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 3dy7_1_A DATA FIRST_RESID 62 DATA SEQUENCE ELKDDDFEKI SELGAGNGGV VFKVSHKPSG LVMARKLIHL EIKPAIRNQI DATA SEQUENCE IRELQVLHEC NSPYIVGFYG AFYSDGEISI CMEHMDGGSL DQVLKKAGRI DATA SEQUENCE PEQILGKVSI AVIKGLTYLR EKHKIMHRDV KPSNILVNSR GEIKLCDFGV DATA SEQUENCE SGQLIDSMAN XXXGTRSYMS PERLQGTHYS VQSDIWSMGL SLVEMAVGRY DATA SEQUENCE PIPPPXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPMAIF DATA SEQUENCE ELLDYIVNEP PPKLPSGVFS LEFQDFVNKC LIKNPAERAD LKQLMVHAFI DATA SEQUENCE KRS 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.648 176.600 0.081 0.000 1.382 62 E CA 0.000 56.440 56.400 0.067 0.000 0.976 62 E CB 0.000 29.742 29.700 0.070 0.000 0.812 63 L N 2.292 123.576 121.223 0.102 0.000 2.295 63 L HA 0.593 4.933 4.340 0.000 0.000 0.285 63 L C -0.615 176.165 176.870 -0.149 0.000 1.035 63 L CA 0.068 54.979 54.840 0.118 0.000 0.806 63 L CB 1.548 43.788 42.059 0.301 0.000 1.214 63 L HN 0.048 nan 8.230 nan 0.000 0.426 64 K N 1.066 121.343 120.400 -0.205 0.000 2.443 64 K HA 0.282 4.602 4.320 0.000 0.000 0.251 64 K C 0.094 176.442 176.600 -0.420 0.000 0.972 64 K CA -0.700 55.290 56.287 -0.494 0.000 0.833 64 K CB 1.925 34.313 32.500 -0.187 0.000 1.317 64 K HN 0.460 nan 8.250 nan 0.000 0.441 65 D N 0.656 120.780 120.400 -0.461 0.000 2.117 65 D HA -0.172 4.468 4.640 0.000 0.000 0.198 65 D C 1.150 177.517 176.300 0.111 0.000 0.982 65 D CA 1.697 55.653 54.000 -0.073 0.000 0.828 65 D CB 0.273 41.081 40.800 0.012 0.000 0.967 65 D HN 0.643 nan 8.370 nan 0.000 0.464 66 D N -0.312 120.106 120.400 0.030 0.000 2.269 66 D HA -0.143 4.497 4.640 0.000 0.000 0.208 66 D C 0.770 177.089 176.300 0.031 0.000 0.963 66 D CA 0.546 54.564 54.000 0.030 0.000 0.864 66 D CB -0.606 40.187 40.800 -0.011 0.000 0.936 66 D HN 0.184 nan 8.370 nan 0.000 0.505 67 D N -0.701 119.717 120.400 0.031 0.000 2.332 67 D HA 0.092 4.732 4.640 0.000 0.000 0.244 67 D C -0.467 175.699 176.300 -0.224 0.000 1.136 67 D CA 0.204 54.135 54.000 -0.115 0.000 0.884 67 D CB -0.200 40.492 40.800 -0.179 0.000 0.906 67 D HN 0.222 nan 8.370 nan 0.000 0.520 68 F N -0.061 119.897 119.950 0.014 0.000 2.611 68 F HA 0.344 4.871 4.527 0.000 0.000 0.324 68 F C 0.387 176.183 175.800 -0.007 0.000 1.061 68 F CA -0.982 57.044 58.000 0.044 0.000 0.954 68 F CB 2.135 41.193 39.000 0.096 0.000 1.301 68 F HN -0.391 nan 8.300 nan 0.000 0.482 69 E N 2.230 122.548 120.200 0.196 0.000 2.361 69 E HA 0.173 4.523 4.350 0.000 0.000 0.270 69 E C -1.387 175.239 176.600 0.044 0.000 0.911 69 E CA -0.848 55.592 56.400 0.067 0.000 0.818 69 E CB 1.579 31.285 29.700 0.009 0.000 1.332 69 E HN 0.477 nan 8.360 nan 0.000 0.402 70 K N 3.622 124.001 120.400 -0.034 0.000 2.504 70 K HA -0.003 4.317 4.320 0.000 0.000 0.278 70 K C 0.650 177.222 176.600 -0.047 0.000 1.025 70 K CA 0.669 56.886 56.287 -0.117 0.000 1.093 70 K CB 0.307 32.651 32.500 -0.261 0.000 0.873 70 K HN 0.534 nan 8.250 nan 0.000 0.483 71 I N 0.862 121.431 120.570 -0.001 0.000 3.366 71 I HA 0.026 4.197 4.170 0.000 0.000 0.267 71 I C 0.388 176.528 176.117 0.039 0.000 1.149 71 I CA 0.153 61.461 61.300 0.014 0.000 1.436 71 I CB 0.381 38.389 38.000 0.012 0.000 1.379 71 I HN 0.745 nan 8.210 nan 0.000 0.460 72 S N -0.388 115.371 115.700 0.099 0.000 2.727 72 S HA 0.409 4.879 4.470 0.000 0.000 0.278 72 S C -1.017 173.764 174.600 0.302 0.000 1.186 72 S CA -0.840 57.448 58.200 0.147 0.000 0.836 72 S CB 2.186 65.446 63.200 0.100 0.000 1.186 72 S HN 0.160 nan 8.310 nan 0.000 0.499 73 E N -0.061 120.296 120.200 0.262 0.000 2.145 73 E HA 0.522 4.872 4.350 0.000 0.000 0.270 73 E C -0.013 176.624 176.600 0.063 0.000 0.906 73 E CA -0.743 55.789 56.400 0.221 0.000 0.761 73 E CB 1.048 30.855 29.700 0.178 0.000 1.116 73 E HN 0.632 nan 8.360 nan 0.000 0.408 74 L N 3.319 124.541 121.223 -0.003 0.000 2.209 74 L HA 0.351 4.691 4.340 0.000 0.000 0.207 74 L C 1.084 177.936 176.870 -0.030 0.000 1.094 74 L CA 0.872 55.721 54.840 0.015 0.000 0.790 74 L CB 0.029 42.114 42.059 0.043 0.000 0.932 74 L HN 0.756 nan 8.230 nan 0.000 0.447 75 G N -1.230 107.511 108.800 -0.097 0.000 2.320 75 G HA2 0.514 4.474 3.960 0.000 0.000 0.297 75 G HA3 0.514 4.474 3.960 0.000 0.000 0.297 75 G C -2.170 172.652 174.900 -0.130 0.000 1.344 75 G CA -0.074 44.977 45.100 -0.083 0.000 0.851 75 G HN 0.159 nan 8.290 nan 0.000 0.567 76 A N -1.372 121.392 122.820 -0.092 0.000 2.572 76 A HA 1.070 5.390 4.320 0.000 0.000 0.295 76 A C 0.208 177.757 177.584 -0.058 0.000 1.072 76 A CA 0.514 52.493 52.037 -0.096 0.000 0.691 76 A CB 1.584 20.525 19.000 -0.099 0.000 1.291 76 A HN 2.406 nan 8.150 nan 0.000 0.404 77 G N -0.522 108.247 108.800 -0.052 0.000 3.058 77 G HA2 0.432 4.392 3.960 0.000 0.000 0.282 77 G HA3 0.432 4.392 3.960 0.000 0.000 0.282 77 G C -0.848 174.037 174.900 -0.024 0.000 1.248 77 G CA -0.709 44.373 45.100 -0.030 0.000 0.822 77 G HN 0.682 nan 8.290 nan 0.000 0.579 78 N N 1.083 119.775 118.700 -0.013 0.000 2.498 78 N HA 0.335 5.075 4.740 0.000 0.000 0.277 78 N C 0.916 176.422 175.510 -0.007 0.000 1.208 78 N CA 0.973 54.018 53.050 -0.008 0.000 1.029 78 N CB 0.366 38.853 38.487 -0.001 0.000 1.403 78 N HN 1.036 nan 8.380 nan 0.000 0.500 79 G N 0.888 109.682 108.800 -0.009 0.000 2.255 79 G HA2 -0.158 3.802 3.960 0.000 0.000 0.196 79 G HA3 -0.158 3.802 3.960 0.000 0.000 0.196 79 G C 0.183 175.084 174.900 0.001 0.000 0.998 79 G CA -0.273 44.829 45.100 0.004 0.000 0.656 79 G HN 0.709 nan 8.290 nan 0.000 0.490 80 G N -1.067 107.719 108.800 -0.023 0.000 2.638 80 G HA2 0.728 4.688 3.960 0.000 0.000 0.302 80 G HA3 0.728 4.688 3.960 0.000 0.000 0.302 80 G C -1.354 173.497 174.900 -0.082 0.000 1.365 80 G CA 0.035 45.108 45.100 -0.045 0.000 0.987 80 G HN 1.165 nan 8.290 nan 0.000 0.495 81 V N 1.666 121.509 119.914 -0.119 0.000 2.680 81 V HA 0.785 4.905 4.120 0.000 0.000 0.309 81 V C -0.894 174.996 176.094 -0.341 0.000 1.052 81 V CA -0.555 61.596 62.300 -0.248 0.000 0.908 81 V CB 2.019 33.675 31.823 -0.279 0.000 1.001 81 V HN 0.589 nan 8.190 nan 0.000 0.431 82 V N 6.878 126.529 119.914 -0.439 0.000 2.588 82 V HA 0.575 4.695 4.120 0.000 0.000 0.304 82 V C -0.837 174.991 176.094 -0.442 0.000 1.042 82 V CA -0.486 61.616 62.300 -0.330 0.000 0.877 82 V CB 1.712 33.453 31.823 -0.137 0.000 0.996 82 V HN 0.755 nan 8.190 nan 0.000 0.425 83 F N 2.620 122.581 119.950 0.018 0.000 2.480 83 F HA 0.506 5.033 4.527 -0.000 0.000 0.329 83 F C 0.411 176.245 175.800 0.057 0.000 1.091 83 F CA -0.811 57.208 58.000 0.032 0.000 0.972 83 F CB 1.757 40.769 39.000 0.019 0.000 1.150 83 F HN 0.299 nan 8.300 nan 0.000 0.467 84 K N 3.600 124.156 120.400 0.262 0.000 2.378 84 K HA 0.443 4.763 4.320 0.000 0.000 0.288 84 K C -0.907 175.777 176.600 0.141 0.000 1.057 84 K CA -0.240 56.135 56.287 0.146 0.000 0.971 84 K CB 0.258 32.789 32.500 0.053 0.000 0.975 84 K HN 0.581 nan 8.250 nan 0.000 0.475 85 V N -0.117 119.884 119.914 0.144 0.000 3.141 85 V HA 0.612 4.732 4.120 0.000 0.000 0.312 85 V C -0.863 175.324 176.094 0.154 0.000 1.157 85 V CA -0.981 61.420 62.300 0.169 0.000 1.041 85 V CB 1.840 33.830 31.823 0.279 0.000 1.071 85 V HN 0.613 nan 8.190 nan 0.000 0.441 86 S N 0.082 115.867 115.700 0.142 0.000 2.478 86 S HA 0.417 4.887 4.470 0.000 0.000 0.312 86 S C -0.563 174.042 174.600 0.009 0.000 1.094 86 S CA -0.519 57.715 58.200 0.056 0.000 1.081 86 S CB 0.337 63.533 63.200 -0.006 0.000 1.007 86 S HN 1.111 nan 8.310 nan 0.000 0.475 87 H N 5.427 124.363 119.070 -0.224 0.000 2.908 87 H HA 0.256 4.812 4.556 0.000 0.000 0.269 87 H C 1.037 176.139 175.328 -0.377 0.000 1.303 87 H CA -0.203 55.519 56.048 -0.544 0.000 1.341 87 H CB 0.301 29.740 29.762 -0.537 0.000 1.519 87 H HN 0.724 nan 8.280 nan 0.000 0.505 88 K N 3.549 123.631 120.400 -0.529 0.000 2.032 88 K HA -0.166 4.155 4.320 0.000 0.000 0.218 88 K C -0.816 175.526 176.600 -0.430 0.000 1.054 88 K CA 1.897 57.958 56.287 -0.378 0.000 0.941 88 K CB -0.811 31.521 32.500 -0.280 0.000 0.720 88 K HN 0.509 nan 8.250 nan 0.000 0.449 89 P HA -0.161 nan 4.420 nan 0.000 0.220 89 P C 1.060 178.157 177.300 -0.338 0.000 1.144 89 P CA 1.620 64.451 63.100 -0.448 0.000 0.800 89 P CB 0.095 31.488 31.700 -0.511 0.000 0.772 90 S N -3.866 111.606 115.700 -0.380 0.000 2.589 90 S HA 0.387 4.857 4.470 0.000 0.000 0.235 90 S C 1.710 176.237 174.600 -0.120 0.000 1.051 90 S CA 0.598 58.697 58.200 -0.169 0.000 0.978 90 S CB -0.287 62.901 63.200 -0.020 0.000 0.929 90 S HN 0.236 nan 8.310 nan 0.000 0.523 91 G N 1.598 110.310 108.800 -0.147 0.000 2.267 91 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 91 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 91 G C 0.044 174.904 174.900 -0.067 0.000 0.998 91 G CA 0.314 45.356 45.100 -0.096 0.000 0.620 91 G HN 0.568 nan 8.290 nan 0.000 0.529 92 L N 1.293 122.476 121.223 -0.066 0.000 2.499 92 L HA 0.314 4.654 4.340 0.000 0.000 0.273 92 L C 0.991 177.840 176.870 -0.036 0.000 1.195 92 L CA -0.249 54.552 54.840 -0.065 0.000 0.882 92 L CB 1.026 42.986 42.059 -0.165 0.000 1.133 92 L HN 0.009 nan 8.230 