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 3fcz_1_B DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSF XXXXAVPSSG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD AIITHAHADR IGGIKTLKER DATA SEQUENCE XGIKAHSTAL TAELAKKNGX XXXXXXXXXX XXXXXYEEPL GDLQTVTNLK DATA SEQUENCE FGNMKVETFY PGKGHTEDNI VVWLXXXPQY XXXNILVGGC LVKSTSAKDL DATA SEQUENCE GNVADAYVNE WSTSIENVSK RYRNINAVVP SHGEXXXXXX 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 0.000 176.565 176.600 -0.058 0.000 0.988 32 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 32 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 33 T N -1.284 113.223 114.554 -0.078 0.000 2.916 33 T HA 0.753 5.133 4.350 0.050 0.000 0.298 33 T C -0.906 173.811 174.700 0.029 0.000 1.031 33 T CA -0.907 61.186 62.100 -0.012 0.000 0.993 33 T CB 1.556 70.441 68.868 0.029 0.000 1.045 33 T HN 0.440 nan 8.240 nan 0.000 0.454 34 V N 3.845 123.799 119.914 0.068 0.000 2.540 34 V HA 0.754 4.904 4.120 0.050 0.000 0.302 34 V C -0.377 175.786 176.094 0.115 0.000 1.035 34 V CA -0.932 61.429 62.300 0.101 0.000 0.873 34 V CB 1.555 33.416 31.823 0.063 0.000 0.992 34 V HN 1.066 nan 8.190 nan 0.000 0.428 35 I N 5.062 125.719 120.570 0.146 0.000 2.610 35 I HA 0.664 4.864 4.170 0.050 0.000 0.289 35 I C -1.300 174.861 176.117 0.073 0.000 1.163 35 I CA -0.459 60.898 61.300 0.096 0.000 1.044 35 I CB 1.908 39.959 38.000 0.086 0.000 1.251 35 I HN 0.731 nan 8.210 nan 0.000 0.424 36 K N 4.773 125.199 120.400 0.044 0.000 2.395 36 K HA 0.479 4.830 4.320 0.050 0.000 0.245 36 K C -0.944 175.662 176.600 0.011 0.000 1.017 36 K CA -0.661 55.648 56.287 0.036 0.000 0.852 36 K CB 1.300 33.826 32.500 0.045 0.000 1.311 36 K HN 0.719 nan 8.250 nan 0.000 0.452 37 N N -0.014 118.691 118.700 0.008 0.000 2.317 37 N HA -0.054 4.716 4.740 0.050 0.000 0.245 37 N C -0.095 175.414 175.510 -0.002 0.000 1.294 37 N CA -0.142 52.904 53.050 -0.006 0.000 0.924 37 N CB 0.170 38.654 38.487 -0.005 0.000 1.186 37 N HN 0.694 nan 8.380 nan 0.000 0.495 38 E N -1.757 118.438 120.200 -0.008 0.000 2.351 38 E HA 0.180 4.560 4.350 0.050 0.000 0.236 38 E C -0.554 176.044 176.600 -0.003 0.000 1.341 38 E CA -0.071 56.325 56.400 -0.006 0.000 1.579 38 E CB -0.830 28.864 29.700 -0.010 0.000 1.393 38 E HN 0.659 nan 8.360 nan 0.000 0.438 39 T N -2.509 112.046 114.554 0.002 0.000 3.010 39 T HA 0.282 4.662 4.350 0.050 0.000 0.253 39 T C 1.244 175.949 174.700 0.007 0.000 0.939 39 T CA 0.057 62.159 62.100 0.003 0.000 0.910 39 T CB 0.858 69.729 68.868 0.004 0.000 1.226 39 T HN 0.231 nan 8.240 nan 0.000 0.508 40 G N 1.713 110.521 108.800 0.013 0.000 2.234 40 G HA2 -0.358 3.632 3.960 0.050 0.000 0.235 40 G HA3 -0.358 3.632 3.960 0.050 0.000 0.235 40 G C 1.264 176.182 174.900 0.030 0.000 0.997 40 G CA 1.334 46.446 45.100 0.019 0.000 0.623 40 G HN 0.668 nan 8.290 nan 0.000 0.514 41 T N -0.556 114.016 114.554 0.030 0.000 2.635 41 T HA 0.140 4.520 4.350 0.050 0.000 0.267 41 T C 1.332 176.076 174.700 0.073 0.000 1.040 41 T CA 1.506 63.633 62.100 0.044 0.000 1.156 41 T CB 0.031 68.924 68.868 0.042 0.000 0.863 41 T HN 0.649 nan 8.240 nan 0.000 0.430 42 I N 0.716 121.327 120.570 0.069 0.000 2.441 42 I HA 0.548 4.748 4.170 0.050 0.000 0.295 42 I C -0.329 175.838 176.117 0.084 0.000 0.994 42 I CA -0.759 60.595 61.300 0.091 0.000 1.144 42 I CB 2.124 40.170 38.000 0.077 0.000 1.314 42 I HN 0.194 nan 8.210 nan 0.000 0.445 43 S N 6.876 122.642 115.700 0.111 0.000 2.541 43 S HA 0.779 5.280 4.470 0.050 0.000 0.280 43 S C -0.876 173.818 174.600 0.155 0.000 1.112 43 S CA -0.642 57.625 58.200 0.111 0.000 0.925 43 S CB 1.303 64.561 63.200 0.096 0.000 1.067 43 S HN 0.538 nan 8.310 nan 0.000 0.479 44 I N 0.719 121.400 120.570 0.185 0.000 2.689 44 I HA 0.887 5.087 4.170 0.050 0.000 0.299 44 I C -0.494 175.860 176.117 0.396 0.000 1.059 44 I CA -0.541 60.939 61.300 0.299 0.000 1.055 44 I CB 1.954 40.131 38.000 0.295 0.000 1.243 44 I HN 0.571 nan 8.210 nan 0.000 0.425 48 L N 1.085 121.951 121.223 -0.594 0.000 2.766 48 L HA 0.466 4.837 4.340 0.050 0.000 0.241 48 L C 0.152 176.835 176.870 -0.311 0.000 1.080 48 L CA -0.066 54.562 54.840 -0.353 0.000 0.909 48 L CB 0.461 42.351 42.059 -0.281 0.000 1.277 48 L HN 0.447 nan 8.230 nan 0.000 0.510 49 N N -0.600 117.878 118.700 -0.370 0.000 2.774 49 N HA 0.161 4.932 4.740 0.050 0.000 0.264 49 N C -0.146 175.285 175.510 -0.133 0.000 1.415 49 N CA -0.566 52.350 53.050 -0.223 0.000 0.815 49 N CB 1.733 40.025 38.487 -0.325 0.000 1.514 49 N HN -0.302 nan 8.380 nan 0.000 0.523 50 K N 0.189 120.596 120.400 0.011 0.000 2.442 50 K HA 0.039 4.389 4.320 0.050 0.000 0.199 50 K C 0.304 176.992 176.600 0.145 0.000 1.044 50 K CA 1.633 57.981 56.287 0.102 0.000 0.941 50 K CB 0.027 32.594 32.500 0.112 0.000 0.759 50 K HN 0.338 nan 8.250 nan 0.000 0.472 51 N N -1.675 117.055 118.700 0.050 0.000 2.218 51 N HA 0.088 4.859 4.740 0.050 0.000 0.224 51 N C -1.243 174.248 175.510 -0.031 0.000 1.248 51 N CA 0.001 53.070 53.050 0.032 0.000 0.875 51 N CB 1.208 39.739 38.487 0.074 0.000 1.165 51 N HN -0.165 nan 8.380 nan 0.000 0.485 52 V N 1.599 121.393 119.914 -0.200 0.000 2.417 52 V HA 0.456 4.606 4.120 0.050 0.000 0.291 52 V C -1.052 174.952 176.094 -0.151 0.000 1.024 52 V CA -0.591 61.587 62.300 -0.203 0.000 0.861 52 V CB 1.417 32.967 31.823 -0.454 0.000 0.985 52 V HN 0.084 nan 8.190 nan 0.000 0.436 53 W N 2.724 123.955 121.300 -0.114 0.000 2.882 53 W HA 0.759 5.448 4.660 0.048 0.000 0.345 53 W C -0.808 175.707 176.519 -0.006 0.000 1.125 53 W CA -0.748 56.582 57.345 -0.024 0.000 1.167 53 W CB 1.974 31.471 29.460 0.062 0.000 1.431 53 W HN 0.245 nan 8.180 nan 0.000 0.543 54 V N 1.916 121.978 119.914 0.246 0.000 2.444 54 V HA 0.283 4.434 4.120 0.050 0.000 0.294 54 V C -0.395 175.808 176.094 0.181 0.000 1.022 54 V CA -1.006 61.369 62.300 0.124 0.000 0.850 54 V CB 0.643 32.472 31.823 0.010 0.000 0.992 54 V HN 0.602 nan 8.190 nan 0.000 0.426 55 H N 1.456 120.580 119.070 0.090 0.000 2.472 55 H HA 0.866 5.455 4.556 0.055 0.000 0.335 55 H C -0.565 174.796 175.328 0.054 0.000 1.136 55 H CA -0.581 55.514 56.048 0.079 0.000 1.264 55 H CB 1.613 31.408 29.762 0.055 0.000 1.486 55 H HN 0.491 nan 8.280 nan 0.000 0.517 56 T N 2.952 117.577 114.554 0.117 0.000 3.071 56 T HA 0.350 4.730 4.350 0.050 0.000 0.311 56 T C -0.975 173.826 174.700 0.169 0.000 1.042 56 T CA -0.909 61.238 62.100 0.078 0.000 1.028 56 T CB 1.555 70.462 68.868 0.065 0.000 1.068 56 T HN 0.753 nan 8.240 nan 0.000 0.451 57 E N 1.411 121.752 120.200 0.236 0.000 2.410 57 E HA 0.812 5.192 4.350 0.050 0.000 0.269 57 E C -1.208 175.645 176.600 0.421 0.000 0.937 57 E CA -0.859 55.727 56.400 0.310 0.000 0.793 57 E CB 1.229 31.154 29.700 0.375 0.000 1.314 57 E HN 0.282 nan 8.360 nan 0.000 0.447 58 L N 0.009 121.379 121.223 0.245 0.000 2.333 58 L HA 0.799 5.169 4.340 0.050 0.000 0.269 58 L C 0.386 177.003 176.870 -0.422 0.000 1.010 58 L CA -0.396 54.475 54.840 0.052 0.000 0.818 58 L CB 2.001 44.059 42.059 -0.002 0.000 1.306 58 L HN 0.674 nan 8.230 nan 0.000 0.430 59 G N 0.526 108.861 108.800 -0.775 0.000 3.948 59 G HA2 0.494 4.484 3.960 