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 1uiy_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQVEKGHVAV VFLNDPERRN PLSPEXALSL LQALDDLEAD PGVRAVVLTG DATA SEQUENCE RGKAFSAGAD LAFLERVTEL GAEENYRHSL SLXRLFHRVY TYPKPTVAAV DATA SEQUENCE NGPAVAGGAG LALACDLVVX DEEARLGYTE VKIGFVAALV SVILVRAVGE DATA SEQUENCE KAAKDLLLTG RLVEAREAKA LGLVNRIAPP GKALEEAKAL AEEVAKNAPT DATA SEQUENCE SLRLTKELLL ALPGXGLEDG FRLAALANAW VRETGDLAEG IRAFFEKRPP DATA SEQUENCE RF 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.118 176.094 0.040 0.000 1.182 2 V CA 0.000 62.309 62.300 0.016 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 3 Q N 1.687 121.548 119.800 0.101 0.000 2.282 3 Q HA 0.852 5.192 4.340 0.000 0.000 0.260 3 Q C -1.150 174.989 176.000 0.232 0.000 0.964 3 Q CA -0.944 54.916 55.803 0.095 0.000 0.880 3 Q CB 2.892 31.603 28.738 -0.044 0.000 1.286 3 Q HN 0.736 nan 8.270 nan 0.000 0.445 4 V N 2.285 122.285 119.914 0.143 0.000 2.407 4 V HA 0.211 4.331 4.120 0.000 0.000 0.291 4 V C -0.539 175.638 176.094 0.138 0.000 1.018 4 V CA -0.728 61.662 62.300 0.150 0.000 0.842 4 V CB 1.570 33.436 31.823 0.073 0.000 0.996 4 V HN 0.757 nan 8.190 nan 0.000 0.426 5 E N 4.649 124.968 120.200 0.200 0.000 2.042 5 E HA 0.294 4.644 4.350 0.000 0.000 0.260 5 E C -0.415 176.238 176.600 0.089 0.000 0.975 5 E CA -0.511 55.977 56.400 0.147 0.000 0.799 5 E CB 1.104 30.939 29.700 0.224 0.000 1.131 5 E HN 0.542 nan 8.360 nan 0.000 0.423 6 K N 1.336 121.768 120.400 0.053 0.000 2.397 6 K HA 0.332 4.652 4.320 0.000 0.000 0.265 6 K C 0.482 177.091 176.600 0.015 0.000 0.982 6 K CA 0.215 56.519 56.287 0.028 0.000 0.931 6 K CB 0.588 33.094 32.500 0.010 0.000 0.943 6 K HN 0.656 nan 8.250 nan 0.000 0.501 7 G N -0.319 108.476 108.800 -0.008 0.000 2.339 7 G HA2 -0.022 3.938 3.960 0.000 0.000 0.302 7 G HA3 -0.022 3.938 3.960 0.000 0.000 0.302 7 G C -0.049 174.838 174.900 -0.023 0.000 1.425 7 G CA -0.801 44.281 45.100 -0.030 0.000 0.899 7 G HN 0.636 nan 8.290 nan 0.000 0.619 8 H N -1.163 117.927 119.070 0.033 0.000 2.357 8 H HA -0.078 4.478 4.556 0.000 0.000 0.296 8 H C 1.335 176.684 175.328 0.034 0.000 1.108 8 H CA 2.131 58.199 56.048 0.034 0.000 1.273 8 H CB 0.123 29.904 29.762 0.033 0.000 1.367 8 H HN 0.155 nan 8.280 nan 0.000 0.498 9 V N 1.804 121.808 119.914 0.151 0.000 2.257 9 V HA 0.394 4.514 4.120 0.000 0.000 0.269 9 V C 0.290 176.418 176.094 0.058 0.000 1.040 9 V CA -0.505 61.848 62.300 0.089 0.000 0.813 9 V CB 0.693 32.558 31.823 0.071 0.000 1.065 9 V HN 0.326 nan 8.190 nan 0.000 0.457 10 A N 4.938 127.787 122.820 0.048 0.000 2.366 10 A HA 0.711 5.031 4.320 0.000 0.000 0.249 10 A C -0.258 177.321 177.584 -0.008 0.000 1.084 10 A CA -0.175 51.881 52.037 0.032 0.000 0.794 10 A CB 0.762 19.785 19.000 0.038 0.000 1.034 10 A HN 0.640 nan 8.150 nan 0.000 0.491 11 V N 1.927 121.828 119.914 -0.020 0.000 2.577 11 V HA 0.422 4.542 4.120 0.000 0.000 0.303 11 V C -0.575 175.401 176.094 -0.197 0.000 1.042 11 V CA -0.511 61.688 62.300 -0.169 0.000 0.872 11 V CB 1.619 33.301 31.823 -0.235 0.000 0.998 11 V HN 0.651 nan 8.190 nan 0.000 0.423 12 V N 5.301 125.033 119.914 -0.303 0.000 2.417 12 V HA 0.567 4.687 4.120 0.000 0.000 0.291 12 V C -0.826 175.078 176.094 -0.317 0.000 1.024 12 V CA -0.436 61.762 62.300 -0.169 0.000 0.861 12 V CB 1.547 33.301 31.823 -0.115 0.000 0.985 12 V HN 0.674 nan 8.190 nan 0.000 0.436 13 F N 4.654 124.563 119.950 -0.068 0.000 2.436 13 F HA 0.560 5.088 4.527 0.000 0.000 0.340 13 F C -0.139 175.591 175.800 -0.116 0.000 1.113 13 F CA -1.159 56.788 58.000 -0.087 0.000 1.022 13 F CB 1.275 40.239 39.000 -0.059 0.000 1.128 13 F HN 0.162 nan 8.300 nan 0.000 0.466 14 L N 3.243 124.455 121.223 -0.018 0.000 2.407 14 L HA 0.114 4.454 4.340 0.000 0.000 0.282 14 L C 0.379 177.233 176.870 -0.027 0.000 1.110 14 L CA 0.135 54.923 54.840 -0.087 0.000 0.863 14 L CB -0.320 41.601 42.059 -0.229 0.000 1.207 14 L HN 0.576 nan 8.230 nan 0.000 0.454 15 N N 2.713 121.406 118.700 -0.012 0.000 2.767 15 N HA 0.136 4.876 4.740 0.000 0.000 0.238 15 N C -0.494 175.001 175.510 -0.024 0.000 1.083 15 N CA 0.011 53.053 53.050 -0.013 0.000 0.964 15 N CB 0.248 38.727 38.487 -0.014 0.000 1.252 15 N HN 0.515 nan 8.380 nan 0.000 0.512 16 D N 2.748 123.132 120.400 -0.026 0.000 3.486 16 D HA 0.097 4.737 4.640 0.000 0.000 0.294 16 D C -2.074 174.216 176.300 -0.018 0.000 1.593 16 D CA -1.028 52.959 54.000 -0.022 0.000 0.776 16 D CB 0.443 41.228 40.800 -0.026 0.000 1.353 16 D HN 0.240 nan 8.370 nan 0.000 0.608 17 P HA -0.244 nan 4.420 nan 0.000 0.218 17 P C 1.079 178.377 177.300 -0.003 0.000 1.132 17 P CA 1.845 64.940 63.100 -0.008 0.000 0.968 17 P CB 0.379 32.074 31.700 -0.007 0.000 0.783 18 E N -1.491 118.708 120.200 -0.001 0.000 2.160 18 E HA -0.169 4.182 4.350 0.000 0.000 0.195 18 E C 2.114 178.718 176.600 0.007 0.000 0.991 18 E CA 0.982 57.384 56.400 0.004 0.000 0.810 18 E CB -0.531 29.171 29.700 0.003 0.000 0.742 18 E HN 0.156 nan 8.360 nan 0.000 0.466 19 R N 0.181 120.684 120.500 0.005 0.000 2.236 19 R HA 0.082 4.422 4.340 0.000 0.000 0.208 19 R C 0.006 176.312 176.300 0.010 0.000 1.036 19 R CA 0.451 56.558 56.100 0.011 0.000 1.001 19 R CB 0.176 30.482 30.300 0.009 0.000 0.896 19 R HN -0.015 nan 8.270 nan 0.000 0.464 20 R N -0.436 120.066 120.500 0.002 0.000 3.739 20 R HA -0.146 4.194 4.340 0.000 0.000 0.338 20 R C -1.033 175.256 176.300 -0.018 0.000 1.151 20 R CA 0.808 56.908 56.100 0.000 0.000 0.873 20 R CB -2.788 27.521 30.300 0.014 0.000 1.455 20 R HN 0.607 nan 8.270 nan 0.000 0.502 21 N N -1.336 117.343 118.700 -0.034 0.000 2.681 21 N HA -0.140 4.601 4.740 0.000 0.000 0.259 21 N C -2.756 172.718 175.510 -0.060 0.000 1.066 21 N CA 0.010 53.020 53.050 -0.067 0.000 0.717 21 N CB -0.442 37.970 38.487 -0.126 0.000 0.885 21 N HN 0.227 nan 8.380 nan 0.000 0.547 22 P HA 0.084 nan 4.420 nan 0.000 0.275 22 P C 0.423 177.693 177.300 -0.050 0.000 1.227 22 P CA -0.185 62.900 63.100 -0.024 0.000 0.781 22 P CB 0.671 32.371 31.700 0.000 0.000 0.906 23 L N 1.555 122.745 121.223 -0.056 0.000 2.912 23 L HA 0.062 4.402 4.340 0.000 0.000 0.246 23 L C 0.988 177.799 176.870 -0.099 0.000 1.371 23 L CA -0.092 54.705 54.840 -0.071 0.000 1.196 23 L CB -1.237 40.796 42.059 -0.043 0.000 1.596 23 L HN 0.454 nan 8.230 nan 0.000 0.429 24 S N -1.080 114.567 115.700 -0.087 0.000 2.576 24 S HA 0.141 4.611 4.470 0.000 0.000 0.272 24 S C -1.406 173.148 174.600 -0.076 0.000 1.352 24 S CA -1.023 57.122 58.200 -0.093 0.000 1.021 24 S CB 0.849 64.027 63.200 -0.037 0.000 0.887 24 S HN 0.088 nan 8.310 nan 0.000 0.542 25 P HA -0.135 nan 4.420 nan 0.000 0.216 25 P C 0.255 177.531 177.300 -0.040 0.000 1.154 25 P CA 1.427 64.496 63.100 -0.051 0.000 0.865 25 P CB -0.127 31.557 31.700 -0.026 0.000 0.789 29 L N 1.569 122.771 121.223 -0.034 0.000 2.056 29 L HA -0.139 4.201 4.340 0.000 0.000 0.207 29 L C 2.980 179.835 176.870 -0.026 0.000 1.078 29 L CA 2.114 56.938 54.840 -0.027 0.000 0.749 29 L CB -0.309 41.734 42.059 -0.027 0.000 0.901 29 L HN 0.686 nan 8.230 nan 0.000 0.433 30 S N -0.024 115.659 115.700 -0.029 0.000 2.382 30 S HA -0.224 4.246 4.470 0.000 0.000 0.228 30 S C 1.934 176.514 174.600 -0.033 0.000 1.027 30 S CA 1.033 59.217 58.200 -0.026 0.000 0.991 30 S CB -0.733 62.452 63.200 -0.026 0.000 0.823 30 S HN 0.257 nan 8.310 nan 0.000 0.469 31 L N 1.434 122.627 121.223 -0.049 0.000 2.083 31 L HA 0.149 4.489 4.340 0.000 0.000 0.209 31 L C 2.246 179.078 176.870 -0.064 0.000 1.083 31 L CA 1.321 56.119 54.840 -0.070 0.000 0.752 31 L CB -0.805 41.198 42.059 -0.095 0.000 0.899 31 L HN 0.366 nan 8.230 nan 0.000 0.433 32 L N -1.441 119.757 121.223 -0.041 0.000 2.005 32 L HA -0.224 4.116 4.340 0.000 0.000 0.207 32 L C 2.592 179.460 176.870 -0.003 0.000 1.072 32 L CA 1.347 56.176 54.840 -0.019 0.000 0.744 32 L CB -0.703 41.356 42.059 -0.001 0.000 0.895 32 L HN 0.269 nan 8.230 nan 0.000 0.433 33 Q N 0.288 120.086 119.800 -0.003 0.000 2.133 33 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 33 Q C 2.091 178.098 176.000 0.011 0.000 0.991 33 Q CA 2.382 58.189 55.803 0.006 0.000 0.867 33 Q CB -0.330 28.408 28.738 0.000 0.000 0.911 33 Q HN 0.488 nan 8.270 nan 0.000 0.417 34 A N -0.122 122.695 122.820 -0.004 0.000 1.845 34 A HA -0.152 4.168 4.320 0.000 0.000 0.215 34 A C 2.124 179.716 177.584 0.014 0.000 1.195 34 A CA 1.541 53.577 52.037 -0.002 0.000 0.616 34 A CB -0.958 18.027 19.000 -0.024 0.000 0.832 34 A HN 0.449 nan 8.150 nan 0.000 0.443 35 L N -0.381 120.829 121.223 -0.022 0.000 2.137 35 L HA -0.281 4.059 4.340 0.000 0.000 0.213 35 L C 2.115 179.112 176.870 0.213 0.000 1.085 35 L CA 1.711 56.557 54.840 0.009 0.000 0.760 35 L CB -0.838 41.131 42.059 -0.150 0.000 0.893 35 L HN 0.374 nan 8.230 nan 0.000 0.434 36 D N -0.209 120.266 120.400 0.124 0.000 2.077 36 D HA -0.162 4.478 4.640 0.000 0.000 0.196 36 D C 1.829 178.183 176.300 0.089 0.000 0.986 36 D CA 1.232 55.298 54.000 0.110 0.000 0.829 36 D CB -0.246 40.593 40.800 0.065 0.000 0.983 36 D HN 0.231 nan 8.370 nan 0.000 0.453 37 D N 0.407 120.846 120.400 0.065 0.000 2.103 37 D HA -0.153 4.487 4.640 0.000 0.000 0.190 37 D C 2.289 178.629 176.300 0.066 0.000 0.997 37 D CA 0.721 54.751 54.000 0.050 0.000 0.833 37 D CB -0.643 40.179 40.800 0.037 0.000 0.961 37 D HN 0.190 nan 8.370 nan 0.000 0.447 38 L N 0.652 121.930 121.223 0.092 0.000 2.129 38 L HA -0.170 4.170 4.340 0.000 0.000 0.212 38 L C 2.410 179.364 176.870 0.141 0.000 1.087 38 L CA 1.133 56.045 54.840 0.119 0.000 0.757 38 L CB -0.362 41.782 42.059 0.141 0.000 0.896 38 L HN 0.078 nan 8.230 nan 0.000 0.434 39 E N 0.168 120.464 120.200 0.161 0.000 2.216 39 E HA -0.137 4.213 4.350 0.000 0.000 0.192 39 E C 2.016 178.614 176.600 -0.002 0.000 0.988 39 E CA 0.843 57.259 56.400 0.026 0.000 0.834 39 E CB 0.154 29.836 29.700 -0.029 0.000 0.772 39 E HN 0.483 nan 8.360 nan 0.000 0.479 40 A N 0.656 123.492 122.820 0.027 0.000 2.218 40 A HA -0.023 4.297 4.320 0.000 0.000 0.209 40 A C 0.651 178.244 177.584 0.016 0.000 1.168 40 A CA 0.015 52.061 52.037 0.015 0.000 0.804 40 A CB 0.205 19.217 19.000 0.020 0.000 0.834 40 A HN 0.060 nan 8.150 nan 0.000 0.482 41 D N 0.670 121.083 120.400 0.023 0.000 2.411 41 D HA 0.202 4.842 4.640 0.000 0.000 0.225 41 D C -1.585 174.723 176.300 0.015 0.000 1.156 41 D CA -2.143 51.867 54.000 0.016 0.000 0.874 41 D CB 1.284 42.094 40.800 0.017 0.000 1.034 41 D HN 0.103 nan 8.370 nan 0.000 0.502 42 P HA -0.073 nan 4.420 nan 0.000 0.229 42 P C 1.061 178.379 177.300 0.031 0.000 1.150 42 P CA 0.520 63.634 63.100 0.023 0.000 0.765 42 P CB 0.337 32.051 31.700 0.023 0.000 0.783 43 G N -0.178 108.620 108.800 -0.003 0.000 2.662 43 G HA2 0.058 4.018 3.960 0.000 0.000 0.212 43 G HA3 0.058 4.018 3.960 0.000 0.000 0.212 43 G C 0.461 175.335 174.900 -0.042 0.000 1.141 43 G CA 0.009 45.071 45.100 -0.064 0.000 0.797 43 G HN 0.169 nan 8.290 nan 0.000 0.531 44 V N 2.002 121.924 119.914 0.012 0.000 2.455 44 V HA 0.302 4.422 4.120 0.000 0.000 0.273 44 V C 0.873 177.023 176.094 0.092 0.000 1.045 44 V CA -0.428 61.904 62.300 0.054 0.000 0.976 44 V CB 1.337 33.193 31.823 0.056 0.000 0.993 44 V HN 0.200 nan 8.190 nan 0.000 0.475 45 R N 2.918 123.497 120.500 0.132 0.000 2.307 45 R HA 0.553 4.893 4.340 0.000 0.000 0.200 45 R C 0.342 176.689 176.300 0.078 0.000 0.893 45 R CA 0.590 56.754 56.100 0.107 0.000 1.042 45 R CB 0.713 31.093 30.300 0.133 0.000 1.059 45 R HN 0.714 nan 8.270 nan 0.000 0.530 46 A N 0.195 123.069 122.820 0.090 0.000 2.606 46 A HA 0.662 4.982 4.320 0.000 0.000 0.293 46 A C -1.395 176.240 177.584 0.084 0.000 1.082 46 A CA -0.517 51.568 52.037 0.080 0.000 0.685 46 A CB 2.043 21.077 19.000 0.056 0.000 1.284 46 A HN -0.099 nan 8.150 nan 0.000 0.408 47 V N 1.333 121.292 119.914 0.076 0.000 2.482 47 V HA 0.435 4.555 4.120 0.000 0.000 0.295 47 V C -0.374 175.708 176.094 -0.020 0.000 1.026 47 V CA -0.523 61.796 62.300 0.032 0.000 0.856 47 V CB 1.417 33.261 31.823 0.035 0.000 1.001 47 V HN 0.760 nan 8.190 nan 0.000 0.424 48 V N 5.949 125.833 119.914 -0.050 0.000 2.644 48 V HA 0.521 4.641 4.120 0.000 0.000 0.295 48 V C -0.145 175.872 176.094 -0.129 0.000 1.053 48 V CA -0.487 61.767 62.300 -0.077 0.000 0.987 48 V CB 1.861 33.630 31.823 -0.089 0.000 1.006 48 V HN 0.703 nan 8.190 nan 0.000 0.472 49 L N 3.533 124.701 121.223 -0.091 0.000 2.409 49 L HA 0.773 5.113 4.340 0.000 0.000 0.272 49 L C -0.550 176.333 176.870 0.021 0.000 0.980 49 L CA 0.270 55.054 54.840 -0.093 0.000 0.826 49 L CB 2.098 44.138 42.059 -0.032 0.000 1.268 49 L HN 0.813 nan 8.230 nan 0.000 0.407 50 T N 2.226 116.692 114.554 -0.147 0.000 2.681 50 T HA 0.751 5.101 4.350 0.000 0.000 0.296 50 T C -0.772 173.783 174.700 -0.242 0.000 1.157 50 T CA -0.075 62.000 62.100 -0.041 0.000 1.025 50 T CB 1.819 70.645 68.868 -0.071 0.000 1.441 50 T HN 0.765 nan 8.240 nan 0.000 0.504 51 G N 1.212 109.930 108.800 -0.136 0.000 2.448 51 G HA2 0.621 4.581 3.960 0.000 0.000 0.324 51 G HA3 0.621 4.581 3.960 0.000 0.000 0.324 51 G C -1.056 173.874 174.900 0.049 0.000 1.203 51 G CA -0.614 44.400 45.100 -0.144 0.000 0.954 51 G HN 0.542 nan 8.290 nan 0.000 0.480 52 R N 0.589 121.125 120.500 0.061 0.000 2.216 52 R HA 0.646 4.986 4.340 0.000 0.000 0.332 52 R C 0.618 176.936 176.300 0.029 0.000 1.056 52 R CA 0.638 56.783 56.100 0.075 0.000 0.901 52 R CB 0.425 30.750 30.300 0.040 0.000 1.039 52 R HN 1.244 nan 8.270 nan 0.000 0.456 53 G N 1.940 110.762 108.800 0.037 0.000 2.298 53 G HA2 -0.167 3.793 3.960 0.000 0.000 0.309 53 G HA3 -0.167 3.793 3.960 0.000 0.000 0.309 53 G C 0.105 175.025 174.900 0.034 0.000 1.279 53 G CA -0.722 44.393 45.100 0.025 0.000 1.042 53 G HN 0.408 nan 8.290 nan 0.000 0.480 54 K N 0.331 120.748 120.400 0.029 0.000 2.432 54 K HA 0.405 4.725 4.320 0.000 0.000 0.196 54 K C 1.071 177.698 176.600 0.045 0.000 1.038 54 K CA 1.169 57.476 56.287 0.033 0.000 0.986 54 K CB 0.312 32.828 32.500 0.025 0.000 0.782 54 K HN 0.882 nan 8.250 nan 0.000 0.485 55 A N -0.176 122.673 122.820 0.049 0.000 2.437 55 A HA 0.483 4.803 4.320 0.000 0.000 0.288 55 A C -0.074 177.571 177.584 0.102 0.000 1.201 55 A CA -0.692 51.389 52.037 0.075 0.000 0.795 55 A CB 0.470 19.505 19.000 0.058 0.000 1.359 55 A HN 0.070 nan 8.150 nan 0.000 0.435 56 F N 0.296 120.238 119.950 -0.013 0.000 2.243 56 F HA 0.447 4.974 4.527 0.000 0.000 0.287 56 F C 0.759 176.545 175.800 -0.025 0.000 1.067 56 F CA 1.324 59.310 58.000 -0.022 0.000 1.304 56 F CB 0.439 39.417 39.000 -0.036 0.000 1.087 56 F HN 0.572 nan 8.300 nan 0.000 0.513 57 S N 0.146 115.918 115.700 0.120 0.000 2.428 57 S HA 0.608 5.078 4.470 0.000 0.000 0.269 57 S C -1.489 173.161 174.600 0.082 0.000 1.026 57 S CA -0.010 58.197 58.200 0.013 0.000 1.019 57 S CB 0.222 63.392 63.200 -0.051 0.000 1.191 57 S HN 0.798 nan 8.310 nan 0.000 0.429 58 A N 2.951 125.798 122.820 0.044 0.000 2.517 58 A HA 0.662 4.982 4.320 0.000 0.000 0.300 58 A C -0.125 177.483 177.584 0.040 0.000 1.225 58 A CA -0.042 52.024 52.037 0.047 0.000 0.883 58 A CB 0.022 19.049 19.000 0.046 0.000 1.459 58 A HN 1.553 nan 8.150 nan 0.000 0.437 59 G N 1.037 109.865 108.800 0.046 0.000 2.160 59 G HA2 0.682 4.642 3.960 0.000 0.000 0.288 59 G HA3 0.682 4.642 3.960 0.000 0.000 0.288 59 G C 0.024 174.967 174.900 0.071 0.000 1.335 59 G CA 0.453 45.583 45.100 0.049 0.000 1.249 59 G HN 1.915 nan 8.290 nan 0.000 0.614 60 A N 2.351 125.226 122.820 0.091 0.000 2.572 60 A HA 0.250 4.570 4.320 0.000 0.000 0.256 60 A C 0.615 178.279 177.584 0.133 0.000 1.041 60 A CA 0.386 52.502 52.037 0.131 0.000 0.790 60 A CB 0.218 19.289 19.000 0.119 0.000 0.947 60 A HN 0.613 nan 8.150 nan 0.000 0.518 61 D N 3.756 124.266 120.400 0.183 0.000 2.470 61 D HA 0.180 4.820 4.640 0.000 0.000 0.226 61 D C 1.172 177.604 176.300 0.221 0.000 1.196 61 D CA -0.155 53.955 54.000 0.183 0.000 0.979 61 D CB 0.098 41.009 40.800 0.186 0.000 1.059 61 D HN 0.574 nan 8.370 nan 0.000 0.515 62 L N 2.493 123.800 121.223 0.139 0.000 2.129 62 L HA -0.220 4.120 4.340 0.000 0.000 0.212 62 L C 2.540 179.472 176.870 0.103 0.000 1.087 62 L CA 1.206 56.108 54.840 0.102 0.000 0.757 62 L CB -0.542 41.556 42.059 0.064 0.000 0.896 62 L HN 0.340 nan 8.230 nan 0.000 0.434 63 A N -0.056 122.838 122.820 0.123 0.000 1.972 63 A HA -0.247 4.073 4.320 0.000 0.000 0.219 63 A C 2.133 179.819 177.584 0.170 0.000 1.169 63 A CA 1.622 53.730 52.037 0.120 0.000 0.635 63 A CB -0.601 18.468 19.000 0.115 0.000 0.810 63 A HN 0.437 nan 8.150 nan 0.000 0.446 64 F N 0.081 120.067 119.950 0.060 0.000 2.147 64 F HA 0.054 4.581 4.527 -0.000 0.000 0.291 64 F C 1.645 177.498 175.800 0.089 0.000 1.093 64 F CA 0.999 59.044 58.000 0.076 0.000 1.263 64 F CB -0.464 38.589 39.000 0.089 0.000 1.036 64 F HN 0.094 nan 8.300 nan 0.000 0.481 65 L N 0.882 122.045 121.223 -0.100 0.000 2.129 65 L HA -0.202 4.138 4.340 0.000 0.000 0.212 