.288 77 L C -0.660 176.157 176.870 -0.088 0.000 1.058 77 L CA 0.054 54.839 54.840 -0.092 0.000 0.809 77 L CB 1.082 43.111 42.059 -0.050 0.000 1.179 77 L HN -0.057 nan 8.230 nan 0.000 0.429 78 E N 4.038 124.171 120.200 -0.111 0.000 2.241 78 E HA 0.430 4.797 4.350 0.028 0.000 0.263 78 E C -1.619 175.012 176.600 0.051 0.000 0.882 78 E CA -0.780 55.599 56.400 -0.034 0.000 0.769 78 E CB 1.657 31.326 29.700 -0.051 0.000 1.185 78 E HN 0.485 nan 8.360 nan 0.000 0.415 79 V N 6.072 126.012 119.914 0.043 0.000 2.461 79 V HA 0.298 4.434 4.120 0.028 0.000 0.275 79 V C 0.277 176.397 176.094 0.042 0.000 1.047 79 V CA -0.249 62.075 62.300 0.040 0.000 0.955 79 V CB 0.886 32.718 31.823 0.015 0.000 0.988 79 V HN 0.655 nan 8.190 nan 0.000 0.471 80 I N 4.847 125.422 120.570 0.010 0.000 2.339 80 I HA 0.348 4.534 4.170 0.028 0.000 0.290 80 I C 0.027 176.078 176.117 -0.109 0.000 0.994 80 I CA -0.412 60.846 61.300 -0.070 0.000 1.191 80 I CB 1.356 39.239 38.000 -0.195 0.000 1.343 80 I HN 0.543 nan 8.210 nan 0.000 0.458 81 N N 6.995 125.653 118.700 -0.071 0.000 2.807 81 N HA 0.265 5.021 4.740 0.028 0.000 0.259 81 N C -0.547 174.922 175.510 -0.069 0.000 1.149 81 N CA 0.046 53.064 53.050 -0.054 0.000 1.042 81 N CB 0.472 38.947 38.487 -0.019 0.000 1.367 81 N HN 0.640 nan 8.380 nan 0.000 0.516 82 E N -0.458 119.670 120.200 -0.120 0.000 2.449 82 E HA 0.178 4.545 4.350 0.028 0.000 0.278 82 E C -1.582 174.988 176.600 -0.050 0.000 0.992 82 E CA -0.776 55.573 56.400 -0.086 0.000 0.807 82 E CB 1.747 31.363 29.700 -0.140 0.000 1.350 82 E HN 0.091 nan 8.360 nan 0.000 0.462 83 D N 0.654 121.068 120.400 0.023 0.000 2.336 83 D HA 0.230 4.887 4.640 0.028 0.000 0.249 83 D C 0.357 176.708 176.300 0.086 0.000 1.213 83 D CA 0.120 54.147 54.000 0.044 0.000 0.870 83 D CB 1.323 42.150 40.800 0.045 0.000 1.076 83 D HN 0.529 nan 8.370 nan 0.000 0.483 84 A N 3.019 125.897 122.820 0.096 0.000 2.125 84 A HA -0.122 4.214 4.320 0.028 0.000 0.219 84 A C 2.087 179.758 177.584 0.144 0.000 1.156 84 A CA 1.128 53.281 52.037 0.193 0.000 0.671 84 A CB -0.136 19.009 19.000 0.240 0.000 0.794 84 A HN 0.537 nan 8.150 nan 0.000 0.459 85 S N -0.526 115.222 115.700 0.080 0.000 2.453 85 S HA -0.007 4.480 4.470 0.028 0.000 0.231 85 S C 1.542 176.160 174.600 0.030 0.000 1.005 85 S CA 1.051 59.281 58.200 0.050 0.000 0.949 85 S CB 0.065 63.283 63.200 0.031 0.000 0.774 85 S HN 0.578 nan 8.310 nan 0.000 0.510 86 K N -0.268 120.144 120.400 0.021 0.000 2.440 86 K HA 0.265 4.602 4.320 0.028 0.000 0.207 86 K C -0.310 176.259 176.600 -0.052 0.000 1.112 86 K CA -0.266 56.012 56.287 -0.014 0.000 1.036 86 K CB 0.228 32.730 32.500 0.003 0.000 0.935 86 K HN 0.306 nan 8.250 nan 0.000 0.564 87 F N 5.821 125.640 119.950 -0.219 0.000 2.467 87 F HA 0.153 4.698 4.527 0.030 0.000 0.362 87 F C -2.038 173.491 175.800 -0.452 0.000 1.090 87 F CA -2.428 55.419 58.000 -0.255 0.000 1.202 87 F CB 0.754 39.663 39.000 -0.151 0.000 1.113 87 F HN -0.141 nan 8.300 nan 0.000 0.541 88 P HA 0.035 nan 4.420 nan 0.000 0.273 88 P C 0.301 177.204 177.300 -0.662 0.000 1.428 88 P CA 0.137 62.818 63.100 -0.698 0.000 0.995 88 P CB -0.032 31.353 31.700 -0.526 0.000 1.286 89 F N 1.093 120.963 119.950 -0.133 0.000 2.126 89 F HA -0.166 4.378 4.527 0.027 0.000 0.299 89 F C 2.403 178.176 175.800 -0.044 0.000 1.096 89 F CA 0.959 58.976 58.000 0.028 0.000 1.255 89 F CB -1.833 37.238 39.000 0.118 0.000 0.997 89 F HN 0.277 nan 8.300 nan 0.000 0.479 90 C N 0.324 119.692 119.300 0.112 0.000 2.430 90 C HA -0.130 4.346 4.460 0.028 0.000 0.288 90 C C 2.920 177.898 174.990 -0.021 0.000 1.448 90 C CA 1.088 60.135 59.018 0.049 0.000 1.784 90 C CB -1.951 25.808 27.740 0.032 0.000 1.776 90 C HN 0.602 nan 8.230 nan 0.000 0.547 91 S N 0.288 115.923 115.700 -0.108 0.000 2.481 91 S HA 0.040 4.527 4.470 0.028 0.000 0.231 91 S C 1.434 175.999 174.600 -0.058 0.000 0.996 91 S CA 1.011 59.136 58.200 -0.124 0.000 0.942 91 S CB -0.431 62.620 63.200 -0.248 0.000 0.768 91 S HN 0.680 nan 8.310 nan 0.000 0.520 92 L N 0.460 121.669 121.223 -0.023 0.000 2.354 92 L HA 0.426 4.783 4.340 0.028 0.000 0.212 92 L C 1.231 178.112 176.870 0.017 0.000 1.091 92 L CA 0.360 55.179 54.840 -0.034 0.000 0.828 92 L CB -0.019 41.953 42.059 -0.146 0.000 0.973 92 L HN 0.558 nan 8.230 nan 0.000 0.461 93 G N -1.299 107.528 108.800 0.045 0.000 2.519 93 G HA2 0.195 4.171 3.960 0.028 0.000 0.292 93 G HA3 0.195 4.171 3.960 0.028 0.000 0.292 93 G C -0.398 174.538 174.900 0.060 0.000 1.507 93 G CA -0.519 44.622 45.100 0.070 0.000 0.806 93 G HN -0.332 nan 8.290 nan 0.000 0.523 94 K N -0.355 120.076 120.400 0.053 0.000 2.361 94 K HA 0.128 4.464 4.320 0.028 0.000 0.196 94 K C 0.436 177.063 176.600 0.044 0.000 1.039 94 K CA 0.629 56.941 56.287 0.042 0.000 1.001 94 K CB 0.775 33.294 32.500 0.031 0.000 0.795 94 K HN 0.596 nan 8.250 nan 0.000 0.495 95 E N 0.837 121.068 120.200 0.051 0.000 2.302 95 E HA 0.281 4.648 4.350 0.028 0.000 0.263 95 E C -1.561 175.069 176.600 0.049 0.000 0.897 95 E CA -0.208 56.218 56.400 0.045 0.000 0.809 95 E CB 0.903 30.623 29.700 0.033 0.000 1.270 95 E HN -0.024 nan 8.360 nan 0.000 0.410 96 L N 3.745 124.993 121.223 0.041 0.000 2.438 96 L HA 0.509 4.866 4.340 0.028 0.000 0.270 96 L C -0.348 176.508 176.870 -0.023 0.000 0.972 96 L CA -0.886 53.969 54.840 0.024 0.000 0.831 96 L CB 2.134 44.212 42.059 0.031 0.000 1.273 96 L HN 0.213 nan 8.230 nan 0.000 0.405 97 K N 2.827 123.199 120.400 -0.047 0.000 2.248 97 K HA 0.552 4.889 4.320 0.028 0.000 0.281 97 K C -0.843 175.662 176.600 -0.158 0.000 1.054 97 K CA -0.551 55.676 56.287 -0.100 0.000 0.903 97 K CB 2.154 34.598 32.500 -0.093 0.000 1.077 97 K HN 0.246 nan 8.250 nan 0.000 0.474 98 V N 3.652 123.420 119.914 -0.244 0.000 2.483 98 V HA 0.461 4.597 4.120 0.028 0.000 0.295 98 V C -0.438 175.418 176.094 -0.397 0.000 1.035 98 V CA -0.801 61.307 62.300 -0.321 0.000 0.896 98 V CB 1.721 33.311 31.823 -0.389 0.000 0.986 98 V HN 0.535 nan 8.190 nan 0.000 0.447 99 V N 3.124 122.873 119.914 -0.274 0.000 3.012 99 V HA 1.039 5.175 4.120 0.028 0.000 0.307 99 V C -0.299 175.779 176.094 -0.028 0.000 1.166 99 V CA 0.473 62.619 62.300 -0.256 0.000 0.974 99 V CB 2.224 33.937 31.823 -0.184 0.000 1.040 99 V HN 1.215 nan 8.190 nan 0.000 0.428 100 G N 3.127 111.983 108.800 0.093 0.000 2.596 100 G HA2 0.253 4.230 3.960 0.028 0.000 0.296 100 G HA3 0.253 4.230 3.960 0.028 0.000 0.296 100 G C -1.606 173.412 174.900 0.196 0.000 1.513 100 G CA -0.536 44.677 45.100 0.190 0.000 0.851 100 G HN 1.005 nan 8.290 nan 0.000 0.548 101 N N 1.797 120.562 118.700 0.107 0.000 2.469 101 N HA 0.311 5.068 4.740 0.028 0.000 0.239 101 N C -0.139 175.413 175.510 0.070 0.000 1.053 101 N CA -0.530 52.568 53.050 0.081 0.000 0.937 101 N CB 0.355 38.872 38.487 0.049 0.000 1.163 101 N HN 0.329 nan 8.380 nan 0.000 0.509 102 L N 4.503 125.763 121.223 0.062 0.000 2.290 102 L HA 0.410 4.766 4.340 0.028 0.000 0.284 102 L C -1.993 174.890 176.870 0.021 0.000 1.078 102 L CA -1.948 52.898 54.840 0.009 0.000 0.815 102 L CB 0.910 42.915 42.059 -0.089 0.000 1.162 102 L HN 0.394 nan 8.230 nan 0.000 0.435 103 P HA -0.047 nan 4.420 nan 0.000 0.271 103 P C 0.153 177.489 177.300 0.061 0.000 1.216 103 P CA -0.177 62.952 63.100 0.048 0.000 0.776 103 P CB 0.463 32.183 31.700 0.033 0.000 0.881 104 Y N 4.170 124.457 120.300 -0.023 0.000 2.151 104 Y HA -0.312 4.250 4.550 0.020 0.000 0.284 104 Y C 1.845 177.727 175.900 -0.029 0.000 1.166 104 Y CA 2.452 60.536 58.100 -0.028 0.000 1.163 104 Y CB -0.678 37.771 38.460 -0.020 0.000 0.974 104 Y HN 0.390 nan 8.280 nan 0.000 0.511 105 N N 0.143 118.792 118.700 -0.085 0.000 2.381 105 N HA -0.119 4.638 4.740 0.028 0.000 0.182 105 N C 1.123 176.534 175.510 -0.165 0.000 1.025 105 N CA 1.861 54.809 53.050 -0.170 0.000 0.888 105 N CB -0.942 37.519 38.487 -0.043 0.000 0.965 105 N HN 0.396 nan 8.380 nan 0.000 0.438 106 V N -4.870 114.970 119.914 -0.123 0.000 3.432 106 V HA 0.587 4.724 4.120 0.028 0.000 0.298 106 V C 2.083 178.099 176.094 -0.129 0.000 1.464 106 V CA 0.124 62.364 62.300 -0.100 0.000 1.046 106 V CB -0.274 31.521 31.823 -0.047 0.000 0.887 106 V HN 0.235 nan 8.190 nan 0.000 0.441 107 A N 1.698 124.422 122.820 -0.161 0.000 1.892 107 A HA -0.182 4.155 4.320 0.028 0.000 0.218 107 A C 2.396 179.843 177.584 -0.229 0.000 1.188 107 A CA 2.813 54.734 52.037 -0.195 0.000 0.631 107 A CB -1.051 17.859 19.000 -0.148 0.000 0.822 107 A HN 0.579 nan 8.150 nan 0.000 0.447 108 S N -0.239 115.333 115.700 -0.214 0.000 2.368 108 S HA -0.089 4.398 4.470 0.028 0.000 0.225 108 S C 1.782 176.296 174.600 -0.144 0.000 1.030 108 S CA 1.328 59.406 58.200 -0.203 0.000 0.999 108 S CB -0.298 62.777 63.200 -0.209 0.000 0.844 108 S HN 0.398 nan 8.310 nan 0.000 0.459 109 L N 1.227 122.393 121.223 -0.095 0.000 2.093 109 L HA 0.046 4.402 4.340 0.028 0.000 0.208 109 L C 2.135 179.002 176.870 -0.005 0.000 1.085 109 L CA 1.438 56.267 54.840 -0.018 0.000 0.755 109 L CB -1.391 40.665 42.059 -0.005 0.000 0.904 109 L HN 0.338 nan 8.230 nan 0.000 0.435 110 I N -0.385 120.149 120.570 -0.060 0.000 2.226 110 I HA -0.317 3.869 4.170 0.028 0.000 0.245 110 I C 2.495 178.567 176.117 -0.074 0.000 1.100 110 I CA 1.241 62.517 61.300 -0.041 0.000 1.374 110 I CB -0.142 37.792 38.000 -0.110 0.000 1.057 110 I HN 0.138 nan 8.210 nan 0.000 0.413 111 I N 0.522 120.952 120.570 -0.233 0.000 2.179 111 I HA -0.302 3.885 4.170 0.028 0.000 0.242 111 I C 2.653 178.769 176.117 -0.002 0.000 1.088 111 I CA 1.460 62.641 61.300 -0.198 0.000 1.357 111 I CB -0.454 37.384 38.000 -0.270 0.000 1.051 111 I HN 0.304 nan 8.210 nan 0.000 0.409 112 E N 1.329 121.529 120.200 0.001 0.000 2.070 112 E HA -0.326 4.041 4.350 0.028 0.000 0.197 112 E C 1.945 178.623 176.600 0.130 0.000 1.004 112 E CA 1.964 58.416 56.400 0.086 0.000 0.805 112 E CB -0.114 29.640 29.700 0.089 0.000 0.744 112 E HN 0.355 nan 8.360 nan 0.000 0.451 113 N N -0.397 118.425 118.700 0.203 0.000 2.166 113 N HA -0.116 4.640 4.740 0.028 0.000 0.186 113 N C 1.622 177.301 175.510 0.281 0.000 1.019 113 N CA 1.981 55.198 53.050 0.278 0.000 0.856 113 N CB -0.347 38.206 38.487 0.110 0.000 0.993 113 N HN 0.106 nan 8.380 nan 0.000 0.426 114 T N -0.415 114.368 114.554 0.381 0.000 2.720 114 T HA -0.097 4.269 4.350 0.028 0.000 0.268 114 T C 1.938 176.825 174.700 0.311 0.000 1.037 114 T CA 1.371 63.778 62.100 0.511 0.000 1.144 114 T CB -0.409 68.725 68.868 0.443 0.000 0.864 114 T HN 0.026 nan 8.240 nan 0.000 0.444 115 V N 0.281 120.309 119.914 0.189 0.000 2.343 115 V HA -0.174 3.963 4.120 0.028 0.000 0.247 115 V C 2.135 178.197 176.094 -0.053 0.000 1.051 115 V CA 1.488 63.825 62.300 0.062 0.000 1.036 115 V CB -0.896 30.871 31.823 -0.094 0.000 0.654 115 V HN 0.449 nan 8.190 nan 0.000 0.451 116 Y N 0.732 121.122 120.300 0.149 0.000 2.241 116 Y HA -0.163 4.403 4.550 0.027 0.000 0.286 116 Y C 2.143 178.045 175.900 0.004 0.000 1.166 116 Y CA 1.256 59.408 58.100 0.086 0.000 1.203 116 Y CB -0.547 37.977 38.460 0.106 0.000 0.977 116 Y HN 0.344 nan 8.280 nan 0.000 0.529 117 N N 0.669 119.498 118.700 0.215 0.000 2.295 117 N HA 0.003 4.760 4.740 0.028 0.000 0.221 117 N C 1.321 176.928 175.510 0.161 0.000 1.129 117 N CA 0.170 53.330 53.050 0.184 0.000 0.836 117 N CB 0.234 38.901 38.487 0.300 0.000 1.040 117 N HN 0.487 nan 8.380 nan 0.000 0.494 118 K N 0.347 120.788 120.400 0.068 0.000 2.160 118 K HA -0.115 4.222 4.320 0.028 0.000 0.206 118 K C 0.955 177.558 176.600 0.005 0.000 1.047 118 K CA 1.397 57.713 56.287 0.050 0.000 0.930 118 K CB -0.036 32.333 32.500 -0.219 0.000 0.720 118 K HN -0.128 nan 8.250 nan 0.000 0.450 119 D N -0.011 120.375 120.400 -0.022 0.000 2.265 119 D HA -0.105 4.552 4.640 0.028 0.000 0.208 119 D C 0.510 176.825 176.300 0.024 0.000 0.977 119 D CA 1.011 55.004 54.000 -0.012 0.000 0.871 119 D CB -0.067 40.723 40.800 -0.016 0.000 0.925 119 D HN 0.413 nan 8.370 nan 0.000 0.485 120 C N 0.017 119.355 119.300 0.063 0.000 3.386 120 C HA 0.286 4.762 4.460 0.028 0.000 0.279 120 C C 0.336 175.381 174.990 0.092 0.000 1.508 120 C CA -0.494 58.567 59.018 0.071 0.000 1.801 120 C CB 0.419 28.204 27.740 0.076 0.000 2.798 120 C HN -0.119 nan 8.230 nan 0.000 0.605 121 V N 3.272 123.261 119.914 0.126 0.000 2.305 121 V HA 0.248 4.384 4.120 0.028 0.000 0.275 121 V C -1.409 174.804 176.094 0.198 0.000 1.020 121 V CA -0.742 61.642 62.300 0.140 0.000 0.811 121 V CB 1.471 33.393 31.823 0.165 0.000 1.031 121 V HN 0.160 nan 8.190 nan 0.000 0.439 122 P HA 0.039 nan 4.420 nan 0.000 0.222 122 P C -0.040 177.357 177.300 0.163 0.000 1.153 122 P CA 0.569 63.742 63.100 0.121 0.000 0.798 122 P CB 0.905 32.637 31.700 0.054 0.000 0.796 123 L N -1.121 120.152 121.223 0.083 0.000 2.513 123 L HA 0.732 5.089 4.340 0.028 0.000 0.261 123 L C -1.986 174.790 176.870 -0.156 0.000 0.945 123 L CA -1.145 53.688 54.840 -0.012 0.000 0.848 123 L CB 1.973 44.011 42.059 -0.036 0.000 1.334 123 L HN -0.098 nan 8.230 nan 0.000 0.407 124 A N 3.922 126.569 122.820 -0.289 0.000 2.486 124 A HA 0.874 5.211 4.320 0.028 0.000 0.300 124 A C -1.804 175.404 177.584 -0.626 0.000 1.048 124 A CA -0.557 51.149 52.037 -0.553 0.000 0.696 124 A CB 2.068 20.652 19.000 -0.694 0.000 1.278 124 A HN 0.597 nan 8.150 nan 0.000 0.405 125 V N 2.291 121.759 119.914 -0.743 0.000 2.483 125 V HA 0.644 4.781 4.120 0.028 0.000 0.297 125 V C -1.390 174.352 176.094 -0.588 0.000 1.027 125 V CA -0.240 61.751 62.300 -0.514 0.000 0.855 125 V CB 0.913 32.563 31.823 -0.288 0.000 0.995 125 V HN 0.703 nan 8.190 nan 0.000 0.424 126 F N 3.885 123.779 119.950 -0.092 0.000 2.551 126 F HA 0.698 5.233 4.527 0.014 0.000 0.316 126 F C 0.023 175.779 175.800 -0.074 0.000 1.089 126 F CA -1.035 56.919 58.000 -0.075 0.000 0.915 126 F CB 2.117 41.076 39.000 -0.069 0.000 1.186 126 F HN 0.436 nan 8.300 nan 0.000 0.456 127 M N 4.840 124.536 119.600 0.160 0.000 2.144 127 M HA 0.683 5.180 4.480 0.028 0.000 0.356 127 M C -1.113 175.231 176.300 0.073 0.000 1.217 127 M CA -0.347 54.996 55.300 0.071 0.000 1.087 127 M CB 0.552 33.179 32.600 0.045 0.000 1.609 127 M HN 0.430 nan 8.290 nan 0.000 0.467 128 V N 1.854 121.796 119.914 0.046 0.000 3.182 128 V HA 0.585 4.721 4.120 0.028 0.000 0.308 128 V C -0.659 175.467 176.094 0.053 0.000 1.240 128 V CA -1.198 61.129 62.300 0.045 0.000 1.063 128 V CB 1.651 33.490 31.823 0.027 0.000 1.076 128 V HN 0.805 nan 8.190 nan 0.000 0.446 129 Q N 0.631 120.483 119.800 0.087 0.000 2.395 129 Q HA 0.125 4.482 4.340 0.028 0.000 0.271 129 Q C 0.923 176.960 176.000 0.061 0.000 1.026 129 Q CA 0.234 56.075 55.803 0.063 0.000 0.900 129 Q CB 1.111 29.886 28.738 0.061 0.000 1.266 129 Q HN 0.826 nan 8.270 nan 0.000 0.430 130 K N 2.038 122.466 120.400 0.047 0.000 2.044 130 K HA -0.272 4.064 4.320 0.028 0.000 0.210 130 K C 1.229 177.875 176.600 0.076 0.000 1.049 130 K CA 2.042 58.375 56.287 0.077 0.000 0.927 130 K CB 0.205 32.742 32.500 0.061 0.000 0.713 130 K HN 0.481 nan 8.250 nan 0.000 0.443 131 E N 0.121 120.352 120.200 0.052 0.000 2.110 131 E HA -0.138 4.228 4.350 0.028 0.000 0.193 131 E C 1.915 178.547 176.600 0.054 0.000 0.988 131 E CA 1.163 57.592 56.400 0.048 0.000 0.804 131 E CB -0.095 29.630 29.700 0.042 0.000 0.745 131 E HN 0.110 nan 8.360 nan 0.000 0.458 132 V N 0.879 120.836 119.914 0.071 0.000 2.307 132 V HA -0.262 3.874 4.120 0.028 0.000 0.245 132 V C 2.214 178.325 176.094 0.027 0.000 1.045 132 V CA 1.762 64.085 62.300 0.038 0.000 1.024 132 V CB -0.872 30.979 31.823 0.047 0.000 0.651 132 V HN 0.355 nan 8.190 nan 0.000 0.449 133 A N -0.136 122.722 122.820 0.064 0.000 1.883 133 A HA -0.279 4.058 4.320 0.028 0.000 0.217 133 A C 2.156 179.802 177.584 0.104 0.000 1.186 133 A CA 2.100 54.196 52.037 0.099 0.000 0.624 133 A CB -0.531 18.565 19.000 0.161 0.000 0.822 133 A HN 0.644 nan 8.150 nan 0.000 0.444 134 E N -0.158 120.095 120.200 0.089 0.000 2.077 134 E HA -0.209 4.158 4.350 0.028 0.000 0.193 134 E C 2.105 178.720 176.600 0.024 0.000 0.989 134 E CA 1.457 57.889 56.400 0.052 0.000 0.800 134 E CB -0.183 29.537 29.700 0.034 0.000 0.746 134 E HN 0.602 nan 8.360 nan 0.000 0.452 135 K N 0.664 121.067 120.400 0.006 0.000 2.026 135 K HA -0.114 4.222 4.320 0.028 0.000 0.208 135 K C 2.261 178.832 176.600 -0.048 0.000 1.048 135 K CA 1.024 57.292 56.287 -0.031 0.000 0.929 135 K CB -0.197 32.265 32.500 -0.063 0.000 0.713 135 K HN 0.111 nan 8.250 nan 0.000 0.439 136 L N 1.112 122.311 121.223 -0.041 0.000 2.131 136 L HA -0.216 4.140 4.340 0.028 0.000 0.210 136 L C 2.313 179.186 176.870 0.005 0.000 1.092 136 L CA 1.268 56.085 54.840 -0.039 0.000 0.759 136 L CB -0.393 41.653 42.059 -0.021 0.000 0.903 136 L HN 0.267 nan 8.230 nan 0.000 0.435 137 Q N -0.182 119.638 119.800 0.033 0.000 2.436 137 Q HA -0.015 4.342 4.340 0.028 0.000 0.209 137 Q C 1.372 177.392 176.000 0.034 0.000 0.965 137 Q CA 0.642 56.475 55.803 0.049 0.000 0.910 137 Q CB 0.156 28.933 28.738 0.065 0.000 0.980 137 Q HN 0.645 nan 8.270 nan 0.000 0.491 138 G N 1.048 109.858 108.800 0.018 0.000 2.137 138 G HA2 -0.299 3.678 3.960 0.028 0.000 0.237 138 G HA3 -0.299 3.678 3.960 0.028 0.000 0.237 138 G C 0.620 175.538 174.900 0.030 0.000 1.002 138 G CA 0.562 45.677 45.100 0.026 0.000 0.702 138 G HN 0.290 nan 8.290 nan 0.000 0.515 139 K N -0.576 119.836 120.400 0.020 0.000 2.211 139 K HA 0.173 4.510 4.320 0.028 0.000 0.201 139 K C 1.038 177.647 176.600 0.015 0.000 1.052 139 K CA 1.037 57.332 56.287 0.013 0.000 0.973 139 K CB 0.353 32.852 32.500 -0.001 0.000 0.766 139 K HN 0.350 nan 8.250 nan 0.000 0.466 140 K N 0.526 120.936 120.400 0.017 0.000 2.542 140 K HA 0.038 4.374 4.320 0.028 0.000 0.259 140 K C -1.514 175.099 176.600 0.021 0.000 0.932 140 K CA -0.397 55.901 56.287 0.018 0.000 0.820 140 K CB 1.573 34.080 32.500 0.011 0.000 1.345 140 K