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 1f73_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRDLKGIFSA LLVSFNEDGT INEKGLRQII RHNIDKMKVD GLYVGGSTGE DATA SEQUENCE NFMLSTEEKK EIFRIAKDEA KDQIALIAQV GSVNLKEAVE LGKYATELGY DATA SEQUENCE DCLSAVTPFY YKFSFPEIKH YYDTIIAETG SNMIVYSIPX XXXXNMGIEQ DATA SEQUENCE FGELYKNPKV LGVKFTAGDF YLLERLKKAY PNHLIWAGFD EMMLPAASLG DATA SEQUENCE VDGAIGSTFN VNGVRARQIF ELTKAGKLKE ALEIQHVTND LIEGILANGL DATA SEQUENCE YLTIKELLKL EGVDAGYCRE PMTSKATAEQ VAKAKDLKAK FLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 R N 2.793 123.319 120.500 0.045 0.000 2.623 2 R HA 0.091 4.431 4.340 -0.001 0.000 0.271 2 R C -0.302 176.055 176.300 0.095 0.000 1.043 2 R CA 0.262 56.397 56.100 0.059 0.000 1.083 2 R CB 0.536 30.869 30.300 0.054 0.000 0.974 2 R HN 0.622 nan 8.270 nan 0.000 0.436 3 D N 4.068 124.527 120.400 0.098 0.000 2.472 3 D HA -0.055 4.585 4.640 -0.001 0.000 0.248 3 D C 0.167 176.605 176.300 0.230 0.000 1.174 3 D CA 0.377 54.455 54.000 0.131 0.000 0.883 3 D CB 0.598 41.459 40.800 0.101 0.000 1.149 3 D HN 0.558 nan 8.370 nan 0.000 0.488 4 L N 3.203 124.603 121.223 0.294 0.000 2.818 4 L HA 0.198 4.538 4.340 -0.001 0.000 0.243 4 L C 1.049 178.302 176.870 0.639 0.000 1.185 4 L CA -0.296 54.840 54.840 0.493 0.000 0.988 4 L CB -0.089 42.211 42.059 0.402 0.000 1.292 4 L HN 0.167 nan 8.230 nan 0.000 0.519 5 K N 0.387 121.025 120.400 0.397 0.000 2.102 5 K HA 0.657 4.977 4.320 -0.001 0.000 0.244 5 K C 0.628 177.449 176.600 0.368 0.000 1.021 5 K CA 0.258 56.725 56.287 0.302 0.000 0.913 5 K CB 1.049 33.620 32.500 0.119 0.000 1.062 5 K HN 0.086 nan 8.250 nan 0.000 0.485 6 G N 0.118 109.029 108.800 0.185 0.000 2.472 6 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.205 6 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.205 6 G C -1.118 173.763 174.900 -0.032 0.000 1.270 6 G CA -0.943 44.144 45.100 -0.021 0.000 0.974 6 G HN 0.359 nan 8.290 nan 0.000 0.542 7 I N 0.940 121.411 120.570 -0.165 0.000 2.312 7 I HA 0.533 4.702 4.170 -0.001 0.000 0.291 7 I C -0.477 175.586 176.117 -0.091 0.000 1.031 7 I CA -0.469 60.727 61.300 -0.173 0.000 1.293 7 I CB 0.076 37.874 38.000 -0.337 0.000 1.403 7 I HN 0.318 nan 8.210 nan 0.000 0.484 8 F N 3.612 123.630 119.950 0.114 0.000 2.449 8 F HA 0.326 4.853 4.527 -0.000 0.000 0.342 8 F C 0.871 176.827 175.800 0.260 0.000 1.127 8 F CA -0.400 57.684 58.000 0.141 0.000 0.975 8 F CB 1.665 40.705 39.000 0.066 0.000 1.146 8 F HN 0.288 nan 8.300 nan 0.000 0.444 9 S N 2.331 118.223 115.700 0.320 0.000 2.548 9 S HA 0.529 4.999 4.470 -0.001 0.000 0.277 9 S C 0.092 174.821 174.600 0.214 0.000 1.315 9 S CA -0.692 57.675 58.200 0.278 0.000 1.050 9 S CB 0.863 64.185 63.200 0.202 0.000 0.918 9 S HN 0.683 nan 8.310 nan 0.000 0.497 10 A N 3.762 126.641 122.820 0.099 0.000 2.410 10 A HA 0.335 4.655 4.320 -0.001 0.000 0.292 10 A C 0.004 177.672 177.584 0.139 0.000 1.232 10 A CA -0.474 51.653 52.037 0.150 0.000 0.893 10 A CB -0.364 18.658 19.000 0.036 0.000 1.131 10 A HN 0.721 nan 8.150 nan 0.000 0.530 11 L N 3.805 125.125 121.223 0.161 0.000 2.584 11 L HA 0.149 4.489 4.340 -0.001 0.000 0.272 11 L C -0.063 176.862 176.870 0.092 0.000 1.195 11 L CA 0.593 55.502 54.840 0.115 0.000 0.920 11 L CB -0.305 41.817 42.059 0.106 0.000 1.173 11 L HN 0.604 nan 8.230 nan 0.000 0.489 12 L N 5.296 126.568 121.223 0.082 0.000 2.418 12 L HA 0.466 4.806 4.340 -0.001 0.000 0.265 12 L C -0.186 176.691 176.870 0.012 0.000 1.143 12 L CA -0.353 54.538 54.840 0.086 0.000 0.809 12 L CB 1.373 43.488 42.059 0.093 0.000 1.124 12 L HN 0.354 nan 8.230 nan 0.000 0.456 13 V N 0.892 120.787 119.914 -0.032 0.000 2.715 13 V HA 0.347 4.467 4.120 -0.001 0.000 0.310 13 V C -0.139 175.727 176.094 -0.379 0.000 1.054 13 V CA -0.607 61.537 62.300 -0.260 0.000 0.928 13 V CB 1.984 33.544 31.823 -0.437 0.000 1.007 13 V HN 0.756 nan 8.190 nan 0.000 0.437 14 S N 3.234 118.697 115.700 -0.395 0.000 2.499 14 S HA 0.738 5.208 4.470 -0.001 0.000 0.279 14 S C -1.095 173.242 174.600 -0.439 0.000 1.219 14 S CA -0.279 57.765 58.200 -0.260 0.000 1.062 14 S CB 0.075 63.202 63.200 -0.121 0.000 0.978 14 S HN 0.363 nan 8.310 nan 0.000 0.489 15 F N 3.279 123.282 119.950 0.088 0.000 2.546 15 F HA 0.495 5.022 4.527 -0.000 0.000 0.320 15 F C 0.885 176.782 175.800 0.162 0.000 1.076 15 F CA -1.073 56.980 58.000 0.087 0.000 0.928 15 F CB 1.316 40.353 39.000 0.063 0.000 1.189 15 F HN 0.470 nan 8.300 nan 0.000 0.465 16 N N 0.969 119.831 118.700 0.271 0.000 2.317 16 N HA 0.003 4.742 4.740 -0.001 0.000 0.245 16 N C 1.158 176.623 175.510 -0.074 0.000 1.294 16 N CA -0.118 53.031 53.050 0.165 0.000 0.924 16 N CB 0.449 38.983 38.487 0.079 0.000 1.186 16 N HN 0.817 nan 8.380 nan 0.000 0.495 17 E N 0.162 120.113 120.200 -0.414 0.000 2.153 17 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 17 E C 0.260 176.634 176.600 -0.377 0.000 0.988 17 E CA 1.133 57.019 56.400 -0.857 0.000 0.811 17 E CB 0.041 29.297 29.700 -0.740 0.000 0.746 17 E HN 0.551 nan 8.360 nan 0.000 0.466 18 D N -1.097 119.189 120.400 -0.191 0.000 2.336 18 D HA 0.031 4.671 4.640 -0.001 0.000 0.229 18 D C 1.237 177.488 176.300 -0.081 0.000 1.061 18 D CA 0.774 54.706 54.000 -0.113 0.000 0.875 18 D CB 0.164 40.922 40.800 -0.068 0.000 0.904 18 D HN 0.326 nan 8.370 nan 0.000 0.525 19 G N 0.218 108.976 108.800 -0.070 0.000 2.179 19 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.260 19 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.260 19 G C 0.537 175.485 174.900 0.080 0.000 0.977 19 G CA 0.618 45.683 45.100 -0.059 0.000 0.641 19 G HN 0.773 nan 8.290 nan 0.000 0.533 20 T N -0.691 113.927 114.554 0.107 0.000 2.868 20 T HA 0.633 4.983 4.350 -0.001 0.000 0.292 20 T C 0.807 175.651 174.700 0.241 0.000 1.028 20 T CA -0.476 61.709 62.100 0.142 0.000 1.059 20 T CB 1.711 70.619 68.868 0.066 0.000 0.991 20 T HN 0.452 nan 8.240 nan 0.000 0.531 21 I N 2.629 123.299 120.570 0.165 0.000 2.556 21 I HA 0.099 4.269 4.170 -0.001 0.000 0.284 21 I C 0.916 177.021 176.117 -0.020 0.000 1.114 21 I CA -0.272 61.034 61.300 0.009 0.000 1.418 21 I CB 0.346 38.316 38.000 -0.050 0.000 1.394 21 I HN 0.640 nan 8.210 nan 0.000 0.552 22 N N 6.267 124.926 118.700 -0.068 0.000 2.521 22 N HA -0.001 4.738 4.740 -0.001 0.000 0.236 22 N C 0.828 176.304 175.510 -0.057 0.000 1.067 22 N CA 0.108 53.141 53.050 -0.029 0.000 0.939 22 N CB 0.622 39.108 38.487 -0.003 0.000 1.201 22 N HN 0.654 nan 8.380 nan 0.000 0.511 23 E N 3.005 123.185 120.200 -0.034 0.000 2.077 23 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 23 E C 0.979 177.566 176.600 -0.022 0.000 0.989 23 E CA 1.252 57.633 56.400 -0.030 0.000 0.800 23 E CB 0.270 29.964 29.700 -0.010 0.000 0.746 23 E HN 0.356 nan 8.360 nan 0.000 0.452 24 K N -0.046 120.348 120.400 -0.011 0.000 2.032 24 K HA -0.105 4.215 4.320 -0.001 0.000 0.209 24 K C 1.924 178.517 176.600 -0.012 0.000 1.048 24 K CA 1.565 57.849 56.287 -0.006 0.000 0.927 24 K CB -0.824 31.677 32.500 0.001 0.000 0.712 24 