0.050 0.000 0.300 59 G HA3 0.494 4.484 3.960 0.050 0.000 0.300 59 G C 0.054 174.551 174.900 -0.670 0.000 1.318 59 G CA 0.122 44.549 45.100 -1.122 0.000 0.768 59 G HN 0.885 nan 8.290 nan 0.000 0.504 60 S N 0.427 115.833 115.700 -0.490 0.000 3.545 60 S HA 0.353 4.854 4.470 0.050 0.000 0.421 60 S C -0.091 174.138 174.600 -0.618 0.000 1.160 60 S CA 0.864 58.821 58.200 -0.406 0.000 1.002 60 S CB -0.226 nan 63.200 nan 0.000 0.703 60 S HN 0.519 nan 8.310 nan 0.000 0.505 67 V N 4.388 124.318 119.914 0.026 0.000 2.349 67 V HA 0.482 4.633 4.120 0.050 0.000 0.284 67 V C -2.235 174.076 176.094 0.361 0.000 1.014 67 V CA -1.470 60.938 62.300 0.179 0.000 0.826 67 V CB 1.509 33.472 31.823 0.235 0.000 1.009 67 V HN 0.770 nan 8.190 nan 0.000 0.431 68 P HA 0.133 nan 4.420 nan 0.000 0.268 68 P C -0.395 177.200 177.300 0.491 0.000 1.204 68 P CA 0.326 63.647 63.100 0.368 0.000 0.768 68 P CB 1.313 33.145 31.700 0.220 0.000 0.842 69 S N 2.153 118.097 115.700 0.406 0.000 2.532 69 S HA 0.578 5.078 4.470 0.050 0.000 0.299 69 S C -0.670 173.853 174.600 -0.129 0.000 1.105 69 S CA -0.406 57.800 58.200 0.009 0.000 1.018 69 S CB 0.661 63.665 63.200 -0.327 0.000 1.021 69 S HN 0.338 nan 8.310 nan 0.000 0.483 70 S N 2.331 117.860 115.700 -0.285 0.000 2.566 70 S HA 0.952 5.452 4.470 0.050 0.000 0.298 70 S C 0.143 174.457 174.600 -0.477 0.000 1.083 70 S CA -0.513 57.485 58.200 -0.338 0.000 0.978 70 S CB 1.663 64.738 63.200 -0.207 0.000 1.073 70 S HN 1.125 nan 8.310 nan 0.000 0.491 71 G N 0.389 108.706 108.800 -0.805 0.000 2.870 71 G HA2 0.692 4.682 3.960 0.050 0.000 0.299 71 G HA3 0.692 4.682 3.960 0.050 0.000 0.299 71 G C -2.174 172.516 174.900 -0.350 0.000 1.324 71 G CA -0.475 44.278 45.100 -0.578 0.000 0.808 71 G HN 0.464 nan 8.290 nan 0.000 0.535 72 L N -0.438 120.809 121.223 0.040 0.000 2.333 72 L HA 0.741 5.111 4.340 0.050 0.000 0.269 72 L C -0.280 176.721 176.870 0.219 0.000 1.010 72 L CA -0.923 53.992 54.840 0.125 0.000 0.818 72 L CB 2.217 44.290 42.059 0.023 0.000 1.306 72 L HN 0.286 nan 8.230 nan 0.000 0.430 73 V N 3.705 123.719 119.914 0.167 0.000 2.376 73 V HA 0.423 4.574 4.120 0.050 0.000 0.287 73 V C -0.289 175.786 176.094 -0.032 0.000 1.015 73 V CA -0.641 61.685 62.300 0.042 0.000 0.834 73 V CB 1.396 33.244 31.823 0.041 0.000 1.001 73 V HN 0.439 nan 8.190 nan 0.000 0.428 74 L N 4.140 125.300 121.223 -0.104 0.000 2.265 74 L HA 0.493 4.863 4.340 0.050 0.000 0.288 74 L C 0.220 176.970 176.870 -0.199 0.000 1.058 74 L CA -0.269 54.501 54.840 -0.117 0.000 0.809 74 L CB 0.974 42.983 42.059 -0.082 0.000 1.179 74 L HN 0.548 nan 8.230 nan 0.000 0.429 75 N N 2.888 121.457 118.700 -0.218 0.000 2.645 75 N HA 0.156 4.926 4.740 0.050 0.000 0.233 75 N C -0.391 175.044 175.510 -0.125 0.000 1.058 75 N CA -0.267 52.593 53.050 -0.317 0.000 0.942 75 N CB 0.737 38.931 38.487 -0.488 0.000 1.210 75 N HN 0.685 nan 8.380 nan 0.000 0.512 76 T N -0.703 113.800 114.554 -0.085 0.000 2.945 76 T HA 0.288 4.668 4.350 0.050 0.000 0.286 76 T C 1.453 176.157 174.700 0.007 0.000 1.025 76 T CA -0.377 61.724 62.100 0.002 0.000 1.039 76 T CB 0.990 69.894 68.868 0.061 0.000 1.068 76 T HN 0.271 nan 8.240 nan 0.000 0.497 77 S N 0.747 116.467 115.700 0.033 0.000 2.419 77 S HA -0.097 4.404 4.470 0.050 0.000 0.235 77 S C 1.219 175.837 174.600 0.030 0.000 1.019 77 S CA 0.693 58.911 58.200 0.031 0.000 0.982 77 S CB -0.552 62.669 63.200 0.035 0.000 0.789 77 S HN 0.792 nan 8.310 nan 0.000 0.490 78 K N 1.272 121.697 120.400 0.042 0.000 2.514 78 K HA 0.464 4.814 4.320 0.050 0.000 0.207 78 K C 0.499 177.118 176.600 0.032 0.000 1.035 78 K CA 0.158 56.471 56.287 0.045 0.000 1.113 78 K CB 0.771 33.312 32.500 0.068 0.000 0.846 78 K HN 0.507 nan 8.250 nan 0.000 0.491 79 G N 0.552 109.353 108.800 0.001 0.000 2.346 79 G HA2 -0.019 3.971 3.960 0.050 0.000 0.294 79 G HA3 -0.019 3.971 3.960 0.050 0.000 0.294 79 G C -1.863 172.984 174.900 -0.088 0.000 1.294 79 G CA -1.096 43.984 45.100 -0.034 0.000 0.962 79 G HN 0.012 nan 8.290 nan 0.000 0.508 80 L N -0.028 121.121 121.223 -0.123 0.000 2.329 80 L HA 0.722 5.092 4.340 0.050 0.000 0.279 80 L C -0.127 176.613 176.870 -0.216 0.000 1.014 80 L CA -1.197 53.532 54.840 -0.185 0.000 0.814 80 L CB 1.941 43.892 42.059 -0.180 0.000 1.257 80 L HN 0.436 nan 8.230 nan 0.000 0.424 81 V N 4.288 124.050 119.914 -0.253 0.000 2.448 81 V HA 0.409 4.560 4.120 0.050 0.000 0.295 81 V C -0.017 175.956 176.094 -0.203 0.000 1.025 81 V CA -0.546 61.567 62.300 -0.311 0.000 0.859 81 V CB 1.974 33.488 31.823 -0.515 0.000 0.988 81 V HN 0.515 nan 8.190 nan 0.000 0.431 82 L N 4.750 125.869 121.223 -0.173 0.000 2.292 82 L HA 0.505 4.876 4.340 0.050 0.000 0.284 82 L C -0.366 176.472 176.870 -0.053 0.000 1.065 82 L CA -0.663 54.109 54.840 -0.113 0.000 0.806 82 L CB 1.708 43.679 42.059 -0.147 0.000 1.175 82 L HN 0.381 nan 8.230 nan 0.000 0.431 83 V N 3.242 123.168 119.914 0.020 0.000 2.334 83 V HA 0.236 4.387 4.120 0.050 0.000 0.267 83 V C -0.548 175.586 176.094 0.066 0.000 1.040 83 V CA -0.417 61.902 62.300 0.033 0.000 0.866 83 V CB 0.494 32.334 31.823 0.028 0.000 1.019 83 V HN 0.809 nan 8.190 nan 0.000 0.468 84 D N 2.684 123.089 120.400 0.007 0.000 10.781 84 D HA -0.143 4.528 4.640 0.050 0.000 0.338 84 D C 0.553 176.871 176.300 0.029 0.000 3.118 84 D CA 1.062 55.044 54.000 -0.030 0.000 2.702 84 D CB 0.029 40.776 40.800 -0.088 0.000 1.194 84 D HN 0.759 nan 8.370 nan 0.000 0.935 85 S N 0.617 116.286 115.700 -0.052 0.000 3.164 85 S HA 0.708 5.208 4.470 0.050 0.000 0.198 85 S C 0.578 175.169 174.600 -0.014 0.000 1.108 85 S CA 0.630 58.803 58.200 -0.045 0.000 1.501 85 S CB 1.448 64.596 63.200 -0.087 0.000 0.788 85 S HN 0.709 nan 8.310 nan 0.000 0.552 86 S N -1.994 113.668 115.700 -0.063 0.000 2.752 86 S HA 0.418 4.918 4.470 0.050 0.000 0.284 86 S C -0.310 174.260 174.600 -0.051 0.000 1.189 86 S CA -0.605 57.544 58.200 -0.085 0.000 0.835 86 S CB -0.224 63.030 63.200 0.091 0.000 1.192 86 S HN 0.639 nan 8.310 nan 0.000 0.506 87 W N 2.045 123.388 121.300 0.073 0.000 2.325 87 W HA -0.003 4.671 4.660 0.024 0.000 0.299 87 W C 0.693 177.273 176.519 0.102 0.000 1.215 87 W CA 1.450 58.855 57.345 0.100 0.000 1.244 87 W CB -0.278 29.258 29.460 0.128 0.000 1.140 87 W HN 0.752 nan 8.180 nan 0.000 0.523 88 D N -3.348 117.234 120.400 0.305 0.000 2.615 88 D HA 0.036 4.707 4.640 0.050 0.000 0.267 88 D C 0.302 176.684 176.300 0.136 0.000 1.236 88 D CA -0.635 53.491 54.000 0.210 0.000 0.839 88 D CB 0.300 41.221 40.800 0.201 0.000 1.380 88 D HN -0.260 nan 8.370 nan 0.000 0.433 89 D N -0.052 120.412 120.400 0.106 0.000 2.182 89 D HA -0.183 4.488 4.640 0.050 0.000 0.201 89 D C 1.560 177.896 176.300 0.059 0.000 0.986 89 D CA 1.127 55.167 54.000 0.068 0.000 0.847 89 D CB 0.203 41.038 40.800 0.059 0.000 0.942 89 D HN 0.504 nan 8.370 nan 0.000 0.467 90 K N 0.890 121.331 120.400 0.069 0.000 2.020 90 K HA -0.169 4.181 4.320 0.050 0.000 0.212 90 K C 2.309 178.944 176.600 0.058 0.000 1.050 90 K CA 1.051 57.372 56.287 0.056 0.000 0.929 90 K CB -0.204 32.330 32.500 0.056 0.000 0.714 90 K HN 0.103 nan 8.250 nan 0.000 0.443 91 L N 0.250 121.527 