HN -0.065 nan 8.250 nan 0.000 0.432 141 D N 1.768 122.187 120.400 0.031 0.000 2.702 141 D HA -0.143 4.514 4.640 0.028 0.000 0.233 141 D C -0.779 175.534 176.300 0.022 0.000 1.164 141 D CA 1.321 55.342 54.000 0.035 0.000 0.638 141 D CB -1.146 39.666 40.800 0.021 0.000 1.041 141 D HN 0.589 nan 8.370 nan 0.000 0.422 142 T N 0.497 115.080 114.554 0.049 0.000 2.871 142 T HA 0.365 4.731 4.350 0.028 0.000 0.296 142 T C 1.082 175.763 174.700 -0.032 0.000 0.998 142 T CA 0.547 62.660 62.100 0.021 0.000 1.162 142 T CB 1.372 70.310 68.868 0.117 0.000 0.947 142 T HN 0.344 nan 8.240 nan 0.000 0.536 143 G N 1.864 110.461 108.800 -0.339 0.000 3.016 143 G HA2 0.481 4.457 3.960 0.028 0.000 0.270 143 G HA3 0.481 4.457 3.960 0.028 0.000 0.270 143 G C 0.948 175.034 174.900 -1.357 0.000 1.352 143 G CA -0.793 43.860 45.100 -0.744 0.000 1.060 143 G HN 0.859 nan 8.290 nan 0.000 0.538 144 W N -0.277 120.167 121.300 -1.428 0.000 2.363 144 W HA -0.074 4.604 4.660 0.031 0.000 0.296 144 W C 1.439 177.640 176.519 -0.530 0.000 1.212 144 W CA 0.879 57.576 57.345 -1.081 0.000 1.260 144 W CB -0.783 28.324 29.460 -0.589 0.000 1.131 144 W HN 0.320 nan 8.180 nan 0.000 0.530 145 L N 2.364 122.613 121.223 -1.623 0.000 2.093 145 L HA -0.147 4.210 4.340 0.028 0.000 0.208 145 L C 3.011 179.558 176.870 -0.538 0.000 1.085 145 L CA 2.642 56.648 54.840 -1.389 0.000 0.755 145 L CB -1.218 40.022 42.059 -1.365 0.000 0.904 145 L HN 0.086 nan 8.230 nan 0.000 0.435 146 S N -1.356 114.063 115.700 -0.469 0.000 2.359 146 S HA -0.162 4.324 4.470 0.028 0.000 0.224 146 S C 1.937 176.450 174.600 -0.146 0.000 1.035 146 S CA 1.712 59.769 58.200 -0.239 0.000 1.018 146 S CB -0.393 62.684 63.200 -0.204 0.000 0.876 146 S HN 0.314 nan 8.310 nan 0.000 0.448 147 V N 1.112 120.897 119.914 -0.216 0.000 2.453 147 V HA -0.030 4.107 4.120 0.028 0.000 0.247 147 V C 2.007 178.125 176.094 0.041 0.000 1.048 147 V CA 1.770 63.965 62.300 -0.176 0.000 1.049 147 V CB -0.914 30.598 31.823 -0.519 0.000 0.672 147 V HN 0.576 nan 8.190 nan 0.000 0.457 148 F N 0.983 120.885 119.950 -0.081 0.000 2.069 148 F HA -0.196 4.347 4.527 0.025 0.000 0.298 148 F C 2.260 178.233 175.800 0.289 0.000 1.113 148 F CA 1.904 59.998 58.000 0.156 0.000 1.214 148 F CB -0.470 38.591 39.000 0.101 0.000 0.978 148 F HN -0.038 nan 8.300 nan 0.000 0.474 149 V N 0.740 120.762 119.914 0.181 0.000 2.255 149 V HA -0.319 3.818 4.120 0.028 0.000 0.247 149 V C 2.433 178.668 176.094 0.234 0.000 1.051 149 V CA 2.399 64.819 62.300 0.200 0.000 1.018 149 V CB -0.715 31.174 31.823 0.109 0.000 0.641 149 V HN 0.262 nan 8.190 nan 0.000 0.445 150 R N -0.434 120.147 120.500 0.135 0.000 2.280 150 R HA -0.069 4.287 4.340 0.028 0.000 0.207 150 R C 2.226 178.582 176.300 0.094 0.000 1.043 150 R CA 1.297 57.472 56.100 0.126 0.000 1.006 150 R CB -0.460 29.896 30.300 0.093 0.000 0.885 150 R HN 0.519 nan 8.270 nan 0.000 0.467 151 T N 0.133 114.687 114.554 0.000 0.000 2.915 151 T HA -0.080 4.286 4.350 0.028 0.000 0.269 151 T C 0.868 175.134 174.700 -0.722 0.000 1.071 151 T CA 1.242 63.162 62.100 -0.300 0.000 1.132 151 T CB -0.033 68.514 68.868 -0.534 0.000 0.878 151 T HN 0.179 nan 8.240 nan 0.000 0.479 152 F N -1.717 118.197 119.950 -0.059 0.000 2.740 152 F HA 0.407 4.950 4.527 0.026 0.000 0.304 152 F C 0.096 175.579 175.800 -0.529 0.000 1.098 152 F CA -0.914 56.902 58.000 -0.306 0.000 1.258 152 F CB 0.420 39.185 39.000 -0.391 0.000 1.061 152 F HN 0.032 nan 8.300 nan 0.000 0.598 153 Y N 0.259 120.641 120.300 0.136 0.000 2.536 153 Y HA 0.414 4.984 4.550 0.033 0.000 0.347 153 Y C -0.374 175.567 175.900 0.068 0.000 1.000 153 Y CA -1.869 56.287 58.100 0.093 0.000 1.051 153 Y CB 0.899 39.415 38.460 0.093 0.000 1.259 153 Y HN -0.253 nan 8.280 nan 0.000 0.468 154 D N 1.565 122.096 120.400 0.219 0.000 2.308 154 D HA 0.274 4.931 4.640 0.028 0.000 0.251 154 D C -0.754 175.642 176.300 0.160 0.000 1.127 154 D CA -0.048 54.045 54.000 0.155 0.000 0.876 154 D CB 1.753 42.618 40.800 0.109 0.000 1.176 154 D HN 0.140 nan 8.370 nan 0.000 0.446 155 V N 4.277 124.267 119.914 0.127 0.000 2.334 155 V HA 0.167 4.303 4.120 0.028 0.000 0.267 155 V C 0.226 176.379 176.094 0.099 0.000 1.040 155 V CA -0.754 61.608 62.300 0.104 0.000 0.866 155 V CB 0.451 32.331 31.823 0.094 0.000 1.019 155 V HN 0.352 nan 8.190 nan 0.000 0.468 156 N N 3.411 122.161 118.700 0.084 0.000 2.419 156 N HA 0.279 5.036 4.740 0.028 0.000 0.277 156 N C -0.815 174.760 175.510 0.109 0.000 1.006 156 N CA -0.453 52.652 53.050 0.092 0.000 0.923 156 N CB 2.021 40.545 38.487 0.061 0.000 1.140 156 N HN 0.658 nan 8.380 nan 0.000 0.488 157 Y N 2.057 122.368 120.300 0.019 0.000 2.393 157 Y HA 0.075 4.646 4.550 0.035 0.000 0.338 157 Y C 1.019 176.926 175.900 0.011 0.000 1.029 157 Y CA 0.140 58.250 58.100 0.016 0.000 1.239 157 Y CB 0.655 39.125 38.460 0.017 0.000 1.170 157 Y HN 0.297 nan 8.280 nan 0.000 0.515 158 V N 5.841 125.605 119.914 -0.251 0.000 2.690 158 V HA 0.155 4.292 4.120 0.028 0.000 0.240 158 V C 0.120 176.127 176.094 -0.146 0.000 1.078 158 V CA 0.530 62.748 62.300 -0.137 0.000 1.102 158 V CB 0.081 31.823 31.823 -0.134 0.000 0.800 158 V HN 0.786 nan 8.190 nan 0.000 0.479 159 M N -0.889 118.504 119.600 -0.346 0.000 2.413 159 M HA 0.380 4.877 4.480 0.028 0.000 0.287 159 M C -1.301 174.871 176.300 -0.212 0.000 1.186 159 M CA -0.102 55.096 55.300 -0.170 0.000 0.927 159 M CB 2.641 35.182 32.600 -0.098 0.000 1.715 159 M HN 0.026 nan 8.290 nan 0.000 0.478 160 T N 2.713 117.301 114.554 0.057 0.000 2.767 160 T HA 0.548 4.915 4.350 0.028 0.000 0.288 160 T C -0.845 173.888 174.700 0.055 0.000 0.963 160 T CA -0.397 61.784 62.100 0.136 0.000 1.019 160 T CB 0.700 69.694 68.868 0.211 0.000 0.923 160 T HN 0.400 nan 8.240 nan 0.000 0.468 161 V N 7.098 127.034 119.914 0.038 0.000 2.289 161 V HA 0.298 4.434 4.120 0.028 0.000 0.272 161 V C -2.310 173.802 176.094 0.031 0.000 1.026 161 V CA -2.049 