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 2bil_1_B DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIGGQ VFFRQRVSSE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLHS 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.161 177.300 -0.232 0.000 1.155 33 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 33 P CB 0.000 31.670 31.700 -0.050 0.000 0.726 34 L N 1.186 122.189 121.223 -0.365 0.000 2.769 34 L HA 0.302 4.644 4.340 0.003 0.000 0.175 34 L C 1.805 178.530 176.870 -0.242 0.000 1.099 34 L CA 1.070 55.539 54.840 -0.619 0.000 0.876 34 L CB -0.137 41.424 42.059 -0.830 0.000 1.498 34 L HN 0.560 nan 8.230 nan 0.000 0.499 35 E N 0.044 120.143 120.200 -0.169 0.000 2.494 35 E HA -0.013 4.339 4.350 0.003 0.000 0.193 35 E C 1.719 178.282 176.600 -0.063 0.000 1.074 35 E CA 0.892 57.247 56.400 -0.076 0.000 0.867 35 E CB -0.550 29.108 29.700 -0.070 0.000 0.924 35 E HN 0.720 nan 8.360 nan 0.000 0.502 36 S N -0.704 114.941 115.700 -0.091 0.000 2.398 36 S HA -0.110 4.362 4.470 0.003 0.000 0.220 36 S C 2.099 176.626 174.600 -0.123 0.000 1.046 36 S CA 0.804 58.952 58.200 -0.086 0.000 0.953 36 S CB -0.090 63.061 63.200 -0.081 0.000 0.856 36 S HN 0.504 nan 8.310 nan 0.000 0.506 37 Q N -0.101 119.583 119.800 -0.193 0.000 2.170 37 Q HA 0.025 4.367 4.340 0.003 0.000 0.203 37 Q C -0.446 175.202 176.000 -0.586 0.000 0.976 37 Q CA 1.049 56.613 55.803 -0.398 0.000 0.858 37 Q CB -0.042 28.377 28.738 -0.531 0.000 0.907 37 Q HN 0.691 nan 8.270 nan 0.000 0.433 38 Y N -0.117 120.179 120.300 -0.007 0.000 2.331 38 Y HA 0.281 4.834 4.550 0.004 0.000 0.334 38 Y C -0.215 175.683 175.900 -0.004 0.000 0.960 38 Y CA -0.862 57.245 58.100 0.012 0.000 1.130 38 Y CB 1.383 39.861 38.460 0.031 0.000 1.164 38 Y HN -0.112 nan 8.280 nan 0.000 0.458 39 Q N 2.881 122.763 119.800 0.136 0.000 2.267 39 Q HA 0.435 4.777 4.340 0.003 0.000 0.255 39 Q C -1.137 174.927 176.000 0.106 0.000 0.923 39 Q CA -0.534 55.321 55.803 0.086 0.000 0.925 39 Q CB 1.686 30.458 28.738 0.057 0.000 1.195 39 Q HN 0.644 nan 8.270 nan 0.000 0.417 40 V N 4.097 124.053 119.914 0.070 0.000 2.472 40 V HA 0.790 4.912 4.120 0.003 0.000 0.290 40 V C 0.038 176.177 176.094 0.076 0.000 1.037 40 V CA 0.122 62.461 62.300 0.065 0.000 0.908 40 V CB 1.203 33.016 31.823 -0.017 0.000 0.985 40 V HN 0.896 nan 8.190 nan 0.000 0.454 41 G N 5.966 114.841 108.800 0.125 0.000 2.890 41 G HA2 0.625 4.587 3.960 0.003 0.000 0.189 41 G HA3 0.625 4.587 3.960 0.003 0.000 0.189 41 G C -2.783 172.237 174.900 0.200 0.000 1.342 41 G CA -1.218 43.961 45.100 0.131 0.000 1.026 41 G HN 0.649 nan 8.290 nan 0.000 0.579 42 P HA 0.214 nan 4.420 nan 0.000 0.269 42 P C -0.268 177.101 177.300 0.116 0.000 1.209 42 P CA -0.465 62.714 63.100 0.132 0.000 0.776 42 P CB 0.680 32.425 31.700 0.075 0.000 0.876 43 L N 3.491 124.713 121.223 -0.002 0.000 2.513 43 L HA -0.005 4.337 4.340 0.003 0.000 0.272 43 L C 0.859 177.648 176.870 -0.136 0.000 1.187 43 L CA 0.671 55.330 54.840 -0.302 0.000 0.895 43 L CB -0.236 41.609 42.059 -0.357 0.000 1.147 43 L HN 0.382 nan 8.230 nan 0.000 0.483 44 L N 4.457 125.607 121.223 -0.121 0.000 2.162 44 L HA 0.361 4.703 4.340 0.003 0.000 0.205 44 L C 1.077 177.941 176.870 -0.010 0.000 1.086 44 L CA 0.684 55.505 54.840 -0.030 0.000 0.778 44 L CB -0.354 41.706 42.059 0.002 0.000 0.928 44 L HN 0.888 nan 8.230 nan 0.000 0.446 45 G N -1.399 107.394 108.800 -0.012 0.000 2.322 45 G HA2 0.394 4.356 3.960 0.003 0.000 0.295 45 G HA3 0.394 4.356 3.960 0.003 0.000 0.295 45 G C -1.681 173.290 174.900 0.118 0.000 1.369 45 G CA 0.150 45.293 45.100 0.071 0.000 0.821 45 G HN 0.033 nan 8.290 nan 0.000 0.536 46 S N -1.404 114.335 115.700 0.065 0.000 2.552 46 S HA 0.983 5.455 4.470 0.003 0.000 0.272 46 S C -0.017 174.265 174.600 -0.531 0.000 1.150 46 S CA 0.718 58.764 58.200 -0.257 0.000 0.849 46 S CB 1.512 64.593 63.200 -0.198 0.000 1.113 46 S HN 2.751 nan 8.310 nan 0.000 0.458 47 G N 1.023 109.196 108.800 -1.044 0.000 2.498 47 G HA2 0.470 4.432 3.960 0.003 0.000 0.181 47 G HA3 0.470 4.432 3.960 0.003 0.000 0.181 47 G C 0.709 175.152 174.900 -0.761 0.000 1.169 47 G CA 0.212 44.849 45.100 -0.771 0.000 0.992 47 G HN 1.629 nan 8.290 nan 0.000 0.490 48 G N 0.014 108.532 108.800 -0.470 0.000 2.516 48 G HA2 0.084 4.046 3.960 0.003 0.000 0.221 48 G HA3 0.084 4.046 3.960 0.003 0.000 0.221 48 G C 1.250 176.038 174.900 -0.187 0.000 1.107 48 G CA 1.789 46.745 45.100 -0.240 0.000 0.747 48 G HN 0.957 nan 8.290 nan 0.000 0.567 49 F N -0.501 119.411 119.950 -0.063 0.000 2.641 49 F HA 0.553 5.082 4.527 0.004 0.000 0.302 49 F C 1.203 176.989 175.800 -0.024 0.000 1.098 49 F CA -0.810 57.155 58.000 -0.057 0.000 1.318 49 F CB -0.295 38.671 39.000 -0.057 0.000 1.035 49 F HN 0.315 nan 8.300 nan 0.000 0.551 50 G N 0.735 109.371 108.800 -0.273 0.000 2.499 50 G HA2 -0.103 3.859 3.960 0.003 0.000 0.232 50 G HA3 -0.103 3.859 3.960 0.003 0.000 0.232 50 G C -0.668 174.158 174.900 -0.122 0.000 1.251 50 G CA -0.372 44.665 45.100 -0.105 0.000 0.917 50 G HN 0.466 nan 8.290 nan 0.000 0.580 51 S N -0.735 115.018 115.700 0.088 0.000 2.519 51 S HA 0.667 5.139 4.470 0.003 0.000 0.309 51 S C -0.262 174.460 174.600 0.204 0.000 1.100 51 S CA -0.364 57.873 58.200 0.062 0.000 1.059 51 S CB 1.935 65.165 63.200 0.050 0.000 1.008 51 S HN 1.182 nan 8.310 nan 0.000 0.478 52 V N 4.148 124.123 119.914 0.102 0.000 2.487 52 V HA 0.514 4.636 4.120 0.003 0.000 0.298 52 V C -1.361 174.728 176.094 -0.008 0.000 1.028 52 V CA -0.632 61.772 62.300 0.173 0.000 0.860 52 V CB 0.992 32.922 31.823 0.180 0.000 0.991 52 V HN 0.864 nan 8.190 nan 0.000 0.427 53 Y N 1.341 121.725 120.300 0.141 0.000 2.509 53 Y HA 0.529 5.080 4.550 0.003 0.000 0.341 53 Y C 0.776 176.723 175.900 0.079 0.000 1.038 53 Y CA -0.519 57.642 58.100 0.102 0.000 1.089 53 Y CB 2.151 40.677 38.460 0.110 0.000 1.241 53 Y HN 0.557 nan 8.280 nan 0.000 0.468 54 S N 0.583 116.416 115.700 0.223 0.000 2.580 54 S HA 0.708 5.180 4.470 0.003 0.000 0.274 54 S C -0.007 174.687 174.600 0.156 0.000 1.329 54 S CA -0.043 58.245 58.200 0.148 0.000 1.036 54 S CB 0.214 63.481 63.200 0.111 0.000 0.919 54 S HN 0.917 nan 8.310 nan 0.000 0.515 55 G N 1.910 110.783 108.800 0.122 0.000 2.677 55 G HA2 0.616 4.578 3.960 0.003 0.000 0.291 55 G HA3 0.616 4.578 3.960 0.003 0.000 0.291 55 G C -1.398 173.582 174.900 0.133 0.000 1.435 55 G CA -0.785 44.392 45.100 0.129 0.000 0.826 55 G HN 0.920 nan 8.290 nan 0.000 0.491 56 I N -1.754 118.912 120.570 0.160 0.000 2.533 56 I HA 0.694 4.866 4.170 0.003 0.000 0.290 56 I C -0.295 175.948 176.117 0.211 0.000 1.056 56 I CA -1.180 60.211 61.300 0.151 0.000 1.057 56 I CB 2.438 40.495 38.000 0.095 0.000 1.240 56 I HN 0.475 nan 8.210 nan 0.000 0.423 57 R N 3.867 124.504 120.500 0.227 0.000 2.347 57 R HA 0.345 4.687 4.340 0.003 0.000 0.304 57 R C 0.323 176.633 176.300 0.016 0.000 1.072 57 R CA -0.246 55.946 56.100 0.154 0.000 0.980 57 R CB 1.442 31.853 30.300 0.185 0.000 0.986 57 R HN 0.777 nan 8.270 nan 0.000 0.448 58 V N 2.873 122.741 119.914 -0.076 0.000 2.719 58 V HA -0.179 3.943 4.120 0.003 0.000 0.252 58 V C 2.010 178.075 176.094 -0.049 0.000 1.065 58 V CA 1.863 64.131 62.300 -0.054 0.000 1.086 58 V CB -0.138 31.641 31.823 -0.073 0.000 0.700 58 V HN 0.935 nan 8.190 nan 0.000 0.467 59 S N 1.406 117.064 115.700 -0.070 0.000 2.481 59 S HA -0.122 4.350 4.470 0.003 0.000 0.231 59 S C 1.023 175.614 174.600 -0.016 0.000 0.996 59 S CA 1.164 59.337 58.200 -0.045 0.000 0.942 59 S CB -0.202 62.966 63.200 -0.054 0.000 0.768 59 S HN 0.805 nan 8.310 nan 0.000 0.520 60 D N -1.160 119.238 120.400 -0.002 0.000 2.755 60 D HA 0.117 4.759 4.640 0.003 0.000 0.293 60 D C -0.234 176.082 176.300 0.026 0.000 1.642 60 D CA -0.543 53.465 54.000 0.014 0.000 0.825 60 D CB -1.451 39.361 40.800 0.020 0.000 1.303 60 D HN 0.065 nan 8.370 nan 0.000 0.434 61 N N 0.415 119.132 118.700 0.029 0.000 2.693 61 N HA -0.207 4.535 4.740 0.003 0.000 0.249 61 N C -0.308 175.236 175.510 0.057 0.000 1.119 61 N CA 0.364 53.439 53.050 0.042 0.000 0.717 61 N CB -1.215 37.291 38.487 0.031 0.000 1.071 61 N HN 0.447 nan 8.380 nan 0.000 0.555 62 L N 2.033 123.298 121.223 0.071 0.000 2.462 62 L HA 0.233 4.575 4.340 0.003 0.000 0.272 62 L C -1.708 175.219 176.870 0.095 0.000 1.166 62 L CA -0.838 54.050 54.840 0.080 0.000 0.880 62 L CB 0.339 42.455 42.059 0.094 0.000 1.142 62 L HN -0.059 nan 8.230 nan 0.000 0.473 63 P HA 0.153 nan 4.420 nan 0.000 0.271 63 P C -1.033 176.315 177.300 0.081 0.000 1.220 63 P CA 0.003 63.148 63.100 0.076 0.000 0.768 63 P CB 0.971 32.704 31.700 0.056 0.000 0.848 64 V N -0.153 119.813 119.914 0.086 0.000 3.167 64 V HA 0.973 5.095 4.120 0.003 0.000 0.310 64 V C -1.142 174.983 176.094 0.051 0.000 1.207 64 V CA -1.556 60.781 62.300 0.061 0.000 1.059 64 V CB 1.741 33.592 31.823 0.047 0.000 1.079 64 V HN 0.606 nan 8.190 nan 0.000 0.446 65 A N 1.684 124.522 122.820 0.030 0.000 2.356 65 A HA 0.914 5.236 4.320 0.003 0.000 0.310 65 A C -0.852 176.756 177.584 0.040 0.000 1.075 65 A CA -0.668 51.400 52.037 0.052 0.000 0.746 65 A CB 1.097 20.123 19.000 0.043 0.000 1.221 65 A HN 0.936 nan 8.150 nan 0.000 0.443 66 I N 2.642 123.276 120.570 0.108 0.000 2.382 66 I HA 0.369 4.541 4.170 0.003 0.000 0.286 66 I C -0.027 176.228 176.117 0.230 0.000 1.002 66 I CA -0.546 60.812 61.300 0.097 0.000 1.135 66 I CB 1.669 39.736 38.000 0.113 0.000 1.288 66 I HN 0.549 nan 8.210 nan 0.000 0.448 67 K N 7.221 127.699 120.400 0.130 0.000 2.358 67 K HA 0.431 4.753 4.320 0.003 0.000 0.260 67 K C -1.123 175.560 176.600 0.139 0.000 0.956 67 K CA -0.462 55.950 