121.223 0.090 0.000 2.156 91 L HA -0.121 4.249 4.340 0.050 0.000 0.208 91 L C 2.438 179.349 176.870 0.068 0.000 1.095 91 L CA 1.152 56.052 54.840 0.100 0.000 0.770 91 L CB -0.372 41.796 42.059 0.182 0.000 0.914 91 L HN 0.315 nan 8.230 nan 0.000 0.439 92 T N -0.102 114.485 114.554 0.054 0.000 2.622 92 T HA -0.217 4.163 4.350 0.050 0.000 0.266 92 T C 1.852 176.545 174.700 -0.013 0.000 1.047 92 T CA 1.436 63.540 62.100 0.006 0.000 1.159 92 T CB -0.122 68.745 68.868 -0.001 0.000 0.863 92 T HN 0.281 nan 8.240 nan 0.000 0.422 93 K N 0.916 121.315 120.400 -0.001 0.000 2.044 93 K HA -0.190 4.160 4.320 0.050 0.000 0.210 93 K C 2.394 178.987 176.600 -0.012 0.000 1.049 93 K CA 1.623 57.904 56.287 -0.010 0.000 0.927 93 K CB -0.238 32.262 32.500 -0.000 0.000 0.713 93 K HN 0.422 nan 8.250 nan 0.000 0.443 94 E N 0.746 120.947 120.200 0.001 0.000 2.160 94 E HA -0.203 4.177 4.350 0.050 0.000 0.195 94 E C 1.916 178.510 176.600 -0.011 0.000 0.991 94 E CA 0.700 57.101 56.400 0.000 0.000 0.810 94 E CB 0.059 29.769 29.700 0.017 0.000 0.742 94 E HN 0.148 nan 8.360 nan 0.000 0.466 95 L N 0.579 121.791 121.223 -0.018 0.000 1.993 95 L HA -0.083 4.287 4.340 0.050 0.000 0.206 95 L C 1.977 178.807 176.870 -0.067 0.000 1.074 95 L CA 1.452 56.266 54.840 -0.044 0.000 0.746 95 L CB -0.545 41.465 42.059 -0.083 0.000 0.896 95 L HN 0.149 nan 8.230 nan 0.000 0.435 96 I N 0.117 120.641 120.570 -0.077 0.000 2.074 96 I HA -0.425 3.775 4.170 0.050 0.000 0.238 96 I C 2.487 178.573 176.117 -0.052 0.000 1.037 96 I CA 2.197 63.454 61.300 -0.072 0.000 1.301 96 I CB -0.744 37.218 38.000 -0.064 0.000 1.016 96 I HN 0.409 nan 8.210 nan 0.000 0.400 97 E N 0.325 120.500 120.200 -0.042 0.000 2.136 97 E HA -0.336 4.044 4.350 0.050 0.000 0.202 97 E C 2.113 178.683 176.600 -0.048 0.000 1.019 97 E CA 2.099 58.476 56.400 -0.039 0.000 0.819 97 E CB -0.322 29.359 29.700 -0.031 0.000 0.739 97 E HN 0.556 nan 8.360 nan 0.000 0.458 98 M N 0.985 120.553 119.600 -0.052 0.000 2.067 98 M HA -0.164 4.346 4.480 0.050 0.000 0.260 98 M C 2.449 178.688 176.300 -0.101 0.000 1.069 98 M CA 1.893 57.151 55.300 -0.071 0.000 1.117 98 M CB -0.024 32.542 32.600 -0.057 0.000 1.334 98 M HN 0.145 nan 8.290 nan 0.000 0.407 99 V N -1.912 117.962 119.914 -0.066 0.000 2.591 99 V HA 0.002 4.152 4.120 0.050 0.000 0.249 99 V C 1.082 177.209 176.094 0.056 0.000 1.053 99 V CA 0.831 63.125 62.300 -0.009 0.000 1.068 99 V CB -1.145 30.726 31.823 0.079 0.000 0.689 99 V HN 0.507 nan 8.190 nan 0.000 0.462 103 K N 0.742 120.978 120.400 -0.274 0.000 2.113 103 K HA -0.043 4.307 4.320 0.050 0.000 0.208 103 K C 1.200 177.429 176.600 -0.620 0.000 1.047 103 K CA 2.284 58.255 56.287 -0.527 0.000 0.928 103 K CB -0.205 31.794 32.500 -0.834 0.000 0.716 103 K HN 0.232 nan 8.250 nan 0.000 0.446 104 F N 0.415 120.270 119.950 -0.159 0.000 2.731 104 F HA 0.278 4.835 4.527 0.049 0.000 0.298 104 F C 0.072 175.821 175.800 -0.085 0.000 1.106 104 F CA -0.191 57.727 58.000 -0.136 0.000 1.329 104 F CB 0.239 39.139 39.000 -0.166 0.000 1.100 104 F HN -0.055 nan 8.300 nan 0.000 0.592 105 Q N 1.919 121.749 119.800 0.050 0.000 2.452 105 Q HA -0.228 4.142 4.340 0.050 0.000 0.318 105 Q C -0.342 175.683 176.000 0.042 0.000 1.386 105 Q CA 0.950 56.769 55.803 0.025 0.000 0.872 105 Q CB -1.458 27.285 28.738 0.009 0.000 1.151 105 Q HN 0.702 nan 8.270 nan 0.000 0.417 106 K N -1.602 118.825 120.400 0.046 0.000 2.625 106 K HA 0.577 4.928 4.320 0.050 0.000 0.284 106 K C -0.483 176.119 176.600 0.004 0.000 0.984 106 K CA -1.113 55.187 56.287 0.022 0.000 0.865 106 K CB 1.411 33.922 32.500 0.019 0.000 1.468 106 K HN -0.111 nan 8.250 nan 0.000 0.407 110 T N -0.639 113.856 114.554 -0.099 0.000 3.033 110 T HA 0.259 4.639 4.350 0.050 0.000 0.248 110 T C 0.263 174.908 174.700 -0.092 0.000 1.040 110 T CA 0.871 62.928 62.100 -0.072 0.000 1.133 110 T CB 0.421 69.267 68.868 -0.036 0.000 0.895 110 T HN 0.580 nan 8.240 nan 0.000 0.465 111 D N 0.255 120.555 120.400 -0.168 0.000 2.523 111 D HA 0.776 5.446 4.640 0.050 0.000 0.236 111 D C -1.211 174.972 176.300 -0.195 0.000 1.094 111 D CA -0.531 53.362 54.000 -0.177 0.000 0.942 111 D CB 2.000 42.683 40.800 -0.196 0.000 1.447 111 D HN 0.509 nan 8.370 nan 0.000 0.479 112 A N 0.554 123.285 122.820 -0.147 0.000 2.539 112 A HA 0.789 5.139 4.320 0.050 0.000 0.296 112 A C -1.375 176.203 177.584 -0.011 0.000 1.073 112 A CA -0.592 51.383 52.037 -0.103 0.000 0.700 112 A CB 1.003 19.935 19.000 -0.114 0.000 1.296 112 A HN 0.523 nan 8.150 nan 0.000 0.405 113 I N 2.406 122.985 120.570 0.016 0.000 2.406 113 I HA 0.359 4.559 4.170 0.050 0.000 0.290 113 I C -0.982 175.142 176.117 0.012 0.000 0.999 113 I CA -0.605 60.739 61.300 0.073 0.000 1.124 113 I CB 1.735 39.800 38.000 0.109 0.000 1.289 113 I HN 0.379 nan 8.210 nan 0.000 0.441 114 I N 5.532 126.103 120.570 0.002 0.000 2.328 114 I HA 0.145 4.345 4.170 0.050 0.000 0.287 114 I C 1.440 177.533 176.117 -0.040 0.000 1.012 114 I CA -0.347 60.920 61.300 -0.056 0.000 1.195 114 I CB 0.970 38.917 38.000 -0.088 0.000 1.350 114 I HN 0.663 nan 8.210 nan 0.000 0.464 115 T N 2.287 116.810 114.554 -0.053 0.000 2.942 115 T HA 0.002 4.382 4.350 0.050 0.000 0.265 115 T C 0.636 175.379 174.700 0.071 0.000 1.062 115 T CA 1.034 63.143 62.100 0.015 0.000 1.139 115 T CB -0.076 68.817 68.868 0.041 0.000 0.883 115 T HN 0.743 nan 8.240 nan 0.000 0.468 116 H N -2.013 117.013 119.070 -0.072 0.000 2.950 116 H HA 0.569 5.152 4.556 0.045 0.000 0.307 116 H C -0.901 174.348 175.328 -0.132 0.000 1.403 116 H CA -0.525 55.461 56.048 -0.103 0.000 1.145 116 H CB 1.178 30.883 29.762 -0.095 0.000 1.844 116 H HN 0.058 nan 8.280 nan 0.000 0.515 117 A N 1.640 124.433 122.820 -0.045 0.000 2.648 117 A HA 0.175 4.525 4.320 0.050 0.000 0.269 117 A C -0.234 177.329 177.584 -0.034 0.000 1.392 117 A CA -0.158 51.821 52.037 -0.097 0.000 1.019 117 A CB -1.438 17.550 19.000 -0.019 0.000 1.009 117 A HN 0.635 nan 8.150 nan 0.000 0.565 118 H N -2.261 116.791 119.070 -0.031 0.000 2.544 118 H HA 0.495 5.083 4.556 0.054 0.000 0.342 118 H C 1.555 176.792 175.328 -0.152 0.000 1.185 118 H CA -0.438 55.640 56.048 0.051 0.000 1.264 118 H CB 1.637 31.567 29.762 0.281 0.000 1.607 118 H HN 0.271 nan 8.280 nan 0.000 0.550 119 A N 0.829 123.754 122.820 0.175 0.000 1.908 119 A HA -0.215 4.135 4.320 0.050 0.000 0.218 119 A C 1.774 179.288 177.584 -0.117 0.000 1.181 119 A CA 1.908 54.001 52.037 0.093 0.000 0.627 119 A CB -0.507 18.700 19.000 0.344 0.000 0.818 119 A HN 0.918 nan 8.150 nan 0.000 0.445 120 D N -1.250 119.003 120.400 -0.246 0.000 2.350 120 D HA -0.139 4.532 4.640 0.050 0.000 0.216 120 D C 1.568 177.565 176.300 -0.505 0.000 0.968 120 D CA 0.648 54.239 54.000 -0.682 0.000 0.894 120 D CB -0.239 40.085 40.800 -0.793 0.000 0.909 120 D HN 0.362 nan 8.370 nan 0.000 0.520 121 R N -0.067 120.196 120.500 -0.395 0.000 2.191 121 R HA 0.330 4.700 4.340 0.050 0.000 0.196 121 R C 1.900 178.012 176.300 -0.314 0.000 0.991 121 R CA -0.025 55.842 56.100 -0.388 0.000 1.075 121 R CB 0.299 30.257 30.300 -0.570 0.000 1.040 121 R HN 0.241 nan 8.270 nan 0.000 0.526 122 I N 0.298 120.650 