60.266 62.300 0.025 0.000 0.807 161 V CB 0.698 32.525 31.823 0.007 0.000 1.044 161 V HN 0.662 nan 8.190 nan 0.000 0.443 162 P HA 0.220 nan 4.420 nan 0.000 0.272 162 P C -2.500 174.812 177.300 0.021 0.000 1.230 162 P CA -1.309 61.808 63.100 0.028 0.000 0.788 162 P CB -0.197 31.523 31.700 0.032 0.000 0.949 163 P HA 0.067 nan 4.420 nan 0.000 0.265 163 P C -0.209 177.099 177.300 0.013 0.000 1.193 163 P CA 0.399 63.498 63.100 -0.001 0.000 0.765 163 P CB 0.593 32.276 31.700 -0.027 0.000 0.823 164 R N 1.792 122.309 120.500 0.028 0.000 2.615 164 R HA 0.162 4.518 4.340 0.028 0.000 0.270 164 R C 1.220 177.548 176.300 0.046 0.000 1.081 164 R CA -0.473 55.669 56.100 0.070 0.000 1.154 164 R CB 0.022 30.383 30.300 0.102 0.000 1.063 164 R HN 0.403 nan 8.270 nan 0.000 0.519 165 F N 1.029 120.926 119.950 -0.089 0.000 2.134 165 F HA -0.106 4.434 4.527 0.022 0.000 0.299 165 F C 0.781 176.377 175.800 -0.340 0.000 1.097 165 F CA 1.412 59.245 58.000 -0.278 0.000 1.264 165 F CB 0.176 38.890 39.000 -0.475 0.000 1.001 165 F HN 0.359 nan 8.300 nan 0.000 0.479 166 F N 0.938 120.964 119.950 0.126 0.000 2.974 166 F HA 0.251 4.787 4.527 0.015 0.000 0.292 166 F C -0.067 175.726 175.800 -0.012 0.000 1.209 166 F CA -0.645 57.386 58.000 0.052 0.000 1.366 166 F CB -0.272 38.810 39.000 0.137 0.000 1.033 166 F HN -0.218 nan 8.300 nan 0.000 0.516 167 V N -1.620 118.317 119.914 0.037 0.000 2.555 167 V HA 0.711 4.848 4.120 0.028 0.000 0.302 167 V C -2.642 173.433 176.094 -0.031 0.000 1.038 167 V CA -2.853 59.460 62.300 0.022 0.000 0.887 167 V CB 1.523 33.357 31.823 0.018 0.000 0.991 167 V HN -0.093 nan 8.190 nan 0.000 0.434 168 P HA 0.404 nan 4.420 nan 0.000 0.272 168 P C -2.677 174.599 177.300 -0.040 0.000 1.223 168 P CA -1.072 62.011 63.100 -0.028 0.000 0.784 168 P CB -0.247 31.448 31.700 -0.008 0.000 0.923 169 P HA 0.112 nan 4.420 nan 0.000 0.268 169 P C -2.124 175.154 177.300 -0.036 0.000 1.208 169 P CA -0.669 62.402 63.100 -0.050 0.000 0.777 169 P CB -1.015 30.655 31.700 -0.050 0.000 0.875 170 P HA 0.211 nan 4.420 nan 0.000 0.285 170 P C -0.747 176.519 177.300 -0.056 0.000 1.259 170 P CA -0.331 62.738 63.100 -0.050 0.000 0.794 170 P CB 0.650 32.317 31.700 -0.054 0.000 0.940 171 K N 1.885 122.249 120.400 -0.061 0.000 2.339 171 K HA 0.345 4.682 4.320 0.028 0.000 0.286 171 K C -0.269 176.295 176.600 -0.061 0.000 1.050 171 K CA -0.522 55.729 56.287 -0.060 0.000 0.956 171 K CB 0.891 33.352 32.500 -0.066 0.000 0.990 171 K HN 0.250 nan 8.250 nan 0.000 0.475 172 V N 3.692 123.573 119.914 -0.055 0.000 2.588 172 V HA 0.184 4.321 4.120 0.028 0.000 0.304 172 V C -0.265 175.806 176.094 -0.038 0.000 1.042 172 V CA -0.920 61.342 62.300 -0.065 0.000 0.877 172 V CB 1.993 33.767 31.823 -0.081 0.000 0.996 172 V HN 0.645 nan 8.190 nan 0.000 0.425 173 Q N 2.203 121.983 119.800 -0.033 0.000 2.267 173 Q HA 0.584 4.940 4.340 0.028 0.000 0.255 173 Q C -0.407 175.596 176.000 0.005 0.000 0.923 173 Q CA -0.046 55.754 55.803 -0.005 0.000 0.925 173 Q CB 1.527 30.267 28.738 0.005 0.000 1.195 173 Q HN 0.777 nan 8.270 nan 0.000 0.417 174 S N 0.605 116.316 115.700 0.018 0.000 2.677 174 S HA 0.911 5.397 4.470 0.028 0.000 0.304 174 S C -1.139 173.476 174.600 0.024 0.000 1.108 174 S CA -0.798 57.414 58.200 0.021 0.000 0.944 174 S CB 1.832 65.039 63.200 0.013 0.000 1.127 174 S HN 0.695 nan 8.310 nan 0.000 0.511 175 A N 0.688 123.505 122.820 -0.005 0.000 2.539 175 A HA 0.761 5.098 4.320 0.028 0.000 0.296 175 A C -1.406 176.088 177.584 -0.149 0.000 1.073 175 A CA -0.590 51.383 52.037 -0.108 0.000 0.700 175 A CB 1.122 20.057 19.000 -0.107 0.000 1.296 175 A HN 0.555 nan 8.150 nan 0.000 0.405 176 V N 2.568 122.328 119.914 -0.257 0.000 2.407 176 V HA 0.519 4.656 4.120 0.028 0.000 0.278 176 V C -0.014 175.911 176.094 -0.281 0.000 1.037 176 V CA -0.117 62.065 62.300 -0.197 0.000 0.900 176 V CB 0.769 32.499 31.823 -0.155 0.000 0.983 176 V HN 0.763 nan 8.190 nan 0.000 0.459 177 I N 1.810 122.297 120.570 -0.138 0.000 2.740 177 I HA 0.746 4.933 4.170 0.028 0.000 0.303 177 I C -0.671 175.400 176.117 -0.077 0.000 1.044 177 I CA -0.987 60.257 61.300 -0.093 0.000 1.064 177 I CB 2.092 40.091 38.000 -0.002 0.000 1.249 177 I HN 0.524 nan 8.210 nan 0.000 0.433 178 K N 5.650 126.012 120.400 -0.063 0.000 2.413 178 K HA 0.590 4.926 4.320 0.028 0.000 0.257 178 K C -1.678 174.890 176.600 -0.052 0.000 0.946 178 K CA -0.631 55.601 56.287 -0.092 0.000 0.823 178 K CB 1.687 34.145 32.500 -0.070 0.000 1.109 178 K HN 0.744 nan 8.250 nan 0.000 0.427 179 L N 4.763 125.916 121.223 -0.117 0.000 2.264 179 L HA 0.433 4.790 4.340 0.028 0.000 0.289 179 L C -0.656 176.249 176.870 0.058 0.000 1.044 179 L CA -1.164 53.626 54.840 -0.084 0.000 0.807 179 L CB 1.512 43.315 42.059 -0.428 0.000 1.192 179 L HN 0.329 nan 8.230 nan 0.000 0.425 180 V N 3.187 123.240 119.914 0.232 0.000 2.409 180 V HA 0.208 4.345 4.120 0.028 0.000 0.291 180 V C 0.242 176.516 176.094 0.301 0.000 1.020 180 V CA -0.999 61.435 62.300 0.224 0.000 0.848 180 V CB 1.665 33.552 31.823 0.107 0.000 0.990 180 V HN 0.612 nan 8.190 nan 0.000 0.430 181 K N 4.415 124.960 120.400 0.241 0.000 2.504 181 K HA -0.017 4.320 4.320 0.028 0.000 0.278 181 K C -0.123 176.442 176.600 -0.059 0.000 1.025 181 K CA 1.016 57.267 56.287 -0.061 0.000 1.093 181 K CB -0.162 32.310 32.500 -0.045 0.000 0.873 181 K HN 0.775 nan 8.250 nan 0.000 0.483 182 N N 3.173 121.796 118.700 -0.130 0.000 3.153 182 N HA 0.015 4.772 4.740 0.028 0.000 0.208 182 N C -1.935 173.515 175.510 -0.100 0.000 1.462 182 N CA -0.369 52.641 53.050 -0.066 0.000 0.754 182 N CB 0.482 38.967 38.487 -0.003 0.000 1.558 182 N HN 0.725 nan 8.380 nan 0.000 0.605 183 E N 1.844 121.976 120.200 -0.112 0.000 2.257 183 E HA 0.123 4.489 4.350 0.028 0.000 0.278 183 E C 0.210 176.702 176.600 -0.180 0.000 1.049 183 E CA 0.158 56.480 56.400 -0.130 0.000 0.876 183 E CB 0.668 30.333 29.700 -0.058 0.000 1.035 