56.287 0.209 0.000 0.834 67 K CB 1.004 33.593 32.500 0.149 0.000 1.102 67 K HN 0.644 nan 8.250 nan 0.000 0.431 68 H N 1.810 121.001 119.070 0.201 0.000 2.472 68 H HA 0.431 4.989 4.556 0.003 0.000 0.338 68 H C -0.926 174.482 175.328 0.134 0.000 1.133 68 H CA -0.902 55.250 56.048 0.173 0.000 1.216 68 H CB 2.454 32.322 29.762 0.177 0.000 1.497 68 H HN 0.265 nan 8.280 nan 0.000 0.500 69 V N 3.211 123.268 119.914 0.237 0.000 2.711 69 V HA 0.094 4.216 4.120 0.003 0.000 0.304 69 V C -0.630 175.564 176.094 0.166 0.000 1.097 69 V CA -0.701 61.690 62.300 0.150 0.000 0.906 69 V CB 2.049 33.913 31.823 0.068 0.000 1.015 69 V HN 0.803 nan 8.190 nan 0.000 0.427 70 E N 4.691 124.966 120.200 0.125 0.000 2.376 70 E HA 0.121 4.473 4.350 0.003 0.000 0.266 70 E C 0.509 177.205 176.600 0.160 0.000 1.009 70 E CA -0.128 56.350 56.400 0.131 0.000 0.902 70 E CB 1.142 30.897 29.700 0.090 0.000 0.972 70 E HN 0.577 nan 8.360 nan 0.000 0.439 71 K N 2.304 122.841 120.400 0.228 0.000 2.074 71 K HA -0.204 4.118 4.320 0.003 0.000 0.209 71 K C 1.189 177.964 176.600 0.291 0.000 1.048 71 K CA 1.411 57.904 56.287 0.344 0.000 0.926 71 K CB 0.008 32.747 32.500 0.398 0.000 0.713 71 K HN 0.414 nan 8.250 nan 0.000 0.444 72 D N 0.376 120.889 120.400 0.189 0.000 2.190 72 D HA -0.153 4.489 4.640 0.003 0.000 0.200 72 D C 1.508 177.882 176.300 0.123 0.000 0.992 72 D CA 1.270 55.355 54.000 0.141 0.000 0.854 72 D CB 0.005 40.860 40.800 0.091 0.000 0.936 72 D HN 0.141 nan 8.370 nan 0.000 0.462 73 R N -0.602 119.957 120.500 0.098 0.000 2.334 73 R HA 0.284 4.626 4.340 0.003 0.000 0.216 73 R C 0.246 176.561 176.300 0.024 0.000 0.905 73 R CA -0.188 55.941 56.100 0.049 0.000 1.064 73 R CB 0.561 30.871 30.300 0.016 0.000 1.046 73 R HN 0.132 nan 8.270 nan 0.000 0.508 74 I N 1.389 121.983 120.570 0.041 0.000 2.396 74 I HA -0.033 4.139 4.170 0.003 0.000 0.289 74 I C 1.143 177.266 176.117 0.010 0.000 1.056 74 I CA 0.092 61.329 61.300 -0.105 0.000 1.365 74 I CB 1.721 39.465 38.000 -0.426 0.000 1.407 74 I HN 0.140 nan 8.210 nan 0.000 0.509 75 S N 2.766 118.441 115.700 -0.042 0.000 2.501 75 S HA 0.112 4.584 4.470 0.003 0.000 0.220 75 S C 0.372 175.013 174.600 0.068 0.000 0.997 75 S CA -0.129 58.096 58.200 0.042 0.000 0.919 75 S CB 0.130 63.331 63.200 0.002 0.000 0.778 75 S HN 0.628 nan 8.310 nan 0.000 0.523 76 D N -0.317 120.030 120.400 -0.087 0.000 2.896 76 D HA 0.514 5.156 4.640 0.003 0.000 0.241 76 D C -1.955 174.208 176.300 -0.228 0.000 1.188 76 D CA -0.391 53.580 54.000 -0.050 0.000 0.879 76 D CB 1.630 42.378 40.800 -0.087 0.000 1.553 76 D HN 0.187 nan 8.370 nan 0.000 0.515 77 W N 1.399 122.650 121.300 -0.083 0.000 2.882 77 W HA 0.714 5.376 4.660 0.003 0.000 0.345 77 W C 0.521 176.979 176.519 -0.102 0.000 1.125 77 W CA -0.520 56.760 57.345 -0.108 0.000 1.167 77 W CB 2.093 31.508 29.460 -0.075 0.000 1.431 77 W HN 0.410 nan 8.180 nan 0.000 0.543 78 G N -0.675 108.199 108.800 0.125 0.000 3.021 78 G HA2 0.689 4.651 3.960 0.003 0.000 0.290 78 G HA3 0.689 4.651 3.960 0.003 0.000 0.290 78 G C -1.765 173.162 174.900 0.044 0.000 1.291 78 G CA -0.367 44.756 45.100 0.038 0.000 0.834 78 G HN 0.559 nan 8.290 nan 0.000 0.564 79 E N -2.042 118.161 120.200 0.005 0.000 2.278 79 E HA 0.788 5.140 4.350 0.003 0.000 0.272 79 E C -0.143 176.455 176.600 -0.005 0.000 0.890 79 E CA -0.265 56.145 56.400 0.016 0.000 0.770 79 E CB 0.641 30.356 29.700 0.025 0.000 1.212 79 E HN 2.019 nan 8.360 nan 0.000 0.415 80 L N 1.891 123.119 121.223 0.008 0.000 2.476 80 L HA 0.707 5.049 4.340 0.003 0.000 0.255 80 L C -0.844 176.043 176.870 0.029 0.000 1.218 80 L CA -0.577 54.271 54.840 0.013 0.000 0.819 80 L CB -0.532 41.568 42.059 0.069 0.000 1.119 80 L HN 0.614 nan 8.230 nan 0.000 0.485 81 P HA -0.144 nan 4.420 nan 0.000 0.216 81 P C 1.654 178.977 177.300 0.039 0.000 1.153 81 P CA 2.060 65.176 63.100 0.026 0.000 0.858 81 P CB -0.230 31.484 31.700 0.023 0.000 0.789 82 N N -0.794 117.944 118.700 0.062 0.000 2.258 82 N HA -0.100 4.642 4.740 0.003 0.000 0.187 82 N C 1.508 177.054 175.510 0.060 0.000 1.012 82 N CA 1.811 54.901 53.050 0.067 0.000 0.870 82 N CB -1.415 37.131 38.487 0.099 0.000 0.977 82 N HN 0.361 nan 8.380 nan 0.000 0.434 83 G N -2.419 106.416 108.800 0.058 0.000 2.134 83 G HA2 -0.111 3.851 3.960 0.003 0.000 0.209 83 G HA3 -0.111 3.851 3.960 0.003 0.000 0.209 83 G C 0.180 175.119 174.900 0.064 0.000 0.993 83 G CA 0.483 45.612 45.100 0.048 0.000 0.669 83 G HN 0.880 nan 8.290 nan 0.000 0.519 84 T N 0.447 115.057 114.554 0.094 0.000 2.907 84 T HA 0.710 5.062 4.350 0.003 0.000 0.284 84 T C 0.708 175.487 174.700 0.131 0.000 1.004 84 T CA 0.275 62.452 62.100 0.129 0.000 1.063 84 T CB 1.314 70.305 68.868 0.206 0.000 0.992 84 T HN 1.140 nan 8.240 nan 0.000 0.483 85 R N 1.536 122.130 120.500 0.157 0.000 2.399 85 R HA 0.536 4.878 4.340 0.003 0.000 0.324 85 R C 0.053 176.551 176.300 0.331 0.000 1.030 85 R CA -0.444 55.778 56.100 0.204 0.000 0.984 85 R CB -1.176 29.192 30.300 0.114 0.000 0.961 85 R HN 0.782 nan 8.270 nan 0.000 0.433 86 V N -0.358 119.662 119.914 0.176 0.000 3.040 86 V HA 0.843 4.965 4.120 0.003 0.000 0.312 86 V C -2.762 173.041 176.094 -0.486 0.000 1.115 86 V CA -3.333 58.817 62.300 -0.250 0.000 0.998 86 V CB 2.458 33.961 31.823 -0.532 0.000 1.042 86 V HN 0.656 nan 8.190 nan 0.000 0.433 87 P HA 0.085 nan 4.420 nan 0.000 0.266 87 P C 0.587 177.522 177.300 -0.608 0.000 1.195 87 P CA -0.008 62.461 63.100 -1.051 0.000 0.768 87 P CB 0.634 31.675 31.700 -1.098 0.000 0.838 88 M N 2.832 122.165 119.600 -0.443 0.000 2.195 88 M HA -0.211 4.271 4.480 0.003 0.000 0.260 88 M C 1.928 178.061 176.300 -0.278 0.000 1.066 88 M CA 1.820 56.956 55.300 -0.273 0.000 1.089 88 M CB -1.034 31.459 32.600 -0.179 0.000 1.377 88 M HN 0.490 nan 8.290 nan 0.000 0.411 89 E N -0.968 119.044 120.200 -0.315 0.000 2.085 89 E HA -0.185 4.167 4.350 0.003 0.000 0.194 89 E C 1.748 178.164 176.600 -0.306 0.000 0.994 89 E CA 1.717 57.968 56.400 -0.249 0.000 0.801 89 E CB -0.055 29.512 29.700 -0.222 0.000 0.743 89 E HN 0.433 nan 8.360 nan 0.000 0.453 90 V N 0.407 120.065 119.914 -0.427 0.000 2.307 90 V HA -0.242 3.880 4.120 0.003 0.000 0.245 90 V C 2.435 178.293 176.094 -0.393 0.000 1.045 90 V CA 1.430 63.428 62.300 -0.503 0.000 1.024 90 V CB -0.261 31.055 31.823 -0.845 0.000 0.651 90 V HN 0.209 nan 8.190 nan 0.000 0.449 91 V N 0.140 119.849 119.914 -0.341 0.000 2.282 91 V HA -0.309 3.813 4.120 0.003 0.000 0.249 91 V C 2.290 178.259 176.094 -0.209 0.000 1.057 91 V CA 2.317 64.477 62.300 -0.232 0.000 1.032 91 V CB -0.701 31.016 31.823 -0.177 0.000 0.645 91 V HN 0.452 nan 8.190 nan 0.000 0.447 92 L N -0.930 120.159 121.223 -0.224 0.000 2.027 92 L HA -0.138 4.204 4.340 0.003 0.000 0.206 92 L C 2.442 179.075 176.870 -0.396 0.000 1.074 92 L CA 1.364 56.060 54.840 -0.240 0.000 0.745 92 L CB -0.631 41.331 42.059 -0.162 0.000 0.898 92 L HN 0.263 nan 8.230 nan 0.000 0.433 93 L N -0.214 120.733 121.223 -0.461 0.000 2.083 93 L HA -0.212 4.130 4.340 0.003 0.000 0.209 93 L C 2.674 179.374 176.870 -0.283 0.000 1.083 93 L CA 1.350 55.899 54.840 -0.486 0.000 0.752 93 L CB -0.443 41.401 42.059 -0.358 0.000 0.899 93 L HN 0.202 nan 8.230 nan 0.000 0.433 94 K N 0.034 120.305 120.400 -0.215 0.000 2.097 94 K HA -0.163 4.159 4.320 0.003 0.000 0.205 94 K C 2.105 178.635 176.600 -0.116 0.000 1.050 94 K CA 1.184 57.395 56.287 -0.127 0.000 0.938 94 K CB 0.018 32.463 32.500 -0.091 0.000 0.718 94 K HN 0.266 nan 8.250 nan 0.000 0.442 95 K N 0.431 120.744 120.400 -0.144 0.000 2.148 95 K HA -0.091 4.231 4.320 0.003 0.000 0.204 95 K C 1.891 178.413 176.600 -0.130 0.000 1.050 95 K CA 1.397 57.611 56.287 -0.123 0.000 0.942 95 K CB 0.150 32.579 32.500 -0.119 0.000 0.724 95 K HN 0.131 nan 8.250 nan 0.000 0.446 96 V N -3.347 116.473 119.914 -0.157 0.000 3.644 96 V HA 0.125 4.247 4.120 0.003 0.000 0.267 96 V C 1.351 177.475 176.094 0.051 0.000 1.277 96 V CA 0.459 62.710 62.300 -0.082 0.000 1.096 96 V CB 0.830 32.584 31.823 -0.114 0.000 0.828 96 V HN -0.029 nan 8.190 nan 0.000 0.446 97 S N 0.557 116.233 115.700 -0.039 0.000 2.603 97 S HA 0.177 4.649 4.470 0.003 0.000 0.220 97 S C 1.098 175.691 174.600 -0.012 0.000 0.967 97 S CA 0.379 58.567 58.200 -0.021 0.000 0.920 97 S CB -0.187 62.981 63.200 -0.053 0.000 0.773 97 S HN 0.557 nan 8.310 nan 0.000 0.529 98 S N 1.480 117.179 115.700 -0.002 0.000 2.531 98 S HA 0.536 5.008 4.470 0.003 0.000 0.279 98 S C 0.752 175.336 174.600 -0.028 0.000 1.305 98 S CA 0.338 58.520 58.200 -0.030 0.000 1.058 98 S CB 0.325 63.509 63.200 -0.027 0.000 0.899 98 S HN 0.726 nan 8.310 nan 0.000 0.493 99 G N 3.150 111.856 108.800 -0.157 0.000 2.760 99 G HA2 -0.185 3.777 3.960 0.003 0.000 0.246 99 G HA3 -0.185 3.777 3.960 0.003 0.000 0.246 99 G C -0.726 173.983 174.900 -0.318 0.000 1.359 99 G CA -0.766 44.158 45.100 -0.293 0.000 0.861 99 G HN 0.535 nan 8.290 nan 0.000 0.541 100 F N 1.317 121.243 119.950 -0.041 0.000 2.382 100 F HA 0.723 5.252 4.527 0.003 0.000 0.331 100 F C 1.252 176.945 175.800 -0.177 0.000 1.121 100 F CA 0.340 58.294 58.000 -0.077 0.000 1.183 100 F CB 1.738 40.705 39.000 -0.055 0.000 1.207 100 F HN 1.285 nan 8.300 nan 0.000 0.555 101 S N -0.502 115.197 115.700 -0.002 0.000 2.671 101 S HA 0.487 4.959 4.470 0.003 0.000 0.270 101 S C 0.081 174.612 174.600 -0.116 0.000 1.166 101 S CA -0.428 57.650 58.200 -0.202 0.000 0.868 101 S CB 0.793 63.586 63.200 -0.678 0.000 1.190 101 S HN 0.900 nan 8.310 nan 0.000 0.494 102 G N 0.071 108.785 108.800 -0.143 0.000 3.279 102 G HA2 0.460 4.422 3.960 0.003 0.000 0.230 102 G HA3 0.460 4.422 3.960 0.003 