K HN 0.289 nan 8.250 nan 0.000 0.441 25 G N 0.690 109.479 108.800 -0.019 0.000 2.446 25 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 25 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 25 G C 1.395 176.271 174.900 -0.040 0.000 1.168 25 G CA 0.964 46.047 45.100 -0.027 0.000 0.771 25 G HN 0.274 nan 8.290 nan 0.000 0.551 26 L N 0.771 121.956 121.223 -0.063 0.000 2.042 26 L HA 0.012 4.352 4.340 -0.001 0.000 0.210 26 L C 2.864 179.719 176.870 -0.024 0.000 1.076 26 L CA 1.749 56.548 54.840 -0.067 0.000 0.749 26 L CB -0.671 41.331 42.059 -0.096 0.000 0.893 26 L HN 0.165 nan 8.230 nan 0.000 0.432 27 R N -0.913 119.579 120.500 -0.013 0.000 2.105 27 R HA -0.193 4.147 4.340 -0.001 0.000 0.239 27 R C 2.209 178.518 176.300 0.014 0.000 1.135 27 R CA 1.886 57.988 56.100 0.004 0.000 0.967 27 R CB -0.356 29.947 30.300 0.004 0.000 0.861 27 R HN 0.604 nan 8.270 nan 0.000 0.442 28 Q N 0.186 119.991 119.800 0.009 0.000 2.119 28 Q HA -0.098 4.242 4.340 -0.001 0.000 0.201 28 Q C 2.157 178.183 176.000 0.043 0.000 0.972 28 Q CA 1.136 56.952 55.803 0.022 0.000 0.847 28 Q CB -0.063 28.679 28.738 0.007 0.000 0.903 28 Q HN 0.396 nan 8.270 nan 0.000 0.433 29 I N 0.525 121.110 120.570 0.024 0.000 2.179 29 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 29 I C 2.143 178.313 176.117 0.088 0.000 1.088 29 I CA 1.178 62.508 61.300 0.050 0.000 1.357 29 I CB -0.267 37.745 38.000 0.019 0.000 1.051 29 I HN 0.177 nan 8.210 nan 0.000 0.409 30 I N 0.252 120.855 120.570 0.056 0.000 2.163 30 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 30 I C 2.749 178.897 176.117 0.052 0.000 1.085 30 I CA 1.316 62.648 61.300 0.052 0.000 1.347 30 I CB -0.451 37.570 38.000 0.035 0.000 1.044 30 I HN 0.136 nan 8.210 nan 0.000 0.408 31 R N -0.247 120.284 120.500 0.052 0.000 2.091 31 R HA -0.240 4.099 4.340 -0.001 0.000 0.238 31 R C 2.309 178.647 176.300 0.064 0.000 1.136 31 R CA 1.839 57.966 56.100 0.045 0.000 0.959 31 R CB -0.979 29.345 30.300 0.040 0.000 0.856 31 R HN 0.495 nan 8.270 nan 0.000 0.437 32 H N 1.256 120.329 119.070 0.006 0.000 2.353 32 H HA -0.027 4.528 4.556 -0.001 0.000 0.300 32 H C 1.855 177.190 175.328 0.012 0.000 1.090 32 H CA 1.823 57.877 56.048 0.010 0.000 1.327 32 H CB -0.035 29.736 29.762 0.015 0.000 1.383 32 H HN 0.145 nan 8.280 nan 0.000 0.508 33 N N 0.058 118.779 118.700 0.035 0.000 2.084 33 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 33 N C 2.060 177.529 175.510 -0.067 0.000 1.030 33 N CA 1.735 54.774 53.050 -0.017 0.000 0.849 33 N CB -0.029 38.490 38.487 0.053 0.000 1.012 33 N HN 0.428 nan 8.380 nan 0.000 0.423 34 I N 1.247 121.791 120.570 -0.044 0.000 2.163 34 I HA -0.203 3.967 4.170 -0.001 0.000 0.240 34 I C 1.428 177.502 176.117 -0.073 0.000 1.081 34 I CA 1.156 62.422 61.300 -0.057 0.000 1.353 34 I CB -0.171 37.806 38.000 -0.038 0.000 1.054 34 I HN -0.051 nan 8.210 nan 0.000 0.407 35 D N 0.372 120.729 120.400 -0.071 0.000 2.213 35 D HA -0.055 4.585 4.640 -0.001 0.000 0.205 35 D C 2.089 178.324 176.300 -0.108 0.000 0.961 35 D CA 0.858 54.816 54.000 -0.071 0.000 0.853 35 D CB 0.050 40.826 40.800 -0.040 0.000 0.967 35 D HN 0.220 nan 8.370 nan 0.000 0.496 36 K N -0.161 120.117 120.400 -0.204 0.000 2.286 36 K HA 0.217 4.536 4.320 -0.001 0.000 0.203 36 K C 1.868 178.318 176.600 -0.249 0.000 1.078 36 K CA 0.241 56.374 56.287 -0.258 0.000 0.957 36 K CB -0.053 32.174 32.500 -0.454 0.000 1.018 36 K HN 0.068 nan 8.250 nan 0.000 0.484 37 M N 1.173 120.589 119.600 -0.308 0.000 2.419 37 M HA 0.045 4.525 4.480 -0.001 0.000 0.264 37 M C 0.030 176.261 176.300 -0.116 0.000 1.082 37 M CA 0.685 55.885 55.300 -0.167 0.000 1.119 37 M CB -0.666 31.868 32.600 -0.108 0.000 1.398 37 M HN 0.129 nan 8.290 nan 0.000 0.453 38 K N 1.129 121.459 120.400 -0.116 0.000 3.077 38 K HA -0.124 4.196 4.320 -0.001 0.000 0.264 38 K C -0.046 176.489 176.600 -0.108 0.000 1.008 38 K CA 0.273 56.502 56.287 -0.097 0.000 0.740 38 K CB -2.258 30.194 32.500 -0.080 0.000 1.273 38 K HN 0.419 nan 8.250 nan 0.000 0.477 39 V N -2.501 117.342 119.914 -0.118 0.000 3.185 39 V HA 0.065 4.184 4.120 -0.001 0.000 0.305 39 V C 1.450 177.411 176.094 -0.221 0.000 1.090 39 V CA -0.091 62.112 62.300 -0.161 0.000 1.107 39 V CB 1.058 32.805 31.823 -0.126 0.000 1.061 39 V HN 0.127 nan 8.190 nan 0.000 0.480 40 D N 1.605 121.806 120.400 -0.332 0.000 2.234 40 D HA 0.241 4.881 4.640 -0.001 0.000 0.205 40 D C 0.756 176.684 176.300 -0.621 0.000 0.962 40 D CA 1.784 55.544 54.000 -0.400 0.000 0.855 40 D CB 0.571 41.152 40.800 -0.365 0.000 0.951 40 D HN 0.954 nan 8.370 nan 0.000 0.500 41 G N -0.709 107.544 108.800 -0.912 0.000 2.554 41 G HA2 0.550 4.510 3.960 -0.001 0.000 0.306 41 G HA3 0.550 4.510 3.960 -0.001 0.000 0.306 41 G C -1.886 172.869 174.900 -0.241 0.000 1.320 41 G CA -0.735 43.947 45.100 -0.696 0.000 0.800 41 G HN 0.023 nan 8.290 nan 0.000 0.481 42 L N -0.059 121.249 121.223 0.143 0.000 2.381 42 L HA 0.484 4.824 4.340 -0.001 0.000 0.268 42 L C -1.483 175.662 176.870 0.458 0.000 0.997 42 L CA -0.951 54.057 54.840 0.280 0.000 0.818 42 L CB 2.689 44.856 42.059 0.180 0.000 1.310 42 L HN 0.635 nan 8.230 nan 0.000 0.416 43 Y N 3.244 123.696 120.300 0.254 0.000 2.491 43 Y HA 0.514 5.064 4.550 -0.001 0.000 0.334 43 Y C -0.632 175.347 175.900 0.132 0.000 0.969 43 Y CA -0.630 57.556 58.100 0.143 0.000 1.241 43 Y CB 1.025 39.501 38.460 0.027 0.000 1.105 43 Y HN 0.221 nan 8.280 nan 0.000 0.503 44 V N 5.717 125.659 119.914 0.047 0.000 2.481 44 V HA 0.522 4.642 4.120 -0.001 0.000 0.286 44 V C 0.859 176.916 176.094 -0.061 0.000 1.042 44 V CA 0.215 62.562 62.300 0.079 0.000 0.928 44 V CB 0.953 32.950 31.823 0.291 0.000 0.986 44 V HN 1.034 nan 8.190 nan 0.000 0.462 45 G N 3.343 112.044 108.800 -0.165 0.000 2.157 45 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.248 45 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.248 45 G C 0.525 175.334 174.900 -0.152 0.000 0.979 45 G CA 0.020 44.959 45.100 -0.268 0.000 0.650 45 G HN 1.299 nan 8.290 nan 0.000 0.529 46 G N -0.094 108.706 108.800 0.001 0.000 2.553 46 G HA2 0.566 4.526 3.960 -0.001 0.000 0.278 46 G HA3 0.566 4.526 3.960 -0.001 0.000 0.278 46 G C 1.483 176.504 174.900 0.202 0.000 1.349 46 G CA 0.912 46.137 45.100 0.208 0.000 1.037 46 G HN 1.309 nan 8.290 nan 0.000 0.508 47 S N -1.446 114.469 115.700 0.357 0.000 2.382 47 S HA -0.159 4.311 4.470 -0.001 0.000 0.228 47 S C 2.122 176.919 174.600 0.329 0.000 1.027 47 S CA 2.182 60.620 58.200 0.395 0.000 0.991 47 S CB -0.842 62.583 63.200 0.375 0.000 0.823 47 S HN 0.472 nan 8.310 nan 0.000 0.469 48 T N 1.759 116.491 114.554 0.298 0.000 2.803 48 T HA 0.022 4.372 4.350 -0.001 0.000 0.269 48 T C 1.760 176.646 174.700 0.310 0.000 1.052 48 T CA 1.344 63.654 62.100 0.350 0.000 1.136 48 T CB -0.956 68.007 68.868 0.158 0.000 0.864 48 T HN 0.670 nan 8.240 nan 0.000 0.467 49 G N 0.375 109.288 108.800 0.189 0.000 2.776 49 G HA2 0.052 4.011 3.960 -0.001 0.000 0.209 49 G HA3 0.052 4.011 3.960 -0.001 0.000 0.209 