183 E HN 0.415 nan 8.360 nan 0.000 0.419 184 K N 3.741 123.971 120.400 -0.283 0.000 2.361 184 K HA 0.133 4.470 4.320 0.028 0.000 0.194 184 K C -0.439 175.808 176.600 -0.589 0.000 1.032 184 K CA 0.035 56.131 56.287 -0.319 0.000 1.048 184 K CB 0.602 33.023 32.500 -0.131 0.000 0.842 184 K HN 0.382 nan 8.250 nan 0.000 0.526 185 F N 1.513 120.991 119.950 -0.786 0.000 2.622 185 F HA 0.222 4.765 4.527 0.027 0.000 0.318 185 F C -2.796 172.769 175.800 -0.393 0.000 1.135 185 F CA -2.243 55.342 58.000 -0.691 0.000 1.015 185 F CB 1.966 40.349 39.000 -1.027 0.000 1.275 185 F HN -0.207 nan 8.300 nan 0.000 0.457 186 P HA 0.142 nan 4.420 nan 0.000 0.220 186 P C -0.483 176.704 177.300 -0.188 0.000 1.806 186 P CA 0.104 62.987 63.100 -0.361 0.000 0.976 186 P CB 0.210 31.678 31.700 -0.386 0.000 1.952 187 V N 2.798 122.777 119.914 0.109 0.000 2.557 187 V HA -0.105 4.032 4.120 0.028 0.000 0.301 187 V C 1.837 178.055 176.094 0.207 0.000 1.026 187 V CA 0.787 63.258 62.300 0.286 0.000 1.137 187 V CB 0.015 31.978 31.823 0.233 0.000 0.917 187 V HN 0.338 nan 8.190 nan 0.000 0.484 188 K N 2.298 122.828 120.400 0.217 0.000 2.116 188 K HA 0.010 4.347 4.320 0.028 0.000 0.203 188 K C 0.523 177.223 176.600 0.166 0.000 1.052 188 K CA 0.828 57.199 56.287 0.141 0.000 0.952 188 K CB 0.196 32.761 32.500 0.109 0.000 0.729 188 K HN 0.693 nan 8.250 nan 0.000 0.446 189 D N 0.073 120.623 120.400 0.251 0.000 2.421 189 D HA 0.095 4.752 4.640 0.028 0.000 0.254 189 D C 0.280 176.799 176.300 0.364 0.000 1.238 189 D CA -0.324 53.828 54.000 0.253 0.000 0.919 189 D CB 1.375 42.311 40.800 0.226 0.000 1.152 189 D HN -0.201 nan 8.370 nan 0.000 0.552 190 L N 3.557 124.999 121.223 0.365 0.000 2.141 190 L HA -0.015 4.342 4.340 0.028 0.000 0.209 190 L C 2.313 179.556 176.870 0.622 0.000 1.094 190 L CA 1.321 56.495 54.840 0.556 0.000 0.763 190 L CB -0.235 42.132 42.059 0.513 0.000 0.908 190 L HN 0.379 nan 8.230 nan 0.000 0.437 191 K N -0.795 119.863 120.400 0.431 0.000 2.097 191 K HA -0.173 4.164 4.320 0.028 0.000 0.205 191 K C 1.874 178.626 176.600 0.254 0.000 1.050 191 K CA 1.489 57.957 56.287 0.303 0.000 0.938 191 K CB -0.265 32.318 32.500 0.139 0.000 0.718 191 K HN 0.258 nan 8.250 nan 0.000 0.442 192 N N 0.357 119.237 118.700 0.300 0.000 2.188 192 N HA -0.195 4.561 4.740 0.028 0.000 0.184 192 N C 1.756 177.524 175.510 0.430 0.000 1.018 192 N CA 0.857 54.103 53.050 0.327 0.000 0.858 192 N CB -0.122 38.575 38.487 0.349 0.000 0.989 192 N HN 0.147 nan 8.380 nan 0.000 0.426 193 Y N 1.569 122.057 120.300 0.313 0.000 2.181 193 Y HA -0.124 4.442 4.550 0.027 0.000 0.288 193 Y C 2.260 178.327 175.900 0.279 0.000 1.146 193 Y CA 1.657 59.859 58.100 0.170 0.000 1.164 193 Y CB -0.455 38.109 38.460 0.173 0.000 0.982 193 Y HN 0.033 nan 8.280 nan 0.000 0.515 194 K N 0.542 121.045 120.400 0.172 0.000 2.032 194 K HA -0.260 4.077 4.320 0.028 0.000 0.209 194 K C 2.369 178.818 176.600 -0.252 0.000 1.048 194 K CA 1.936 58.080 56.287 -0.239 0.000 0.927 194 K CB -0.310 31.959 32.500 -0.385 0.000 0.712 194 K HN 0.242 nan 8.250 nan 0.000 0.441 195 K N -0.086 120.273 120.400 -0.068 0.000 2.044 195 K HA -0.227 4.109 4.320 0.028 0.000 0.210 195 K C 2.082 178.704 176.600 0.037 0.000 1.049 195 K CA 1.934 58.200 56.287 -0.033 0.000 0.927 195 K CB -0.372 32.166 32.500 0.063 0.000 0.713 195 K HN 0.235 nan 8.250 nan 0.000 0.443 196 F N 1.705 121.668 119.950 0.022 0.000 2.091 196 F HA -0.227 4.316 4.527 0.027 0.000 0.299 196 F C 1.706 177.527 175.800 0.036 0.000 1.103 196 F CA 1.570 59.621 58.000 0.085 0.000 1.228 196 F CB -0.366 38.762 39.000 0.213 0.000 0.984 196 F HN -0.009 nan 8.300 nan 0.000 0.477 197 L N 0.077 121.124 121.223 -0.292 0.000 2.056 197 L HA -0.196 4.161 4.340 0.028 0.000 0.207 197 L C 2.656 179.502 176.870 -0.039 0.000 1.078 197 L CA 1.820 56.516 54.840 -0.241 0.000 0.749 197 L CB -1.403 40.572 42.059 -0.141 0.000 0.901 197 L HN 0.367 nan 8.230 nan 0.000 0.433 198 T N -2.575 111.843 114.554 -0.226 0.000 2.788 198 T HA -0.207 4.159 4.350 0.028 0.000 0.268 198 T C 1.839 176.477 174.700 -0.103 0.000 1.044 198 T CA 1.068 63.004 62.100 -0.272 0.000 1.139 198 T CB -0.231 68.326 68.868 -0.518 0.000 0.867 198 T HN 0.232 nan 8.240 nan 0.000 0.454 199 K N 0.535 120.874 120.400 -0.103 0.000 2.057 199 K HA 0.152 4.488 4.320 0.028 0.000 0.207 199 K C 2.244 178.802 176.600 -0.069 0.000 1.049 199 K CA 1.374 57.623 56.287 -0.064 0.000 0.931 199 K CB -0.331 32.151 32.500 -0.030 0.000 0.714 199 K HN 0.367 nan 8.250 nan 0.000 0.440 200 I N -0.188 120.306 120.570 -0.128 0.000 2.500 200 I HA -0.173 4.014 4.170 0.028 0.000 0.252 200 I C 1.257 177.270 176.117 -0.173 0.000 1.142 200 I CA 1.018 62.207 61.300 -0.185 0.000 1.451 200 I CB 0.192 37.996 38.000 -0.326 0.000 1.093 200 I HN 0.038 nan 8.210 nan 0.000 0.430 201 F N 0.333 120.261 119.950 -0.038 0.000 2.416 201 F HA 0.044 4.589 4.527 0.030 0.000 0.296 201 F C 1.434 177.233 175.800 -0.001 0.000 1.099 201 F CA 0.202 58.211 58.000 0.015 0.000 1.427 201 F CB -0.255 38.789 39.000 0.073 0.000 1.079 201 F HN -0.030 nan 8.300 nan 0.000 0.536 202 Q N 1.731 121.603 119.800 0.120 0.000 2.333 202 Q HA -0.110 4.247 4.340 0.028 0.000 0.299 202 Q C 0.116 176.136 176.000 0.034 0.000 1.067 202 Q CA 0.497 56.332 55.803 0.054 0.000 0.943 202 Q CB -0.010 28.730 28.738 0.004 0.000 1.233 202 Q HN 0.362 nan 8.270 nan 0.000 0.401 203 N N 1.685 120.404 118.700 0.032 0.000 2.641 203 N HA -0.248 4.509 4.740 0.028 0.000 0.267 203 N C 0.807 176.328 175.510 0.017 0.000 1.087 203 N CA 0.962 54.024 53.050 0.019 0.000 0.731 203 N CB -0.505 37.984 38.487 0.002 0.000 0.886 203 N HN 0.638 nan 8.380 nan 0.000 0.547 204 R N 0.940 121.464 120.500 0.041 0.000 2.133 204 R HA -0.144 4.212 4.340 0.028 0.000 0.247 204 R C 1.703 178.008 176.300 0.009 0.000 1.151 204 R CA 1.760 57.884 56.100 0.041 0.000 0.971 204 R CB 0.038 30.383 30.300 0.074 0.000 0.866 204 R HN 