65 L C 2.416 179.172 176.870 -0.189 0.000 1.087 65 L CA 1.578 56.292 54.840 -0.210 0.000 0.757 65 L CB -1.170 40.875 42.059 -0.024 0.000 0.896 65 L HN 0.164 nan 8.230 nan 0.000 0.434 66 E N -0.502 119.641 120.200 -0.095 0.000 2.072 66 E HA -0.137 4.213 4.350 0.000 0.000 0.191 66 E C 2.367 178.912 176.600 -0.091 0.000 0.985 66 E CA 0.812 57.169 56.400 -0.071 0.000 0.801 66 E CB 0.010 29.697 29.700 -0.022 0.000 0.750 66 E HN 0.409 nan 8.360 nan 0.000 0.452 67 R N 0.637 121.078 120.500 -0.098 0.000 2.052 67 R HA -0.022 4.318 4.340 0.000 0.000 0.224 67 R C 2.543 178.755 176.300 -0.148 0.000 1.165 67 R CA 0.743 56.793 56.100 -0.084 0.000 0.939 67 R CB -1.664 28.625 30.300 -0.018 0.000 0.834 67 R HN 0.120 nan 8.270 nan 0.000 0.435 68 V N 2.177 121.925 119.914 -0.276 0.000 2.310 68 V HA -0.382 3.738 4.120 0.000 0.000 0.254 68 V C 2.174 178.172 176.094 -0.160 0.000 1.078 68 V CA 3.477 65.596 62.300 -0.302 0.000 1.104 68 V CB -1.097 30.327 31.823 -0.665 0.000 0.786 68 V HN 0.750 nan 8.190 nan 0.000 0.469 69 T N -2.727 111.733 114.554 -0.156 0.000 3.118 69 T HA -0.119 4.231 4.350 0.000 0.000 0.269 69 T C 1.140 175.797 174.700 -0.072 0.000 1.166 69 T CA 1.742 63.782 62.100 -0.100 0.000 1.073 69 T CB -0.398 68.407 68.868 -0.105 0.000 0.884 69 T HN 0.792 nan 8.240 nan 0.000 0.550 70 E N -0.278 119.879 120.200 -0.071 0.000 2.572 70 E HA 0.386 4.736 4.350 0.000 0.000 0.220 70 E C 0.271 176.846 176.600 -0.041 0.000 0.945 70 E CA -0.308 56.063 56.400 -0.049 0.000 1.070 70 E CB 0.363 30.038 29.700 -0.042 0.000 1.090 70 E HN 0.445 nan 8.360 nan 0.000 0.506 71 L N 1.011 122.201 121.223 -0.055 0.000 2.476 71 L HA 0.219 4.559 4.340 0.000 0.000 0.264 71 L C 0.992 177.843 176.870 -0.032 0.000 1.224 71 L CA -0.225 54.582 54.840 -0.054 0.000 0.821 71 L CB 0.285 42.282 42.059 -0.104 0.000 1.101 71 L HN 0.106 nan 8.230 nan 0.000 0.488 72 G N -0.275 108.515 108.800 -0.017 0.000 2.448 72 G HA2 0.403 4.363 3.960 0.000 0.000 0.285 72 G HA3 0.403 4.363 3.960 0.000 0.000 0.285 72 G C 0.792 175.703 174.900 0.017 0.000 1.176 72 G CA 0.092 45.194 45.100 0.003 0.000 0.852 72 G HN 0.872 nan 8.290 nan 0.000 0.530 73 A N 1.181 124.015 122.820 0.023 0.000 1.896 73 A HA -0.198 4.122 4.320 0.000 0.000 0.220 73 A C 2.244 179.880 177.584 0.086 0.000 1.206 73 A CA 2.365 54.425 52.037 0.037 0.000 0.647 73 A CB -0.446 18.570 19.000 0.028 0.000 0.828 73 A HN 0.766 nan 8.150 nan 0.000 0.455 74 E N 0.284 120.537 120.200 0.089 0.000 2.153 74 E HA -0.247 4.103 4.350 0.000 0.000 0.194 74 E C 1.721 178.403 176.600 0.138 0.000 0.988 74 E CA 1.712 58.185 56.400 0.121 0.000 0.811 74 E CB -0.621 29.128 29.700 0.081 0.000 0.746 74 E HN 0.814 nan 8.360 nan 0.000 0.466 75 E N 0.521 120.783 120.200 0.103 0.000 2.112 75 E HA -0.090 4.260 4.350 0.000 0.000 0.190 75 E C 1.885 178.558 176.600 0.122 0.000 0.979 75 E CA 0.620 57.091 56.400 0.118 0.000 0.814 75 E CB 0.099 29.810 29.700 0.018 0.000 0.762 75 E HN 0.194 nan 8.360 nan 0.000 0.460 76 N N 0.210 118.946 118.700 0.060 0.000 2.084 76 N HA -0.214 4.526 4.740 0.000 0.000 0.190 76 N C 1.692 177.337 175.510 0.224 0.000 1.030 76 N CA 1.150 54.246 53.050 0.077 0.000 0.849 76 N CB -0.548 37.968 38.487 0.049 0.000 1.012 76 N HN 0.364 nan 8.380 nan 0.000 0.423 77 Y N 1.625 121.966 120.300 0.067 0.000 2.181 77 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 77 Y C 2.816 178.767 175.900 0.085 0.000 1.146 77 Y CA 0.829 58.965 58.100 0.059 0.000 1.164 77 Y CB 0.070 38.552 38.460 0.037 0.000 0.982 77 Y HN 0.001 nan 8.280 nan 0.000 0.515 78 R N -0.753 119.894 120.500 0.244 0.000 2.105 78 R HA -0.226 4.114 4.340 0.000 0.000 0.239 78 R C 1.772 178.153 176.300 0.136 0.000 1.135 78 R CA 2.096 58.267 56.100 0.118 0.000 0.967 78 R CB -0.246 30.144 30.300 0.151 0.000 0.861 78 R HN 0.444 nan 8.270 nan 0.000 0.442 79 H N -1.083 118.034 119.070 0.078 0.000 2.343 79 H HA 0.096 4.652 4.556 -0.000 0.000 0.303 79 H C 2.269 177.629 175.328 0.054 0.000 1.068 79 H CA 1.646 57.732 56.048 0.064 0.000 1.359 79 H CB -0.175 29.642 29.762 0.092 0.000 1.402 79 H HN 0.083 nan 8.280 nan 0.000 0.515 80 S N 0.362 116.195 115.700 0.222 0.000 2.374 80 S HA -0.148 4.322 4.470 0.000 0.000 0.227 80 S C 2.236 176.891 174.600 0.092 0.000 1.037 80 S CA 1.097 59.376 58.200 0.132 0.000 1.024 80 S CB -0.392 62.901 63.200 0.156 0.000 0.861 80 S HN 0.262 nan 8.310 nan 0.000 0.456 81 L N 0.906 122.192 121.223 0.105 0.000 2.127 81 L HA -0.124 4.216 4.340 0.000 0.000 0.211 81 L C 2.528 179.398 176.870 0.001 0.000 1.089 81 L CA 0.948 55.801 54.840 0.023 0.000 0.757 81 L CB -0.540 41.477 42.059 -0.070 0.000 0.899 81 L HN 0.274 nan 8.230 nan 0.000 0.434 82 S N -0.377 115.320 115.700 -0.006 0.000 2.357 82 S HA -0.065 4.405 4.470 0.000 0.000 0.221 82 S C 0.899 175.513 174.600 0.022 0.000 1.031 82 S CA 0.249 58.436 58.200 -0.021 0.000 0.982 82 S CB -0.200 62.952 63.200 -0.079 0.000 0.853 82 S HN 0.117 nan 8.310 nan 0.000 0.458 86 L N 0.874 122.202 121.223 0.176 0.000 2.007 86 L HA 0.181 4.521 4.340 0.000 0.000 0.205 86 L C 1.756 178.728 176.870 0.169 0.000 1.073 86 L CA 1.849 56.771 54.840 0.136 0.000 0.744 86 L CB -0.668 41.449 42.059 0.096 0.000 0.898 86 L HN 0.083 nan 8.230 nan 0.000 0.435 87 F N -0.099 119.888 119.950 0.062 0.000 2.063 87 F HA -0.351 4.176 4.527 -0.000 0.000 0.298 87 F C 2.819 178.693 175.800 0.123 0.000 1.109 87 F CA 2.245 60.288 58.000 0.072 0.000 1.212 87 F CB -0.744 38.279 39.000 0.040 0.000 0.973 87 F HN 0.372 nan 8.300 nan 0.000 0.480 88 H N 0.464 119.692 119.070 0.264 0.000 2.319 88 H HA -0.207 4.349 4.556 0.000 0.000 0.299 88 H C 2.501 177.940 175.328 0.184 0.000 1.092 88 H CA 2.014 58.182 56.048 0.200 0.000 1.302 88 H CB -0.219 29.623 29.762 0.134 0.000 1.373 88 H HN 0.014 nan 8.280 nan 0.000 0.497 89 R N 0.923 121.595 120.500 0.286 0.000 2.117 89 R HA -0.103 4.237 4.340 0.000 0.000 0.243 89 R C 2.484 178.860 176.300 0.126 0.000 1.143 89 R CA 1.802 58.024 56.100 0.204 0.000 0.968 89 R CB -0.973 29.423 30.300 0.161 0.000 0.863 89 R HN 0.257 nan 8.270 nan 0.000 0.444 90 V N -0.421 119.532 119.914 0.065 0.000 2.283 90 V HA -0.194 3.926 4.120 0.000 0.000 0.243 90 V C 2.010 178.147 176.094 0.071 0.000 1.039 90 V CA 1.890 64.189 62.300 -0.001 0.000 1.016 90 V CB -0.819 30.964 31.823 -0.068 0.000 0.650 90 V HN 0.334 nan 8.190 nan 0.000 0.449 91 Y N 0.976 121.254 120.300 -0.037 0.000 2.333 91 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 91 Y C 2.479 178.330 175.900 -0.081 0.000 1.144 91 Y CA 1.903 59.974 58.100 -0.047 0.000 1.228 91 Y CB 0.055 38.492 38.460 -0.039 0.000 0.985 91 Y HN 0.206 nan 8.280 nan 0.000 0.542 92 T N -0.402 114.115 114.554 -0.061 0.000 3.065 92 T HA -0.038 4.312 4.350 0.000 0.000 0.252 92 T C -0.134 174.560 174.700 -0.009 0.000 1.099 92 T CA -0.249 61.773 62.100 -0.130 0.000 1.063 92 T CB -0.498 68.187 68.868 -0.306 0.000 0.948 92 T HN 0.232 nan 8.240 nan 0.000 0.506 93 Y N 2.546 122.791 120.300 -0.092 0.000 3.032 93 Y HA -0.104 4.446 4.550 0.000 0.000 0.344 93 Y C -1.529 174.330 175.900 -0.068 0.000 1.273 93 Y CA -1.383 56.680 58.100 -0.061 0.000 1.588 93 Y CB 0.803 39.233 38.460 -0.051 0.000 1.209 93 Y HN 0.135 nan 8.280 nan 0.000 0.597 94 P HA -0.109 nan 4.420 nan 0.000 0.218 94 P C -0.651 176.475 177.300 -0.291 0.000 1.149 94 P CA 1.618 64.520 63.100 -0.331 0.000 0.817 94 P CB 0.270 31.756 31.700 -0.356 0.000 0.785 95 K N -0.637 119.514 120.400 -0.416 0.000 2.123 95 K HA 0.396 4.716 4.320 0.000 0.000 0.248 95 K C -2.601 174.027 176.600 0.047 0.000 0.969 95 K CA -2.622 53.581 56.287 -0.141 0.000 0.882 95 K CB 0.281 32.721 32.500 -0.099 0.000 1.080 95 K HN -0.211 nan 8.250 nan 0.000 0.441 96 P HA -0.022 nan 4.420 nan 0.000 0.267 96 P C -0.804 176.547 177.300 0.085 0.000 1.205 96 P CA 0.015 63.139 63.100 0.040 0.000 0.765 96 P CB 0.499 32.206 31.700 0.011 0.000 0.828 97 T N 0.031 114.622 114.554 0.062 0.000 2.888 97 T HA 0.685 5.035 4.350 0.000 0.000 0.284 97 T C -0.618 174.078 174.700 -0.006 0.000 1.017 97 T CA -0.783 61.336 62.100 0.031 0.000 1.022 97 T CB 0.955 69.822 68.868 -0.002 0.000 1.013 97 T HN 0.036 nan 8.240 nan 0.000 0.465 98 V N 1.492 121.396 119.914 -0.017 0.000 2.569 98 V HA 0.723 4.843 4.120 0.000 0.000 0.301 98 V C 0.156 176.233 176.094 -0.028 0.000 1.044 98 V CA -1.187 61.098 62.300 -0.025 0.000 0.874 98 V CB 1.430 33.240 31.823 -0.022 0.000 1.002 98 V HN 1.330 nan 8.190 nan 