49 G C 0.295 175.282 174.900 0.145 0.000 1.145 49 G CA 0.123 45.297 45.100 0.124 0.000 0.791 49 G HN 0.615 nan 8.290 nan 0.000 0.530 50 E N -0.943 119.332 120.200 0.125 0.000 2.791 50 E HA -0.259 4.090 4.350 -0.001 0.000 0.271 50 E C 1.456 178.063 176.600 0.012 0.000 1.044 50 E CA 0.461 56.886 56.400 0.042 0.000 0.814 50 E CB -1.374 28.357 29.700 0.052 0.000 1.400 50 E HN 0.620 nan 8.360 nan 0.000 0.423 51 N N 0.207 118.867 118.700 -0.066 0.000 2.069 51 N HA -0.175 4.565 4.740 -0.001 0.000 0.191 51 N C 1.313 176.645 175.510 -0.296 0.000 1.031 51 N CA 1.652 54.539 53.050 -0.272 0.000 0.852 51 N CB -0.157 37.989 38.487 -0.569 0.000 1.018 51 N HN 0.233 nan 8.380 nan 0.000 0.423 52 F N 0.649 120.628 119.950 0.049 0.000 2.771 52 F HA 0.124 4.650 4.527 -0.000 0.000 0.299 52 F C 1.916 177.732 175.800 0.026 0.000 1.177 52 F CA 0.439 58.482 58.000 0.071 0.000 1.450 52 F CB -0.132 38.930 39.000 0.102 0.000 1.114 52 F HN 0.040 nan 8.300 nan 0.000 0.587 53 M N -0.367 119.278 119.600 0.074 0.000 2.428 53 M HA 0.207 4.687 4.480 -0.001 0.000 0.239 53 M C 0.041 176.314 176.300 -0.045 0.000 1.121 53 M CA 0.334 55.631 55.300 -0.005 0.000 1.019 53 M CB 0.279 32.824 32.600 -0.092 0.000 1.485 53 M HN -0.036 nan 8.290 nan 0.000 0.484 54 L N -0.691 120.513 121.223 -0.033 0.000 2.304 54 L HA 0.513 4.853 4.340 -0.001 0.000 0.268 54 L C 0.703 177.559 176.870 -0.024 0.000 1.010 54 L CA -0.945 53.873 54.840 -0.037 0.000 0.813 54 L CB 1.613 43.658 42.059 -0.024 0.000 1.315 54 L HN 0.077 nan 8.230 nan 0.000 0.445 55 S N -1.388 114.297 115.700 -0.024 0.000 2.614 55 S HA 0.140 4.610 4.470 -0.001 0.000 0.265 55 S C 0.937 175.517 174.600 -0.033 0.000 1.303 55 S CA -0.309 57.877 58.200 -0.023 0.000 1.000 55 S CB 1.295 64.481 63.200 -0.023 0.000 0.935 55 S HN 0.633 nan 8.310 nan 0.000 0.551 56 T N 1.056 115.593 114.554 -0.029 0.000 2.665 56 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 56 T C 1.685 176.350 174.700 -0.059 0.000 1.035 56 T CA 2.049 64.127 62.100 -0.036 0.000 1.151 56 T CB -0.635 68.213 68.868 -0.033 0.000 0.862 56 T HN 0.808 nan 8.240 nan 0.000 0.438 57 E N 1.256 121.420 120.200 -0.061 0.000 2.077 57 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 57 E C 2.113 178.677 176.600 -0.061 0.000 0.989 57 E CA 1.420 57.774 56.400 -0.075 0.000 0.800 57 E CB -0.202 29.463 29.700 -0.058 0.000 0.746 57 E HN 0.596 nan 8.360 nan 0.000 0.452 58 E N -0.054 120.121 120.200 -0.042 0.000 2.106 58 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 58 E C 2.025 178.578 176.600 -0.078 0.000 0.984 58 E CA 1.074 57.457 56.400 -0.029 0.000 0.806 58 E CB -0.028 29.679 29.700 0.012 0.000 0.750 58 E HN 0.195 nan 8.360 nan 0.000 0.458 59 K N 1.010 121.343 120.400 -0.113 0.000 2.057 59 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 59 K C 2.050 178.525 176.600 -0.208 0.000 1.049 59 K CA 1.228 57.372 56.287 -0.238 0.000 0.931 59 K CB -0.032 32.357 32.500 -0.185 0.000 0.714 59 K HN -0.023 nan 8.250 nan 0.000 0.440 60 K N 0.769 121.152 120.400 -0.029 0.000 2.057 60 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 60 K C 2.161 178.858 176.600 0.160 0.000 1.049 60 K CA 1.447 57.791 56.287 0.095 0.000 0.931 60 K CB -0.057 32.249 32.500 -0.323 0.000 0.714 60 K HN 0.037 nan 8.250 nan 0.000 0.440 61 E N 1.309 121.528 120.200 0.031 0.000 2.085 61 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 61 E C 1.725 178.354 176.600 0.049 0.000 0.994 61 E CA 1.258 57.691 56.400 0.054 0.000 0.801 61 E CB -0.157 29.548 29.700 0.007 0.000 0.743 61 E HN 0.235 nan 8.360 nan 0.000 0.453 62 I N -0.343 120.194 120.570 -0.055 0.000 2.226 62 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 62 I C 1.673 177.793 176.117 0.005 0.000 1.100 62 I CA 0.757 61.994 61.300 -0.104 0.000 1.374 62 I CB -0.216 37.635 38.000 -0.248 0.000 1.057 62 I HN 0.105 nan 8.210 nan 0.000 0.413 63 F N 0.662 120.670 119.950 0.097 0.000 2.186 63 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 63 F C 2.637 178.576 175.800 0.232 0.000 1.090 63 F CA 1.279 59.363 58.000 0.141 0.000 1.307 63 F CB -0.842 38.169 39.000 0.017 0.000 1.019 63 F HN -0.030 nan 8.300 nan 0.000 0.489 64 R N 0.939 121.674 120.500 0.392 0.000 2.082 64 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 64 R C 2.241 178.641 176.300 0.166 0.000 1.136 64 R CA 2.173 58.428 56.100 0.260 0.000 0.935 64 R CB -0.692 29.752 30.300 0.240 0.000 0.842 64 R HN 0.261 nan 8.270 nan 0.000 0.430 65 I N 0.961 121.610 120.570 0.131 0.000 2.179 65 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 65 I C 2.686 178.851 176.117 0.081 0.000 1.088 65 I CA 1.412 62.758 61.300 0.077 0.000 1.357 65 I CB -0.446 37.576 38.000 0.038 0.000 1.051 65 I HN 0.375 nan 8.210 nan 0.000 0.409 66 A N 0.735 123.629 122.820 0.124 0.000 1.902 66 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 66 A C 2.279 179.907 177.584 0.073 0.000 1.181 66 A CA 2.125 54.237 52.037 0.125 0.000 0.623 66 A CB -0.457 18.675 19.000 0.220 0.000 0.818 66 A HN 0.305 nan 8.150 nan 0.000 0.443 67 K N 0.389 120.838 120.400 0.080 0.000 2.097 67 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 67 K C 1.596 178.165 176.600 -0.050 0.000 1.050 67 K CA 1.902 58.136 56.287 -0.089 0.000 0.938 67 K CB -0.450 31.980 32.500 -0.116 0.000 0.718 67 K HN 0.416 nan 8.250 nan 0.000 0.442 68 D N -0.160 120.242 120.400 0.002 0.000 2.117 68 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 68 D C 1.763 178.059 176.300 -0.006 0.000 0.987 68 D CA 1.278 55.277 54.000 -0.001 0.000 0.829 68 D CB -0.019 40.792 40.800 0.020 0.000 0.961 68 D HN 0.357 nan 8.370 nan 0.000 0.460 69 E N -0.522 119.679 120.200 0.002 0.000 2.122 69 E HA 0.122 4.471 4.350 -0.001 0.000 0.190 69 E C 1.676 178.269 176.600 -0.012 0.000 0.977 69 E CA 1.134 57.534 56.400 -0.000 0.000 0.820 69 E CB -0.289 29.418 29.700 0.010 0.000 0.770 69 E HN 0.259 nan 8.360 nan 0.000 0.462 70 A N 0.152 122.958 122.820 -0.023 0.000 2.081 70 A HA 0.112 4.432 4.320 -0.001 0.000 0.214 70 A C 0.976 178.527 177.584 -0.056 0.000 1.158 70 A CA 0.813 52.827 52.037 -0.038 0.000 0.724 70 A CB -0.175 18.798 19.000 -0.045 0.000 0.826 70 A HN 0.213 nan 8.150 nan 0.000 0.463 71 K N -1.210 119.151 120.400 -0.064 0.000 1.721 71 K HA -0.228 4.092 4.320 -0.001 0.000 0.121 71 K C -0.545 176.006 176.600 -0.082 0.000 1.152 71 K CA 1.880 58.126 56.287 -0.068 0.000 0.360 71 K CB -1.039 31.434 32.500 -0.045 0.000 0.626 71 K HN 0.402 nan 8.250 nan 0.000 0.878 72 D N 0.987 121.349 120.400 -0.062 0.000 2.593 72 D HA 0.091 4.731 4.640 -0.001 0.000 0.241 72 D C 0.703 176.974 176.300 -0.048 0.000 1.257 72 D CA 0.202 54.165 54.000 -0.060 0.000 0.828 72 D CB 0.533 41.304 40.800 -0.049 0.000 1.049 72 D HN 0.314 nan 8.370 nan 0.000 0.490 73 Q N 0.113 119.883 119.800 -0.049 0.000 2.297 73 Q HA 0.063 4.402 4.340 -0.001 0.000 0.204 73 Q C 1.037 177.006 176.000 -0.051 0.000 0.962 73 Q CA 0.858 56.635 55.803 -0.044 0.000 0.879 73 Q CB 0.391 29.105 28.738 -0.040 0.000 0.947 73 Q HN 