nan 0.000 0.483 93 V N 5.904 125.814 119.914 -0.007 0.000 2.461 93 V HA 0.278 4.398 4.120 0.000 0.000 0.275 93 V C 0.469 176.611 176.094 0.081 0.000 1.047 93 V CA 0.112 62.418 62.300 0.009 0.000 0.955 93 V CB 1.216 33.012 31.823 -0.044 0.000 0.988 93 V HN 0.697 nan 8.190 nan 0.000 0.471 94 M N 3.675 123.351 119.600 0.127 0.000 2.727 94 M HA 0.765 5.245 4.480 0.000 0.000 0.300 94 M C -0.435 176.009 176.300 0.240 0.000 1.246 94 M CA -0.715 54.722 55.300 0.229 0.000 0.835 94 M CB 2.342 35.079 32.600 0.228 0.000 1.755 94 M HN 0.559 nan 8.290 nan 0.000 0.473 95 A N 1.563 124.537 122.820 0.256 0.000 2.304 95 A HA 0.723 5.043 4.320 0.000 0.000 0.323 95 A C -0.875 176.789 177.584 0.134 0.000 1.195 95 A CA -0.576 51.582 52.037 0.201 0.000 0.826 95 A CB 0.838 19.947 19.000 0.183 0.000 1.184 95 A HN 0.852 nan 8.150 nan 0.000 0.496 96 R N 2.461 123.022 120.500 0.102 0.000 2.437 96 R HA 0.421 4.762 4.340 0.000 0.000 0.310 96 R C -0.909 175.388 176.300 -0.005 0.000 0.955 96 R CA -0.463 55.641 56.100 0.007 0.000 0.851 96 R CB 1.041 31.303 30.300 -0.063 0.000 1.161 96 R HN 0.726 nan 8.270 nan 0.000 0.446 97 K N 6.273 126.634 120.400 -0.065 0.000 2.293 97 K HA 0.237 4.557 4.320 0.000 0.000 0.267 97 K C -0.907 175.631 176.600 -0.104 0.000 1.010 97 K CA -0.697 55.541 56.287 -0.081 0.000 0.875 97 K CB 0.805 33.257 32.500 -0.079 0.000 1.106 97 K HN 0.372 nan 8.250 nan 0.000 0.450 98 L N 6.526 127.706 121.223 -0.072 0.000 2.265 98 L HA 0.411 4.751 4.340 0.000 0.000 0.288 98 L C 0.077 176.919 176.870 -0.047 0.000 1.058 98 L CA -0.351 54.451 54.840 -0.062 0.000 0.809 98 L CB 0.642 42.713 42.059 0.020 0.000 1.179 98 L HN 0.614 nan 8.230 nan 0.000 0.429 99 I N 2.888 123.425 120.570 -0.055 0.000 2.382 99 I HA 0.204 4.374 4.170 0.000 0.000 0.285 99 I C 0.000 176.127 176.117 0.017 0.000 1.007 99 I CA -0.699 60.595 61.300 -0.011 0.000 1.142 99 I CB 1.272 39.259 38.000 -0.023 0.000 1.289 99 I HN 0.531 nan 8.210 nan 0.000 0.453 100 H N 6.743 125.805 119.070 -0.014 0.000 2.944 100 H HA 0.366 4.922 4.556 -0.000 0.000 0.278 100 H C -1.217 174.128 175.328 0.030 0.000 1.083 100 H CA -0.021 56.030 56.048 0.005 0.000 1.479 100 H CB 0.460 30.224 29.762 0.004 0.000 1.486 100 H HN 0.292 nan 8.280 nan 0.000 0.493 101 L N 5.360 126.589 121.223 0.009 0.000 2.404 101 L HA 0.188 4.528 4.340 0.000 0.000 0.272 101 L C -0.400 176.520 176.870 0.083 0.000 0.980 101 L CA -0.592 54.299 54.840 0.085 0.000 0.836 101 L CB 1.771 43.874 42.059 0.074 0.000 1.238 101 L HN 0.729 nan 8.230 nan 0.000 0.408 102 E N 4.586 124.856 120.200 0.116 0.000 1.814 102 E HA 0.318 4.668 4.350 0.000 0.000 0.264 102 E C -0.663 175.969 176.600 0.052 0.000 1.179 102 E CA -0.068 56.389 56.400 0.096 0.000 0.972 102 E CB 0.846 30.610 29.700 0.107 0.000 1.077 102 E HN 0.260 nan 8.360 nan 0.000 0.417 103 I N 1.780 122.367 120.570 0.027 0.000 2.894 103 I HA 0.132 4.303 4.170 0.000 0.000 0.302 103 I C -0.628 175.447 176.117 -0.070 0.000 1.188 103 I CA -0.809 60.480 61.300 -0.018 0.000 1.014 103 I CB 1.919 39.906 38.000 -0.020 0.000 1.242 103 I HN 0.112 nan 8.210 nan 0.000 0.430 104 K N 6.066 126.428 120.400 -0.063 0.000 2.258 104 K HA 0.262 4.582 4.320 0.000 0.000 0.264 104 K C -1.895 174.633 176.600 -0.120 0.000 1.007 104 K CA -1.152 55.091 56.287 -0.074 0.000 0.941 104 K CB 0.091 32.565 32.500 -0.044 0.000 0.966 104 K HN 0.288 nan 8.250 nan 0.000 0.480 105 P HA -0.259 nan 4.420 nan 0.000 0.217 105 P C 0.849 178.088 177.300 -0.102 0.000 1.148 105 P CA 1.501 64.519 63.100 -0.137 0.000 0.828 105 P CB 0.113 31.762 31.700 -0.086 0.000 0.783 106 A N -0.676 122.103 122.820 -0.068 0.000 1.898 106 A HA -0.163 4.157 4.320 0.000 0.000 0.216 106 A C 2.206 179.761 177.584 -0.049 0.000 1.181 106 A CA 1.597 53.606 52.037 -0.047 0.000 0.620 106 A CB -1.496 17.485 19.000 -0.031 0.000 0.819 106 A HN 0.286 nan 8.150 nan 0.000 0.442 107 I N -1.289 119.246 120.570 -0.057 0.000 2.400 107 I HA -0.095 4.075 4.170 0.000 0.000 0.248 107 I C 2.406 178.484 176.117 -0.065 0.000 1.109 107 I CA 1.377 62.648 61.300 -0.049 0.000 1.425 107 I CB -0.305 37.671 38.000 -0.039 0.000 1.094 107 I HN 0.358 nan 8.210 nan 0.000 0.425 108 R N 1.159 121.589 120.500 -0.118 0.000 2.133 108 R HA -0.275 4.065 4.340 0.000 0.000 0.247 108 R C 1.591 177.831 176.300 -0.100 0.000 1.151 108 R CA 2.600 58.595 56.100 -0.176 0.000 0.971 108 R CB -0.653 29.385 30.300 -0.436 0.000 0.866 108 R HN 0.458 nan 8.270 nan 0.000 0.447 109 N N 0.076 118.729 118.700 -0.078 0.000 2.300 109 N HA -0.083 4.658 4.740 0.000 0.000 0.179 109 N C 1.743 177.250 175.510 -0.005 0.000 1.016 109 N CA 0.800 53.835 53.050 -0.026 0.000 0.876 109 N CB -0.026 38.449 38.487 -0.021 0.000 0.979 109 N HN 0.260 nan 8.380 nan 0.000 0.432 110 Q N 0.515 120.307 119.800 -0.015 0.000 2.002 110 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 110 Q C 2.084 178.082 176.000 -0.003 0.000 0.988 110 Q CA 1.157 56.956 55.803 -0.007 0.000 0.843 110 Q CB -0.320 28.410 28.738 -0.014 0.000 0.908 110 Q HN 0.460 nan 8.270 nan 0.000 0.420 111 I N 0.785 121.350 120.570 -0.009 0.000 2.151 111 I HA -0.313 3.857 4.170 0.000 0.000 0.243 111 I C 2.270 178.388 176.117 0.001 0.000 1.080 111 I CA 0.823 62.117 61.300 -0.011 0.000 1.339 111 I CB -0.432 37.562 38.000 -0.010 0.000 1.039 111 I HN 0.205 nan 8.210 nan 0.000 0.409 112 I N 0.626 121.212 120.570 0.026 0.000 2.163 112 I HA -0.308 3.862 4.170 0.000 0.000 0.243 112 I C 2.637 178.792 176.117 0.064 0.000 1.085 112 I CA 1.620 62.958 61.300 0.063 0.000 1.347 112 I CB -1.383 36.674 38.000 0.096 0.000 1.044 112 I HN 0.305 nan 8.210 nan 0.000 0.408 113 R N 0.657 121.186 120.500 0.048 0.000 2.152 113 R HA -0.163 4.177 4.340 0.000 0.000 0.232 113 R C 1.969 178.289 176.300 0.035 0.000 1.117 113 R CA 1.282 57.412 56.100 0.050 0.000 0.981 113 R CB 0.071 30.393 30.300 0.036 0.000 0.870 113 R HN 0.458 nan 8.270 nan 0.000 0.451 114 E N -0.418 119.787 120.200 0.008 0.000 2.318 114 E HA -0.071 4.279 4.350 0.000 0.000 0.193 114 E C 1.351 177.916 176.600 -0.058 0.000 0.998 114 E CA 0.082 56.473 56.400 -0.016 0.000 0.859 114 E CB 0.299 29.985 29.700 -0.023 0.000 0.812 114 E HN 0.134 nan 8.360 nan 0.000 0.492 115 L N 1.140 122.322 121.223 -0.069 0.000 2.313 115 L HA -0.091 4.249 4.340 0.000 0.000 0.214 115 L C 2.036 178.774 176.870 -0.220 0.000 1.119 115 L CA 1.289 56.018 54.840 -0.185 0.000 0.809 115 L CB -0.549 41.441 42.059 -0.115 0.000 0.933 115 L HN 0.070 nan 8.230 nan 0.000 0.449 116 Q N -0.532 119.271 119.800 0.006 0.000 2.197 116 Q HA -0.140 4.200 4.340 0.000 0.000 0.207 116 Q C 2.392 178.438 176.000 0.077 0.000 0.984 116 Q CA 1.099 56.995 55.803 0.154 0.000 0.869 116 Q CB -0.760 28.091 28.738 0.188 0.000 0.906 116 Q HN 0.324 nan 8.270 nan 0.000 0.426 117 V N 1.213 121.113 119.914 -0.023 0.000 2.546 117 V HA -0.250 3.870 4.120 0.000 0.000 0.254 117 V C 2.256 178.282 176.094 -0.114 0.000 1.076 117 V CA 1.304 63.591 62.300 -0.022 0.000 1.087 117 V CB -0.665 31.141 31.823 -0.029 0.000 0.674 117 V HN 0.311 nan 8.190 nan 0.000 0.470 118 L N -0.956 120.054 121.223 -0.356 0.000 2.353 118 L HA -0.189 4.151 4.340 0.000 0.000 0.220 118 L C 2.297 179.072 176.870 -0.159 0.000 1.133 118 L CA 1.334 55.850 54.840 -0.541 0.000 0.798 118 L CB -0.791 40.368 42.059 -1.500 0.000 0.922 118 L HN 0.427 nan 8.230 nan 0.000 0.445 119 H N -0.622 118.538 119.070 0.149 0.000 2.457 119 H HA -0.111 4.445 4.556 0.000 0.000 0.294 119 H C 1.705 177.133 175.328 0.166 0.000 1.064 119 H CA 0.797 57.013 56.048 0.280 0.000 1.330 119 H CB 0.347 30.267 29.762 0.264 0.000 1.395 119 H HN 0.163 nan 8.280 nan 0.000 0.541 120 E N -0.656 119.685 120.200 0.234 0.000 2.489 120 E HA 0.051 4.401 4.350 0.000 0.000 0.193 120 E C -0.177 176.574 176.600 0.251 0.000 1.057 120 E CA 0.019 56.568 56.400 0.249 0.000 0.866 120 E CB 0.126 30.010 29.700 0.306 0.000 0.916 120 E HN 0.278 nan 8.360 nan 0.000 0.500 121 C N 2.806 122.164 119.300 0.098 0.000 2.183 121 C HA 0.305 4.765 4.460 0.000 0.000 0.409 121 C C -0.126 174.924 174.990 0.099 0.000 1.022 121 C CA -0.980 58.098 59.018 0.100 0.000 1.367 121 C CB -1.687 26.055 27.740 0.003 0.000 1.650 121 C HN 0.169 nan 8.230 nan 0.000 0.499 122 N N 2.029 120.799 118.700 0.116 0.000 2.417 122 N HA 0.495 5.235 4.740 0.000 0.000 0.274 122 N C -0.616 174.726 175.510 -0.281 0.000 0.987 122 N CA 0.132 53.162 53.050 -0.034 0.000 0.912 122 N CB 1.985 40.494 38.487 0.037 0.000 1.177 122 N HN 0.586 nan 8.380 nan 0.000 0.490 123 S N 1.973 117.463 115.700 -0.349 0.000 2.552 123 S HA 0.424 4.894 4.470 0.000 0.000 0.272 123 S C -2.581 171.803 174.600 -0.359 0.000 1.150 123 S CA -0.915 56.995 58.200 -0.484 0.000 0.849 123 S CB 1.609 64.303 63.200 -0.842 0.000 1.113 123 S HN 0.155 nan 8.310 nan 0.000 0.458 124 P HA 0.202 nan 4.420 nan 0.000 0.245 124 P C -0.100 176.869 177.300 -0.551 0.000 1.212 124 P CA 0.625 63.407 63.100 -0.530 0.000 0.774 124 P CB -0.294 30.991 31.700 -0.692 0.000 0.999 125 Y N -1.380 118.856 120.300 -0.106 0.000 2.467 125 Y HA 0.231 4.781 