0.000 0.424 99 A N 3.564 126.358 122.820 -0.043 0.000 2.320 99 A HA 0.819 5.139 4.320 0.000 0.000 0.287 99 A C 0.434 177.965 177.584 -0.089 0.000 1.181 99 A CA -0.001 52.006 52.037 -0.049 0.000 0.831 99 A CB 0.807 19.706 19.000 -0.169 0.000 1.102 99 A HN 1.472 nan 8.150 nan 0.000 0.513 100 A N 3.188 126.011 122.820 0.004 0.000 2.540 100 A HA 0.517 4.837 4.320 0.000 0.000 0.340 100 A C -0.112 177.484 177.584 0.019 0.000 1.424 100 A CA -0.399 51.634 52.037 -0.007 0.000 0.940 100 A CB -0.108 18.900 19.000 0.014 0.000 1.149 100 A HN 0.926 nan 8.150 nan 0.000 0.505 101 V N 5.195 125.002 119.914 -0.179 0.000 2.266 101 V HA -0.061 4.059 4.120 0.000 0.000 0.240 101 V C 1.560 177.651 176.094 -0.006 0.000 1.225 101 V CA 0.321 62.488 62.300 -0.221 0.000 1.237 101 V CB -1.305 30.312 31.823 -0.343 0.000 1.343 101 V HN 1.000 nan 8.190 nan 0.000 0.496 102 N N 3.476 122.249 118.700 0.121 0.000 2.084 102 N HA -0.054 4.687 4.740 0.000 0.000 0.190 102 N C 0.864 176.420 175.510 0.077 0.000 1.030 102 N CA 1.434 54.540 53.050 0.094 0.000 0.849 102 N CB 0.353 38.911 38.487 0.118 0.000 1.012 102 N HN 0.547 nan 8.380 nan 0.000 0.423 103 G N -0.052 108.815 108.800 0.113 0.000 3.243 103 G HA2 0.542 4.502 3.960 0.000 0.000 0.248 103 G HA3 0.542 4.502 3.960 0.000 0.000 0.248 103 G C -2.968 171.978 174.900 0.078 0.000 1.267 103 G CA -1.182 43.965 45.100 0.079 0.000 0.906 103 G HN 0.004 nan 8.290 nan 0.000 0.592 104 P HA 0.379 nan 4.420 nan 0.000 0.266 104 P C -0.728 176.620 177.300 0.079 0.000 1.195 104 P CA 0.371 63.495 63.100 0.041 0.000 0.768 104 P CB 1.171 32.889 31.700 0.030 0.000 0.838 105 A N 2.864 125.700 122.820 0.026 0.000 2.457 105 A HA 0.560 4.880 4.320 0.000 0.000 0.283 105 A C -1.109 176.443 177.584 -0.055 0.000 1.166 105 A CA -0.457 51.608 52.037 0.047 0.000 0.740 105 A CB 0.697 19.681 19.000 -0.026 0.000 1.181 105 A HN 0.295 nan 8.150 nan 0.000 0.446 106 V N 2.119 122.022 119.914 -0.019 0.000 2.588 106 V HA 0.763 4.883 4.120 0.000 0.000 0.304 106 V C 0.933 177.022 176.094 -0.008 0.000 1.042 106 V CA 0.534 62.799 62.300 -0.058 0.000 0.877 106 V CB 0.647 32.463 31.823 -0.011 0.000 0.996 106 V HN 2.456 nan 8.190 nan 0.000 0.425 107 A N 4.243 127.045 122.820 -0.029 0.000 5.479 107 A HA -0.188 4.132 4.320 0.000 0.000 0.301 107 A C 1.933 179.611 177.584 0.158 0.000 1.961 107 A CA 1.844 53.944 52.037 0.106 0.000 0.716 107 A CB -1.976 17.103 19.000 0.131 0.000 1.266 107 A HN 2.200 nan 8.150 nan 0.000 0.372 108 G N -1.331 107.566 108.800 0.161 0.000 2.783 108 G HA2 -0.099 3.861 3.960 0.000 0.000 0.225 108 G HA3 -0.099 3.861 3.960 0.000 0.000 0.225 108 G C 2.120 177.134 174.900 0.191 0.000 1.191 108 G CA 3.077 48.305 45.100 0.213 0.000 0.774 108 G HN 2.330 nan 8.290 nan 0.000 0.632 109 G N 0.900 109.771 108.800 0.118 0.000 2.442 109 G HA2 0.029 3.989 3.960 0.000 0.000 0.219 109 G HA3 0.029 3.989 3.960 0.000 0.000 0.219 109 G C 2.088 177.087 174.900 0.166 0.000 1.141 109 G CA 1.675 46.866 45.100 0.152 0.000 0.763 109 G HN 0.897 nan 8.290 nan 0.000 0.554 110 A N 0.785 123.644 122.820 0.066 0.000 1.908 110 A HA 0.124 4.444 4.320 0.000 0.000 0.218 110 A C 2.688 180.399 177.584 0.211 0.000 1.181 110 A CA 2.182 54.184 52.037 -0.059 0.000 0.627 110 A CB -0.980 17.686 19.000 -0.557 0.000 0.818 110 A HN 0.534 nan 8.150 nan 0.000 0.445 111 G N -0.660 108.379 108.800 0.398 0.000 2.394 111 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 111 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 111 G C 1.525 176.482 174.900 0.095 0.000 1.165 111 G CA 0.746 46.145 45.100 0.498 0.000 0.784 111 G HN 0.400 nan 8.290 nan 0.000 0.535 112 L N 0.757 121.895 121.223 -0.143 0.000 2.043 112 L HA -0.124 4.216 4.340 0.000 0.000 0.212 112 L C 3.083 179.929 176.870 -0.039 0.000 1.075 112 L CA 1.987 56.651 54.840 -0.292 0.000 0.752 112 L CB -0.485 41.488 42.059 -0.143 0.000 0.891 112 L HN 0.330 nan 8.230 nan 0.000 0.432 113 A N -0.376 122.466 122.820 0.036 0.000 1.898 113 A HA -0.227 4.093 4.320 0.000 0.000 0.216 113 A C 2.104 179.657 177.584 -0.051 0.000 1.181 113 A CA 1.450 53.412 52.037 -0.125 0.000 0.620 113 A CB -0.689 18.060 19.000 -0.419 0.000 0.819 113 A HN 0.436 nan 8.150 nan 0.000 0.442 114 L N -0.294 120.955 121.223 0.044 0.000 2.191 114 L HA -0.012 4.328 4.340 0.000 0.000 0.212 114 L C 2.509 179.461 176.870 0.136 0.000 1.103 114 L CA 1.717 56.617 54.840 0.102 0.000 0.769 114 L CB -0.436 41.730 42.059 0.178 0.000 0.908 114 L HN 0.335 nan 8.230 nan 0.000 0.438 115 A N -1.828 121.064 122.820 0.119 0.000 2.216 115 A HA -0.037 4.283 4.320 0.000 0.000 0.214 115 A C 1.284 178.973 177.584 0.175 0.000 1.160 115 A CA 0.457 52.628 52.037 0.223 0.000 0.725 115 A CB -1.203 17.840 19.000 0.072 0.000 0.784 115 A HN 0.457 nan 8.150 nan 0.000 0.472 116 C N -0.002 119.336 119.300 0.064 0.000 2.520 116 C HA 0.210 4.670 4.460 0.000 0.000 0.376 116 C C 1.584 176.571 174.990 -0.007 0.000 1.268 116 C CA -0.530 58.493 59.018 0.008 0.000 2.414 116 C CB 0.461 28.189 27.740 -0.019 0.000 2.521 116 C HN 0.615 nan 8.230 nan 0.000 0.618 117 D N 0.435 120.810 120.400 -0.042 0.000 2.106 117 D HA -0.050 4.590 4.640 0.000 0.000 0.191 117 D C 0.285 176.563 176.300 -0.037 0.000 0.997 117 D CA 1.589 55.551 54.000 -0.063 0.000 0.834 117 D CB 0.076 40.843 40.800 -0.055 0.000 0.956 117 D HN 0.442 nan 8.370 nan 0.000 0.448 118 L N -0.794 120.411 121.223 -0.030 0.000 2.350 118 L HA 0.514 4.854 4.340 0.000 0.000 0.260 118 L C -0.838 176.008 176.870 -0.040 0.000 1.015 118 L CA -0.894 53.929 54.840 -0.028 0.000 0.821 118 L CB 3.082 45.126 42.059 -0.026 0.000 1.370 118 L HN -0.374 nan 8.230 nan 0.000 0.416 119 V N 1.668 121.554 119.914 -0.047 0.000 2.638 119 V HA 0.596 4.716 4.120 0.000 0.000 0.306 119 V C -0.266 175.786 176.094 -0.070 0.000 1.052 119 V CA -0.547 61.707 62.300 -0.078 0.000 0.885 119 V CB 2.204 33.970 31.823 -0.094 0.000 0.999 119 V HN 0.473 nan 8.190 nan 0.000 0.424 123 E N 1.886 122.082 120.200 -0.006 0.000 2.393 123 E HA -0.207 4.144 4.350 0.000 0.000 0.201 123 E C 0.339 176.937 176.600 -0.004 0.000 1.025 123 E CA 1.342 57.739 56.400 -0.005 0.000 0.856 123 E CB 0.306 30.005 29.700 -0.002 0.000 0.771 123 E HN 0.531 nan 8.360 nan 0.000 0.526 124 E N -0.606 119.593 120.200 -0.001 0.000 2.562 124 E HA 0.215 4.565 4.350 0.000 0.000 0.214 124 E C -0.050 176.550 176.600 -0.000 0.000 0.979 124 E CA -0.125 56.276 56.400 0.001 0.000 1.002 124 E CB 1.077 30.781 29.700 0.006 0.000 1.048 124 E HN 0.190 nan 8.360 nan 0.000 0.488 125 A N 1.575 124.392 122.820 -0.006 0.000 2.296 125 A HA 0.480 4.800 4.320 0.000 0.000 0.264 125 A C 0.239 177.811 177.584 -0.019 0.000 1.097 125 A CA -0.148 51.883 52.037 -0.009 0.000 0.811 125 A CB 0.653 19.642 19.000 -0.018 0.000 1.072 125 A HN 0.015 nan 8.150 nan 0.000 0.495 126 R N -1.039 119.447 120.500 -0.023 0.000 2.854 126 R HA 0.703 5.043 4.340 0.000 0.000 0.271 126 R C -1.955 174.308 176.300 -0.062 0.000 0.994 126 R CA -0.790 55.290 56.100 -0.034 0.000 0.945 126 R CB 1.907 32.194 30.300 -0.022 0.000 1.194 126 R HN 0.581 nan 8.270 nan 0.000 0.476 127 L N -0.319 120.853 121.223 -0.085 0.000 2.472 127 L HA 0.778 5.119 4.340 0.000 0.000 0.260 127 L C -1.202 175.548 176.870 -0.199 0.000 0.963 127 L CA -0.000 54.746 54.840 -0.156 0.000 0.829 127 L CB 2.483 44.453 42.059 -0.149 0.000 1.348 127 L HN 0.770 nan 8.230 nan 0.000 0.408 128 G N 2.249 110.832 108.800 -0.362 0.000 2.596 128 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 128 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 128 G C -2.328 172.271 174.900 -0.502 0.000 1.513 128 G CA -0.546 44.346 45.100 -0.347 0.000 0.851 128 G HN 0.353 nan 8.290 nan 0.000 0.548 129 Y N 1.691 122.020 120.300 0.048 0.000 2.593 129 Y HA 0.380 4.930 4.550 0.000 0.000 0.331 129 Y C 1.648 177.587 175.900 0.065 0.000 0.986 129 Y CA -0.274 57.862 58.100 0.060 0.000 1.262 129 Y CB 1.607 40.097 38.460 0.050 0.000 1.098 129 Y HN 0.606 nan 8.280 nan 0.000 0.506 130 T N -2.710 111.933 114.554 0.148 0.000 3.107 130 T HA 0.026 4.376 4.350 0.000 0.000 0.249 130 T C 1.200 175.998 174.700 0.164 0.000 1.096 130 T CA 0.213 62.391 62.100 0.131 0.000 1.012 130 T CB 0.060 68.984 68.868 0.094 0.000 0.977 130 T HN 0.376 nan 8.240 nan 0.000 0.527 131 E N 2.171 122.502 120.200 0.218 0.000 2.113 131 E HA -0.214 4.137 4.350 0.000 0.000 0.210 131 E C 2.414 179.135 176.600 0.203 0.000 1.040 131 E CA 