0.000 0.230 102 G C -0.113 174.760 174.900 -0.046 0.000 1.230 102 G CA 0.217 45.263 45.100 -0.089 0.000 0.891 102 G HN 0.826 nan 8.290 nan 0.000 0.518 103 V N 1.221 121.127 119.914 -0.013 0.000 2.581 103 V HA 0.350 4.472 4.120 0.003 0.000 0.303 103 V C 0.106 176.235 176.094 0.060 0.000 1.041 103 V CA -1.335 61.014 62.300 0.082 0.000 0.907 103 V CB 2.158 34.087 31.823 0.175 0.000 0.994 103 V HN 0.009 nan 8.190 nan 0.000 0.442 104 I N 3.881 124.504 120.570 0.087 0.000 2.517 104 I HA 0.241 4.413 4.170 0.003 0.000 0.285 104 I C 0.742 176.886 176.117 0.046 0.000 1.106 104 I CA 0.403 61.738 61.300 0.058 0.000 1.402 104 I CB 0.471 38.503 38.000 0.055 0.000 1.399 104 I HN 0.637 nan 8.210 nan 0.000 0.535 105 R N 4.807 125.323 120.500 0.026 0.000 2.457 105 R HA 0.396 4.738 4.340 0.003 0.000 0.284 105 R C -0.491 175.807 176.300 -0.002 0.000 1.024 105 R CA -0.960 55.142 56.100 0.003 0.000 1.025 105 R CB 1.139 31.449 30.300 0.017 0.000 1.063 105 R HN 0.337 nan 8.270 nan 0.000 0.493 106 L N 3.713 124.920 121.223 -0.026 0.000 2.325 106 L HA 0.134 4.476 4.340 0.003 0.000 0.284 106 L C 0.270 177.151 176.870 0.018 0.000 1.089 106 L CA 0.513 55.347 54.840 -0.010 0.000 0.836 106 L CB 0.582 42.620 42.059 -0.036 0.000 1.184 106 L HN 0.702 nan 8.230 nan 0.000 0.444 107 L N 3.146 124.386 121.223 0.028 0.000 2.307 107 L HA 0.308 4.650 4.340 0.003 0.000 0.211 107 L C 0.160 177.050 176.870 0.034 0.000 1.099 107 L CA 0.336 55.201 54.840 0.043 0.000 0.816 107 L CB -0.069 42.032 42.059 0.070 0.000 0.952 107 L HN 0.664 nan 8.230 nan 0.000 0.455 108 D N -1.803 118.608 120.400 0.018 0.000 2.755 108 D HA 0.259 4.901 4.640 0.003 0.000 0.277 108 D C -2.131 174.145 176.300 -0.039 0.000 1.261 108 D CA -0.355 53.588 54.000 -0.095 0.000 0.759 108 D CB 1.474 42.181 40.800 -0.154 0.000 1.279 108 D HN -0.019 nan 8.370 nan 0.000 0.420 109 W N 1.233 122.259 121.300 -0.457 0.000 3.363 109 W HA 0.641 5.303 4.660 0.004 0.000 0.306 109 W C -2.129 174.022 176.519 -0.614 0.000 1.253 109 W CA -1.020 56.099 57.345 -0.376 0.000 1.195 109 W CB -0.206 29.180 29.460 -0.123 0.000 1.366 109 W HN 0.256 nan 8.180 nan 0.000 0.551 110 F N 1.751 121.828 119.950 0.211 0.000 2.546 110 F HA 0.437 4.965 4.527 0.003 0.000 0.320 110 F C 0.284 176.236 175.800 0.252 0.000 1.076 110 F CA -1.118 56.917 58.000 0.059 0.000 0.928 110 F CB 2.230 41.230 39.000 -0.000 0.000 1.189 110 F HN 0.381 nan 8.300 nan 0.000 0.465 111 E N 2.396 122.763 120.200 0.279 0.000 2.191 111 E HA 0.550 4.902 4.350 0.003 0.000 0.278 111 E C -0.892 175.658 176.600 -0.083 0.000 0.972 111 E CA -0.605 55.746 56.400 -0.081 0.000 0.804 111 E CB 1.255 30.853 29.700 -0.171 0.000 1.110 111 E HN 0.646 nan 8.360 nan 0.000 0.394 112 R N 3.243 123.638 120.500 -0.176 0.000 2.875 112 R HA 0.310 4.652 4.340 0.003 0.000 0.251 112 R C -1.833 174.403 176.300 -0.107 0.000 1.123 112 R CA -1.930 54.120 56.100 -0.083 0.000 1.064 112 R CB 0.987 31.275 30.300 -0.020 0.000 1.205 112 R HN 0.405 nan 8.270 nan 0.000 0.503 113 P HA -0.090 nan 4.420 nan 0.000 0.216 113 P C -0.147 177.149 177.300 -0.007 0.000 1.153 113 P CA 1.311 64.396 63.100 -0.025 0.000 0.848 113 P CB 0.331 32.028 31.700 -0.006 0.000 0.787 114 D N -1.728 118.678 120.400 0.010 0.000 2.433 114 D HA 0.113 4.755 4.640 0.003 0.000 0.211 114 D C 0.538 176.883 176.300 0.076 0.000 1.114 114 D CA 0.460 54.489 54.000 0.048 0.000 0.837 114 D CB 0.585 41.414 40.800 0.050 0.000 0.984 114 D HN 0.238 nan 8.370 nan 0.000 0.505 115 S N -0.863 114.860 115.700 0.038 0.000 2.638 115 S HA 0.660 5.132 4.470 0.003 0.000 0.274 115 S C -1.055 173.532 174.600 -0.021 0.000 1.157 115 S CA -0.866 57.393 58.200 0.099 0.000 0.826 115 S CB 1.673 64.966 63.200 0.155 0.000 1.139 115 S HN -0.109 nan 8.310 nan 0.000 0.474 116 F N 0.297 120.309 119.950 0.104 0.000 2.508 116 F HA 0.701 5.229 4.527 0.002 0.000 0.325 116 F C -0.435 175.408 175.800 0.071 0.000 1.090 116 F CA -0.746 57.323 58.000 0.115 0.000 0.945 116 F CB 2.330 41.352 39.000 0.035 0.000 1.156 116 F HN 0.458 nan 8.300 nan 0.000 0.463 117 V N 4.643 124.722 119.914 0.276 0.000 2.448 117 V HA 0.443 4.565 4.120 0.003 0.000 0.295 117 V C -0.799 175.420 176.094 0.209 0.000 1.025 117 V CA -0.679 61.663 62.300 0.070 0.000 0.859 117 V CB 1.582 33.370 31.823 -0.058 0.000 0.988 117 V HN 0.406 nan 8.190 nan 0.000 0.431 118 L N 5.948 127.229 121.223 0.097 0.000 2.322 118 L HA 0.574 4.916 4.340 0.003 0.000 0.281 118 L C -0.319 176.567 176.870 0.027 0.000 1.014 118 L CA -0.268 54.632 54.840 0.099 0.000 0.815 118 L CB 1.677 43.762 42.059 0.044 0.000 1.247 118 L HN 0.363 nan 8.230 nan 0.000 0.421 119 I N 4.772 125.340 120.570 -0.004 0.000 2.336 119 I HA 0.468 4.640 4.170 0.003 0.000 0.292 119 I C -0.191 175.898 176.117 -0.046 0.000 0.991 119 I CA -0.425 60.807 61.300 -0.113 0.000 1.227 119 I CB 1.128 38.962 38.000 -0.277 0.000 1.366 119 I HN 0.413 nan 8.210 nan 0.000 0.466 120 L N 4.603 125.807 121.223 -0.033 0.000 2.371 120 L HA 0.428 4.770 4.340 0.003 0.000 0.262 120 L C 0.490 177.368 176.870 0.013 0.000 1.006 120 L CA -0.793 54.048 54.840 0.001 0.000 0.818 120 L CB 1.916 43.981 42.059 0.010 0.000 1.354 120 L HN 0.477 nan 8.230 nan 0.000 0.415 121 E N 1.653 121.869 120.200 0.026 0.000 2.534 121 E HA 0.011 4.363 4.350 0.003 0.000 0.264 121 E C -0.407 176.210 176.600 0.027 0.000 0.981 121 E CA 0.593 57.013 56.400 0.034 0.000 0.948 121 E CB 0.644 30.365 29.700 0.035 0.000 0.934 121 E HN 0.284 nan 8.360 nan 0.000 0.459 122 R N 4.083 124.603 120.500 0.032 0.000 2.502 122 R HA 0.319 4.661 4.340 0.003 0.000 0.298 122 R C -2.698 173.616 176.300 0.024 0.000 1.018 122 R CA -1.894 54.221 56.100 0.026 0.000 0.899 122 R CB 1.118 31.439 30.300 0.035 0.000 1.181 122 R HN 0.229 nan 8.270 nan 0.000 0.444 123 P HA 0.174 nan 4.420 nan 0.000 0.272 123 P C -1.335 175.975 177.300 0.016 0.000 1.230 123 P CA -0.166 62.939 63.100 0.009 0.000 0.788 123 P CB 0.918 32.614 31.700 -0.007 0.000 0.949 124 E N 0.889 121.099 120.200 0.017 0.000 2.539 124 E HA 0.287 4.639 4.350 0.003 0.000 0.332 124 E C -2.821 173.791 176.600 0.020 0.000 0.910 124 E CA -1.466 54.947 56.400 0.023 0.000 0.785 124 E CB 0.331 30.047 29.700 0.027 0.000 1.406 124 E HN 0.229 nan 8.360 nan 0.000 0.391 125 P HA 0.493 nan 4.420 nan 0.000 0.277 125 P C -0.974 176.343 177.300 0.029 0.000 1.240 125 P CA -0.648 62.471 63.100 0.031 0.000 0.798 125 P CB 1.510 33.233 31.700 0.039 0.000 0.979 126 V N 0.897 120.829 119.914 0.031 0.000 3.049 126 V HA 0.485 4.607 4.120 0.003 0.000 0.309 126 V C -1.146 174.972 176.094 0.039 0.000 1.148 126 V CA -0.490 61.822 62.300 0.020 0.000 0.990 126 V CB 2.326 34.153 31.823 0.006 0.000 1.039 126 V HN 0.776 nan 8.190 nan 0.000 0.430 127 Q N 1.906 121.726 119.800 0.034 0.000 2.377 127 Q HA 0.403 4.745 4.340 0.003 0.000 0.279 127 Q C -1.890 174.135 176.000 0.042 0.000 1.049 127 Q CA -0.762 55.084 55.803 0.072 0.000 0.825 127 Q CB 2.306 31.136 28.738 0.152 0.000 1.401 127 Q HN 0.967 nan 8.270 nan 0.000 0.404 128 D N 1.764 122.207 120.400 0.071 0.000 2.313 128 D HA 0.026 4.668 4.640 0.003 0.000 0.247 128 D C 0.732 177.100 176.300 0.113 0.000 1.094 128 D CA -0.500 53.533 54.000 0.055 0.000 0.925 128 D CB 0.983 41.814 40.800 0.052 0.000 1.188 128 D HN 0.523 nan 8.370 nan 0.000 0.430 129 L N 1.695 122.957 121.223 0.064 0.000 2.191 129 L HA 0.020 4.362 4.340 0.003 0.000 0.212 129 L C 1.740 178.747 176.870 0.228 0.000 1.103 129 L CA 1.311 56.218 54.840 0.112 0.000 0.769 129 L CB -0.819 41.254 42.059 0.023 0.000 0.908 129 L HN 0.587 nan 8.230 nan 0.000 0.438 130 F N 0.187 120.195 119.950 0.097 0.000 2.113 130 F HA -0.193 4.336 4.527 0.004 0.000 0.297 130 F C 2.060 177.932 175.800 0.119 0.000 1.103 130 F CA 1.871 59.934 58.000 0.106 0.000 1.248 130 F CB -0.196 38.845 39.000 0.067 0.000 0.999 130 F HN 0.162 nan 8.300 nan 0.000 0.475 131 D N -0.106 120.421 120.400 0.212 0.000 2.178 131 D HA -0.183 4.459 4.640 0.003 0.000 0.202 131 D C 2.005 178.338 176.300 0.055 0.000 0.974 131 D CA 1.091 55.144 54.000 0.089 0.000 0.841 131 D CB -0.674 40.231 40.800 0.175 0.000 0.953 131 D HN 0.379 nan 8.370 nan 0.000 0.478 132 F N 1.302 121.251 119.950 -0.002 0.000 2.146 132 F HA -0.087 4.442 4.527 0.003 0.000 0.298 132 F C 2.110 177.902 175.800 -0.013 0.000 1.096 132 F CA 1.098 59.112 58.000 0.024 0.000 1.275 132 F CB -0.125 38.927 39.000 0.086 0.000 1.008 132 F HN -0.160 nan 8.300 nan 0.000 0.480 133 I N -0.486 120.149 120.570 0.110 0.000 2.315 133 I HA -0.274 3.898 4.170 0.003 0.000 0.248 133 I C 2.187 178.192 176.117 -0.186 0.000 1.117 133 I CA 1.544 62.822 61.300 -0.036 0.000 1.404 133 I CB -0.795 37.215 38.000 0.016 0.000 1.071 133 I HN 0.129 nan 8.210 nan 0.000 0.419 134 T N 0.273 114.657 114.554 -0.284 0.000 2.720 134 T HA -0.201 4.151 4.350 0.003 0.000 0.268 134 T C 1.736 176.331 174.700 -0.175 0.000 1.037 134 T CA 1.479 63.419 62.100 -0.268 0.000 1.144 134 T CB -0.252 68.415 68.868 -0.335 0.000 0.864 134 T HN 0.426 nan 8.240 nan 0.000 0.444 135 E N 0.541 120.636 120.200 -0.176 0.000 2.107 135 E HA -0.016 4.336 4.350 0.003 0.000 0.191 135 E C 2.283 178.758 176.600 -0.209 0.000 0.982 135 E CA 0.710 57.011 56.400 -0.164 0.000 0.809 135 E CB 0.007 29.613 29.700 -0.156 0.000 0.756 135 E HN 0.372 nan 8.360 nan 0.000 0.459 136 R N 0.011 120.328 120.500 -0.304 0.000 2.362 136 R HA 0.174 4.516 4.340 0.003 0.000 0.227 136 R C 0.801 176.987 176.300 -0.191 0.000 0.905 136 R CA 0.289 56.211 56.100 -0.297 0.000 1.067 136 R CB 0.942 30.932 30.300 -0.515 0.000 1.078 136 R HN 0.121 nan 8.270 nan 0.000 0.516 137 G N 1.434 110.141 