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 1s4d_1_H DATA FIRST_RESID 6 DATA SEQUENCE FAGLPALEKG SVWLVGAGPG DPGLLTLHAA NALRQADVIV HDALVNEDCL DATA SEQUENCE KLARPGAVLE FAGKRGGKPS PKQRDISLRL VELARAGNRV LRLKGGDPFV DATA SEQUENCE FGRGGEEALT LVEHQVPFRI VPGITAGIGG LAYAGIPVTH REVNHAVTFL DATA SEQUENCE TGHDXXXXXX XRINWQGIAS GSPVIVMYMA MKHIGAITAN LIAGGRSPDE DATA SEQUENCE PVAFVCNAAT PQQAVLETTL ARAEADVAAA GLEPPAIVVV GEVVRLRAAL DATA SEQUENCE DWIGALDGRK LAADPF 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.805 175.800 0.008 0.000 0.967 6 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 6 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 7 A N -0.818 122.388 122.820 0.643 0.000 2.524 7 A HA 0.722 5.041 4.320 -0.000 0.000 0.286 7 A C 0.819 178.537 177.584 0.224 0.000 1.203 7 A CA -0.273 51.943 52.037 0.299 0.000 0.736 7 A CB 0.623 19.697 19.000 0.122 0.000 1.322 7 A HN 2.704 nan 8.150 nan 0.000 0.424 8 G N -1.385 107.494 108.800 0.132 0.000 2.245 8 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.264 8 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.264 8 G C 0.292 175.296 174.900 0.173 0.000 0.985 8 G CA 0.571 45.736 45.100 0.108 0.000 0.625 8 G HN 0.867 nan 8.290 nan 0.000 0.536 9 L N 2.406 123.776 121.223 0.245 0.000 2.452 9 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 9 L C -0.924 176.097 176.870 0.252 0.000 1.188 9 L CA -1.652 53.346 54.840 0.264 0.000 0.821 9 L CB 0.075 42.283 42.059 0.248 0.000 1.102 9 L HN 0.055 nan 8.230 nan 0.000 0.470 10 P HA 0.138 nan 4.420 nan 0.000 0.269 10 P C -0.957 176.560 177.300 0.362 0.000 1.209 10 P CA -0.394 62.871 63.100 0.275 0.000 0.776 10 P CB 0.814 32.643 31.700 0.214 0.000 0.876 11 A N 3.428 126.397 122.820 0.249 0.000 2.310 11 A HA 0.353 4.673 4.320 -0.000 0.000 0.299 11 A C 0.091 177.725 177.584 0.083 0.000 1.147 11 A CA -0.831 51.279 52.037 0.123 0.000 0.818 11 A CB 0.170 19.207 19.000 0.061 0.000 1.096 11 A HN 0.684 nan 8.150 nan 0.000 0.495 12 L N 2.284 123.305 121.223 -0.338 0.000 2.456 12 L HA 0.124 4.464 4.340 -0.000 0.000 0.277 12 L C 0.760 177.499 176.870 -0.219 0.000 1.124 12 L CA -0.030 54.435 54.840 -0.625 0.000 0.880 12 L CB 0.314 41.756 42.059 -1.028 0.000 1.192 12 L HN 0.998 nan 8.230 nan 0.000 0.463 13 E N 4.175 124.348 120.200 -0.046 0.000 4.337 13 E HA 0.288 4.638 4.350 -0.000 0.000 0.516 13 E C -0.626 175.966 176.600 -0.013 0.000 0.822 13 E CA -0.042 56.365 56.400 0.012 0.000 3.237 13 E CB 0.586 30.333 29.700 0.078 0.000 2.124 13 E HN 0.426 nan 8.360 nan 0.000 0.580 14 K N -1.529 118.877 120.400 0.010 0.000 2.422 14 K HA 0.453 4.773 4.320 -0.000 0.000 0.251 14 K C -0.399 176.216 176.600 0.025 0.000 0.933 14 K CA 0.017 56.306 56.287 0.002 0.000 0.798 14 K CB 1.966 34.466 32.500 0.000 0.000 1.238 14 K HN 0.657 nan 8.250 nan 0.000 0.428 15 G N 0.857 109.672 108.800 0.026 0.000 2.179 15 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.260 15 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.260 15 G C -0.062 174.881 174.900 0.071 0.000 0.977 15 G CA 0.672 45.798 45.100 0.043 0.000 0.641 15 G HN 0.682 nan 8.290 nan 0.000 0.533 16 S N -1.318 114.430 115.700 0.080 0.000 2.607 16 S HA 0.837 5.306 4.470 -0.000 0.000 0.303 16 S C -0.587 174.109 174.600 0.160 0.000 1.086 16 S CA -0.329 57.959 58.200 0.146 0.000 0.995 16 S CB 3.119 66.439 63.200 0.200 0.000 1.084 16 S HN 1.061 nan 8.310 nan 0.000 0.507 17 V N 2.142 122.214 119.914 0.264 0.000 2.444 17 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 17 V C -1.300 175.087 176.094 0.488 0.000 1.022 17 V CA -0.599 61.862 62.300 0.268 0.000 0.850 17 V CB 1.110 33.044 31.823 0.186 0.000 0.992 17 V HN 0.915 nan 8.190 nan 0.000 0.426 18 W N 5.034 126.369 121.300 0.058 0.000 2.390 18 W HA 0.630 5.290 4.660 -0.000 0.000 0.312 18 W C -0.619 175.919 176.519 0.031 0.000 1.123 18 W CA -1.431 55.942 57.345 0.046 0.000 1.202 18 W CB 1.047 30.510 29.460 0.005 0.000 1.251 18 W HN 0.230 nan 8.180 nan 0.000 0.511 19 L N 4.532 125.875 121.223 0.200 0.000 2.259 19 L HA 0.381 4.721 4.340 -0.000 0.000 0.288 19 L C -0.167 176.717 176.870 0.023 0.000 1.051 19 L CA -0.890 53.996 54.840 0.077 0.000 0.824 19 L CB 0.362 42.425 42.059 0.007 0.000 1.206 19 L HN 0.039 nan 8.230 nan 0.000 0.429 20 V N 2.142 122.092 119.914 0.060 0.000 2.495 20 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 20 V C 0.722 176.828 176.094 0.021 0.000 1.031 20 V CA -0.953 61.380 62.300 0.055 0.000 0.871 20 V CB 1.787 33.693 31.823 0.137 0.000 0.988 20 V HN 0.809 nan 8.190 nan 0.000 0.432 21 G N 2.683 111.476 108.800 -0.012 0.000 2.361 21 G HA2 0.423 4.383 3.960 -0.000 0.000 0.260 21 G HA3 0.423 4.383 3.960 -0.000 0.000 0.260 21 G C 0.798 175.710 174.900 0.019 0.000 1.261 21 G CA 0.329 45.426 45.100 -0.006 0.000 0.897 21 G HN 1.097 nan 8.290 nan 0.000 0.499 22 A N 2.168 125.005 122.820 0.027 0.000 2.218 22 A HA 0.565 4.885 4.320 -0.000 0.000 0.209 22 A C 1.716 179.308 177.584 0.012 0.000 1.168 22 A CA 1.211 53.263 52.037 0.025 0.000 0.804 22 A CB -0.739 18.279 19.000 0.030 0.000 0.834 22 A HN 2.434 nan 8.150 nan 0.000 0.482 23 G N -0.389 108.417 108.800 0.011 0.000 2.796 23 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 23 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 23 G C -1.268 173.629 174.900 -0.005 0.000 1.381 23 G CA -0.110 44.990 45.100 0.001 0.000 0.867 23 G HN 0.191 nan 8.290 nan 0.000 0.552 24 P HA 0.153 nan 4.420 nan 0.000 0.225 24 P C 1.328 178.590 177.300 -0.063 0.000 1.156 24 P CA 2.707 65.779 63.100 -0.046 0.000 0.787 24 P CB 0.318 31.963 31.700 -0.092 0.000 0.802 25 G N -0.881 107.873 108.800 -0.078 0.000 4.314 25 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.131 25 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.131 25 G C -0.698 174.165 174.900 -0.061 0.000 1.870 25 G CA -0.163 44.896 45.100 -0.069 0.000 0.933 25 G HN 0.210 nan 8.290 nan 0.000 0.294 26 D N 4.287 124.631 120.400 -0.094 0.000 2.662 26 D HA 0.202 4.841 4.640 -0.000 0.000 0.237 26 D C -1.533 174.764 176.300 -0.005 0.000 1.154 26 D CA -0.566 53.415 54.000 -0.031 0.000 0.861 26 D CB 0.963 41.747 40.800 -0.026 0.000 1.146 26 D HN 0.152 nan 8.370 nan 0.000 0.518 27 P HA 0.168 nan 4.420 nan 0.000 0.271 27 P C 0.965 178.282 177.300 0.028 0.000 1.233 27 P CA 0.391 63.497 63.100 0.010 0.000 0.789 27 P CB 0.705 32.410 31.700 0.008 0.000 0.951 28 G N 0.122 108.937 108.800 0.025 0.000 2.383 28 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.229 28 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.229 28 G C 0.913 175.845 174.900 0.053 0.000 1.089 28 G CA 0.296 45.421 45.100 0.042 0.000 0.640 28 G HN 0.474 nan 8.290 nan 0.000 0.510 29 L N 1.468 122.721 121.223 0.051 0.000 2.552 29 L HA 0.335 4.675 4.340 -0.000 0.000 0.227 29 L C 1.332 178.214 176.870 0.019 0.000 1.146 29 L CA -0.141 54.724 54.840 0.042 0.000 0.858 29 L CB -0.209 41.864 42.059 0.023 0.000 0.969 29 L HN 0.247 nan 8.230 nan 0.000 0.451 30 L N 0.613 121.843 121.223 0.012 0.000 2.490 30 L HA 0.038 4.378 4.340 -0.000 0.000 0.274 30 L C 1.125 177.993 176.870 -0.004 0.000 1.201 30 L CA -0.109 54.736 54.840 0.008 0.000 0.869 30 L CB 0.447 42.511 42.059 0.008 0.000 1.123 30 L HN 0.196 nan 8.230 nan 0.000 0.484 31 T N -0.185 114.368 114.554 -0.001 0.000 2.813 31 T HA 0.198 4.548 4.350 -0.000 0.000 0.297 31 T C 1.388 176.056 174.700 -0.053 0.000 1.036 31 T CA -0.715 61.368 62.100 -0.028 0.000 1.044 31 T CB 0.767 69.637 68.868 0.003 0.000 0.993 31 T HN 0.470 nan 8.240 nan 0.000 0.535 32 L N 0.334 121.462 121.223 -0.158 0.000 2.079 32 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 32 L C 2.797 179.597 176.870 -0.117 0.000 1.081 32 L CA 1.806 56.498 54.840 -0.246 0.000 0.752 32 L CB -0.870 40.868 42.059 -0.534 0.000 0.896 32 L HN 0.853 nan 8.230 nan 0.000 0.433 33 H N -0.688 118.356 119.070 -0.043 0.000 2.321 33 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 33 H C 2.350 177.772 175.328 0.156 0.000 1.087 33 H CA 1.078 57.173 56.048 0.078 0.000 1.319 33 H CB 0.025 29.805 29.762 0.029 0.000 1.379 33 H HN 0.395 nan 8.280 nan 0.000 0.501 34 A N 1.111 124.060 122.820 0.215 0.000 1.865 34 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 34 A C 2.554 180.197 177.584 0.098 0.000 1.191 34 A CA 1.809 53.936 52.037 0.151 0.000 0.623 34 A CB -1.238 17.812 19.000 0.084 0.000 0.826 34 A HN 0.501 nan 8.150 nan 0.000 0.444 35 A N -0.033 122.818 122.820 0.051 0.000 1.883 35 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 35 A C 2.006 179.603 177.584 0.021 0.000 1.186 35 A CA 2.317 54.365 52.037 0.018 0.000 0.624 35 A CB -0.860 18.132 19.000 -0.013 0.000 0.822 35 A HN 0.607 nan 8.150 nan 0.000 0.444 36 N N 0.216 118.941 118.700 0.041 0.000 2.061 36 N HA -0.139 4.601 4.740 -0.000 0.000 0.193 36 N C 1.754 177.262 175.510 -0.003 0.000 1.030 36 N CA 2.156 55.233 53.050 0.046 0.000 0.856 36 N CB -0.428 38.126 38.487 0.112 0.000 1.023 36 N HN 0.394 nan 8.380 nan 0.000 0.424 37 A N 0.330 123.161 122.820 0.017 0.000 1.877 37 A HA -0.084 4.235 4.320 -0.000 0.000 0.216 37 A C 2.048 179.568 177.584 -0.107 0.000 1.186 37 A CA 1.038 