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 2bg2_1_B DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSX XXXXAVPSNG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD VIITHAHADC IGGIKTLKER DATA SEQUENCE XGIKAHSTAL TAELAKKNGX XXXXXXXXXX XXXXXYEEPL GDLQTVTNLK DATA SEQUENCE FGNMKVETFY PGKGHTEDNI VVWLXXXPQY XXXNILVGGC LVKSTSAKDL DATA SEQUENCE GNVADAYVNE WSTSIENVLK RYRNINAVVP GHGEXXXXXX XXXXXVGDKG DATA SEQUENCE LLLHTLDLLK 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.548 176.600 -0.087 0.000 0.988 32 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 32 K CB 0.000 32.431 32.500 -0.114 0.000 1.064 33 T N 1.235 115.704 114.554 -0.142 0.000 2.794 33 T HA 0.544 4.893 4.350 -0.001 0.000 0.280 33 T C -0.991 173.704 174.700 -0.008 0.000 0.987 33 T CA -0.680 61.382 62.100 -0.062 0.000 0.993 33 T CB 1.330 70.177 68.868 -0.035 0.000 0.939 33 T HN 0.356 nan 8.240 nan 0.000 0.449 34 V N 4.611 124.577 119.914 0.086 0.000 2.525 34 V HA 0.495 4.614 4.120 -0.001 0.000 0.299 34 V C -0.389 175.798 176.094 0.154 0.000 1.034 34 V CA -0.845 61.540 62.300 0.140 0.000 0.863 34 V CB 1.537 33.407 31.823 0.079 0.000 0.999 34 V HN 0.816 nan 8.190 nan 0.000 0.423 35 I N 4.642 125.332 120.570 0.200 0.000 2.392 35 I HA 0.582 4.751 4.170 -0.001 0.000 0.295 35 I C 0.062 176.226 176.117 0.079 0.000 0.985 35 I CA -0.374 60.989 61.300 0.106 0.000 1.221 35 I CB 1.586 39.613 38.000 0.045 0.000 1.366 35 I HN 0.558 nan 8.210 nan 0.000 0.467 36 K N 3.788 124.216 120.400 0.047 0.000 2.495 36 K HA 0.435 4.754 4.320 -0.001 0.000 0.268 36 K C -1.233 175.380 176.600 0.022 0.000 1.008 36 K CA -1.075 55.238 56.287 0.043 0.000 0.882 36 K CB 1.744 34.272 32.500 0.047 0.000 1.443 36 K HN 0.589 nan 8.250 nan 0.000 0.447 37 N N 0.033 118.747 118.700 0.023 0.000 2.447 37 N HA 0.079 4.819 4.740 -0.001 0.000 0.271 37 N C 0.373 175.892 175.510 0.014 0.000 1.226 37 N CA -0.333 52.724 53.050 0.013 0.000 0.980 37 N CB 0.380 38.876 38.487 0.014 0.000 1.206 37 N HN 0.569 nan 8.380 nan 0.000 0.558 38 E N -0.996 119.209 120.200 0.009 0.000 2.110 38 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 38 E C 1.171 177.778 176.600 0.011 0.000 0.988 38 E CA 2.005 58.411 56.400 0.009 0.000 0.804 38 E CB -0.286 29.416 29.700 0.004 0.000 0.745 38 E HN 0.867 nan 8.360 nan 0.000 0.458 39 T N -3.024 111.537 114.554 0.013 0.000 3.023 39 T HA 0.122 4.472 4.350 -0.001 0.000 0.266 39 T C 1.668 176.379 174.700 0.019 0.000 1.093 39 T CA 0.647 62.755 62.100 0.013 0.000 1.129 39 T CB 0.285 69.160 68.868 0.011 0.000 0.899 39 T HN 0.314 nan 8.240 nan 0.000 0.491 40 G N 1.143 109.958 108.800 0.026 0.000 2.176 40 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.253 40 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.253 40 G C 1.031 175.959 174.900 0.046 0.000 0.979 40 G CA 0.960 46.081 45.100 0.035 0.000 0.641 40 G HN 0.953 nan 8.290 nan 0.000 0.530 41 T N -1.463 113.117 114.554 0.044 0.000 3.035 41 T HA 0.447 4.797 4.350 -0.001 0.000 0.268 41 T C 1.001 175.755 174.700 0.089 0.000 1.109 41 T CA 1.215 63.349 62.100 0.057 0.000 1.119 41 T CB 0.239 69.132 68.868 0.041 0.000 0.900 41 T HN 0.631 nan 8.240 nan 0.000 0.503 42 I N 1.547 122.165 120.570 0.080 0.000 2.582 42 I HA 0.538 4.708 4.170 -0.001 0.000 0.292 42 I C -0.706 175.465 176.117 0.091 0.000 1.066 42 I CA -0.997 60.361 61.300 0.096 0.000 1.053 42 I CB 2.453 40.495 38.000 0.071 0.000 1.241 42 I HN 0.242 nan 8.210 nan 0.000 0.421 43 S N 5.953 121.724 115.700 0.118 0.000 2.550 43 S HA 0.760 5.230 4.470 -0.001 0.000 0.270 43 S C -1.133 173.569 174.600 0.170 0.000 1.145 43 S CA -0.804 57.470 58.200 0.123 0.000 0.852 43 S CB 2.032 65.299 63.200 0.112 0.000 1.119 43 S HN 0.475 nan 8.310 nan 0.000 0.465 44 I N 2.047 122.740 120.570 0.205 0.000 2.447 44 I HA 0.479 4.648 4.170 -0.001 0.000 0.287 44 I C -0.251 176.136 176.117 0.450 0.000 1.023 44 I CA -0.415 61.079 61.300 0.323 0.000 1.083 44 I CB 2.094 40.249 38.000 0.259 0.000 1.245 44 I HN 0.665 nan 8.210 nan 0.000 0.434 48 L N 2.135 123.098 121.223 -0.434 0.000 2.307 48 L HA 0.235 4.575 4.340 -0.001 0.000 0.211 48 L C 0.060 176.780 176.870 -0.250 0.000 1.099 48 L CA 0.899 55.578 54.840 -0.268 0.000 0.816 48 L CB -0.092 41.836 42.059 -0.218 0.000 0.952 48 L HN 0.734 nan 8.230 nan 0.000 0.455 49 N N -3.654 114.861 118.700 -0.308 0.000 3.951 49 N HA 0.046 4.785 4.740 -0.001 0.000 0.222 49 N C -0.084 175.331 175.510 -0.159 0.000 1.352 49 N CA -0.708 52.229 53.050 -0.188 0.000 0.852 49 N CB 0.801 39.246 38.487 -0.070 0.000 1.444 49 N HN -0.239 nan 8.380 nan 0.000 0.473 50 K N -0.281 120.107 120.400 -0.019 0.000 1.989 50 K HA -0.311 4.009 4.320 -0.001 0.000 0.230 50 K C 0.196 176.909 176.600 0.188 0.000 0.947 50 K CA 2.700 59.044 56.287 0.095 0.000 1.009 50 K CB -0.487 32.086 32.500 0.123 0.000 0.725 50 K HN 0.646 nan 8.250 nan 0.000 0.511 51 N N -0.112 118.661 118.700 0.122 0.000 2.313 51 N HA 0.072 4.812 4.740 -0.001 0.000 0.207 51 N C -1.077 174.443 175.510 0.018 0.000 1.141 51 N CA 0.233 53.339 53.050 0.093 0.000 0.830 51 N CB 0.870 39.384 38.487 0.045 0.000 1.008 51 N HN -0.028 nan 8.380 nan 0.000 0.481 52 V N 1.087 120.989 119.914 -0.020 0.000 2.443 52 V HA 0.420 4.540 4.120 -0.001 0.000 0.293 52 V C -1.000 175.108 176.094 0.024 0.000 1.021 52 V CA -0.811 61.432 62.300 -0.095 0.000 0.848 52 V CB 1.183 32.742 31.823 -0.439 0.000 0.998 52 V HN 0.075 nan 8.190 nan 0.000 0.424 53 W N 2.633 123.869 121.300 -0.108 0.000 2.864 53 W HA 0.762 5.421 4.660 -0.001 0.000 0.343 53 W C -0.670 175.830 176.519 -0.030 0.000 1.109 53 W CA -0.912 56.422 57.345 -0.018 0.000 1.192 53 W CB 1.855 31.376 29.460 0.102 0.000 1.426 53 W HN 0.269 nan 8.180 nan 0.000 0.529 54 V N 2.443 122.478 119.914 0.202 0.000 2.394 54 V HA 0.270 4.389 4.120 -0.001 0.000 0.282 54 V C -0.359 175.830 176.094 0.158 0.000 1.031 54 V CA -0.851 61.495 62.300 0.077 0.000 0.881 54 V CB 0.626 32.451 31.823 0.005 0.000 0.982 54 V HN 0.559 nan 8.190 nan 0.000 0.451 55 H N 1.365 120.490 119.070 0.091 0.000 2.467 55 H HA 0.782 5.337 4.556 -0.001 0.000 0.326 55 H C -0.589 174.777 175.328 0.064 0.000 1.094 55 H CA -0.623 55.477 56.048 0.086 0.000 1.253 55 H CB 1.457 31.254 29.762 0.058 0.000 1.439 55 H HN 0.476 nan 8.280 nan 0.000 0.479 56 T N 4.005 118.696 114.554 0.228 0.000 2.841 56 T HA 0.400 4.749 4.350 -0.001 0.000 0.285 56 T C -0.768 174.072 174.700 0.234 0.000 0.991 56 T CA -0.825 61.386 62.100 0.185 0.000 0.966 56 T CB 1.296 70.244 68.868 0.133 0.000 0.962 56 T HN 0.705 nan 8.240 nan 0.000 0.438 57 E N 1.664 122.041 120.200 0.294 0.000 2.312 57 E HA 0.646 4.995 4.350 -0.001 0.000 0.267 57 E C -0.951 175.911 176.600 0.436 0.000 0.894 57 E CA -0.720 55.881 56.400 0.335 0.000 0.773 57 E CB 1.810 31.736 29.700 0.377 0.000 1.241 57 E HN 0.411 nan 8.360 nan 0.000 0.432 58 L N 1.284 122.657 121.223 0.249 0.000 2.307 58 L HA 0.743 5.083 4.340 -0.001 0.000 0.284 58 L C 0.212 176.961 176.870 -0.202 0.000 1.023 58 L CA -0.852 54.032 54.840 0.074 0.000 0.810 58 L CB 1.696 43.769 42.059 0.024 0.000 1.231 58 L HN 0.595 nan 8.230 nan 0.000 0.423 59 G N 1.510 109.874 108.800 -0.726 0.000 2.557 59 G HA2 0.529 4.489 3.960 -0.001 