108.800 -0.155 0.000 2.697 137 G HA2 -0.313 3.649 3.960 0.003 0.000 0.240 137 G HA3 -0.313 3.649 3.960 0.003 0.000 0.240 137 G C -0.193 174.654 174.900 -0.090 0.000 1.346 137 G CA -0.484 44.552 45.100 -0.106 0.000 0.887 137 G HN 0.426 nan 8.290 nan 0.000 0.569 138 A N -0.539 122.237 122.820 -0.073 0.000 2.567 138 A HA 0.454 4.776 4.320 0.003 0.000 0.240 138 A C 0.978 178.525 177.584 -0.063 0.000 1.053 138 A CA 0.771 52.767 52.037 -0.068 0.000 0.755 138 A CB -0.275 18.677 19.000 -0.079 0.000 0.978 138 A HN 1.269 nan 8.150 nan 0.000 0.507 139 L N 2.507 123.702 121.223 -0.047 0.000 2.375 139 L HA 0.207 4.549 4.340 0.003 0.000 0.271 139 L C 0.777 177.604 176.870 -0.072 0.000 1.107 139 L CA -0.478 54.326 54.840 -0.060 0.000 0.806 139 L CB 0.585 42.616 42.059 -0.047 0.000 1.146 139 L HN 0.774 nan 8.230 nan 0.000 0.447 140 Q N 1.373 121.114 119.800 -0.097 0.000 2.349 140 Q HA -0.062 4.280 4.340 0.003 0.000 0.287 140 Q C 0.827 176.791 176.000 -0.060 0.000 1.044 140 Q CA 0.175 55.934 55.803 -0.074 0.000 0.918 140 Q CB 0.791 29.485 28.738 -0.073 0.000 1.242 140 Q HN 0.517 nan 8.270 nan 0.000 0.405 141 E N 1.986 122.208 120.200 0.037 0.000 2.097 141 E HA -0.324 4.028 4.350 0.003 0.000 0.196 141 E C 1.680 178.298 176.600 0.029 0.000 1.000 141 E CA 1.652 58.162 56.400 0.184 0.000 0.804 141 E CB 0.058 29.947 29.700 0.315 0.000 0.740 141 E HN 0.718 nan 8.360 nan 0.000 0.454 142 E N 0.798 120.959 120.200 -0.065 0.000 2.118 142 E HA -0.231 4.121 4.350 0.003 0.000 0.195 142 E C 2.145 178.619 176.600 -0.210 0.000 0.992 142 E CA 0.940 57.264 56.400 -0.126 0.000 0.804 142 E CB -0.018 29.673 29.700 -0.015 0.000 0.741 142 E HN 0.158 nan 8.360 nan 0.000 0.458 143 L N 0.696 121.689 121.223 -0.382 0.000 2.068 143 L HA 0.124 4.466 4.340 0.003 0.000 0.204 143 L C 2.352 178.914 176.870 -0.513 0.000 1.076 143 L CA 1.995 56.444 54.840 -0.652 0.000 0.753 143 L CB -0.790 40.656 42.059 -1.022 0.000 0.910 143 L HN 0.170 nan 8.230 nan 0.000 0.439 144 A N 0.085 122.761 122.820 -0.239 0.000 1.917 144 A HA -0.293 4.029 4.320 0.003 0.000 0.219 144 A C 2.566 180.280 177.584 0.216 0.000 1.182 144 A CA 2.056 54.112 52.037 0.033 0.000 0.633 144 A CB -0.776 18.326 19.000 0.170 0.000 0.819 144 A HN 0.555 nan 8.150 nan 0.000 0.448 145 R N -0.465 120.067 120.500 0.053 0.000 2.081 145 R HA -0.130 4.212 4.340 0.003 0.000 0.235 145 R C 2.457 178.796 176.300 0.066 0.000 1.131 145 R CA 1.907 57.925 56.100 -0.137 0.000 0.960 145 R CB -0.361 29.559 30.300 -0.632 0.000 0.856 145 R HN 0.519 nan 8.270 nan 0.000 0.436 146 S N -0.327 115.375 115.700 0.004 0.000 2.368 146 S HA -0.084 4.388 4.470 0.003 0.000 0.224 146 S C 1.846 176.656 174.600 0.350 0.000 1.029 146 S CA 0.921 59.180 58.200 0.097 0.000 0.988 146 S CB -0.335 62.885 63.200 0.033 0.000 0.838 146 S HN 0.472 nan 8.310 nan 0.000 0.462 147 F N 0.004 120.014 119.950 0.100 0.000 2.084 147 F HA -0.038 4.491 4.527 0.003 0.000 0.296 147 F C 2.204 178.114 175.800 0.184 0.000 1.111 147 F CA 1.098 59.158 58.000 0.100 0.000 1.224 147 F CB -0.415 38.627 39.000 0.071 0.000 0.991 147 F HN 0.286 nan 8.300 nan 0.000 0.471 148 F N 0.535 120.686 119.950 0.334 0.000 2.095 148 F HA -0.288 4.241 4.527 0.003 0.000 0.298 148 F C 2.377 178.317 175.800 0.233 0.000 1.104 148 F CA 1.443 59.596 58.000 0.256 0.000 1.232 148 F CB -0.859 38.333 39.000 0.320 0.000 0.987 148 F HN 0.120 nan 8.300 nan 0.000 0.475 149 W N 1.479 122.810 121.300 0.051 0.000 2.318 149 W HA -0.294 4.368 4.660 0.004 0.000 0.313 149 W C 2.147 178.586 176.519 -0.134 0.000 1.221 149 W CA 2.384 59.677 57.345 -0.088 0.000 1.266 149 W CB -0.693 28.757 29.460 -0.017 0.000 1.150 149 W HN 0.219 nan 8.180 nan 0.000 0.496 150 Q N -0.410 119.498 119.800 0.181 0.000 2.124 150 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 150 Q C 2.148 178.067 176.000 -0.134 0.000 0.977 150 Q CA 1.829 57.651 55.803 0.033 0.000 0.850 150 Q CB -0.493 28.278 28.738 0.055 0.000 0.901 150 Q HN 0.150 nan 8.270 nan 0.000 0.429 151 V N 1.018 120.837 119.914 -0.157 0.000 2.358 151 V HA -0.244 3.878 4.120 0.003 0.000 0.246 151 V C 2.184 178.051 176.094 -0.379 0.000 1.047 151 V CA 1.390 63.551 62.300 -0.232 0.000 1.035 151 V CB -0.427 31.298 31.823 -0.162 0.000 0.658 151 V HN 0.324 nan 8.190 nan 0.000 0.452 152 L N -0.353 120.547 121.223 -0.539 0.000 2.012 152 L HA -0.184 4.158 4.340 0.003 0.000 0.210 152 L C 2.764 179.259 176.870 -0.626 0.000 1.073 152 L CA 1.552 55.992 54.840 -0.667 0.000 0.748 152 L CB -0.656 40.949 42.059 -0.756 0.000 0.891 152 L HN 0.342 nan 8.230 nan 0.000 0.431 153 E N 0.065 119.939 120.200 -0.544 0.000 2.085 153 E HA -0.244 4.108 4.350 0.003 0.000 0.194 153 E C 2.278 178.720 176.600 -0.264 0.000 0.994 153 E CA 1.452 57.613 56.400 -0.399 0.000 0.801 153 E CB -0.252 29.269 29.700 -0.297 0.000 0.743 153 E HN 0.526 nan 8.360 nan 0.000 0.453 154 A N 1.089 123.770 122.820 -0.231 0.000 1.902 154 A HA -0.126 4.196 4.320 0.003 0.000 0.217 154 A C 2.623 180.146 177.584 -0.102 0.000 1.181 154 A CA 1.405 53.366 52.037 -0.127 0.000 0.623 154 A CB -0.611 18.313 19.000 -0.127 0.000 0.818 154 A HN 0.132 nan 8.150 nan 0.000 0.443 155 V N -0.117 119.634 119.914 -0.270 0.000 2.358 155 V HA -0.234 3.888 4.120 0.003 0.000 0.246 155 V C 2.589 178.397 176.094 -0.476 0.000 1.047 155 V CA 2.069 64.162 62.300 -0.345 0.000 1.035 155 V CB -0.819 30.697 31.823 -0.513 0.000 0.658 155 V HN 0.509 nan 8.190 nan 0.000 0.452 156 R N -0.608 119.520 120.500 -0.620 0.000 2.091 156 R HA -0.236 4.106 4.340 0.003 0.000 0.238 156 R C 2.342 178.574 176.300 -0.113 0.000 1.136 156 R CA 2.064 57.892 56.100 -0.453 0.000 0.959 156 R CB -0.542 29.502 30.300 -0.427 0.000 0.856 156 R HN 0.664 nan 8.270 nan 0.000 0.437 157 H N -0.003 118.981 119.070 -0.144 0.000 2.321 157 H HA -0.119 4.439 4.556 0.003 0.000 0.300 157 H C 1.999 177.344 175.328 0.029 0.000 1.087 157 H CA 1.963 57.984 56.048 -0.045 0.000 1.319 157 H CB -0.272 29.466 29.762 -0.041 0.000 1.379 157 H HN 0.166 nan 8.280 nan 0.000 0.501 158 C N 0.242 119.592 119.300 0.083 0.000 2.413 158 C HA -0.153 4.309 4.460 0.003 0.000 0.277 158 C C 2.593 177.677 174.990 0.156 0.000 1.228 158 C CA 1.295 60.395 59.018 0.136 0.000 1.731 158 C CB -1.146 26.793 27.740 0.332 0.000 2.042 158 C HN 0.721 nan 8.230 nan 0.000 0.468 159 H N 0.609 119.686 119.070 0.012 0.000 2.387 159 H HA -0.110 4.448 4.556 0.004 0.000 0.299 159 H C 1.873 177.210 175.328 0.014 0.000 1.090 159 H CA 1.233 57.319 56.048 0.062 0.000 1.332 159 H CB -0.196 29.664 29.762 0.163 0.000 1.386 159 H HN 0.552 nan 8.280 nan 0.000 0.516 160 N N 0.673 119.427 118.700 0.091 0.000 2.223 160 N HA -0.111 4.631 4.740 0.003 0.000 0.185 160 N C 1.558 177.035 175.510 -0.055 0.000 1.016 160 N CA 0.811 53.866 53.050 0.008 0.000 0.863 160 N CB -0.399 38.069 38.487 -0.031 0.000 0.983 160 N HN 0.307 nan 8.380 nan 0.000 0.429 161 C N -0.097 119.132 119.300 -0.119 0.000 2.613 161 C HA 0.346 4.808 4.460 0.003 0.000 0.273 161 C C 1.606 176.556 174.990 -0.067 0.000 1.304 161 C CA -0.026 58.913 59.018 -0.132 0.000 1.702 161 C CB -1.067 26.535 27.740 -0.229 0.000 1.792 161 C HN 0.609 nan 8.230 nan 0.000 0.588 162 G N 0.726 109.509 108.800 -0.028 0.000 2.143 162 G HA2 -0.197 3.765 3.960 0.003 0.000 0.248 162 G HA3 -0.197 3.765 3.960 0.003 0.000 0.248 162 G C -0.088 174.802 174.900 -0.017 0.000 0.991 162 G CA 0.375 45.464 45.100 -0.019 0.000 0.689 162 G HN 0.428 nan 8.290 nan 0.000 0.522 163 V N 0.421 120.334 119.914 -0.002 0.000 2.459 163 V HA 0.759 4.881 4.120 0.003 0.000 0.295 163 V C 0.050 176.175 176.094 0.051 0.000 1.029 163 V CA -0.921 61.405 62.300 0.043 0.000 0.874 163 V CB 1.858 33.731 31.823 0.083 0.000 0.985 163 V HN 0.432 nan 8.190 nan 0.000 0.438 164 L N 3.649 124.893 121.223 0.035 0.000 2.319 164 L HA 0.494 4.836 4.340 0.003 0.000 0.281 164 L C 1.060 177.982 176.870 0.088 0.000 1.005 164 L CA 0.075 54.917 54.840 0.003 0.000 0.828 164 L CB 1.143 43.148 42.059 -0.089 0.000 1.227 164 L HN 0.742 nan 8.230 nan 0.000 0.415 165 H N 4.816 123.911 119.070 0.042 0.000 2.307 165 H HA 0.023 4.581 4.556 0.004 0.000 0.303 165 H C 0.541 175.784 175.328 -0.142 0.000 1.073 165 H CA 1.922 57.895 56.048 -0.126 0.000 1.338 165 H CB 0.522 30.119 29.762 -0.275 0.000 1.389 165 H HN 0.751 nan 8.280 nan 0.000 0.503 166 R N -0.409 120.152 120.500 0.103 0.000 3.954 166 R HA -0.167 4.175 4.340 0.003 0.000 0.422 166 R C -0.588 175.749 176.300 0.061 0.000 1.091 166 R CA 1.075 57.206 56.100 0.051 0.000 1.168 166 R CB -1.617 28.648 30.300 -0.058 0.000 1.752 166 R HN 0.336 nan 8.270 nan 0.000 0.547 167 D N 0.360 120.871 120.400 0.186 0.000 2.992 167 D HA 0.279 4.921 4.640 0.003 0.000 0.372 167 D C -0.389 175.910 176.300 -0.001 0.000 1.374 167 D CA -0.264 53.778 54.000 0.069 0.000 0.769 167 D CB 0.269 41.033 40.800 -0.059 0.000 1.215 167 D HN 0.148 nan 8.370 nan 0.000 0.473 168 I N 1.991 122.519 120.570 -0.069 0.000 2.533 168 I HA 0.174 4.346 4.170 0.003 0.000 0.284 168 I C 0.460 176.368 176.117 -0.348 0.000 1.109 168 I CA 0.474 61.617 61.300 -0.261 0.000 1.412 168 I CB 0.347 38.266 38.000 -0.134 0.000 1.396 168 I HN 0.049 nan 8.210 nan 0.000 0.543 169 K N 2.861 122.999 120.400 -0.436 0.000 2.642 169 K HA 0.234 4.556 4.320 0.003 0.000 0.290 169 K C -0.360 176.094 176.600 -0.243 0.000 1.006 169 K CA -0.842 55.022 56.287 -0.704 0.000 0.869 169 K CB 0.727 32.413 32.500 -1.357 0.000 1.499 169 K HN 0.354 nan 8.250 nan 0.000 0.403 170 D N 0.879 121.275 120.400 -0.008 0.000 2.190 170 D HA -0.234 4.408 4.640 0.003 0.000 0.200 170 D C 0.819 177.166 176.300 0.079 0.000 