52.983 52.037 -0.154 0.000 0.620 37 A CB -0.835 18.148 19.000 -0.028 0.000 0.822 37 A HN 0.308 nan 8.150 nan 0.000 0.443 38 L N -0.261 120.946 121.223 -0.027 0.000 2.043 38 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 38 L C 2.565 179.411 176.870 -0.040 0.000 1.075 38 L CA 1.706 56.531 54.840 -0.024 0.000 0.752 38 L CB -1.125 40.931 42.059 -0.004 0.000 0.891 38 L HN 0.379 nan 8.230 nan 0.000 0.432 39 R N -0.083 120.394 120.500 -0.039 0.000 2.148 39 R HA -0.109 4.231 4.340 -0.000 0.000 0.227 39 R C 1.707 177.976 176.300 -0.053 0.000 1.103 39 R CA 1.154 57.233 56.100 -0.035 0.000 0.983 39 R CB 0.139 30.427 30.300 -0.020 0.000 0.874 39 R HN 0.690 nan 8.270 nan 0.000 0.451 40 Q N -1.447 118.298 119.800 -0.091 0.000 2.171 40 Q HA 0.319 4.659 4.340 -0.000 0.000 0.218 40 Q C -0.135 175.785 176.000 -0.134 0.000 0.822 40 Q CA -0.198 55.540 55.803 -0.108 0.000 0.987 40 Q CB 0.714 29.382 28.738 -0.118 0.000 1.144 40 Q HN -0.002 nan 8.270 nan 0.000 0.494 41 A N 1.069 123.811 122.820 -0.130 0.000 2.425 41 A HA 0.104 4.424 4.320 -0.000 0.000 0.242 41 A C 0.121 177.661 177.584 -0.073 0.000 1.077 41 A CA 0.088 52.052 52.037 -0.121 0.000 0.781 41 A CB 0.373 19.317 19.000 -0.093 0.000 1.020 41 A HN 0.276 nan 8.150 nan 0.000 0.494 42 D N -0.786 119.576 120.400 -0.063 0.000 2.324 42 D HA 0.153 4.793 4.640 -0.000 0.000 0.212 42 D C 0.042 176.331 176.300 -0.019 0.000 0.984 42 D CA 1.293 55.271 54.000 -0.037 0.000 0.885 42 D CB 0.800 41.579 40.800 -0.035 0.000 0.996 42 D HN 0.369 nan 8.370 nan 0.000 0.505 43 V N 0.893 120.797 119.914 -0.016 0.000 2.711 43 V HA 0.417 4.537 4.120 -0.000 0.000 0.304 43 V C -1.759 174.344 176.094 0.016 0.000 1.097 43 V CA -0.740 61.563 62.300 0.005 0.000 0.906 43 V CB 1.948 33.773 31.823 0.004 0.000 1.015 43 V HN -0.134 nan 8.190 nan 0.000 0.427 44 I N 6.880 127.479 120.570 0.048 0.000 2.354 44 I HA 0.459 4.629 4.170 -0.000 0.000 0.286 44 I C -0.356 175.835 176.117 0.124 0.000 1.007 44 I CA -0.679 60.670 61.300 0.081 0.000 1.167 44 I CB 1.891 39.947 38.000 0.094 0.000 1.320 44 I HN 0.428 nan 8.210 nan 0.000 0.458 45 V N 6.988 126.950 119.914 0.080 0.000 2.348 45 V HA 0.305 4.425 4.120 -0.000 0.000 0.270 45 V C 0.070 176.203 176.094 0.064 0.000 1.037 45 V CA -0.451 61.865 62.300 0.028 0.000 0.872 45 V CB 0.260 32.074 31.823 -0.016 0.000 1.002 45 V HN 0.688 nan 8.190 nan 0.000 0.464 46 H N 1.897 121.009 119.070 0.071 0.000 2.771 46 H HA 0.616 5.172 4.556 -0.000 0.000 0.367 46 H C -1.319 174.103 175.328 0.158 0.000 1.172 46 H CA -1.120 54.988 56.048 0.100 0.000 1.186 46 H CB 2.140 31.966 29.762 0.106 0.000 1.790 46 H HN 0.413 nan 8.280 nan 0.000 0.556 47 D N 0.433 121.009 120.400 0.292 0.000 2.383 47 D HA 0.231 4.871 4.640 -0.000 0.000 0.248 47 D C 0.358 176.958 176.300 0.500 0.000 1.170 47 D CA -0.133 54.042 54.000 0.292 0.000 0.977 47 D CB 0.581 41.499 40.800 0.198 0.000 1.120 47 D HN 0.740 nan 8.370 nan 0.000 0.481 48 A N 1.256 124.369 122.820 0.488 0.000 2.320 48 A HA -0.104 4.215 4.320 -0.000 0.000 0.309 48 A C 0.160 177.848 177.584 0.173 0.000 1.019 48 A CA 0.671 52.870 52.037 0.270 0.000 1.241 48 A CB -1.252 17.872 19.000 0.207 0.000 0.775 48 A HN 0.395 nan 8.150 nan 0.000 0.411 49 L N 3.156 124.460 121.223 0.135 0.000 2.307 49 L HA 0.221 4.561 4.340 -0.000 0.000 0.282 49 L C 1.390 178.272 176.870 0.020 0.000 1.051 49 L CA -0.816 54.065 54.840 0.068 0.000 0.804 49 L CB 1.636 43.700 42.059 0.008 0.000 1.197 49 L HN 0.471 nan 8.230 nan 0.000 0.431 50 V N 1.639 121.561 119.914 0.014 0.000 2.453 50 V HA -0.105 4.014 4.120 -0.000 0.000 0.247 50 V C 0.528 176.611 176.094 -0.020 0.000 1.048 50 V CA 1.206 63.503 62.300 -0.004 0.000 1.049 50 V CB -0.570 31.249 31.823 -0.007 0.000 0.672 50 V HN 0.745 nan 8.190 nan 0.000 0.457 51 N N -0.066 118.619 118.700 -0.025 0.000 2.442 51 N HA 0.264 5.004 4.740 -0.000 0.000 0.274 51 N C 0.008 175.487 175.510 -0.052 0.000 1.002 51 N CA -0.223 52.806 53.050 -0.034 0.000 0.910 51 N CB 1.339 39.808 38.487 -0.029 0.000 1.244 51 N HN 0.190 nan 8.380 nan 0.000 0.492 52 E N 0.967 121.127 120.200 -0.066 0.000 2.322 52 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 52 E C -0.241 176.313 176.600 -0.077 0.000 1.198 52 E CA 0.255 56.595 56.400 -0.099 0.000 1.132 52 E CB 0.286 29.928 29.700 -0.098 0.000 1.213 52 E HN 0.555 nan 8.360 nan 0.000 0.450 53 D N -0.731 119.635 120.400 -0.056 0.000 2.431 53 D HA -0.064 4.576 4.640 -0.000 0.000 0.235 53 D C 2.037 178.316 176.300 -0.035 0.000 0.980 53 D CA 0.385 54.363 54.000 -0.037 0.000 0.912 53 D CB 0.026 40.812 40.800 -0.023 0.000 1.056 53 D HN 0.352 nan 8.370 nan 0.000 0.494 54 C N 0.527 119.805 119.300 -0.037 0.000 2.413 54 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 54 C C 2.615 177.582 174.990 -0.038 0.000 1.265 54 C CA 0.024 59.024 59.018 -0.029 0.000 1.752 54 C CB -1.586 26.141 27.740 -0.022 0.000 1.998 54 C HN 0.248 nan 8.230 nan 0.000 0.489 55 L N 0.896 122.079 121.223 -0.066 0.000 2.263 55 L HA -0.157 4.182 4.340 -0.000 0.000 0.216 55 L C 2.625 179.469 176.870 -0.044 0.000 1.111 55 L CA 1.455 56.251 54.840 -0.073 0.000 0.773 55 L CB -0.705 41.277 42.059 -0.128 0.000 0.906 55 L HN 0.423 nan 8.230 nan 0.000 0.439 56 K N -0.071 120.307 120.400 -0.036 0.000 2.442 56 K HA -0.077 4.243 4.320 -0.000 0.000 0.198 56 K C 1.790 178.379 176.600 -0.017 0.000 1.042 56 K CA 0.742 57.015 56.287 -0.024 0.000 0.958 56 K CB -0.029 32.459 32.500 -0.020 0.000 0.766 56 K HN 0.248 nan 8.250 nan 0.000 0.474 57 L N 0.777 121.990 121.223 -0.017 0.000 2.418 57 L HA 0.082 4.422 4.340 -0.000 0.000 0.218 57 L C 0.876 177.738 176.870 -0.014 0.000 1.125 57 L CA 0.274 55.107 54.840 -0.012 0.000 0.835 57 L CB -0.563 41.490 42.059 -0.010 0.000 0.953 57 L HN -0.047 nan 8.230 nan 0.000 0.454 58 A N 0.642 123.452 122.820 -0.017 0.000 2.520 58 A HA 0.233 4.553 4.320 -0.000 0.000 0.235 58 A C 0.454 178.029 177.584 -0.014 0.000 1.065 58 A CA -0.306 51.721 52.037 -0.017 0.000 0.764 58 A CB -0.110 18.883 19.000 -0.013 0.000 1.002 58 A HN 0.451 nan 8.150 nan 0.000 0.502 59 R N 1.922 122.412 120.500 -0.017 0.000 2.543 59 R HA 0.398 4.738 4.340 -0.000 0.000 0.277 59 R C -2.750 173.544 176.300 -0.010 0.000 1.074 59 R CA -1.184 54.908 56.100 -0.014 0.000 1.076 59 R CB -0.562 29.727 30.300 -0.018 0.000 0.993 59 R HN 0.358 nan 8.270 nan 0.000 0.459 60 P HA 0.027 nan 4.420 nan 0.000 0.265 60 P C 0.441 177.739 177.300 -0.004 0.000 1.193 60 P CA 1.216 64.314 63.100 -0.005 0.000 0.765 60 P CB 0.787 32.485 31.700 -0.004 0.000 0.823 61 G N 1.534 110.333 108.800 -0.001 0.000 2.157 61 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.248 61 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.248 61 G C 0.353 175.252 174.900 -0.001 0.000 0.979 61 G CA -0.076 45.023 45.100 -0.001 0.000 0.650 61 G HN 0.847 nan 8.290 nan 0.000 0.529 62 A N -0.351 122.468 122.820 -0.001 0.000 2.327 62 A HA 0.757 5.077 4.320 -0.000 0.000 0.283 62 A C 0.421 178.012 177.584 0.012 0.000 1.127 62 A CA -0.068 51.968 52.037 -0.000 0.000 0.810 62 A CB 1.408 20.404 19.000 -0.006 0.000 1.066 62 A HN 1.080 nan 8.150 nan 0.000 0.492 63 V N 3.354 123.278 119.914 0.016 0.000 2.432 63 V HA 0.199 4.319 4.120 -0.000 0.000 0.275 63 V C -0.541 175.586 176.094 0.054 0.000 1.043 63 V CA -0.365 61.952 62.300 0.029 0.000 0.925 63 V CB 1.014 32.849 31.823 0.022 0.000 0.985 63 V HN 0.661 nan 8.190 nan 0.000 0.466 64 L N 5.477 126.747 121.223 0.079 0.000 2.257 64 L HA 0.489 4.828 4.340 -0.000 0.000 0.290 64 L C 0.099 177.070 176.870 0.168 0.000 1.044 64 L CA 0.114 55.044 54.840 0.150 0.000 0.810 64 L CB 0.934 43.081 42.059 0.146 0.000 1.193 64 L HN 0.725 nan 8.230 nan 0.000 0.425 65 E N 3.383 123.670 120.200 0.146 0.000 2.191 65 E HA 0.250 4.600 4.350 -0.000 0.000 0.263 65 E C -1.399 175.113 176.600 -0.146 0.000 0.881 65 E CA -0.707 55.714 56.400 0.035 0.000 0.757 65 E CB 1.110 30.810 29.700 -0.001 0.000 1.147 65 E HN 0.301 nan 8.360 nan 0.000 0.414 66 F N 4.483 124.245 119.950 -0.314 0.000 2.421 66 F HA 0.481 5.008 4.527 -0.000 0.000 0.358 66 F C -0.284 175.359 175.800 -0.262 0.000 1.115 66 F CA -0.970 56.728 58.000 -0.502 0.000 1.160 66 F CB 0.486 39.338 39.000 -0.246 0.000 1.123 66 F HN 0.488 nan 8.300 nan 0.000 0.508 67 A N 5.551 127.934 122.820 -0.729 0.000 2.404 67 A HA 0.496 4.815 4.320 -0.000 0.000 0.273 67 A C 0.821 177.775 177.584 -1.050 0.000 1.144 67 A CA -0.003 51.646 52.037 -0.646 0.000 0.806 67 A CB -0.591 18.206 19.000 -0.338 0.000 1.080 67 A HN 1.175 nan 8.150 nan 0.000 0.509 68 G N 0.753 109.104 108.800 -0.748 0.000 2.391 68 G HA2 0.570 4.530 3.960 -0.000 0.000 0.234 68 G HA3 0.570 4.530 3.960 -0.000 0.000 0.234 68 G C 0.177 174.841 174.900 -0.393 0.000 1.284 68 G CA 0.473 45.178 45.100 -0.657 0.000 0.873 68 G HN 1.810 nan 8.290 nan 0.000 0.549 69 K N 2.584 122.936 120.400 -0.079 0.000 2.323 69 K HA 0.425 4.744 4.320 -0.000 0.000 0.360 69 K C 0.014 176.798 176.600 0.308 0.000 1.549 69 K CA -0.402 55.983 56.287 0.162 0.000 1.091 69 K CB -0.397 32.222 32.500 0.198 0.000 1.414 69 K HN 0.837 nan 8.250 nan 0.000 0.485 70 R N -0.297 120.317 120.500 0.191 0.000 3.006 