0.000 0.310 59 G HA3 0.529 4.489 3.960 -0.001 0.000 0.310 59 G C -0.541 173.961 174.900 -0.665 0.000 1.328 59 G CA -0.213 44.275 45.100 -1.020 0.000 0.945 59 G HN 0.548 nan 8.290 nan 0.000 0.494 67 V N 4.617 124.426 119.914 -0.175 0.000 2.417 67 V HA 0.673 4.792 4.120 -0.001 0.000 0.291 67 V C -2.153 174.030 176.094 0.148 0.000 1.024 67 V CA -1.563 60.701 62.300 -0.060 0.000 0.861 67 V CB 1.963 33.709 31.823 -0.129 0.000 0.985 67 V HN 0.763 nan 8.190 nan 0.000 0.436 68 P HA 0.367 nan 4.420 nan 0.000 0.286 68 P C -0.829 176.862 177.300 0.651 0.000 1.261 68 P CA -0.438 62.910 63.100 0.412 0.000 0.821 68 P CB 1.929 33.781 31.700 0.253 0.000 1.013 69 S N 2.199 118.197 115.700 0.497 0.000 2.571 69 S HA 0.414 4.883 4.470 -0.001 0.000 0.284 69 S C -0.726 173.866 174.600 -0.014 0.000 1.128 69 S CA -0.713 57.586 58.200 0.165 0.000 0.970 69 S CB 0.279 63.393 63.200 -0.144 0.000 1.039 69 S HN 0.282 nan 8.310 nan 0.000 0.485 70 N N 2.055 120.656 118.700 -0.165 0.000 2.487 70 N HA 0.706 5.446 4.740 -0.001 0.000 0.292 70 N C 0.175 175.468 175.510 -0.361 0.000 1.108 70 N CA -0.216 52.709 53.050 -0.208 0.000 0.956 70 N CB 1.716 40.109 38.487 -0.157 0.000 1.176 70 N HN 0.791 nan 8.380 nan 0.000 0.484 71 G N -0.285 108.118 108.800 -0.662 0.000 2.827 71 G HA2 0.640 4.600 3.960 -0.001 0.000 0.296 71 G HA3 0.640 4.600 3.960 -0.001 0.000 0.296 71 G C -1.796 172.700 174.900 -0.674 0.000 1.362 71 G CA -0.242 44.343 45.100 -0.858 0.000 0.809 71 G HN 0.374 nan 8.290 nan 0.000 0.522 72 L N -0.571 120.463 121.223 -0.315 0.000 2.388 72 L HA 0.802 5.141 4.340 -0.001 0.000 0.264 72 L C -0.796 176.149 176.870 0.125 0.000 0.998 72 L CA -0.788 54.013 54.840 -0.065 0.000 0.817 72 L CB 2.460 44.474 42.059 -0.076 0.000 1.338 72 L HN 0.372 nan 8.230 nan 0.000 0.414 73 V N 4.710 124.690 119.914 0.111 0.000 2.487 73 V HA 0.532 4.651 4.120 -0.001 0.000 0.298 73 V C -0.606 175.439 176.094 -0.083 0.000 1.028 73 V CA -0.561 61.760 62.300 0.034 0.000 0.860 73 V CB 1.699 33.562 31.823 0.066 0.000 0.991 73 V HN 0.505 nan 8.190 nan 0.000 0.427 74 L N 3.915 125.022 121.223 -0.195 0.000 2.349 74 L HA 0.543 4.883 4.340 -0.001 0.000 0.278 74 L C -0.312 176.356 176.870 -0.337 0.000 0.996 74 L CA -0.543 54.158 54.840 -0.232 0.000 0.825 74 L CB 1.895 43.832 42.059 -0.203 0.000 1.243 74 L HN 0.561 nan 8.230 nan 0.000 0.412 75 N N 2.343 120.814 118.700 -0.381 0.000 2.469 75 N HA 0.260 4.999 4.740 -0.001 0.000 0.239 75 N C -0.421 174.979 175.510 -0.184 0.000 1.053 75 N CA -0.139 52.655 53.050 -0.427 0.000 0.937 75 N CB 0.849 38.976 38.487 -0.599 0.000 1.163 75 N HN 0.702 nan 8.380 nan 0.000 0.509 76 T N -0.701 113.770 114.554 -0.138 0.000 2.940 76 T HA 0.346 4.695 4.350 -0.001 0.000 0.288 76 T C 1.136 175.830 174.700 -0.009 0.000 1.045 76 T CA -0.451 61.629 62.100 -0.035 0.000 1.018 76 T CB 0.820 69.697 68.868 0.015 0.000 1.151 76 T HN 0.277 nan 8.240 nan 0.000 0.529 77 S N -0.333 115.385 115.700 0.030 0.000 2.607 77 S HA 0.095 4.564 4.470 -0.001 0.000 0.224 77 S C 1.130 175.755 174.600 0.041 0.000 0.969 77 S CA -0.135 58.084 58.200 0.032 0.000 0.927 77 S CB -0.332 62.891 63.200 0.037 0.000 0.772 77 S HN 0.622 nan 8.310 nan 0.000 0.533 78 K N 1.315 121.751 120.400 0.061 0.000 2.373 78 K HA 0.407 4.727 4.320 -0.001 0.000 0.202 78 K C 0.950 177.580 176.600 0.050 0.000 1.025 78 K CA 0.524 56.860 56.287 0.081 0.000 1.115 78 K CB 0.510 33.108 32.500 0.163 0.000 0.858 78 K HN 0.536 nan 8.250 nan 0.000 0.525 79 G N 0.784 109.586 108.800 0.002 0.000 2.384 79 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.668 79 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.668 79 G C -1.356 173.480 174.900 -0.107 0.000 1.280 79 G CA -1.069 44.010 45.100 -0.035 0.000 0.992 79 G HN 0.032 nan 8.290 nan 0.000 0.512 80 L N -0.022 121.125 121.223 -0.126 0.000 2.326 80 L HA 0.596 4.935 4.340 -0.001 0.000 0.278 80 L C 0.296 177.031 176.870 -0.225 0.000 1.092 80 L CA -0.887 53.834 54.840 -0.198 0.000 0.810 80 L CB 1.396 43.357 42.059 -0.163 0.000 1.153 80 L HN 0.424 nan 8.230 nan 0.000 0.439 81 V N 5.102 124.831 119.914 -0.307 0.000 2.448 81 V HA 0.469 4.589 4.120 -0.001 0.000 0.295 81 V C 0.051 176.004 176.094 -0.235 0.000 1.025 81 V CA -0.485 61.589 62.300 -0.378 0.000 0.859 81 V CB 1.959 33.322 31.823 -0.767 0.000 0.988 81 V HN 0.525 nan 8.190 nan 0.000 0.431 82 L N 4.308 125.444 121.223 -0.144 0.000 2.322 82 L HA 0.701 5.040 4.340 -0.001 0.000 0.269 82 L C -0.714 176.154 176.870 -0.004 0.000 1.012 82 L CA -1.047 53.769 54.840 -0.040 0.000 0.815 82 L CB 2.289 44.337 42.059 -0.018 0.000 1.295 82 L HN 0.305 nan 8.230 nan 0.000 0.438 83 V N 1.538 121.480 119.914 0.047 0.000 2.334 83 V HA 0.360 4.479 4.120 -0.001 0.000 0.281 83 V C -0.879 175.256 176.094 0.068 0.000 1.016 83 V CA -0.393 61.923 62.300 0.027 0.000 0.832 83 V CB 0.903 32.717 31.823 -0.015 0.000 0.999 83 V HN 0.814 nan 8.190 nan 0.000 0.439 84 D N 2.495 122.923 120.400 0.048 0.000 10.788 84 D HA -0.138 4.501 4.640 -0.001 0.000 0.346 84 D C 0.362 176.713 176.300 0.085 0.000 3.133 84 D CA 1.043 55.058 54.000 0.026 0.000 2.671 84 D CB -0.040 40.741 40.800 -0.032 0.000 1.209 84 D HN 0.743 nan 8.370 nan 0.000 0.941 85 S N -0.110 115.579 115.700 -0.018 0.000 3.006 85 S HA 0.759 5.229 4.470 -0.001 0.000 0.225 85 S C 0.472 175.045 174.600 -0.045 0.000 1.097 85 S CA 0.301 58.469 58.200 -0.054 0.000 1.260 85 S CB 1.667 64.821 63.200 -0.077 0.000 1.085 85 S HN 0.622 nan 8.310 nan 0.000 0.568 86 S N -1.727 113.929 115.700 -0.073 0.000 2.851 86 S HA 0.449 4.919 4.470 -0.001 0.000 0.317 86 S C -0.031 174.519 174.600 -0.084 0.000 1.144 86 S CA -0.721 57.430 58.200 -0.081 0.000 0.862 86 S CB -0.094 63.139 63.200 0.054 0.000 1.259 86 S HN 0.670 nan 8.310 nan 0.000 0.564 87 W N 1.854 123.184 121.300 0.051 0.000 2.342 87 W HA 0.009 4.669 4.660 0.000 0.000 0.297 87 W C 0.730 177.286 176.519 0.060 0.000 1.213 87 W CA 1.264 58.644 57.345 0.057 0.000 1.251 87 W CB -0.290 29.209 29.460 0.065 0.000 1.136 87 W HN 0.768 nan 8.180 nan 0.000 0.526 88 D N -4.149 116.411 120.400 0.267 0.000 2.759 88 D HA 0.062 4.701 4.640 -0.001 0.000 0.321 88 D C 0.353 176.722 176.300 0.114 0.000 1.267 88 D CA -0.580 53.528 54.000 0.180 0.000 0.933 88 D CB 0.276 41.178 40.800 0.171 0.000 1.431 88 D HN -0.313 nan 8.370 nan 0.000 0.504 89 D N -0.341 120.113 120.400 0.089 0.000 2.144 89 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 89 D C 1.436 177.763 176.300 0.045 0.000 0.978 89 D CA 1.021 55.054 54.000 0.057 0.000 0.833 89 D CB 0.148 40.978 40.800 0.050 0.000 0.961 89 D HN 0.363 nan 8.370 nan 0.000 0.470 90 K N 0.481 120.912 120.400 0.051 0.000 2.026 90 K HA -0.076 4.244 4.320 -0.001 0.000 0.208 90 K C 2.384 179.009 176.600 0.042 0.000 1.048 90 K CA 0.656 56.967 56.287 0.039 0.000 0.929 90 K CB -0.148 32.376 32.500 0.039 0.000 0.713 90 K HN 0.133 nan 8.250 nan 0.000 0.439 91 L N 0.478 121.742 121.223 0.068 0.000 2.093 91 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 91 L C 2.427 179.320 176.870 0.039 0.000 1.085 91 L CA 1.194 56.081 54.840 0.078 0.000 0.755 91 L CB -0.653 41.501 42.059 0.157 0.000 0.904 91 L HN 0.224 nan 8.230 nan 0.000 0.435 92 T N -0.638 113.933 114.554 0.027 0.000 2.737 92 T HA -0.220 4.129 4.350 -0.001 0.000 0.265 92 T C 1.940 176.621 174.700 -0.030 0.000 1.038 92 T CA 1.332 63.419 62.100 -0.020 0.000 1.144 92 T CB -0.076 68.783 68.868 -0.016 0.000 0.866 92 T HN 0.222 nan 8.240 nan 0.000 0.434 93 K N 0.879 121.273 120.400 -0.010 0.000 2.057 93 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 93 K C 2.357 178.945 176.600 -0.019 0.000 1.049 93 K CA 1.652 57.930 56.287 -0.014 0.000 0.931 93 K CB -0.070 32.428 32.500 -0.002 0.000 0.714 93 K HN 0.412 nan 8.250 nan 0.000 0.440 94 E N 0.410 120.605 120.200 -0.010 0.000 2.072 94 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 94 E C 2.077 178.660 176.600 -0.028 0.000 0.985 94 E CA 0.884 57.277 56.400 -0.012 0.000 0.801 94 E CB -0.103 29.599 29.700 0.004 0.000 0.750 94 E HN 0.255 nan 8.360 nan 0.000 0.452 95 L N 1.174 122.373 121.223 -0.040 0.000 1.989 95 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 95 L C 2.115 178.930 176.870 -0.091 0.000 1.071 95 L CA 1.801 56.594 54.840 -0.079 0.000 0.749 95 L CB -0.483 41.486 42.059 -0.151 0.000 0.890 95 L HN 0.274 nan 8.230 nan 0.000 0.431 96 I N -0.451 120.067 120.570 -0.087 0.000 2.163 96 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 96 I C 2.456 178.540 176.117 -0.055 0.000 1.085 96 I CA 1.744 62.999 61.300 -0.074 0.000 1.347 96 I CB -0.521 37.442 38.000 -0.062 0.000 1.044 96 I HN 0.390 nan 8.210 nan 0.000 0.408 97 E N 0.341 120.513 120.200 -0.046 0.000 2.160 97 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 97 E C 2.282 178.849 176.600 -0.054 0.000 0.991 97 E CA 1.245 57.620 56.400 -0.042 0.000 0.810 97 E CB -0.055 29.626 29.700 -0.032 0.000 0.742 97 E HN 0.493 nan 8.360 nan 0.000 0.466 98 M N 0.056 119.620 119.600 -0.061 0.000 2.123 98 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 98 M C 2.556 178.786 176.300 -0.118 0.000 1.069 98 M CA 1.152 56.402 55.300 -0.082 0.000 1.133 98 M CB -0.091 32.469 32.600 -0.067 0.000 1.356 98 M HN 0.128 nan 8.290 nan 0.000 0.415 99 V N -1.715 118.149 119.914 -0.084 0.000 2.358 99 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 99 V C 0.996 177.092 176.094 0.003 0.000 1.047 99 V CA 0.989 63.268 62.300 -0.036 0.000 1.035 99 V CB -1.144 30.707 31.823 0.047 0.000 0.658 99 V HN 0.366 nan 8.190 nan 0.000 0.452 103 K N 0.882 121.103 120.400 -0.298 0.000 2.001 103 K HA 0.045 4.364 4.320 -0.001 0.000 0.208 103 K C 1.322 177.571 176.600 -0.586 0.000 1.048 103 K CA 2.103 58.067 56.287 -0.539 0.000 0.932 103 K CB -0.322 31.633 32.500 -0.908 0.000 0.715 103 K HN 0.170 nan 8.250 nan 0.000 0.437 104 F N 1.339 121.181 119.950 -0.181 0.000 2.789 104 F HA 0.220 4.746 4.527 -0.001 0.000 0.300 104 F C 0.239 175.986 175.800 -0.088 0.000 1.132 104 F CA 0.218 58.132 58.000 -0.144 0.000 1.404 104 F CB -0.022 38.871 39.000 -0.178 0.000 1.114 104 F HN 0.058 nan 8.300 nan 0.000 0.584 105 Q N 1.118 120.935 119.800 0.028 0.000 2.468 105 Q HA -0.240 4.099 4.340 -0.001 0.000 0.289 105 Q C -0.265 175.755 176.000 0.033 0.000 1.299 105 Q CA 1.057 56.869 55.803 0.015 0.000 0.838 105 Q CB -1.753 26.988 28.738 0.005 0.000 1.195 105 Q HN 0.711 nan 8.270 nan 0.000 0.456 106 K N -2.370 118.056 120.400 0.043 0.000 2.555 106 K HA 0.735 5.055 4.320 -0.001 0.000 0.279 106 K C -0.456 176.150 176.600 0.010 0.000 0.986 106 K CA -1.196 55.105 56.287 0.024 0.000 0.880 106 K CB 1.659 34.172 32.500 0.022 0.000 1.474 106 K HN -0.127 nan 8.250 nan 0.000 0.433 110 T N -0.680 113.845 114.554 -0.048 0.000 3.018 110 T HA 0.315 4.664 4.350 -0.001 0.000 0.246 110 T C 0.174 174.875 174.700 0.002 0.000 1.026 110 T CA 0.592 62.684 62.100 -0.013 0.000 1.081 110 T CB 0.488 69.368 68.868 0.021 0.000 0.970 110 T HN 0.576 nan 8.240 nan 0.000 0.475 111 D N 0.011 120.397 120.400 -0.022 0.000 2.601 111 D HA 0.696 5.336 4.640 -0.001 0.000 0.230 111 D C -1.529 174.776 176.300 0.008 0.000 1.106 111 D CA -0.526 53.505 54.000 0.053 0.000 0.873 111 D CB 2.753 43.701 40.800 0.246 0.000 1.515 111 D HN 0.096 nan 8.370 nan 0.000 0.468 112 V N 1.520 121.487 119.914 0.088 0.000 2.760 112 V HA 0.452 4.571 4.120 -0.001 0.000 0.309 112 V C -0.646 175.534 176.094 0.143 0.000 1.077 112 V CA -0.722 61.610 62.300 0.052 0.000 0.910 112 V CB 1.933 33.754 31.823 -0.003 0.000 1.008 112 V HN 0.493 nan 8.190 nan 0.000 0.424 113 I N 5.285 125.916 120.570 0.102 0.000 2.354 113 I HA 0.394 4.564 4.170 -0.001 0.000 0.286 113 I C -0.627 175.527 176.117 0.062 0.000 1.007 113 I CA -0.510 60.862 61.300 0.120 0.000 1.167 113 I CB 1.401 39.457 38.000 0.093 0.000 1.320 113 I HN 0.356 nan 8.210 nan 0.000 0.458 114 I N 6.195 126.796 120.570 0.051 0.000 2.322 114 I HA 0.055 4.224 4.170 -0.001 0.000 0.292 114 I C 1.688 177.816 176.117 0.019 0.000 1.060 114 I CA 0.076 61.374 61.300 -0.003 0.000 1.309 114 I CB 0.878 38.855 38.000 -0.039 0.000 1.415 114 I HN 0.640 nan 8.210 nan 0.000 0.492 115 T N 2.737 117.310 114.554 0.032 0.000 2.951 115 T HA -0.033 4.316 4.350 -0.001 0.000 0.268 115 T C 0.600 175.409 174.700 0.182 0.000 1.073 115 T CA 0.965 63.127 62.100 0.103 0.000 1.134 115 T CB -0.126 68.820 68.868 0.130 0.000 0.884 115 T HN 0.755 nan 8.240 nan 0.000 0.479 116 H N -1.806 117.225 119.070 -0.064 0.000 2.969 116 H HA 0.508 5.064 4.556 -0.001 0.000 0.304 116 H C -1.121 174.136 175.328 -0.119 0.000 1.400 116 H CA -0.668 55.323 56.048 -0.096 0.000 1.182 116 H CB 1.035 30.730 29.762 -0.112 0.000 1.865 116 H HN 0.076 nan 8.280 nan 0.000 0.512 117 A N 2.227 124.967 122.820 -0.133 0.000 2.958 117 A HA 0.179 4.498 4.320 -0.001 0.000 0.247 117 A C -0.353 177.187 177.584 -0.073 0.000 1.679 117 A CA 0.065 52.013 52.037 -0.148 0.000 1.345 117 A CB -1.520 17.471 19.000 -0.015 0.000 1.013 117 A HN 0.622 nan 8.150 nan 0.000 0.641 118 H N -1.442 117.422 119.070 -0.344 0.000 2.679 118 H HA 0.460 5.015 4.556 -0.001 0.000 0.367 118 H C 1.378 176.524 175.328 -0.302 0.000 1.162 118 H CA -0.626 55.309 56.048 -0.188 0.000 1.181 118 H CB 2.032 31.759 29.762 -0.057 0.000 1.693 118 H HN 0.341 nan 8.280 nan 0.000 0.538 119 A N 1.457 124.292 122.820 0.025 0.000 1.927 119 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 119 A C 1.791 179.263 177.584 -0.188 0.000 1.185 119 A CA 2.241 54.285 52.037 0.012 0.000 0.639 119 A CB -0.528 18.642 19.000 0.284 0.000 0.820 119 A HN 0.903 nan 8.150 nan 0.000 0.451 120 D N -1.308 118.849 120.400 -0.404 0.000 2.371 120 D HA -0.051 4.588 4.640 -0.001 0.000 0.221 120 D C 1.427 177.402 176.300 -0.542 0.000 0.986 120 D CA 1.215 54.680 54.000 -0.892 0.000 0.899 120 D CB -0.592 39.441 40.800 -1.279 0.000 0.902 120 D HN 0.440 nan 8.370 nan 0.000 0.530 121 C N -0.503 118.549 119.300 -0.413 0.000 2.683 121 C HA 0.383 4.843 4.460 -0.001 0.000 0.491 121 C C 2.091 176.912 174.990 -0.282 0.000 1.342 121 C CA -0.430 58.386 59.018 -0.336 0.000 2.476 121 C CB 0.110 27.590 27.740 -0.434 0.000 3.150 121 C HN 0.288 nan 8.230 nan 0.000 0.551 122 I N 1.353 121.705 120.570 -0.363 0.000 4.082 122 I HA 0.197 4.367 4.170 -0.001 0.000 0.337 122 I C 2.017 177.896 176.117 -0.397 0.000 1.352 122 I CA 0.488 61.562 61.300 -0.377 0.000 1.097 122 I CB -0.071 37.638 38.000 -0.484 0.000 1.048 122 I HN 0.368 