0.992 170 D CA 1.706 55.775 54.000 0.116 0.000 0.854 170 D CB -0.206 40.758 40.800 0.273 0.000 0.936 170 D HN 0.697 nan 8.370 nan 0.000 0.462 171 E N -0.289 119.926 120.200 0.025 0.000 2.347 171 E HA -0.042 4.310 4.350 0.003 0.000 0.196 171 E C 0.623 177.159 176.600 -0.107 0.000 1.008 171 E CA 0.482 56.864 56.400 -0.030 0.000 0.852 171 E CB -0.226 29.384 29.700 -0.151 0.000 0.783 171 E HN 0.263 nan 8.360 nan 0.000 0.505 172 N N 0.672 119.281 118.700 -0.151 0.000 2.327 172 N HA 0.211 4.953 4.740 0.003 0.000 0.231 172 N C -0.655 174.748 175.510 -0.179 0.000 1.130 172 N CA 0.261 53.204 53.050 -0.177 0.000 0.845 172 N CB 0.597 38.971 38.487 -0.187 0.000 1.073 172 N HN 0.106 nan 8.380 nan 0.000 0.496 173 I N 1.006 121.494 120.570 -0.135 0.000 2.478 173 I HA 0.287 4.459 4.170 0.003 0.000 0.287 173 I C -0.616 175.424 176.117 -0.129 0.000 1.042 173 I CA -0.512 60.701 61.300 -0.145 0.000 1.067 173 I CB 2.164 40.075 38.000 -0.149 0.000 1.233 173 I HN -0.284 nan 8.210 nan 0.000 0.431 174 L N 6.675 127.816 121.223 -0.136 0.000 2.322 174 L HA 0.592 4.934 4.340 0.003 0.000 0.279 174 L C -0.490 176.268 176.870 -0.188 0.000 1.036 174 L CA -0.789 53.977 54.840 -0.124 0.000 0.807 174 L CB 1.720 43.727 42.059 -0.087 0.000 1.226 174 L HN 0.448 nan 8.230 nan 0.000 0.433 175 I N 1.801 122.252 120.570 -0.199 0.000 2.339 175 I HA 0.148 4.320 4.170 0.003 0.000 0.290 175 I C -0.169 175.869 176.117 -0.132 0.000 0.994 175 I CA -0.462 60.682 61.300 -0.260 0.000 1.191 175 I CB 1.515 39.282 38.000 -0.388 0.000 1.343 175 I HN 0.490 nan 8.210 nan 0.000 0.458 176 D N 6.991 127.326 120.400 -0.108 0.000 2.344 176 D HA 0.137 4.779 4.640 0.003 0.000 0.253 176 D C 0.838 177.130 176.300 -0.013 0.000 1.255 176 D CA 0.069 54.043 54.000 -0.044 0.000 0.894 176 D CB 1.024 41.802 40.800 -0.036 0.000 1.067 176 D HN 0.460 nan 8.370 nan 0.000 0.492 177 L N 3.480 124.718 121.223 0.025 0.000 2.141 177 L HA -0.118 4.224 4.340 0.003 0.000 0.209 177 L C 1.924 178.886 176.870 0.153 0.000 1.094 177 L CA 0.482 55.372 54.840 0.084 0.000 0.763 177 L CB -0.270 41.857 42.059 0.113 0.000 0.908 177 L HN 0.314 nan 8.230 nan 0.000 0.437 178 N N 0.425 119.195 118.700 0.117 0.000 2.135 178 N HA -0.093 4.649 4.740 0.003 0.000 0.186 178 N C 1.878 177.505 175.510 0.195 0.000 1.027 178 N CA 1.208 54.346 53.050 0.148 0.000 0.849 178 N CB -0.081 38.430 38.487 0.040 0.000 1.002 178 N HN 0.269 nan 8.380 nan 0.000 0.425 179 R N -0.532 120.022 120.500 0.091 0.000 2.246 179 R HA 0.168 4.510 4.340 0.003 0.000 0.199 179 R C 0.762 177.087 176.300 0.040 0.000 0.984 179 R CA 0.531 56.664 56.100 0.056 0.000 1.015 179 R CB 0.234 30.540 30.300 0.010 0.000 0.930 179 R HN 0.227 nan 8.270 nan 0.000 0.475 180 G N 1.723 110.547 108.800 0.041 0.000 2.160 180 G HA2 -0.305 3.657 3.960 0.003 0.000 0.251 180 G HA3 -0.305 3.657 3.960 0.003 0.000 0.251 180 G C -0.337 174.560 174.900 -0.006 0.000 1.008 180 G CA 0.108 45.230 45.100 0.036 0.000 0.724 180 G HN 0.373 nan 8.290 nan 0.000 0.514 181 E N -0.681 119.486 120.200 -0.054 0.000 2.151 181 E HA 0.585 4.937 4.350 0.003 0.000 0.275 181 E C -0.210 176.294 176.600 -0.160 0.000 0.936 181 E CA -0.904 55.447 56.400 -0.082 0.000 0.777 181 E CB 1.119 30.785 29.700 -0.057 0.000 1.108 181 E HN 0.108 nan 8.360 nan 0.000 0.401 182 L N 4.054 125.160 121.223 -0.196 0.000 2.312 182 L HA 0.338 4.680 4.340 0.003 0.000 0.281 182 L C -0.402 176.374 176.870 -0.156 0.000 1.070 182 L CA -0.187 54.504 54.840 -0.249 0.000 0.805 182 L CB 0.742 42.604 42.059 -0.330 0.000 1.174 182 L HN 0.293 nan 8.230 nan 0.000 0.434 183 K N 4.380 124.697 120.400 -0.138 0.000 2.378 183 K HA 0.511 4.833 4.320 0.003 0.000 0.252 183 K C -0.960 175.589 176.600 -0.085 0.000 0.931 183 K CA -0.623 55.614 56.287 -0.084 0.000 0.794 183 K CB 2.174 34.645 32.500 -0.049 0.000 1.181 183 K HN 0.411 nan 8.250 nan 0.000 0.425 184 L N 3.783 124.973 121.223 -0.055 0.000 2.371 184 L HA 0.453 4.795 4.340 0.003 0.000 0.272 184 L C 0.556 177.436 176.870 0.017 0.000 1.124 184 L CA -0.454 54.332 54.840 -0.089 0.000 0.816 184 L CB 0.414 42.405 42.059 -0.113 0.000 1.129 184 L HN 0.582 nan 8.230 nan 0.000 0.448 185 I N -1.375 119.167 120.570 -0.046 0.000 3.145 185 I HA 0.591 4.763 4.170 0.003 0.000 0.313 185 I C -1.017 175.104 176.117 0.007 0.000 1.122 185 I CA -0.898 60.415 61.300 0.021 0.000 0.987 185 I CB 2.020 39.981 38.000 -0.066 0.000 1.236 185 I HN 0.493 nan 8.210 nan 0.000 0.453 186 D N 1.917 122.322 120.400 0.008 0.000 3.830 186 D HA -0.198 4.444 4.640 0.003 0.000 0.247 186 D C -0.721 175.417 176.300 -0.271 0.000 1.073 186 D CA 0.645 54.593 54.000 -0.087 0.000 1.116 186 D CB -0.858 39.841 40.800 -0.168 0.000 0.909 186 D HN 0.607 nan 8.370 nan 0.000 0.418 187 F N 0.190 120.003 119.950 -0.228 0.000 2.664 187 F HA 0.309 4.838 4.527 0.003 0.000 0.301 187 F C 2.309 177.928 175.800 -0.302 0.000 1.126 187 F CA 0.279 58.063 58.000 -0.359 0.000 1.373 187 F CB 0.620 39.482 39.000 -0.229 0.000 1.042 187 F HN 0.384 nan 8.300 nan 0.000 0.535 188 G N -0.951 107.769 108.800 -0.133 0.000 2.598 188 G HA2 -0.124 3.838 3.960 0.003 0.000 0.215 188 G HA3 -0.124 3.838 3.960 0.003 0.000 0.215 188 G C 1.433 176.224 174.900 -0.182 0.000 1.131 188 G CA 0.497 45.517 45.100 -0.133 0.000 0.785 188 G HN 0.300 nan 8.290 nan 0.000 0.539 189 S N -0.145 115.406 115.700 -0.249 0.000 2.539 189 S HA 0.333 4.805 4.470 0.003 0.000 0.221 189 S C 1.343 175.797 174.600 -0.243 0.000 0.987 189 S CA -0.124 57.913 58.200 -0.273 0.000 0.929 189 S CB 0.720 63.707 63.200 -0.355 0.000 0.832 189 S HN 0.493 nan 8.310 nan 0.000 0.492 190 G N 1.210 109.878 108.800 -0.219 0.000 2.599 190 G HA2 0.643 4.605 3.960 0.003 0.000 0.264 190 G HA3 0.643 4.605 3.960 0.003 0.000 0.264 190 G C -0.419 174.439 174.900 -0.069 0.000 1.200 190 G CA -0.031 44.983 45.100 -0.144 0.000 0.896 190 G HN 0.455 nan 8.290 nan 0.000 0.536 191 A N -0.400 122.407 122.820 -0.023 0.000 2.527 191 A HA 0.687 5.009 4.320 0.003 0.000 0.293 191 A C -0.183 177.437 177.584 0.060 0.000 1.117 191 A CA -0.803 51.258 52.037 0.040 0.000 0.723 191 A CB 0.924 20.008 19.000 0.139 0.000 1.313 191 A HN 0.721 nan 8.150 nan 0.000 0.411 192 L N 1.000 122.261 121.223 0.063 0.000 2.559 192 L HA 0.014 4.356 4.340 0.003 0.000 0.282 192 L C 0.157 177.094 176.870 0.111 0.000 1.232 192 L CA -0.113 54.758 54.840 0.052 0.000 0.885 192 L CB 0.101 42.174 42.059 0.024 0.000 1.131 192 L HN 0.695 nan 8.230 nan 0.000 0.498 193 L N 5.680 126.938 121.223 0.059 0.000 2.397 193 L HA 0.313 4.655 4.340 0.003 0.000 0.271 193 L C -0.049 176.856 176.870 0.058 0.000 1.148 193 L CA 0.384 55.266 54.840 0.071 0.000 0.825 193 L CB 0.435 42.467 42.059 -0.046 0.000 1.117 193 L HN 0.659 nan 8.230 nan 0.000 0.456 194 K N 1.776 122.218 120.400 0.070 0.000 2.556 194 K HA 0.407 4.729 4.320 0.003 0.000 0.274 194 K C -0.859 175.734 176.600 -0.012 0.000 0.966 194 K CA -0.838 55.428 56.287 -0.035 0.000 0.865 194 K CB 1.197 33.597 32.500 -0.166 0.000 1.444 194 K HN 0.345 nan 8.250 nan 0.000 0.433 195 D N 1.099 121.492 120.400 -0.012 0.000 2.354 195 D HA -0.017 4.625 4.640 0.003 0.000 0.209 195 D C 0.354 176.699 176.300 0.074 0.000 1.015 195 D CA 0.770 54.798 54.000 0.047 0.000 0.867 195 D CB 0.383 41.202 40.800 0.033 0.000 0.933 195 D HN 0.721 nan 8.370 nan 0.000 0.520 196 T N -1.600 112.917 114.554 -0.062 0.000 2.810 196 T HA 0.329 4.681 4.350 0.003 0.000 0.277 196 T C 0.618 175.105 174.700 -0.355 0.000 0.973 196 T CA -0.804 61.232 62.100 -0.106 0.000 0.949 196 T CB 1.788 70.559 68.868 -0.161 0.000 1.075 196 T HN -0.185 nan 8.240 nan 0.000 0.537 197 V N 0.624 120.282 119.914 -0.426 0.000 2.881 197 V HA 0.333 4.455 4.120 0.003 0.000 0.303 197 V C -1.214 174.513 176.094 -0.613 0.000 1.070 197 V CA -0.615 61.263 62.300 -0.704 0.000 1.074 197 V CB 0.083 31.638 31.823 -0.447 0.000 1.012 197 V HN 0.766 nan 8.190 nan 0.000 0.482 198 Y N 3.065 122.997 120.300 -0.614 0.000 2.341 198 Y HA 0.422 4.973 4.550 0.002 0.000 0.337 198 Y C 1.173 176.854 175.900 -0.365 0.000 1.014 198 Y CA -0.069 57.697 58.100 -0.557 0.000 1.111 198 Y CB 2.024 39.884 38.460 -0.999 0.000 1.194 198 Y HN 0.725 nan 8.280 nan 0.000 0.462 199 T N -2.744 111.848 114.554 0.063 0.000 3.132 199 T HA 0.144 4.496 4.350 0.003 0.000 0.274 199 T C -0.501 174.428 174.700 0.382 0.000 1.011 199 T CA -0.444 61.801 62.100 0.242 0.000 0.899 199 T CB -0.239 68.715 68.868 0.143 0.000 1.089 199 T HN 0.630 nan 8.240 nan 0.000 0.543 200 D N 0.515 121.107 120.400 0.320 0.000 2.619 200 D HA 0.581 5.223 4.640 0.003 0.000 0.241 200 D C -1.239 175.190 176.300 0.215 0.000 1.087 200 D CA -0.792 53.375 54.000 0.278 0.000 0.851 200 D CB 2.519 43.418 40.800 0.164 0.000 1.474 200 D HN 0.191 nan 8.370 nan 0.000 0.478 201 F N 1.148 120.968 119.950 -0.216 0.000 2.672 201 F HA 0.272 4.801 4.527 0.003 0.000 0.311 201 F C -2.031 173.560 175.800 -0.347 0.000 1.113 201 F CA -0.692 57.005 58.000 -0.505 0.000 0.996 201 F CB 2.114 40.265 39.000 -1.414 0.000 1.286 201 F HN 0.342 nan 8.300 nan 0.000 0.441 202 D N 3.145 122.937 120.400 -1.013 0.000 3.404 202 D HA 0.254 4.896 4.640 0.003 0.000 0.329 202 D C 0.070 175.791 176.300 -0.965 0.000 1.421 202 D CA 0.085 53.583 54.000 -0.836 0.000 0.742 202 D CB 0.005 40.616 40.800 -0.316 0.000 1.290 202 D HN 0.799 nan 8.370 nan 0.000 0.600 203 G N -0.021 107.720 108.800 -1.765 0.000 2.666 203 G HA2 0.406 4.368 3.960 0.003 0.000 0.207 203 G HA3 0.406 4.368 3.960 0.003 0.000 0.207 203 G C -0.141 174.494 174.900 -0.442 0.000 1.481 203 G CA -0.287 44.277 45.100 -0.895 0.000 1.071 203 G HN 0.133 nan 8.290 nan 