70 R HA 0.785 5.125 4.340 -0.000 0.000 0.150 70 R C 0.878 177.232 176.300 0.090 0.000 1.285 70 R CA -0.159 56.042 56.100 0.168 0.000 0.813 70 R CB 1.145 31.542 30.300 0.161 0.000 1.582 70 R HN 0.603 nan 8.270 nan 0.000 0.441 71 G N -1.304 107.536 108.800 0.065 0.000 2.521 71 G HA2 0.478 4.438 3.960 -0.000 0.000 0.323 71 G HA3 0.478 4.438 3.960 -0.000 0.000 0.323 71 G C 0.022 174.944 174.900 0.036 0.000 1.211 71 G CA -0.054 45.071 45.100 0.042 0.000 0.979 71 G HN 0.705 nan 8.290 nan 0.000 0.490 72 G N -0.837 107.979 108.800 0.027 0.000 2.536 72 G HA2 0.149 4.109 3.960 -0.000 0.000 0.280 72 G HA3 0.149 4.109 3.960 -0.000 0.000 0.280 72 G C 1.096 176.010 174.900 0.024 0.000 1.152 72 G CA 2.087 47.201 45.100 0.022 0.000 0.970 72 G HN 1.611 nan 8.290 nan 0.000 0.549 73 K N 0.047 120.460 120.400 0.022 0.000 2.386 73 K HA 0.637 4.957 4.320 -0.000 0.000 0.237 73 K C -1.361 175.252 176.600 0.022 0.000 1.122 73 K CA 1.140 57.440 56.287 0.021 0.000 0.838 73 K CB -1.364 31.146 32.500 0.016 0.000 1.364 73 K HN 0.856 nan 8.250 nan 0.000 0.440 74 P HA 0.194 nan 4.420 nan 0.000 0.261 74 P C -0.788 176.516 177.300 0.008 0.000 1.203 74 P CA 0.065 63.171 63.100 0.010 0.000 0.767 74 P CB 0.716 32.419 31.700 0.004 0.000 0.785 75 S N 3.879 119.582 115.700 0.005 0.000 2.489 75 S HA 0.622 5.092 4.470 -0.000 0.000 0.291 75 S C -2.113 172.468 174.600 -0.031 0.000 1.151 75 S CA -1.435 56.755 58.200 -0.017 0.000 1.082 75 S CB 0.556 63.751 63.200 -0.008 0.000 1.019 75 S HN 0.274 nan 8.310 nan 0.000 0.492 76 P HA 0.279 nan 4.420 nan 0.000 0.271 76 P C -0.423 176.848 177.300 -0.047 0.000 1.218 76 P CA -0.538 62.529 63.100 -0.054 0.000 0.780 76 P CB 0.548 32.202 31.700 -0.076 0.000 0.901 77 K N 1.457 121.839 120.400 -0.030 0.000 2.286 77 K HA -0.065 4.255 4.320 -0.000 0.000 0.256 77 K C 1.551 178.134 176.600 -0.028 0.000 0.999 77 K CA 0.042 56.317 56.287 -0.020 0.000 0.908 77 K CB 0.253 32.747 32.500 -0.010 0.000 0.981 77 K HN 0.179 nan 8.250 nan 0.000 0.500 78 Q N 1.947 121.738 119.800 -0.016 0.000 2.133 78 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 78 Q C 1.730 177.717 176.000 -0.022 0.000 0.991 78 Q CA 1.944 57.736 55.803 -0.017 0.000 0.867 78 Q CB -0.149 28.588 28.738 -0.001 0.000 0.911 78 Q HN 0.632 nan 8.270 nan 0.000 0.417 79 R N -0.203 120.288 120.500 -0.015 0.000 2.092 79 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 79 R C 1.425 177.709 176.300 -0.027 0.000 1.119 79 R CA 1.428 57.520 56.100 -0.012 0.000 0.970 79 R CB -0.115 30.184 30.300 -0.000 0.000 0.864 79 R HN 0.374 nan 8.270 nan 0.000 0.440 80 D N 0.653 121.033 120.400 -0.034 0.000 2.087 80 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 80 D C 1.957 178.222 176.300 -0.060 0.000 0.993 80 D CA 1.343 55.316 54.000 -0.046 0.000 0.828 80 D CB -0.356 40.416 40.800 -0.048 0.000 0.968 80 D HN 0.236 nan 8.370 nan 0.000 0.448 81 I N 1.074 121.605 120.570 -0.066 0.000 2.151 81 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 81 I C 2.467 178.548 176.117 -0.060 0.000 1.080 81 I CA 1.061 62.316 61.300 -0.074 0.000 1.339 81 I CB -0.187 37.764 38.000 -0.082 0.000 1.039 81 I HN -0.098 nan 8.210 nan 0.000 0.409 82 S N 0.590 116.261 115.700 -0.049 0.000 2.370 82 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 82 S C 1.977 176.534 174.600 -0.073 0.000 1.033 82 S CA 1.270 59.443 58.200 -0.046 0.000 1.011 82 S CB -0.352 62.831 63.200 -0.028 0.000 0.852 82 S HN 0.343 nan 8.310 nan 0.000 0.457 83 L N 0.805 121.974 121.223 -0.089 0.000 2.093 83 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 83 L C 2.670 179.470 176.870 -0.118 0.000 1.085 83 L CA 1.014 55.767 54.840 -0.144 0.000 0.755 83 L CB -0.403 41.580 42.059 -0.127 0.000 0.904 83 L HN 0.197 nan 8.230 nan 0.000 0.435 84 R N 1.062 121.512 120.500 -0.083 0.000 2.096 84 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 84 R C 2.098 178.363 176.300 -0.058 0.000 1.139 84 R CA 1.823 57.883 56.100 -0.067 0.000 0.952 84 R CB -0.862 29.400 30.300 -0.064 0.000 0.854 84 R HN 0.274 nan 8.270 nan 0.000 0.436 85 L N 0.116 121.307 121.223 -0.054 0.000 2.131 85 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 85 L C 2.401 179.250 176.870 -0.035 0.000 1.092 85 L CA 1.306 56.126 54.840 -0.033 0.000 0.759 85 L CB -0.652 41.395 42.059 -0.020 0.000 0.903 85 L HN 0.255 nan 8.230 nan 0.000 0.435 86 V N -2.040 117.828 119.914 -0.076 0.000 2.591 86 V HA -0.166 3.954 4.120 -0.000 0.000 0.249 86 V C 2.160 178.216 176.094 -0.064 0.000 1.053 86 V CA 1.566 63.818 62.300 -0.080 0.000 1.068 86 V CB -0.129 31.584 31.823 -0.183 0.000 0.689 86 V HN 0.505 nan 8.190 nan 0.000 0.462 87 E N -0.129 120.027 120.200 -0.074 0.000 2.031 87 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 87 E C 2.169 178.752 176.600 -0.028 0.000 0.994 87 E CA 1.684 58.053 56.400 -0.051 0.000 0.800 87 E CB -0.110 29.557 29.700 -0.055 0.000 0.752 87 E HN 0.530 nan 8.360 nan 0.000 0.447 88 L N 0.881 122.090 121.223 -0.024 0.000 2.079 88 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 88 L C 2.423 179.290 176.870 -0.004 0.000 1.081 88 L CA 1.963 56.795 54.840 -0.013 0.000 0.752 88 L CB -1.479 40.573 42.059 -0.012 0.000 0.896 88 L HN 0.183 nan 8.230 nan 0.000 0.433 89 A N -0.645 122.176 122.820 0.002 0.000 1.840 89 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 89 A C 2.316 179.910 177.584 0.017 0.000 1.198 89 A CA 0.985 53.033 52.037 0.018 0.000 0.608 89 A CB -0.396 18.627 19.000 0.038 0.000 0.839 89 A HN 0.315 nan 8.150 nan 0.000 0.443 90 R N -0.141 120.366 120.500 0.013 0.000 2.170 90 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 90 R C 1.979 178.285 176.300 0.010 0.000 1.145 90 R CA 1.286 57.395 56.100 0.015 0.000 0.984 90 R CB -0.638 29.667 30.300 0.009 0.000 0.869 90 R HN 0.515 nan 8.270 nan 0.000 0.455 91 A N -0.084 122.738 122.820 0.004 0.000 2.218 91 A HA 0.267 4.587 4.320 -0.000 0.000 0.209 91 A C 1.417 179.002 177.584 0.002 0.000 1.168 91 A CA 0.835 52.873 52.037 0.001 0.000 0.804 91 A CB 0.172 19.170 19.000 -0.003 0.000 0.834 91 A HN 0.443 nan 8.150 nan 0.000 0.482 92 G N -0.708 108.095 108.800 0.005 0.000 2.148 92 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.203 92 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.203 92 G C -0.138 174.760 174.900 -0.004 0.000 0.993 92 G CA -0.018 45.084 45.100 0.003 0.000 0.661 92 G HN 0.563 nan 8.290 nan 0.000 0.518 93 N N 0.324 119.020 118.700 -0.006 0.000 2.508 93 N HA 0.471 5.211 4.740 -0.000 0.000 0.264 93 N C 0.564 176.058 175.510 -0.026 0.000 1.216 93 N CA -0.098 52.943 53.050 -0.016 0.000 0.943 93 N CB 0.325 38.803 38.487 -0.014 0.000 1.113 93 N HN 0.324 nan 8.380 nan 0.000 0.447 94 R N 1.227 121.697 120.500 -0.051 0.000 2.248 94 R HA 0.208 4.548 4.340 -0.000 0.000 0.337 94 R C -0.880 175.365 176.300 -0.092 0.000 1.085 94 R CA -0.318 55.725 56.100 -0.094 0.000 0.934 94 R CB 0.184 30.400 30.300 -0.139 0.000 1.034 94 R HN 0.227 nan 8.270 nan 0.000 0.465 95 V N 5.489 125.366 119.914 -0.062 0.000 2.370 95 V HA 0.209 4.328 4.120 -0.000 0.000 0.279 95 V C -0.443 175.643 176.094 -0.014 0.000 1.029 95 V CA -0.829 61.458 62.300 -0.022 0.000 0.870 95 V CB 1.328 33.161 31.823 0.017 0.000 0.984 95 V HN 0.453 nan 8.190 nan 0.000 0.451 96 L N 6.161 127.379 121.223 -0.009 0.000 2.316 96 L HA 0.667 5.007 4.340 -0.000 0.000 0.280 96 L C -0.307 176.604 176.870 0.069 0.000 1.006 96 L CA -0.848 54.012 54.840 0.034 0.000 0.836 96 L CB 1.216 43.268 42.059 -0.010 0.000 1.221 96 L HN 0.599 nan 8.230 nan 0.000 0.418 97 R N 5.126 125.683 120.500 0.096 0.000 2.248 97 R HA 0.395 4.734 4.340 -0.000 0.000 0.337 97 R C -1.323 175.031 176.300 0.089 0.000 1.106 97 R CA -0.266 55.880 56.100 0.078 0.000 0.959 97 R CB -0.213 30.126 30.300 0.065 0.000 1.075 97 R HN 0.833 nan 8.270 nan 0.000 0.480 98 L N 5.977 127.262 121.223 0.102 0.000 2.278 98 L HA 0.306 4.646 4.340 -0.000 0.000 0.287 98 L C -0.245 176.687 176.870 0.103 0.000 1.072 98 L CA -0.142 54.762 54.840 0.106 0.000 0.819 98 L CB 0.473 42.608 42.059 0.126 0.000 1.176 98 L HN 0.629 nan 8.230 nan 0.000 0.435 99 K N 3.726 124.170 120.400 0.073 0.000 2.203 99 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 99 K C 0.071 176.711 176.600 0.066 0.000 0.944 99 K CA -0.760 55.569 56.287 0.070 0.000 0.829 99 K CB 1.783 34.311 32.500 0.047 0.000 1.125 99 K HN 0.596 nan 8.250 nan 0.000 0.430 100 G N 0.286 109.134 108.800 0.080 0.000 2.483 100 G HA2 0.381 4.341 3.960 -0.000 0.000 0.248 100 G HA3 0.381 4.341 3.960 -0.000 0.000 0.248 100 G C 0.715 175.657 174.900 0.070 0.000 1.248 100 G CA 0.497 45.641 45.100 0.073 0.000 0.838 100 G HN 0.798 nan 8.290 nan 0.000 0.566 101 G N 1.847 110.681 108.800 0.057 0.000 2.561 101 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.289 101 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.289 101 G C 0.076 174.993 174.900 0.029 0.000 1.169 101 G CA 0.823 45.959 45.100 0.060 0.000 0.980 101 G HN 1.106 nan 8.290 nan 0.000 0.550 102 D N 0.981 121.394 120.400 0.023 0.000 2.192 102 D HA 0.652 5.292 4.640 -0.000 0.000 0.246 102 D C -1.114 175.156 176.300 -0.051 0.000 1.042 102 D CA -1.674 