4.550 0.000 0.000 0.250 125 Y C 0.790 176.664 175.900 -0.044 0.000 1.155 125 Y CA -0.614 57.449 58.100 -0.061 0.000 1.249 125 Y CB 0.567 38.998 38.460 -0.047 0.000 1.146 125 Y HN -0.174 nan 8.280 nan 0.000 0.524 126 I N 0.705 121.279 120.570 0.007 0.000 2.465 126 I HA 0.218 4.388 4.170 0.000 0.000 0.291 126 I C -0.041 176.107 176.117 0.051 0.000 1.014 126 I CA -1.441 59.891 61.300 0.054 0.000 1.093 126 I CB 1.537 39.530 38.000 -0.011 0.000 1.267 126 I HN -0.305 nan 8.210 nan 0.000 0.431 127 V N 5.016 124.995 119.914 0.109 0.000 2.694 127 V HA 0.156 4.276 4.120 0.000 0.000 0.306 127 V C 1.300 177.408 176.094 0.023 0.000 1.054 127 V CA -0.079 62.254 62.300 0.054 0.000 1.161 127 V CB 0.592 32.451 31.823 0.059 0.000 0.916 127 V HN 0.974 nan 8.190 nan 0.000 0.490 128 G N 3.623 112.394 108.800 -0.047 0.000 2.554 128 G HA2 0.324 4.284 3.960 0.000 0.000 0.238 128 G HA3 0.324 4.284 3.960 0.000 0.000 0.238 128 G C -0.946 173.841 174.900 -0.189 0.000 1.259 128 G CA -0.144 44.871 45.100 -0.141 0.000 0.843 128 G HN 0.660 nan 8.290 nan 0.000 0.582 129 F N 1.712 121.413 119.950 -0.416 0.000 2.540 129 F HA 0.586 5.113 4.527 0.000 0.000 0.317 129 F C -0.064 175.425 175.800 -0.517 0.000 1.104 129 F CA -1.098 56.655 58.000 -0.412 0.000 0.913 129 F CB 1.713 40.532 39.000 -0.303 0.000 1.170 129 F HN 0.427 nan 8.300 nan 0.000 0.450 130 Y N 3.277 123.085 120.300 -0.821 0.000 2.506 130 Y HA 0.613 5.163 4.550 0.000 0.000 0.287 130 Y C 1.136 176.538 175.900 -0.830 0.000 1.147 130 Y CA 0.023 57.773 58.100 -0.584 0.000 1.241 130 Y CB 0.325 38.626 38.460 -0.266 0.000 1.279 130 Y HN 0.682 nan 8.280 nan 0.000 0.527 131 G N -0.925 107.232 108.800 -1.072 0.000 2.466 131 G HA2 0.608 4.569 3.960 0.000 0.000 0.291 131 G HA3 0.608 4.569 3.960 0.000 0.000 0.291 131 G C -2.002 172.786 174.900 -0.187 0.000 1.460 131 G CA -0.219 44.553 45.100 -0.547 0.000 0.791 131 G HN 0.265 nan 8.290 nan 0.000 0.505 132 A N -0.432 122.500 122.820 0.187 0.000 2.449 132 A HA 1.011 5.332 4.320 0.000 0.000 0.302 132 A C -0.930 176.764 177.584 0.184 0.000 1.048 132 A CA -0.597 51.510 52.037 0.116 0.000 0.708 132 A CB 1.159 20.286 19.000 0.211 0.000 1.274 132 A HN 2.121 nan 8.150 nan 0.000 0.410 133 F N -0.722 119.281 119.950 0.089 0.000 2.745 133 F HA 0.742 5.269 4.527 -0.000 0.000 0.316 133 F C -1.402 174.466 175.800 0.113 0.000 1.155 133 F CA -1.426 56.636 58.000 0.104 0.000 0.937 133 F CB 1.035 40.086 39.000 0.085 0.000 1.361 133 F HN 0.589 nan 8.300 nan 0.000 0.472 134 Y N 1.032 121.502 120.300 0.283 0.000 2.352 134 Y HA 0.644 5.194 4.550 0.001 0.000 0.339 134 Y C -0.697 175.344 175.900 0.235 0.000 0.992 134 Y CA -0.534 57.655 58.100 0.148 0.000 1.100 134 Y CB 1.712 40.216 38.460 0.073 0.000 1.192 134 Y HN 0.861 nan 8.280 nan 0.000 0.458 135 S N 5.986 121.399 115.700 -0.479 0.000 2.737 135 S HA 0.270 4.741 4.470 0.000 0.000 0.269 135 S C -1.667 172.652 174.600 -0.467 0.000 1.150 135 S CA -0.666 57.376 58.200 -0.263 0.000 1.077 135 S CB 0.151 63.387 63.200 0.061 0.000 1.075 135 S HN 0.857 nan 8.310 nan 0.000 0.476 136 D N 3.543 123.728 120.400 -0.357 0.000 3.142 136 D HA -0.153 4.487 4.640 0.000 0.000 0.221 136 D C 0.998 177.116 176.300 -0.304 0.000 1.193 136 D CA 2.228 56.108 54.000 -0.200 0.000 0.900 136 D CB -1.152 39.606 40.800 -0.070 0.000 0.886 136 D HN 1.579 nan 8.370 nan 0.000 0.399 137 G N 1.568 110.178 108.800 -0.316 0.000 2.221 137 G HA2 -0.276 3.684 3.960 0.000 0.000 0.265 137 G HA3 -0.276 3.684 3.960 0.000 0.000 0.265 137 G C 0.128 174.636 174.900 -0.654 0.000 1.041 137 G CA 0.773 45.696 45.100 -0.295 0.000 0.807 137 G HN 0.633 nan 8.290 nan 0.000 0.502 138 E N -0.696 119.135 120.200 -0.616 0.000 2.531 138 E HA 0.394 4.744 4.350 0.000 0.000 0.323 138 E C -0.560 175.798 176.600 -0.403 0.000 0.908 138 E CA -0.847 55.299 56.400 -0.423 0.000 0.792 138 E CB 0.743 30.264 29.700 -0.299 0.000 1.360 138 E HN 0.203 nan 8.360 nan 0.000 0.394 139 I N 2.536 123.004 120.570 -0.171 0.000 2.440 139 I HA 0.457 4.627 4.170 0.000 0.000 0.294 139 I C -0.796 175.185 176.117 -0.226 0.000 0.995 139 I CA 0.012 61.247 61.300 -0.108 0.000 1.306 139 I CB 1.572 39.597 38.000 0.043 0.000 1.407 139 I HN 0.444 nan 8.210 nan 0.000 0.501 140 S N 7.661 123.122 115.700 -0.398 0.000 2.498 140 S HA 0.602 5.072 4.470 0.000 0.000 0.317 140 S C -0.427 173.906 174.600 -0.444 0.000 1.090 140 S CA -0.523 57.337 58.200 -0.567 0.000 1.089 140 S CB 1.050 63.516 63.200 -1.223 0.000 0.997 140 S HN 0.424 nan 8.310 nan 0.000 0.470 141 I N 3.036 123.459 120.570 -0.245 0.000 2.355 141 I HA 0.377 4.547 4.170 0.000 0.000 0.288 141 I C -0.599 175.475 176.117 -0.071 0.000 0.999 141 I CA -0.502 60.747 61.300 -0.086 0.000 1.163 141 I CB 1.264 39.252 38.000 -0.019 0.000 1.316 141 I HN 0.471 nan 8.210 nan 0.000 0.454 142 C N 7.829 127.094 119.300 -0.058 0.000 2.295 142 C HA 0.754 5.215 4.460 0.000 0.000 0.331 142 C C 0.290 175.324 174.990 0.074 0.000 1.280 142 C CA -0.597 58.426 59.018 0.008 0.000 1.746 142 C CB -0.070 27.701 27.740 0.050 0.000 2.328 142 C HN 0.798 nan 8.230 nan 0.000 0.521 143 M N 0.541 120.237 119.600 0.161 0.000 2.716 143 M HA 0.575 5.055 4.480 0.000 0.000 0.278 143 M C -0.614 175.811 176.300 0.209 0.000 1.281 143 M CA -0.635 54.720 55.300 0.092 0.000 0.814 143 M CB 1.211 33.843 32.600 0.054 0.000 1.719 143 M HN 0.579 nan 8.290 nan 0.000 0.457 144 E N 1.535 121.775 120.200 0.067 0.000 2.529 144 E HA -0.091 4.259 4.350 0.000 0.000 0.259 144 E C -1.049 175.663 176.600 0.186 0.000 0.966 144 E CA 0.333 56.836 56.400 0.172 0.000 0.937 144 E CB 0.366 30.093 29.700 0.044 0.000 0.923 144 E HN 0.676 nan 8.360 nan 0.000 0.468 145 H N 5.473 124.631 119.070 0.147 0.000 2.742 145 H HA 0.149 4.705 4.556 0.000 0.000 0.302 145 H C -0.597 174.777 175.328 0.078 0.000 1.069 145 H CA -0.491 55.620 56.048 0.104 0.000 1.446 145 H CB 0.418 30.244 29.762 0.106 0.000 1.462 145 H HN 0.339 nan 8.280 nan 0.000 0.499 146 M N 4.949 124.305 119.600 -0.407 0.000 2.088 146 M HA 0.100 4.581 4.480 0.000 0.000 0.346 146 M C 0.042 176.007 176.300 -0.557 0.000 1.111 146 M CA -0.651 54.451 55.300 -0.330 0.000 1.017 146 M CB 1.322 33.835 32.600 -0.145 0.000 1.568 146 M HN 0.804 nan 8.290 nan 0.000 0.445 147 D N 1.054 121.209 120.400 -0.409 0.000 2.336 147 D HA 0.040 4.680 4.640 0.000 0.000 0.229 147 D C 1.293 177.547 176.300 -0.076 0.000 1.061 147 D CA 0.276 54.135 54.000 -0.234 0.000 0.875 147 D CB -0.123 40.722 40.800 0.074 0.000 0.904 147 D HN 0.758 nan 8.370 nan 0.000 0.525 148 G N -0.958 107.788 108.800 -0.089 0.000 2.850 148 G HA2 0.459 4.419 3.960 0.000 0.000 0.211 148 G HA3 0.459 4.419 3.960 0.000 0.000 0.211 148 G C 0.908 175.790 174.900 -0.030 0.000 1.124 148 G CA 0.137 45.217 45.100 -0.033 0.000 0.769 148 G HN 0.680 nan 8.290 nan 0.000 0.535 149 G N 0.015 108.781 108.800 -0.057 0.000 2.681 149 G HA2 0.118 4.078 3.960 0.000 0.000 0.220 149 G HA3 0.118 4.078 3.960 0.000 0.000 0.220 149 G C 0.087 174.974 174.900 -0.022 0.000 1.353 149 G CA -0.051 45.029 45.100 -0.033 0.000 0.872 149 G HN 1.386 nan 8.290 nan 0.000 0.557 150 S N -0.810 114.884 115.700 -0.011 0.000 2.608 150 S HA 0.686 5.157 4.470 0.000 0.000 0.291 150 S C 1.632 176.230 174.600 -0.003 0.000 1.146 150 S CA -0.218 57.977 58.200 -0.008 0.000 1.043 150 S CB 1.860 65.055 63.200 -0.009 0.000 1.037 150 S HN 0.910 nan 8.310 nan 0.000 0.520 151 L N 1.154 122.374 121.223 -0.005 0.000 2.127 151 L HA -0.168 4.173 4.340 0.000 0.000 0.211 151 L C 2.600 179.475 176.870 0.007 0.000 1.089 151 L CA 1.833 56.674 54.840 0.001 0.000 0.757 151 L CB -0.785 41.272 42.059 -0.003 0.000 0.899 151 L HN 0.891 nan 8.230 nan 0.000 0.434 152 D N -0.249 120.152 120.400 0.002 0.000 2.123 152 D HA -0.274 4.366 4.640 0.000 0.000 0.196 152 D C 1.845 178.158 176.300 0.021 0.000 0.992 152 D CA 1.445 55.455 54.000 0.017 0.000 0.833 152 D CB -0.287 40.523 40.800 0.016 0.000 0.954 152 D HN 0.448 nan 8.370 nan 0.000 0.455 153 Q N 0.292 120.100 119.800 0.014 0.000 2.016 153 Q HA -0.078 4.263 4.340 0.000 0.000 0.200 153 Q C 2.737 178.748 176.000 0.019 0.000 0.978 153 Q CA 1.320 57.133 55.803 0.015 0.000 0.833 153 Q CB -0.053 28.692 28.738 0.011 0.000 0.895 153 Q HN 0.175 nan 8.270 nan 0.000 0.427 154 V N 1.577 121.501 119.914 0.017 0.000 2.317 154 V HA -0.291 3.829 4.120 0.000 0.000 0.251 154 V C 2.227 178.337 176.094 0.026 0.000 1.065 154 V CA 1.488 63.799 62.300 0.019 0.000 1.049 154 V CB -0.642 31.191 31.823 0.017 0.000 0.651 154 V HN 0.444 nan 8.190 nan 0.000 0.450 155 L N 0.048 121.289 121.223 0.030 0.000 1.994 155 L HA -0.180 4.160 4.340 0.000 0.000 0.208 155 L C 2.535 179.427 176.870 0.037 0.000 1.071 155 L CA 2.181 57.044 54.840 0.039 0.000 0.745 155 L CB -0.893 41.193 42.059 0.046 0.000 0.892 155 L HN 0.374 nan 8.230 nan 0.000 0.431 156 K N -0.008 120.413 120.400 0.034 0.000 2.015 156 K HA -0.248 4.072 4.320 0.000 0.000 0.216 156 K C 1.978 178.594 176.600 0.027 0.000 1.052 156 K CA 1.996 58.302 56.287 0.031 0.000 0.937 156 K CB -0.218 32.298 32.500 0.026 