0.000 0.572 204 T N 0.426 114.956 114.554 -0.040 0.000 2.743 204 T HA 0.261 4.613 4.350 0.003 0.000 0.293 204 T C 1.415 176.324 174.700 0.348 0.000 0.945 204 T CA -0.356 61.824 62.100 0.133 0.000 1.030 204 T CB 1.848 70.784 68.868 0.114 0.000 0.912 204 T HN 0.462 nan 8.240 nan 0.000 0.483 205 R N 2.340 123.029 120.500 0.315 0.000 2.091 205 R HA -0.118 4.224 4.340 0.003 0.000 0.238 205 R C 2.216 178.698 176.300 0.303 0.000 1.136 205 R CA 1.729 58.046 56.100 0.363 0.000 0.959 205 R CB -0.447 30.029 30.300 0.293 0.000 0.856 205 R HN 0.654 nan 8.270 nan 0.000 0.437 206 V N -2.539 117.545 119.914 0.283 0.000 3.141 206 V HA -0.109 4.013 4.120 0.003 0.000 0.265 206 V C 0.995 177.225 176.094 0.226 0.000 1.126 206 V CA 1.232 63.667 62.300 0.225 0.000 1.141 206 V CB -0.634 31.273 31.823 0.140 0.000 0.743 206 V HN 0.222 nan 8.190 nan 0.000 0.492 207 Y N 1.567 122.010 120.300 0.238 0.000 2.458 207 Y HA 0.410 4.962 4.550 0.003 0.000 0.256 207 Y C 1.624 177.714 175.900 0.316 0.000 1.159 207 Y CA 0.084 58.353 58.100 0.281 0.000 1.261 207 Y CB 0.176 38.754 38.460 0.197 0.000 1.119 207 Y HN 0.429 nan 8.280 nan 0.000 0.524 208 S N 1.605 117.472 115.700 0.278 0.000 2.610 208 S HA 0.531 5.003 4.470 0.003 0.000 0.273 208 S C -2.768 171.637 174.600 -0.325 0.000 1.274 208 S CA -1.478 56.633 58.200 -0.149 0.000 1.023 208 S CB 1.908 64.885 63.200 -0.371 0.000 0.962 208 S HN -0.067 nan 8.310 nan 0.000 0.523 209 P HA 0.396 nan 4.420 nan 0.000 0.283 209 P C -2.234 174.614 177.300 -0.754 0.000 1.271 209 P CA -2.118 60.245 63.100 -1.229 0.000 0.841 209 P CB 0.839 32.048 31.700 -0.818 0.000 1.122 210 P HA -0.175 nan 4.420 nan 0.000 0.219 210 P C 1.218 178.327 177.300 -0.318 0.000 1.146 210 P CA 1.641 64.428 63.100 -0.521 0.000 0.808 210 P CB -0.099 31.308 31.700 -0.489 0.000 0.779 211 E N -0.720 119.368 120.200 -0.186 0.000 2.274 211 E HA -0.172 4.180 4.350 0.003 0.000 0.194 211 E C 2.086 178.747 176.600 0.102 0.000 0.996 211 E CA 0.572 57.004 56.400 0.054 0.000 0.840 211 E CB -1.390 28.442 29.700 0.220 0.000 0.772 211 E HN 0.460 nan 8.360 nan 0.000 0.491 212 W N 1.695 122.895 121.300 -0.166 0.000 2.409 212 W HA -0.117 4.544 4.660 0.002 0.000 0.299 212 W C 1.552 178.006 176.519 -0.110 0.000 1.203 212 W CA 0.604 57.875 57.345 -0.124 0.000 1.298 212 W CB 0.107 29.304 29.460 -0.439 0.000 1.127 212 W HN -0.065 nan 8.180 nan 0.000 0.528 213 I N 1.334 121.697 120.570 -0.344 0.000 2.252 213 I HA -0.228 3.944 4.170 0.003 0.000 0.245 213 I C 2.387 178.161 176.117 -0.572 0.000 1.102 213 I CA 1.552 62.592 61.300 -0.434 0.000 1.385 213 I CB -1.313 36.518 38.000 -0.282 0.000 1.064 213 I HN 0.069 nan 8.210 nan 0.000 0.414 214 R N -0.734 119.390 120.500 -0.627 0.000 2.140 214 R HA -0.017 4.325 4.340 0.003 0.000 0.213 214 R C 1.163 176.879 176.300 -0.974 0.000 1.059 214 R CA 0.903 56.480 56.100 -0.872 0.000 1.000 214 R CB 0.030 29.644 30.300 -1.144 0.000 0.910 214 R HN 0.376 nan 8.270 nan 0.000 0.455 215 Y N -1.756 118.362 120.300 -0.304 0.000 2.626 215 Y HA 0.271 4.822 4.550 0.003 0.000 0.248 215 Y C -0.316 175.470 175.900 -0.190 0.000 1.147 215 Y CA -0.700 57.260 58.100 -0.234 0.000 1.219 215 Y CB 0.486 38.895 38.460 -0.084 0.000 1.279 215 Y HN -0.000 nan 8.280 nan 0.000 0.541 216 H N 0.914 119.826 119.070 -0.264 0.000 2.655 216 H HA -0.164 4.394 4.556 0.003 0.000 0.313 216 H C -0.433 175.038 175.328 0.239 0.000 1.141 216 H CA 0.387 56.203 56.048 -0.386 0.000 1.138 216 H CB -1.374 28.152 29.762 -0.392 0.000 1.446 216 H HN 0.508 nan 8.280 nan 0.000 0.415 217 R N -0.012 120.784 120.500 0.492 0.000 2.584 217 R HA 0.533 4.875 4.340 0.003 0.000 0.276 217 R C -0.938 175.639 176.300 0.461 0.000 1.046 217 R CA -0.883 55.445 56.100 0.380 0.000 0.906 217 R CB 2.552 32.975 30.300 0.205 0.000 1.215 217 R HN 0.181 nan 8.270 nan 0.000 0.449 218 Y N -1.745 118.665 120.300 0.183 0.000 2.677 218 Y HA 0.531 5.083 4.550 0.002 0.000 0.334 218 Y C -1.461 174.481 175.900 0.069 0.000 1.196 218 Y CA -1.317 56.877 58.100 0.157 0.000 1.059 218 Y CB 0.984 39.504 38.460 0.099 0.000 1.315 218 Y HN 0.513 nan 8.280 nan 0.000 0.455 219 H N -0.033 119.192 119.070 0.259 0.000 2.573 219 H HA 0.547 5.105 4.556 0.004 0.000 0.351 219 H C 0.880 176.397 175.328 0.315 0.000 1.163 219 H CA -0.134 56.050 56.048 0.228 0.000 1.205 219 H CB 2.168 32.008 29.762 0.131 0.000 1.605 219 H HN 1.016 nan 8.280 nan 0.000 0.525 220 G N 0.916 109.970 108.800 0.424 0.000 2.459 220 G HA2 -0.248 3.714 3.960 0.003 0.000 0.217 220 G HA3 -0.248 3.714 3.960 0.003 0.000 0.217 220 G C 1.436 176.496 174.900 0.266 0.000 1.183 220 G CA 0.609 45.883 45.100 0.291 0.000 0.776 220 G HN 0.505 nan 8.290 nan 0.000 0.552 221 R N 0.599 121.242 120.500 0.240 0.000 2.073 221 R HA -0.008 4.334 4.340 0.003 0.000 0.229 221 R C 3.152 179.504 176.300 0.086 0.000 1.120 221 R CA 1.511 57.716 56.100 0.174 0.000 0.967 221 R CB -0.303 29.993 30.300 -0.006 0.000 0.862 221 R HN 0.517 nan 8.270 nan 0.000 0.436 222 S N 0.604 116.374 115.700 0.117 0.000 2.383 222 S HA -0.066 4.406 4.470 0.003 0.000 0.227 222 S C 2.211 176.924 174.600 0.187 0.000 1.026 222 S CA 0.916 59.185 58.200 0.115 0.000 0.981 222 S CB -0.150 63.127 63.200 0.127 0.000 0.818 222 S HN 0.341 nan 8.310 nan 0.000 0.472 223 A N 1.971 124.922 122.820 0.218 0.000 1.930 223 A HA 0.404 4.726 4.320 0.003 0.000 0.217 223 A C 2.510 180.219 177.584 0.209 0.000 1.175 223 A CA 1.493 53.629 52.037 0.165 0.000 0.627 223 A CB -1.372 17.671 19.000 0.072 0.000 0.815 223 A HN 0.824 nan 8.150 nan 0.000 0.443 224 A N -0.474 122.486 122.820 0.233 0.000 1.877 224 A HA -0.006 4.316 4.320 0.003 0.000 0.216 224 A C 2.202 179.949 177.584 0.271 0.000 1.186 224 A CA 1.740 53.941 52.037 0.274 0.000 0.620 224 A CB -0.948 18.291 19.000 0.399 0.000 0.822 224 A HN 0.370 nan 8.150 nan 0.000 0.443 225 V N -0.928 119.119 119.914 0.222 0.000 2.407 225 V HA -0.267 3.855 4.120 0.003 0.000 0.248 225 V C 2.245 178.464 176.094 0.208 0.000 1.055 225 V CA 1.795 64.201 62.300 0.177 0.000 1.049 225 V CB -0.909 30.931 31.823 0.028 0.000 0.662 225 V HN 0.849 nan 8.190 nan 0.000 0.455 226 W N 1.699 123.047 121.300 0.080 0.000 2.333 226 W HA -0.282 4.380 4.660 0.004 0.000 0.316 226 W C 2.764 179.352 176.519 0.116 0.000 1.215 226 W CA 2.751 60.147 57.345 0.085 0.000 1.278 226 W CB -0.621 28.878 29.460 0.066 0.000 1.154 226 W HN 0.518 nan 8.180 nan 0.000 0.486 227 S N 0.908 116.850 115.700 0.403 0.000 2.383 227 S HA -0.260 4.212 4.470 0.003 0.000 0.229 227 S C 2.087 176.853 174.600 0.276 0.000 1.030 227 S CA 1.696 60.124 58.200 0.380 0.000 1.002 227 S CB -1.172 62.251 63.200 0.370 0.000 0.829 227 S HN 0.368 nan 8.310 nan 0.000 0.467 228 L N 1.564 122.931 121.223 0.240 0.000 2.093 228 L HA 0.033 4.375 4.340 0.003 0.000 0.208 228 L C 3.023 180.022 176.870 0.214 0.000 1.085 228 L CA 1.093 56.123 54.840 0.316 0.000 0.755 228 L CB -1.254 41.013 42.059 0.346 0.000 0.904 228 L HN 0.524 nan 8.230 nan 0.000 0.435 229 G N 0.502 109.309 108.800 0.011 0.000 2.446 229 G HA2 -0.232 3.730 3.960 0.003 0.000 0.217 229 G HA3 -0.232 3.730 3.960 0.003 0.000 0.217 229 G C 1.510 176.247 174.900 -0.273 0.000 1.168 229 G CA 0.547 45.532 45.100 -0.191 0.000 0.771 229 G HN 0.150 nan 8.290 nan 0.000 0.551 230 I N 0.596 120.964 120.570 -0.338 0.000 2.179 230 I HA -0.102 4.070 4.170 0.003 0.000 0.242 230 I C 2.659 178.681 176.117 -0.158 0.000 1.088 230 I CA 0.812 61.874 61.300 -0.396 0.000 1.357 230 I CB -1.174 36.510 38.000 -0.526 0.000 1.051 230 I HN 0.166 nan 8.210 nan 0.000 0.409 231 L N 0.729 122.009 121.223 0.097 0.000 2.046 231 L HA -0.188 4.154 4.340 0.003 0.000 0.208 231 L C 2.315 179.231 176.870 0.077 0.000 1.077 231 L CA 1.629 56.611 54.840 0.236 0.000 0.747 231 L CB -0.853 41.414 42.059 0.347 0.000 0.896 231 L HN 0.139 nan 8.230 nan 0.000 0.432 232 L N -1.428 119.729 121.223 -0.110 0.000 2.046 232 L HA -0.223 4.119 4.340 0.003 0.000 0.208 232 L C 2.367 179.117 176.870 -0.199 0.000 1.077 232 L CA 1.879 56.506 54.840 -0.354 0.000 0.747 232 L CB -1.091 40.480 42.059 -0.814 0.000 0.896 232 L HN 0.484 nan 8.230 nan 0.000 0.432 233 Y N 0.348 120.477 120.300 -0.285 0.000 2.145 233 Y HA -0.261 4.291 4.550 0.004 0.000 0.286 233 Y C 2.422 178.200 175.900 -0.203 0.000 1.145 233 Y CA 2.036 59.967 58.100 -0.283 0.000 1.148 233 Y CB -0.527 37.673 38.460 -0.434 0.000 0.981 233 Y HN 0.472 nan 8.280 nan 0.000 0.507 234 D N -0.294 120.167 120.400 0.102 0.000 2.116 234 D HA -0.268 4.374 4.640 0.003 0.000 0.193 234 D C 2.120 178.441 176.300 0.035 0.000 0.998 234 D CA 2.243 56.299 54.000 0.092 0.000 0.836 234 D CB -0.244 40.635 40.800 0.133 0.000 0.951 234 D HN 0.450 nan 8.370 nan 0.000 0.449 235 M N -0.415 119.205 119.600 0.033 0.000 2.099 235 M HA -0.110 4.372 4.480 0.003 0.000 0.262 235 M C 2.235 178.516 176.300 -0.033 0.000 1.067 235 M CA 1.385 56.713 55.300 0.047 0.000 1.124 235 M CB -0.065 32.591 32.600 0.094 0.000 1.353 235 M HN 0.159 nan 8.290 nan 0.000 0.410 236 V N -4.549 115.293 119.914 -0.120 0.000 3.406 236 V HA -0.029 4.093 4.120 0.003 0.000 0.263 236 V C 1.504 177.474 176.094 -0.207 0.000 1.172 236 V CA 0.662 62.868 62.300 -0.156 0.000 1.140 236 V CB -0.638 31.065 31.823 -0.201 0.000 0.784 236 V HN 0.515 nan 8.190 nan 0.000 0.467 237 C N 0.480 119.612 119.300 -0.279 0.000 3.097 237 C HA 0.709 5.171 4.460 0.003 0.000 0.335 237 C C 2.151 177.065 174.990 -0.127 0.000 1.283 237 C CA 0.526 59.372 59.018 -0.288 0.000 1.778 237 C CB 0.013 27.377 27.740 -0.628 0.000 2.365 237 C HN 0.903 nan 8.230 nan 0.000 0.627 238 G N 0.625 109.377 108.800 -0.079 0.000 2.213 