1.973 58.544 56.400 0.285 0.000 0.847 131 E CB -1.072 28.788 29.700 0.265 0.000 0.755 131 E HN 0.621 nan 8.360 nan 0.000 0.459 132 V N -0.431 119.566 119.914 0.137 0.000 2.469 132 V HA -0.262 3.858 4.120 0.000 0.000 0.251 132 V C 1.843 177.966 176.094 0.048 0.000 1.064 132 V CA 1.852 64.201 62.300 0.082 0.000 1.066 132 V CB -0.565 31.295 31.823 0.063 0.000 0.667 132 V HN 0.117 nan 8.190 nan 0.000 0.461 133 K N 0.149 120.582 120.400 0.054 0.000 2.160 133 K HA -0.038 4.282 4.320 0.000 0.000 0.206 133 K C 1.966 178.564 176.600 -0.003 0.000 1.047 133 K CA 2.129 58.433 56.287 0.028 0.000 0.930 133 K CB -0.203 32.321 32.500 0.039 0.000 0.720 133 K HN 0.610 nan 8.250 nan 0.000 0.450 134 I N -1.402 119.157 120.570 -0.019 0.000 4.139 134 I HA 0.057 4.227 4.170 0.000 0.000 0.335 134 I C 0.525 176.527 176.117 -0.191 0.000 1.327 134 I CA 0.415 61.652 61.300 -0.105 0.000 1.112 134 I CB 0.781 38.701 38.000 -0.133 0.000 1.058 134 I HN 0.313 nan 8.210 nan 0.000 0.396 135 G N 0.518 109.244 108.800 -0.123 0.000 2.205 135 G HA2 -0.203 3.757 3.960 0.000 0.000 0.180 135 G HA3 -0.203 3.757 3.960 0.000 0.000 0.180 135 G C 0.148 175.019 174.900 -0.048 0.000 1.004 135 G CA -0.515 44.510 45.100 -0.126 0.000 0.670 135 G HN 0.263 nan 8.290 nan 0.000 0.496 136 F N -0.216 119.751 119.950 0.029 0.000 2.380 136 F HA 0.679 5.206 4.527 -0.000 0.000 0.319 136 F C 0.625 176.443 175.800 0.030 0.000 1.113 136 F CA -1.269 56.755 58.000 0.040 0.000 1.056 136 F CB 1.894 40.937 39.000 0.072 0.000 1.289 136 F HN -0.073 nan 8.300 nan 0.000 0.515 137 V N 1.190 121.255 119.914 0.252 0.000 2.531 137 V HA 0.330 4.450 4.120 0.000 0.000 0.301 137 V C -0.006 176.111 176.094 0.038 0.000 1.034 137 V CA -0.898 61.465 62.300 0.105 0.000 0.865 137 V CB 1.555 33.410 31.823 0.053 0.000 0.995 137 V HN 0.847 nan 8.190 nan 0.000 0.424 138 A N 3.678 126.516 122.820 0.031 0.000 2.604 138 A HA 0.494 4.814 4.320 0.000 0.000 0.248 138 A C 1.821 179.346 177.584 -0.098 0.000 1.466 138 A CA 0.652 52.681 52.037 -0.014 0.000 1.222 138 A CB -0.526 18.486 19.000 0.020 0.000 0.945 138 A HN 1.243 nan 8.150 nan 0.000 0.600 139 A N 0.332 123.090 122.820 -0.102 0.000 1.869 139 A HA -0.195 4.125 4.320 0.000 0.000 0.218 139 A C 1.966 179.435 177.584 -0.192 0.000 1.203 139 A CA 1.781 53.742 52.037 -0.126 0.000 0.638 139 A CB -0.647 18.290 19.000 -0.105 0.000 0.831 139 A HN 0.613 nan 8.150 nan 0.000 0.450 140 L N -0.312 120.737 121.223 -0.290 0.000 2.187 140 L HA -0.197 4.143 4.340 0.000 0.000 0.213 140 L C 2.425 179.053 176.870 -0.403 0.000 1.100 140 L CA 1.185 55.756 54.840 -0.448 0.000 0.765 140 L CB -0.478 41.067 42.059 -0.857 0.000 0.904 140 L HN 0.331 nan 8.230 nan 0.000 0.437 141 V N -1.787 117.954 119.914 -0.289 0.000 2.407 141 V HA -0.171 3.949 4.120 0.000 0.000 0.245 141 V C 2.443 178.421 176.094 -0.195 0.000 1.041 141 V CA 1.525 63.733 62.300 -0.153 0.000 1.040 141 V CB -0.384 31.360 31.823 -0.132 0.000 0.671 141 V HN 0.363 nan 8.190 nan 0.000 0.455 142 S N 0.882 116.463 115.700 -0.198 0.000 2.389 142 S HA -0.249 4.221 4.470 0.000 0.000 0.231 142 S C 2.069 176.579 174.600 -0.150 0.000 1.052 142 S CA 1.795 59.893 58.200 -0.170 0.000 1.053 142 S CB -0.632 62.489 63.200 -0.131 0.000 0.886 142 S HN 0.409 nan 8.310 nan 0.000 0.456 143 V N 1.875 121.696 119.914 -0.156 0.000 2.282 143 V HA -0.237 3.883 4.120 0.000 0.000 0.249 143 V C 2.093 178.069 176.094 -0.196 0.000 1.057 143 V CA 1.997 64.204 62.300 -0.155 0.000 1.032 143 V CB -0.683 31.044 31.823 -0.161 0.000 0.645 143 V HN 0.470 nan 8.190 nan 0.000 0.447 144 I N -1.223 119.198 120.570 -0.248 0.000 2.333 144 I HA -0.142 4.028 4.170 0.000 0.000 0.246 144 I C 2.315 178.355 176.117 -0.127 0.000 1.106 144 I CA 0.784 61.910 61.300 -0.291 0.000 1.411 144 I CB -0.279 37.529 38.000 -0.322 0.000 1.082 144 I HN 0.265 nan 8.210 nan 0.000 0.420 145 L N 1.079 122.223 121.223 -0.131 0.000 2.043 145 L HA -0.186 4.154 4.340 0.000 0.000 0.212 145 L C 2.607 179.432 176.870 -0.076 0.000 1.075 145 L CA 1.977 56.748 54.840 -0.115 0.000 0.752 145 L CB -0.628 41.307 42.059 -0.208 0.000 0.891 145 L HN 0.247 nan 8.230 nan 0.000 0.432 146 V N -2.976 116.891 119.914 -0.079 0.000 2.688 146 V HA -0.239 3.881 4.120 0.000 0.000 0.256 146 V C 2.410 178.487 176.094 -0.028 0.000 1.084 146 V CA 1.804 64.073 62.300 -0.052 0.000 1.103 146 V CB -1.062 30.731 31.823 -0.051 0.000 0.688 146 V HN 0.462 nan 8.190 nan 0.000 0.480 147 R N 0.364 120.852 120.500 -0.019 0.000 2.246 147 R HA 0.378 4.718 4.340 0.000 0.000 0.199 147 R C 2.287 178.603 176.300 0.027 0.000 0.984 147 R CA 0.943 57.052 56.100 0.015 0.000 1.015 147 R CB -0.150 30.181 30.300 0.052 0.000 0.930 147 R HN 0.600 nan 8.270 nan 0.000 0.475 148 A N 0.907 123.739 122.820 0.019 0.000 1.997 148 A HA 0.111 4.431 4.320 0.000 0.000 0.212 148 A C 0.996 178.588 177.584 0.014 0.000 1.178 148 A CA 0.499 52.553 52.037 0.028 0.000 0.698 148 A CB 0.330 19.351 19.000 0.036 0.000 0.842 148 A HN 0.112 nan 8.150 nan 0.000 0.458 149 V N -4.402 115.513 119.914 0.001 0.000 3.160 149 V HA 0.844 4.964 4.120 0.000 0.000 0.310 149 V C 0.311 176.401 176.094 -0.005 0.000 1.181 149 V CA -0.538 61.762 62.300 0.001 0.000 1.047 149 V CB 0.875 32.700 31.823 0.004 0.000 1.068 149 V HN 0.555 nan 8.190 nan 0.000 0.441 150 G N 0.271 109.070 108.800 -0.002 0.000 2.594 150 G HA2 0.285 4.246 3.960 0.000 0.000 0.243 150 G HA3 0.285 4.246 3.960 0.000 0.000 0.243 150 G C 0.527 175.421 174.900 -0.009 0.000 1.229 150 G CA 0.543 45.641 45.100 -0.004 0.000 0.843 150 G HN 1.143 nan 8.290 nan 0.000 0.578 151 E N 0.709 120.902 120.200 -0.011 0.000 2.070 151 E HA -0.204 4.146 4.350 0.000 0.000 0.197 151 E C 1.913 178.507 176.600 -0.011 0.000 1.004 151 E CA 1.289 57.681 56.400 -0.014 0.000 0.805 151 E CB -0.075 29.617 29.700 -0.013 0.000 0.744 151 E HN 0.430 nan 8.360 nan 0.000 0.451 152 K N -0.043 120.354 120.400 -0.005 0.000 2.152 152 K HA -0.105 4.215 4.320 0.000 0.000 0.206 152 K C 2.012 178.613 176.600 0.002 0.000 1.048 152 K CA 1.020 57.306 56.287 -0.001 0.000 0.933 152 K CB -0.289 32.212 32.500 0.001 0.000 0.721 152 K HN 0.225 nan 8.250 nan 0.000 0.447 153 A N 1.116 123.937 122.820 0.002 0.000 1.970 153 A HA 0.063 4.383 4.320 0.000 0.000 0.216 153 A C 2.367 179.954 177.584 0.004 0.000 1.170 153 A CA 1.429 53.471 52.037 0.008 0.000 0.645 153 A CB -0.319 18.687 19.000 0.010 0.000 0.816 153 A HN 0.264 nan 8.150 nan 0.000 0.447 154 A N 0.304 123.117 122.820 -0.013 0.000 1.858 154 A HA -0.129 4.191 4.320 0.000 0.000 0.216 154 A C 2.106 179.676 177.584 -0.023 0.000 1.190 154 A CA 1.680 53.697 52.037 -0.034 0.000 0.617 154 A CB -0.399 18.572 19.000 -0.048 0.000 0.827 154 A HN 0.337 nan 8.150 nan 0.000 0.443 155 K N 0.011 120.403 120.400 -0.013 0.000 2.044 155 K HA -0.208 4.112 4.320 0.000 0.000 0.210 155 K C 1.766 178.371 176.600 0.009 0.000 1.049 155 K CA 1.577 57.861 56.287 -0.005 0.000 0.927 155 K CB -0.665 31.833 32.500 -0.003 0.000 0.713 155 K HN 0.582 nan 8.250 nan 0.000 0.443 156 D N 1.215 121.623 120.400 0.014 0.000 2.120 156 D HA -0.173 4.467 4.640 0.000 0.000 0.191 156 D C 2.133 178.458 176.300 0.043 0.000 0.994 156 D CA 1.421 55.437 54.000 0.025 0.000 0.838 156 D CB -0.356 40.459 40.800 0.026 0.000 0.976 156 D HN 0.077 nan 8.370 nan 0.000 0.447 157 L N -0.089 121.168 121.223 0.057 0.000 2.043 157 L HA -0.190 4.150 4.340 0.000 0.000 0.212 157 L C 2.723 179.663 176.870 0.116 0.000 1.075 157 L CA 0.880 55.785 54.840 0.109 0.000 0.752 157 L CB -0.339 41.811 42.059 0.152 0.000 0.891 157 L HN 0.174 nan 8.230 nan 0.000 0.432 158 L N -1.246 120.010 121.223 0.055 0.000 2.270 158 L HA -0.080 4.260 4.340 0.000 0.000 0.210 158 L C 2.237 179.137 176.870 0.050 0.000 1.104 158 L CA 0.497 55.367 54.840 0.049 0.000 0.804 158 L CB -0.187 41.864 42.059 -0.012 0.000 0.937 158 L HN 0.281 nan 8.230 nan 0.000 0.450 159 L N -0.567 120.678 121.223 0.037 0.000 2.249 159 L HA -0.052 4.288 4.340 0.000 0.000 0.207 159 L C 2.714 179.606 176.870 0.036 0.000 1.090 159 L CA 1.453 56.311 54.840 0.031 0.000 0.802 159 L CB -0.610 41.461 42.059 0.019 0.000 0.947 159 L HN 0.371 nan 8.230 nan 0.000 0.453 160 T N -3.811 110.768 114.554 0.043 0.000 3.009 160 T HA 0.106 4.456 4.350 0.000 0.000 0.258 160 T C 1.595 176.326 174.700 0.051 0.000 1.063 160 T CA 0.724 62.849 62.100 0.040 0.000 1.139 160 T CB 0.215 69.106 68.868 0.037 0.000 0.890 160 T HN 0.397 nan 