nan 8.210 nan 0.000 0.393 123 G N 0.628 109.256 108.800 -0.287 0.000 2.485 123 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.221 123 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.221 123 G C 1.314 176.233 174.900 0.031 0.000 1.115 123 G CA 0.805 45.870 45.100 -0.059 0.000 0.751 123 G HN 0.520 nan 8.290 nan 0.000 0.567 124 G N -0.132 108.655 108.800 -0.022 0.000 3.605 124 G HA2 0.285 4.245 3.960 -0.001 0.000 0.277 124 G HA3 0.285 4.245 3.960 -0.001 0.000 0.277 124 G C 1.164 176.059 174.900 -0.008 0.000 1.093 124 G CA 0.057 45.160 45.100 0.005 0.000 0.821 124 G HN 0.287 nan 8.290 nan 0.000 0.532 125 I N 0.444 121.004 120.570 -0.016 0.000 2.248 125 I HA -0.113 4.057 4.170 -0.001 0.000 0.248 125 I C 2.449 178.573 176.117 0.011 0.000 1.107 125 I CA 1.665 62.956 61.300 -0.014 0.000 1.373 125 I CB 0.080 38.073 38.000 -0.013 0.000 1.055 125 I HN 0.175 nan 8.210 nan 0.000 0.418 126 K N -0.489 119.933 120.400 0.038 0.000 2.032 126 K HA -0.189 4.131 4.320 -0.001 0.000 0.209 126 K C 2.035 178.644 176.600 0.016 0.000 1.048 126 K CA 2.164 58.472 56.287 0.035 0.000 0.927 126 K CB -0.334 32.197 32.500 0.052 0.000 0.712 126 K HN 0.367 nan 8.250 nan 0.000 0.441 127 T N 1.819 116.381 114.554 0.013 0.000 2.720 127 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 127 T C 1.716 176.410 174.700 -0.010 0.000 1.037 127 T CA 1.338 63.439 62.100 0.001 0.000 1.144 127 T CB -0.136 68.731 68.868 -0.001 0.000 0.864 127 T HN 0.155 nan 8.240 nan 0.000 0.444 128 L N 0.426 121.639 121.223 -0.017 0.000 2.017 128 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 128 L C 2.680 179.536 176.870 -0.024 0.000 1.073 128 L CA 1.513 56.336 54.840 -0.028 0.000 0.745 128 L CB -0.543 41.493 42.059 -0.037 0.000 0.894 128 L HN 0.225 nan 8.230 nan 0.000 0.432 129 K N 0.129 120.519 120.400 -0.017 0.000 2.097 129 K HA -0.180 4.139 4.320 -0.001 0.000 0.205 129 K C 1.997 178.590 176.600 -0.011 0.000 1.050 129 K CA 1.298 57.576 56.287 -0.015 0.000 0.938 129 K CB -0.085 32.411 32.500 -0.007 0.000 0.718 129 K HN 0.334 nan 8.250 nan 0.000 0.442 130 E N 0.452 120.649 120.200 -0.006 0.000 2.150 130 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 130 E C 0.582 177.177 176.600 -0.008 0.000 0.985 130 E CA 0.822 57.219 56.400 -0.005 0.000 0.814 130 E CB 0.242 29.942 29.700 -0.001 0.000 0.752 130 E HN 0.204 nan 8.360 nan 0.000 0.466 134 I N 1.875 122.426 120.570 -0.033 0.000 2.395 134 I HA 0.274 4.443 4.170 -0.001 0.000 0.289 134 I C 0.044 176.120 176.117 -0.068 0.000 1.023 134 I CA -0.760 60.515 61.300 -0.041 0.000 1.350 134 I CB 1.281 39.256 38.000 -0.042 0.000 1.409 134 I HN -0.193 nan 8.210 nan 0.000 0.507 135 K N 6.050 126.394 120.400 -0.095 0.000 2.363 135 K HA 0.284 4.604 4.320 -0.001 0.000 0.289 135 K C -0.172 176.264 176.600 -0.272 0.000 1.063 135 K CA -0.148 56.010 56.287 -0.215 0.000 0.967 135 K CB 0.877 33.189 32.500 -0.314 0.000 0.987 135 K HN 0.643 nan 8.250 nan 0.000 0.473 136 A N 5.965 128.661 122.820 -0.207 0.000 2.798 136 A HA 0.138 4.458 4.320 -0.001 0.000 0.316 136 A C -0.169 177.341 177.584 -0.124 0.000 1.506 136 A CA -0.576 51.385 52.037 -0.127 0.000 1.162 136 A CB -0.333 18.624 19.000 -0.072 0.000 1.138 136 A HN 0.568 nan 8.150 nan 0.000 0.532 137 H N 1.511 120.596 119.070 0.026 0.000 2.790 137 H HA 0.423 4.978 4.556 -0.001 0.000 0.358 137 H C 0.624 175.964 175.328 0.020 0.000 1.103 137 H CA 1.344 57.415 56.048 0.038 0.000 1.426 137 H CB 1.161 30.969 29.762 0.077 0.000 1.424 137 H HN 0.843 nan 8.280 nan 0.000 0.599 138 S N 0.575 116.361 115.700 0.143 0.000 2.627 138 S HA 0.194 4.663 4.470 -0.001 0.000 0.268 138 S C -0.241 174.387 174.600 0.046 0.000 1.130 138 S CA -0.685 57.557 58.200 0.070 0.000 0.819 138 S CB 0.930 64.145 63.200 0.024 0.000 1.100 138 S HN 0.719 nan 8.310 nan 0.000 0.465 139 T N -0.733 113.828 114.554 0.010 0.000 2.816 139 T HA 0.696 5.045 4.350 -0.001 0.000 0.282 139 T C 1.701 176.380 174.700 -0.035 0.000 0.993 139 T CA -0.176 61.909 62.100 -0.024 0.000 0.994 139 T CB 0.607 69.427 68.868 -0.080 0.000 1.025 139 T HN 1.607 nan 8.240 nan 0.000 0.529 140 A N 0.650 123.441 122.820 -0.049 0.000 1.902 140 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 140 A C 2.161 179.712 177.584 -0.056 0.000 1.181 140 A CA 1.541 53.551 52.037 -0.044 0.000 0.623 140 A CB -1.042 17.930 19.000 -0.046 0.000 0.818 140 A HN 0.837 nan 8.150 nan 0.000 0.443 141 L N -0.334 120.833 121.223 -0.093 0.000 2.046 141 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 141 L C 2.384 179.216 176.870 -0.063 0.000 1.077 141 L CA 2.776 57.558 54.840 -0.096 0.000 0.747 141 L CB -1.065 40.894 42.059 -0.167 0.000 0.896 141 L HN 0.333 nan 8.230 nan 0.000 0.432 142 T N -0.162 114.355 114.554 -0.061 0.000 2.833 142 T HA -0.122 4.228 4.350 -0.001 0.000 0.269 142 T C 1.874 176.563 174.700 -0.018 0.000 1.054 142 T CA 1.175 63.255 62.100 -0.034 0.000 1.135 142 T CB -0.401 68.452 68.868 -0.026 0.000 0.869 142 T HN 0.547 nan 8.240 nan 0.000 0.466 143 A N 2.118 124.929 122.820 -0.016 0.000 1.873 143 A HA -0.132 4.188 4.320 -0.001 0.000 0.215 143 A C 2.237 179.827 177.584 0.010 0.000 1.186 143 A CA 1.740 53.775 52.037 -0.002 0.000 0.616 143 A CB -0.517 18.480 19.000 -0.005 0.000 0.823 143 A HN 0.749 nan 8.150 nan 0.000 0.442 144 E N 0.002 120.203 120.200 0.001 0.000 2.106 144 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 144 E C 1.860 178.476 176.600 0.026 0.000 0.984 144 E CA 1.129 57.534 56.400 0.010 0.000 0.806 144 E CB -0.494 29.204 29.700 -0.003 0.000 0.750 144 E HN 0.539 nan 8.360 nan 0.000 0.458 145 L N 0.814 122.051 121.223 0.023 0.000 2.141 145 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 145 L C 2.736 179.660 176.870 0.091 0.000 1.094 145 L CA 0.877 55.745 54.840 0.047 0.000 0.763 145 L CB -0.416 41.660 42.059 0.028 0.000 0.908 145 L HN 0.296 nan 8.230 nan 0.000 0.437 146 A N 1.184 124.055 122.820 0.085 0.000 1.898 146 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 146 A C 2.287 179.993 177.584 0.204 0.000 1.181 146 A CA 1.822 53.952 52.037 0.156 0.000 0.620 146 A CB -0.358 18.687 19.000 0.076 0.000 0.819 146 A HN 0.510 nan 8.150 nan 0.000 0.442 147 K N -0.495 119.973 120.400 0.112 0.000 2.366 147 K HA -0.014 4.306 4.320 -0.001 0.000 0.198 147 K C 1.742 178.375 176.600 0.054 0.000 1.044 147 K CA 1.201 57.537 56.287 0.081 0.000 0.973 147 K CB -0.064 32.466 32.500 0.050 0.000 0.767 147 K HN 0.341 nan 8.250 nan 0.000 0.475 148 K N 1.482 121.919 120.400 0.062 0.000 2.243 148 K HA -0.021 4.298 4.320 -0.001 0.000 0.201 148 K C 0.439 177.064 176.600 0.041 0.000 1.051 148 K CA 0.761 57.074 56.287 0.044 0.000 0.970 148 K CB 0.094 32.622 32.500 0.046 0.000 0.755 148 K HN 0.127 nan 8.250 nan 0.000 0.465 149 N N 0.974 119.720 118.700 0.076 0.000 2.314 149 N HA 0.088 4.827 4.740 -0.001 0.000 0.200 149 N C 0.329 175.749 175.510 -0.151 0.000 1.135 149 N CA 0.835 53.910 53.050 0.042 0.000 0.835 149 N CB 0.687 39.304 38.487 0.218 0.000 0.989 149 N HN 0.436 nan 8.380 nan 0.000 0.478 168 E N 1.255 121.572 120.200 0.195 0.000 2.373 168 E HA 0.102 4.451 4.350 -0.001 0.000 0.267 168 E C -0.618 176.034 176.600 0.087 0.000 1.032 168 E CA -0.383 56.077 56.400 0.100 0.000 0.889 168 E CB 0.887 30.630 29.700 0.071 0.000 0.984 168 E HN 0.452 nan 8.360 nan 0.000 0.425 169 E N 4.508 124.740 120.200 0.053 0.000 2.290 169 E HA 0.103 4.453 4.350 -0.001 0.000 0.277 169 E C -2.062 174.544 176.600 0.011 0.000 1.035 169 E CA -1.810 54.611 56.400 0.034 0.000 0.873 169 E CB 0.666 30.381 29.700 0.025 0.000 1.029 169 E HN 0.197 nan 8.360 nan 0.000 0.419 170 P HA 0.022 nan 4.420 nan 0.000 0.289 170 P C 0.806 178.097 177.300 -0.016 0.000 1.299 170 P CA -0.251 62.839 63.100 -0.018 0.000 0.766 170 P CB 0.856 32.543 31.700 -0.022 0.000 1.226 171 L N -0.980 120.226 121.223 -0.029 0.000 2.012 171 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 171 L C 1.763 178.635 176.870 0.004 0.000 1.073 171 L CA 1.817 56.645 54.840 -0.021 0.000 0.748 171 L CB -1.469 40.562 42.059 -0.045 0.000 0.891 171 L HN 0.746 nan 8.230 nan 0.000 0.431 172 G N 0.319 109.129 108.800 0.016 0.000 2.182 172 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.248 172 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.248 172 G C 0.439 175.354 174.900 0.026 0.000 1.042 172 G CA 0.548 45.656 45.100 0.013 0.000 0.775 172 G HN 0.600 nan 8.290 nan 0.000 0.501 173 D N -0.679 119.756 120.400 0.059 0.000 2.301 173 D HA 0.045 4.684 4.640 -0.001 0.000 0.206 173 D C 1.518 177.858 176.300 0.066 0.000 0.979 173 D CA -0.041 54.003 54.000 0.074 0.000 0.874 173 D CB 0.031 40.910 40.800 0.131 0.000 0.968 173 D HN 0.520 nan 8.370 nan 0.000 0.510 174 L N 1.081 122.348 121.223 0.073 0.000 2.467 174 L HA 0.108 4.447 4.340 -0.001 0.000 0.270 174 L C 0.875 177.759 176.870 0.024 0.000 1.205 174 L CA -0.110 54.761 54.840 0.052 0.000 0.828 174 L CB 0.555 42.651 42.059 0.062 0.000 1.101 174 L HN -0.062 nan 8.230 nan 0.000 0.479 175 Q N 0.353 120.170 119.800 0.029 0.000 2.576 175 Q HA 0.291 4.631 4.340 -0.001 0.000 0.249 175 Q C 1.025 177.048 176.000 0.038 0.000 1.041 175 Q CA -0.632 55.181 55.803 0.017 0.000 0.928 175 Q CB 0.746 29.499 28.738 0.025 0.000 1.302 175 Q HN 0.573 nan 8.270 nan 0.000 0.504 176 T N -0.269 114.308 114.554 0.040 0.000 2.721 176 T HA -0.048 4.302 4.350 -0.001 0.000 0.268 176 T C 0.544 175.356 174.700 0.187 0.000 1.038 176 T CA 1.096 63.257 62.100 0.101 0.000 1.145 176 T CB 0.082 69.019 68.868 0.116 0.000 0.858 176 T HN 0.247 nan 8.240 nan 0.000 0.459 177 V N 0.952 120.967 119.914 0.169 0.000 2.623 177 V HA 0.453 4.572 4.120 -0.001 0.000 0.304 177 V C -0.611 175.559 176.094 0.127 0.000 1.054 177 V CA -0.818 61.607 62.300 0.209 0.000 0.882 177 V CB 2.252 34.191 31.823 0.194 0.000 1.002 177 V HN 0.088 nan 8.190 nan 0.000 0.424 178 T N 4.267 118.898 114.554 0.127 0.000 2.881 178 T HA 0.480 4.829 4.350 -0.001 0.000 0.290 178 T C -0.722 174.020 174.700 0.069 0.000 1.000 178 T CA -0.667 61.476 62.100 0.072 0.000 0.978 178 T CB 1.291 70.188 68.868 0.048 0.000 0.997 178 T HN 0.576 nan 8.240 nan 0.000 0.443 179 N N 3.267 121.985 118.700 0.029 0.000 2.407 179 N HA 0.518 5.257 4.740 -0.001 0.000 0.277 179 N C -1.237 174.234 175.510 -0.065 0.000 0.995 179 N CA -0.444 52.617 53.050 0.018 0.000 0.903 179 N CB 2.128 40.633 38.487 0.029 0.000 1.218 179 N HN 0.451 nan 8.380 nan 0.000 0.487 180 L N 1.617 122.771 121.223 -0.114 0.000 2.356 180 L HA 0.439 4.779 4.340 -0.001 0.000 0.277 180 L C 0.102 176.766 176.870 -0.344 0.000 0.996 180 L CA -0.759 53.879 54.840 -0.338 0.000 0.822 180 L CB 2.069 43.799 42.059 -0.547 0.000 1.256 180 L HN 0.281 nan 8.230 nan 0.000 0.413 181 K N 3.246 123.432 120.400 -0.357 0.000 2.414 181 K HA 0.394 4.714 4.320 -0.001 0.000 0.251 181 K C -1.117 175.338 176.600 -0.242 0.000 1.037 181 K CA -0.315 55.855 56.287 -0.196 0.000 0.980 181 K CB 0.251 32.692 32.500 -0.099 0.000 1.280 181 K HN 0.274 nan 8.250 nan 0.000 0.451 182 F N 4.418 124.363 119.950 -0.007 0.000 2.619 182 F HA 0.249 4.776 4.527 -0.001 0.000 0.350 182 F C 1.526 177.324 175.800 -0.003 0.000 1.259 182 F CA 0.785 58.781 58.000 -0.006 0.000 1.204 182 F CB 0.212 39.204 39.000 -0.012 0.000 1.556 182 F HN 0.928 nan 8.300 nan 0.000 0.650 183 G N 2.977 111.838 108.800 0.103 0.000 2.595 183 G HA2 -0.462 3.498 3.960 -0.001 0.000 0.297 183 G HA3 -0.462 3.498 3.960 -0.001 0.000 0.297 183 G C 0.844 175.776 174.900 0.054 0.000 1.181 183 G CA 0.643 45.786 45.100 0.072 0.000 0.963 183 G HN 0.576 nan 8.290 nan 0.000 0.541 184 N N 0.040 118.778 118.700 0.062 0.000 2.214 184 N HA 0.427 5.166 4.740 -0.001 0.000 0.214 184 N C 0.504 176.054 175.510 0.067 0.000 1.132 184 N CA 0.413 53.491 53.050 0.046 0.000 0.856 184 N CB 0.138 38.645 38.487 0.033 0.000 1.020 184 N HN 0.509 nan 8.380 nan 0.000 0.509 185 M N 1.398 121.064 119.600 0.110 0.000 2.047 185 M HA 0.335 4.815 4.480 -0.001 0.000 0.342 185 M C -1.144 175.251 176.300 0.159 0.000 1.058 185 M CA -0.397 54.991 55.300 0.147 0.000 0.991 185 M CB 0.542 33.235 32.600 0.155 0.000 1.474 185 M HN -0.157 nan 8.290 nan 0.000 0.419 186 K N 3.782 124.246 120.400 0.107 0.000 2.258 186 K HA 0.571 4.890 4.320 -0.001 0.000 0.284 186 K C -1.194 175.468 176.600 0.103 0.000 1.051 186 K CA -0.483 55.852 56.287 0.080 0.000 0.923 186 K CB 0.983 33.509 32.500 0.042 0.000 1.046 186 K HN 0.504 nan 8.250 nan 0.000 0.474 187 V N 2.850 122.839 119.914 0.125 0.000 2.531 187 V HA 0.262 4.381 4.120 -0.001 0.000 0.301 187 V C -0.526 175.651 176.094 0.139 0.000 1.034 187 V CA -0.846 61.543 62.300 0.149 0.000 0.865 187 V CB 1.640 33.624 31.823 0.270 0.000 0.995 187 V HN 0.793 nan 8.190 nan 0.000 0.424 188 E N 2.975 123.286 120.200 0.185 0.000 2.222 188 E HA 0.687 5.037 4.350 -0.001 0.000 0.267 188 E C -0.663 176.089 176.600 0.252 0.000 0.884 188 E CA -0.501 56.036 56.400 0.228 0.000 0.764 188 E CB 2.074 31.971 29.700 0.329 0.000 1.169 188 E HN 0.809 nan 8.360 nan 0.000 0.413 189 T N 1.494 116.185 114.554 0.228 0.000 2.823 189 T HA 0.593 4.942 4.350 -0.001 0.000 0.279 189 T C -0.909 173.993 174.700 0.337 0.000 0.998 189 T CA -0.745 61.500 62.100 0.241 0.000 0.994 189 T CB 0.805 69.768 68.868 0.158 0.000 0.960 189 T HN 0.366 nan 8.240 nan 0.000 0.448 190 F N 3.861 123.910 119.950 0.166 0.000 2.557 190 F HA 0.546 5.072 4.527 -0.001 0.000 0.316 190 F C -1.728 174.154 175.800 0.138 0.000 1.141 190 F CA -2.114 55.973 58.000 0.145 0.000 0.922 190 F CB 1.652 40.750 39.000 0.163 0.000 1.194 190 F HN 0.785 nan 8.300 nan 0.000 0.443 191 Y N 9.712 129.694 120.300 -0.530 0.000 2.477 191 Y HA 0.428 4.978 4.550 -0.001 0.000 0.349 191 Y C -1.815 173.431 175.900 -1.089 0.000 0.977 191 Y CA -2.854 54.904 58.100 -0.570 0.000 1.214 191 Y CB 0.880 39.156 38.460 -0.308 0.000 1.124 191 Y HN 0.474 nan 8.280 nan 0.000 0.521 192 P HA 0.201 nan 4.420 nan 0.000 0.231 192 P C 0.232 176.965 177.300 -0.945 0.000 1.168 192 P CA 1.426 63.846 63.100 -1.135 0.000 0.779 192 P CB 0.653 32.034 31.700 -0.532 0.000 0.844 193 G N -0.205 107.693 108.800 -1.503 0.000 2.343 193 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.465 193 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.465 193 G C -1.488 173.028 174.900 -0.639 0.000 1.282 193 G CA -0.998 43.475 45.100 -1.044 0.000 0.996 193 G HN 0.065 nan 8.290 nan 0.000 0.521 194 K N -0.003 120.205 120.400 -0.318 