238 G HA2 -0.125 3.837 3.960 0.003 0.000 0.226 238 G HA3 -0.125 3.837 3.960 0.003 0.000 0.226 238 G C -0.455 174.437 174.900 -0.013 0.000 0.992 238 G CA 0.511 45.584 45.100 -0.045 0.000 0.632 238 G HN 0.461 nan 8.290 nan 0.000 0.511 239 D N -0.533 119.889 120.400 0.036 0.000 2.622 239 D HA 0.488 5.130 4.640 0.003 0.000 0.255 239 D C 0.680 177.041 176.300 0.101 0.000 1.246 239 D CA -0.194 53.846 54.000 0.067 0.000 0.795 239 D CB 1.384 42.217 40.800 0.055 0.000 1.369 239 D HN 0.708 nan 8.370 nan 0.000 0.425 240 I N -0.500 120.070 120.570 -0.001 0.000 2.892 240 I HA 0.297 4.469 4.170 0.003 0.000 0.287 240 I C -1.436 174.418 176.117 -0.438 0.000 1.205 240 I CA -1.011 60.160 61.300 -0.215 0.000 1.409 240 I CB 0.521 38.353 38.000 -0.280 0.000 1.367 240 I HN 0.202 nan 8.210 nan 0.000 0.597 241 P HA 0.045 nan 4.420 nan 0.000 0.221 241 P C -0.092 176.721 177.300 -0.812 0.000 1.155 241 P CA 1.099 63.333 63.100 -1.443 0.000 0.812 241 P CB 0.062 30.306 31.700 -2.427 0.000 0.801 242 F N -0.627 119.152 119.950 -0.286 0.000 2.540 242 F HA 0.361 4.890 4.527 0.003 0.000 0.317 242 F C 1.352 177.060 175.800 -0.154 0.000 1.104 242 F CA -0.945 56.959 58.000 -0.161 0.000 0.913 242 F CB 2.180 41.130 39.000 -0.083 0.000 1.170 242 F HN -0.343 nan 8.300 nan 0.000 0.450 243 E N 0.333 120.532 120.200 -0.002 0.000 2.372 243 E HA 0.096 4.448 4.350 0.003 0.000 0.201 243 E C 0.020 176.443 176.600 -0.294 0.000 0.938 243 E CA 0.527 56.794 56.400 -0.221 0.000 0.944 243 E CB 0.482 29.917 29.700 -0.442 0.000 0.937 243 E HN 0.485 nan 8.360 nan 0.000 0.495 244 H N 0.446 119.561 119.070 0.076 0.000 2.621 244 H HA 0.177 4.735 4.556 0.003 0.000 0.360 244 H C 0.397 175.721 175.328 -0.008 0.000 1.163 244 H CA -0.557 55.510 56.048 0.031 0.000 1.194 244 H CB 1.715 31.483 29.762 0.010 0.000 1.649 244 H HN -0.137 nan 8.280 nan 0.000 0.532 245 D N 1.624 122.090 120.400 0.110 0.000 2.133 245 D HA -0.173 4.469 4.640 0.003 0.000 0.192 245 D C 1.455 177.717 176.300 -0.063 0.000 1.001 245 D CA 1.589 55.588 54.000 -0.002 0.000 0.844 245 D CB 0.109 40.896 40.800 -0.022 0.000 0.944 245 D HN 0.590 nan 8.370 nan 0.000 0.447 246 E N 0.913 121.092 120.200 -0.035 0.000 2.118 246 E HA -0.160 4.192 4.350 0.003 0.000 0.195 246 E C 2.013 178.547 176.600 -0.110 0.000 0.992 246 E CA 0.952 57.307 56.400 -0.075 0.000 0.804 246 E CB -0.313 29.352 29.700 -0.058 0.000 0.741 246 E HN 0.491 nan 8.360 nan 0.000 0.458 247 E N 0.296 120.446 120.200 -0.083 0.000 2.072 247 E HA -0.113 4.239 4.350 0.003 0.000 0.191 247 E C 2.130 178.339 176.600 -0.651 0.000 0.985 247 E CA 0.814 57.097 56.400 -0.196 0.000 0.801 247 E CB -0.189 29.524 29.700 0.021 0.000 0.750 247 E HN 0.263 nan 8.360 nan 0.000 0.452 248 I N 1.658 121.895 120.570 -0.554 0.000 2.163 248 I HA -0.257 3.915 4.170 0.003 0.000 0.243 248 I C 2.630 178.488 176.117 -0.431 0.000 1.085 248 I CA 1.186 62.125 61.300 -0.601 0.000 1.347 248 I CB -0.378 37.496 38.000 -0.210 0.000 1.044 248 I HN 0.209 nan 8.210 nan 0.000 0.408 249 I N -1.878 118.508 120.570 -0.307 0.000 3.059 249 I HA 0.092 4.264 4.170 0.003 0.000 0.270 249 I C 2.217 178.233 176.117 -0.168 0.000 1.238 249 I CA 1.145 62.306 61.300 -0.232 0.000 1.478 249 I CB -0.794 37.078 38.000 -0.214 0.000 1.097 249 I HN 0.060 nan 8.210 nan 0.000 0.455 250 G N 1.272 109.960 108.800 -0.186 0.000 2.511 250 G HA2 0.058 4.020 3.960 0.003 0.000 0.217 250 G HA3 0.058 4.020 3.960 0.003 0.000 0.217 250 G C 1.370 176.238 174.900 -0.053 0.000 1.133 250 G CA 0.367 45.405 45.100 -0.104 0.000 0.792 250 G HN 0.714 nan 8.290 nan 0.000 0.539 251 G N 0.098 108.842 108.800 -0.093 0.000 2.396 251 G HA2 -0.247 3.715 3.960 0.003 0.000 0.288 251 G HA3 -0.247 3.715 3.960 0.003 0.000 0.288 251 G C 0.039 175.022 174.900 0.138 0.000 0.926 251 G CA 0.306 45.456 45.100 0.083 0.000 1.211 251 G HN 0.533 nan 8.290 nan 0.000 0.496 252 Q N -0.802 119.088 119.800 0.150 0.000 2.333 252 Q HA 0.486 4.828 4.340 0.003 0.000 0.265 252 Q C -0.430 175.730 176.000 0.268 0.000 0.989 252 Q CA -0.769 55.146 55.803 0.187 0.000 0.842 252 Q CB 2.776 31.598 28.738 0.139 0.000 1.262 252 Q HN 0.168 nan 8.270 nan 0.000 0.451 253 V N 4.414 124.447 119.914 0.198 0.000 2.277 253 V HA 0.237 4.359 4.120 0.003 0.000 0.269 253 V C -0.512 175.653 176.094 0.119 0.000 1.036 253 V CA -0.606 61.730 62.300 0.059 0.000 0.821 253 V CB 0.004 31.825 31.823 -0.004 0.000 1.052 253 V HN 0.605 nan 8.190 nan 0.000 0.462 254 F N 5.829 125.762 119.950 -0.028 0.000 2.420 254 F HA 0.606 5.135 4.527 0.003 0.000 0.352 254 F C -0.344 175.431 175.800 -0.041 0.000 1.108 254 F CA -0.793 57.232 58.000 0.041 0.000 1.162 254 F CB 0.516 39.544 39.000 0.047 0.000 1.118 254 F HN 0.349 nan 8.300 nan 0.000 0.510 255 F N 6.483 126.130 119.950 -0.505 0.000 2.424 255 F HA 0.315 4.844 4.527 0.004 0.000 0.356 255 F C 1.278 176.642 175.800 -0.728 0.000 1.110 255 F CA -0.197 57.523 58.000 -0.467 0.000 1.161 255 F CB 1.139 39.904 39.000 -0.391 0.000 1.115 255 F HN 0.541 nan 8.300 nan 0.000 0.507 256 R N 0.706 121.066 120.500 -0.233 0.000 2.312 256 R HA 0.242 4.584 4.340 0.003 0.000 0.205 256 R C -0.136 176.132 176.300 -0.053 0.000 0.904 256 R CA 0.105 56.184 56.100 -0.035 0.000 1.052 256 R CB 0.214 30.636 30.300 0.203 0.000 1.014 256 R HN 0.450 nan 8.270 nan 0.000 0.503 257 Q N 1.293 121.033 119.800 -0.101 0.000 2.458 257 Q HA 0.270 4.612 4.340 0.003 0.000 0.282 257 Q C -1.119 174.821 176.000 -0.099 0.000 1.106 257 Q CA -1.362 54.389 55.803 -0.086 0.000 0.814 257 Q CB 2.102 30.780 28.738 -0.099 0.000 1.425 257 Q HN -0.053 nan 8.270 nan 0.000 0.437 258 R N 0.547 120.991 120.500 -0.093 0.000 2.480 258 R HA 0.260 4.602 4.340 0.003 0.000 0.303 258 R C -1.345 174.873 176.300 -0.137 0.000 0.985 258 R CA 0.453 56.488 56.100 -0.108 0.000 1.051 258 R CB -0.248 30.006 30.300 -0.077 0.000 0.935 258 R HN 0.323 nan 8.270 nan 0.000 0.410 259 V N 4.702 124.491 119.914 -0.209 0.000 2.808 259 V HA 0.327 4.449 4.120 0.003 0.000 0.308 259 V C -0.465 175.451 176.094 -0.296 0.000 1.099 259 V CA -0.525 61.614 62.300 -0.269 0.000 0.920 259 V CB 2.185 33.775 31.823 -0.389 0.000 1.014 259 V HN 1.021 nan 8.190 nan 0.000 0.425 260 S N 2.695 118.270 115.700 -0.208 0.000 2.573 260 S HA 0.124 4.596 4.470 0.003 0.000 0.277 260 S C 1.305 175.776 174.600 -0.215 0.000 1.346 260 S CA 0.303 58.420 58.200 -0.138 0.000 1.034 260 S CB 1.153 64.357 63.200 0.005 0.000 0.879 260 S HN 0.701 nan 8.310 nan 0.000 0.528 261 S N 1.598 117.213 115.700 -0.141 0.000 2.387 261 S HA -0.145 4.327 4.470 0.003 0.000 0.230 261 S C 1.757 176.320 174.600 -0.062 0.000 1.035 261 S CA 1.850 59.974 58.200 -0.126 0.000 1.014 261 S CB -0.592 62.563 63.200 -0.075 0.000 0.836 261 S HN 0.846 nan 8.310 nan 0.000 0.466 262 E N 0.080 120.290 120.200 0.016 0.000 2.072 262 E HA -0.089 4.263 4.350 0.003 0.000 0.191 262 E C 2.245 178.883 176.600 0.064 0.000 0.985 262 E CA 0.894 57.403 56.400 0.183 0.000 0.801 262 E CB -0.479 29.429 29.700 0.346 0.000 0.750 262 E HN 0.524 nan 8.360 nan 0.000 0.452 263 C N 0.659 119.740 119.300 -0.364 0.000 2.446 263 C HA -0.104 4.358 4.460 0.003 0.000 0.277 263 C C 2.429 177.082 174.990 -0.562 0.000 1.275 263 C CA 0.770 59.215 59.018 -0.954 0.000 1.727 263 C CB -0.760 26.211 27.740 -1.282 0.000 2.010 263 C HN 0.423 nan 8.230 nan 0.000 0.486 264 Q N -0.796 118.724 119.800 -0.467 0.000 2.084 264 Q HA -0.230 4.112 4.340 0.003 0.000 0.202 264 Q C 2.215 178.142 176.000 -0.122 0.000 0.978 264 Q CA 1.846 57.367 55.803 -0.470 0.000 0.844 264 Q CB -0.593 27.714 28.738 -0.719 0.000 0.898 264 Q HN 0.820 nan 8.270 nan 0.000 0.426 265 H N 0.705 119.707 119.070 -0.114 0.000 2.353 265 H HA -0.132 4.426 4.556 0.004 0.000 0.300 265 H C 2.119 177.506 175.328 0.098 0.000 1.090 265 H CA 1.275 57.343 56.048 0.033 0.000 1.327 265 H CB 0.099 29.926 29.762 0.108 0.000 1.383 265 H HN 0.197 nan 8.280 nan 0.000 0.508 266 L N 1.133 122.332 121.223 -0.040 0.000 2.017 266 L HA -0.109 4.232 4.340 0.003 0.000 0.208 266 L C 2.534 179.344 176.870 -0.099 0.000 1.073 266 L CA 1.332 56.065 54.840 -0.178 0.000 0.745 266 L CB -0.849 40.917 42.059 -0.487 0.000 0.894 266 L HN 0.274 nan 8.230 nan 0.000 0.432 267 I N -0.734 119.744 120.570 -0.154 0.000 2.179 267 I HA -0.304 3.868 4.170 0.003 0.000 0.242 267 I C 2.627 178.727 176.117 -0.028 0.000 1.088 267 I CA 1.265 62.504 61.300 -0.102 0.000 1.357 267 I CB -0.332 37.662 38.000 -0.010 0.000 1.051 267 I HN 0.248 nan 8.210 nan 0.000 0.409 268 R N -0.561 119.957 120.500 0.031 0.000 2.115 268 R HA -0.213 4.129 4.340 0.003 0.000 0.230 268 R C 2.120 178.478 176.300 0.097 0.000 1.111 268 R CA 1.360 57.494 56.100 0.057 0.000 0.976 268 R CB -0.453 29.888 30.300 0.068 0.000 0.870 268 R HN 0.444 nan 8.270 nan 0.000 0.445 269 W N 1.143 122.332 121.300 -0.184 0.000 2.358 269 W HA -0.186 4.476 4.660 0.003 0.000 0.303 269 W C 1.951 178.447 176.519 -0.038 0.000 1.208 269 W CA 0.240 57.506 57.345 -0.132 0.000 1.274 269 W CB -0.799 28.545 29.460 -0.192 0.000 1.138 269 W HN 0.024 nan 8.180 nan 0.000 0.515 270 C N -0.167 119.165 119.300 0.053 0.000 2.435 270 C HA -0.088 4.374 4.460 0.003 0.000 0.279 270 C C 2.332 177.305 174.990 -0.029 0.000 1.321 270 C CA 0.622 59.614 59.018 -0.044 0.000 1.752 270 C CB -1.411 26.285 27.740 -0.073 0.000 1.959 270 C HN 0.086 nan 8.230 nan 0.000 0.500 271 L N 0.877 122.042 121.223 -0.096 0.000 2.791 271 L HA 0.278 4.620 4.340 0.003 0.000 0.239 271 L C 1.105 178.102 176.870 0.212 0.000 1.203 271 L CA -0.441 54.253 54.840 -0.244 0.000 1.002 271 L CB -0.606 41.156 42.059 -0.495 0.000 1.295 271 L HN 0.137 nan 8.230 