52.305 54.000 -0.035 0.000 0.847 102 D CB 1.864 42.633 40.800 -0.050 0.000 1.186 102 D HN 0.061 nan 8.370 nan 0.000 0.461 103 P HA -0.058 nan 4.420 nan 0.000 0.221 103 P C 0.312 177.616 177.300 0.007 0.000 1.145 103 P CA 1.105 64.115 63.100 -0.150 0.000 0.795 103 P CB 0.095 31.568 31.700 -0.378 0.000 0.775 104 F N -2.456 117.443 119.950 -0.085 0.000 2.661 104 F HA 0.141 4.668 4.527 -0.000 0.000 0.306 104 F C 0.421 176.073 175.800 -0.246 0.000 1.094 104 F CA -0.427 57.492 58.000 -0.136 0.000 1.254 104 F CB 0.856 39.782 39.000 -0.124 0.000 1.040 104 F HN -0.412 nan 8.300 nan 0.000 0.562 105 V N 1.393 121.261 119.914 -0.077 0.000 2.180 105 V HA 0.159 4.279 4.120 -0.000 0.000 0.265 105 V C -0.438 175.518 176.094 -0.231 0.000 1.214 105 V CA -0.229 61.865 62.300 -0.345 0.000 1.130 105 V CB -1.178 30.461 31.823 -0.306 0.000 1.266 105 V HN 0.466 nan 8.190 nan 0.000 0.473 106 F N 1.406 121.298 119.950 -0.096 0.000 2.900 106 F HA -0.176 4.350 4.527 -0.000 0.000 0.297 106 F C 1.495 177.290 175.800 -0.008 0.000 0.822 106 F CA 0.318 58.268 58.000 -0.085 0.000 1.393 106 F CB -1.258 37.636 39.000 -0.176 0.000 1.485 106 F HN 0.481 nan 8.300 nan 0.000 0.495 107 G N -0.632 108.258 108.800 0.149 0.000 3.377 107 G HA2 0.389 4.348 3.960 -0.000 0.000 0.257 107 G HA3 0.389 4.348 3.960 -0.000 0.000 0.257 107 G C 0.776 175.741 174.900 0.108 0.000 1.038 107 G CA 0.316 45.491 45.100 0.125 0.000 0.809 107 G HN 0.298 nan 8.290 nan 0.000 0.526 108 R N -1.291 119.275 120.500 0.110 0.000 3.989 108 R HA -0.205 4.135 4.340 -0.000 0.000 0.377 108 R C 1.946 178.298 176.300 0.086 0.000 1.158 108 R CA 0.849 56.997 56.100 0.079 0.000 1.035 108 R CB -1.565 28.771 30.300 0.061 0.000 1.557 108 R HN 0.421 nan 8.270 nan 0.000 0.551 109 G N -0.754 108.142 108.800 0.160 0.000 2.418 109 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 109 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 109 G C 1.477 176.549 174.900 0.286 0.000 1.158 109 G CA 0.973 46.216 45.100 0.238 0.000 0.771 109 G HN 0.478 nan 8.290 nan 0.000 0.545 110 G N 0.603 109.510 108.800 0.177 0.000 2.446 110 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 110 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 110 G C 1.605 176.464 174.900 -0.068 0.000 1.168 110 G CA 1.206 46.248 45.100 -0.096 0.000 0.771 110 G HN 0.526 nan 8.290 nan 0.000 0.551 111 E N 0.398 120.576 120.200 -0.036 0.000 2.023 111 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 111 E C 2.477 179.050 176.600 -0.044 0.000 1.003 111 E CA 1.205 57.584 56.400 -0.035 0.000 0.809 111 E CB -0.180 29.514 29.700 -0.011 0.000 0.755 111 E HN 0.566 nan 8.360 nan 0.000 0.449 112 E N 0.513 120.693 120.200 -0.032 0.000 2.086 112 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 112 E C 2.085 178.601 176.600 -0.140 0.000 1.012 112 E CA 1.162 57.529 56.400 -0.055 0.000 0.812 112 E CB -0.210 29.471 29.700 -0.031 0.000 0.743 112 E HN 0.253 nan 8.360 nan 0.000 0.453 113 A N 0.869 123.554 122.820 -0.225 0.000 1.933 113 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 113 A C 2.107 179.447 177.584 -0.406 0.000 1.175 113 A CA 0.925 52.620 52.037 -0.570 0.000 0.628 113 A CB -0.381 18.213 19.000 -0.676 0.000 0.814 113 A HN 0.108 nan 8.150 nan 0.000 0.444 114 L N -0.141 120.963 121.223 -0.199 0.000 2.046 114 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 114 L C 2.685 179.520 176.870 -0.058 0.000 1.077 114 L CA 2.478 57.253 54.840 -0.108 0.000 0.747 114 L CB -1.370 40.645 42.059 -0.074 0.000 0.896 114 L HN 0.390 nan 8.230 nan 0.000 0.432 115 T N -0.661 113.874 114.554 -0.031 0.000 2.746 115 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 115 T C 1.887 176.670 174.700 0.138 0.000 1.039 115 T CA 0.860 63.003 62.100 0.072 0.000 1.142 115 T CB -0.193 68.714 68.868 0.066 0.000 0.866 115 T HN 0.030 nan 8.240 nan 0.000 0.444 116 L N 1.079 122.308 121.223 0.011 0.000 1.990 116 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 116 L C 2.674 179.601 176.870 0.096 0.000 1.072 116 L CA 1.422 56.281 54.840 0.032 0.000 0.755 116 L CB -1.451 40.547 42.059 -0.102 0.000 0.889 116 L HN 0.150 nan 8.230 nan 0.000 0.432 117 V N -0.630 119.311 119.914 0.045 0.000 2.255 117 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 117 V C 2.506 178.624 176.094 0.039 0.000 1.051 117 V CA 1.824 64.180 62.300 0.093 0.000 1.018 117 V CB -0.630 31.247 31.823 0.090 0.000 0.641 117 V HN 0.543 nan 8.190 nan 0.000 0.445 118 E N -0.374 119.815 120.200 -0.017 0.000 2.172 118 E HA -0.300 4.050 4.350 -0.000 0.000 0.213 118 E C 1.561 178.018 176.600 -0.239 0.000 1.051 118 E CA 1.999 58.309 56.400 -0.150 0.000 0.860 118 E CB -0.137 29.444 29.700 -0.200 0.000 0.755 118 E HN 0.742 nan 8.360 nan 0.000 0.462 119 H N -0.702 118.379 119.070 0.017 0.000 2.487 119 H HA 0.119 4.675 4.556 -0.000 0.000 0.290 119 H C -0.074 175.275 175.328 0.034 0.000 1.081 119 H CA 0.179 56.240 56.048 0.020 0.000 1.116 119 H CB 0.612 30.382 29.762 0.014 0.000 1.560 119 H HN 0.163 nan 8.280 nan 0.000 0.548 120 Q N 0.012 119.877 119.800 0.109 0.000 2.451 120 Q HA -0.137 4.203 4.340 -0.000 0.000 0.305 120 Q C -0.819 175.251 176.000 0.117 0.000 1.345 120 Q CA 0.287 56.148 55.803 0.097 0.000 0.854 120 Q CB -1.765 27.014 28.738 0.068 0.000 1.162 120 Q HN 0.185 nan 8.270 nan 0.000 0.440 121 V N 1.190 121.194 119.914 0.150 0.000 2.384 121 V HA 0.526 4.645 4.120 -0.000 0.000 0.287 121 V C -1.774 174.452 176.094 0.220 0.000 1.020 121 V CA -1.677 60.716 62.300 0.156 0.000 0.850 121 V CB 1.686 33.594 31.823 0.141 0.000 0.987 121 V HN 0.131 nan 8.190 nan 0.000 0.436 122 P HA 0.441 nan 4.420 nan 0.000 0.275 122 P C -1.026 176.437 177.300 0.272 0.000 1.228 122 P CA -0.070 63.133 63.100 0.172 0.000 0.786 122 P CB 0.622 32.371 31.700 0.082 0.000 0.927 123 F N -0.954 119.029 119.950 0.055 0.000 2.645 123 F HA 0.753 5.279 4.527 -0.001 0.000 0.310 123 F C -0.854 174.904 175.800 -0.069 0.000 1.102 123 F CA -1.418 56.613 58.000 0.053 0.000 0.952 123 F CB 1.828 40.858 39.000 0.051 0.000 1.326 123 F HN 0.257 nan 8.300 nan 0.000 0.456 124 R N 2.433 122.840 120.500 -0.156 0.000 2.803 124 R HA 0.715 5.054 4.340 -0.000 0.000 0.276 124 R C -1.769 174.388 176.300 -0.238 0.000 0.978 124 R CA -0.841 54.946 56.100 -0.522 0.000 0.939 124 R CB 1.772 31.340 30.300 -1.220 0.000 1.179 124 R HN 0.772 nan 8.270 nan 0.000 0.472 125 I N 3.685 124.096 120.570 -0.265 0.000 2.404 125 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 125 I C -0.489 175.426 176.117 -0.336 0.000 0.992 125 I CA -0.800 60.362 61.300 -0.230 0.000 1.149 125 I CB 1.792 39.642 38.000 -0.250 0.000 1.315 125 I HN 0.363 nan 8.210 nan 0.000 0.446 126 V N 8.400 128.153 119.914 -0.267 0.000 2.304 126 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 126 V C -2.169 173.834 176.094 -0.151 0.000 1.018 126 V CA -1.746 60.432 62.300 -0.203 0.000 0.814 126 V CB 1.418 33.187 31.823 -0.090 0.000 1.021 126 V HN 0.572 nan 8.190 nan 0.000 0.440 127 P HA 0.236 nan 4.420 nan 0.000 0.267 127 P C 0.273 177.535 177.300 -0.063 0.000 1.201 127 P CA 0.528 63.552 63.100 -0.126 0.000 0.775 127 P CB 0.672 32.319 31.700 -0.088 0.000 0.854 128 G N 1.549 110.315 108.800 -0.056 0.000 2.605 128 G HA2 0.551 4.511 3.960 -0.000 0.000 0.296 128 G HA3 0.551 4.511 3.960 -0.000 0.000 0.296 128 G C -1.157 173.737 174.900 -0.009 0.000 1.304 128 G CA -0.589 44.499 45.100 -0.021 0.000 0.941 128 G HN 0.313 nan 8.290 nan 0.000 0.475 129 I N 1.295 121.868 120.570 0.006 0.000 2.533 129 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 129 I C 1.077 177.211 176.117 0.029 0.000 1.109 129 I CA 0.086 61.398 61.300 0.019 0.000 1.412 129 I CB 0.782 38.797 38.000 0.026 0.000 1.396 129 I HN 0.318 nan 8.210 nan 0.000 0.543 130 T N 4.829 119.409 114.554 0.045 0.000 2.909 130 T HA 0.462 4.811 4.350 -0.000 0.000 0.286 130 T C 1.226 175.994 174.700 0.113 0.000 1.002 130 T CA -0.104 62.056 62.100 0.100 0.000 1.074 130 T CB 1.220 70.147 68.868 0.098 0.000 0.984 130 T HN 0.704 nan 8.240 nan 0.000 0.495 131 A N 3.534 126.427 122.820 0.122 0.000 2.019 131 A HA 0.122 4.441 4.320 -0.000 0.000 0.219 131 A C 2.270 179.844 177.584 -0.017 0.000 1.164 131 A CA 1.767 53.807 52.037 0.005 0.000 0.644 131 A CB -1.071 17.890 19.000 -0.065 0.000 0.805 131 A HN 0.974 nan 8.150 nan 0.000 0.449 132 G N -1.100 107.730 108.800 0.051 0.000 2.625 132 G HA2 0.116 4.076 3.960 -0.000 0.000 0.214 132 G HA3 0.116 4.076 3.960 -0.000 0.000 0.214 132 G C 1.182 176.264 174.900 0.302 0.000 1.132 132 G CA 1.113 46.319 45.100 0.177 0.000 0.782 132 G HN 0.509 nan 8.290 nan 0.000 0.538 133 I N -1.159 119.530 120.570 0.199 0.000 3.664 133 I HA 0.205 4.375 4.170 -0.000 0.000 0.251 133 I C 2.779 178.995 176.117 0.165 0.000 1.134 133 I CA 0.536 61.953 61.300 0.194 0.000 1.520 133 I CB -0.363 37.727 38.000 0.150 0.000 1.638 133 I HN 0.026 nan 8.210 nan 0.000 0.431 134 G N 0.829 109.712 108.800 0.138 0.000 2.418 134 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 134 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 134 G C 1.628 176.633 174.900 0.175 0.000 1.158 134 G CA 1.004 46.206 45.100 0.170 