0.181 nan 8.270 nan 0.000 0.447 205 R N 0.703 121.208 120.500 0.009 0.000 2.237 205 R HA 0.078 4.434 4.340 0.028 0.000 0.219 205 R C 0.150 176.443 176.300 -0.012 0.000 1.080 205 R CA 0.923 57.023 56.100 -0.000 0.000 0.995 205 R CB 0.005 30.308 30.300 0.004 0.000 0.875 205 R HN 0.173 nan 8.270 nan 0.000 0.462 206 K N 0.669 121.059 120.400 -0.017 0.000 2.205 206 K HA 0.162 4.499 4.320 0.028 0.000 0.279 206 K C -0.192 176.384 176.600 -0.039 0.000 1.027 206 K CA -0.461 55.812 56.287 -0.024 0.000 0.932 206 K CB 1.624 34.111 32.500 -0.022 0.000 1.032 206 K HN -0.073 nan 8.250 nan 0.000 0.466 207 V N 1.672 121.563 119.914 -0.038 0.000 2.963 207 V HA -0.017 4.120 4.120 0.028 0.000 0.306 207 V C 1.497 177.556 176.094 -0.059 0.000 1.077 207 V CA -0.167 62.103 62.300 -0.049 0.000 1.124 207 V CB 0.135 31.934 31.823 -0.039 0.000 0.987 207 V HN 0.756 nan 8.190 nan 0.000 0.487 208 L N 1.326 122.503 121.223 -0.078 0.000 2.079 208 L HA -0.131 4.225 4.340 0.028 0.000 0.210 208 L C 3.002 179.837 176.870 -0.058 0.000 1.081 208 L CA 1.726 56.514 54.840 -0.088 0.000 0.752 208 L CB -0.676 41.313 42.059 -0.117 0.000 0.896 208 L HN 0.774 nan 8.230 nan 0.000 0.433 209 R N 0.555 121.028 120.500 -0.045 0.000 2.153 209 R HA -0.230 4.127 4.340 0.028 0.000 0.252 209 R C 1.985 178.271 176.300 -0.023 0.000 1.158 209 R CA 1.684 57.767 56.100 -0.030 0.000 0.975 209 R CB -0.273 30.012 30.300 -0.026 0.000 0.871 209 R HN 0.415 nan 8.270 nan 0.000 0.450 210 K N -0.127 120.257 120.400 -0.027 0.000 2.487 210 K HA -0.016 4.321 4.320 0.028 0.000 0.192 210 K C 1.326 177.914 176.600 -0.020 0.000 1.027 210 K CA 0.621 56.896 56.287 -0.020 0.000 1.054 210 K CB 0.383 32.871 32.500 -0.020 0.000 0.824 210 K HN 0.195 nan 8.250 nan 0.000 0.510 211 K N -0.286 120.098 120.400 -0.026 0.000 2.443 211 K HA 0.205 4.542 4.320 0.028 0.000 0.200 211 K C 0.348 176.942 176.600 -0.009 0.000 1.278 211 K CA 0.195 56.468 56.287 -0.024 0.000 0.925 211 K CB 0.985 33.458 32.500 -0.046 0.000 1.225 211 K HN -0.068 nan 8.250 nan 0.000 0.514 212 I N 2.384 122.948 120.570 -0.010 0.000 2.569 212 I HA 0.355 4.542 4.170 0.028 0.000 0.296 212 I C -2.808 173.315 176.117 0.009 0.000 1.028 212 I CA -3.230 58.078 61.300 0.013 0.000 1.082 212 I CB 0.983 38.992 38.000 0.015 0.000 1.264 212 I HN -0.256 nan 8.210 nan 0.000 0.429 213 P HA 0.113 nan 4.420 nan 0.000 0.263 213 P C 0.631 177.936 177.300 0.007 0.000 1.195 213 P CA 0.161 63.268 63.100 0.013 0.000 0.762 213 P CB 0.681 32.392 31.700 0.019 0.000 0.799 214 E N 2.884 123.084 120.200 -0.001 0.000 2.097 214 E HA -0.275 4.091 4.350 0.028 0.000 0.196 214 E C 1.686 178.285 176.600 -0.003 0.000 1.000 214 E CA 1.324 57.720 56.400 -0.006 0.000 0.804 214 E CB -0.079 29.616 29.700 -0.008 0.000 0.740 214 E HN 0.614 nan 8.360 nan 0.000 0.454 215 E N 1.073 121.274 120.200 0.002 0.000 2.118 215 E HA -0.224 4.142 4.350 0.028 0.000 0.195 215 E C 2.218 178.822 176.600 0.007 0.000 0.992 215 E CA 0.907 57.309 56.400 0.003 0.000 0.804 215 E CB -0.475 29.228 29.700 0.005 0.000 0.741 215 E HN 0.244 nan 8.360 nan 0.000 0.458 216 L N 0.748 121.978 121.223 0.012 0.000 2.044 216 L HA -0.056 4.301 4.340 0.028 0.000 0.205 216 L C 2.577 179.457 176.870 0.017 0.000 1.075 216 L CA 1.086 55.938 54.840 0.020 0.000 0.747 216 L CB -0.329 41.750 42.059 0.034 0.000 0.903 216 L HN 0.036 nan 8.230 nan 0.000 0.435 217 L N -0.631 120.597 121.223 0.008 0.000 2.012 217 L HA -0.289 4.067 4.340 0.028 0.000 0.210 217 L C 2.592 179.455 176.870 -0.012 0.000 1.073 217 L CA 1.646 56.481 54.840 -0.009 0.000 0.748 217 L CB -0.638 41.407 42.059 -0.025 0.000 0.891 217 L HN 0.232 nan 8.230 nan 0.000 0.431 218 K N -0.205 120.190 120.400 -0.008 0.000 2.063 218 K HA -0.250 4.087 4.320 0.028 0.000 0.208 218 K C 2.061 178.660 176.600 -0.002 0.000 1.048 218 K CA 1.606 57.889 56.287 -0.007 0.000 0.928 218 K CB -0.149 32.347 32.500 -0.006 0.000 0.713 218 K HN 0.305 nan 8.250 nan 0.000 0.442 219 E N 0.371 120.574 120.200 0.004 0.000 2.204 219 E HA -0.135 4.232 4.350 0.028 0.000 0.194 219 E C 1.412 178.020 176.600 0.013 0.000 0.989 219 E CA 0.805 57.211 56.400 0.009 0.000 0.824 219 E CB 0.075 29.782 29.700 0.012 0.000 0.756 219 E HN 0.324 nan 8.360 nan 0.000 0.477 220 A N -0.054 122.773 122.820 0.011 0.000 2.251 220 A HA 0.267 4.604 4.320 0.028 0.000 0.209 220 A C 1.489 179.074 177.584 0.001 0.000 1.187 220 A CA 0.717 52.763 52.037 0.014 0.000 0.823 220 A CB -0.255 18.756 19.000 0.018 0.000 0.846 220 A HN 0.377 nan 8.150 nan 0.000 0.486 221 G N -0.448 108.349 108.800 -0.005 0.000 2.198 221 G HA2 -0.222 3.754 3.960 0.028 0.000 0.257 221 G HA3 -0.222 3.754 3.960 0.028 0.000 0.257 221 G C -0.078 174.803 174.900 -0.030 0.000 1.042 221 G CA 0.472 45.564 45.100 -0.012 0.000 0.791 221 G HN 0.500 nan 8.290 nan 0.000 0.502 222 I N -0.009 120.536 120.570 -0.040 0.000 2.441 222 I HA 0.235 4.422 4.170 0.028 0.000 0.295 222 I C 0.388 176.471 176.117 -0.055 0.000 0.994 222 I CA -1.214 60.047 61.300 -0.065 0.000 1.144 222 I CB 1.571 39.514 38.000 -0.095 0.000 1.314 222 I HN 0.111 nan 8.210 nan 0.000 0.445 223 N N 8.248 126.912 118.700 -0.060 0.000 2.438 223 N HA 0.081 4.837 4.740 0.028 0.000 0.267 223 N C -1.859 173.618 175.510 -0.056 0.000 1.222 223 N CA -1.474 51.546 53.050 -0.050 0.000 0.930 223 N CB 0.942 39.400 38.487 -0.048 0.000 1.083 223 N HN 0.255 nan 8.380 nan 0.000 0.476 224 P HA -0.077 nan 4.420 nan 0.000 0.219 224 P C -0.089 177.184 177.300 -0.045 0.000 1.146 224 P CA 1.166 64.241 63.100 -0.042 0.000 0.808 224 P CB 0.286 31.968 31.700 -0.029 0.000 0.779 225 D N -1.167 119.209 120.400 -0.041 0.000 2.328 225 D HA 0.164 4.820 4.640 0.028 0.000 0.221 225 D C 0.750 177.022 176.300 -0.047 0.000 1.072 225 D CA 0.066 54.042 54.000 -0.039 0.000 0.850 225 D CB 0.018 40.800 40.800 -0.029 0.000 0.922 225 D HN 0.095 nan 8.370 nan 0.000 0.516 226 A N 0.881 123.665 122.820 -0.061 0.000 2.386 