nan 0.000 0.504 272 A N 0.177 123.165 122.820 0.280 0.000 2.546 272 A HA 0.086 4.408 4.320 0.003 0.000 0.243 272 A C 1.374 179.186 177.584 0.380 0.000 1.063 272 A CA 0.003 52.222 52.037 0.305 0.000 0.757 272 A CB 0.320 19.494 19.000 0.290 0.000 0.991 272 A HN 0.404 nan 8.150 nan 0.000 0.503 273 L N 1.422 122.817 121.223 0.287 0.000 2.012 273 L HA -0.106 4.236 4.340 0.003 0.000 0.210 273 L C 1.842 178.798 176.870 0.144 0.000 1.073 273 L CA 1.393 56.354 54.840 0.202 0.000 0.748 273 L CB -0.245 41.888 42.059 0.122 0.000 0.891 273 L HN 0.824 nan 8.230 nan 0.000 0.431 274 R N 0.606 121.192 120.500 0.144 0.000 2.316 274 R HA 0.079 4.421 4.340 0.003 0.000 0.314 274 R C -1.676 174.706 176.300 0.137 0.000 1.069 274 R CA -1.307 54.865 56.100 0.120 0.000 0.959 274 R CB 0.997 31.357 30.300 0.101 0.000 0.987 274 R HN -0.141 nan 8.270 nan 0.000 0.446 275 P HA -0.226 nan 4.420 nan 0.000 0.217 275 P C 0.691 178.051 177.300 0.101 0.000 1.151 275 P CA 1.711 64.887 63.100 0.126 0.000 0.849 275 P CB 0.193 31.965 31.700 0.120 0.000 0.787 276 S N -2.008 113.739 115.700 0.079 0.000 2.489 276 S HA -0.068 4.404 4.470 0.003 0.000 0.228 276 S C 1.454 176.118 174.600 0.108 0.000 0.995 276 S CA 0.816 59.054 58.200 0.063 0.000 0.934 276 S CB -0.886 62.336 63.200 0.036 0.000 0.771 276 S HN 0.068 nan 8.310 nan 0.000 0.522 277 D N 1.709 122.197 120.400 0.147 0.000 2.347 277 D HA 0.092 4.734 4.640 0.003 0.000 0.215 277 D C 0.723 177.210 176.300 0.313 0.000 0.976 277 D CA 0.320 54.456 54.000 0.228 0.000 0.884 277 D CB -0.058 40.869 40.800 0.212 0.000 0.915 277 D HN 0.504 nan 8.370 nan 0.000 0.526 278 R N 1.436 122.040 120.500 0.173 0.000 2.641 278 R HA 0.224 4.566 4.340 0.003 0.000 0.269 278 R C -2.138 174.040 176.300 -0.203 0.000 1.074 278 R CA -1.173 54.940 56.100 0.021 0.000 1.133 278 R CB -0.013 30.311 30.300 0.039 0.000 1.029 278 R HN 0.032 nan 8.270 nan 0.000 0.488 279 P HA 0.020 nan 4.420 nan 0.000 0.276 279 P C -0.356 176.687 177.300 -0.429 0.000 1.244 279 P CA -0.330 62.275 63.100 -0.825 0.000 0.801 279 P CB 0.728 31.499 31.700 -1.548 0.000 1.006 280 T N -1.664 112.704 114.554 -0.310 0.000 2.788 280 T HA 0.241 4.593 4.350 0.003 0.000 0.287 280 T C 1.277 175.845 174.700 -0.221 0.000 1.007 280 T CA -0.302 61.626 62.100 -0.286 0.000 1.005 280 T CB -0.130 68.653 68.868 -0.143 0.000 1.012 280 T HN 0.232 nan 8.240 nan 0.000 0.530 281 F N 0.038 119.924 119.950 -0.107 0.000 2.120 281 F HA -0.100 4.429 4.527 0.003 0.000 0.300 281 F C 2.824 178.556 175.800 -0.113 0.000 1.095 281 F CA 1.556 59.472 58.000 -0.140 0.000 1.249 281 F CB -0.273 38.627 39.000 -0.167 0.000 0.995 281 F HN 0.788 nan 8.300 nan 0.000 0.480 282 E N 0.913 121.174 120.200 0.102 0.000 2.077 282 E HA -0.244 4.108 4.350 0.003 0.000 0.193 282 E C 1.849 178.500 176.600 0.085 0.000 0.989 282 E CA 1.653 58.098 56.400 0.075 0.000 0.800 282 E CB -0.126 29.616 29.700 0.071 0.000 0.746 282 E HN 0.491 nan 8.360 nan 0.000 0.452 283 E N 0.208 120.433 120.200 0.042 0.000 2.150 283 E HA -0.153 4.199 4.350 0.003 0.000 0.193 283 E C 2.145 178.817 176.600 0.120 0.000 0.985 283 E CA 1.083 57.531 56.400 0.080 0.000 0.814 283 E CB -0.044 29.638 29.700 -0.030 0.000 0.752 283 E HN 0.411 nan 8.360 nan 0.000 0.466 284 I N 0.999 121.590 120.570 0.034 0.000 2.202 284 I HA -0.280 3.892 4.170 0.003 0.000 0.242 284 I C 2.317 178.595 176.117 0.269 0.000 1.091 284 I CA 1.242 62.631 61.300 0.147 0.000 1.368 284 I CB -0.171 37.897 38.000 0.114 0.000 1.058 284 I HN 0.079 nan 8.210 nan 0.000 0.410 285 Q N 0.230 120.127 119.800 0.162 0.000 2.435 285 Q HA -0.061 4.281 4.340 0.003 0.000 0.207 285 Q C 1.182 177.401 176.000 0.366 0.000 0.956 285 Q CA 0.612 56.529 55.803 0.190 0.000 0.917 285 Q CB 0.049 28.682 28.738 -0.175 0.000 0.997 285 Q HN 0.469 nan 8.270 nan 0.000 0.497 286 N N -0.360 118.518 118.700 0.297 0.000 2.280 286 N HA -0.048 4.694 4.740 0.003 0.000 0.192 286 N C -0.008 175.694 175.510 0.320 0.000 1.109 286 N CA 0.157 53.373 53.050 0.278 0.000 0.855 286 N CB 0.227 38.842 38.487 0.213 0.000 0.974 286 N HN 0.269 nan 8.380 nan 0.000 0.482 287 H N 2.037 121.296 119.070 0.315 0.000 2.871 287 H HA 0.041 4.599 4.556 0.003 0.000 0.355 287 H C -1.488 174.019 175.328 0.298 0.000 1.092 287 H CA -0.748 55.517 56.048 0.362 0.000 1.420 287 H CB 1.559 31.598 29.762 0.462 0.000 1.400 287 H HN -0.072 nan 8.280 nan 0.000 0.604 288 P HA -0.143 nan 4.420 nan 0.000 0.218 288 P C 1.396 178.882 177.300 0.310 0.000 1.148 288 P CA 1.116 64.296 63.100 0.134 0.000 0.822 288 P CB -0.200 31.494 31.700 -0.011 0.000 0.784 289 W N -0.359 121.207 121.300 0.444 0.000 2.392 289 W HA -0.066 4.596 4.660 0.003 0.000 0.279 289 W C 1.712 178.373 176.519 0.236 0.000 1.225 289 W CA 1.349 58.873 57.345 0.297 0.000 1.233 289 W CB -0.545 29.076 29.460 0.269 0.000 1.122 289 W HN -0.176 nan 8.180 nan 0.000 0.561 290 M N 0.805 120.594 119.600 0.315 0.000 2.618 290 M HA 0.010 4.492 4.480 0.003 0.000 0.240 290 M C 0.387 176.667 176.300 -0.033 0.000 1.123 290 M CA 0.727 56.130 55.300 0.172 0.000 1.060 290 M CB -0.719 32.190 32.600 0.516 0.000 1.535 290 M HN -0.161 nan 8.290 nan 0.000 0.507 291 Q N 0.621 120.380 119.800 -0.068 0.000 2.382 291 Q HA 0.088 4.430 4.340 0.003 0.000 0.229 291 Q C 0.183 176.036 176.000 -0.245 0.000 1.006 291 Q CA 0.169 55.891 55.803 -0.135 0.000 0.916 291 Q CB 0.312 29.019 28.738 -0.052 0.000 1.235 291 Q HN 0.232 nan 8.270 nan 0.000 0.512 292 D N -0.430 119.823 120.400 -0.246 0.000 2.689 292 D HA -0.165 4.477 4.640 0.003 0.000 0.237 292 D C -0.441 175.678 176.300 -0.302 0.000 1.148 292 D CA 0.393 54.250 54.000 -0.239 0.000 0.656 292 D CB -0.804 39.897 40.800 -0.165 0.000 1.050 292 D HN 0.262 nan 8.370 nan 0.000 0.426 293 V N 0.732 120.377 119.914 -0.449 0.000 2.740 293 V HA 0.059 4.181 4.120 0.003 0.000 0.303 293 V C 1.032 176.929 176.094 -0.329 0.000 1.054 293 V CA -0.185 61.826 62.300 -0.481 0.000 1.106 293 V CB 0.871 32.159 31.823 -0.892 0.000 0.957 293 V HN 0.143 nan 8.190 nan 0.000 0.486 294 L N 6.360 127.450 121.223 -0.221 0.000 2.467 294 L HA 0.261 4.603 4.340 0.003 0.000 0.270 294 L C 0.291 177.087 176.870 -0.124 0.000 1.205 294 L CA -0.195 54.562 54.840 -0.139 0.000 0.828 294 L CB 0.373 42.389 42.059 -0.072 0.000 1.101 294 L HN 0.501 nan 8.230 nan 0.000 0.479 295 L N 2.438 123.609 121.223 -0.086 0.000 2.453 295 L HA 0.123 4.465 4.340 0.003 0.000 0.261 295 L C -1.422 175.439 176.870 -0.016 0.000 1.179 295 L CA -1.509 53.300 54.840 -0.051 0.000 0.813 295 L CB 0.099 42.131 42.059 -0.044 0.000 1.110 295 L HN 0.411 nan 8.230 nan 0.000 0.466 296 P HA -0.179 nan 4.420 nan 0.000 0.216 296 P C 1.200 178.506 177.300 0.009 0.000 1.150 296 P CA 0.860 63.974 63.100 0.024 0.000 0.837 296 P CB 0.243 31.954 31.700 0.018 0.000 0.786 297 Q N 0.182 119.978 119.800 -0.006 0.000 2.083 297 Q HA -0.145 4.197 4.340 0.003 0.000 0.198 297 Q C 2.000 177.970 176.000 -0.049 0.000 0.969 297 Q CA 1.640 57.436 55.803 -0.012 0.000 0.838 297 Q CB -0.730 28.010 28.738 0.002 0.000 0.900 297 Q HN 0.258 nan 8.270 nan 0.000 0.436 298 E N -1.042 119.130 120.200 -0.046 0.000 2.058 298 E HA -0.187 4.165 4.350 0.003 0.000 0.194 298 E C 1.859 178.416 176.600 -0.072 0.000 0.997 298 E CA 1.711 58.071 56.400 -0.067 0.000 0.801 298 E CB -0.125 29.539 29.700 -0.060 0.000 0.746 298 E HN 0.356 nan 8.360 nan 0.000 0.450 299 T N 0.738 115.283 114.554 -0.015 0.000 2.759 299 T HA -0.191 4.161 4.350 0.003 0.000 0.269 299 T C 1.924 176.629 174.700 0.009 0.000 1.042 299 T CA 1.231 63.367 62.100 0.061 0.000 1.140 299 T CB -0.210 68.730 68.868 0.121 0.000 0.864 299 T HN 0.278 nan 8.240 nan 0.000 0.455 300 A N 1.490 124.252 122.820 -0.096 0.000 1.872 300 A HA -0.070 4.252 4.320 0.003 0.000 0.214 300 A C 2.215 179.415 177.584 -0.640 0.000 1.187 300 A CA 1.385 53.245 52.037 -0.294 0.000 0.614 300 A CB -0.463 18.369 19.000 -0.280 0.000 0.826 300 A HN 0.532 nan 8.150 nan 0.000 0.442 301 E N -0.433 119.454 120.200 -0.521 0.000 2.077 301 E HA -0.128 4.224 4.350 0.003 0.000 0.193 301 E C 1.832 178.288 176.600 -0.240 0.000 0.989 301 E CA 1.279 57.449 56.400 -0.383 0.000 0.800 301 E CB -0.214 29.392 29.700 -0.157 0.000 0.746 301 E HN 0.703 nan 8.360 nan 0.000 0.452 302 I N -0.061 120.357 120.570 -0.254 0.000 2.339 302 I HA -0.164 4.008 4.170 0.003 0.000 0.245 302 I C 1.976 177.857 176.117 -0.393 0.000 1.096 302 I CA 0.884 61.969 61.300 -0.357 0.000 1.408 302 I CB 0.039 37.727 38.000 -0.520 0.000 1.092 302 I HN 0.149 nan 8.210 nan 0.000 0.423 303 H N -0.755 118.278 119.070 -0.062 0.000 2.885 303 H HA 0.332 4.890 4.556 0.003 0.000 0.260 303 H C 1.789 177.159 175.328 0.069 0.000 0.985 303 H CA 0.500 56.546 56.048 -0.003 0.000 1.210 303 H CB 1.161 30.911 29.762 -0.021 0.000 1.466 303 H HN 0.257 nan 8.280 nan 0.000 0.493 304 L N -1.103 120.192 121.223 0.120 0.000 2.600 304 L HA 0.119 4.461 4.340 0.003 0.000 0.213 304 L C 2.034 179.024 176.870 0.201 0.000 1.045 304 L CA 0.240 55.189 54.840 0.183 0.000 0.863 304 L CB -0.192 41.969 42.059 0.171 0.000 1.189 304 L HN 0.181 nan 8.230 nan 0.000 0.484 305 H N 0.009 119.127 119.070 0.079 0.000 2.357 305 H HA 0.007 4.565 4.556 0.003 0.000 0.301 305 H C 1.092 176.446 175.328 0.043 0.000 1.082 305 H CA 0.881 56.959 56.048 0.051 0.000 1.342 305 H CB 0.231 30.010 29.762 0.029 0.000 1.389 305 H HN 0.344 nan 8.280 nan 0.000 0.511 306 S N 0.000 115.777 115.700 0.129 0.000 2.498 306 S HA 0.000 4.472 4.470 0.003 0.000 0.327 306 S CA 0.000 58.241 58.200 0.069 0.000 1.107 306 S CB 0.000 63.229 63.200 0.049 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517