120.570 -0.363 0.000 4.240 122 I HA 0.172 4.372 4.170 0.050 0.000 0.331 122 I C 1.199 177.077 176.117 -0.399 0.000 1.381 122 I CA 0.055 61.124 61.300 -0.386 0.000 1.136 122 I CB 0.504 38.203 38.000 -0.503 0.000 1.137 122 I HN 0.117 nan 8.210 nan 0.000 0.411 123 G N 0.558 109.188 108.800 -0.282 0.000 2.479 123 G HA2 -0.207 3.784 3.960 0.050 0.000 0.220 123 G HA3 -0.207 3.784 3.960 0.050 0.000 0.220 123 G C 1.298 176.208 174.900 0.015 0.000 1.115 123 G CA 0.809 45.862 45.100 -0.077 0.000 0.757 123 G HN 0.515 nan 8.290 nan 0.000 0.560 124 G N -0.020 108.757 108.800 -0.037 0.000 3.502 124 G HA2 0.241 4.232 3.960 0.050 0.000 0.267 124 G HA3 0.241 4.232 3.960 0.050 0.000 0.267 124 G C 1.219 176.106 174.900 -0.022 0.000 1.090 124 G CA 0.067 45.164 45.100 -0.005 0.000 0.795 124 G HN 0.284 nan 8.290 nan 0.000 0.535 125 I N 0.747 121.294 120.570 -0.038 0.000 2.335 125 I HA -0.097 4.103 4.170 0.050 0.000 0.251 125 I C 2.428 178.545 176.117 -0.001 0.000 1.129 125 I CA 1.525 62.804 61.300 -0.036 0.000 1.402 125 I CB 0.080 38.054 38.000 -0.043 0.000 1.069 125 I HN 0.176 nan 8.210 nan 0.000 0.424 126 K N -0.559 119.861 120.400 0.033 0.000 2.097 126 K HA -0.167 4.183 4.320 0.050 0.000 0.206 126 K C 1.941 178.548 176.600 0.012 0.000 1.049 126 K CA 1.893 58.200 56.287 0.034 0.000 0.933 126 K CB -0.214 32.319 32.500 0.054 0.000 0.717 126 K HN 0.361 nan 8.250 nan 0.000 0.442 127 T N 2.201 116.759 114.554 0.007 0.000 2.701 127 T HA -0.085 4.295 4.350 0.050 0.000 0.263 127 T C 1.831 176.518 174.700 -0.022 0.000 1.040 127 T CA 1.360 63.457 62.100 -0.005 0.000 1.147 127 T CB -0.168 68.696 68.868 -0.006 0.000 0.865 127 T HN 0.158 nan 8.240 nan 0.000 0.426 128 L N 0.682 121.884 121.223 -0.035 0.000 2.013 128 L HA -0.208 4.163 4.340 0.050 0.000 0.212 128 L C 2.600 179.442 176.870 -0.046 0.000 1.073 128 L CA 1.721 56.529 54.840 -0.053 0.000 0.753 128 L CB -0.664 41.352 42.059 -0.071 0.000 0.890 128 L HN 0.282 nan 8.230 nan 0.000 0.432 129 K N -0.119 120.260 120.400 -0.036 0.000 2.155 129 K HA -0.134 4.216 4.320 0.050 0.000 0.203 129 K C 1.959 178.546 176.600 -0.021 0.000 1.052 129 K CA 0.967 57.236 56.287 -0.030 0.000 0.948 129 K CB -0.087 32.401 32.500 -0.020 0.000 0.728 129 K HN 0.374 nan 8.250 nan 0.000 0.448 130 E N 0.925 121.116 120.200 -0.015 0.000 2.058 130 E HA -0.135 4.245 4.350 0.050 0.000 0.194 130 E C 0.808 177.399 176.600 -0.016 0.000 0.997 130 E CA 1.103 57.496 56.400 -0.011 0.000 0.801 130 E CB 0.130 29.826 29.700 -0.007 0.000 0.746 130 E HN 0.228 nan 8.360 nan 0.000 0.450 134 I N 1.644 122.179 120.570 -0.057 0.000 2.396 134 I HA 0.299 4.500 4.170 0.050 0.000 0.292 134 I C 0.084 176.132 176.117 -0.115 0.000 0.999 134 I CA -0.829 60.422 61.300 -0.081 0.000 1.310 134 I CB 1.405 39.352 38.000 -0.090 0.000 1.404 134 I HN -0.129 nan 8.210 nan 0.000 0.496 135 K N 5.629 125.939 120.400 -0.150 0.000 2.349 135 K HA 0.404 4.754 4.320 0.050 0.000 0.289 135 K C -0.315 176.027 176.600 -0.430 0.000 1.064 135 K CA -0.200 55.921 56.287 -0.277 0.000 0.947 135 K CB 0.960 33.289 32.500 -0.286 0.000 1.007 135 K HN 0.672 nan 8.250 nan 0.000 0.478 136 A N 5.695 128.304 122.820 -0.352 0.000 2.341 136 A HA 0.249 4.599 4.320 0.050 0.000 0.326 136 A C -0.421 176.999 177.584 -0.275 0.000 1.402 136 A CA -0.758 51.114 52.037 -0.275 0.000 0.957 136 A CB 0.031 18.945 19.000 -0.144 0.000 1.151 136 A HN 0.618 nan 8.150 nan 0.000 0.533 137 H N 1.433 120.506 119.070 0.006 0.000 2.505 137 H HA 0.669 5.255 4.556 0.050 0.000 0.351 137 H C 0.457 175.789 175.328 0.007 0.000 1.151 137 H CA 0.656 56.719 56.048 0.026 0.000 1.339 137 H CB 1.649 31.453 29.762 0.071 0.000 1.483 137 H HN 0.854 nan 8.280 nan 0.000 0.558 138 S N 0.131 115.910 115.700 0.131 0.000 2.636 138 S HA 0.228 4.728 4.470 0.050 0.000 0.266 138 S C -0.292 174.324 174.600 0.028 0.000 1.147 138 S CA -0.749 57.482 58.200 0.051 0.000 0.815 138 S CB 0.903 64.105 63.200 0.004 0.000 1.119 138 S HN 0.727 nan 8.310 nan 0.000 0.470 139 T N -0.882 113.659 114.554 -0.022 0.000 2.828 139 T HA 0.656 5.036 4.350 0.050 0.000 0.290 139 T C 1.686 176.348 174.700 -0.064 0.000 1.019 139 T CA -0.168 61.894 62.100 -0.064 0.000 1.031 139 T CB 0.601 69.370 68.868 -0.164 0.000 1.001 139 T HN 1.570 nan 8.240 nan 0.000 0.531 140 A N 0.949 123.729 122.820 -0.068 0.000 1.933 140 A HA 0.013 4.363 4.320 0.050 0.000 0.218 140 A C 2.115 179.655 177.584 -0.073 0.000 1.175 140 A CA 1.520 53.525 52.037 -0.054 0.000 0.628 140 A CB -0.948 18.023 19.000 -0.048 0.000 0.814 140 A HN 0.827 nan 8.150 nan 0.000 0.444 141 L N -0.426 120.724 121.223 -0.122 0.000 2.005 141 L HA -0.073 4.297 4.340 0.050 0.000 0.207 141 L C 2.428 179.238 176.870 -0.100 0.000 1.072 141 L CA 2.836 57.598 54.840 -0.130 0.000 0.744 141 L CB -1.263 40.665 42.059 -0.217 0.000 0.895 141 L HN 0.338 nan 8.230 nan 0.000 0.433 142 T N 0.304 114.792 114.554 -0.111 0.000 2.699 142 T HA -0.256 4.125 4.350 0.050 0.000 0.268 142 T C 1.908 176.583 174.700 -0.043 0.000 1.036 142 T CA 1.574 63.631 62.100 -0.072 0.000 1.147 142 T CB -0.658 68.172 68.868 -0.063 0.000 0.862 142 T HN 0.562 nan 8.240 nan 0.000 0.446 143 A N 1.717 124.514 122.820 -0.038 0.000 1.883 143 A HA -0.197 4.154 4.320 0.050 0.000 0.217 143 A C 2.216 179.798 177.584 -0.004 0.000 1.186 143 A CA 1.866 53.893 52.037 -0.017 0.000 0.624 143 A CB -0.605 18.386 19.000 -0.015 0.000 0.822 143 A HN 0.630 nan 8.150 nan 0.000 0.444 144 E N -0.097 120.095 120.200 -0.014 0.000 2.038 144 E HA -0.194 4.186 4.350 0.050 0.000 0.195 144 E C 1.917 178.525 176.600 0.013 0.000 1.000 144 E CA 1.357 57.755 56.400 -0.003 0.000 0.803 144 E CB -0.431 29.259 29.700 -0.016 0.000 0.750 144 E HN 0.619 nan 8.360 nan 0.000 0.448 145 L N 0.684 121.911 121.223 0.006 0.000 2.265 145 L HA -0.159 4.211 4.340 0.050 0.000 0.215 145 L C 2.473 179.390 176.870 0.078 0.000 1.117 145 L CA 0.614 55.470 54.840 0.027 0.000 0.782 145 L CB -0.398 41.660 42.059 -0.003 0.000 0.914 145 L HN 0.155 nan 8.230 nan 0.000 0.441 146 A N 0.169 123.036 122.820 0.079 0.000 1.897 146 A HA -0.218 4.132 4.320 0.050 0.000 0.215 146 A C 2.388 180.074 177.584 0.170 0.000 1.181 146 A CA 1.651 53.785 52.037 0.162 0.000 0.620 146 A CB -0.319 18.736 19.000 0.091 0.000 0.821 146 A HN 0.304 nan 8.150 nan 0.000 0.443 147 K N 0.063 120.516 120.400 0.088 0.000 2.032 147 K HA -0.186 4.165 4.320 0.050 0.000 0.209 147 K C 2.045 178.672 176.600 0.044 0.000 1.048 147 K CA 1.839 58.161 56.287 0.058 0.000 0.927 147 K CB -0.194 32.326 32.500 0.034 0.000 0.712 147 K HN 0.400 nan 8.250 nan 0.000 0.441 148 K N 0.148 120.576 120.400 0.047 0.000 2.074 148 K HA -0.129 4.221 4.320 0.050 0.000 0.209 148 K C 1.216 177.832 176.600 0.027 0.000 1.048 148 K CA 1.655 57.963 56.287 0.035 0.000 0.926 148 K CB -0.121 32.404 32.500 0.042 0.000 0.713 148 K HN 0.200 nan 8.250 nan 0.000 0.444 149 N N -0.002 118.734 118.700 0.059 0.000 2.362 149 N HA 0.083 4.854 4.740 0.050 0.000 0.204 149 N C 0.131 175.477 175.510 -0.274 0.000 1.166 149 N CA 0.706 53.757 53.050 0.000 0.000 0.831 149 N CB 0.783 39.395 38.487 0.208 0.000 1.008 149 N HN 0.342 nan 8.380 