0.000 0.719 156 K HN 0.308 nan 8.250 nan 0.000 0.446 157 K N -0.209 120.206 120.400 0.025 0.000 2.365 157 K HA -0.023 4.297 4.320 0.000 0.000 0.199 157 K C 1.520 178.135 176.600 0.024 0.000 1.045 157 K CA 0.850 57.151 56.287 0.023 0.000 0.962 157 K CB 0.224 32.737 32.500 0.021 0.000 0.759 157 K HN 0.164 nan 8.250 nan 0.000 0.469 158 A N 0.031 122.868 122.820 0.028 0.000 2.390 158 A HA 0.366 4.686 4.320 0.000 0.000 0.232 158 A C 1.275 178.881 177.584 0.035 0.000 1.233 158 A CA 0.577 52.632 52.037 0.030 0.000 0.907 158 A CB 0.029 19.048 19.000 0.031 0.000 0.967 158 A HN 0.325 nan 8.150 nan 0.000 0.512 159 G N 1.155 109.976 108.800 0.036 0.000 5.059 159 G HA2 -0.360 3.600 3.960 0.000 0.000 0.336 159 G HA3 -0.360 3.600 3.960 0.000 0.000 0.336 159 G C 0.499 175.430 174.900 0.053 0.000 1.364 159 G CA 0.700 45.824 45.100 0.040 0.000 1.020 159 G HN 1.327 nan 8.290 nan 0.000 0.807 160 R N 0.232 120.769 120.500 0.061 0.000 2.744 160 R HA 0.737 5.077 4.340 0.000 0.000 0.279 160 R C -1.004 175.348 176.300 0.086 0.000 0.977 160 R CA -1.117 55.033 56.100 0.084 0.000 0.906 160 R CB 1.501 31.866 30.300 0.109 0.000 1.197 160 R HN 0.447 nan 8.270 nan 0.000 0.463 161 I N 2.948 123.576 120.570 0.097 0.000 2.315 161 I HA 0.281 4.451 4.170 0.000 0.000 0.291 161 I C -1.993 174.198 176.117 0.124 0.000 1.006 161 I CA -2.564 58.789 61.300 0.088 0.000 1.265 161 I CB 1.682 39.724 38.000 0.070 0.000 1.387 161 I HN 0.335 nan 8.210 nan 0.000 0.475 162 P HA -0.092 nan 4.420 nan 0.000 0.266 162 P C 0.706 178.069 177.300 0.105 0.000 1.186 162 P CA 0.206 63.373 63.100 0.112 0.000 0.767 162 P CB 0.607 32.340 31.700 0.055 0.000 0.820 163 E N 1.977 122.271 120.200 0.156 0.000 2.130 163 E HA -0.309 4.041 4.350 0.000 0.000 0.196 163 E C 1.546 178.086 176.600 -0.100 0.000 0.998 163 E CA 1.402 57.816 56.400 0.025 0.000 0.806 163 E CB 0.019 29.835 29.700 0.192 0.000 0.738 163 E HN 0.443 nan 8.360 nan 0.000 0.459 164 Q N -0.059 119.710 119.800 -0.052 0.000 2.123 164 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 164 Q C 2.142 178.076 176.000 -0.109 0.000 0.966 164 Q CA 1.365 57.102 55.803 -0.109 0.000 0.845 164 Q CB 0.069 28.764 28.738 -0.073 0.000 0.907 164 Q HN 0.382 nan 8.270 nan 0.000 0.439 165 I N 0.056 120.594 120.570 -0.054 0.000 2.286 165 I HA -0.264 3.906 4.170 0.000 0.000 0.245 165 I C 1.788 177.883 176.117 -0.037 0.000 1.104 165 I CA 0.827 62.105 61.300 -0.038 0.000 1.397 165 I CB -0.119 37.877 38.000 -0.006 0.000 1.072 165 I HN 0.219 nan 8.210 nan 0.000 0.417 166 L N 0.501 121.707 121.223 -0.028 0.000 2.261 166 L HA -0.178 4.162 4.340 0.000 0.000 0.216 166 L C 2.484 179.349 176.870 -0.009 0.000 1.114 166 L CA 1.238 56.075 54.840 -0.005 0.000 0.777 166 L CB -1.026 41.031 42.059 -0.003 0.000 0.910 166 L HN 0.363 nan 8.230 nan 0.000 0.440 167 G N -0.347 108.399 108.800 -0.089 0.000 2.394 167 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 167 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 167 G C 1.682 176.481 174.900 -0.169 0.000 1.165 167 G CA 0.324 45.294 45.100 -0.218 0.000 0.784 167 G HN 0.237 nan 8.290 nan 0.000 0.535 168 K N 0.197 120.523 120.400 -0.123 0.000 2.097 168 K HA -0.021 4.299 4.320 0.000 0.000 0.205 168 K C 2.556 179.134 176.600 -0.036 0.000 1.050 168 K CA 1.017 57.258 56.287 -0.077 0.000 0.938 168 K CB -0.172 32.299 32.500 -0.049 0.000 0.718 168 K HN 0.191 nan 8.250 nan 0.000 0.442 169 V N 1.072 120.977 119.914 -0.016 0.000 2.295 169 V HA -0.251 3.869 4.120 0.000 0.000 0.246 169 V C 2.184 178.286 176.094 0.013 0.000 1.049 169 V CA 2.136 64.442 62.300 0.010 0.000 1.024 169 V CB -0.428 31.409 31.823 0.024 0.000 0.648 169 V HN 0.349 nan 8.190 nan 0.000 0.447 170 S N 0.183 115.901 115.700 0.030 0.000 2.359 170 S HA -0.181 4.289 4.470 0.000 0.000 0.224 170 S C 1.906 176.506 174.600 -0.001 0.000 1.035 170 S CA 1.832 60.071 58.200 0.065 0.000 1.018 170 S CB -0.469 62.785 63.200 0.090 0.000 0.876 170 S HN 0.491 nan 8.310 nan 0.000 0.448 171 I N 2.181 122.711 120.570 -0.067 0.000 2.113 171 I HA -0.326 3.844 4.170 0.000 0.000 0.242 171 I C 2.808 178.801 176.117 -0.208 0.000 1.064 171 I CA 1.445 62.673 61.300 -0.119 0.000 1.320 171 I CB -0.622 37.305 38.000 -0.122 0.000 1.028 171 I HN 0.311 nan 8.210 nan 0.000 0.406 172 A N 0.126 122.842 122.820 -0.173 0.000 1.883 172 A HA -0.181 4.140 4.320 0.000 0.000 0.217 172 A C 2.437 179.909 177.584 -0.185 0.000 1.186 172 A CA 2.137 54.032 52.037 -0.237 0.000 0.624 172 A CB -1.080 17.947 19.000 0.046 0.000 0.822 172 A HN 0.265 nan 8.150 nan 0.000 0.444 173 V N 0.057 119.934 119.914 -0.062 0.000 2.295 173 V HA -0.259 3.861 4.120 0.000 0.000 0.246 173 V C 2.498 178.573 176.094 -0.031 0.000 1.049 173 V CA 2.103 64.392 62.300 -0.019 0.000 1.024 173 V CB -0.752 31.074 31.823 0.005 0.000 0.648 173 V HN 0.747 nan 8.190 nan 0.000 0.447 174 I N -0.480 120.073 120.570 -0.027 0.000 2.394 174 I HA -0.152 4.018 4.170 0.000 0.000 0.251 174 I C 2.293 178.370 176.117 -0.067 0.000 1.136 174 I CA 1.757 63.053 61.300 -0.007 0.000 1.425 174 I CB -0.489 37.547 38.000 0.060 0.000 1.079 174 I HN 0.109 nan 8.210 nan 0.000 0.425 175 K N 1.134 121.405 120.400 -0.215 0.000 2.057 175 K HA -0.013 4.307 4.320 0.000 0.000 0.206 175 K C 2.171 178.706 176.600 -0.108 0.000 1.050 175 K CA 1.375 57.483 56.287 -0.299 0.000 0.935 175 K CB -0.882 31.064 32.500 -0.924 0.000 0.715 175 K HN 0.575 nan 8.250 nan 0.000 0.439 176 G N 2.039 110.784 108.800 -0.092 0.000 2.421 176 G HA2 -0.215 3.746 3.960 0.000 0.000 0.216 176 G HA3 -0.215 3.746 3.960 0.000 0.000 0.216 176 G C 1.678 176.637 174.900 0.098 0.000 1.171 176 G CA 0.461 45.615 45.100 0.090 0.000 0.775 176 G HN 0.094 nan 8.290 nan 0.000 0.543 177 L N 0.500 121.759 121.223 0.059 0.000 2.012 177 L HA -0.127 4.213 4.340 0.000 0.000 0.210 177 L C 3.217 180.119 176.870 0.054 0.000 1.073 177 L CA 1.867 56.743 54.840 0.061 0.000 0.748 177 L CB -0.780 41.309 42.059 0.049 0.000 0.891 177 L HN 0.431 nan 8.230 nan 0.000 0.431 178 T N -1.781 112.806 114.554 0.056 0.000 2.904 178 T HA -0.260 4.090 4.350 0.000 0.000 0.267 178 T C 1.820 176.556 174.700 0.060 0.000 1.059 178 T CA 1.053 63.181 62.100 0.046 0.000 1.137 178 T CB -0.300 68.593 68.868 0.041 0.000 0.879 178 T HN 0.401 nan 8.240 nan 0.000 0.467 179 Y N 1.401 121.709 120.300 0.013 0.000 2.145 179 Y HA 0.065 4.615 4.550 0.000 0.000 0.286 179 Y C 2.021 177.937 175.900 0.027 0.000 1.145 179 Y CA 1.436 59.557 58.100 0.035 0.000 1.148 179 Y CB -0.426 38.079 38.460 0.075 0.000 0.981 179 Y HN 0.199 nan 8.280 nan 0.000 0.507 180 L N 0.110 121.347 121.223 0.023 0.000 2.131 180 L HA -0.214 4.126 4.340 0.000 0.000 0.210 180 L C 2.776 179.583 176.870 -0.105 0.000 1.092 180 L CA 1.518 56.297 54.840 -0.101 0.000 0.759 180 L CB -0.515 41.434 42.059 -0.184 0.000 0.903 180 L HN 0.226 nan 8.230 nan 0.000 0.435 181 R N 0.359 120.813 120.500 -0.077 0.000 2.056 181 R HA -0.142 4.198 4.340 0.000 0.000 0.227 181 R C 2.167 178.404 176.300 -0.105 0.000 1.149 181 R CA 1.480 57.543 56.100 -0.061 0.000 0.937 181 R CB -0.107 30.178 30.300 -0.025 0.000 0.835 181 R HN 0.295 nan 8.270 nan 0.000 0.430 182 E N 0.096 120.219 120.200 -0.129 0.000 2.023 182 E HA -0.197 4.153 4.350 0.000 0.000 0.196 182 E C 2.022 178.475 176.600 -0.245 0.000 1.003 182 E CA 1.503 57.813 56.400 -0.150 0.000 0.809 182 E CB 0.124 29.752 29.700 -0.121 0.000 0.755 182 E HN 0.152 nan 8.360 nan 0.000 0.449 183 K N -0.238 119.904 120.400 -0.431 0.000 2.155 183 K HA -0.043 4.277 4.320 0.000 0.000 0.203 183 K C 1.542 177.682 176.600 -0.767 0.000 1.052 183 K CA 1.176 57.086 56.287 -0.629 0.000 0.948 183 K CB 0.043 31.983 32.500 -0.934 0.000 0.728 183 K HN 0.372 nan 8.250 nan 0.000 0.448 184 H N -0.367 118.540 119.070 -0.272 0.000 3.233 184 H HA 0.234 4.790 4.556 0.000 0.000 0.263 184 H C -0.266 174.999 175.328 -0.105 0.000 1.168 184 H CA -0.187 55.766 56.048 -0.158 0.000 1.159 184 H CB 0.884 30.560 29.762 -0.144 0.000 1.593 184 H HN 0.022 nan 8.280 nan 0.000 0.580 185 K N 1.486 121.863 120.400 -0.038 0.000 3.077 185 K HA -0.133 4.187 4.320 0.000 0.000 0.264 185 K C -0.260 176.341 176.600 0.001 0.000 1.008 185 K CA 0.618 56.889 56.287 -0.026 0.000 0.740 185 K CB -1.288 31.195 32.500 -0.028 0.000 1.273 185 K HN 0.447 nan 8.250 nan 0.000 0.477 186 I N -2.132 118.442 120.570 0.007 0.000 2.647 186 I HA 0.445 4.616 4.170 0.000 0.000 0.295 186 I C 0.133 176.265 176.117 0.025 0.000 1.078 186 I CA -1.386 59.926 61.300 0.020 0.000 1.048 186 I CB 1.742 39.766 38.000 0.039 0.000 1.239 186 I HN 0.089 nan 8.210 nan 0.000 0.421 187 M N 3.287 122.918 119.600 0.053 0.000 2.197 187 M HA 0.351 4.831 4.480 0.000 0.000 0.305 187 M C 0.858 177.251 176.300 0.154 0.000 1.162 187 M CA -0.131 55.228 55.300 0.097 0.000 1.099 187 M CB 0.706 33.371 32.600 0.108 0.000 1.430 187 M HN 0.644 nan 8.290 nan 0.000 0.481 188 H N 1.080 120.210 119.070 0.100 0.000 2.329 188 H HA 0.139 4.696 4.556 0.000 0.000 0.306 188 H C 0.632 176.058 175.328 0.164 0.000 1.062 188 H CA 2.115 58.255 