0.000 2.295 194 K HA 0.544 4.863 4.320 -0.001 0.000 0.270 194 K C 1.001 177.451 176.600 -0.249 0.000 1.011 194 K CA 0.670 56.780 56.287 -0.295 0.000 0.953 194 K CB 1.287 33.469 32.500 -0.530 0.000 0.956 194 K HN 1.119 nan 8.250 nan 0.000 0.477 195 G N 0.237 108.843 108.800 -0.324 0.000 3.507 195 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.162 195 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.162 195 G C 0.515 174.856 174.900 -0.931 0.000 1.230 195 G CA -0.137 44.558 45.100 -0.676 0.000 1.412 195 G HN 0.719 nan 8.290 nan 0.000 0.723 196 H N 1.318 119.516 119.070 -1.454 0.000 2.390 196 H HA 0.100 4.655 4.556 -0.001 0.000 0.298 196 H C 1.274 176.342 175.328 -0.433 0.000 1.106 196 H CA 2.735 58.148 56.048 -1.057 0.000 1.297 196 H CB -0.079 29.224 29.762 -0.764 0.000 1.375 196 H HN 0.627 nan 8.280 nan 0.000 0.509 197 T N -3.366 110.914 114.554 -0.457 0.000 2.754 197 T HA 0.178 4.527 4.350 -0.001 0.000 0.296 197 T C 0.836 175.474 174.700 -0.103 0.000 1.205 197 T CA -0.321 61.625 62.100 -0.256 0.000 1.009 197 T CB 1.482 70.148 68.868 -0.336 0.000 1.368 197 T HN 0.442 nan 8.240 nan 0.000 0.509 198 E N 0.263 120.455 120.200 -0.013 0.000 2.371 198 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 198 E C 0.857 177.409 176.600 -0.081 0.000 1.012 198 E CA 1.044 57.337 56.400 -0.179 0.000 0.860 198 E CB -0.128 29.449 29.700 -0.204 0.000 0.811 198 E HN 0.723 nan 8.360 nan 0.000 0.502 199 D N 1.469 121.831 120.400 -0.063 0.000 2.407 199 D HA -0.102 4.538 4.640 -0.001 0.000 0.208 199 D C -0.054 176.260 176.300 0.023 0.000 1.083 199 D CA -0.397 53.566 54.000 -0.062 0.000 0.844 199 D CB -0.758 39.998 40.800 -0.075 0.000 0.967 199 D HN 0.337 nan 8.370 nan 0.000 0.506 200 N N 1.645 120.334 118.700 -0.019 0.000 2.356 200 N HA 0.031 4.771 4.740 -0.001 0.000 0.252 200 N C 0.420 175.949 175.510 0.031 0.000 1.241 200 N CA 0.015 53.029 53.050 -0.060 0.000 0.861 200 N CB 0.691 39.027 38.487 -0.251 0.000 1.075 200 N HN 0.322 nan 8.380 nan 0.000 0.461 201 I N -1.924 118.670 120.570 0.039 0.000 3.042 201 I HA 0.668 4.837 4.170 -0.001 0.000 0.310 201 I C -0.345 175.806 176.117 0.056 0.000 1.117 201 I CA -1.394 59.940 61.300 0.057 0.000 1.003 201 I CB 1.971 40.031 38.000 0.101 0.000 1.228 201 I HN 0.424 nan 8.210 nan 0.000 0.443 202 V N 1.926 121.902 119.914 0.103 0.000 2.919 202 V HA 0.797 4.916 4.120 -0.001 0.000 0.316 202 V C -0.526 175.688 176.094 0.199 0.000 1.077 202 V CA -0.669 61.721 62.300 0.150 0.000 0.977 202 V CB 1.674 33.625 31.823 0.213 0.000 1.039 202 V HN 0.650 nan 8.190 nan 0.000 0.441 203 V N 2.980 122.992 119.914 0.163 0.000 2.555 203 V HA 0.530 4.650 4.120 -0.001 0.000 0.302 203 V C -0.842 175.357 176.094 0.176 0.000 1.038 203 V CA -0.361 62.036 62.300 0.162 0.000 0.887 203 V CB 1.810 33.686 31.823 0.089 0.000 0.991 203 V HN 1.065 nan 8.190 nan 0.000 0.434 204 W N 6.392 127.651 121.300 -0.068 0.000 2.739 204 W HA 0.710 5.369 4.660 -0.001 0.000 0.331 204 W C -1.995 174.471 176.519 -0.088 0.000 1.049 204 W CA -0.649 56.570 57.345 -0.210 0.000 1.234 204 W CB 1.709 30.838 29.460 -0.552 0.000 1.404 204 W HN 0.467 nan 8.180 nan 0.000 0.477 210 Q N -0.279 119.405 119.800 -0.193 0.000 2.297 210 Q HA 0.055 4.394 4.340 -0.001 0.000 0.204 210 Q C 0.088 175.782 176.000 -0.511 0.000 0.962 210 Q CA 1.049 56.658 55.803 -0.323 0.000 0.879 210 Q CB -0.031 28.470 28.738 -0.394 0.000 0.947 210 Q HN 0.476 nan 8.270 nan 0.000 0.462 216 I N 1.040 121.192 120.570 -0.697 0.000 2.354 216 I HA 0.405 4.575 4.170 -0.001 0.000 0.292 216 I C -0.605 175.326 176.117 -0.311 0.000 0.989 216 I CA -0.998 60.092 61.300 -0.350 0.000 1.188 216 I CB 1.705 39.545 38.000 -0.266 0.000 1.342 216 I HN -0.046 nan 8.210 nan 0.000 0.457 217 L N 8.238 129.454 121.223 -0.011 0.000 2.313 217 L HA 0.498 4.838 4.340 -0.001 0.000 0.283 217 L C -0.741 176.166 176.870 0.061 0.000 1.013 217 L CA -0.353 54.570 54.840 0.139 0.000 0.816 217 L CB 1.688 43.914 42.059 0.279 0.000 1.236 217 L HN 0.296 nan 8.230 nan 0.000 0.419 218 V N 6.329 126.273 119.914 0.050 0.000 2.304 218 V HA 0.314 4.434 4.120 -0.001 0.000 0.262 218 V C 1.300 177.423 176.094 0.049 0.000 1.061 218 V CA 0.257 62.568 62.300 0.019 0.000 0.872 218 V CB 0.433 32.251 31.823 -0.008 0.000 1.077 218 V HN 0.997 nan 8.190 nan 0.000 0.480 219 G N 3.082 111.912 108.800 0.051 0.000 2.484 219 G HA2 0.328 4.288 3.960 -0.001 0.000 0.218 219 G HA3 0.328 4.288 3.960 -0.001 0.000 0.218 219 G C 0.966 175.877 174.900 0.017 0.000 1.130 219 G CA 0.754 45.893 45.100 0.064 0.000 0.784 219 G HN 1.256 nan 8.290 nan 0.000 0.543 220 G N -1.008 107.779 108.800 -0.023 0.000 2.601 220 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.252 220 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.252 220 G C 0.866 175.699 174.900 -0.112 0.000 1.294 220 G CA 0.090 45.150 45.100 -0.068 0.000 0.912 220 G HN 0.676 nan 8.290 nan 0.000 0.574 221 C N 0.001 119.173 119.300 -0.214 0.000 2.525 221 C HA 0.231 4.691 4.460 -0.001 0.000 0.279 221 C C 2.667 177.516 174.990 -0.234 0.000 1.437 221 C CA 1.007 59.815 59.018 -0.349 0.000 1.704 221 C CB -1.675 25.558 27.740 -0.845 0.000 1.672 221 C HN 0.604 nan 8.230 nan 0.000 0.582 222 L N 0.372 121.537 121.223 -0.096 0.000 2.418 222 L HA 0.219 4.558 4.340 -0.001 0.000 0.218 222 L C 0.517 177.602 176.870 0.358 0.000 1.125 222 L CA 1.417 56.294 54.840 0.062 0.000 0.835 222 L CB 0.196 42.229 42.059 -0.043 0.000 0.953 222 L HN 0.123 nan 8.230 nan 0.000 0.454 223 V N 0.583 120.620 119.914 0.205 0.000 2.604 223 V HA 0.458 4.578 4.120 -0.001 0.000 0.305 223 V C -0.360 175.831 176.094 0.163 0.000 1.043 223 V CA -1.030 61.386 62.300 0.192 0.000 0.888 223 V CB 1.714 33.618 31.823 0.136 0.000 0.995 223 V HN -0.084 nan 8.190 nan 0.000 0.429 224 K N 1.928 122.423 120.400 0.158 0.000 2.118 224 K HA 0.565 4.884 4.320 -0.001 0.000 0.254 224 K C 0.302 177.019 176.600 0.194 0.000 0.961 224 K CA -0.372 56.015 56.287 0.167 0.000 0.876 224 K CB 1.917 34.491 32.500 0.123 0.000 1.077 224 K HN 0.866 nan 8.250 nan 0.000 0.440 225 S N -0.439 115.366 115.700 0.175 0.000 2.589 225 S HA -0.024 4.445 4.470 -0.001 0.000 0.265 225 S C 1.400 176.071 174.600 0.119 0.000 1.342 225 S CA 0.031 58.308 58.200 0.129 0.000 1.005 225 S CB 0.803 64.063 63.200 0.100 0.000 0.909 225 S HN 0.607 nan 8.310 nan 0.000 0.555 226 T N 0.716 115.263 114.554 -0.013 0.000 2.737 226 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 226 T C 1.648 176.135 174.700 -0.354 0.000 1.040 226 T CA 2.005 63.968 62.100 -0.228 0.000 1.142 226 T CB -0.957 67.826 68.868 -0.142 0.000 0.861 226 T HN 0.913 nan 8.240 nan 0.000 0.456 227 S N -0.233 115.400 115.700 -0.111 0.000 2.557 227 S HA 0.631 5.101 4.470 -0.001 0.000 0.223 227 S C 0.627 175.262 174.600 0.059 0.000 0.969 227 S CA -0.044 58.122 58.200 -0.055 0.000 0.927 227 S CB 0.121 63.307 63.200 -0.023 0.000 0.806 227 S HN 0.560 nan 8.310 nan 0.000 0.489 228 A N 1.676 124.587 122.820 0.152 0.000 2.440 228 A HA 0.502 4.822 4.320 -0.001 0.000 0.251 228 A C 0.789 178.507 177.584 0.223 0.000 1.089 228 A CA -0.397 51.750 52.037 0.183 0.000 0.779 228 A CB 0.331 19.441 19.000 0.184 0.000 1.022 228 A HN 0.503 nan 