0.000 0.771 134 G HN 0.485 nan 8.290 nan 0.000 0.545 135 G N 0.829 109.670 108.800 0.068 0.000 2.440 135 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 135 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 135 G C 1.776 176.736 174.900 0.102 0.000 1.154 135 G CA 0.694 45.805 45.100 0.018 0.000 0.767 135 G HN 0.412 nan 8.290 nan 0.000 0.552 136 L N 0.496 121.787 121.223 0.113 0.000 2.141 136 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 136 L C 3.383 180.354 176.870 0.168 0.000 1.094 136 L CA 0.828 55.735 54.840 0.111 0.000 0.763 136 L CB -0.356 41.762 42.059 0.098 0.000 0.908 136 L HN 0.339 nan 8.230 nan 0.000 0.437 137 A N -0.801 122.167 122.820 0.247 0.000 1.972 137 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 137 A C 1.862 179.692 177.584 0.410 0.000 1.169 137 A CA 1.332 53.564 52.037 0.325 0.000 0.635 137 A CB -0.710 18.503 19.000 0.354 0.000 0.810 137 A HN 0.390 nan 8.150 nan 0.000 0.446 138 Y N -0.701 119.694 120.300 0.158 0.000 2.616 138 Y HA 0.196 4.746 4.550 -0.000 0.000 0.296 138 Y C 2.221 178.002 175.900 -0.199 0.000 1.154 138 Y CA 0.247 58.338 58.100 -0.015 0.000 1.325 138 Y CB -0.131 38.322 38.460 -0.012 0.000 1.007 138 Y HN 0.328 nan 8.280 nan 0.000 0.542 139 A N -1.069 121.781 122.820 0.050 0.000 2.465 139 A HA 0.489 4.808 4.320 -0.000 0.000 0.255 139 A C 1.820 179.383 177.584 -0.034 0.000 1.274 139 A CA 0.418 52.440 52.037 -0.026 0.000 0.920 139 A CB -0.792 18.218 19.000 0.015 0.000 1.033 139 A HN 0.425 nan 8.150 nan 0.000 0.516 140 G N -0.148 108.645 108.800 -0.011 0.000 2.198 140 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.260 140 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.260 140 G C -0.042 174.897 174.900 0.066 0.000 1.025 140 G CA 0.661 45.797 45.100 0.060 0.000 0.769 140 G HN 0.584 nan 8.290 nan 0.000 0.507 141 I N 0.951 121.566 120.570 0.076 0.000 2.411 141 I HA 0.308 4.477 4.170 -0.000 0.000 0.284 141 I C -2.281 173.884 176.117 0.080 0.000 1.012 141 I CA -2.480 58.852 61.300 0.053 0.000 1.119 141 I CB 2.242 40.263 38.000 0.035 0.000 1.261 141 I HN -0.150 nan 8.210 nan 0.000 0.448 142 P HA 0.065 nan 4.420 nan 0.000 0.275 142 P C 0.991 178.346 177.300 0.091 0.000 1.228 142 P CA -0.420 62.736 63.100 0.093 0.000 0.786 142 P CB 1.030 32.782 31.700 0.087 0.000 0.927 143 V N -0.534 119.450 119.914 0.118 0.000 2.719 143 V HA 0.034 4.154 4.120 -0.000 0.000 0.252 143 V C 0.764 176.910 176.094 0.086 0.000 1.065 143 V CA 1.582 63.948 62.300 0.110 0.000 1.086 143 V CB -1.498 30.450 31.823 0.208 0.000 0.700 143 V HN 0.680 nan 8.190 nan 0.000 0.467 144 T N -0.942 113.673 114.554 0.102 0.000 2.893 144 T HA 0.678 5.028 4.350 -0.000 0.000 0.293 144 T C -1.122 173.661 174.700 0.139 0.000 1.027 144 T CA -0.382 61.769 62.100 0.086 0.000 0.988 144 T CB 2.297 71.194 68.868 0.048 0.000 1.043 144 T HN 0.591 nan 8.240 nan 0.000 0.461 145 H N 0.895 119.961 119.070 -0.007 0.000 3.128 145 H HA 0.410 4.965 4.556 -0.000 0.000 0.336 145 H C 0.939 176.256 175.328 -0.018 0.000 1.026 145 H CA -0.714 55.332 56.048 -0.003 0.000 1.376 145 H CB 1.655 31.429 29.762 0.021 0.000 1.882 145 H HN 0.784 nan 8.280 nan 0.000 0.479 146 R N 2.435 122.684 120.500 -0.419 0.000 2.193 146 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 146 R C 1.002 177.244 176.300 -0.096 0.000 1.110 146 R CA 1.889 57.815 56.100 -0.290 0.000 0.988 146 R CB -0.076 30.066 30.300 -0.264 0.000 0.871 146 R HN 0.567 nan 8.270 nan 0.000 0.458 147 E N -0.044 120.042 120.200 -0.189 0.000 2.482 147 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 147 E C 0.747 177.404 176.600 0.095 0.000 1.047 147 E CA 0.443 56.849 56.400 0.010 0.000 0.869 147 E CB 0.461 30.200 29.700 0.065 0.000 0.836 147 E HN 0.259 nan 8.360 nan 0.000 0.520 148 V N 0.402 120.389 119.914 0.122 0.000 3.159 148 V HA 0.097 4.217 4.120 -0.000 0.000 0.234 148 V C -0.353 175.816 176.094 0.125 0.000 1.313 148 V CA 0.365 62.740 62.300 0.126 0.000 1.271 148 V CB 0.690 32.602 31.823 0.148 0.000 1.053 148 V HN 0.293 nan 8.190 nan 0.000 0.476 149 N N -1.170 117.618 118.700 0.148 0.000 2.367 149 N HA 0.238 4.978 4.740 -0.000 0.000 0.278 149 N C -0.723 174.901 175.510 0.189 0.000 1.117 149 N CA -0.537 52.612 53.050 0.165 0.000 0.867 149 N CB 1.001 39.538 38.487 0.083 0.000 1.649 149 N HN 0.246 nan 8.380 nan 0.000 0.479 150 H N -0.147 118.929 119.070 0.010 0.000 2.528 150 H HA 0.546 5.101 4.556 -0.000 0.000 0.282 150 H C -0.378 174.961 175.328 0.018 0.000 1.097 150 H CA -0.304 55.751 56.048 0.012 0.000 1.121 150 H CB 0.968 30.733 29.762 0.006 0.000 1.590 150 H HN 0.765 nan 8.280 nan 0.000 0.553 151 A N 1.143 124.027 122.820 0.107 0.000 2.555 151 A HA 0.501 4.821 4.320 -0.000 0.000 0.297 151 A C -1.094 176.504 177.584 0.023 0.000 1.060 151 A CA -0.584 51.493 52.037 0.066 0.000 0.710 151 A CB 1.170 20.206 19.000 0.060 0.000 1.282 151 A HN 0.038 nan 8.150 nan 0.000 0.399 152 V N -0.045 119.869 119.914 0.000 0.000 2.823 152 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 152 V C -0.056 175.936 176.094 -0.170 0.000 1.072 152 V CA -0.687 61.533 62.300 -0.133 0.000 0.937 152 V CB 1.808 33.462 31.823 -0.282 0.000 1.013 152 V HN 0.849 nan 8.190 nan 0.000 0.430 153 T N 3.767 118.164 114.554 -0.263 0.000 2.792 153 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 153 T C -0.868 173.649 174.700 -0.306 0.000 0.990 153 T CA -0.005 62.002 62.100 -0.156 0.000 0.960 153 T CB 0.713 69.549 68.868 -0.053 0.000 0.939 153 T HN 0.396 nan 8.240 nan 0.000 0.439 154 F N 4.682 124.710 119.950 0.129 0.000 2.420 154 F HA 0.656 5.183 4.527 -0.000 0.000 0.342 154 F C 0.330 176.290 175.800 0.267 0.000 1.113 154 F CA -1.245 56.895 58.000 0.232 0.000 1.059 154 F CB 1.049 40.194 39.000 0.242 0.000 1.128 154 F HN 0.262 nan 8.300 nan 0.000 0.475 155 L N 0.045 121.527 121.223 0.432 0.000 2.341 155 L HA 0.772 5.112 4.340 -0.000 0.000 0.254 155 L C -1.074 175.818 176.870 0.035 0.000 1.040 155 L CA -0.668 54.335 54.840 0.273 0.000 0.837 155 L CB 1.854 43.960 42.059 0.078 0.000 1.425 155 L HN 0.512 nan 8.230 nan 0.000 0.414 156 T N -0.462 113.865 114.554 -0.379 0.000 2.859 156 T HA 0.620 4.970 4.350 -0.000 0.000 0.281 156 T C 0.693 175.343 174.700 -0.083 0.000 1.005 156 T CA 0.247 62.059 62.100 -0.480 0.000 1.025 156 T CB 1.216 69.422 68.868 -1.103 0.000 0.977 156 T HN 0.949 nan 8.240 nan 0.000 0.458 157 G N 2.316 111.158 108.800 0.070 0.000 3.371 157 G HA2 0.169 4.128 3.960 -0.000 0.000 0.248 157 G HA3 0.169 4.128 3.960 -0.000 0.000 0.248 157 G C 0.224 175.279 174.900 0.258 0.000 1.161 157 G CA 0.003 45.227 45.100 0.207 0.000 0.796 157 G HN 0.773 nan 8.290 nan 0.000 0.539 158 H N 0.572 119.670 119.070 0.047 0.000 2.856 158 H HA 0.164 4.719 4.556 -0.000 0.000 0.355 158 H C -0.730 174.601 175.328 0.005 0.000 1.079 158 H CA -0.682 55.406 56.048 0.065 0.000 1.240 158 H CB 2.117 31.913 29.762 0.057 0.000 1.701 158 H HN 0.098 nan 8.280 nan 0.000 0.527 168 I N 2.874 123.334 120.570 -0.182 0.000 2.683 168 I HA 0.014 4.184 4.170 -0.000 0.000 0.286 168 I C 0.722 176.568 176.117 -0.452 0.000 1.175 168 I CA 0.559 61.603 61.300 -0.425 0.000 1.429 168 I CB 0.442 37.947 38.000 -0.825 0.000 1.371 168 I HN 0.498 nan 8.210 nan 0.000 0.569 169 N N 5.428 123.938 118.700 -0.317 0.000 2.402 169 N HA 0.046 4.785 4.740 -0.000 0.000 0.252 169 N C 0.355 175.745 175.510 -0.200 0.000 1.118 169 N CA -0.447 52.502 53.050 -0.167 0.000 0.945 169 N CB 0.492 38.932 38.487 -0.080 0.000 1.147 169 N HN 0.556 nan 8.380 nan 0.000 0.495 170 W N 1.970 123.274 121.300 0.006 0.000 2.518 170 W HA -0.047 4.613 4.660 -0.000 0.000 0.273 170 W C 2.458 178.981 176.519 0.005 0.000 1.247 170 W CA -0.088 57.260 57.345 0.006 0.000 1.288 170 W CB 0.113 29.576 29.460 0.004 0.000 1.107 170 W HN 0.625 nan 8.180 nan 0.000 0.586 171 Q N 0.783 120.700 119.800 0.195 0.000 2.079 171 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 171 Q C 2.232 178.273 176.000 0.069 0.000 0.974 171 Q CA 2.372 58.244 55.803 0.116 0.000 0.840 171 Q CB -1.130 27.658 28.738 0.083 0.000 0.898 171 Q HN 0.165 nan 8.270 nan 0.000 0.430 172 G N 0.938 109.759 108.800 0.035 0.000 2.480 172 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 172 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 172 G C 1.539 176.439 174.900 0.001 0.000 1.200 172 G CA 1.102 46.203 45.100 0.002 0.000 0.782 172 G HN 0.420 nan 8.290 nan 0.000 0.554 173 I N 1.532 122.091 120.570 -0.019 0.000 2.208 173 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 173 I C 3.264 179.414 176.117 0.055 0.000 1.097 173 I CA 0.920 62.215 61.300 -0.009 0.000 1.363 173 I CB -0.252 37.703 38.000 -0.076 0.000 1.051 173 I HN 0.271 nan 8.210 nan 0.000 0.413 174 A N 0.345 123.228 122.820 0.106 0.000 1.836 174 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 174 A C 1.747 179.366 177.584 0.057 0.000 1.214 174 A CA 2.248 54.346 52.037 0.103 0.000 0.636 174 A CB -0.978 18.092 19.000 0.117 0.000 0.847 174 A HN 0.483 nan 8.150 nan 0.000 0.451 175 S N -1.318 114.408 115.700 0.045 0.000 2.912 175 S HA 0.551 5.021 4.470 -0.000 0.000 0.184 175 S C 0.287 174.899 174.600 0.020 0.000 1.390 