8.240 nan 0.000 0.471 161 G N 2.907 111.750 108.800 0.073 0.000 2.148 161 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 161 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 161 G C 0.221 175.162 174.900 0.067 0.000 0.981 161 G CA 0.276 45.429 45.100 0.088 0.000 0.670 161 G HN 1.062 nan 8.290 nan 0.000 0.528 162 R N -0.397 120.137 120.500 0.057 0.000 2.801 162 R HA 0.580 4.920 4.340 0.000 0.000 0.273 162 R C -0.029 176.286 176.300 0.026 0.000 1.080 162 R CA -0.377 55.745 56.100 0.037 0.000 1.197 162 R CB 0.549 30.869 30.300 0.032 0.000 1.109 162 R HN 0.253 nan 8.270 nan 0.000 0.535 163 L N 2.238 123.466 121.223 0.008 0.000 2.296 163 L HA 0.358 4.698 4.340 0.000 0.000 0.286 163 L C 0.239 177.105 176.870 -0.006 0.000 1.023 163 L CA -1.227 53.605 54.840 -0.014 0.000 0.812 163 L CB 1.626 43.673 42.059 -0.019 0.000 1.223 163 L HN 0.563 nan 8.230 nan 0.000 0.421 164 V N 0.020 119.928 119.914 -0.010 0.000 2.997 164 V HA 0.537 4.657 4.120 0.000 0.000 0.311 164 V C -0.064 176.023 176.094 -0.011 0.000 1.066 164 V CA -0.796 61.504 62.300 -0.000 0.000 1.039 164 V CB 1.521 33.353 31.823 0.015 0.000 1.081 164 V HN 0.764 nan 8.190 nan 0.000 0.467 165 E N 0.765 120.961 120.200 -0.006 0.000 2.235 165 E HA 0.601 4.951 4.350 0.000 0.000 0.265 165 E C 1.084 177.677 176.600 -0.010 0.000 0.940 165 E CA -0.458 55.936 56.400 -0.010 0.000 0.819 165 E CB 2.083 31.780 29.700 -0.005 0.000 1.206 165 E HN 0.847 nan 8.360 nan 0.000 0.409 166 A N 2.136 124.947 122.820 -0.015 0.000 1.969 166 A HA -0.342 3.978 4.320 0.000 0.000 0.223 166 A C 2.076 179.654 177.584 -0.009 0.000 1.218 166 A CA 2.442 54.469 52.037 -0.016 0.000 0.667 166 A CB -0.587 18.404 19.000 -0.016 0.000 0.826 166 A HN 0.712 nan 8.150 nan 0.000 0.472 167 R N -0.752 119.745 120.500 -0.005 0.000 2.073 167 R HA -0.178 4.162 4.340 0.000 0.000 0.234 167 R C 2.331 178.632 176.300 0.001 0.000 1.134 167 R CA 1.901 57.999 56.100 -0.002 0.000 0.952 167 R CB -0.283 30.017 30.300 -0.000 0.000 0.850 167 R HN 0.773 nan 8.270 nan 0.000 0.433 168 E N -0.467 119.734 120.200 0.002 0.000 2.072 168 E HA -0.122 4.228 4.350 0.000 0.000 0.190 168 E C 1.808 178.413 176.600 0.009 0.000 0.982 168 E CA 0.854 57.258 56.400 0.007 0.000 0.803 168 E CB -0.059 29.647 29.700 0.010 0.000 0.755 168 E HN 0.446 nan 8.360 nan 0.000 0.453 169 A N 1.696 124.519 122.820 0.006 0.000 1.917 169 A HA -0.279 4.041 4.320 0.000 0.000 0.219 169 A C 2.104 179.691 177.584 0.006 0.000 1.182 169 A CA 2.007 54.048 52.037 0.008 0.000 0.633 169 A CB -0.518 18.477 19.000 -0.008 0.000 0.819 169 A HN 0.213 nan 8.150 nan 0.000 0.448 170 K N -0.630 119.770 120.400 -0.000 0.000 2.031 170 K HA 0.039 4.359 4.320 0.000 0.000 0.205 170 K C 2.212 178.814 176.600 0.004 0.000 1.049 170 K CA 1.052 57.338 56.287 -0.001 0.000 0.939 170 K CB -0.374 32.123 32.500 -0.005 0.000 0.717 170 K HN 0.317 nan 8.250 nan 0.000 0.438 171 A N 1.496 124.319 122.820 0.005 0.000 1.958 171 A HA -0.177 4.143 4.320 0.000 0.000 0.221 171 A C 2.065 179.654 177.584 0.009 0.000 1.178 171 A CA 1.567 53.608 52.037 0.006 0.000 0.642 171 A CB -0.657 18.347 19.000 0.007 0.000 0.816 171 A HN 0.373 nan 8.150 nan 0.000 0.453 172 L N -2.133 119.098 121.223 0.013 0.000 2.341 172 L HA 0.172 4.512 4.340 0.000 0.000 0.214 172 L C 1.673 178.553 176.870 0.017 0.000 1.115 172 L CA 0.646 55.496 54.840 0.017 0.000 0.820 172 L CB -0.158 41.917 42.059 0.025 0.000 0.944 172 L HN 0.637 nan 8.230 nan 0.000 0.452 173 G N -0.521 108.288 108.800 0.015 0.000 2.135 173 G HA2 -0.220 3.740 3.960 0.000 0.000 0.183 173 G HA3 -0.220 3.740 3.960 0.000 0.000 0.183 173 G C 0.586 175.500 174.900 0.022 0.000 1.004 173 G CA -0.000 45.109 45.100 0.015 0.000 0.677 173 G HN 0.230 nan 8.290 nan 0.000 0.512 174 L N -0.464 120.775 121.223 0.026 0.000 2.249 174 L HA 0.343 4.683 4.340 0.000 0.000 0.207 174 L C 1.365 178.242 176.870 0.013 0.000 1.090 174 L CA 1.256 56.119 54.840 0.038 0.000 0.802 174 L CB 0.204 42.298 42.059 0.059 0.000 0.947 174 L HN 0.463 nan 8.230 nan 0.000 0.453 175 V N -4.899 115.014 119.914 -0.003 0.000 2.876 175 V HA 0.417 4.537 4.120 0.000 0.000 0.312 175 V C -0.101 175.984 176.094 -0.016 0.000 1.085 175 V CA -0.855 61.432 62.300 -0.022 0.000 0.945 175 V CB 1.817 33.617 31.823 -0.039 0.000 1.017 175 V HN -0.012 nan 8.190 nan 0.000 0.428 176 N N 1.152 119.840 118.700 -0.021 0.000 2.220 176 N HA 0.220 4.960 4.740 0.000 0.000 0.182 176 N C 0.411 175.912 175.510 -0.015 0.000 1.023 176 N CA 0.717 53.758 53.050 -0.015 0.000 0.856 176 N CB 0.026 38.503 38.487 -0.016 0.000 0.997 176 N HN 0.685 nan 8.380 nan 0.000 0.429 177 R N -0.430 120.058 120.500 -0.021 0.000 2.837 177 R HA 0.558 4.898 4.340 0.000 0.000 0.271 177 R C -1.307 174.981 176.300 -0.021 0.000 0.993 177 R CA -0.505 55.585 56.100 -0.017 0.000 0.931 177 R CB 2.135 32.426 30.300 -0.015 0.000 1.206 177 R HN -0.057 nan 8.270 nan 0.000 0.474 178 I N 1.723 122.284 120.570 -0.015 0.000 2.410 178 I HA 0.492 4.662 4.170 0.000 0.000 0.286 178 I C -0.337 175.774 176.117 -0.010 0.000 1.009 178 I CA -0.816 60.474 61.300 -0.015 0.000 1.111 178 I CB 1.996 39.989 38.000 -0.012 0.000 1.262 178 I HN 0.605 nan 8.210 nan 0.000 0.443 179 A N 8.931 131.745 122.820 -0.010 0.000 2.310 179 A HA 0.717 5.037 4.320 0.000 0.000 0.299 179 A C -2.399 175.184 177.584 -0.001 0.000 1.147 179 A CA -1.564 50.470 52.037 -0.004 0.000 0.818 179 A CB 0.160 19.158 19.000 -0.002 0.000 1.096 179 A HN 0.433 nan 8.150 nan 0.000 0.495 180 P HA 0.106 nan 4.420 nan 0.000 0.267 180 P C -2.644 174.659 177.300 0.006 0.000 1.200 180 P CA -0.933 62.169 63.100 0.003 0.000 0.772 180 P CB -0.333 31.370 31.700 0.005 0.000 0.855 181 P HA -0.081 nan 4.420 nan 0.000 0.253 181 P C 0.836 178.143 177.300 0.012 0.000 1.159 181 P CA 1.205 64.311 63.100 0.009 0.000 0.779 181 P CB -0.386 31.319 31.700 0.008 0.000 0.745 182 G N 4.046 112.856 108.800 0.016 0.000 4.241 182 G HA2 -0.117 3.843 3.960 0.000 0.000 0.193 182 G HA3 -0.117 3.843 3.960 0.000 0.000 0.193 182 G C -0.376 174.539 174.900 0.025 0.000 1.789 182 G CA -0.465 44.647 45.100 0.020 0.000 1.025 182 G HN 0.436 nan 8.290 nan 0.000 0.346 183 K N 1.433 121.846 120.400 0.022 0.000 2.842 183 K HA 0.760 5.080 4.320 0.000 0.000 0.176 183 K C 0.911 177.523 176.600 0.020 0.000 1.080 183 K CA 0.418 56.721 56.287 0.026 0.000 0.954 183 K CB 1.163 33.679 32.500 0.026 0.000 1.203 183 K HN 0.454 nan 8.250 nan 0.000 0.611 184 A N 1.226 124.058 122.820 0.020 0.000 1.930 184 A HA -0.143 4.177 4.320 0.000 0.000 0.217 184 A C 1.779 179.368 177.584 0.008 0.000 1.175 184 A CA 1.233 53.275 52.037 0.008 0.000 0.627 184 A CB -0.256 18.748 19.000 0.006 0.000 0.815 184 A HN 0.516 nan 8.150 nan 0.000 0.443 185 L N 0.437 121.673 121.223 0.021 0.000 1.976 185 L HA -0.176 4.165 4.340 0.000 0.000 0.209 185 L C 2.282 179.159 176.870 0.012 0.000 1.071 185 L CA 2.828 57.675 54.840 0.012 0.000 0.746 185 L CB -1.040 41.036 42.059 0.030 0.000 0.890 185 L HN 0.622 nan 8.230 nan 0.000 0.432 186 E N -0.514 119.701 120.200 0.024 0.000 2.086 186 E HA -0.364 3.986 4.350 0.000 0.000 0.200 186 E C 2.131 178.739 176.600 0.014 0.000 1.012 186 E CA 2.010 58.424 56.400 0.023 0.000 0.812 186 E CB -0.256 29.460 29.700 0.025 0.000 0.743 186 E HN 0.720 nan 8.360 nan 0.000 0.453 187 E N -0.362 119.843 120.200 0.009 0.000 2.106 187 E HA -0.159 4.191 4.350 0.000 0.000 0.192 187 E C 1.875 178.474 176.600 -0.002 0.000 0.984 187 E CA 1.069 57.471 56.400 0.003 0.000 0.806 187 E CB -0.163 29.537 29.700 0.000 0.000 0.750 187 E HN 0.377 nan 8.360 nan 0.000 0.458 188 A N 1.165 123.982 122.820 -0.006 0.000 1.898 188 A HA -0.170 4.150 4.320 0.000 0.000 0.216 188 A C 2.018 179.597 177.584 -0.008 0.000 1.181 188 A CA 1.500 53.529 52.037 -0.013 0.000 0.620 188 A CB -0.336 18.651 19.000 -0.021 0.000 0.819 188 A HN 0.127 nan 8.150 nan 0.000 0.442 189 K N -0.228 120.170 120.400 -0.004 0.000 2.147 189 K HA -0.090 4.230 4.320 0.000 0.000 0.205 189 K C 2.282 178.889 176.600 0.011 0.000 1.049 189 K CA 1.017 57.307 56.287 0.005 0.000 0.936 189 K CB -0.307 32.202 32.500 0.014 0.000 0.722 189 K HN 0.467 nan 8.250 nan 0.000 0.446 190 A N 1.663 124.489 122.820 0.009 0.000 1.845 190 A HA -0.173 4.147 4.320 0.000 0.000 0.215 190 A C 2.108 179.696 177.584 0.006 0.000 1.195 190 A CA 1.166 53.209 52.037 0.009 0.000 0.616 190 A CB -0.733 18.272 19.000 0.008 0.000 0.832 190 A HN 0.229 nan 