56.048 0.154 0.000 1.364 188 H CB 0.402 30.239 29.762 0.126 0.000 1.409 188 H HN 0.910 nan 8.280 nan 0.000 0.519 189 R N -0.868 119.868 120.500 0.393 0.000 3.426 189 R HA -0.147 4.193 4.340 0.000 0.000 0.478 189 R C -0.635 175.831 176.300 0.278 0.000 0.673 189 R CA 1.159 57.435 56.100 0.292 0.000 1.455 189 R CB -1.419 29.015 30.300 0.222 0.000 2.122 189 R HN 0.350 nan 8.270 nan 0.000 0.418 190 D N 0.426 121.077 120.400 0.420 0.000 3.453 190 D HA 0.108 4.748 4.640 0.000 0.000 0.312 190 D C -1.079 175.263 176.300 0.070 0.000 1.349 190 D CA -0.022 54.134 54.000 0.260 0.000 0.739 190 D CB 0.844 41.795 40.800 0.252 0.000 1.312 190 D HN 0.055 nan 8.370 nan 0.000 0.628 191 V N 1.591 121.392 119.914 -0.188 0.000 2.465 191 V HA 0.808 4.928 4.120 0.000 0.000 0.279 191 V C -0.680 175.256 176.094 -0.264 0.000 1.045 191 V CA 0.262 62.327 62.300 -0.392 0.000 0.938 191 V CB 0.826 32.367 31.823 -0.470 0.000 0.986 191 V HN 0.348 nan 8.190 nan 0.000 0.467 192 K N 3.543 123.750 120.400 -0.322 0.000 2.736 192 K HA 0.464 4.784 4.320 0.000 0.000 0.290 192 K C -2.912 173.473 176.600 -0.358 0.000 1.033 192 K CA -1.185 54.762 56.287 -0.566 0.000 0.852 192 K CB 0.620 32.534 32.500 -0.977 0.000 1.494 192 K HN 0.188 nan 8.250 nan 0.000 0.378 193 P HA -0.296 nan 4.420 nan 0.000 0.218 193 P C 1.248 178.494 177.300 -0.090 0.000 1.152 193 P CA 2.279 65.291 63.100 -0.147 0.000 0.857 193 P CB 0.045 31.696 31.700 -0.082 0.000 0.787 194 S N -2.758 112.886 115.700 -0.094 0.000 2.527 194 S HA 0.045 4.515 4.470 0.000 0.000 0.222 194 S C 1.409 175.995 174.600 -0.022 0.000 0.985 194 S CA 0.312 58.488 58.200 -0.040 0.000 0.921 194 S CB -0.828 62.359 63.200 -0.022 0.000 0.772 194 S HN 0.022 nan 8.310 nan 0.000 0.529 195 N N 0.971 119.655 118.700 -0.028 0.000 2.230 195 N HA 0.395 5.135 4.740 0.000 0.000 0.202 195 N C -0.787 174.758 175.510 0.058 0.000 1.119 195 N CA 0.060 53.132 53.050 0.037 0.000 0.851 195 N CB 0.291 38.835 38.487 0.095 0.000 0.990 195 N HN 0.492 nan 8.380 nan 0.000 0.497 196 I N 1.334 121.911 120.570 0.012 0.000 2.354 196 I HA 0.224 4.394 4.170 0.000 0.000 0.286 196 I C -0.883 175.246 176.117 0.020 0.000 1.007 196 I CA -0.725 60.590 61.300 0.026 0.000 1.167 196 I CB 1.110 39.108 38.000 -0.003 0.000 1.320 196 I HN -0.296 nan 8.210 nan 0.000 0.458 197 L N 7.605 128.847 121.223 0.032 0.000 2.334 197 L HA 0.624 4.964 4.340 0.000 0.000 0.275 197 L C 0.029 176.904 176.870 0.009 0.000 1.036 197 L CA -0.691 54.155 54.840 0.010 0.000 0.807 197 L CB 1.768 43.828 42.059 0.002 0.000 1.231 197 L HN 0.355 nan 8.230 nan 0.000 0.438 198 V N 0.039 119.948 119.914 -0.007 0.000 2.864 198 V HA 0.903 5.023 4.120 0.000 0.000 0.314 198 V C -0.682 175.396 176.094 -0.026 0.000 1.073 198 V CA -0.713 61.584 62.300 -0.006 0.000 0.956 198 V CB 1.965 33.789 31.823 0.002 0.000 1.023 198 V HN 0.941 nan 8.190 nan 0.000 0.435 199 N N 0.745 119.434 118.700 -0.018 0.000 2.405 199 N HA 0.376 5.117 4.740 0.000 0.000 0.285 199 N C 0.640 176.146 175.510 -0.006 0.000 1.262 199 N CA -0.246 52.789 53.050 -0.025 0.000 0.773 199 N CB 1.450 39.921 38.487 -0.028 0.000 1.490 199 N HN 0.796 nan 8.380 nan 0.000 0.486 200 S N -0.051 115.650 115.700 0.001 0.000 2.465 200 S HA -0.131 4.339 4.470 0.000 0.000 0.241 200 S C 1.016 175.622 174.600 0.010 0.000 1.000 200 S CA 0.520 58.726 58.200 0.011 0.000 0.964 200 S CB -0.466 62.747 63.200 0.021 0.000 0.763 200 S HN 0.633 nan 8.310 nan 0.000 0.512 201 R N 1.084 121.589 120.500 0.008 0.000 2.325 201 R HA 0.215 4.555 4.340 0.000 0.000 0.214 201 R C 1.446 177.747 176.300 0.001 0.000 0.961 201 R CA 0.358 56.461 56.100 0.005 0.000 1.086 201 R CB -0.610 29.692 30.300 0.003 0.000 1.037 201 R HN 0.598 nan 8.270 nan 0.000 0.493 202 G N 1.616 110.418 108.800 0.003 0.000 2.153 202 G HA2 -0.320 3.640 3.960 0.000 0.000 0.252 202 G HA3 -0.320 3.640 3.960 0.000 0.000 0.252 202 G C -0.178 174.727 174.900 0.009 0.000 0.994 202 G CA 0.132 45.235 45.100 0.005 0.000 0.698 202 G HN 0.422 nan 8.290 nan 0.000 0.521 203 E N -0.837 119.366 120.200 0.004 0.000 2.349 203 E HA 0.613 4.963 4.350 0.000 0.000 0.265 203 E C 0.360 176.976 176.600 0.026 0.000 1.064 203 E CA -0.326 56.078 56.400 0.007 0.000 0.886 203 E CB 0.881 30.571 29.700 -0.017 0.000 1.036 203 E HN 0.346 nan 8.360 nan 0.000 0.413 204 I N 2.934 123.541 120.570 0.061 0.000 2.542 204 I HA 0.249 4.419 4.170 0.000 0.000 0.278 204 I C -0.608 175.578 176.117 0.115 0.000 1.069 204 I CA -0.425 60.920 61.300 0.075 0.000 1.100 204 I CB 0.996 39.043 38.000 0.078 0.000 1.204 204 I HN 0.217 nan 8.210 nan 0.000 0.470 205 K N 4.676 125.128 120.400 0.086 0.000 2.221 205 K HA 0.709 5.029 4.320 0.000 0.000 0.243 205 K C -1.211 175.464 176.600 0.124 0.000 0.968 205 K CA -1.039 55.313 56.287 0.109 0.000 0.846 205 K CB 2.276 34.816 32.500 0.067 0.000 1.141 205 K HN 0.160 nan 8.250 nan 0.000 0.434 206 L N 1.754 123.082 121.223 0.175 0.000 2.325 206 L HA 0.438 4.778 4.340 0.000 0.000 0.279 206 L C -0.094 176.977 176.870 0.335 0.000 1.054 206 L CA -0.381 54.613 54.840 0.257 0.000 0.804 206 L CB 0.778 43.022 42.059 0.309 0.000 1.200 206 L HN 0.927 nan 8.230 nan 0.000 0.436 207 C N -0.777 118.717 119.300 0.323 0.000 3.307 207 C HA 0.679 5.139 4.460 0.000 0.000 0.350 207 C C -0.377 174.652 174.990 0.065 0.000 1.549 207 C CA -0.863 58.262 59.018 0.177 0.000 1.396 207 C CB 1.617 29.381 27.740 0.040 0.000 1.970 207 C HN 0.843 nan 8.230 nan 0.000 0.441 208 D N 0.512 120.753 120.400 -0.265 0.000 2.689 208 D HA -0.132 4.508 4.640 0.000 0.000 0.237 208 D C -0.399 175.692 176.300 -0.349 0.000 1.148 208 D CA 1.695 55.536 54.000 -0.264 0.000 0.656 208 D CB -1.436 39.336 40.800 -0.045 0.000 1.050 208 D HN 0.728 nan 8.370 nan 0.000 0.426 209 F N -1.914 117.760 119.950 -0.459 0.000 2.450 209 F HA 0.695 5.222 4.527 0.000 0.000 0.328 209 F C 1.336 176.957 175.800 -0.298 0.000 1.068 209 F CA -1.258 56.319 58.000 -0.706 0.000 1.007 209 F CB 0.924 39.416 39.000 -0.846 0.000 1.251 209 F HN -0.130 nan 8.300 nan 0.000 0.492 210 G N 0.644 109.471 108.800 0.046 0.000 3.064 210 G HA2 0.414 4.374 3.960 0.000 0.000 0.286 210 G HA3 0.414 4.374 3.960 0.000 0.000 0.286 210 G C 0.368 175.296 174.900 0.046 0.000 0.834 210 G CA -0.362 44.750 45.100 0.020 0.000 1.856 210 G HN 0.659 nan 8.290 nan 0.000 0.559 211 V N 0.429 120.339 119.914 -0.007 0.000 2.951 211 V HA 0.116 4.236 4.120 0.000 0.000 0.255 211 V C 1.435 177.505 176.094 -0.040 0.000 1.088 211 V CA 0.942 63.239 62.300 -0.005 0.000 1.109 211 V CB 0.073 31.848 31.823 -0.081 0.000 0.724 211 V HN 0.527 nan 8.190 nan 0.000 0.471 212 S N 0.592 116.257 115.700 -0.058 0.000 2.733 212 S HA 0.589 5.059 4.470 0.000 0.000 0.307 212 S C 1.210 175.794 174.600 -0.027 0.000 1.127 212 S CA 0.034 58.205 58.200 -0.047 0.000 1.097 212 S CB 1.168 64.329 63.200 -0.066 0.000 1.003 212 S HN 0.400 nan 8.310 nan 0.000 0.477 213 G N 3.136 111.927 108.800 -0.014 0.000 2.469 213 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 213 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 213 G C 1.204 176.100 174.900 -0.008 0.000 1.150 213 G CA 1.219 46.315 45.100 -0.006 0.000 0.763 213 G HN 0.654 nan 8.290 nan 0.000 0.561 214 Q N -0.218 119.575 119.800 -0.012 0.000 2.124 214 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 214 Q C 2.339 178.332 176.000 -0.011 0.000 0.977 214 Q CA 1.062 56.859 55.803 -0.011 0.000 0.850 214 Q CB -0.480 28.250 28.738 -0.013 0.000 0.901 214 Q HN 0.419 nan 8.270 nan 0.000 0.429 215 L N -0.453 120.759 121.223 -0.019 0.000 2.109 215 L HA 0.012 4.352 4.340 0.000 0.000 0.207 215 L C 1.886 178.748 176.870 -0.014 0.000 1.086 215 L CA 1.361 56.188 54.840 -0.021 0.000 0.760 215 L CB -0.401 41.633 42.059 -0.041 0.000 0.910 215 L HN 0.311 nan 8.230 nan 0.000 0.437 216 I N -0.388 120.176 120.570 -0.010 0.000 2.127 216 I HA -0.307 3.863 4.170 0.000 0.000 0.241 216 I C 2.223 178.347 176.117 0.011 0.000 1.075 216 I CA 1.487 62.790 61.300 0.005 0.000 1.334 216 I CB -0.611 37.399 38.000 0.018 0.000 1.040 216 I HN 0.277 nan 8.210 nan 0.000 0.405 217 D N 0.857 121.262 120.400 0.008 0.000 2.205 217 D HA -0.196 4.445 4.640 0.000 0.000 0.190 217 D C 2.313 178.618 176.300 0.009 0.000 1.002 217 D CA 2.093 56.098 54.000 0.009 0.000 0.848 217 D CB -0.321 40.481 40.800 0.004 0.000 0.975 217 D HN 0.210 nan 8.370 nan 0.000 0.449 218 S N -0.120 115.583 115.700 0.006 0.000 2.440 218 S HA -0.125 4.345 4.470 0.000 0.000 0.240 218 S C 1.724 176.333 174.600 0.015 0.000 1.014 218 S CA 0.778 58.983 58.200 0.010 0.000 0.980 218 S CB -0.104 63.101 63.200 0.008 0.000 0.775 218 S HN 0.340 nan 8.310 nan 0.000 0.499 219 M N 0.400 120.008 119.600 0.013 0.000 2.475 219 M HA 0.303 4.783 4.480 0.000 0.000 0.261 219 M C 1.905 178.215 176.300 0.016 0.000 1.177 219 M CA -0.114 55.195 55.300 0.015 0.000 0.979 219 M CB -0.093 32.512 32.600 0.009 0.000 1.482 219 M HN 0.309 nan 8.290 nan 0.000 0.484 220 A N 1.111 123.941 122.820 0.016 0.000 2.038 220 A HA -0.216 4.104 4.320 0.000 0.000 0.224 220 A C 0.849 178.442 