0.462 nan 8.270 nan 0.000 0.462 74 I N -5.203 115.332 120.570 -0.059 0.000 3.195 74 I HA 0.689 4.859 4.170 -0.001 0.000 0.313 74 I C -1.254 174.832 176.117 -0.052 0.000 1.237 74 I CA -1.812 59.445 61.300 -0.072 0.000 0.963 74 I CB 1.503 39.446 38.000 -0.096 0.000 1.278 74 I HN -0.281 nan 8.210 nan 0.000 0.460 75 A N 3.365 126.163 122.820 -0.037 0.000 2.388 75 A HA 0.760 5.080 4.320 -0.001 0.000 0.257 75 A C -0.591 177.075 177.584 0.136 0.000 1.095 75 A CA -0.207 51.875 52.037 0.076 0.000 0.791 75 A CB 0.303 19.439 19.000 0.227 0.000 1.029 75 A HN 0.649 nan 8.150 nan 0.000 0.489 76 L N 2.747 124.037 121.223 0.113 0.000 2.381 76 L HA 0.497 4.837 4.340 -0.001 0.000 0.274 76 L C -0.857 176.169 176.870 0.260 0.000 0.988 76 L CA -0.173 54.745 54.840 0.130 0.000 0.824 76 L CB 1.675 43.599 42.059 -0.226 0.000 1.263 76 L HN 0.592 nan 8.230 nan 0.000 0.410 77 I N 2.711 123.463 120.570 0.303 0.000 2.378 77 I HA 0.558 4.727 4.170 -0.001 0.000 0.291 77 I C 0.120 176.254 176.117 0.028 0.000 0.992 77 I CA -0.437 60.936 61.300 0.121 0.000 1.154 77 I CB 2.043 40.015 38.000 -0.047 0.000 1.315 77 I HN 0.623 nan 8.210 nan 0.000 0.448 78 A N 6.160 128.899 122.820 -0.134 0.000 2.271 78 A HA 0.436 4.756 4.320 -0.001 0.000 0.317 78 A C -0.482 176.931 177.584 -0.285 0.000 1.245 78 A CA -0.508 51.303 52.037 -0.378 0.000 0.857 78 A CB 0.997 19.321 19.000 -1.127 0.000 1.175 78 A HN 0.631 nan 8.150 nan 0.000 0.512 79 Q N 2.246 121.921 119.800 -0.209 0.000 2.322 79 Q HA 0.390 4.729 4.340 -0.001 0.000 0.256 79 Q C 0.103 176.169 176.000 0.109 0.000 0.960 79 Q CA 0.082 55.813 55.803 -0.120 0.000 0.934 79 Q CB 1.328 29.949 28.738 -0.194 0.000 1.200 79 Q HN 1.082 nan 8.270 nan 0.000 0.435 80 V N 1.576 121.556 119.914 0.110 0.000 3.337 80 V HA 0.508 4.627 4.120 -0.001 0.000 0.307 80 V C 0.673 176.853 176.094 0.144 0.000 1.505 80 V CA 0.124 62.492 62.300 0.114 0.000 1.072 80 V CB 0.369 32.187 31.823 -0.007 0.000 0.929 80 V HN 0.550 nan 8.190 nan 0.000 0.455 81 G N 0.480 109.432 108.800 0.254 0.000 2.554 81 G HA2 0.461 4.421 3.960 -0.001 0.000 0.238 81 G HA3 0.461 4.421 3.960 -0.001 0.000 0.238 81 G C -0.287 174.887 174.900 0.457 0.000 1.259 81 G CA 0.813 46.131 45.100 0.364 0.000 0.843 81 G HN 0.963 nan 8.290 nan 0.000 0.582 82 S N -0.733 115.214 115.700 0.412 0.000 2.615 82 S HA 0.228 4.698 4.470 -0.001 0.000 0.268 82 S C 0.657 175.283 174.600 0.044 0.000 1.146 82 S CA -0.174 58.211 58.200 0.308 0.000 0.818 82 S CB 1.114 64.431 63.200 0.195 0.000 1.111 82 S HN 0.561 nan 8.310 nan 0.000 0.465 83 V N 2.110 121.903 119.914 -0.202 0.000 2.871 83 V HA 0.135 4.254 4.120 -0.001 0.000 0.256 83 V C 1.068 177.124 176.094 -0.063 0.000 1.082 83 V CA 1.099 63.237 62.300 -0.271 0.000 1.105 83 V CB -0.725 30.876 31.823 -0.369 0.000 0.713 83 V HN 0.730 nan 8.190 nan 0.000 0.473 84 N N 1.440 120.132 118.700 -0.013 0.000 2.439 84 N HA 0.074 4.813 4.740 -0.001 0.000 0.243 84 N C 0.635 176.157 175.510 0.020 0.000 1.088 84 N CA -0.181 52.874 53.050 0.009 0.000 0.940 84 N CB 1.209 39.701 38.487 0.009 0.000 1.180 84 N HN 0.164 nan 8.380 nan 0.000 0.505 85 L N 5.134 126.363 121.223 0.010 0.000 2.083 85 L HA -0.059 4.281 4.340 -0.001 0.000 0.209 85 L C 1.748 178.579 176.870 -0.065 0.000 1.083 85 L CA 1.803 56.623 54.840 -0.033 0.000 0.752 85 L CB -0.226 41.812 42.059 -0.036 0.000 0.899 85 L HN 0.491 nan 8.230 nan 0.000 0.433 86 K N -0.519 119.859 120.400 -0.036 0.000 2.057 86 K HA -0.230 4.090 4.320 -0.001 0.000 0.207 86 K C 2.039 178.620 176.600 -0.033 0.000 1.049 86 K CA 1.669 57.934 56.287 -0.037 0.000 0.931 86 K CB -0.232 32.253 32.500 -0.024 0.000 0.714 86 K HN 0.527 nan 8.250 nan 0.000 0.440 87 E N 1.058 121.248 120.200 -0.017 0.000 2.072 87 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 87 E C 2.030 178.626 176.600 -0.007 0.000 0.985 87 E CA 0.916 57.313 56.400 -0.005 0.000 0.801 87 E CB -0.029 29.681 29.700 0.016 0.000 0.750 87 E HN 0.279 nan 8.360 nan 0.000 0.452 88 A N 0.751 123.560 122.820 -0.018 0.000 1.883 88 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 88 A C 2.428 179.958 177.584 -0.090 0.000 1.186 88 A CA 1.664 53.672 52.037 -0.049 0.000 0.624 88 A CB -0.829 18.106 19.000 -0.108 0.000 0.822 88 A HN 0.240 nan 8.150 nan 0.000 0.444 89 V N 0.002 119.851 119.914 -0.108 0.000 2.295 89 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 89 V C 2.567 178.626 176.094 -0.059 0.000 1.049 89 V CA 2.367 64.607 62.300 -0.100 0.000 1.024 89 V CB -0.682 31.081 31.823 -0.100 0.000 0.648 89 V HN 0.800 nan 8.190 nan 0.000 0.447 90 E N -0.040 120.138 120.200 -0.037 0.000 2.077 90 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 90 E C 2.225 178.830 176.600 0.008 0.000 0.989 90 E CA 1.390 57.781 56.400 -0.015 0.000 0.800 90 E CB -0.114 29.575 29.700 -0.019 0.000 0.746 90 E HN 0.575 nan 8.360 nan 0.000 0.452 91 L N 0.041 121.269 121.223 0.009 0.000 2.093 91 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 91 L C 2.638 179.472 176.870 -0.059 0.000 1.085 91 L CA 1.013 55.878 54.840 0.041 0.000 0.755 91 L CB -0.557 41.561 42.059 0.098 0.000 0.904 91 L HN 0.286 nan 8.230 nan 0.000 0.435 92 G N 0.280 109.029 108.800 -0.085 0.000 2.421 92 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.216 92 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.216 92 G C 1.670 176.502 174.900 -0.112 0.000 1.171 92 G CA 0.653 45.673 45.100 -0.133 0.000 0.775 92 G HN 0.303 nan 8.290 nan 0.000 0.543 93 K N -0.812 119.556 120.400 -0.054 0.000 2.057 93 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 93 K C 2.228 178.832 176.600 0.007 0.000 1.049 93 K CA 1.323 57.596 56.287 -0.024 0.000 0.931 93 K CB -0.368 32.133 32.500 0.001 0.000 0.714 93 K HN 0.378 nan 8.250 nan 0.000 0.440 94 Y N 1.441 121.681 120.300 -0.099 0.000 2.145 94 Y HA -0.211 4.338 4.550 -0.001 0.000 0.286 94 Y C 2.262 178.080 175.900 -0.136 0.000 1.145 94 Y CA 1.346 59.397 58.100 -0.080 0.000 1.148 94 Y CB -0.473 37.963 38.460 -0.039 0.000 0.981 94 Y HN 0.045 nan 8.280 nan 0.000 0.507 95 A N -0.783 121.859 122.820 -0.297 0.000 1.933 95 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 95 A C 2.224 179.684 177.584 -0.207 0.000 1.175 95 A CA 2.327 54.042 52.037 -0.536 0.000 0.628 95 A CB -1.328 17.080 19.000 -0.987 0.000 0.814 95 A HN 0.518 nan 8.150 nan 0.000 0.444 96 T N 0.161 114.616 114.554 -0.164 0.000 2.708 96 T HA -0.146 4.204 4.350 -0.001 0.000 0.266 96 T C 1.729 176.382 174.700 -0.078 0.000 1.037 96 T CA 1.675 63.725 62.100 -0.084 0.000 1.146 96 T CB -0.336 68.489 68.868 -0.072 0.000 0.865 96 T HN 0.685 nan 8.240 nan 0.000 0.435 97 E N 0.941 121.079 120.200 -0.103 0.000 2.118 97 E HA -0.073 4.276 4.350 -0.001 0.000 0.195 97 E C 2.102 178.615 176.600 -0.145 0.000 0.992 97 E CA 0.817 57.153 56.400 -0.108 0.000 0.804 97 E CB -0.343 29.297 29.700 -0.100 0.000 0.741 97 E HN 0.422 nan 8.360 nan 0.000 0.458 98 L N -0.686 120.410 121.223 -0.213 0.000 2.291 98 L HA -0.012 4.328 4.340 -0.001 0.000 0.214 98 L C 1.476 