nan 0.000 0.472 168 E N 0.783 121.103 120.200 0.200 0.000 2.283 168 E HA 0.385 4.765 4.350 0.050 0.000 0.267 168 E C -1.300 175.343 176.600 0.072 0.000 1.045 168 E CA -0.956 55.502 56.400 0.097 0.000 0.884 168 E CB 1.193 30.932 29.700 0.065 0.000 1.106 168 E HN 0.390 nan 8.360 nan 0.000 0.408 169 E N 2.429 122.653 120.200 0.040 0.000 2.229 169 E HA 0.173 4.553 4.350 0.050 0.000 0.283 169 E C -2.175 174.424 176.600 -0.002 0.000 1.030 169 E CA -1.741 54.672 56.400 0.021 0.000 0.836 169 E CB 0.553 30.263 29.700 0.016 0.000 1.068 169 E HN 0.216 nan 8.360 nan 0.000 0.401 170 P HA -0.007 nan 4.420 nan 0.000 0.282 170 P C 0.616 177.904 177.300 -0.020 0.000 1.286 170 P CA -0.278 62.803 63.100 -0.033 0.000 0.777 170 P CB 0.654 32.332 31.700 -0.037 0.000 1.184 171 L N -0.824 120.386 121.223 -0.021 0.000 2.056 171 L HA 0.008 4.378 4.340 0.050 0.000 0.207 171 L C 1.387 178.270 176.870 0.023 0.000 1.078 171 L CA 1.359 56.203 54.840 0.006 0.000 0.749 171 L CB -1.282 40.795 42.059 0.030 0.000 0.901 171 L HN 0.715 nan 8.230 nan 0.000 0.433 172 G N 1.123 109.940 108.800 0.028 0.000 2.298 172 G HA2 -0.243 3.747 3.960 0.050 0.000 0.287 172 G HA3 -0.243 3.747 3.960 0.050 0.000 0.287 172 G C 0.238 175.157 174.900 0.030 0.000 1.075 172 G CA 0.560 45.669 45.100 0.016 0.000 0.960 172 G HN 0.627 nan 8.290 nan 0.000 0.502 173 D N -1.073 119.366 120.400 0.065 0.000 2.433 173 D HA 0.101 4.771 4.640 0.050 0.000 0.211 173 D C 1.178 177.510 176.300 0.053 0.000 1.114 173 D CA -0.221 53.820 54.000 0.068 0.000 0.837 173 D CB 0.245 41.114 40.800 0.115 0.000 0.984 173 D HN 0.511 nan 8.370 nan 0.000 0.505 174 L N 0.990 122.243 121.223 0.050 0.000 2.399 174 L HA 0.275 4.645 4.340 0.050 0.000 0.266 174 L C 0.695 177.584 176.870 0.031 0.000 1.114 174 L CA -0.638 54.227 54.840 0.043 0.000 0.804 174 L CB 1.152 43.246 42.059 0.059 0.000 1.146 174 L HN -0.164 nan 8.230 nan 0.000 0.451 175 Q N 0.264 120.093 119.800 0.050 0.000 2.427 175 Q HA 0.315 4.685 4.340 0.050 0.000 0.232 175 Q C 1.064 177.128 176.000 0.105 0.000 1.018 175 Q CA -0.583 55.255 55.803 0.058 0.000 0.965 175 Q CB 0.594 29.366 28.738 0.058 0.000 1.232 175 Q HN 0.608 nan 8.270 nan 0.000 0.510 176 T N -0.448 114.186 114.554 0.134 0.000 2.737 176 T HA -0.054 4.326 4.350 0.050 0.000 0.269 176 T C 0.729 175.610 174.700 0.302 0.000 1.040 176 T CA 1.095 63.330 62.100 0.225 0.000 1.142 176 T CB 0.026 69.020 68.868 0.209 0.000 0.861 176 T HN 0.266 nan 8.240 nan 0.000 0.456 177 V N 1.157 121.205 119.914 0.223 0.000 2.569 177 V HA 0.441 4.591 4.120 0.050 0.000 0.301 177 V C -0.556 175.615 176.094 0.129 0.000 1.044 177 V CA -0.744 61.686 62.300 0.217 0.000 0.874 177 V CB 2.134 34.040 31.823 0.138 0.000 1.002 177 V HN 0.121 nan 8.190 nan 0.000 0.424 178 T N 4.101 118.733 114.554 0.129 0.000 2.848 178 T HA 0.444 4.824 4.350 0.050 0.000 0.285 178 T C -0.480 174.255 174.700 0.058 0.000 0.995 178 T CA -0.534 61.608 62.100 0.070 0.000 0.970 178 T CB 1.245 70.143 68.868 0.050 0.000 0.976 178 T HN 0.663 nan 8.240 nan 0.000 0.441 179 N N 2.620 121.328 118.700 0.014 0.000 2.469 179 N HA 0.546 5.316 4.740 0.050 0.000 0.253 179 N C -0.947 174.506 175.510 -0.095 0.000 0.970 179 N CA -0.417 52.628 53.050 -0.008 0.000 0.940 179 N CB 0.960 39.447 38.487 -0.001 0.000 1.128 179 N HN 0.387 nan 8.380 nan 0.000 0.503 180 L N 1.572 122.705 121.223 -0.151 0.000 2.334 180 L HA 0.552 4.922 4.340 0.050 0.000 0.272 180 L C 0.037 176.609 176.870 -0.496 0.000 1.020 180 L CA -0.767 53.841 54.840 -0.385 0.000 0.812 180 L CB 1.604 43.392 42.059 -0.453 0.000 1.264 180 L HN 0.336 nan 8.230 nan 0.000 0.439 181 K N 1.954 121.927 120.400 -0.712 0.000 2.541 181 K HA 0.498 4.848 4.320 0.050 0.000 0.250 181 K C -1.878 174.327 176.600 -0.659 0.000 0.950 181 K CA -0.470 55.505 56.287 -0.522 0.000 0.805 181 K CB 1.230 33.586 32.500 -0.240 0.000 1.166 181 K HN 0.303 nan 8.250 nan 0.000 0.430 182 F N 3.329 123.278 119.950 -0.002 0.000 2.359 182 F HA 0.363 4.920 4.527 0.050 0.000 0.369 182 F C 1.045 176.846 175.800 0.001 0.000 1.084 182 F CA -0.046 57.955 58.000 0.002 0.000 1.096 182 F CB 1.350 40.352 39.000 0.004 0.000 1.335 182 F HN 0.914 nan 8.300 nan 0.000 0.457 183 G N 3.428 112.299 108.800 0.119 0.000 2.596 183 G HA2 -0.393 3.597 3.960 0.050 0.000 0.304 183 G HA3 -0.393 3.597 3.960 0.050 0.000 0.304 183 G C 0.619 175.545 174.900 0.044 0.000 1.189 183 G CA 0.510 45.653 45.100 0.072 0.000 0.986 183 G HN 0.644 nan 8.290 nan 0.000 0.548 184 N N 0.493 119.223 118.700 0.049 0.000 2.322 184 N HA 0.411 5.181 4.740 0.050 0.000 0.216 184 N C 0.277 175.813 175.510 0.043 0.000 1.144 184 N CA 0.046 53.114 53.050 0.031 0.000 0.830 184 N CB 0.287 38.790 38.487 0.027 0.000 1.034 184 N HN 0.423 nan 8.380 nan 0.000 0.484 185 M N 1.372 121.017 119.600 0.075 0.000 2.181 185 M HA 0.276 4.786 4.480 0.050 0.000 0.323 185 M C -1.293 175.048 176.300 0.069 0.000 1.004 185 M CA -0.402 54.966 55.300 0.113 0.000 0.941 185 M CB 0.911 33.624 32.600 0.188 0.000 1.579 185 M HN -0.214 nan 8.290 nan 0.000 0.427 186 K N 3.614 124.036 120.400 0.037 0.000 2.183 186 K HA 0.705 5.056 4.320 0.050 0.000 0.274 186 K C -1.399 175.222 176.600 0.036 0.000 1.009 186 K CA -0.745 55.540 56.287 -0.003 0.000 0.888 186 K CB 1.669 34.158 32.500 -0.019 0.000 1.078 186 K HN 0.501 nan 8.250 nan 0.000 0.459 187 V N 2.728 122.662 119.914 0.033 0.000 2.524 187 V HA 0.198 4.348 4.120 0.050 0.000 0.297 187 V C -0.683 175.474 176.094 0.106 0.000 1.035 187 V CA -0.796 61.564 62.300 0.100 0.000 0.867 187 V CB 1.609 33.569 31.823 0.228 0.000 1.004 187 V HN 0.769 nan 8.190 nan 0.000 0.426 188 E N 3.049 123.356 120.200 0.179 0.000 2.151 188 E HA 0.579 4.960 4.350 0.050 0.000 0.275 188 E C -0.416 176.344 176.600 0.267 0.000 0.936 188 E CA -0.428 56.110 56.400 0.231 0.000 0.777 188 E CB 1.680 31.581 29.700 0.334 0.000 1.108 188 E HN 0.802 nan 8.360 nan 0.000 0.401 189 T N 1.668 116.362 114.554 0.233 0.000 2.824 189 T HA 0.546 4.926 4.350 0.050 0.000 0.280 189 T C -0.753 174.159 174.700 0.353 0.000 0.995 189 T CA -0.737 61.517 62.100 0.257 0.000 1.009 189 T CB 0.716 69.690 68.868 0.176 0.000 0.955 189 T HN 0.321 nan 8.240 nan 0.000 0.452 190 F N 3.989 124.051 119.950 0.187 0.000 2.557 190 F HA 0.547 5.104 4.527 0.051 0.000 0.316 190 F C -1.925 173.990 175.800 0.191 0.000 1.141 190 F CA -2.287 55.819 58.000 0.177 0.000 0.922 190 F CB 1.743 40.869 39.000 0.209 0.000 1.194 190 F HN 0.766 nan 8.300 nan 0.000 0.443 191 Y N 9.641 129.664 120.300 -0.461 0.000 2.504 191 Y HA 0.478 5.057 4.550 0.048 0.000 0.339 191 Y C -1.974 173.359 175.900 -0.945 0.000 0.974 191 Y CA -2.989 54.783 58.100 -0.547 0.000 1.232 191 Y CB 0.968 39.285 38.460 -0.238 0.000 1.108 191 Y HN 0.458 nan 8.280 nan 0.000 0.509 192 P HA 0.252 nan 4.420 nan 0.000 0.235 192 P C 0.289 177.085 177.300 -0.840 0.000 1.177 192 P CA 1.298 63.737 63.100 -1.101 0.000 0.785 192 P CB 0.934 32.264 31.700 -0.618 0.000 0.885 193 G N -0.090 107.983 108.800 -1.211 0.000 2.334 193 G HA2 -0.031 3.959 3.960 0.050 0.000 0.315 193 G HA3 -0.031 3.959 3.960 0.050 0.000 0.315 193 G C -1.462 173.180 