8.150 nan 0.000 0.443 191 L N 0.016 121.240 121.223 0.002 0.000 1.997 191 L HA -0.215 4.125 4.340 0.000 0.000 0.216 191 L C 2.686 179.557 176.870 0.002 0.000 1.074 191 L CA 2.527 57.366 54.840 -0.001 0.000 0.763 191 L CB -1.055 41.000 42.059 -0.007 0.000 0.890 191 L HN 0.422 nan 8.230 nan 0.000 0.434 192 A N -0.835 121.987 122.820 0.003 0.000 1.849 192 A HA -0.325 3.995 4.320 0.000 0.000 0.217 192 A C 2.227 179.820 177.584 0.015 0.000 1.202 192 A CA 2.021 54.063 52.037 0.010 0.000 0.629 192 A CB -1.084 17.923 19.000 0.012 0.000 0.834 192 A HN 0.551 nan 8.150 nan 0.000 0.447 193 E N -0.459 119.753 120.200 0.019 0.000 2.108 193 E HA -0.281 4.069 4.350 0.000 0.000 0.203 193 E C 1.994 178.600 176.600 0.011 0.000 1.022 193 E CA 1.991 58.402 56.400 0.018 0.000 0.823 193 E CB -0.240 29.471 29.700 0.018 0.000 0.744 193 E HN 0.745 nan 8.360 nan 0.000 0.456 194 E N -0.462 119.744 120.200 0.009 0.000 2.033 194 E HA -0.226 4.124 4.350 0.000 0.000 0.199 194 E C 2.071 178.677 176.600 0.010 0.000 1.011 194 E CA 1.834 58.239 56.400 0.009 0.000 0.815 194 E CB -0.119 29.584 29.700 0.006 0.000 0.755 194 E HN 0.187 nan 8.360 nan 0.000 0.451 195 V N 1.163 121.081 119.914 0.006 0.000 2.469 195 V HA -0.274 3.846 4.120 0.000 0.000 0.251 195 V C 2.406 178.503 176.094 0.005 0.000 1.064 195 V CA 1.809 64.110 62.300 0.002 0.000 1.066 195 V CB -0.697 31.124 31.823 -0.003 0.000 0.667 195 V HN 0.484 nan 8.190 nan 0.000 0.461 196 A N -0.724 122.104 122.820 0.013 0.000 2.067 196 A HA -0.170 4.150 4.320 0.000 0.000 0.219 196 A C 2.233 179.834 177.584 0.028 0.000 1.158 196 A CA 1.394 53.442 52.037 0.019 0.000 0.661 196 A CB -0.353 18.662 19.000 0.025 0.000 0.801 196 A HN 0.553 nan 8.150 nan 0.000 0.452 197 K N 0.300 120.720 120.400 0.033 0.000 2.148 197 K HA -0.058 4.263 4.320 0.000 0.000 0.204 197 K C 0.107 176.800 176.600 0.156 0.000 1.050 197 K CA 0.565 56.892 56.287 0.068 0.000 0.942 197 K CB -0.142 32.386 32.500 0.047 0.000 0.724 197 K HN 0.447 nan 8.250 nan 0.000 0.446 198 N N 0.922 119.671 118.700 0.081 0.000 2.399 198 N HA 0.057 4.797 4.740 0.000 0.000 0.250 198 N C -0.501 174.906 175.510 -0.172 0.000 1.272 198 N CA 0.050 53.114 53.050 0.024 0.000 0.928 198 N CB 0.437 38.906 38.487 -0.029 0.000 1.158 198 N HN 0.068 nan 8.380 nan 0.000 0.463 199 A N 1.824 124.300 122.820 -0.574 0.000 2.553 199 A HA 0.114 4.434 4.320 0.000 0.000 0.258 199 A C -1.146 176.173 177.584 -0.442 0.000 1.069 199 A CA -0.687 50.739 52.037 -1.018 0.000 0.767 199 A CB -0.193 18.200 19.000 -1.013 0.000 0.997 199 A HN 0.467 nan 8.150 nan 0.000 0.512 200 P HA -0.141 nan 4.420 nan 0.000 0.216 200 P C 1.627 178.864 177.300 -0.105 0.000 1.150 200 P CA 1.838 64.860 63.100 -0.131 0.000 0.843 200 P CB 0.133 31.801 31.700 -0.054 0.000 0.787 201 T N -1.016 113.463 114.554 -0.124 0.000 2.668 201 T HA -0.099 4.251 4.350 0.000 0.000 0.262 201 T C 1.976 176.662 174.700 -0.024 0.000 1.045 201 T CA 1.792 63.874 62.100 -0.031 0.000 1.152 201 T CB -0.976 67.865 68.868 -0.045 0.000 0.864 201 T HN 0.067 nan 8.240 nan 0.000 0.419 202 S N 1.430 117.066 115.700 -0.105 0.000 2.387 202 S HA -0.042 4.428 4.470 0.000 0.000 0.230 202 S C 2.009 176.573 174.600 -0.061 0.000 1.035 202 S CA 0.930 59.084 58.200 -0.077 0.000 1.014 202 S CB -0.535 62.584 63.200 -0.135 0.000 0.836 202 S HN 0.329 nan 8.310 nan 0.000 0.466 203 L N 0.681 121.854 121.223 -0.084 0.000 1.988 203 L HA -0.091 4.249 4.340 0.000 0.000 0.207 203 L C 2.746 179.583 176.870 -0.055 0.000 1.071 203 L CA 1.403 56.202 54.840 -0.068 0.000 0.744 203 L CB -0.555 41.461 42.059 -0.072 0.000 0.893 203 L HN 0.228 nan 8.230 nan 0.000 0.433 204 R N 0.214 120.683 120.500 -0.052 0.000 2.115 204 R HA -0.257 4.083 4.340 0.000 0.000 0.239 204 R C 2.365 178.637 176.300 -0.048 0.000 1.133 204 R CA 2.027 58.093 56.100 -0.056 0.000 0.935 204 R CB -0.511 29.762 30.300 -0.045 0.000 0.853 204 R HN 0.139 nan 8.270 nan 0.000 0.433 205 L N 0.741 121.957 121.223 -0.012 0.000 2.043 205 L HA -0.190 4.150 4.340 0.000 0.000 0.212 205 L C 2.115 178.971 176.870 -0.022 0.000 1.075 205 L CA 2.195 57.031 54.840 -0.006 0.000 0.752 205 L CB -0.918 41.191 42.059 0.083 0.000 0.891 205 L HN 0.264 nan 8.230 nan 0.000 0.432 206 T N -0.624 113.916 114.554 -0.023 0.000 2.720 206 T HA -0.237 4.114 4.350 0.000 0.000 0.268 206 T C 1.915 176.584 174.700 -0.052 0.000 1.037 206 T CA 1.861 63.941 62.100 -0.033 0.000 1.144 206 T CB -0.132 68.714 68.868 -0.037 0.000 0.864 206 T HN 0.349 nan 8.240 nan 0.000 0.444 207 K N 0.514 120.874 120.400 -0.067 0.000 2.025 207 K HA -0.086 4.234 4.320 0.000 0.000 0.207 207 K C 2.432 178.976 176.600 -0.092 0.000 1.049 207 K CA 1.232 57.463 56.287 -0.094 0.000 0.933 207 K CB -0.124 32.313 32.500 -0.105 0.000 0.714 207 K HN 0.208 nan 8.250 nan 0.000 0.438 208 E N 1.351 121.504 120.200 -0.079 0.000 2.070 208 E HA -0.192 4.158 4.350 0.000 0.000 0.197 208 E C 1.782 178.346 176.600 -0.060 0.000 1.004 208 E CA 1.345 57.701 56.400 -0.074 0.000 0.805 208 E CB -0.238 29.413 29.700 -0.083 0.000 0.744 208 E HN 0.178 nan 8.360 nan 0.000 0.451 209 L N -0.087 121.104 121.223 -0.053 0.000 1.989 209 L HA -0.198 4.142 4.340 0.000 0.000 0.211 209 L C 2.508 179.351 176.870 -0.044 0.000 1.071 209 L CA 1.218 56.032 54.840 -0.044 0.000 0.749 209 L CB -0.469 41.569 42.059 -0.034 0.000 0.890 209 L HN 0.265 nan 8.230 nan 0.000 0.431 210 L N -0.618 120.575 121.223 -0.051 0.000 2.353 210 L HA -0.217 4.124 4.340 0.000 0.000 0.220 210 L C 2.325 179.178 176.870 -0.029 0.000 1.133 210 L CA 0.736 55.548 54.840 -0.046 0.000 0.798 210 L CB -0.391 41.630 42.059 -0.063 0.000 0.922 210 L HN 0.324 nan 8.230 nan 0.000 0.445 211 L N -0.518 120.685 121.223 -0.033 0.000 2.034 211 L HA -0.083 4.257 4.340 0.000 0.000 0.203 211 L C 2.877 179.764 176.870 0.028 0.000 1.074 211 L CA 1.183 56.029 54.840 0.010 0.000 0.748 211 L CB -0.685 41.368 42.059 -0.010 0.000 0.905 211 L HN 0.175 nan 8.230 nan 0.000 0.439 212 A N -0.005 122.816 122.820 0.001 0.000 1.898 212 A HA -0.120 4.200 4.320 0.000 0.000 0.216 212 A C 2.264 179.841 177.584 -0.013 0.000 1.181 212 A CA 1.135 53.171 52.037 -0.002 0.000 0.620 212 A CB -0.732 18.258 19.000 -0.016 0.000 0.819 212 A HN 0.315 nan 8.150 nan 0.000 0.442 213 L N -0.399 120.807 121.223 -0.028 0.000 1.978 213 L HA -0.205 4.135 4.340 0.000 0.000 0.218 213 L C -0.058 176.788 176.870 -0.039 0.000 1.075 213 L CA 2.083 56.894 54.840 -0.048 0.000 0.767 213 L CB -1.954 40.063 42.059 -0.070 0.000 0.890 213 L HN 0.247 nan 8.230 nan 0.000 0.434 214 P HA -0.160 nan 4.420 nan 0.000 0.218 214 P C 0.714 178.007 177.300 -0.013 0.000 1.150 214 P CA 1.404 64.496 63.100 -0.014 0.000 0.841 214 P CB -0.184 31.521 31.700 0.009 0.000 0.784 218 L N 0.663 121.870 121.223 -0.025 0.000 1.963 218 L HA -0.093 4.247 4.340 0.000 0.000 0.220 218 L C 2.724 179.611 176.870 0.028 0.000 1.076 218 L CA 2.925 57.734 54.840 -0.050 0.000 0.772 218 L CB -0.487 41.602 42.059 0.050 0.000 0.892 218 L HN 0.724 nan 8.230 nan 0.000 0.435 219 E N -0.196 120.088 120.200 0.140 0.000 2.058 219 E HA -0.213 4.137 4.350 0.000 0.000 0.194 219 E C 2.008 178.689 176.600 0.135 0.000 0.997 219 E CA 1.560 58.081 56.400 0.200 0.000 0.801 219 E CB -0.531 29.244 29.700 0.124 0.000 0.746 219 E HN 0.549 nan 8.360 nan 0.000 0.450 220 D N -0.319 120.116 120.400 0.059 0.000 2.123 220 D HA -0.109 4.531 4.640 0.000 0.000 0.196 220 D C 2.026 178.335 176.300 0.015 0.000 0.992 220 D CA 1.497 55.518 54.000 0.035 0.000 0.833 220 D CB -0.603 40.205 40.800 0.012 0.000 0.954 220 D HN 0.333 nan 8.370 nan 0.000 0.455 221 G N 0.089 108.861 108.800 -0.047 0.000 2.440 221 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 221 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 221 G C 1.587 176.433 174.900 -0.091 0.000 1.154 221 G CA 0.269 45.296 45.100 -0.122 0.000 0.767 221 G HN 0.256 nan 8.290 nan 0.000 0.552 222 F N 0.615 120.567 119.950 0.003 0.000 2.234 222 F HA 0.044 4.571 4.527 0.000 0.000 0.299 222 F C 3.023 178.827 175.800 0.005 0.000 1.087 222 F CA 0.733 58.735 58.000 0.004 0.000 1.340 222 F CB 0.067 39.070 39.000 0.004 0.000 1.031 222 F HN -0.004 nan 8.300 nan 0.000 0.500 223 R N -0.295 120.312 120.500 0.178 0.000 2.075 223 R HA -0.161 4.179 4.340 0.000 0.000 0.232 223 R C 2.083 178.427 176.300 0.074 0.000 1.126 223 R CA 1.145 57.308 56.100 0.104 0.000 0.963 223 R CB -0.724 29.617 30.300 0.069 0.000 0.858 