178.289 176.870 -0.094 0.000 1.120 98 L CA 0.781 55.520 54.840 -0.170 0.000 0.799 98 L CB -0.130 41.846 42.059 -0.138 0.000 0.925 98 L HN 0.401 nan 8.230 nan 0.000 0.446 99 G N -2.012 106.753 108.800 -0.059 0.000 2.143 99 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.175 99 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.175 99 G C -0.093 174.737 174.900 -0.117 0.000 1.004 99 G CA -0.728 44.321 45.100 -0.084 0.000 0.671 99 G HN 0.106 nan 8.290 nan 0.000 0.512 100 Y N 1.452 121.672 120.300 -0.132 0.000 2.683 100 Y HA 0.163 4.713 4.550 -0.000 0.000 0.340 100 Y C 1.807 177.661 175.900 -0.076 0.000 1.245 100 Y CA 0.819 58.851 58.100 -0.113 0.000 1.485 100 Y CB 0.562 38.907 38.460 -0.193 0.000 1.328 100 Y HN 0.153 nan 8.280 nan 0.000 0.603 101 D N 0.700 121.125 120.400 0.042 0.000 2.178 101 D HA -0.088 4.551 4.640 -0.001 0.000 0.202 101 D C 0.180 176.506 176.300 0.043 0.000 0.974 101 D CA 1.137 55.161 54.000 0.040 0.000 0.841 101 D CB 0.224 41.061 40.800 0.062 0.000 0.953 101 D HN 0.356 nan 8.370 nan 0.000 0.478 102 C N -0.223 119.105 119.300 0.047 0.000 3.311 102 C HA 0.515 4.975 4.460 -0.001 0.000 0.325 102 C C -1.455 173.517 174.990 -0.030 0.000 1.352 102 C CA -0.902 58.118 59.018 0.003 0.000 1.308 102 C CB 0.604 28.331 27.740 -0.022 0.000 1.619 102 C HN 0.047 nan 8.230 nan 0.000 0.469 103 L N 2.319 123.513 121.223 -0.048 0.000 2.332 103 L HA 0.799 5.139 4.340 -0.001 0.000 0.269 103 L C 0.059 176.912 176.870 -0.029 0.000 1.016 103 L CA -0.146 54.647 54.840 -0.078 0.000 0.809 103 L CB 1.855 43.874 42.059 -0.067 0.000 1.280 103 L HN 0.703 nan 8.230 nan 0.000 0.447 104 S N 0.273 115.971 115.700 -0.004 0.000 2.569 104 S HA 0.893 5.363 4.470 -0.001 0.000 0.280 104 S C -1.480 173.281 174.600 0.268 0.000 1.111 104 S CA -0.387 57.904 58.200 0.150 0.000 0.887 104 S CB 1.962 65.252 63.200 0.150 0.000 1.095 104 S HN 0.735 nan 8.310 nan 0.000 0.476 105 A N 2.492 125.589 122.820 0.461 0.000 2.465 105 A HA 0.651 4.971 4.320 -0.001 0.000 0.292 105 A C -0.579 177.240 177.584 0.392 0.000 1.041 105 A CA -0.529 51.780 52.037 0.453 0.000 0.718 105 A CB 1.227 20.436 19.000 0.349 0.000 1.266 105 A HN 1.043 nan 8.150 nan 0.000 0.403 106 V N 2.822 122.777 119.914 0.068 0.000 2.843 106 V HA 0.454 4.573 4.120 -0.001 0.000 0.305 106 V C 1.066 177.039 176.094 -0.202 0.000 1.065 106 V CA 0.798 62.720 62.300 -0.630 0.000 1.116 106 V CB 1.215 32.755 31.823 -0.471 0.000 0.968 106 V HN 1.369 nan 8.190 nan 0.000 0.487 107 T N 6.250 120.649 114.554 -0.258 0.000 2.940 107 T HA 0.242 4.592 4.350 -0.001 0.000 0.309 107 T C -2.394 172.082 174.700 -0.374 0.000 1.056 107 T CA -1.020 60.848 62.100 -0.387 0.000 1.137 107 T CB 0.683 69.445 68.868 -0.176 0.000 0.976 107 T HN 0.749 nan 8.240 nan 0.000 0.547 108 P HA 0.147 nan 4.420 nan 0.000 0.264 108 P C -0.546 176.738 177.300 -0.027 0.000 1.193 108 P CA -0.193 62.555 63.100 -0.587 0.000 0.763 108 P CB 0.122 31.101 31.700 -1.202 0.000 0.810 109 F N 1.983 121.971 119.950 0.064 0.000 2.780 109 F HA 0.538 5.064 4.527 -0.001 0.000 0.394 109 F C 1.572 177.515 175.800 0.239 0.000 1.244 109 F CA -1.263 56.804 58.000 0.111 0.000 1.133 109 F CB -0.450 38.520 39.000 -0.049 0.000 1.528 109 F HN 0.426 nan 8.300 nan 0.000 0.496 110 Y N -1.143 119.241 120.300 0.141 0.000 2.750 110 Y HA -0.382 4.167 4.550 -0.001 0.000 0.477 110 Y C -0.373 175.367 175.900 -0.268 0.000 1.138 110 Y CA 1.371 59.396 58.100 -0.124 0.000 2.829 110 Y CB -1.810 36.445 38.460 -0.342 0.000 1.073 110 Y HN 0.532 nan 8.280 nan 0.000 0.590 111 Y N 1.703 121.978 120.300 -0.042 0.000 2.314 111 Y HA 0.404 4.953 4.550 -0.001 0.000 0.334 111 Y C 0.520 176.128 175.900 -0.487 0.000 1.266 111 Y CA 0.159 58.022 58.100 -0.393 0.000 1.391 111 Y CB 0.377 38.356 38.460 -0.801 0.000 1.306 111 Y HN 0.129 nan 8.280 nan 0.000 0.558 112 K N 2.294 122.528 120.400 -0.277 0.000 2.231 112 K HA 0.303 4.622 4.320 -0.001 0.000 0.275 112 K C -1.788 174.656 176.600 -0.259 0.000 1.105 112 K CA 0.074 56.246 56.287 -0.191 0.000 0.931 112 K CB -0.739 31.687 32.500 -0.122 0.000 1.296 112 K HN 0.353 nan 8.250 nan 0.000 0.446 113 F N 1.827 121.775 119.950 -0.003 0.000 2.375 113 F HA 0.265 4.792 4.527 -0.000 0.000 0.333 113 F C 1.234 177.018 175.800 -0.027 0.000 1.104 113 F CA -0.178 57.799 58.000 -0.039 0.000 1.149 113 F CB 1.087 40.030 39.000 -0.095 0.000 1.190 113 F HN 0.584 nan 8.300 nan 0.000 0.533 114 S N 2.239 118.039 115.700 0.166 0.000 2.655 114 S HA 0.161 4.631 4.470 -0.001 0.000 0.265 114 S C 0.868 175.537 174.600 0.115 0.000 1.240 114 S CA -0.558 57.712 58.200 0.116 0.000 0.986 114 S CB 0.370 63.618 63.200 0.081 0.000 0.985 114 S HN 0.609 nan 8.310 nan 0.000 0.562 115 F N 2.444 122.405 119.950 0.018 0.000 2.095 115 F HA 0.126 4.653 4.527 -0.001 0.000 0.298 115 F C -1.204 174.606 175.800 0.017 0.000 1.104 115 F CA 1.009 59.009 58.000 -0.001 0.000 1.232 115 F CB -1.599 37.384 39.000 -0.028 0.000 0.987 115 F HN 0.438 nan 8.300 nan 0.000 0.475 116 P HA -0.163 nan 4.420 nan 0.000 0.217 116 P C 1.290 178.485 177.300 -0.174 0.000 1.150 116 P CA 1.958 64.927 63.100 -0.219 0.000 0.832 116 P CB -0.088 31.590 31.700 -0.037 0.000 0.787 117 E N -0.616 119.525 120.200 -0.098 0.000 2.051 117 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 117 E C 1.991 178.508 176.600 -0.138 0.000 0.991 117 E CA 0.946 57.315 56.400 -0.052 0.000 0.799 117 E CB -0.595 29.138 29.700 0.056 0.000 0.748 117 E HN 0.217 nan 8.360 nan 0.000 0.449 118 I N 1.213 121.643 120.570 -0.234 0.000 2.163 118 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 118 I C 2.555 178.553 176.117 -0.198 0.000 1.085 118 I CA 1.258 62.380 61.300 -0.297 0.000 1.347 118 I CB -0.191 37.678 38.000 -0.218 0.000 1.044 118 I HN 0.017 nan 8.210 nan 0.000 0.408 119 K N 0.116 120.284 120.400 -0.386 0.000 2.097 119 K HA -0.270 4.049 4.320 -0.001 0.000 0.206 119 K C 2.402 178.982 176.600 -0.034 0.000 1.049 119 K CA 1.436 57.601 56.287 -0.203 0.000 0.933 119 K CB -0.298 31.932 32.500 -0.449 0.000 0.717 119 K HN 0.421 nan 8.250 nan 0.000 0.442 120 H N -0.504 118.492 119.070 -0.124 0.000 2.387 120 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 120 H C 1.900 177.200 175.328 -0.047 0.000 1.090 120 H CA 1.972 57.978 56.048 -0.070 0.000 1.332 120 H CB -0.117 29.598 29.762 -0.077 0.000 1.386 120 H HN 0.389 nan 8.280 nan 0.000 0.516 121 Y N 0.718 120.848 120.300 -0.283 0.000 2.114 121 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 121 Y C 1.993 177.692 175.900 -0.335 0.000 1.143 121 Y CA 2.039 59.909 58.100 -0.383 0.000 1.135 121 Y CB -0.850 37.313 38.460 -0.495 0.000 0.980 121 Y HN 0.091 nan 8.280 nan 0.000 0.499 122 Y N 0.889 121.147 120.300 -0.071 0.000 2.200 122 Y HA -0.194 4.355 4.550 -0.001 0.000 0.290 122 Y C 2.375 178.176 175.900 -0.165 0.000 1.137 122 Y CA 1.616 59.641 58.100 -0.125 0.000 1.163 122 Y CB -0.809 37.669 38.460 0.030 0.000 0.988 122 Y HN 0.205 nan 8.280 nan 0.000 0.518 123 D N -0.957 119.443 120.400 0.000 0.000 