174.900 -0.429 0.000 1.284 193 G CA -0.931 43.645 45.100 -0.874 0.000 0.985 193 G HN 0.037 nan 8.290 nan 0.000 0.504 194 K N 0.033 120.277 120.400 -0.260 0.000 2.202 194 K HA 0.622 4.973 4.320 0.050 0.000 0.264 194 K C 0.828 177.301 176.600 -0.212 0.000 1.010 194 K CA 0.161 56.303 56.287 -0.242 0.000 0.940 194 K CB 1.463 33.669 32.500 -0.491 0.000 0.983 194 K HN 1.297 nan 8.250 nan 0.000 0.475 195 G N 0.238 108.859 108.800 -0.298 0.000 3.262 195 G HA2 -0.141 3.849 3.960 0.050 0.000 0.148 195 G HA3 -0.141 3.849 3.960 0.050 0.000 0.148 195 G C 0.588 174.836 174.900 -1.087 0.000 1.197 195 G CA -0.083 44.555 45.100 -0.770 0.000 1.469 195 G HN 0.745 nan 8.290 nan 0.000 0.717 196 H N 1.159 119.259 119.070 -1.618 0.000 2.352 196 H HA 0.130 4.711 4.556 0.041 0.000 0.299 196 H C 1.404 176.467 175.328 -0.442 0.000 1.097 196 H CA 2.886 58.289 56.048 -1.076 0.000 1.311 196 H CB -0.002 29.360 29.762 -0.667 0.000 1.377 196 H HN 0.645 nan 8.280 nan 0.000 0.504 197 T N -3.081 111.234 114.554 -0.399 0.000 2.804 197 T HA 0.185 4.565 4.350 0.050 0.000 0.290 197 T C 0.838 175.468 174.700 -0.116 0.000 1.099 197 T CA -0.302 61.661 62.100 -0.228 0.000 1.011 197 T CB 1.609 70.266 68.868 -0.352 0.000 1.291 197 T HN 0.486 nan 8.240 nan 0.000 0.523 198 E N 0.215 120.385 120.200 -0.049 0.000 2.371 198 E HA -0.020 4.360 4.350 0.050 0.000 0.194 198 E C 0.928 177.450 176.600 -0.129 0.000 1.012 198 E CA 0.911 57.182 56.400 -0.214 0.000 0.860 198 E CB -0.131 29.380 29.700 -0.315 0.000 0.811 198 E HN 0.745 nan 8.360 nan 0.000 0.502 199 D N 1.648 121.969 120.400 -0.132 0.000 2.389 199 D HA -0.111 4.559 4.640 0.050 0.000 0.206 199 D C 0.073 176.314 176.300 -0.098 0.000 1.055 199 D CA -0.315 53.574 54.000 -0.185 0.000 0.856 199 D CB -0.691 40.019 40.800 -0.150 0.000 0.957 199 D HN 0.332 nan 8.370 nan 0.000 0.509 200 N N 1.651 120.328 118.700 -0.038 0.000 2.356 200 N HA 0.054 4.824 4.740 0.050 0.000 0.252 200 N C 0.491 176.057 175.510 0.093 0.000 1.241 200 N CA 0.029 53.087 53.050 0.013 0.000 0.861 200 N CB 0.736 39.153 38.487 -0.118 0.000 1.075 200 N HN 0.316 nan 8.380 nan 0.000 0.461 201 I N -2.398 118.227 120.570 0.092 0.000 3.145 201 I HA 0.690 4.890 4.170 0.050 0.000 0.313 201 I C -0.441 175.735 176.117 0.099 0.000 1.122 201 I CA -1.409 59.950 61.300 0.098 0.000 0.987 201 I CB 1.896 39.960 38.000 0.107 0.000 1.236 201 I HN 0.420 nan 8.210 nan 0.000 0.453 202 V N 0.858 120.854 119.914 0.136 0.000 3.019 202 V HA 0.818 4.968 4.120 0.050 0.000 0.317 202 V C -0.461 175.766 176.094 0.221 0.000 1.094 202 V CA -0.707 61.701 62.300 0.180 0.000 1.000 202 V CB 1.600 33.566 31.823 0.239 0.000 1.060 202 V HN 0.639 nan 8.190 nan 0.000 0.443 203 V N 1.964 121.989 119.914 0.186 0.000 2.680 203 V HA 0.528 4.679 4.120 0.050 0.000 0.309 203 V C -0.889 175.325 176.094 0.199 0.000 1.052 203 V CA -0.371 62.042 62.300 0.188 0.000 0.908 203 V CB 1.952 33.850 31.823 0.124 0.000 1.001 203 V HN 1.078 nan 8.190 nan 0.000 0.431 204 W N 5.856 127.126 121.300 -0.050 0.000 2.739 204 W HA 0.733 5.421 4.660 0.047 0.000 0.331 204 W C -1.962 174.524 176.519 -0.054 0.000 1.049 204 W CA -0.631 56.603 57.345 -0.185 0.000 1.234 204 W CB 1.720 30.922 29.460 -0.429 0.000 1.404 204 W HN 0.480 nan 8.180 nan 0.000 0.477 210 Q N -0.764 118.859 119.800 -0.295 0.000 2.230 210 Q HA 0.030 4.400 4.340 0.050 0.000 0.202 210 Q C 0.006 175.642 176.000 -0.607 0.000 0.963 210 Q CA 1.025 56.549 55.803 -0.464 0.000 0.866 210 Q CB -0.014 28.339 28.738 -0.641 0.000 0.931 210 Q HN 0.457 nan 8.270 nan 0.000 0.452 216 I N 1.589 121.741 120.570 -0.697 0.000 2.377 216 I HA 0.403 4.603 4.170 0.050 0.000 0.293 216 I C -0.731 175.212 176.117 -0.290 0.000 0.987 216 I CA -0.821 60.277 61.300 -0.336 0.000 1.185 216 I CB 1.689 39.555 38.000 -0.225 0.000 1.341 216 I HN 0.003 nan 8.210 nan 0.000 0.455 217 L N 7.910 129.156 121.223 0.039 0.000 2.322 217 L HA 0.527 4.898 4.340 0.050 0.000 0.281 217 L C -0.777 176.148 176.870 0.092 0.000 1.014 217 L CA -0.412 54.540 54.840 0.186 0.000 0.815 217 L CB 1.790 44.032 42.059 0.304 0.000 1.247 217 L HN 0.292 nan 8.230 nan 0.000 0.421 218 V N 6.148 126.112 119.914 0.084 0.000 2.304 218 V HA 0.351 4.502 4.120 0.050 0.000 0.269 218 V C 1.238 177.379 176.094 0.079 0.000 1.036 218 V CA 0.213 62.545 62.300 0.053 0.000 0.840 218 V CB 0.418 32.261 31.823 0.032 0.000 1.036 218 V HN 0.988 nan 8.190 nan 0.000 0.466 219 G N 3.117 111.963 108.800 0.076 0.000 2.403 219 G HA2 0.334 4.324 3.960 0.050 0.000 0.216 219 G HA3 0.334 4.324 3.960 0.050 0.000 0.216 219 G C 0.963 175.906 174.900 0.070 0.000 1.154 219 G CA 0.916 46.074 45.100 0.096 0.000 0.784 219 G HN 1.353 nan 8.290 nan 0.000 0.538 220 G N -1.117 107.700 108.800 0.028 0.000 2.539 220 G HA2 -0.305 3.685 3.960 0.050 0.000 0.256 220 G HA3 -0.305 3.685 3.960 0.050 0.000 0.256 220 G C 0.937 175.832 174.900 -0.008 0.000 1.233 220 G CA 0.239 45.338 45.100 -0.002 0.000 0.936 220 G HN 0.723 nan 8.290 nan 0.000 0.571 221 C N 0.086 119.366 119.300 -0.034 0.000 2.576 221 C HA 0.285 4.775 4.460 0.050 0.000 0.267 221 C C 2.784 177.703 174.990 -0.119 0.000 1.364 221 C CA 1.034 59.940 59.018 -0.186 0.000 1.723 221 C CB -1.323 26.031 27.740 -0.644 0.000 1.778 221 C HN 0.617 nan 8.230 nan 0.000 0.572 222 L N 0.756 121.972 121.223 -0.011 0.000 2.291 222 L HA 0.139 4.509 4.340 0.050 0.000 0.214 222 L C 0.548 177.638 176.870 0.366 0.000 1.120 222 L CA 1.616 56.508 54.840 0.086 0.000 0.799 222 L CB 0.111 42.168 42.059 -0.004 0.000 0.925 222 L HN 0.117 nan 8.230 nan 0.000 0.446 223 V N 1.079 121.145 119.914 0.252 0.000 2.448 223 V HA 0.395 4.546 4.120 0.050 0.000 0.295 223 V C -0.218 176.013 176.094 0.228 0.000 1.025 223 V CA -1.064 61.386 62.300 0.250 0.000 0.859 223 V CB 1.454 33.386 31.823 0.182 0.000 0.988 223 V HN -0.061 nan 8.190 nan 0.000 0.431 224 K N 2.533 123.072 120.400 0.232 0.000 2.143 224 K HA 0.482 4.832 4.320 0.050 0.000 0.272 224 K C 0.459 177.206 176.600 0.243 0.000 1.001 224 K CA -0.147 56.277 56.287 0.228 0.000 0.915 224 K CB 1.837 34.447 32.500 0.185 0.000 1.047 224 K HN 0.876 nan 8.250 nan 0.000 0.458 225 S N 0.007 115.819 115.700 0.188 0.000 2.600 225 S HA -0.008 4.493 4.470 0.050 0.000 0.265 225 S C 1.402 176.018 174.600 0.026 0.000 1.325 225 S CA -0.088 58.178 58.200 0.110 0.000 1.002 225 S CB 0.964 64.218 63.200 0.089 0.000 0.921 225 S HN 0.625 nan 8.310 nan 0.000 0.554 226 T N 0.640 115.138 114.554 -0.093 0.000 2.849 226 T HA -0.126 4.254 4.350 0.050 0.000 0.270 226 T C 1.700 176.271 174.700 -0.216 0.000 1.066 226 T CA 1.862 63.786 62.100 -0.294 0.000 1.130 226 T CB -1.117 67.647 68.868 -0.175 0.000 0.864 226 T HN 0.838 nan 8.240 nan 0.000 0.481 227 S N 0.213 115.878 115.700 -0.059 0.000 2.528 227 S HA 0.492 4.992 4.470 0.050 0.000 0.219 227 S C 0.944 175.572 174.600 0.046 0.000 0.985 227 S CA 0.121 58.318 58.200 -0.005 0.000 0.914 227 S CB -0.059 63.153 63.200 0.020 0.000 0.776 227 S HN 0.597 nan 8.310 nan 0.000 0.526 228 A N 1.867 124.746 122.820 0.097 0.000 2.350 228 A HA 0.465 4.816 4.320 0.050 0.000 0.293 228 A C 0.879 178.580 177.584 0.195 0.000 1.231 