175 S CA 0.195 58.412 58.200 0.028 0.000 1.088 175 S CB 0.142 63.355 63.200 0.022 0.000 1.284 175 S HN 1.168 nan 8.310 nan 0.000 0.502 176 G N 0.547 109.358 108.800 0.018 0.000 4.596 176 G HA2 0.457 4.416 3.960 -0.000 0.000 0.276 176 G HA3 0.457 4.416 3.960 -0.000 0.000 0.276 176 G C -0.303 174.603 174.900 0.010 0.000 1.013 176 G CA -0.038 45.068 45.100 0.011 0.000 0.778 176 G HN 1.097 nan 8.290 nan 0.000 0.389 177 S N -0.869 114.837 115.700 0.010 0.000 2.570 177 S HA 0.488 4.958 4.470 -0.000 0.000 0.286 177 S C -2.891 171.712 174.600 0.005 0.000 1.143 177 S CA -0.907 57.297 58.200 0.007 0.000 0.921 177 S CB 2.290 65.486 63.200 -0.007 0.000 1.108 177 S HN -0.117 nan 8.310 nan 0.000 0.456 178 P HA 0.188 nan 4.420 nan 0.000 0.241 178 P C -0.345 176.955 177.300 -0.000 0.000 1.191 178 P CA 0.334 63.442 63.100 0.013 0.000 0.771 178 P CB 0.174 31.891 31.700 0.029 0.000 0.929 179 V N 1.115 121.016 119.914 -0.022 0.000 2.444 179 V HA 0.341 4.460 4.120 -0.000 0.000 0.294 179 V C -0.119 175.913 176.094 -0.104 0.000 1.022 179 V CA -0.615 61.654 62.300 -0.053 0.000 0.850 179 V CB 2.068 33.861 31.823 -0.051 0.000 0.992 179 V HN -0.146 nan 8.190 nan 0.000 0.426 180 I N 5.011 125.529 120.570 -0.088 0.000 2.465 180 I HA 0.562 4.731 4.170 -0.000 0.000 0.291 180 I C -0.752 175.302 176.117 -0.106 0.000 1.014 180 I CA -0.856 60.387 61.300 -0.095 0.000 1.093 180 I CB 2.226 40.221 38.000 -0.008 0.000 1.267 180 I HN 0.248 nan 8.210 nan 0.000 0.431 181 V N 7.049 126.878 119.914 -0.143 0.000 2.444 181 V HA 0.489 4.609 4.120 -0.000 0.000 0.294 181 V C -0.144 176.046 176.094 0.159 0.000 1.022 181 V CA -0.456 61.818 62.300 -0.044 0.000 0.850 181 V CB 1.665 33.419 31.823 -0.114 0.000 0.992 181 V HN 0.623 nan 8.190 nan 0.000 0.426 182 M N 5.431 125.102 119.600 0.119 0.000 2.190 182 M HA 0.551 5.031 4.480 -0.000 0.000 0.312 182 M C -1.494 174.919 176.300 0.187 0.000 0.990 182 M CA -0.541 54.877 55.300 0.197 0.000 0.927 182 M CB 1.874 34.544 32.600 0.117 0.000 1.571 182 M HN 0.451 nan 8.290 nan 0.000 0.427 183 Y N 2.255 122.609 120.300 0.090 0.000 2.320 183 Y HA 0.438 4.987 4.550 -0.000 0.000 0.324 183 Y C 0.858 176.751 175.900 -0.011 0.000 1.190 183 Y CA -0.587 57.546 58.100 0.055 0.000 1.215 183 Y CB 1.133 39.644 38.460 0.085 0.000 1.221 183 Y HN 0.732 nan 8.280 nan 0.000 0.486 184 M N 0.997 120.678 119.600 0.135 0.000 2.350 184 M HA -0.284 4.195 4.480 -0.000 0.000 0.190 184 M C 0.096 176.472 176.300 0.127 0.000 0.710 184 M CA 0.935 56.274 55.300 0.064 0.000 0.495 184 M CB -1.262 31.316 32.600 -0.036 0.000 1.136 184 M HN 0.746 nan 8.290 nan 0.000 0.901 185 A N -0.853 122.050 122.820 0.139 0.000 2.469 185 A HA 0.266 4.586 4.320 -0.000 0.000 0.245 185 A C 1.679 179.370 177.584 0.179 0.000 1.221 185 A CA -0.176 51.968 52.037 0.178 0.000 0.946 185 A CB 0.215 19.311 19.000 0.159 0.000 1.049 185 A HN 0.530 nan 8.150 nan 0.000 0.529 186 M N 0.183 119.871 119.600 0.147 0.000 2.084 186 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 186 M C 2.017 178.335 176.300 0.030 0.000 1.072 186 M CA 1.908 57.272 55.300 0.108 0.000 1.107 186 M CB -1.118 31.518 32.600 0.060 0.000 1.299 186 M HN 0.345 nan 8.290 nan 0.000 0.413 187 K N -0.012 120.366 120.400 -0.036 0.000 2.228 187 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 187 K C 1.018 177.396 176.600 -0.371 0.000 1.045 187 K CA 1.463 57.613 56.287 -0.229 0.000 0.931 187 K CB -0.198 32.114 32.500 -0.313 0.000 0.727 187 K HN 0.490 nan 8.250 nan 0.000 0.458 188 H N -1.630 117.488 119.070 0.079 0.000 2.575 188 H HA 0.138 4.694 4.556 -0.000 0.000 0.256 188 H C 0.754 176.104 175.328 0.036 0.000 1.162 188 H CA -0.153 55.924 56.048 0.048 0.000 0.969 188 H CB 0.189 29.981 29.762 0.051 0.000 1.796 188 H HN 0.056 nan 8.280 nan 0.000 0.607 189 I N 1.289 121.936 120.570 0.127 0.000 2.286 189 I HA -0.120 4.049 4.170 -0.000 0.000 0.248 189 I C 2.364 178.523 176.117 0.070 0.000 1.115 189 I CA 1.448 62.825 61.300 0.128 0.000 1.392 189 I CB -0.356 37.754 38.000 0.183 0.000 1.065 189 I HN 0.316 nan 8.210 nan 0.000 0.418 190 G N -0.108 108.719 108.800 0.045 0.000 2.459 190 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 190 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 190 G C 1.752 176.634 174.900 -0.030 0.000 1.183 190 G CA 0.926 46.032 45.100 0.010 0.000 0.776 190 G HN 0.596 nan 8.290 nan 0.000 0.552 191 A N 0.755 123.558 122.820 -0.029 0.000 1.858 191 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 191 A C 2.436 179.871 177.584 -0.248 0.000 1.190 191 A CA 1.457 53.428 52.037 -0.110 0.000 0.617 191 A CB -0.459 18.493 19.000 -0.080 0.000 0.827 191 A HN 0.373 nan 8.150 nan 0.000 0.443 192 I N 0.472 120.906 120.570 -0.227 0.000 2.151 192 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 192 I C 2.860 178.769 176.117 -0.347 0.000 1.080 192 I CA 2.077 63.134 61.300 -0.405 0.000 1.339 192 I CB -0.654 37.278 38.000 -0.114 0.000 1.039 192 I HN 0.560 nan 8.210 nan 0.000 0.409 193 T N -0.784 113.681 114.554 -0.149 0.000 2.777 193 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 193 T C 2.022 176.646 174.700 -0.126 0.000 1.040 193 T CA 0.892 62.935 62.100 -0.095 0.000 1.141 193 T CB -0.640 68.220 68.868 -0.013 0.000 0.868 193 T HN 0.365 nan 8.240 nan 0.000 0.444 194 A N 2.424 125.160 122.820 -0.140 0.000 1.978 194 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 194 A C 2.285 179.761 177.584 -0.181 0.000 1.170 194 A CA 1.746 53.705 52.037 -0.129 0.000 0.636 194 A CB -1.042 17.892 19.000 -0.110 0.000 0.810 194 A HN 0.721 nan 8.150 nan 0.000 0.448 195 N N -0.272 118.228 118.700 -0.334 0.000 2.135 195 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 195 N C 1.645 177.031 175.510 -0.206 0.000 1.027 195 N CA 1.235 54.029 53.050 -0.426 0.000 0.849 195 N CB -0.270 37.542 38.487 -1.125 0.000 1.002 195 N HN 0.417 nan 8.380 nan 0.000 0.425 196 L N 1.022 122.140 121.223 -0.176 0.000 2.012 196 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 196 L C 2.208 179.081 176.870 0.005 0.000 1.073 196 L CA 1.110 55.955 54.840 0.007 0.000 0.748 196 L CB -0.413 41.663 42.059 0.028 0.000 0.891 196 L HN 0.185 nan 8.230 nan 0.000 0.431 197 I N -0.279 120.274 120.570 -0.030 0.000 2.226 197 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 197 I C 2.775 178.885 176.117 -0.010 0.000 1.100 197 I CA 1.168 62.459 61.300 -0.016 0.000 1.374 197 I CB -0.407 37.579 38.000 -0.023 0.000 1.057 197 I HN 0.199 nan 8.210 nan 0.000 0.413 198 A N 0.679 123.484 122.820 -0.026 0.000 1.902 198 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 198 A C 2.378 179.973 177.584 0.018 0.000 1.181 198 A CA 1.835 53.865 52.037 -0.012 0.000 0.623 198 A CB -1.475 17.506 19.000 -0.031 0.000 0.818 198 A HN 0.468 nan 8.150 nan 0.000 0.443 199 G N -2.073 106.751 108.800 0.040 0.000 2.586 199 G HA2 0.272 4.231 3.960 -0.000 0.000 0.215 199 G HA3 0.272 4.231 3.960 -0.000 0.000 0.215 199 G C 1.152 176.086 174.900 0.056 0.000 1.128 199 G CA 0.952 46.099 45.100 0.078 0.000 0.774 199 G HN 1.723 nan 8.290 nan 0.000 0.543 200 G N -1.250 107.571 108.800 0.035 0.000 2.255 200 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.196 200 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.196 200 G C 0.554 175.467 174.900 0.023 0.000 0.998 200 G CA -0.369 44.747 45.100 0.027 0.000 0.656 200 G HN 0.391 nan 8.290 nan 0.000 0.490 201 R N 1.221 121.737 120.500 0.027 0.000 2.594 201 R HA 0.464 4.804 4.340 -0.000 0.000 0.272 201 R C 0.583 176.890 176.300 0.012 0.000 1.074 201 R CA 0.033 56.146 56.100 0.022 0.000 1.105 201 R CB 1.002 31.319 30.300 0.028 0.000 1.008 201 R HN 0.230 nan 8.270 nan 0.000 0.472 202 S N 2.577 118.283 115.700 0.010 0.000 2.537 202 S HA 0.073 4.542 4.470 -0.000 0.000 0.286 202 S C -1.358 173.246 174.600 0.006 0.000 1.299 202 S CA -1.272 56.932 58.200 0.007 0.000 1.067 202 S CB 0.599 63.803 63.200 0.006 0.000 0.864 202 S HN 0.296 nan 8.310 nan 0.000 0.494 203 P HA -0.067 nan 4.420 nan 0.000 0.218 203 P C 0.191 177.495 177.300 0.008 0.000 1.146 203 P CA 1.036 64.138 63.100 0.004 0.000 0.813 203 P CB 0.121 31.822 31.700 0.002 0.000 0.778 204 D N -1.126 119.279 120.400 0.007 0.000 2.342 204 D HA 0.022 4.662 4.640 -0.000 0.000 0.221 204 D C 0.393 176.699 176.300 0.010 0.000 1.101 204 D CA 0.103 54.109 54.000 0.009 0.000 0.837 204 D CB -0.297 40.508 40.800 0.007 0.000 0.938 204 D HN 0.313 nan 8.370 nan 0.000 0.508 205 E N 1.894 122.100 120.200 0.010 0.000 2.376 205 E HA 0.113 4.463 4.350 -0.000 0.000 0.266 205 E C -2.413 174.192 176.600 0.010 0.000 1.009 205 E CA -1.828 54.576 56.400 0.008 0.000 0.902 205 E CB 0.918 30.622 29.700 0.007 0.000 0.972 205 E HN -0.146 nan 8.360 nan 0.000 0.439 206 P HA -0.059 nan 4.420 nan 0.000 0.265 206 P C -1.179 176.119 177.300 -0.004 0.000 1.193 206 P CA 0.059 63.164 63.100 0.008 0.000 0.765 206 P CB 0.852 32.555 31.700 0.005 0.000 0.823 207 V N 1.395 121.308 119.914 -0.000 0.000 3.049 207 V HA 0.925 5.045 4.120 -0.000 0.000 0.309 207 V C -1.712 174.362 176.094 -0.032 0.000 1.148 207 V CA -1.072 61.196 62.300 -0.052 0.000 0.990 207 V CB 2.125 33.891 31.823 -0.095 0.000 