223 R HN 0.249 nan 8.270 nan 0.000 0.435 224 L N 0.919 122.173 121.223 0.051 0.000 2.005 224 L HA -0.082 4.258 4.340 0.000 0.000 0.207 224 L C 2.309 179.204 176.870 0.041 0.000 1.072 224 L CA 2.019 56.873 54.840 0.024 0.000 0.744 224 L CB -0.908 41.148 42.059 -0.005 0.000 0.895 224 L HN 0.119 nan 8.230 nan 0.000 0.433 225 A N -0.233 122.621 122.820 0.056 0.000 1.859 225 A HA -0.246 4.074 4.320 0.000 0.000 0.217 225 A C 2.482 180.124 177.584 0.097 0.000 1.198 225 A CA 2.681 54.764 52.037 0.077 0.000 0.629 225 A CB -1.495 17.571 19.000 0.110 0.000 0.830 225 A HN 0.636 nan 8.150 nan 0.000 0.446 226 A N -0.618 122.273 122.820 0.119 0.000 1.884 226 A HA -0.184 4.136 4.320 0.000 0.000 0.219 226 A C 2.191 179.825 177.584 0.082 0.000 1.197 226 A CA 2.118 54.211 52.037 0.093 0.000 0.637 226 A CB -0.869 18.180 19.000 0.083 0.000 0.827 226 A HN 0.888 nan 8.150 nan 0.000 0.450 227 L N -0.481 120.788 121.223 0.077 0.000 2.042 227 L HA -0.134 4.206 4.340 0.000 0.000 0.210 227 L C 2.696 179.638 176.870 0.119 0.000 1.076 227 L CA 2.389 57.278 54.840 0.080 0.000 0.749 227 L CB -0.767 41.322 42.059 0.050 0.000 0.893 227 L HN 0.392 nan 8.230 nan 0.000 0.432 228 A N -0.551 122.333 122.820 0.106 0.000 1.855 228 A HA -0.264 4.056 4.320 0.000 0.000 0.215 228 A C 2.196 179.890 177.584 0.183 0.000 1.191 228 A CA 1.693 53.823 52.037 0.155 0.000 0.613 228 A CB -1.092 17.965 19.000 0.094 0.000 0.829 228 A HN 0.603 nan 8.150 nan 0.000 0.442 229 N N 0.027 118.797 118.700 0.116 0.000 2.184 229 N HA -0.174 4.566 4.740 0.000 0.000 0.190 229 N C 1.606 177.163 175.510 0.079 0.000 1.011 229 N CA 2.017 55.117 53.050 0.083 0.000 0.867 229 N CB -0.248 38.278 38.487 0.065 0.000 0.993 229 N HN 0.441 nan 8.380 nan 0.000 0.433 230 A N -0.428 122.453 122.820 0.103 0.000 1.826 230 A HA -0.099 4.221 4.320 0.000 0.000 0.214 230 A C 2.055 179.704 177.584 0.108 0.000 1.212 230 A CA 1.384 53.475 52.037 0.089 0.000 0.605 230 A CB -1.618 17.440 19.000 0.097 0.000 0.861 230 A HN 0.628 nan 8.150 nan 0.000 0.447 231 W N 0.523 121.821 121.300 -0.003 0.000 2.290 231 W HA -0.267 4.393 4.660 0.000 0.000 0.323 231 W C 2.108 178.621 176.519 -0.009 0.000 1.260 231 W CA 2.707 60.048 57.345 -0.006 0.000 1.266 231 W CB -0.745 28.710 29.460 -0.008 0.000 1.149 231 W HN 0.166 nan 8.180 nan 0.000 0.482 232 V N 1.640 121.541 119.914 -0.022 0.000 2.527 232 V HA -0.312 3.808 4.120 0.000 0.000 0.255 232 V C 2.218 178.137 176.094 -0.292 0.000 1.081 232 V CA 2.350 64.504 62.300 -0.243 0.000 1.092 232 V CB -0.565 31.266 31.823 0.013 0.000 0.673 232 V HN 0.220 nan 8.190 nan 0.000 0.470 233 R N -0.315 120.071 120.500 -0.189 0.000 2.328 233 R HA 0.055 4.395 4.340 0.000 0.000 0.206 233 R C 0.983 177.175 176.300 -0.181 0.000 0.990 233 R CA 0.576 56.588 56.100 -0.146 0.000 1.085 233 R CB -0.011 30.245 30.300 -0.073 0.000 0.998 233 R HN 0.638 nan 8.270 nan 0.000 0.484 234 E N -0.552 119.462 120.200 -0.309 0.000 2.876 234 E HA 0.019 4.369 4.350 0.000 0.000 0.208 234 E C -0.546 175.854 176.600 -0.334 0.000 0.981 234 E CA -0.105 56.133 56.400 -0.269 0.000 1.174 234 E CB 1.204 30.759 29.700 -0.242 0.000 1.047 234 E HN 0.156 nan 8.360 nan 0.000 0.477 235 T N -2.885 111.436 114.554 -0.387 0.000 2.907 235 T HA 0.384 4.734 4.350 0.000 0.000 0.284 235 T C 1.391 175.993 174.700 -0.162 0.000 1.004 235 T CA -0.233 61.658 62.100 -0.349 0.000 1.063 235 T CB 1.879 70.474 68.868 -0.455 0.000 0.992 235 T HN 0.046 nan 8.240 nan 0.000 0.483 236 G N 1.731 110.473 108.800 -0.096 0.000 2.446 236 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 236 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 236 G C 0.967 175.890 174.900 0.039 0.000 1.168 236 G CA 0.909 45.998 45.100 -0.017 0.000 0.771 236 G HN 0.790 nan 8.290 nan 0.000 0.551 237 D N 0.073 120.500 120.400 0.045 0.000 2.158 237 D HA -0.128 4.512 4.640 0.000 0.000 0.197 237 D C 2.234 178.633 176.300 0.164 0.000 0.995 237 D CA 0.626 54.719 54.000 0.154 0.000 0.846 237 D CB -0.349 40.382 40.800 -0.116 0.000 0.941 237 D HN 0.267 nan 8.370 nan 0.000 0.456 238 L N 0.463 121.694 121.223 0.013 0.000 2.056 238 L HA 0.001 4.341 4.340 0.000 0.000 0.207 238 L C 2.077 178.976 176.870 0.050 0.000 1.078 238 L CA 1.570 56.416 54.840 0.010 0.000 0.749 238 L CB -0.874 41.145 42.059 -0.067 0.000 0.901 238 L HN 0.016 nan 8.230 nan 0.000 0.433 239 A N -0.568 122.272 122.820 0.033 0.000 1.865 239 A HA -0.268 4.052 4.320 0.000 0.000 0.217 239 A C 2.240 179.869 177.584 0.075 0.000 1.191 239 A CA 1.817 53.880 52.037 0.043 0.000 0.623 239 A CB -0.857 18.156 19.000 0.021 0.000 0.826 239 A HN 0.534 nan 8.150 nan 0.000 0.444 240 E N 0.151 120.410 120.200 0.097 0.000 2.049 240 E HA -0.100 4.250 4.350 0.000 0.000 0.198 240 E C 2.001 178.631 176.600 0.050 0.000 1.007 240 E CA 2.096 58.537 56.400 0.069 0.000 0.809 240 E CB -1.083 28.673 29.700 0.092 0.000 0.749 240 E HN 0.377 nan 8.360 nan 0.000 0.450 241 G N 0.971 109.884 108.800 0.187 0.000 2.480 241 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 241 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 241 G C 1.817 176.769 174.900 0.087 0.000 1.200 241 G CA 1.227 46.427 45.100 0.166 0.000 0.782 241 G HN 0.370 nan 8.290 nan 0.000 0.554 242 I N 0.325 120.933 120.570 0.064 0.000 2.335 242 I HA -0.196 3.974 4.170 0.000 0.000 0.251 242 I C 3.067 179.276 176.117 0.153 0.000 1.129 242 I CA 0.918 62.233 61.300 0.026 0.000 1.402 242 I CB -0.222 37.809 38.000 0.052 0.000 1.069 242 I HN 0.135 nan 8.210 nan 0.000 0.424 243 R N 0.961 121.557 120.500 0.159 0.000 2.064 243 R HA -0.111 4.229 4.340 0.000 0.000 0.228 243 R C 2.483 178.872 176.300 0.149 0.000 1.144 243 R CA 1.550 57.763 56.100 0.187 0.000 0.932 243 R CB -0.824 29.536 30.300 0.100 0.000 0.833 243 R HN 0.324 nan 8.270 nan 0.000 0.429 244 A N 0.998 123.853 122.820 0.059 0.000 2.054 244 A HA -0.241 4.079 4.320 0.000 0.000 0.223 244 A C 1.963 179.567 177.584 0.033 0.000 1.169 244 A CA 1.620 53.661 52.037 0.007 0.000 0.655 244 A CB -0.729 18.226 19.000 -0.075 0.000 0.812 244 A HN 0.445 nan 8.150 nan 0.000 0.462 245 F N -1.246 118.637 119.950 -0.111 0.000 2.187 245 F HA 0.047 4.574 4.527 0.000 0.000 0.295 245 F C 1.412 177.102 175.800 -0.184 0.000 1.091 245 F CA 1.057 58.937 58.000 -0.201 0.000 1.308 245 F CB -0.082 38.710 39.000 -0.348 0.000 1.030 245 F HN 0.159 nan 8.300 nan 0.000 0.487 246 F N 0.818 120.875 119.950 0.178 0.000 2.804 246 F HA 0.122 4.649 4.527 0.000 0.000 0.303 246 F C 1.299 177.082 175.800 -0.028 0.000 1.154 246 F CA 0.518 58.556 58.000 0.065 0.000 1.401 246 F CB -0.520 38.559 39.000 0.130 0.000 1.106 246 F HN 0.100 nan 8.300 nan 0.000 0.568 247 E N -0.509 119.744 120.200 0.088 0.000 2.758 247 E HA 0.084 4.434 4.350 0.000 0.000 0.215 247 E C 0.095 176.671 176.600 -0.041 0.000 0.985 247 E CA -0.110 56.307 56.400 0.029 0.000 1.102 247 E CB 0.239 29.959 29.700 0.033 0.000 1.042 247 E HN 0.107 nan 8.360 nan 0.000 0.480 248 K N 1.549 121.881 120.400 -0.113 0.000 3.264 248 K HA -0.279 4.041 4.320 0.000 0.000 0.267 248 K C -0.140 176.402 176.600 -0.096 0.000 0.886 248 K CA 0.833 57.029 56.287 -0.152 0.000 0.665 248 K CB -1.547 30.872 32.500 -0.133 0.000 1.447 248 K HN 0.298 nan 8.250 nan 0.000 0.464 249 R N -1.555 118.897 120.500 -0.080 0.000 2.837 249 R HA 0.572 4.912 4.340 0.000 0.000 0.271 249 R C -3.210 173.044 176.300 -0.075 0.000 0.993 249 R CA -2.391 53.669 56.100 -0.066 0.000 0.931 249 R CB 1.304 31.572 30.300 -0.053 0.000 1.206 249 R HN -0.276 nan 8.270 nan 0.000 0.474 250 P HA 0.226 nan 4.420 nan 0.000 0.271 250 P C -2.471 174.729 177.300 -0.168 0.000 1.216 250 P CA -1.139 61.901 63.100 -0.100 0.000 0.771 250 P CB 0.380 32.031 31.700 -0.083 0.000 0.864 251 P HA 0.212 nan 4.420 nan 0.000 0.271 251 P C -0.395 176.547 177.300 -0.597 0.000 1.216 251 P CA 0.100 62.872 63.100 -0.547 0.000 0.771 251 P CB 0.616 31.795 31.700 -0.868 0.000 0.864 252 R N 3.140 123.330 120.500 -0.517 0.000 2.860 252 R HA 0.313 4.653 4.340 0.000 0.000 0.282 252 R C -0.169 175.993 176.300 -0.229 0.000 1.408 252 R CA -0.464 55.456 56.100 -0.300 0.000 1.636 252 R CB -0.163 30.048 30.300 -0.148 0.000 1.187 252 R HN 0.382 nan 8.270 nan 0.000 0.611 253 F N 0.000 119.946 119.950 -0.007 0.000 2.286 253 F HA 0.000 4.527 4.527 0.000 0.000 0.279 253 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 253 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574