177.584 0.015 0.000 1.190 220 A CA 1.820 53.867 52.037 0.017 0.000 0.668 220 A CB -0.842 18.167 19.000 0.015 0.000 0.820 220 A HN 0.552 nan 8.150 nan 0.000 0.474 226 T N 1.774 116.270 114.554 -0.096 0.000 2.571 226 T HA 0.141 4.491 4.350 0.000 0.000 0.255 226 T C 1.137 175.687 174.700 -0.249 0.000 1.100 226 T CA 0.966 62.978 62.100 -0.147 0.000 1.199 226 T CB -0.243 68.533 68.868 -0.154 0.000 0.870 226 T HN 0.243 nan 8.240 nan 0.000 0.399 227 R N 1.172 121.440 120.500 -0.386 0.000 2.539 227 R HA 0.534 4.874 4.340 0.000 0.000 0.275 227 R C -0.354 175.676 176.300 -0.451 0.000 1.077 227 R CA -0.081 55.578 56.100 -0.735 0.000 1.097 227 R CB 0.826 30.524 30.300 -1.003 0.000 1.018 227 R HN 0.174 nan 8.270 nan 0.000 0.483 228 S N 1.261 116.725 115.700 -0.393 0.000 2.521 228 S HA 0.387 4.857 4.470 0.000 0.000 0.295 228 S C -0.979 173.522 174.600 -0.164 0.000 1.098 228 S CA -0.698 57.402 58.200 -0.167 0.000 0.999 228 S CB 0.630 63.806 63.200 -0.041 0.000 1.034 228 S HN 0.615 nan 8.310 nan 0.000 0.483 229 Y N 2.492 122.905 120.300 0.188 0.000 2.681 229 Y HA 0.416 4.966 4.550 -0.000 0.000 0.267 229 Y C 0.640 176.693 175.900 0.255 0.000 1.166 229 Y CA -0.386 57.865 58.100 0.252 0.000 1.209 229 Y CB 0.152 38.711 38.460 0.164 0.000 1.161 229 Y HN 0.370 nan 8.280 nan 0.000 0.534 230 M N 0.863 120.596 119.600 0.222 0.000 2.250 230 M HA 0.207 4.687 4.480 0.000 0.000 0.344 230 M C 0.655 176.866 176.300 -0.149 0.000 1.150 230 M CA -0.289 55.039 55.300 0.048 0.000 1.147 230 M CB 0.959 33.521 32.600 -0.063 0.000 1.498 230 M HN 0.250 nan 8.290 nan 0.000 0.461 231 S N 2.222 117.707 115.700 -0.357 0.000 2.603 231 S HA 0.278 4.748 4.470 0.000 0.000 0.268 231 S C -2.171 171.982 174.600 -0.745 0.000 1.317 231 S CA -1.217 56.425 58.200 -0.930 0.000 1.012 231 S CB 0.485 63.377 63.200 -0.514 0.000 0.926 231 S HN 0.437 nan 8.310 nan 0.000 0.539 232 P HA -0.187 nan 4.420 nan 0.000 0.216 232 P C 1.637 178.736 177.300 -0.334 0.000 1.150 232 P CA 1.515 64.285 63.100 -0.550 0.000 0.843 232 P CB -0.039 31.340 31.700 -0.536 0.000 0.787 233 E N -0.095 119.930 120.200 -0.291 0.000 2.158 233 E HA -0.166 4.184 4.350 0.000 0.000 0.191 233 E C 2.117 178.647 176.600 -0.117 0.000 0.982 233 E CA 0.823 57.143 56.400 -0.133 0.000 0.823 233 E CB -0.618 29.053 29.700 -0.048 0.000 0.766 233 E HN 0.180 nan 8.360 nan 0.000 0.468 234 R N 0.664 121.009 120.500 -0.259 0.000 2.090 234 R HA 0.065 4.405 4.340 0.000 0.000 0.228 234 R C 2.645 178.754 176.300 -0.318 0.000 1.110 234 R CA 0.588 56.398 56.100 -0.483 0.000 0.973 234 R CB -0.123 29.711 30.300 -0.777 0.000 0.869 234 R HN 0.203 nan 8.270 nan 0.000 0.440 235 L N 0.395 121.467 121.223 -0.253 0.000 2.131 235 L HA -0.184 4.156 4.340 0.000 0.000 0.210 235 L C 2.345 179.146 176.870 -0.114 0.000 1.092 235 L CA 1.453 56.188 54.840 -0.174 0.000 0.759 235 L CB -0.216 41.737 42.059 -0.178 0.000 0.903 235 L HN 0.321 nan 8.230 nan 0.000 0.435 236 Q N -1.063 118.676 119.800 -0.102 0.000 2.302 236 Q HA 0.127 4.467 4.340 0.000 0.000 0.202 236 Q C 0.846 176.844 176.000 -0.003 0.000 0.936 236 Q CA 0.701 56.475 55.803 -0.048 0.000 0.886 236 Q CB 0.577 29.287 28.738 -0.046 0.000 0.986 236 Q HN 0.523 nan 8.270 nan 0.000 0.487 237 G N -0.887 107.922 108.800 0.015 0.000 2.561 237 G HA2 0.113 4.073 3.960 0.000 0.000 0.310 237 G HA3 0.113 4.073 3.960 0.000 0.000 0.310 237 G C -0.113 174.844 174.900 0.096 0.000 1.292 237 G CA 0.034 45.161 45.100 0.046 0.000 0.811 237 G HN -0.004 nan 8.290 nan 0.000 0.482 238 T N -2.596 111.983 114.554 0.042 0.000 3.144 238 T HA 0.186 4.536 4.350 0.000 0.000 0.249 238 T C 0.479 175.202 174.700 0.038 0.000 1.089 238 T CA 0.409 62.569 62.100 0.100 0.000 0.989 238 T CB -0.379 68.462 68.868 -0.045 0.000 0.992 238 T HN 0.454 nan 8.240 nan 0.000 0.540 239 H N 1.893 121.046 119.070 0.139 0.000 2.970 239 H HA 0.409 4.966 4.556 0.001 0.000 0.226 239 H C -0.484 174.927 175.328 0.137 0.000 1.909 239 H CA -0.666 55.425 56.048 0.071 0.000 1.388 239 H CB -0.594 29.191 29.762 0.037 0.000 1.773 239 H HN 0.682 nan 8.280 nan 0.000 0.559 240 Y N -1.610 118.728 120.300 0.063 0.000 2.677 240 Y HA 0.722 5.272 4.550 -0.000 0.000 0.334 240 Y C -0.475 175.443 175.900 0.029 0.000 1.154 240 Y CA -1.103 57.017 58.100 0.033 0.000 1.070 240 Y CB 1.432 39.896 38.460 0.006 0.000 1.294 240 Y HN 0.193 nan 8.280 nan 0.000 0.475 241 S N -0.484 115.259 115.700 0.072 0.000 3.319 241 S HA 0.182 4.652 4.470 0.000 0.000 0.310 241 S C 0.562 175.226 174.600 0.107 0.000 1.223 241 S CA 0.111 58.294 58.200 -0.028 0.000 1.189 241 S CB 0.262 63.428 63.200 -0.057 0.000 1.514 241 S HN 1.759 nan 8.310 nan 0.000 0.554 242 V N 1.942 121.892 119.914 0.059 0.000 2.568 242 V HA -0.065 4.055 4.120 0.000 0.000 0.253 242 V C 2.063 178.213 176.094 0.094 0.000 1.072 242 V CA 2.423 64.770 62.300 0.079 0.000 1.084 242 V CB -1.125 30.726 31.823 0.047 0.000 0.676 242 V HN 0.698 nan 8.190 nan 0.000 0.469 243 Q N 0.551 120.402 119.800 0.085 0.000 2.234 243 Q HA -0.140 4.201 4.340 0.000 0.000 0.206 243 Q C 2.540 178.611 176.000 0.118 0.000 0.980 243 Q CA 1.898 57.751 55.803 0.083 0.000 0.869 243 Q CB -0.732 28.046 28.738 0.067 0.000 0.912 243 Q HN 0.774 nan 8.270 nan 0.000 0.436 244 S N 0.742 116.535 115.700 0.155 0.000 2.399 244 S HA -0.144 4.326 4.470 0.000 0.000 0.231 244 S C 1.165 175.871 174.600 0.176 0.000 1.022 244 S CA 1.110 59.409 58.200 0.165 0.000 0.983 244 S CB 0.019 63.348 63.200 0.215 0.000 0.803 244 S HN 0.303 nan 8.310 nan 0.000 0.480 245 D N 1.204 121.694 120.400 0.151 0.000 2.178 245 D HA -0.050 4.591 4.640 0.000 0.000 0.201 245 D C 1.886 178.239 176.300 0.088 0.000 0.980 245 D CA 0.686 54.754 54.000 0.114 0.000 0.842 245 D CB -0.222 40.637 40.800 0.098 0.000 0.948 245 D HN 0.368 nan 8.370 nan 0.000 0.472 246 I N 0.516 121.137 120.570 0.086 0.000 2.226 246 I HA -0.220 3.950 4.170 0.000 0.000 0.245 246 I C 2.395 178.532 176.117 0.033 0.000 1.100 246 I CA 0.748 62.064 61.300 0.026 0.000 1.374 246 I CB -1.039 36.964 38.000 0.004 0.000 1.057 246 I HN 0.290 nan 8.210 nan 0.000 0.413 247 W N 2.189 123.456 121.300 -0.055 0.000 2.358 247 W HA -0.215 4.445 4.660 0.001 0.000 0.303 247 W C 2.502 179.003 176.519 -0.030 0.000 1.208 247 W CA 1.757 59.070 57.345 -0.054 0.000 1.274 247 W CB -0.447 28.993 29.460 -0.033 0.000 1.138 247 W HN 0.080 nan 8.180 nan 0.000 0.515 248 S N 1.279 117.123 115.700 0.240 0.000 2.353 248 S HA -0.317 4.154 4.470 0.000 0.000 0.222 248 S C 1.932 176.506 174.600 -0.043 0.000 1.035 248 S CA 2.105 60.394 58.200 0.150 0.000 1.025 248 S CB -0.884 62.396 63.200 0.133 0.000 0.902 248 S HN 0.431 nan 8.310 nan 0.000 0.440 249 M N 1.552 121.112 119.600 -0.067 0.000 2.082 249 M HA -0.136 4.344 4.480 0.000 0.000 0.258 249 M C 2.117 178.328 176.300 -0.149 0.000 1.069 249 M CA 2.024 57.269 55.300 -0.091 0.000 1.102 249 M CB -0.931 31.635 32.600 -0.056 0.000 1.336 249 M HN 0.388 nan 8.290 nan 0.000 0.404 250 G N 1.254 109.903 108.800 -0.252 0.000 2.553 250 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 250 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 250 G C 1.459 176.126 174.900 -0.389 0.000 1.195 250 G CA 1.031 45.904 45.100 -0.379 0.000 0.779 250 G HN 0.467 nan 8.290 nan 0.000 0.577 251 L N 1.002 121.949 121.223 -0.460 0.000 2.042 251 L HA -0.087 4.253 4.340 0.000 0.000 0.210 251 L C 3.009 179.816 176.870 -0.105 0.000 1.076 251 L CA 2.364 57.001 54.840 -0.337 0.000 0.749 251 L CB -0.898 41.012 42.059 -0.248 0.000 0.893 251 L HN 0.276 nan 8.230 nan 0.000 0.432 252 S N 0.231 115.899 115.700 -0.053 0.000 2.356 252 S HA -0.165 4.305 4.470 0.000 0.000 0.223 252 S C 1.951 176.528 174.600 -0.038 0.000 1.032 252 S CA 1.178 59.356 58.200 -0.037 0.000 1.005 252 S CB -0.352 62.767 63.200 -0.134 0.000 0.867 252 S HN 0.402 nan 8.310 nan 0.000 0.449 253 L N 1.242 122.433 121.223 -0.053 0.000 2.191 253 L HA -0.045 4.295 4.340 0.000 0.000 0.212 253 L C 2.272 179.084 176.870 -0.096 0.000 1.103 253 L CA 0.571 55.411 54.840 -0.000 0.000 0.769 253 L CB -0.733 41.383 42.059 0.095 0.000 0.908 253 L HN 0.167 nan 8.230 nan 0.000 0.438 254 V N -0.121 119.668 119.914 -0.209 0.000 2.358 254 V HA -0.263 3.858 4.120 0.000 0.000 0.246 254 V C 2.521 178.517 176.094 -0.163 0.000 1.047 254 V CA 1.909 64.039 62.300 -0.284 0.000 1.035 254 V CB -0.403 31.215 31.823 -0.341 0.000 0.658 254 V HN 0.513 nan 8.190 nan 0.000 0.452 255 E N 0.162 120.310 120.200 -0.086 0.000 2.038 255 E HA -0.266 4.085 4.350 0.000 0.000 0.195 255 E C 2.232 178.846 176.600 0.024 0.000 1.000 255 E CA 1.901 58.300 56.400 -0.001 0.000 0.803 255 E CB -0.182 29.592 29.700 0.124 0.000 0.750 255 E HN 0.553 nan 8.360 nan 0.000 0.448 256 M N 0.208 119.825 119.600 0.029 0.000 2.229 256 M HA -0.080 4.400 4.480 0.000 0.000 0.264 256 M C 2.435 178.781 176.300 0.076 0.000 1.063 256 M CA 1.209 56.541 55.300 0.054 0.000 1.114 256 M CB -0.128 32.504 32.600 0.053 0.000 1.387 256 M HN 0.218 nan 8.290 nan 0.000 0.420 257 A N 0.495 123.346 122.820 0.051 0.000 1.865 257 A HA -0.128 4.192 4.320 0.000 0.000 0.217 257 A C 2.170 179.862 177.584 0.180 0.000 1.191 257 A CA 2.209 54.297 52.037 0.086 0.000 0.623 257 A CB -1.030 17.827 19.000 -0.239 0.000 0.826 257 A HN 0.443 nan 8.150 nan 0.000 0.444 258 V N -4.145 115.821 119.914 0.087 0.000 3.354 258 V HA 0.510 4.630 4.120 0.000 0.000 0.258 258 V C 1.495 177.643 176.094 0.090 0.000 1.159 258 V CA 1.188 63.562 62.300 0.123 0.000 1.125 258 V CB -0.450 31.410 31.823 0.061 0.000 0.774 258 V HN 1.677 nan 8.190 nan 0.000 0.464 259 G N 0.243 109.088 108.800 0.074 0.000 2.175 259 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 259 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 259 G C 0.236 175.174 174.900 0.062 0.000 0.982 259 G CA 0.402 45.543 45.100 0.068 0.000 0.641 259 G HN 0.808 nan 8.290 nan 0.000 0.527 260 R N -1.112 119.422 120.500 0.057 0.000 2.740 260 R HA 0.516 4.856 4.340 0.000 0.000 0.273 260 R C -0.720 175.630 176.300 0.082 0.000 0.998 260 R CA -1.014 55.126 56.100 0.066 0.000 0.900 260 R CB 1.176 31.499 30.300 0.039 0.000 1.223 260 R HN 0.175 nan 8.270 nan 0.000 0.466 261 Y N 5.109 125.400 120.300 -0.016 0.000 2.650 261 Y HA 0.114 4.665 4.550 0.000 0.000 0.331 261 Y C -1.603 174.252 175.900 -0.074 0.000 1.165 261 Y CA -1.262 56.813 58.100 -0.041 0.000 1.473 261 Y CB 0.985 39.403 38.460 -0.071 0.000 1.224 261 Y HN 0.446 nan 8.280 nan 0.000 0.533 262 P HA 0.097 nan 4.420 nan 0.000 0.255 262 P C -0.690 176.348 177.300 -0.438 0.000 1.301 262 P CA 0.900 63.772 63.100 -0.380 0.000 0.817 262 P CB -0.033 31.455 31.700 -0.352 0.000 1.259 263 I N 2.135 122.359 120.570 -0.578 0.000 2.478 263 I HA 0.339 4.509 4.170 0.000 0.000 0.287 263 I C -2.392 173.608 176.117 -0.194 0.000 1.042 263 I CA -2.855 58.194 61.300 -0.417 0.000 1.067 263 I CB 2.882 40.661 38.000 -0.368 0.000 1.233 263 I HN -0.244 nan 8.210 nan 0.000 0.431 264 P HA 0.353 nan 4.420 nan 0.000 0.276 264 P C -2.665 174.452 177.300 -0.304 0.000 1.252 264 P CA -1.679 61.101 63.100 -0.533 0.000 0.802 264 P CB -0.185 31.235 31.700 -0.465 0.000 1.035 265 P HA 0.069 nan 4.420 nan 0.000 0.269 265 P C -2.041 175.207 177.300 -0.087 0.000 1.205 265 P CA 0.002 63.026 63.100 -0.127 0.000 0.780 265 P CB -1.249 30.420 31.700 -0.051 0.000 0.858 308 M N 2.435 122.029 119.600 -0.010 0.000 2.263 308 M HA 0.771 5.251 4.480 0.000 0.000 0.295 308 M C -0.673 175.629 176.300 0.004 0.000 1.028 308 M CA -0.221 55.078 55.300 -0.001 0.000 0.921 308 M CB 2.292 34.885 32.600 -0.012 0.000 1.601 308 M HN 0.538 nan 8.290 nan 0.000 0.440 309 A N 4.027 126.863 122.820 0.026 0.000 2.346 309 A HA 0.323 4.643 4.320 0.000 0.000 0.252 309 A C 1.120 178.735 177.584 0.052 0.000 1.089 309 A CA -0.566 51.493 52.037 0.037 0.000 0.797 309 A CB 0.218 19.250 19.000 0.055 0.000 1.047 309 A HN 0.993 nan 8.150 nan 0.000 0.494 310 I N -0.310 120.292 120.570 0.053 0.000 2.185 310 I HA -0.258 3.912 4.170 0.000 0.000 0.246 310 I C 1.936 178.109 176.117 0.093 0.000 1.088 310 I CA 2.155 63.489 61.300 0.055 0.000 1.347 310 I CB -0.735 37.306 38.000 0.068 0.000 1.041 310 I HN 0.863 nan 8.210 nan 0.000 0.415 311 F N 1.256 121.210 119.950 0.007 0.000 2.147 311 F HA -0.113 4.414 4.527 -0.000 0.000 0.291 311 F C 2.510 178.330 175.800 0.033 0.000 1.093 311 F CA 1.464 59.472 58.000 0.014 0.000 1.263 311 F CB -0.406 38.599 39.000 0.008 0.000 1.036 311 F HN 0.021 nan 8.300 nan 0.000 0.481 312 E N 0.665 120.973 120.200 0.180 0.000 2.119 312 E HA -0.319 4.031 4.350 0.000 0.000 0.221 312 E C 2.332 178.931 176.600 -0.003 0.000 1.062 312 E CA 2.322 58.775 56.400 0.087 0.000 0.894 312 E CB -0.659 29.104 29.700 0.105 0.000 0.785 312 E HN 0.448 nan 8.360 nan 0.000 0.472 313 L N 0.113 121.339 121.223 0.006 0.000 1.956 313 L HA -0.238 4.102 4.340 0.000 0.000 0.216 313 L C 2.506 179.367 176.870 -0.016 0.000 1.073 313 L CA 1.582 56.430 54.840 0.013 0.000 0.762 313 L CB -0.602 41.460 42.059 0.005 0.000 0.889 313 L HN 0.327 nan 8.230 nan 0.000 0.433 314 L N 0.137 121.302 121.223 -0.097 0.000 2.187 314 L HA -0.258 4.083 4.340 0.000 0.000 0.213 314 L C 2.412 179.133 176.870 -0.247 0.000 1.100 314 L CA 1.746 56.498 54.840 -0.145 0.000 0.765 314 L CB -1.094 40.878 42.059 -0.145 0.000 0.904 314 L HN 0.429 nan 8.230 nan 0.000 0.437 315 D N -1.995 118.148 120.400 -0.428 0.000 2.162 315 D HA -0.235 4.405 4.640 0.000 0.000 0.203 315 D C 2.133 178.311 176.300 -0.202 0.000 0.967 315 D CA 0.552 54.262 54.000 -0.484 0.000 0.840 315 D CB 0.213 40.523 40.800 -0.816 0.000 0.972 315 D HN 0.350 nan 8.370 nan 0.000 0.482 316 Y N 1.870 122.059 120.300 -0.184 0.000 2.097 316 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 316 Y C 2.377 178.236 175.900 -0.068 0.000 1.152 316 Y CA 2.140 60.184 58.100 -0.094 0.000 1.136 316 Y CB -0.481 37.947 38.460 -0.054 0.000 0.975 316 Y HN 0.051 nan 8.280 nan 0.000 0.498 317 I N -0.721 119.946 120.570 0.162 0.000 2.614 317 I HA -0.121 4.049 4.170 0.000 0.000 0.258 317 I C 1.777 177.858 176.117 -0.060 0.000 1.189 317 I CA 1.776 63.154 61.300 0.128 0.000 1.462 317 I CB -0.666 37.423 38.000 0.148 0.000 1.092 317 I HN 0.102 nan 8.210 nan 0.000 0.442 318 V N -1.685 118.152 119.914 -0.128 0.000 3.125 318 V HA 0.246 4.366 4.120 0.000 0.000 0.249 318 V C 1.748 177.750 176.094 -0.154 0.000 1.113 318 V CA 1.024 63.222 62.300 -0.170 0.000 1.106 318 V CB -0.866 30.855 31.823 -0.170 0.000 0.768 318 V HN 0.434 nan 8.190 nan 0.000 0.468 319 N N -0.408 118.188 118.700 -0.173 0.000 2.397 319 N HA 0.176 4.916 4.740 0.000 0.000 0.190 319 N C 0.526 175.904 175.510 -0.221 0.000 1.099 319 N CA 0.194 53.142 53.050 -0.169 0.000 0.876 319 N CB 0.512 38.910 38.487 -0.149 0.000 1.143 319 N HN 0.494 nan 8.380 nan 0.000 0.468 320 E N 1.861 121.846 120.200 -0.359 0.000 2.283 320 E HA 0.300 4.650 4.350 0.000 0.000 0.267 320 E C -2.212 174.213 176.600 -0.292 0.000 1.045 320 E CA -1.823 54.272 56.400 -0.509 0.000 0.884 320 E CB 0.676 29.580 29.700 -1.327 0.000 1.106 320 E HN 0.077 nan 8.360 nan 0.000 0.408 321 P HA 0.094 nan 4.420 nan 0.000 0.269 321 P C -2.371 174.944 177.300 0.025 0.000 1.209 321 P CA -0.940 62.124 63.100 -0.060 0.000 0.776 321 P CB -0.514 31.160 31.700 -0.043 0.000 0.876 322 P HA 0.164 nan 4.420 nan 0.000 0.269 322 P C -2.425 174.887 177.300 0.021 0.000 1.217 322 P CA -0.982 62.184 63.100 0.110 0.000 0.783 322 P CB -1.207 30.540 31.700 0.078 0.000 0.898 323 P HA 0.267 nan 4.420 nan 0.000 0.271 323 P C -0.187 177.013 177.300 -0.167 0.000 1.218 323 P CA 0.137 63.169 63.100 -0.113 0.000 0.780 323 P CB 0.625 32.199 31.700 -0.210 0.000 0.901 324 K N 0.936 121.250 120.400 -0.144 0.000 2.352 324 K HA 0.509 4.829 4.320 0.000 0.000 0.240 324 K C -0.794 175.691 176.600 -0.192 0.000 1.017 324 K CA -1.162 55.026 56.287 -0.165 0.000 0.851 324 K CB 1.266 33.705 32.500 -0.101 0.000 1.261 324 K HN 0.197 nan 8.250 nan 0.000 0.451 325 L N 2.666 123.747 121.223 -0.237 0.000 2.371 325 L HA 0.282 4.622 4.340 0.000 0.000 0.272 325 L C -2.281 174.568 176.870 -0.035 0.000 1.124 325 L CA -1.537 53.155 54.840 -0.247 0.000 0.816 325 L CB 0.056 41.830 42.059 -0.475 0.000 1.129 325 L HN 0.410 nan 8.230 nan 0.000 0.448 326 P HA 0.003 nan 4.420 nan 0.000 0.267 326 P C -0.915 176.493 177.300 0.180 0.000 1.195 326 P CA 0.180 63.374 63.100 0.156 0.000 0.773 326 P CB 0.430 32.284 31.700 0.257 0.000 0.837 327 S N 0.273 116.027 115.700 0.091 0.000 2.608 327 S HA 0.541 5.011 4.470 0.000 0.000 0.291 327 S C 1.321 175.947 174.600 0.044 0.000 1.146 327 S CA 0.472 58.716 58.200 0.074 0.000 1.043 327 S CB 0.462 63.687 63.200 0.041 0.000 1.037 327 S HN 0.841 nan 8.310 nan 0.000 0.520 328 G N 1.538 110.364 108.800 0.044 0.000 2.435 328 G HA2 -0.282 3.678 3.960 0.000 0.000 0.245 328 G HA3 -0.282 3.678 3.960 0.000 0.000 0.245 328 G C 0.779 175.655 174.900 -0.040 0.000 1.073 328 G CA 0.682 45.787 45.100 0.009 0.000 0.638 328 G HN 0.894 nan 8.290 nan 0.000 0.521 329 V N -0.030 119.818 119.914 -0.111 0.000 3.406 329 V HA 0.447 4.567 4.120 0.000 0.000 0.263 329 V C 0.625 176.373 176.094 -0.576 0.000 1.172 329 V CA 1.090 63.178 62.300 -0.353 0.000 1.140 329 V CB -0.466 31.071 31.823 -0.477 0.000 0.784 329 V HN 0.293 nan 8.190 nan 0.000 0.467 330 F N -0.083 119.916 119.950 0.082 0.000 2.576 330 F HA 0.546 5.073 4.527 0.000 0.000 0.313 330 F C 0.652 176.542 175.800 0.150 0.000 1.078 330 F CA -1.048 57.044 58.000 0.153 0.000 0.921 330 F CB 1.587 40.694 39.000 0.178 0.000 1.232 330 F HN -0.114 nan 8.300 nan 0.000 0.459 331 S N 2.784 118.722 115.700 0.397 0.000 2.566 331 S HA 0.063 4.533 4.470 0.000 0.000 0.280 331 S C 1.069 175.832 174.600 0.272 0.000 1.343 331 S CA -0.661 57.709 58.200 0.284 0.000 1.036 331 S CB 0.526 63.899 63.200 0.287 0.000 0.866 331 S HN 0.637 nan 8.310 nan 0.000 0.526 332 L N 1.583 122.920 121.223 0.190 0.000 2.191 332 L HA -0.075 4.265 4.340 0.000 0.000 0.212 332 L C 2.499 179.488 176.870 0.198 0.000 1.103 332 L CA 1.825 56.759 54.840 0.156 0.000 0.769 332 L CB -1.694 40.431 42.059 0.110 0.000 0.908 332 L HN 0.818 nan 8.230 nan 0.000 