8.150 nan 0.000 0.492 229 K N 0.681 121.148 120.400 0.112 0.000 2.402 229 K HA 0.123 4.443 4.320 -0.001 0.000 0.204 229 K C -0.543 176.071 176.600 0.022 0.000 1.056 229 K CA -0.092 56.235 56.287 0.068 0.000 1.069 229 K CB 0.628 33.161 32.500 0.054 0.000 0.888 229 K HN 0.741 nan 8.250 nan 0.000 0.546 230 D N 0.578 120.998 120.400 0.034 0.000 2.350 230 D HA 0.212 4.851 4.640 -0.001 0.000 0.245 230 D C 0.598 176.919 176.300 0.036 0.000 1.036 230 D CA -0.376 53.641 54.000 0.028 0.000 0.848 230 D CB 1.934 42.760 40.800 0.043 0.000 1.307 230 D HN -0.093 nan 8.370 nan 0.000 0.469 231 L N 2.176 123.417 121.223 0.029 0.000 2.418 231 L HA 0.214 4.554 4.340 -0.001 0.000 0.218 231 L C 1.457 178.473 176.870 0.243 0.000 1.125 231 L CA 0.645 55.523 54.840 0.064 0.000 0.835 231 L CB -0.399 41.639 42.059 -0.036 0.000 0.953 231 L HN 0.713 nan 8.230 nan 0.000 0.454 232 G N 0.365 109.278 108.800 0.188 0.000 2.627 232 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.214 232 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.214 232 G C -0.338 174.710 174.900 0.247 0.000 1.331 232 G CA -0.437 44.796 45.100 0.222 0.000 0.891 232 G HN 0.212 nan 8.290 nan 0.000 0.539 233 N N 0.233 119.094 118.700 0.268 0.000 2.440 233 N HA 0.200 4.939 4.740 -0.001 0.000 0.265 233 N C 1.320 176.962 175.510 0.220 0.000 1.239 233 N CA 0.803 53.979 53.050 0.210 0.000 0.909 233 N CB 0.944 39.538 38.487 0.179 0.000 1.066 233 N HN 1.452 nan 8.380 nan 0.000 0.474 234 V N 1.528 121.535 119.914 0.155 0.000 3.176 234 V HA 0.363 4.483 4.120 -0.001 0.000 0.332 234 V C 1.642 177.764 176.094 0.047 0.000 1.414 234 V CA 0.227 62.608 62.300 0.135 0.000 1.133 234 V CB -0.233 31.697 31.823 0.178 0.000 1.088 234 V HN 0.570 nan 8.190 nan 0.000 0.473 235 A N 0.612 123.455 122.820 0.038 0.000 1.969 235 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 235 A C 1.619 179.188 177.584 -0.026 0.000 1.169 235 A CA 1.950 53.992 52.037 0.008 0.000 0.635 235 A CB -0.292 18.722 19.000 0.024 0.000 0.810 235 A HN 0.571 nan 8.150 nan 0.000 0.445 236 D N -0.705 119.689 120.400 -0.010 0.000 2.402 236 D HA 0.419 5.059 4.640 -0.001 0.000 0.216 236 D C 0.488 176.727 176.300 -0.101 0.000 1.128 236 D CA 0.561 54.545 54.000 -0.027 0.000 0.833 236 D CB 0.340 41.193 40.800 0.089 0.000 0.971 236 D HN 0.412 nan 8.370 nan 0.000 0.503 237 A N 0.141 122.883 122.820 -0.130 0.000 2.252 237 A HA 0.534 4.853 4.320 -0.001 0.000 0.305 237 A C -0.994 176.489 177.584 -0.169 0.000 1.097 237 A CA -0.385 51.602 52.037 -0.082 0.000 0.849 237 A CB 0.611 19.623 19.000 0.021 0.000 1.142 237 A HN 0.063 nan 8.150 nan 0.000 0.499 238 Y N 1.060 121.357 120.300 -0.005 0.000 2.748 238 Y HA 0.291 4.840 4.550 -0.001 0.000 0.359 238 Y C 1.138 177.140 175.900 0.171 0.000 1.030 238 Y CA -0.647 57.484 58.100 0.052 0.000 1.169 238 Y CB 0.666 39.129 38.460 0.005 0.000 1.127 238 Y HN 0.293 nan 8.280 nan 0.000 0.644 239 V N 0.642 120.735 119.914 0.298 0.000 2.370 239 V HA -0.377 3.742 4.120 -0.001 0.000 0.252 239 V C 2.123 178.372 176.094 0.259 0.000 1.068 239 V CA 2.532 65.042 62.300 0.350 0.000 1.061 239 V CB -0.269 31.669 31.823 0.191 0.000 0.656 239 V HN 0.661 nan 8.190 nan 0.000 0.455 240 N N -0.024 118.792 118.700 0.193 0.000 2.250 240 N HA -0.134 4.605 4.740 -0.001 0.000 0.181 240 N C 1.800 177.405 175.510 0.159 0.000 1.017 240 N CA 1.352 54.487 53.050 0.142 0.000 0.866 240 N CB -0.052 38.498 38.487 0.105 0.000 0.985 240 N HN 0.551 nan 8.380 nan 0.000 0.429 241 E N -1.231 119.089 120.200 0.200 0.000 2.299 241 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 241 E C 1.079 177.789 176.600 0.184 0.000 0.998 241 E CA 0.032 56.518 56.400 0.144 0.000 0.851 241 E CB -0.105 29.650 29.700 0.093 0.000 0.795 241 E HN 0.406 nan 8.360 nan 0.000 0.492 242 W N 1.542 122.862 121.300 0.034 0.000 2.302 242 W HA -0.265 4.394 4.660 -0.001 0.000 0.320 242 W C 2.075 178.590 176.519 -0.006 0.000 1.241 242 W CA 1.888 59.243 57.345 0.016 0.000 1.264 242 W CB -0.796 28.688 29.460 0.040 0.000 1.154 242 W HN 0.015 nan 8.180 nan 0.000 0.483 243 S N -0.321 115.530 115.700 0.252 0.000 2.370 243 S HA -0.198 4.272 4.470 -0.001 0.000 0.226 243 S C 1.737 176.397 174.600 0.099 0.000 1.033 243 S CA 2.176 60.440 58.200 0.107 0.000 1.011 243 S CB -0.755 62.463 63.200 0.030 0.000 0.852 243 S HN 0.277 nan 8.310 nan 0.000 0.457 244 T N 1.950 116.556 114.554 0.085 0.000 2.821 244 T HA -0.040 4.310 4.350 -0.001 0.000 0.267 244 T C 2.141 176.855 174.700 0.024 0.000 1.046 244 T CA 1.372 63.496 62.100 0.040 0.000 1.139 244 T CB -0.325 68.555 68.868 0.021 0.000 0.871 244 T HN 0.352 nan 8.240 nan 0.000 0.454 245 S N 1.131 116.847 115.700 0.027 0.000 2.368 245 S HA 0.041 4.510 4.470 -0.001 0.000 0.225 245 S C 2.024 176.639 174.600 0.026 0.000 1.030 245 S CA 0.808 58.980 58.200 -0.047 0.000 0.999 245 S CB -0.354 62.773 63.200 -0.121 0.000 0.844 245 S HN 0.428 nan 8.310 nan 0.000 0.459 246 I N 1.546 122.189 120.570 0.121 0.000 2.315 246 I HA -0.131 4.038 4.170 -0.001 0.000 0.248 246 I C 2.475 178.640 176.117 0.080 0.000 1.117 246 I CA 0.976 62.354 61.300 0.131 0.000 1.404 246 I CB -0.287 37.813 38.000 0.167 0.000 1.071 246 I HN 0.212 nan 8.210 nan 0.000 0.419 247 E N 0.848 121.080 120.200 0.054 0.000 2.110 247 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 247 E C 1.806 178.414 176.600 0.012 0.000 0.988 247 E CA 0.941 57.357 56.400 0.026 0.000 0.804 247 E CB -0.393 29.317 29.700 0.015 0.000 0.745 247 E HN 0.505 nan 8.360 nan 0.000 0.458 248 N N 0.505 119.220 118.700 0.025 0.000 2.166 248 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 248 N C 2.017 177.559 175.510 0.054 0.000 1.019 248 N CA 0.718 53.796 53.050 0.046 0.000 0.856 248 N CB -0.274 38.260 38.487 0.078 0.000 0.993 248 N HN 0.016 nan 8.380 nan 0.000 0.426 249 V N 1.622 121.600 119.914 0.106 0.000 2.307 249 V HA -0.139 3.980 4.120 -0.001 0.000 0.245 249 V C 2.404 178.478 176.094 -0.034 0.000 1.045 249 V CA 1.088 63.450 62.300 0.103 0.000 1.024 249 V CB -0.511 31.442 31.823 0.216 0.000 0.651 249 V HN 0.210 nan 8.190 nan 0.000 0.449 250 L N -0.508 120.719 121.223 0.006 0.000 2.079 250 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 250 L C 2.525 179.343 176.870 -0.087 0.000 1.081 250 L CA 1.708 56.540 54.840 -0.013 0.000 0.752 250 L CB -0.530 41.536 42.059 0.012 0.000 0.896 250 L HN 0.292 nan 8.230 nan 0.000 0.433 251 K N -0.668 119.660 120.400 -0.120 0.000 2.167 251 K HA -0.122 4.197 4.320 -0.001 0.000 0.203 251 K C 2.250 178.680 176.600 -0.284 0.000 1.052 251 K CA 0.706 56.900 56.287 -0.156 0.000 0.956 251 K CB 0.008 32.436 32.500 -0.120 0.000 0.735 251 K HN 0.154 nan 8.250 nan 0.000 0.451 252 R N -0.060 120.151 120.500 -0.482 0.000 2.080 252 R HA -0.015 4.324 4.340 -0.001 0.000 0.222 252 R C -0.180 175.556 176.300 -0.940 0.000 1.107 252 R CA 0.865 56.452 56.100 -0.855 0.000 0.980 252 R CB 0.300 29.732 30.300 -1.447 0.000 0.879 252 R HN 0.016 nan 8.270 nan 0.000 0.439 253 Y N 1.128 121.143 120.300 -0.474 0.000 2.369 253 Y HA 0.411 4.960 4.550 -0.001 0.000 0.337 253 Y C -0.340 175.380 175.900 -0.300 0.000 0.961 253 Y CA -0.872 56.857 58.100 -0.618 0.000 1.186 253 Y CB 1.074 38.896 38.460 -1.064 0.000 1.139 253 Y HN -0.144 nan 8.280 nan 0.000 0.494 254 R N 2.152 122.623 120.500 -0.048 0.000 2.598 254 R HA 0.385 4.724 4.340 -0.001 0.000 0.279 254 R C -0.264 176.108 176.300 0.120 0.000 0.984 254 R CA -0.959 55.155 56.100 0.023 0.000 0.999 254 R CB 0.741 31.041 30.300 0.000 0.000 1.114 254 R HN 0.678 nan 8.270 nan 0.000 0.493 255 N N 1.110 119.881 118.700 0.119 0.000 2.746 255 N HA -0.176 4.564 4.740 -0.001 0.000 0.250 255 N C -0.865 174.787 175.510 0.237 0.000 1.055 255 N CA 0.665 53.803 53.050 0.148 0.000 0.699 255 N CB -1.041 37.526 38.487 0.134 0.000 0.919 255 N HN 0.567 nan 8.380 nan 0.000 0.548 256 I N 0.803 121.514 120.570 0.235 0.000 2.452 256 I HA 0.037 4.207 4.170 -0.001 0.000 0.287 256 I C 1.661 177.884 176.117 0.176 0.000 1.079 256 I CA -0.297 61.188 61.300 0.308 0.000 1.387 256 I CB 0.588 38.749 38.000 0.269 0.000 1.404 256 I HN 0.118 nan 8.210 nan 0.000 0.522 257 N N 4.788 123.566 118.700 0.130 0.000 2.178 257 N HA 0.105 4.845 4.740 -0.001 0.000 0.189 257 N C 0.299 175.833 175.510 0.041 0.000 1.048 257 N CA 0.733 53.818 53.050 0.057 0.000 0.855 257 N CB 0.099 38.595 38.487 0.016 0.000 1.028 257 N HN 0.672 nan 8.380 nan 0.000 0.441 258 A N 0.453 123.282 122.820 0.016 0.000 2.355 258 A HA 0.681 5.000 4.320 -0.001 0.000 0.324 258 A C -0.922 176.677 177.584 0.025 0.000 1.117 258 A CA -0.453 51.587 52.037 0.005 0.000 0.785 258 A CB 1.713 20.692 19.000 -0.036 0.000 1.254 258 A HN -0.035 nan 8.150 nan 0.000 0.453 259 V N 1.985 121.918 119.914 0.033 0.000 2.483 259 V HA 0.380 4.500 4.120 -0.001 0.000 0.297 259 V C -0.568 175.539 176.094 0.023 0.000 1.027 259 V CA -0.543 61.787 62.300 0.050 0.000 0.855 259 V CB 1.672 33.544 31.823 0.082 0.000 0.995 259 V HN 0.656 nan 8.190 nan 0.000 0.424 260 V N 7.961 127.880 119.914 0.008 0.000 2.364 260 V HA 0.372 4.492 4.120 -0.001 0.000 0.272 260 V C -1.853 174.237 176.094 -0.007 0.000 1.036 260 V CA -1.479 60.812 62.300 -0.015 0.000 0.880 260 V CB 1.484 33.278 31.823 -0.050 0.000 0.991 260 V HN 0.713 nan 8.190 nan 0.000 0.460 261 P HA 0.197 nan 4.420 nan 0.000 0.276 261 P C 0.958 178.223 177.300 -0.059 0.000 1.261 261 P CA -0.183 62.925 63.100 0.013 0.000 0.800 261 P CB 1.386 33.120 31.700 0.056 0.000 1.066 262 G N -0.215 108.524 108.800 -0.101 0.000 2.443 262 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.219 262 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.219 262 G C 0.446 174.976 174.900 -0.617 0.000 1.131 262 G CA 0.701 45.598 45.100 -0.338 0.000 0.775 262 G HN 0.629 nan 8.290 nan 0.000 0.547 263 H N -1.240 117.861 119.070 0.052 0.000 2.974 263 H HA 0.510 5.065 4.556 -0.001 0.000 0.366 263 H C 0.445 175.815 175.328 0.071 0.000 1.155 263 H CA -0.199 55.898 56.048 0.081 0.000 1.186 263 H CB 1.569 31.401 29.762 0.116 0.000 1.799 263 H HN 0.531 nan 8.280 nan 0.000 0.541 264 G N 1.879 110.779 108.800 0.167 0.000 2.525 264 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.685 264 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.685 264 G C -0.517 174.422 174.900 0.065 0.000 1.290 264 G CA -0.868 44.299 45.100 0.111 0.000 0.915 264 G HN 0.474 nan 8.290 nan 0.000 0.548 278 G N 2.088 110.894 108.800 0.011 0.000 3.166 278 G HA2 0.834 4.793 3.960 -0.001 0.000 0.267 278 G HA3 0.834 4.793 3.960 -0.001 0.000 0.267 278 G C -1.355 173.559 174.900 0.024 0.000 1.256 278 G CA 0.335 45.443 45.100 0.014 0.000 0.859 278 G HN 0.848 nan 8.290 nan 0.000 0.590 279 D N -1.503 118.917 120.400 0.033 0.000 2.726 279 D HA 0.280 4.919 4.640 -0.001 0.000 0.241 279 D C 1.304 177.644 176.300 0.067 0.000 1.150 279 D CA -0.664 53.364 54.000 0.047 0.000 1.089 279 D CB 0.815 41.639 40.800 0.039 0.000 1.260 279 D HN 0.410 nan 8.370 nan 0.000 0.637 280 K N -0.622 119.823 120.400 0.076 0.000 2.286 280 K HA -0.121 4.199 4.320 -0.001 0.000 0.203 280 K C 1.859 178.505 176.600 0.076 0.000 1.045 280 K CA 1.535 57.873 56.287 0.085 0.000 0.935 280 K CB -0.849 31.698 32.500 0.080 0.000 0.737 280 K HN 0.530 nan 8.250 nan 0.000 0.460 281 G N 1.191 110.029 108.800 0.062 0.000 2.470 281 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 281 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 281 G C 1.386 176.343 174.900 0.095 0.000 1.121 281 G CA 0.468 45.605 45.100 0.063 0.000 0.766 281 G HN 0.227 nan 8.290 nan 0.000 0.553 282 L N -0.355 120.926 121.223 0.097 0.000 2.141 282 L HA 0.030 4.370 4.340 -0.001 0.000 0.209 282 L C 2.817 179.772 176.870 0.141 0.000 1.094 282 L CA 0.452 55.373 54.840 0.134 0.000 0.763 282 L CB -0.364 41.761 42.059 0.109 0.000 0.908 282 L HN 0.222 nan 8.230 nan 0.000 0.437 283 L N -0.518 120.773 121.223 0.114 0.000 2.044 283 L HA -0.191 4.148 4.340 -0.001 0.000 0.205 283 L C 2.492 179.406 176.870 0.073 0.000 1.075 283 L CA 1.074 55.975 54.840 0.100 0.000 0.747 283 L CB -0.391 41.729 42.059 0.102 0.000 0.903 283 L HN 0.234 nan 8.230 nan 0.000 0.435 284 L N -1.049 120.220 121.223 0.077 0.000 2.093 284 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 284 L C 2.693 179.603 176.870 0.067 0.000 1.085 284 L CA 1.049 55.924 54.840 0.058 0.000 0.755 284 L CB -0.751 41.343 42.059 0.059 0.000 0.904 284 L HN 0.318 nan 8.230 nan 0.000 0.435 285 H N 0.223 119.294 119.070 0.001 0.000 2.353 285 H HA -0.140 4.416 4.556 -0.001 0.000 0.300 285 H C 2.133 177.440 175.328 -0.036 0.000 1.090 285 H CA 2.071 58.113 56.048 -0.011 0.000 1.327 285 H CB -0.163 29.600 29.762 0.001 0.000 1.383 285 H HN 0.095 nan 8.280 nan 0.000 0.508 286 T N 0.998 115.460 114.554 -0.153 0.000 2.833 286 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 286 T C 2.257 176.783 174.700 -0.290 0.000 1.054 286 T CA 1.226 63.170 62.100 -0.261 0.000 1.135 286 T CB -0.236 68.579 68.868 -0.090 0.000 0.869 286 T HN 0.249 nan 8.240 nan 0.000 0.466 287 L N 0.902 122.026 121.223 -0.165 0.000 2.083 287 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 287 L C 2.417 179.193 176.870 -0.156 0.000 1.083 287 L CA 1.101 55.856 54.840 -0.142 0.000 0.752 287 L CB -0.516 41.508 42.059 -0.058 0.000 0.899 287 L HN 0.185 nan 8.230 nan 0.000 0.433 288 D N 0.107 120.418 120.400 -0.149 0.000 2.144 288 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 288 D C 2.377 178.571 176.300 -0.178 0.000 0.978 288 D CA 1.086 55.010 54.000 -0.125 0.000 0.833 288 D CB -0.047 40.714 40.800 -0.066 0.000 0.961 288 D HN 0.313 nan 8.370 nan 0.000 0.470 289 L N 0.248 121.298 121.223 -0.289 0.000 2.141 289 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 289 L C 2.416 179.130 176.870 -0.259 0.000 1.094 289 L CA 0.499 55.169 54.840 -0.284 0.000 0.763 289 L CB -0.211 41.624 42.059 -0.373 0.000 0.908 289 L HN 0.005 nan 8.230 nan 0.000 0.437 290 L N -0.762 120.279 121.223 -0.303 0.000 2.313 290 L HA -0.049 4.290 4.340 -0.001 0.000 0.214 290 L C 1.421 178.199 176.870 -0.154 0.000 1.119 290 L CA 0.391 55.062 54.840 -0.282 0.000 0.809 290 L CB -0.212 41.627 42.059 -0.367 0.000 0.933 290 L HN 0.155 nan 8.230 nan 0.000 0.449 291 K N 0.000 120.326 120.400 -0.123 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 291 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 291 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543