2.123 123 D HA -0.146 4.494 4.640 -0.001 0.000 0.196 123 D C 2.090 178.296 176.300 -0.157 0.000 0.992 123 D CA 1.902 55.864 54.000 -0.064 0.000 0.833 123 D CB -0.487 40.280 40.800 -0.054 0.000 0.954 123 D HN 0.287 nan 8.370 nan 0.000 0.455 124 T N 0.899 115.263 114.554 -0.315 0.000 2.777 124 T HA -0.050 4.300 4.350 -0.001 0.000 0.266 124 T C 2.251 176.815 174.700 -0.228 0.000 1.040 124 T CA 0.495 62.409 62.100 -0.310 0.000 1.141 124 T CB -0.167 68.442 68.868 -0.431 0.000 0.868 124 T HN 0.143 nan 8.240 nan 0.000 0.444 125 I N 0.628 121.036 120.570 -0.270 0.000 2.163 125 I HA -0.168 4.002 4.170 -0.001 0.000 0.243 125 I C 2.229 178.275 176.117 -0.118 0.000 1.085 125 I CA 1.385 62.556 61.300 -0.214 0.000 1.347 125 I CB -0.431 37.410 38.000 -0.264 0.000 1.044 125 I HN 0.202 nan 8.210 nan 0.000 0.408 126 I N 0.674 121.197 120.570 -0.079 0.000 2.179 126 I HA -0.304 3.866 4.170 -0.001 0.000 0.242 126 I C 2.751 178.841 176.117 -0.045 0.000 1.088 126 I CA 1.553 62.829 61.300 -0.040 0.000 1.357 126 I CB -0.488 37.508 38.000 -0.006 0.000 1.051 126 I HN 0.188 nan 8.210 nan 0.000 0.409 127 A N 0.017 122.803 122.820 -0.056 0.000 1.930 127 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 127 A C 2.185 179.741 177.584 -0.047 0.000 1.175 127 A CA 1.405 53.415 52.037 -0.045 0.000 0.627 127 A CB -0.355 18.616 19.000 -0.047 0.000 0.815 127 A HN 0.354 nan 8.150 nan 0.000 0.443 128 E N -0.548 119.613 120.200 -0.066 0.000 2.285 128 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 128 E C 2.017 178.588 176.600 -0.049 0.000 0.997 128 E CA 1.596 57.962 56.400 -0.058 0.000 0.845 128 E CB -0.254 29.401 29.700 -0.074 0.000 0.782 128 E HN 0.844 nan 8.360 nan 0.000 0.491 129 T N -4.129 110.393 114.554 -0.053 0.000 3.018 129 T HA 0.292 4.641 4.350 -0.001 0.000 0.246 129 T C 1.645 176.324 174.700 -0.036 0.000 1.026 129 T CA 0.828 62.900 62.100 -0.048 0.000 1.081 129 T CB 0.613 69.444 68.868 -0.061 0.000 0.970 129 T HN 0.174 nan 8.240 nan 0.000 0.475 130 G N 1.074 109.855 108.800 -0.032 0.000 2.179 130 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.260 130 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.260 130 G C 0.251 175.140 174.900 -0.018 0.000 0.977 130 G CA 0.252 45.339 45.100 -0.021 0.000 0.641 130 G HN 0.774 nan 8.290 nan 0.000 0.533 131 S N 0.754 116.440 115.700 -0.024 0.000 2.652 131 S HA 0.549 5.019 4.470 -0.001 0.000 0.270 131 S C 0.594 175.191 174.600 -0.006 0.000 1.243 131 S CA -0.711 57.478 58.200 -0.018 0.000 0.999 131 S CB 0.805 63.986 63.200 -0.032 0.000 0.973 131 S HN 0.427 nan 8.310 nan 0.000 0.544 132 N N 0.797 119.499 118.700 0.004 0.000 2.399 132 N HA 0.372 5.112 4.740 -0.001 0.000 0.250 132 N C -0.471 175.050 175.510 0.020 0.000 1.272 132 N CA -0.042 53.018 53.050 0.018 0.000 0.928 132 N CB 0.259 38.762 38.487 0.026 0.000 1.158 132 N HN 0.441 nan 8.380 nan 0.000 0.463 133 M N 0.951 120.574 119.600 0.039 0.000 2.446 133 M HA 0.519 4.999 4.480 -0.001 0.000 0.294 133 M C -1.845 174.495 176.300 0.068 0.000 1.158 133 M CA -0.327 55.002 55.300 0.049 0.000 0.899 133 M CB 1.437 34.070 32.600 0.055 0.000 1.687 133 M HN 0.404 nan 8.290 nan 0.000 0.455 134 I N 5.186 125.799 120.570 0.073 0.000 2.389 134 I HA 0.529 4.699 4.170 -0.001 0.000 0.288 134 I C -0.185 176.039 176.117 0.179 0.000 0.999 134 I CA -1.140 60.225 61.300 0.109 0.000 1.129 134 I CB 1.570 39.530 38.000 -0.067 0.000 1.288 134 I HN 0.655 nan 8.210 nan 0.000 0.444 135 V N 5.074 125.081 119.914 0.155 0.000 3.036 135 V HA 0.666 4.785 4.120 -0.001 0.000 0.308 135 V C -0.808 175.537 176.094 0.419 0.000 1.070 135 V CA -0.205 62.163 62.300 0.112 0.000 1.056 135 V CB 1.418 33.088 31.823 -0.255 0.000 1.084 135 V HN 0.802 nan 8.190 nan 0.000 0.471 136 Y N 0.317 120.790 120.300 0.288 0.000 2.687 136 Y HA 0.734 5.283 4.550 -0.000 0.000 0.338 136 Y C -0.900 175.132 175.900 0.219 0.000 1.189 136 Y CA -0.299 57.939 58.100 0.230 0.000 1.097 136 Y CB 0.591 39.157 38.460 0.176 0.000 1.342 136 Y HN 1.214 nan 8.280 nan 0.000 0.461 137 S N 2.695 118.501 115.700 0.177 0.000 2.564 137 S HA 0.847 5.317 4.470 -0.001 0.000 0.274 137 S C -0.847 173.798 174.600 0.074 0.000 1.124 137 S CA -0.550 57.646 58.200 -0.006 0.000 0.869 137 S CB 1.656 64.869 63.200 0.021 0.000 1.105 137 S HN 1.261 nan 8.310 nan 0.000 0.472 138 I N -0.787 119.775 120.570 -0.013 0.000 3.062 138 I HA 0.726 4.895 4.170 -0.001 0.000 0.318 138 I C -1.957 174.155 176.117 -0.008 0.000 1.026 138 I CA -2.163 59.139 61.300 0.003 0.000 1.096 138 I CB -0.344 37.593 38.000 -0.104 0.000 1.348 138 I HN 0.544 nan 8.210 nan 0.000 0.543 146 M N 0.588 120.180 119.600 -0.013 0.000 2.363 146 M HA 0.341 4.820 4.480 -0.001 0.000 0.208 146 M C -1.641 174.644 176.300 -0.026 0.000 0.833 146 M CA -0.131 55.092 55.300 -0.128 0.000 0.810 146 M CB 0.033 32.461 32.600 -0.287 0.000 2.068 146 M HN 0.297 nan 8.290 nan 0.000 0.560 147 G N 2.939 111.694 108.800 -0.076 0.000 2.568 147 G HA2 0.561 4.520 3.960 -0.001 0.000 0.293 147 G HA3 0.561 4.520 3.960 -0.001 0.000 0.293 147 G C 0.726 175.715 174.900 0.148 0.000 1.347 147 G CA -0.702 44.435 45.100 0.062 0.000 1.039 147 G HN 0.665 nan 8.290 nan 0.000 0.523 148 I N -0.036 120.626 120.570 0.154 0.000 2.151 148 I HA -0.170 4.000 4.170 -0.001 0.000 0.243 148 I C 2.469 178.674 176.117 0.146 0.000 1.080 148 I CA 1.540 62.968 61.300 0.213 0.000 1.339 148 I CB -0.908 37.165 38.000 0.123 0.000 1.039 148 I HN 0.744 nan 8.210 nan 0.000 0.409 149 E N 0.588 120.797 120.200 0.015 0.000 2.085 149 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 149 E C 2.165 178.639 176.600 -0.211 0.000 0.994 149 E CA 1.394 57.761 56.400 -0.056 0.000 0.801 149 E CB 0.066 29.712 29.700 -0.090 0.000 0.743 149 E HN 0.581 nan 8.360 nan 0.000 0.453 150 Q N -0.811 118.743 119.800 -0.411 0.000 2.123 150 Q HA -0.124 4.215 4.340 -0.001 0.000 0.199 150 Q C 2.014 177.691 176.000 -0.538 0.000 0.966 150 Q CA 1.168 56.477 55.803 -0.824 0.000 0.845 150 Q CB -0.092 27.937 28.738 -1.181 0.000 0.907 150 Q HN 0.279 nan 8.270 nan 0.000 0.439 151 F N 0.286 120.002 119.950 -0.389 0.000 2.171 151 F HA -0.103 4.423 4.527 -0.000 0.000 0.300 151 F C 2.331 177.552 175.800 -0.964 0.000 1.090 151 F CA 1.369 58.933 58.000 -0.726 0.000 1.293 151 F CB -0.828 37.733 39.000 -0.731 0.000 1.013 151 F HN 0.134 nan 8.300 nan 0.000 0.486 152 G N -0.411 108.137 108.800 -0.420 0.000 2.446 152 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 152 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 152 G C 1.680 176.521 174.900 -0.099 0.000 1.168 152 G CA 0.795 45.738 45.100 -0.261 0.000 0.771 152 G HN 0.212 nan 8.290 nan 0.000 0.551 153 E N 0.491 120.667 120.200 -0.041 0.000 2.058 153 E HA -0.074 4.276 4.350 -0.001 0.000 0.194 153 E C 2.734 179.403 176.600 0.116 0.000 0.997 153 E CA 0.606 57.070 56.400 0.106 0.000 0.801 153 E CB -0.445 29.418 29.700 0.273 0.000 0.746 153 E HN 0.449 nan 8.360 nan 0.000 0.450 154 L N 0.026 121.288 121.223 0.065 0.000 2.083 154 