0.438 333 E N -1.056 119.304 120.200 0.267 0.000 2.112 333 E HA -0.186 4.164 4.350 0.000 0.000 0.190 333 E C 1.953 178.828 176.600 0.459 0.000 0.979 333 E CA 0.605 57.228 56.400 0.372 0.000 0.814 333 E CB -0.124 29.798 29.700 0.370 0.000 0.762 333 E HN 0.191 nan 8.360 nan 0.000 0.460 334 F N 2.120 122.154 119.950 0.140 0.000 2.102 334 F HA -0.202 4.325 4.527 0.000 0.000 0.298 334 F C 1.937 177.599 175.800 -0.229 0.000 1.105 334 F CA 1.592 59.347 58.000 -0.408 0.000 1.239 334 F CB -0.600 38.242 39.000 -0.265 0.000 0.991 334 F HN 0.021 nan 8.300 nan 0.000 0.474 335 Q N -0.417 119.367 119.800 -0.025 0.000 2.014 335 Q HA -0.309 4.031 4.340 0.000 0.000 0.207 335 Q C 1.976 177.930 176.000 -0.077 0.000 0.993 335 Q CA 2.291 58.014 55.803 -0.133 0.000 0.850 335 Q CB -0.685 28.042 28.738 -0.017 0.000 0.916 335 Q HN 0.421 nan 8.270 nan 0.000 0.417 336 D N -0.308 120.138 120.400 0.078 0.000 2.182 336 D HA -0.183 4.458 4.640 0.000 0.000 0.201 336 D C 1.498 177.835 176.300 0.061 0.000 0.986 336 D CA 0.847 54.923 54.000 0.128 0.000 0.847 336 D CB -0.114 40.849 40.800 0.272 0.000 0.942 336 D HN 0.220 nan 8.370 nan 0.000 0.467 337 F N -0.000 119.838 119.950 -0.186 0.000 2.060 337 F HA -0.154 4.374 4.527 0.000 0.000 0.295 337 F C 2.227 177.799 175.800 -0.380 0.000 1.120 337 F CA 1.134 58.823 58.000 -0.518 0.000 1.205 337 F CB -0.477 38.217 39.000 -0.510 0.000 0.986 337 F HN -0.152 nan 8.300 nan 0.000 0.470 338 V N 1.403 121.103 119.914 -0.357 0.000 2.282 338 V HA -0.393 3.727 4.120 0.000 0.000 0.249 338 V C 2.138 177.988 176.094 -0.406 0.000 1.057 338 V CA 2.457 64.476 62.300 -0.467 0.000 1.032 338 V CB -0.905 30.586 31.823 -0.553 0.000 0.645 338 V HN 0.451 nan 8.190 nan 0.000 0.447 339 N N -0.296 118.226 118.700 -0.296 0.000 2.205 339 N HA -0.197 4.543 4.740 0.000 0.000 0.186 339 N C 1.744 177.141 175.510 -0.189 0.000 1.015 339 N CA 1.219 54.144 53.050 -0.208 0.000 0.862 339 N CB -0.140 38.273 38.487 -0.123 0.000 0.986 339 N HN 0.535 nan 8.380 nan 0.000 0.429 340 K N 0.125 120.387 120.400 -0.230 0.000 2.365 340 K HA 0.075 4.395 4.320 0.000 0.000 0.197 340 K C 1.874 178.337 176.600 -0.229 0.000 1.042 340 K CA 0.241 56.415 56.287 -0.188 0.000 0.987 340 K CB 0.223 32.626 32.500 -0.161 0.000 0.779 340 K HN 0.241 nan 8.250 nan 0.000 0.484 341 C N 0.544 119.635 119.300 -0.348 0.000 2.505 341 C HA 0.091 4.551 4.460 0.000 0.000 0.279 341 C C 1.883 176.766 174.990 -0.178 0.000 1.316 341 C CA 0.174 59.008 59.018 -0.306 0.000 1.720 341 C CB -0.318 27.150 27.740 -0.453 0.000 2.050 341 C HN 0.353 nan 8.230 nan 0.000 0.493 342 L N 0.886 121.955 121.223 -0.257 0.000 2.688 342 L HA 0.271 4.611 4.340 0.000 0.000 0.234 342 L C -0.001 176.932 176.870 0.105 0.000 1.192 342 L CA 0.192 54.863 54.840 -0.281 0.000 0.984 342 L CB -0.473 41.261 42.059 -0.542 0.000 1.232 342 L HN 0.338 nan 8.230 nan 0.000 0.465 343 I N 0.916 121.554 120.570 0.115 0.000 2.436 343 I HA -0.015 4.155 4.170 0.000 0.000 0.289 343 I C 1.410 177.642 176.117 0.193 0.000 1.083 343 I CA -0.169 61.203 61.300 0.119 0.000 1.372 343 I CB 0.946 38.971 38.000 0.040 0.000 1.408 343 I HN 0.187 nan 8.210 nan 0.000 0.516 344 K N 3.860 124.360 120.400 0.166 0.000 2.097 344 K HA -0.232 4.088 4.320 0.000 0.000 0.214 344 K C 0.923 177.513 176.600 -0.016 0.000 1.052 344 K CA 1.313 57.622 56.287 0.037 0.000 0.932 344 K CB -0.504 31.984 32.500 -0.019 0.000 0.716 344 K HN 0.599 nan 8.250 nan 0.000 0.455 345 N N 1.602 120.305 118.700 0.004 0.000 2.452 345 N HA -0.010 4.730 4.740 0.000 0.000 0.266 345 N C -2.062 173.453 175.510 0.007 0.000 1.175 345 N CA -1.269 51.775 53.050 -0.009 0.000 0.945 345 N CB 1.417 39.898 38.487 -0.009 0.000 1.063 345 N HN -0.172 nan 8.380 nan 0.000 0.472 346 P HA -0.115 nan 4.420 nan 0.000 0.215 346 P C 0.757 178.068 177.300 0.018 0.000 1.157 346 P CA 1.551 64.662 63.100 0.019 0.000 0.868 346 P CB 0.176 31.887 31.700 0.019 0.000 0.788 347 A N -0.210 122.614 122.820 0.006 0.000 1.897 347 A HA -0.186 4.134 4.320 0.000 0.000 0.215 347 A C 2.107 179.694 177.584 0.006 0.000 1.181 347 A CA 1.493 53.533 52.037 0.004 0.000 0.620 347 A CB -1.110 17.888 19.000 -0.004 0.000 0.821 347 A HN 0.183 nan 8.150 nan 0.000 0.443 348 E N -0.304 119.898 120.200 0.005 0.000 2.106 348 E HA -0.096 4.255 4.350 0.000 0.000 0.192 348 E C 1.243 177.847 176.600 0.008 0.000 0.984 348 E CA 0.220 56.623 56.400 0.006 0.000 0.806 348 E CB -0.156 29.547 29.700 0.004 0.000 0.750 348 E HN 0.556 nan 8.360 nan 0.000 0.458 349 R N 1.455 121.964 120.500 0.015 0.000 2.638 349 R HA 0.047 4.387 4.340 0.000 0.000 0.268 349 R C -0.466 175.832 176.300 -0.004 0.000 1.006 349 R CA 0.145 56.252 56.100 0.012 0.000 1.088 349 R CB 0.367 30.694 30.300 0.044 0.000 0.950 349 R HN 0.012 nan 8.270 nan 0.000 0.419 350 A N 4.217 127.016 122.820 -0.034 0.000 2.540 350 A HA 0.016 4.336 4.320 0.000 0.000 0.239 350 A C 0.016 177.586 177.584 -0.022 0.000 1.061 350 A CA 0.254 52.270 52.037 -0.036 0.000 0.758 350 A CB -0.041 18.904 19.000 -0.092 0.000 0.991 350 A HN 0.930 nan 8.150 nan 0.000 0.502 351 D N 1.355 121.755 120.400 0.001 0.000 2.529 351 D HA 0.183 4.823 4.640 0.000 0.000 0.273 351 D C 0.749 177.058 176.300 0.016 0.000 1.197 351 D CA -0.678 53.327 54.000 0.010 0.000 1.070 351 D CB 0.533 41.343 40.800 0.017 0.000 1.134 351 D HN 0.223 nan 8.370 nan 0.000 0.590 352 L N 0.183 121.420 121.223 0.023 0.000 2.109 352 L HA -0.025 4.315 4.340 0.000 0.000 0.207 352 L C 2.383 179.280 176.870 0.046 0.000 1.086 352 L CA 1.639 56.498 54.840 0.033 0.000 0.760 352 L CB -1.254 40.822 42.059 0.029 0.000 0.910 352 L HN 0.423 nan 8.230 nan 0.000 0.437 353 K N -0.741 119.683 120.400 0.040 0.000 2.032 353 K HA -0.177 4.143 4.320 0.000 0.000 0.209 353 K C 2.109 178.748 176.600 0.065 0.000 1.048 353 K CA 1.541 57.855 56.287 0.045 0.000 0.927 353 K CB -0.175 32.346 32.500 0.034 0.000 0.712 353 K HN 0.382 nan 8.250 nan 0.000 0.441 354 Q N 0.030 119.870 119.800 0.066 0.000 2.124 354 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 354 Q C 2.027 178.119 176.000 0.153 0.000 0.977 354 Q CA 1.195 57.053 55.803 0.092 0.000 0.850 354 Q CB -0.095 28.688 28.738 0.075 0.000 0.901 354 Q HN 0.272 nan 8.270 nan 0.000 0.429 355 L N -0.175 121.134 121.223 0.143 0.000 2.201 355 L HA -0.122 4.218 4.340 0.000 0.000 0.212 355 L C 2.379 179.413 176.870 0.273 0.000 1.105 355 L CA 0.411 55.399 54.840 0.248 0.000 0.775 355 L CB -0.303 41.864 42.059 0.180 0.000 0.913 355 L HN 0.342 nan 8.230 nan 0.000 0.440 356 M N -0.109 119.588 119.600 0.162 0.000 2.213 356 M HA -0.092 4.388 4.480 0.000 0.000 0.263 356 M C 1.765 178.132 176.300 0.112 0.000 1.062 356 M CA 1.439 56.807 55.300 0.113 0.000 1.105 356 M CB -0.406 32.235 32.600 0.068 0.000 1.385 356 M HN 0.305 nan 8.290 nan 0.000 0.417 357 V N -2.890 117.101 119.914 0.129 0.000 3.099 357 V HA 0.215 4.335 4.120 0.000 0.000 0.356 357 V C 0.637 176.813 176.094 0.137 0.000 1.364 357 V CA -0.549 61.812 62.300 0.101 0.000 1.229 357 V CB -1.033 30.829 31.823 0.066 0.000 1.227 357 V HN 0.243 nan 8.190 nan 0.000 0.493 358 H N 0.571 119.714 119.070 0.123 0.000 2.547 358 H HA 0.549 5.105 4.556 0.000 0.000 0.362 358 H C 1.419 176.822 175.328 0.126 0.000 1.181 358 H CA 0.511 56.659 56.048 0.167 0.000 1.376 358 H CB 2.321 32.278 29.762 0.325 0.000 1.488 358 H HN 0.305 nan 8.280 nan 0.000 0.583 359 A N 4.545 127.179 122.820 -0.310 0.000 1.883 359 A HA -0.239 4.081 4.320 0.000 0.000 0.217 359 A C 2.237 179.894 177.584 0.123 0.000 1.186 359 A CA 1.534 53.520 52.037 -0.086 0.000 0.624 359 A CB -0.997 17.912 19.000 -0.152 0.000 0.822 359 A HN 0.765 nan 8.150 nan 0.000 0.444 360 F N 1.186 121.282 119.950 0.243 0.000 2.095 360 F HA -0.217 4.310 4.527 0.000 0.000 0.298 360 F C 1.991 177.724 175.800 -0.111 0.000 1.104 360 F CA 2.051 60.088 58.000 0.061 0.000 1.232 360 F CB -0.297 38.711 39.000 0.012 0.000 0.987 360 F HN 0.348 nan 8.300 nan 0.000 0.475 361 I N -0.787 119.716 120.570 -0.112 0.000 2.353 361 I HA -0.139 4.031 4.170 0.000 0.000 0.248 361 I C 2.212 178.226 176.117 -0.172 0.000 1.119 361 I CA 1.319 62.476 61.300 -0.239 0.000 1.417 361 I CB -0.671 37.267 38.000 -0.103 0.000 1.078 361 I HN -0.021 nan 8.210 nan 0.000 0.421 362 K N 0.981 121.337 120.400 -0.073 0.000 2.020 362 K HA -0.251 4.069 4.320 0.000 0.000 0.212 362 K C 2.434 178.966 176.600 -0.114 0.000 1.050 362 K CA 2.189 58.435 56.287 -0.068 0.000 0.929 362 K CB -0.393 32.089 32.500 -0.031 0.000 0.714 362 K HN 0.369 nan 8.250 nan 0.000 0.443 363 R N 1.011 121.423 120.500 -0.146 0.000 2.127 363 R HA -0.075 4.265 4.340 0.000 0.000 0.238 363 R C 0.403 176.558 176.300 -0.241 0.000 1.134 363 R CA 1.102 57.097 56.100 -0.175 0.000 0.975 363 R CB 0.096 30.290 30.300 -0.177 0.000 0.865 363 R HN 0.077 nan 8.270 nan 0.000 0.447 364 S N 0.000 115.495 115.700 -0.341 0.000 2.498 364 S HA 0.000 4.470 4.470 0.000 0.000 0.327 364 S CA 0.000 58.000 58.200 -0.334 0.000 1.107 364 S CB 0.000 62.894 63.200 -0.510 0.000 0.593 364 S HN 0.000 nan 8.310 nan 0.000 0.517