1.039 207 V HN 0.622 nan 8.190 nan 0.000 0.430 208 A N 3.992 126.736 122.820 -0.126 0.000 2.449 208 A HA 0.918 5.238 4.320 -0.000 0.000 0.302 208 A C -1.481 175.992 177.584 -0.186 0.000 1.048 208 A CA -0.493 51.521 52.037 -0.039 0.000 0.708 208 A CB 1.488 20.483 19.000 -0.008 0.000 1.274 208 A HN 0.949 nan 8.150 nan 0.000 0.410 209 F N 1.187 121.133 119.950 -0.007 0.000 2.458 209 F HA 0.570 5.096 4.527 -0.000 0.000 0.336 209 F C -0.012 175.778 175.800 -0.016 0.000 1.114 209 F CA -0.637 57.357 58.000 -0.011 0.000 0.987 209 F CB 2.458 41.452 39.000 -0.011 0.000 1.130 209 F HN 0.259 nan 8.300 nan 0.000 0.458 210 V N 3.044 123.030 119.914 0.120 0.000 2.349 210 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 210 V C -0.572 175.555 176.094 0.056 0.000 1.014 210 V CA -0.879 61.460 62.300 0.066 0.000 0.826 210 V CB 1.103 32.940 31.823 0.023 0.000 1.009 210 V HN 0.853 nan 8.190 nan 0.000 0.431 211 C N 3.868 123.200 119.300 0.054 0.000 2.388 211 C HA 0.331 4.790 4.460 -0.000 0.000 0.362 211 C C 1.274 176.268 174.990 0.006 0.000 1.266 211 C CA -0.611 58.426 59.018 0.031 0.000 2.028 211 C CB -0.339 27.416 27.740 0.024 0.000 2.440 211 C HN 1.073 nan 8.230 nan 0.000 0.547 212 N N 0.985 119.683 118.700 -0.003 0.000 2.707 212 N HA -0.167 4.572 4.740 -0.000 0.000 0.253 212 N C 0.079 175.570 175.510 -0.031 0.000 0.998 212 N CA 0.468 53.507 53.050 -0.017 0.000 0.751 212 N CB -0.644 37.834 38.487 -0.015 0.000 0.920 212 N HN 1.010 nan 8.380 nan 0.000 0.539 213 A N 0.633 123.432 122.820 -0.035 0.000 2.598 213 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 213 A C 1.582 179.089 177.584 -0.128 0.000 1.032 213 A CA 0.807 52.811 52.037 -0.055 0.000 0.760 213 A CB -0.323 18.646 19.000 -0.052 0.000 0.946 213 A HN 1.677 nan 8.150 nan 0.000 0.512 214 A N 1.444 124.162 122.820 -0.169 0.000 2.969 214 A HA -0.010 4.309 4.320 -0.000 0.000 0.252 214 A C 0.820 178.302 177.584 -0.169 0.000 1.377 214 A CA 1.755 53.554 52.037 -0.396 0.000 0.859 214 A CB -2.526 15.966 19.000 -0.846 0.000 1.077 214 A HN 2.810 nan 8.150 nan 0.000 0.671 215 T N -5.111 109.406 114.554 -0.061 0.000 2.916 215 T HA 0.731 5.080 4.350 -0.000 0.000 0.292 215 T C -1.548 173.153 174.700 0.002 0.000 1.064 215 T CA -1.219 60.867 62.100 -0.024 0.000 1.011 215 T CB 1.874 70.725 68.868 -0.029 0.000 1.152 215 T HN -0.104 nan 8.240 nan 0.000 0.510 216 P HA -0.064 nan 4.420 nan 0.000 0.218 216 P C 1.308 178.605 177.300 -0.005 0.000 1.146 216 P CA 0.868 63.971 63.100 0.005 0.000 0.813 216 P CB 0.106 31.809 31.700 0.004 0.000 0.778 217 Q N -0.822 118.973 119.800 -0.009 0.000 2.403 217 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 217 Q C 0.689 176.682 176.000 -0.012 0.000 0.932 217 Q CA 0.121 55.917 55.803 -0.012 0.000 0.945 217 Q CB -0.322 28.408 28.738 -0.013 0.000 1.045 217 Q HN 0.497 nan 8.270 nan 0.000 0.511 218 Q N 0.287 120.080 119.800 -0.012 0.000 2.310 218 Q HA 0.148 4.487 4.340 -0.000 0.000 0.315 218 Q C -1.082 174.911 176.000 -0.011 0.000 1.081 218 Q CA 0.263 56.060 55.803 -0.011 0.000 0.981 218 Q CB 0.420 29.154 28.738 -0.007 0.000 1.184 218 Q HN 0.181 nan 8.270 nan 0.000 0.389 219 A N 3.741 126.559 122.820 -0.003 0.000 2.488 219 A HA 0.617 4.937 4.320 -0.000 0.000 0.295 219 A C -1.559 176.036 177.584 0.017 0.000 1.045 219 A CA -0.644 51.393 52.037 -0.001 0.000 0.703 219 A CB 1.774 20.771 19.000 -0.004 0.000 1.271 219 A HN 0.492 nan 8.150 nan 0.000 0.400 220 V N 2.856 122.781 119.914 0.018 0.000 2.680 220 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 220 V C -0.531 175.595 176.094 0.052 0.000 1.052 220 V CA -0.652 61.674 62.300 0.044 0.000 0.908 220 V CB 1.893 33.730 31.823 0.023 0.000 1.001 220 V HN 0.855 nan 8.190 nan 0.000 0.431 221 L N 3.388 124.676 121.223 0.108 0.000 2.385 221 L HA 0.656 4.996 4.340 -0.000 0.000 0.273 221 L C -0.631 176.333 176.870 0.157 0.000 0.990 221 L CA -0.330 54.570 54.840 0.101 0.000 0.821 221 L CB 2.112 44.205 42.059 0.056 0.000 1.279 221 L HN 0.750 nan 8.230 nan 0.000 0.412 222 E N 3.516 123.774 120.200 0.097 0.000 2.151 222 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 222 E C -0.814 175.843 176.600 0.095 0.000 0.936 222 E CA -0.351 56.104 56.400 0.091 0.000 0.777 222 E CB 2.101 31.831 29.700 0.049 0.000 1.108 222 E HN 0.674 nan 8.360 nan 0.000 0.401 223 T N 0.247 114.870 114.554 0.115 0.000 2.597 223 T HA 0.438 4.788 4.350 -0.000 0.000 0.247 223 T C -0.377 174.367 174.700 0.075 0.000 0.894 223 T CA -0.594 61.567 62.100 0.102 0.000 1.250 223 T CB 1.516 70.483 68.868 0.164 0.000 1.600 223 T HN 0.326 nan 8.240 nan 0.000 0.456 224 T N 0.077 114.678 114.554 0.079 0.000 2.889 224 T HA 0.496 4.846 4.350 -0.000 0.000 0.315 224 T C 0.836 175.571 174.700 0.057 0.000 1.291 224 T CA -0.664 61.466 62.100 0.050 0.000 1.028 224 T CB 1.534 70.424 68.868 0.037 0.000 1.235 224 T HN 0.484 nan 8.240 nan 0.000 0.491 225 L N 1.656 122.900 121.223 0.034 0.000 2.042 225 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 225 L C 2.832 179.719 176.870 0.029 0.000 1.076 225 L CA 1.912 56.770 54.840 0.030 0.000 0.749 225 L CB -0.477 41.589 42.059 0.011 0.000 0.893 225 L HN 0.832 nan 8.230 nan 0.000 0.432 226 A N -0.082 122.750 122.820 0.021 0.000 1.902 226 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 226 A C 2.296 179.892 177.584 0.020 0.000 1.181 226 A CA 1.537 53.583 52.037 0.014 0.000 0.623 226 A CB -0.368 18.637 19.000 0.008 0.000 0.818 226 A HN 0.325 nan 8.150 nan 0.000 0.443 227 R N -0.786 119.733 120.500 0.031 0.000 2.300 227 R HA 0.305 4.645 4.340 -0.000 0.000 0.199 227 R C 2.133 178.456 176.300 0.039 0.000 0.920 227 R CA 0.590 56.706 56.100 0.027 0.000 1.046 227 R CB -0.195 30.120 30.300 0.025 0.000 0.984 227 R HN 0.495 nan 8.270 nan 0.000 0.493 228 A N 1.457 124.326 122.820 0.083 0.000 1.859 228 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 228 A C 2.024 179.628 177.584 0.035 0.000 1.198 228 A CA 1.895 54.020 52.037 0.148 0.000 0.629 228 A CB -0.503 18.677 19.000 0.299 0.000 0.830 228 A HN 0.454 nan 8.150 nan 0.000 0.446 229 E N -0.226 119.993 120.200 0.031 0.000 2.058 229 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 229 E C 2.113 178.683 176.600 -0.050 0.000 0.997 229 E CA 1.373 57.766 56.400 -0.011 0.000 0.801 229 E CB -0.341 29.359 29.700 0.000 0.000 0.746 229 E HN 0.516 nan 8.360 nan 0.000 0.450 230 A N 0.866 123.666 122.820 -0.034 0.000 1.940 230 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 230 A C 1.798 179.344 177.584 -0.064 0.000 1.176 230 A CA 1.977 53.989 52.037 -0.041 0.000 0.631 230 A CB -0.474 18.511 19.000 -0.025 0.000 0.814 230 A HN 0.323 nan 8.150 nan 0.000 0.446 231 D N -0.650 119.704 120.400 -0.076 0.000 2.137 231 D HA -0.029 4.610 4.640 -0.000 0.000 0.202 231 D C 2.108 178.298 176.300 -0.183 0.000 0.970 231 D CA 1.075 55.015 54.000 -0.100 0.000 0.837 231 D CB -0.515 40.247 40.800 -0.063 0.000 0.981 231 D HN 0.143 nan 8.370 nan 0.000 0.475 232 V N 1.733 121.459 119.914 -0.312 0.000 2.233 232 V HA -0.344 3.775 4.120 -0.000 0.000 0.252 232 V C 2.529 178.492 176.094 -0.218 0.000 1.063 232 V CA 2.268 64.326 62.300 -0.403 0.000 1.032 232 V CB -0.949 30.565 31.823 -0.515 0.000 0.645 232 V HN 0.222 nan 8.190 nan 0.000 0.446 233 A N -0.309 122.420 122.820 -0.151 0.000 1.865 233 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 233 A C 2.435 179.968 177.584 -0.085 0.000 1.191 233 A CA 2.554 54.531 52.037 -0.100 0.000 0.623 233 A CB -1.007 17.950 19.000 -0.073 0.000 0.826 233 A HN 0.660 nan 8.150 nan 0.000 0.444 234 A N -0.300 122.472 122.820 -0.080 0.000 1.908 234 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 234 A C 2.426 179.969 177.584 -0.069 0.000 1.181 234 A CA 2.185 54.184 52.037 -0.063 0.000 0.627 234 A CB -0.981 17.987 19.000 -0.053 0.000 0.818 234 A HN 1.195 nan 8.150 nan 0.000 0.445 235 A N -1.825 120.940 122.820 -0.092 0.000 2.168 235 A HA 0.358 4.678 4.320 -0.000 0.000 0.215 235 A C 1.972 179.508 177.584 -0.079 0.000 1.152 235 A CA 1.368 53.354 52.037 -0.085 0.000 0.716 235 A CB -1.090 17.847 19.000 -0.105 0.000 0.794 235 A HN 1.973 nan 8.150 nan 0.000 0.465 236 G N -1.657 107.092 108.800 -0.084 0.000 2.153 236 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 236 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 236 G C 0.005 174.860 174.900 -0.075 0.000 0.994 236 G CA 0.267 45.325 45.100 -0.070 0.000 0.698 236 G HN 0.395 nan 8.290 nan 0.000 0.521 237 L N 0.680 121.840 121.223 -0.106 0.000 2.559 237 L HA 0.355 4.694 4.340 -0.000 0.000 0.282 237 L C 0.855 177.679 176.870 -0.077 0.000 1.232 237 L CA 0.855 55.633 54.840 -0.103 0.000 0.885 237 L CB 0.372 42.324 42.059 -0.180 0.000 1.131 237 L HN 0.418 nan 8.230 nan 0.000 0.498 238 E N 3.594 123.769 120.200 -0.043 0.000 2.392 238 E HA 0.474 4.824 4.350 -0.000 0.000 0.269 238 E C -2.402 174.196 176.600 -0.004 0.000 0.924 238 E CA -1.949 54.435 56.400 -0.025 0.000 0.784 238 E CB 1.319 31.006 29.700 -0.022 0.000 1.292 238 E HN 0.346 nan 8.360 nan 0.000 0.447 239 P HA 0.072 nan 4.420 nan 0.000 0.269 239 P C -2.418 174.887 177.300 0.009 0.000 1.217 239 P CA -0.727 62.380 63.100 