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 154 L C 2.332 179.280 176.870 0.130 0.000 1.083 154 L CA 0.968 55.836 54.840 0.047 0.000 0.752 154 L CB -0.505 41.512 42.059 -0.071 0.000 0.899 154 L HN 0.140 nan 8.230 nan 0.000 0.433 155 Y N 0.419 120.669 120.300 -0.084 0.000 2.632 155 Y HA -0.106 4.444 4.550 -0.000 0.000 0.301 155 Y C 2.243 178.152 175.900 0.016 0.000 1.172 155 Y CA 0.152 58.180 58.100 -0.119 0.000 1.328 155 Y CB -0.857 37.273 38.460 -0.550 0.000 1.016 155 Y HN 0.183 nan 8.280 nan 0.000 0.529 156 K N -0.023 120.480 120.400 0.173 0.000 2.283 156 K HA -0.105 4.215 4.320 -0.001 0.000 0.202 156 K C 0.789 177.466 176.600 0.128 0.000 1.048 156 K CA 0.347 56.718 56.287 0.140 0.000 0.948 156 K CB 0.002 32.570 32.500 0.113 0.000 0.742 156 K HN 0.034 nan 8.250 nan 0.000 0.458 157 N N 1.197 119.978 118.700 0.135 0.000 2.408 157 N HA 0.046 4.785 4.740 -0.001 0.000 0.257 157 N C -2.227 173.357 175.510 0.124 0.000 1.064 157 N CA -1.821 51.295 53.050 0.109 0.000 0.952 157 N CB 1.396 39.941 38.487 0.096 0.000 1.093 157 N HN -0.155 nan 8.380 nan 0.000 0.490 158 P HA -0.011 nan 4.420 nan 0.000 0.230 158 P C 0.562 177.890 177.300 0.047 0.000 1.158 158 P CA 0.920 64.062 63.100 0.070 0.000 0.769 158 P CB 0.413 32.139 31.700 0.044 0.000 0.807 159 K N -0.697 119.734 120.400 0.052 0.000 2.444 159 K HA 0.127 4.447 4.320 -0.001 0.000 0.193 159 K C 0.237 176.872 176.600 0.059 0.000 1.024 159 K CA 0.123 56.434 56.287 0.040 0.000 1.077 159 K CB 0.128 32.646 32.500 0.030 0.000 0.833 159 K HN 0.090 nan 8.250 nan 0.000 0.517 160 V N 3.325 123.296 119.914 0.094 0.000 2.387 160 V HA 0.060 4.179 4.120 -0.001 0.000 0.260 160 V C 1.619 177.783 176.094 0.116 0.000 1.054 160 V CA 0.042 62.421 62.300 0.132 0.000 0.967 160 V CB 0.365 32.317 31.823 0.215 0.000 1.036 160 V HN 0.147 nan 8.190 nan 0.000 0.481 161 L N 4.204 125.493 121.223 0.110 0.000 2.156 161 L HA 0.313 4.652 4.340 -0.001 0.000 0.208 161 L C 1.277 178.215 176.870 0.114 0.000 1.095 161 L CA 1.181 56.073 54.840 0.086 0.000 0.770 161 L CB -0.346 41.817 42.059 0.173 0.000 0.914 161 L HN 0.837 nan 8.230 nan 0.000 0.439 162 G N -1.059 107.889 108.800 0.246 0.000 2.368 162 G HA2 0.250 4.209 3.960 -0.001 0.000 0.269 162 G HA3 0.250 4.209 3.960 -0.001 0.000 0.269 162 G C -1.982 173.205 174.900 0.478 0.000 1.291 162 G CA -0.023 45.262 45.100 0.308 0.000 0.903 162 G HN -0.223 nan 8.290 nan 0.000 0.483 163 V N 0.207 120.399 119.914 0.463 0.000 2.876 163 V HA 0.787 4.907 4.120 -0.001 0.000 0.312 163 V C -0.517 175.847 176.094 0.451 0.000 1.085 163 V CA -0.852 61.701 62.300 0.423 0.000 0.945 163 V CB 1.827 33.827 31.823 0.296 0.000 1.017 163 V HN 0.860 nan 8.190 nan 0.000 0.428 164 K N 5.599 126.193 120.400 0.324 0.000 2.250 164 K HA 0.282 4.602 4.320 -0.001 0.000 0.280 164 K C -1.113 175.569 176.600 0.137 0.000 1.098 164 K CA -0.434 55.947 56.287 0.157 0.000 0.916 164 K CB 0.293 32.706 32.500 -0.144 0.000 1.209 164 K HN 0.606 nan 8.250 nan 0.000 0.461 165 F N 4.085 124.014 119.950 -0.036 0.000 2.471 165 F HA 0.028 4.555 4.527 -0.000 0.000 0.365 165 F C 1.285 176.950 175.800 -0.225 0.000 1.095 165 F CA 0.521 58.475 58.000 -0.077 0.000 1.174 165 F CB 0.998 39.936 39.000 -0.104 0.000 1.105 165 F HN 0.637 nan 8.300 nan 0.000 0.535 166 T N 1.765 116.220 114.554 -0.165 0.000 2.969 166 T HA 0.463 4.813 4.350 -0.001 0.000 0.250 166 T C 0.658 175.493 174.700 0.225 0.000 1.021 166 T CA 0.291 62.385 62.100 -0.010 0.000 1.003 166 T CB -0.075 68.807 68.868 0.023 0.000 1.040 166 T HN 0.518 nan 8.240 nan 0.000 0.492 167 A N 1.093 123.941 122.820 0.045 0.000 2.331 167 A HA 0.681 5.001 4.320 -0.001 0.000 0.283 167 A C 0.931 178.682 177.584 0.278 0.000 1.142 167 A CA -0.254 51.858 52.037 0.125 0.000 0.812 167 A CB 0.178 19.173 19.000 -0.008 0.000 1.074 167 A HN 0.504 nan 8.150 nan 0.000 0.497 168 G N 1.548 110.453 108.800 0.176 0.000 3.101 168 G HA2 0.390 4.349 3.960 -0.001 0.000 0.272 168 G HA3 0.390 4.349 3.960 -0.001 0.000 0.272 168 G C -0.433 174.589 174.900 0.204 0.000 0.801 168 G CA 0.061 45.199 45.100 0.063 0.000 1.978 168 G HN 0.656 nan 8.290 nan 0.000 0.591 169 D N 1.691 122.207 120.400 0.193 0.000 2.408 169 D HA 0.250 4.890 4.640 -0.001 0.000 0.261 169 D C 0.454 176.865 176.300 0.185 0.000 1.190 169 D CA -0.932 53.227 54.000 0.264 0.000 0.910 169 D CB 0.462 41.416 40.800 0.256 0.000 1.097 169 D HN 0.104 nan 8.370 nan 0.000 0.522 170 F N 1.797 121.841 119.950 0.157 0.000 2.558 170 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 170 F C 1.648 177.533 175.800 0.142 0.000 1.119 170 F CA 0.214 58.269 58.000 0.091 0.000 1.451 170 F CB -0.220 38.800 39.000 0.032 0.000 1.091 170 F HN 0.434 nan 8.300 nan 0.000 0.563 171 Y N 0.473 120.879 120.300 0.177 0.000 2.184 171 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 171 Y C 2.185 178.137 175.900 0.087 0.000 1.129 171 Y CA 1.112 59.278 58.100 0.111 0.000 1.144 171 Y CB -0.794 37.725 38.460 0.098 0.000 0.995 171 Y HN 0.056 nan 8.280 nan 0.000 0.513 172 L N -0.053 121.211 121.223 0.068 0.000 2.083 172 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 172 L C 2.208 179.065 176.870 -0.023 0.000 1.083 172 L CA 1.563 56.406 54.840 0.006 0.000 0.752 172 L CB -1.257 40.937 42.059 0.224 0.000 0.899 172 L HN 0.374 nan 8.230 nan 0.000 0.433 173 L N -0.227 120.898 121.223 -0.163 0.000 2.017 173 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 173 L C 2.564 179.278 176.870 -0.260 0.000 1.073 173 L CA 2.020 56.530 54.840 -0.550 0.000 0.745 173 L CB -1.046 40.550 42.059 -0.772 0.000 0.894 173 L HN 0.489 nan 8.230 nan 0.000 0.432 174 E N -0.270 119.864 120.200 -0.109 0.000 2.058 174 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 174 E C 2.225 178.780 176.600 -0.075 0.000 0.997 174 E CA 1.164 57.538 56.400 -0.043 0.000 0.801 174 E CB -0.075 29.662 29.700 0.060 0.000 0.746 174 E HN 0.421 nan 8.360 nan 0.000 0.450 175 R N 0.432 120.856 120.500 -0.128 0.000 2.105 175 R HA -0.094 4.245 4.340 -0.001 0.000 0.239 175 R C 2.601 178.846 176.300 -0.091 0.000 1.135 175 R CA 0.670 56.683 56.100 -0.146 0.000 0.967 175 R CB -0.932 29.210 30.300 -0.263 0.000 0.861 175 R HN 0.333 nan 8.270 nan 0.000 0.442 176 L N 0.716 121.902 121.223 -0.062 0.000 2.056 176 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 176 L C 2.364 179.255 176.870 0.035 0.000 1.078 176 L CA 1.315 56.169 54.840 0.023 0.000 0.749 176 L CB -0.163 41.864 42.059 -0.053 0.000 0.901 176 L HN 0.032 nan 8.230 nan 0.000 0.433 177 K N 0.556 120.928 120.400 -0.046 0.000 2.097 177 K HA -0.226 4.093 4.320 -0.001 0.000 0.205 177 K C 1.979 178.557 176.600 -0.035 0.000 1.050 177 K CA 1.436 57.703 56.287 -0.033 0.000 0.938 177 K CB -0.046 32.412 32.500 -0.070 0.000 0.718 177 K HN 0.032 nan 8.250 nan 0.000 0.442 178 K N 0.295 120.658 120.400 -0.062 0.000 2.002 178 K HA -0.014 4.305 4.320 -0.001 0.000 0.209 178 K C 1.818 178.336 176.600 -0.135 0.000 1.048 178 K CA 1.872 58.114 56.287 -0.077 0.000 0.930 178 K CB -0.766 