228 A CA -0.690 51.436 52.037 0.147 0.000 0.883 228 A CB 0.257 19.362 19.000 0.176 0.000 1.133 228 A HN 0.451 nan 8.150 nan 0.000 0.533 229 K N 1.510 121.978 120.400 0.114 0.000 2.356 229 K HA 0.050 4.400 4.320 0.050 0.000 0.195 229 K C 0.064 176.691 176.600 0.046 0.000 1.037 229 K CA 0.220 56.564 56.287 0.094 0.000 1.014 229 K CB 0.243 32.779 32.500 0.060 0.000 0.815 229 K HN 0.733 nan 8.250 nan 0.000 0.507 230 D N -0.114 120.310 120.400 0.040 0.000 2.549 230 D HA 0.231 4.901 4.640 0.050 0.000 0.270 230 D C 0.558 176.854 176.300 -0.007 0.000 1.181 230 D CA -0.411 53.596 54.000 0.011 0.000 1.070 230 D CB 1.211 42.024 40.800 0.022 0.000 1.154 230 D HN -0.171 nan 8.370 nan 0.000 0.602 231 L N 0.188 121.400 121.223 -0.019 0.000 2.616 231 L HA 0.307 4.677 4.340 0.050 0.000 0.229 231 L C 1.359 178.299 176.870 0.117 0.000 1.110 231 L CA 0.369 55.201 54.840 -0.014 0.000 0.884 231 L CB -0.391 41.605 42.059 -0.105 0.000 1.115 231 L HN 0.699 nan 8.230 nan 0.000 0.481 232 G N 1.215 110.063 108.800 0.080 0.000 2.562 232 G HA2 -0.365 3.625 3.960 0.050 0.000 0.250 232 G HA3 -0.365 3.625 3.960 0.050 0.000 0.250 232 G C -0.134 174.819 174.900 0.088 0.000 1.269 232 G CA 0.001 45.152 45.100 0.086 0.000 0.919 232 G HN 0.402 nan 8.290 nan 0.000 0.574 233 N N -0.094 118.658 118.700 0.086 0.000 2.513 233 N HA 0.359 5.130 4.740 0.050 0.000 0.268 233 N C 1.020 176.563 175.510 0.055 0.000 1.180 233 N CA 0.780 53.853 53.050 0.039 0.000 0.948 233 N CB 1.293 39.769 38.487 -0.019 0.000 1.083 233 N HN 1.614 nan 8.380 nan 0.000 0.455 234 V N 0.798 120.728 119.914 0.026 0.000 3.166 234 V HA 0.500 4.650 4.120 0.050 0.000 0.332 234 V C 1.387 177.461 176.094 -0.033 0.000 1.434 234 V CA 0.257 62.577 62.300 0.034 0.000 1.121 234 V CB -0.400 31.473 31.823 0.084 0.000 1.062 234 V HN 0.611 nan 8.190 nan 0.000 0.489 235 A N 0.924 123.715 122.820 -0.048 0.000 1.948 235 A HA -0.171 4.179 4.320 0.050 0.000 0.220 235 A C 1.571 179.110 177.584 -0.075 0.000 1.177 235 A CA 2.460 54.465 52.037 -0.054 0.000 0.636 235 A CB -0.381 18.595 19.000 -0.039 0.000 0.815 235 A HN 0.602 nan 8.150 nan 0.000 0.449 236 D N -1.237 119.118 120.400 -0.074 0.000 2.440 236 D HA 0.445 5.115 4.640 0.050 0.000 0.216 236 D C 0.320 176.535 176.300 -0.142 0.000 1.150 236 D CA 0.552 54.508 54.000 -0.073 0.000 0.832 236 D CB 0.252 41.091 40.800 0.064 0.000 0.992 236 D HN 0.428 nan 8.370 nan 0.000 0.502 237 A N 0.196 122.919 122.820 -0.162 0.000 2.286 237 A HA 0.489 4.839 4.320 0.050 0.000 0.286 237 A C -0.928 176.569 177.584 -0.146 0.000 1.097 237 A CA -0.307 51.682 52.037 -0.081 0.000 0.821 237 A CB 0.431 19.508 19.000 0.129 0.000 1.076 237 A HN 0.073 nan 8.150 nan 0.000 0.490 238 Y N 1.909 122.229 120.300 0.034 0.000 2.842 238 Y HA 0.305 4.884 4.550 0.049 0.000 0.334 238 Y C 1.035 177.058 175.900 0.204 0.000 1.019 238 Y CA -0.512 57.635 58.100 0.077 0.000 1.258 238 Y CB 1.086 39.553 38.460 0.012 0.000 1.106 238 Y HN 0.328 nan 8.280 nan 0.000 0.545 239 V N 0.913 120.993 119.914 0.276 0.000 2.913 239 V HA -0.245 3.905 4.120 0.050 0.000 0.260 239 V C 0.916 177.136 176.094 0.210 0.000 1.098 239 V CA 1.840 64.309 62.300 0.282 0.000 1.121 239 V CB -0.514 31.384 31.823 0.125 0.000 0.714 239 V HN 0.662 nan 8.190 nan 0.000 0.487 240 N N 0.675 119.486 118.700 0.185 0.000 2.349 240 N HA -0.049 4.721 4.740 0.050 0.000 0.180 240 N C 1.701 177.300 175.510 0.149 0.000 1.024 240 N CA 0.672 53.801 53.050 0.130 0.000 0.869 240 N CB -0.292 38.253 38.487 0.096 0.000 1.022 240 N HN 0.420 nan 8.380 nan 0.000 0.433 241 E N 0.088 120.392 120.200 0.174 0.000 2.274 241 E HA -0.095 4.285 4.350 0.050 0.000 0.194 241 E C 1.068 177.773 176.600 0.175 0.000 0.996 241 E CA 0.269 56.742 56.400 0.121 0.000 0.840 241 E CB -0.161 29.575 29.700 0.059 0.000 0.772 241 E HN 0.396 nan 8.360 nan 0.000 0.491 242 W N 1.419 122.742 121.300 0.039 0.000 2.342 242 W HA -0.165 4.517 4.660 0.037 0.000 0.297 242 W C 1.784 178.309 176.519 0.010 0.000 1.213 242 W CA 1.715 59.079 57.345 0.032 0.000 1.251 242 W CB -0.554 28.937 29.460 0.051 0.000 1.136 242 W HN 0.030 nan 8.180 nan 0.000 0.526 243 S N -0.217 115.646 115.700 0.271 0.000 2.355 243 S HA -0.171 4.329 4.470 0.050 0.000 0.222 243 S C 1.769 176.436 174.600 0.111 0.000 1.031 243 S CA 2.078 60.357 58.200 0.131 0.000 0.993 243 S CB -0.884 62.346 63.200 0.049 0.000 0.859 243 S HN 0.203 nan 8.310 nan 0.000 0.453 244 T N 2.692 117.298 114.554 0.087 0.000 2.684 244 T HA -0.098 4.282 4.350 0.050 0.000 0.267 244 T C 2.182 176.899 174.700 0.029 0.000 1.036 244 T CA 1.661 63.786 62.100 0.041 0.000 1.148 244 T CB -0.562 68.316 68.868 0.016 0.000 0.863 244 T HN 0.382 nan 8.240 nan 0.000 0.436 245 S N 1.338 117.052 115.700 0.023 0.000 2.374 245 S HA -0.071 4.429 4.470 0.050 0.000 0.227 245 S C 2.044 176.667 174.600 0.038 0.000 1.037 245 S CA 0.916 59.095 58.200 -0.036 0.000 1.024 245 S CB -0.437 62.706 63.200 -0.095 0.000 0.861 245 S HN 0.361 nan 8.310 nan 0.000 0.456 246 I N 1.861 122.505 120.570 0.124 0.000 2.361 246 I HA -0.115 4.086 4.170 0.050 0.000 0.251 246 I C 2.413 178.588 176.117 0.096 0.000 1.133 246 I CA 1.203 62.589 61.300 0.143 0.000 1.413 246 I CB -1.114 36.993 38.000 0.179 0.000 1.073 246 I HN 0.316 nan 8.210 nan 0.000 0.424 247 E N 1.090 121.330 120.200 0.067 0.000 2.051 247 E HA -0.197 4.183 4.350 0.050 0.000 0.192 247 E C 1.825 178.444 176.600 0.032 0.000 0.991 247 E CA 0.989 57.413 56.400 0.040 0.000 0.799 247 E CB -0.568 29.146 29.700 0.024 0.000 0.748 247 E HN 0.489 nan 8.360 nan 0.000 0.449 248 N N 0.755 119.479 118.700 0.039 0.000 2.192 248 N HA -0.131 4.639 4.740 0.050 0.000 0.188 248 N C 1.981 177.557 175.510 0.109 0.000 1.013 248 N CA 0.888 53.977 53.050 0.064 0.000 0.863 248 N CB -0.370 38.162 38.487 0.074 0.000 0.990 248 N HN 0.029 nan 8.380 nan 0.000 0.430 249 V N 0.290 120.294 119.914 0.151 0.000 2.346 249 V HA -0.094 4.056 4.120 0.050 0.000 0.244 249 V C 2.168 178.294 176.094 0.054 0.000 1.037 249 V CA 1.354 63.768 62.300 0.190 0.000 1.029 249 V CB -0.633 31.353 31.823 0.272 0.000 0.663 249 V HN 0.233 nan 8.190 nan 0.000 0.454 250 S N -0.233 115.500 115.700 0.055 0.000 2.382 250 S HA -0.212 4.288 4.470 0.050 0.000 0.228 250 S C 1.966 176.533 174.600 -0.054 0.000 1.027 250 S CA 1.481 59.695 58.200 0.023 0.000 0.991 250 S CB -0.266 62.956 63.200 0.036 0.000 0.823 250 S HN 0.582 nan 8.310 nan 0.000 0.469 251 K N 0.898 121.249 120.400 -0.083 0.000 2.026 251 K HA -0.057 4.294 4.320 0.050 0.000 0.208 251 K C 2.427 178.877 176.600 -0.249 0.000 1.048 251 K CA 1.084 57.294 56.287 -0.129 0.000 0.929 251 K CB -0.143 32.294 32.500 -0.105 0.000 0.713 251 K HN 0.188 nan 8.250 nan 0.000 0.439 252 R N 0.130 120.375 120.500 -0.425 0.000 2.090 252 R HA -0.068 4.302 4.340 0.050 0.000 0.228 252 R C -0.121 175.651 176.300 -0.879 0.000 1.110 252 R CA 1.051 56.675 56.100 -0.793 0.000 0.973 252 R CB 0.248 29.744 30.300 -1.340 0.000 0.869 252 R HN 0.069 nan 8.270 nan 0.000 0.440 253 Y N 1.311 121.374 120.300 -0.395 0.000 2.464 253 Y HA 0.420 5.000 4.550 0.050 0.000 0.326 253 Y C -0.348 175.393 175.900 -0.265 0.000 