0.012 0.000 0.783 239 P CB -0.264 31.439 31.700 0.005 0.000 0.898 240 P HA 0.396 nan 4.420 nan 0.000 0.286 240 P C -1.430 175.883 177.300 0.022 0.000 1.269 240 P CA -0.254 62.857 63.100 0.018 0.000 0.787 240 P CB 1.059 32.771 31.700 0.019 0.000 0.920 241 A N 3.924 126.766 122.820 0.036 0.000 2.413 241 A HA 0.690 5.009 4.320 -0.000 0.000 0.307 241 A C -0.726 176.857 177.584 -0.002 0.000 1.087 241 A CA -0.770 51.300 52.037 0.055 0.000 0.750 241 A CB 1.244 20.342 19.000 0.164 0.000 1.296 241 A HN 0.449 nan 8.150 nan 0.000 0.423 242 I N 2.229 122.771 120.570 -0.047 0.000 2.354 242 I HA 0.354 4.523 4.170 -0.000 0.000 0.292 242 I C -0.525 175.507 176.117 -0.142 0.000 0.989 242 I CA -0.350 60.864 61.300 -0.143 0.000 1.188 242 I CB 1.501 39.382 38.000 -0.198 0.000 1.342 242 I HN 0.334 nan 8.210 nan 0.000 0.457 243 V N 7.341 127.140 119.914 -0.192 0.000 2.427 243 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 243 V C -0.081 175.875 176.094 -0.231 0.000 1.034 243 V CA -0.734 61.347 62.300 -0.366 0.000 0.893 243 V CB 2.352 33.896 31.823 -0.466 0.000 0.982 243 V HN 0.493 nan 8.190 nan 0.000 0.452 244 V N 6.382 126.153 119.914 -0.238 0.000 2.540 244 V HA 0.661 4.780 4.120 -0.000 0.000 0.302 244 V C -0.647 175.366 176.094 -0.134 0.000 1.035 244 V CA -0.268 61.949 62.300 -0.138 0.000 0.873 244 V CB 2.202 33.974 31.823 -0.084 0.000 0.992 244 V HN 0.644 nan 8.190 nan 0.000 0.428 245 V N 6.493 126.353 119.914 -0.092 0.000 2.459 245 V HA 1.033 5.153 4.120 -0.000 0.000 0.295 245 V C 0.573 176.644 176.094 -0.037 0.000 1.029 245 V CA 0.486 62.750 62.300 -0.060 0.000 0.874 245 V CB 0.773 32.575 31.823 -0.035 0.000 0.985 245 V HN 1.557 nan 8.190 nan 0.000 0.438 246 G N 3.426 112.212 108.800 -0.023 0.000 2.357 246 G HA2 0.026 3.986 3.960 -0.000 0.000 0.643 246 G HA3 0.026 3.986 3.960 -0.000 0.000 0.643 246 G C 0.002 174.901 174.900 -0.002 0.000 1.358 246 G CA -0.430 44.665 45.100 -0.008 0.000 0.986 246 G HN 0.460 nan 8.290 nan 0.000 0.620 247 E N -0.358 119.847 120.200 0.009 0.000 2.187 247 E HA -0.221 4.128 4.350 -0.000 0.000 0.199 247 E C 2.930 179.536 176.600 0.010 0.000 1.004 247 E CA 1.935 58.343 56.400 0.013 0.000 0.813 247 E CB -0.608 29.107 29.700 0.025 0.000 0.736 247 E HN 1.299 nan 8.360 nan 0.000 0.468 248 V N -1.194 118.729 119.914 0.014 0.000 2.794 248 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 248 V C 2.234 178.322 176.094 -0.010 0.000 1.103 248 V CA 1.344 63.645 62.300 0.002 0.000 1.125 248 V CB -1.079 30.756 31.823 0.019 0.000 0.702 248 V HN 0.011 nan 8.190 nan 0.000 0.494 249 V N 0.381 120.291 119.914 -0.007 0.000 2.720 249 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 249 V C 2.853 178.944 176.094 -0.006 0.000 1.082 249 V CA 2.236 64.531 62.300 -0.007 0.000 1.101 249 V CB -0.950 30.868 31.823 -0.008 0.000 0.693 249 V HN 0.536 nan 8.190 nan 0.000 0.479 250 R N -0.509 119.986 120.500 -0.008 0.000 2.193 250 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 250 R C 2.072 178.362 176.300 -0.017 0.000 1.055 250 R CA 0.666 56.762 56.100 -0.006 0.000 0.995 250 R CB -0.197 30.102 30.300 -0.002 0.000 0.893 250 R HN 0.426 nan 8.270 nan 0.000 0.459 251 L N 0.480 121.681 121.223 -0.036 0.000 2.456 251 L HA -0.107 4.233 4.340 -0.000 0.000 0.224 251 L C 2.569 179.425 176.870 -0.023 0.000 1.148 251 L CA 0.812 55.617 54.840 -0.058 0.000 0.825 251 L CB -0.308 41.682 42.059 -0.114 0.000 0.937 251 L HN 0.166 nan 8.230 nan 0.000 0.450 252 R N 0.832 121.326 120.500 -0.010 0.000 2.115 252 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 252 R C 2.142 178.441 176.300 -0.003 0.000 1.111 252 R CA 1.323 57.421 56.100 -0.003 0.000 0.976 252 R CB -0.138 30.160 30.300 -0.004 0.000 0.870 252 R HN 0.280 nan 8.270 nan 0.000 0.445 253 A N -0.177 122.642 122.820 -0.001 0.000 2.119 253 A HA 0.161 4.480 4.320 -0.000 0.000 0.216 253 A C 1.969 179.558 177.584 0.009 0.000 1.152 253 A CA 1.082 53.121 52.037 0.003 0.000 0.708 253 A CB -0.155 18.849 19.000 0.006 0.000 0.805 253 A HN 0.520 nan 8.150 nan 0.000 0.460 254 A N -1.210 121.615 122.820 0.008 0.000 2.108 254 A HA 0.463 4.783 4.320 -0.000 0.000 0.206 254 A C 1.527 179.129 177.584 0.031 0.000 1.212 254 A CA 0.437 52.483 52.037 0.015 0.000 0.843 254 A CB 0.077 19.079 19.000 0.003 0.000 0.902 254 A HN 0.353 nan 8.150 nan 0.000 0.477 255 L N -0.281 120.965 121.223 0.038 0.000 2.858 255 L HA 0.173 4.513 4.340 -0.000 0.000 0.251 255 L C 0.106 177.055 176.870 0.132 0.000 1.149 255 L CA -0.095 54.799 54.840 0.090 0.000 0.955 255 L CB 0.318 42.425 42.059 0.080 0.000 1.289 255 L HN 0.146 nan 8.230 nan 0.000 0.542 256 D N 1.760 122.184 120.400 0.041 0.000 2.598 256 D HA -0.111 4.529 4.640 -0.000 0.000 0.231 256 D C 1.382 177.647 176.300 -0.057 0.000 1.127 256 D CA -0.105 53.862 54.000 -0.055 0.000 1.126 256 D CB 0.123 40.881 40.800 -0.071 0.000 1.124 256 D HN 0.324 nan 8.370 nan 0.000 0.485 257 W N 2.691 123.962 121.300 -0.048 0.000 2.402 257 W HA -0.144 4.515 4.660 -0.000 0.000 0.286 257 W C 1.163 177.644 176.519 -0.064 0.000 1.221 257 W CA 0.006 57.315 57.345 -0.060 0.000 1.257 257 W CB -0.782 28.629 29.460 -0.081 0.000 1.120 257 W HN 0.152 nan 8.180 nan 0.000 0.551 258 I N 2.099 122.145 120.570 -0.873 0.000 2.179 258 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 258 I C 2.904 178.859 176.117 -0.270 0.000 1.088 258 I CA 2.029 62.932 61.300 -0.661 0.000 1.357 258 I CB -1.919 35.612 38.000 -0.781 0.000 1.051 258 I HN 0.066 nan 8.210 nan 0.000 0.409 259 G N 1.007 109.670 108.800 -0.228 0.000 2.476 259 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 259 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 259 G C 1.799 176.667 174.900 -0.053 0.000 1.164 259 G CA 1.100 46.133 45.100 -0.111 0.000 0.768 259 G HN 0.505 nan 8.290 nan 0.000 0.560 260 A N -0.189 122.618 122.820 -0.021 0.000 2.131 260 A HA 0.102 4.422 4.320 -0.000 0.000 0.220 260 A C 2.289 179.889 177.584 0.026 0.000 1.158 260 A CA 1.217 53.267 52.037 0.021 0.000 0.665 260 A CB -0.244 18.794 19.000 0.063 0.000 0.795 260 A HN 0.315 nan 8.150 nan 0.000 0.460 261 L N 0.178 121.411 121.223 0.018 0.000 2.005 261 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 261 L C 0.841 177.716 176.870 0.010 0.000 1.072 261 L CA 1.207 56.062 54.840 0.025 0.000 0.744 261 L CB -0.913 41.161 42.059 0.024 0.000 0.895 261 L HN 0.344 nan 8.230 nan 0.000 0.433 262 D N -1.087 119.309 120.400 -0.007 0.000 2.377 262 D HA 0.127 4.767 4.640 -0.000 0.000 0.245 262 D C 0.904 177.201 176.300 -0.005 0.000 1.196 262 D CA 0.495 54.491 54.000 -0.008 0.000 0.962 262 D CB 0.559 41.349 40.800 -0.017 0.000 1.127 262 D HN 0.177 nan 8.370 nan 0.000 0.471 263 G N 0.246 109.044 108.800 -0.003 0.000 3.332 263 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.242 263 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.242 263 G C 0.747 175.647 174.900 0.001 0.000 1.276 263 G CA -0.255 44.846 45.100 0.001 0.000 0.988 263 G HN 0.217 nan 8.290 nan 0.000 0.517 264 R N 0.778 121.276 120.500 -0.004 0.000 2.537 264 R HA 0.038 4.378 4.340 -0.000 0.000 0.281 264 R C 0.139 176.442 176.300 0.006 0.000 0.988 264 R CA 0.184 56.282 56.100 -0.003 0.000 1.077 264 R CB 0.296 30.588 30.300 -0.013 0.000 0.932 264 R HN 0.161 nan 8.270 nan 0.000 0.409 265 K N 5.456 125.860 120.400 0.006 0.000 2.268 265 K HA 0.129 4.449 4.320 -0.000 0.000 0.276 265 K C -0.815 175.793 176.600 0.012 0.000 1.080 265 K CA -0.680 55.614 56.287 0.010 0.000 0.910 265 K CB 0.539 33.044 32.500 0.009 0.000 1.163 265 K HN 0.284 nan 8.250 nan 0.000 0.465 266 L N 3.753 124.987 121.223 0.018 0.000 2.367 266 L HA 0.251 4.591 4.340 -0.000 0.000 0.275 266 L C 0.529 177.410 176.870 0.020 0.000 1.129 266 L CA 0.414 55.267 54.840 0.021 0.000 0.839 266 L CB 0.597 42.675 42.059 0.032 0.000 1.133 266 L HN 0.801 nan 8.230 nan 0.000 0.453 267 A N 3.381 126.213 122.820 0.019 0.000 2.259 267 A HA 0.818 5.138 4.320 -0.000 0.000 0.278 267 A C 0.072 177.671 177.584 0.024 0.000 1.107 267 A CA 0.106 52.155 52.037 0.020 0.000 0.828 267 A CB 0.327 19.339 19.000 0.019 0.000 1.111 267 A HN 0.844 nan 8.150 nan 0.000 0.498 268 A N -0.474 122.364 122.820 0.029 0.000 2.269 268 A HA 0.556 4.876 4.320 -0.000 0.000 0.327 268 A C -0.193 177.423 177.584 0.053 0.000 1.112 268 A CA -0.452 51.607 52.037 0.036 0.000 0.865 268 A CB 0.114 19.133 19.000 0.031 0.000 1.227 268 A HN 0.846 nan 8.150 nan 0.000 0.498 269 D N 0.626 121.068 120.400 0.070 0.000 2.658 269 D HA 0.129 4.769 4.640 -0.000 0.000 0.230 269 D C -1.980 174.409 176.300 0.148 0.000 1.118 269 D CA -0.051 54.015 54.000 0.109 0.000 0.848 269 D CB 0.370 41.263 40.800 0.155 0.000 1.160 269 D HN 0.144 nan 8.370 nan 0.000 0.497 270 P HA 0.147 nan 4.420 nan 0.000 0.244 270 P C -0.412 176.967 177.300 0.132 0.000 1.769 270 P CA -0.467 62.700 63.100 0.112 0.000 1.102 270 P CB -0.587 31.142 31.700 0.048 0.000 1.937 271 F N 0.000 119.980 119.950 0.050 0.000 2.286 271 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 271 F CA 0.000 58.037 58.000 0.061 0.000 1.383 271 F CB 0.000 39.029 39.000 0.048 0.000 1.145 271 F HN 0.000 nan 8.300 nan 0.000 0.574