226 A HA 0.325 4.661 4.320 0.028 0.000 0.248 226 A C 0.676 178.209 177.584 -0.084 0.000 1.082 226 A CA -0.150 51.843 52.037 -0.073 0.000 0.789 226 A CB 0.729 19.673 19.000 -0.093 0.000 1.025 226 A HN 0.023 nan 8.150 nan 0.000 0.490 227 R N 0.541 120.994 120.500 -0.078 0.000 2.549 227 R HA 0.304 4.660 4.340 0.028 0.000 0.267 227 R C 1.208 177.429 176.300 -0.132 0.000 1.045 227 R CA -0.499 55.548 56.100 -0.088 0.000 1.115 227 R CB 1.159 31.427 30.300 -0.054 0.000 1.121 227 R HN 0.544 nan 8.270 nan 0.000 0.543 228 V N 1.800 121.605 119.914 -0.181 0.000 2.546 228 V HA -0.254 3.883 4.120 0.028 0.000 0.254 228 V C 1.496 177.492 176.094 -0.163 0.000 1.076 228 V CA 2.074 64.196 62.300 -0.298 0.000 1.087 228 V CB -0.377 31.119 31.823 -0.545 0.000 0.674 228 V HN 0.730 nan 8.190 nan 0.000 0.470 229 E N -0.701 119.463 120.200 -0.060 0.000 2.209 229 E HA -0.294 4.072 4.350 0.028 0.000 0.196 229 E C 2.194 178.791 176.600 -0.004 0.000 0.993 229 E CA 1.494 57.901 56.400 0.012 0.000 0.819 229 E CB -0.108 29.605 29.700 0.022 0.000 0.745 229 E HN 0.729 nan 8.360 nan 0.000 0.477 230 Q N 0.030 119.799 119.800 -0.051 0.000 2.311 230 Q HA -0.026 4.331 4.340 0.028 0.000 0.203 230 Q C 0.057 176.015 176.000 -0.070 0.000 0.954 230 Q CA 0.091 55.862 55.803 -0.054 0.000 0.885 230 Q CB 0.226 28.923 28.738 -0.068 0.000 0.963 230 Q HN 0.227 nan 8.270 nan 0.000 0.471 231 L N 2.099 123.251 121.223 -0.118 0.000 2.416 231 L HA 0.090 4.447 4.340 0.028 0.000 0.272 231 L C 0.607 177.467 176.870 -0.017 0.000 1.161 231 L CA -0.455 54.272 54.840 -0.189 0.000 0.845 231 L CB 0.856 42.584 42.059 -0.551 0.000 1.119 231 L HN 0.173 nan 8.230 nan 0.000 0.464 232 S N 2.042 117.721 115.700 -0.036 0.000 2.707 232 S HA 0.278 4.764 4.470 0.028 0.000 0.276 232 S C 0.752 175.406 174.600 0.090 0.000 1.179 232 S CA -0.827 57.396 58.200 0.038 0.000 0.992 232 S CB 1.435 64.635 63.200 -0.001 0.000 1.030 232 S HN 0.489 nan 8.310 nan 0.000 0.554 233 L N 1.146 122.387 121.223 0.030 0.000 2.017 233 L HA -0.011 4.345 4.340 0.028 0.000 0.208 233 L C 2.741 179.262 176.870 -0.581 0.000 1.073 233 L CA 2.168 56.910 54.840 -0.164 0.000 0.745 233 L CB -1.204 40.773 42.059 -0.135 0.000 0.894 233 L HN 1.019 nan 8.230 nan 0.000 0.432 234 E N -0.879 119.144 120.200 -0.294 0.000 2.130 234 E HA -0.265 4.101 4.350 0.028 0.000 0.196 234 E C 1.654 178.183 176.600 -0.117 0.000 0.998 234 E CA 1.469 57.780 56.400 -0.148 0.000 0.806 234 E CB 0.003 29.724 29.700 0.036 0.000 0.738 234 E HN 0.535 nan 8.360 nan 0.000 0.459 235 D N -0.137 120.184 120.400 -0.131 0.000 2.104 235 D HA -0.180 4.477 4.640 0.028 0.000 0.194 235 D C 1.765 177.980 176.300 -0.142 0.000 0.994 235 D CA 1.073 54.979 54.000 -0.158 0.000 0.830 235 D CB -0.503 40.135 40.800 -0.271 0.000 0.959 235 D HN 0.252 nan 8.370 nan 0.000 0.452 236 F N 0.438 120.327 119.950 -0.103 0.000 2.120 236 F HA -0.200 4.345 4.527 0.029 0.000 0.300 236 F C 2.276 178.188 175.800 0.187 0.000 1.095 236 F CA 0.863 58.924 58.000 0.101 0.000 1.249 236 F CB -0.580 38.458 39.000 0.063 0.000 0.995 236 F HN -0.061 nan 8.300 nan 0.000 0.480 237 F N 0.202 120.274 119.950 0.204 0.000 2.206 237 F HA -0.058 4.485 4.527 0.027 0.000 0.298 237 F C 2.152 177.918 175.800 -0.057 0.000 1.090 237 F CA 0.614 58.557 58.000 -0.096 0.000 1.323 237 F CB -1.412 37.585 39.000 -0.004 0.000 1.028 237 F HN -0.114 nan 8.300 nan 0.000 0.492 238 K N 0.013 120.534 120.400 0.200 0.000 2.057 238 K HA -0.174 4.162 4.320 0.028 0.000 0.207 238 K C 2.063 178.717 176.600 0.091 0.000 1.049 238 K CA 1.258 57.623 56.287 0.131 0.000 0.931 238 K CB -0.557 31.992 32.500 0.082 0.000 0.714 238 K HN 0.165 nan 8.250 nan 0.000 0.440 239 L N -0.186 121.103 121.223 0.109 0.000 2.095 239 L HA -0.128 4.229 4.340 0.028 0.000 0.204 239 L C 2.147 179.041 176.870 0.039 0.000 1.080 239 L CA 1.444 56.358 54.840 0.124 0.000 0.759 239 L CB -0.440 41.764 42.059 0.241 0.000 0.914 239 L HN 0.114 nan 8.230 nan 0.000 0.439 240 Y N 1.155 121.317 120.300 -0.230 0.000 2.242 240 Y HA -0.239 4.328 4.550 0.029 0.000 0.291 240 Y C 2.653 178.389 175.900 -0.274 0.000 1.137 240 Y CA 2.000 59.763 58.100 -0.562 0.000 1.181 240 Y CB -0.250 37.742 38.460 -0.780 0.000 0.989 240 Y HN 0.324 nan 8.280 nan 0.000 0.527 241 R N -0.177 120.240 120.500 -0.138 0.000 2.193 241 R HA -0.123 4.233 4.340 0.028 0.000 0.229 241 R C 1.715 177.988 176.300 -0.045 0.000 1.110 241 R CA 1.843 57.970 56.100 0.045 0.000 0.988 241 R CB -1.004 29.456 30.300 0.267 0.000 0.871 241 R HN 0.379 nan 8.270 nan 0.000 0.458 242 L N 1.345 122.530 121.223 -0.063 0.000 2.217 242 L HA 0.024 4.380 4.340 0.028 0.000 0.211 242 L C 2.365 179.181 176.870 -0.089 0.000 1.107 242 L CA 1.023 55.834 54.840 -0.048 0.000 0.783 242 L CB -0.333 41.719 42.059 -0.011 0.000 0.919 242 L HN 0.389 nan 8.230 nan 0.000 0.442 243 I N -4.263 116.194 120.570 -0.187 0.000 4.139 243 I HA 0.190 4.376 4.170 0.028 0.000 0.335 243 I C 0.872 176.828 176.117 -0.269 0.000 1.327 243 I CA -0.283 60.910 61.300 -0.178 0.000 1.112 243 I CB 0.221 38.157 38.000 -0.107 0.000 1.058 243 I HN 0.007 nan 8.210 nan 0.000 0.396 244 E N 4.504 124.449 120.200 -0.425 0.000 2.366 244 E HA -0.021 4.346 4.350 0.028 0.000 0.266 244 E C -0.354 176.155 176.600 -0.151 0.000 1.015 244 E CA -0.389 55.771 56.400 -0.399 0.000 0.906 244 E CB 0.624 30.063 29.700 -0.434 0.000 0.979 244 E HN 0.394 nan 8.360 nan 0.000 0.443 245 D N 3.066 123.416 120.400 -0.082 0.000 2.399 245 D HA -0.035 4.622 4.640 0.028 0.000 0.241 245 D C -0.159 176.128 176.300 -0.022 0.000 1.133 245 D CA -0.237 53.743 54.000 -0.033 0.000 0.890 245 D CB 1.166 41.964 40.800 -0.002 0.000 1.201 245 D HN 0.309 nan 8.370 nan 0.000 0.432 246 S N 0.000 115.690 115.700 -0.016 0.000 2.498 246 S HA 0.000 4.487 4.470 0.028 0.000 0.327 246 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 246 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517