0.969 253 Y CA -1.174 56.605 58.100 -0.535 0.000 1.270 253 Y CB 0.866 38.797 38.460 -0.883 0.000 1.103 253 Y HN -0.164 nan 8.280 nan 0.000 0.491 254 R N 0.947 121.418 120.500 -0.048 0.000 2.691 254 R HA 0.387 4.758 4.340 0.050 0.000 0.259 254 R C 0.313 176.666 176.300 0.089 0.000 1.048 254 R CA -0.897 55.213 56.100 0.017 0.000 1.086 254 R CB 0.380 30.679 30.300 -0.002 0.000 1.166 254 R HN 0.691 nan 8.270 nan 0.000 0.526 255 N N -0.031 118.728 118.700 0.098 0.000 2.747 255 N HA -0.184 4.586 4.740 0.050 0.000 0.249 255 N C -0.545 175.089 175.510 0.206 0.000 1.107 255 N CA 0.583 53.711 53.050 0.130 0.000 0.707 255 N CB -1.155 37.408 38.487 0.127 0.000 1.054 255 N HN 0.540 nan 8.380 nan 0.000 0.555 256 I N 1.089 121.791 120.570 0.219 0.000 2.662 256 I HA -0.071 4.129 4.170 0.050 0.000 0.285 256 I C 1.947 178.179 176.117 0.191 0.000 1.161 256 I CA 0.244 61.724 61.300 0.301 0.000 1.415 256 I CB 0.394 38.546 38.000 0.253 0.000 1.385 256 I HN 0.157 nan 8.210 nan 0.000 0.552 257 N N 5.147 123.946 118.700 0.165 0.000 2.173 257 N HA 0.028 4.798 4.740 0.050 0.000 0.184 257 N C 0.147 175.691 175.510 0.057 0.000 1.025 257 N CA 0.921 54.019 53.050 0.080 0.000 0.852 257 N CB 0.426 38.936 38.487 0.038 0.000 0.998 257 N HN 0.753 nan 8.380 nan 0.000 0.427 258 A N -0.075 122.777 122.820 0.053 0.000 2.604 258 A HA 0.585 4.935 4.320 0.050 0.000 0.295 258 A C -1.475 176.140 177.584 0.052 0.000 1.067 258 A CA -0.537 51.520 52.037 0.034 0.000 0.683 258 A CB 1.691 20.685 19.000 -0.009 0.000 1.281 258 A HN -0.103 nan 8.150 nan 0.000 0.407 259 V N 1.283 121.229 119.914 0.053 0.000 2.540 259 V HA 0.551 4.702 4.120 0.050 0.000 0.302 259 V C -0.576 175.541 176.094 0.037 0.000 1.035 259 V CA -0.598 61.742 62.300 0.067 0.000 0.873 259 V CB 1.730 33.610 31.823 0.095 0.000 0.992 259 V HN 0.722 nan 8.190 nan 0.000 0.428 260 V N 7.171 127.101 119.914 0.027 0.000 2.357 260 V HA 0.429 4.580 4.120 0.050 0.000 0.284 260 V C -2.428 173.670 176.094 0.007 0.000 1.018 260 V CA -1.804 60.496 62.300 0.000 0.000 0.841 260 V CB 1.782 33.586 31.823 -0.031 0.000 0.991 260 V HN 0.746 nan 8.190 nan 0.000 0.437 261 P HA 0.265 nan 4.420 nan 0.000 0.288 261 P C 0.834 178.102 177.300 -0.053 0.000 1.267 261 P CA -0.477 62.635 63.100 0.020 0.000 0.815 261 P CB 1.388 33.127 31.700 0.064 0.000 0.989 262 S N 1.441 117.073 115.700 -0.114 0.000 2.400 262 S HA -0.131 4.369 4.470 0.050 0.000 0.232 262 S C 0.547 174.844 174.600 -0.504 0.000 1.025 262 S CA 1.016 59.013 58.200 -0.339 0.000 0.993 262 S CB -0.924 62.022 63.200 -0.424 0.000 0.808 262 S HN 0.508 nan 8.310 nan 0.000 0.478 263 H N 1.181 120.262 119.070 0.020 0.000 2.658 263 H HA 0.615 5.226 4.556 0.091 0.000 0.337 263 H C 0.747 176.111 175.328 0.059 0.000 1.009 263 H CA 0.014 56.097 56.048 0.058 0.000 1.231 263 H CB 1.139 30.957 29.762 0.094 0.000 1.508 263 H HN 0.561 nan 8.280 nan 0.000 0.517 264 G N 2.428 111.314 108.800 0.144 0.000 2.434 264 G HA2 -0.160 3.830 3.960 0.050 0.000 0.671 264 G HA3 -0.160 3.830 3.960 0.050 0.000 0.671 264 G C -0.540 174.392 174.900 0.053 0.000 1.280 264 G CA -0.932 44.228 45.100 0.099 0.000 0.975 264 G HN 0.439 nan 8.290 nan 0.000 0.510 278 G N 1.878 110.686 108.800 0.013 0.000 3.166 278 G HA2 0.845 4.835 3.960 0.050 0.000 0.267 278 G HA3 0.845 4.835 3.960 0.050 0.000 0.267 278 G C -1.509 173.410 174.900 0.031 0.000 1.256 278 G CA 0.275 45.385 45.100 0.018 0.000 0.859 278 G HN 0.784 nan 8.290 nan 0.000 0.590 279 D N -1.223 119.201 120.400 0.040 0.000 2.726 279 D HA 0.253 4.923 4.640 0.050 0.000 0.241 279 D C 1.062 177.406 176.300 0.074 0.000 1.150 279 D CA -0.756 53.277 54.000 0.055 0.000 1.089 279 D CB 0.807 41.634 40.800 0.044 0.000 1.260 279 D HN 0.356 nan 8.370 nan 0.000 0.637 280 K N -0.825 119.623 120.400 0.080 0.000 2.360 280 K HA -0.044 4.306 4.320 0.050 0.000 0.201 280 K C 1.765 178.413 176.600 0.080 0.000 1.046 280 K CA 1.234 57.574 56.287 0.088 0.000 0.940 280 K CB -0.646 31.903 32.500 0.082 0.000 0.748 280 K HN 0.521 nan 8.250 nan 0.000 0.465 281 G N 0.542 109.383 108.800 0.068 0.000 2.448 281 G HA2 -0.162 3.828 3.960 0.050 0.000 0.218 281 G HA3 -0.162 3.828 3.960 0.050 0.000 0.218 281 G C 1.291 176.246 174.900 0.091 0.000 1.135 281 G CA 0.190 45.329 45.100 0.066 0.000 0.784 281 G HN 0.187 nan 8.290 nan 0.000 0.543 282 L N -0.045 121.235 121.223 0.097 0.000 2.217 282 L HA 0.075 4.445 4.340 0.050 0.000 0.211 282 L C 2.762 179.731 176.870 0.165 0.000 1.107 282 L CA 0.249 55.172 54.840 0.138 0.000 0.783 282 L CB -0.340 41.789 42.059 0.117 0.000 0.919 282 L HN 0.201 nan 8.230 nan 0.000 0.442 283 L N -0.328 120.974 121.223 0.131 0.000 2.017 283 L HA -0.225 4.146 4.340 0.050 0.000 0.208 283 L C 2.542 179.470 176.870 0.096 0.000 1.073 283 L CA 1.301 56.213 54.840 0.121 0.000 0.745 283 L CB -0.433 41.694 42.059 0.114 0.000 0.894 283 L HN 0.280 nan 8.230 nan 0.000 0.432 284 L N -0.974 120.304 121.223 0.091 0.000 2.083 284 L HA -0.266 4.105 4.340 0.050 0.000 0.209 284 L C 2.663 179.576 176.870 0.072 0.000 1.083 284 L CA 1.243 56.124 54.840 0.068 0.000 0.752 284 L CB -0.767 41.332 42.059 0.066 0.000 0.899 284 L HN 0.354 nan 8.230 nan 0.000 0.433 285 H N 0.256 119.334 119.070 0.014 0.000 2.321 285 H HA -0.152 4.419 4.556 0.024 0.000 0.300 285 H C 2.170 177.486 175.328 -0.020 0.000 1.087 285 H CA 2.216 58.265 56.048 0.001 0.000 1.319 285 H CB -0.238 29.532 29.762 0.013 0.000 1.379 285 H HN 0.136 nan 8.280 nan 0.000 0.501 286 T N 1.224 115.702 114.554 -0.127 0.000 2.699 286 T HA -0.168 4.212 4.350 0.050 0.000 0.268 286 T C 2.266 176.804 174.700 -0.270 0.000 1.036 286 T CA 1.604 63.573 62.100 -0.219 0.000 1.147 286 T CB -0.416 68.445 68.868 -0.012 0.000 0.862 286 T HN 0.255 nan 8.240 nan 0.000 0.446 287 L N 0.836 121.971 121.223 -0.147 0.000 2.131 287 L HA -0.105 4.265 4.340 0.050 0.000 0.210 287 L C 2.533 179.310 176.870 -0.154 0.000 1.092 287 L CA 1.071 55.833 54.840 -0.129 0.000 0.759 287 L CB -0.596 41.435 42.059 -0.046 0.000 0.903 287 L HN 0.153 nan 8.230 nan 0.000 0.435 288 D N 0.302 120.606 120.400 -0.160 0.000 2.117 288 D HA -0.150 4.520 4.640 0.050 0.000 0.197 288 D C 2.315 178.498 176.300 -0.196 0.000 0.987 288 D CA 1.275 55.188 54.000 -0.145 0.000 0.829 288 D CB -0.086 40.649 40.800 -0.109 0.000 0.961 288 D HN 0.312 nan 8.370 nan 0.000 0.460 289 L N 0.016 121.054 121.223 -0.308 0.000 2.291 289 L HA -0.039 4.331 4.340 0.050 0.000 0.214 289 L C 2.227 178.933 176.870 -0.273 0.000 1.120 289 L CA 0.328 54.990 54.840 -0.298 0.000 0.799 289 L CB -0.134 41.695 42.059 -0.383 0.000 0.925 289 L HN -0.014 nan 8.230 nan 0.000 0.446 290 L N -0.903 120.144 121.223 -0.293 0.000 2.509 290 L HA 0.027 4.397 4.340 0.050 0.000 0.222 290 L C 1.313 178.092 176.870 -0.152 0.000 1.123 290 L CA 0.231 54.910 54.840 -0.269 0.000 0.856 290 L CB -0.130 41.737 42.059 -0.318 0.000 0.985 290 L HN 0.120 nan 8.230 nan 0.000 0.456 291 K N 0.000 120.325 120.400 -0.126 0.000 2.780 291 K HA 0.000 4.350 4.320 0.050 0.000 0.191 291 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 291 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543