31.693 32.500 -0.068 0.000 0.714 178 K HN 0.076 nan 8.250 nan 0.000 0.438 179 A N -0.685 121.996 122.820 -0.231 0.000 1.930 179 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 179 A C 0.343 177.465 177.584 -0.771 0.000 1.175 179 A CA 1.128 52.849 52.037 -0.526 0.000 0.627 179 A CB -0.446 18.124 19.000 -0.717 0.000 0.815 179 A HN 0.422 nan 8.150 nan 0.000 0.443 180 Y N -0.713 119.624 120.300 0.062 0.000 2.658 180 Y HA 0.305 4.855 4.550 -0.001 0.000 0.362 180 Y C -1.867 174.092 175.900 0.098 0.000 1.017 180 Y CA -2.576 55.593 58.100 0.115 0.000 1.134 180 Y CB 0.657 39.197 38.460 0.133 0.000 1.144 180 Y HN 0.226 nan 8.280 nan 0.000 0.655 181 P HA -0.085 nan 4.420 nan 0.000 0.230 181 P C 0.245 177.571 177.300 0.044 0.000 1.158 181 P CA 1.257 64.388 63.100 0.052 0.000 0.769 181 P CB 0.573 32.279 31.700 0.009 0.000 0.807 182 N N -1.257 117.490 118.700 0.079 0.000 2.203 182 N HA 0.042 4.782 4.740 -0.001 0.000 0.207 182 N C -0.054 175.357 175.510 -0.164 0.000 1.130 182 N CA 0.058 53.083 53.050 -0.041 0.000 0.861 182 N CB -0.004 38.440 38.487 -0.072 0.000 1.005 182 N HN 0.354 nan 8.380 nan 0.000 0.507 183 H N -0.191 118.819 119.070 -0.100 0.000 2.502 183 H HA 0.453 5.008 4.556 -0.000 0.000 0.338 183 H C 0.172 175.384 175.328 -0.193 0.000 1.155 183 H CA -0.331 55.584 56.048 -0.221 0.000 1.237 183 H CB 1.488 30.973 29.762 -0.462 0.000 1.534 183 H HN -0.135 nan 8.280 nan 0.000 0.523 184 L N 2.560 123.700 121.223 -0.138 0.000 2.360 184 L HA 0.465 4.805 4.340 -0.001 0.000 0.271 184 L C -0.366 176.294 176.870 -0.350 0.000 1.057 184 L CA -0.451 54.164 54.840 -0.374 0.000 0.803 184 L CB 0.960 42.580 42.059 -0.733 0.000 1.207 184 L HN 0.393 nan 8.230 nan 0.000 0.445 185 I N 0.543 120.827 120.570 -0.478 0.000 2.533 185 I HA 0.315 4.485 4.170 -0.001 0.000 0.290 185 I C -1.107 174.792 176.117 -0.363 0.000 1.056 185 I CA -0.392 60.760 61.300 -0.246 0.000 1.057 185 I CB 2.097 40.005 38.000 -0.154 0.000 1.240 185 I HN 0.420 nan 8.210 nan 0.000 0.423 186 W N 4.866 126.141 121.300 -0.041 0.000 2.417 186 W HA 0.618 5.277 4.660 -0.001 0.000 0.315 186 W C 0.022 176.458 176.519 -0.140 0.000 1.045 186 W CA -0.880 56.410 57.345 -0.092 0.000 1.221 186 W CB 1.970 31.334 29.460 -0.160 0.000 1.309 186 W HN 0.448 nan 8.180 nan 0.000 0.453 187 A N 1.499 124.331 122.820 0.019 0.000 2.425 187 A HA 0.519 4.839 4.320 -0.001 0.000 0.249 187 A C 1.049 178.428 177.584 -0.340 0.000 1.084 187 A CA 0.445 52.328 52.037 -0.258 0.000 0.781 187 A CB 0.500 19.460 19.000 -0.066 0.000 1.019 187 A HN 0.843 nan 8.150 nan 0.000 0.490 188 G N 0.712 109.077 108.800 -0.725 0.000 3.044 188 G HA2 0.363 4.323 3.960 -0.001 0.000 0.223 188 G HA3 0.363 4.323 3.960 -0.001 0.000 0.223 188 G C -0.061 174.660 174.900 -0.299 0.000 1.123 188 G CA -0.101 44.734 45.100 -0.442 0.000 0.765 188 G HN 0.668 nan 8.290 nan 0.000 0.546 189 F N 1.310 121.310 119.950 0.084 0.000 2.303 189 F HA 0.516 5.042 4.527 -0.001 0.000 0.368 189 F C 0.281 176.150 175.800 0.116 0.000 1.105 189 F CA -2.699 55.353 58.000 0.087 0.000 1.153 189 F CB 0.676 39.765 39.000 0.147 0.000 1.362 189 F HN -0.213 nan 8.300 nan 0.000 0.511 190 D N 1.519 122.044 120.400 0.208 0.000 2.158 190 D HA -0.227 4.413 4.640 -0.001 0.000 0.197 190 D C 1.948 178.404 176.300 0.261 0.000 0.995 190 D CA 1.838 55.980 54.000 0.237 0.000 0.846 190 D CB -0.115 40.727 40.800 0.069 0.000 0.941 190 D HN 0.720 nan 8.370 nan 0.000 0.456 191 E N 0.044 120.367 120.200 0.206 0.000 2.511 191 E HA -0.081 4.269 4.350 -0.001 0.000 0.196 191 E C 1.055 177.746 176.600 0.152 0.000 1.066 191 E CA 0.341 56.830 56.400 0.147 0.000 0.871 191 E CB -0.138 29.617 29.700 0.092 0.000 0.863 191 E HN 0.352 nan 8.360 nan 0.000 0.520 192 M N 0.463 120.215 119.600 0.254 0.000 2.705 192 M HA 0.294 4.774 4.480 -0.001 0.000 0.387 192 M C 1.440 177.975 176.300 0.391 0.000 1.204 192 M CA -0.244 55.190 55.300 0.224 0.000 0.905 192 M CB 0.538 33.187 32.600 0.080 0.000 1.394 192 M HN 0.009 nan 8.290 nan 0.000 0.515 193 M N 0.935 120.747 119.600 0.353 0.000 2.065 193 M HA -0.213 4.267 4.480 -0.001 0.000 0.259 193 M C 1.937 178.399 176.300 0.270 0.000 1.069 193 M CA 2.035 57.544 55.300 0.349 0.000 1.110 193 M CB 0.021 32.799 32.600 0.295 0.000 1.328 193 M HN 0.537 nan 8.290 nan 0.000 0.405 194 L N 0.723 122.044 121.223 0.163 0.000 1.956 194 L HA -0.168 4.172 4.340 -0.001 0.000 0.216 194 L C -0.720 176.200 176.870 0.085 0.000 1.073 194 L CA 1.922 56.813 54.840 0.085 0.000 0.762 194 L CB -1.745 40.320 42.059 0.009 0.000 0.889 194 L HN 0.209 nan 8.230 nan 0.000 0.433 195 P HA -0.201 nan 4.420 nan 0.000 0.216 195 P C 1.285 178.743 177.300 0.263 0.000 1.150 195 P CA 2.202 65.323 63.100 0.034 0.000 0.837 195 P CB -0.174 31.362 31.700 -0.273 0.000 0.786 196 A N 0.623 123.716 122.820 0.455 0.000 1.898 196 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 196 A C 2.509 180.228 177.584 0.225 0.000 1.181 196 A CA 2.157 54.452 52.037 0.430 0.000 0.620 196 A CB -1.551 17.750 19.000 0.501 0.000 0.819 196 A HN 0.229 nan 8.150 nan 0.000 0.442 197 A N 0.263 123.204 122.820 0.201 0.000 2.019 197 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 197 A C 2.436 180.026 177.584 0.011 0.000 1.164 197 A CA 2.123 54.215 52.037 0.092 0.000 0.644 197 A CB -0.848 18.180 19.000 0.047 0.000 0.805 197 A HN 1.010 nan 8.150 nan 0.000 0.449 198 S N -0.478 115.244 115.700 0.037 0.000 2.453 198 S HA 0.040 4.510 4.470 -0.001 0.000 0.231 198 S C 1.422 176.032 174.600 0.017 0.000 1.005 198 S CA 1.111 59.316 58.200 0.009 0.000 0.949 198 S CB -0.424 62.781 63.200 0.008 0.000 0.774 198 S HN 0.431 nan 8.310 nan 0.000 0.510 199 L N 0.960 122.212 121.223 0.048 0.000 2.628 199 L HA 0.381 4.720 4.340 -0.001 0.000 0.229 199 L C 1.503 178.366 176.870 -0.012 0.000 1.137 199 L CA 0.281 55.138 54.840 0.028 0.000 0.909 199 L CB -0.119 41.971 42.059 0.052 0.000 1.137 199 L HN 0.595 nan 8.230 nan 0.000 0.470 200 G N 0.733 109.522 108.800 -0.019 0.000 2.140 200 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.211 200 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.211 200 G C 0.262 175.139 174.900 -0.038 0.000 1.013 200 G CA 0.052 45.127 45.100 -0.041 0.000 0.705 200 G HN 0.191 nan 8.290 nan 0.000 0.508 201 V N -2.468 117.447 119.914 0.002 0.000 3.096 201 V HA 0.471 4.590 4.120 -0.001 0.000 0.306 201 V C 1.080 177.203 176.094 0.048 0.000 1.088 201 V CA 0.604 62.898 62.300 -0.010 0.000 1.129 201 V CB 1.147 32.987 31.823 0.028 0.000 1.014 201 V HN 0.140 nan 8.190 nan 0.000 0.486 202 D N 2.008 122.339 120.400 -0.115 0.000 2.354 202 D HA 0.339 4.979 4.640 -0.001 0.000 0.209 202 D C 0.739 177.005 176.300 -0.057 0.000 1.015 202 D CA 1.398 55.329 54.000 -0.115 0.000 0.867 202 D CB 1.112 41.662 40.800 -0.416 0.000 0.933 202 D HN 0.982 nan 8.370 nan 0.000 0.520 203 G N -0.087 108.611 108.800 -0.171 0.000 2.348 203 G HA2 0.535 4.495 3.960 -0.001 0.000 0.296 203 G HA3 0.535 4.495 3.960 -0.001 0.000 0.296 203 G C -1.892 172.965 174.900 -0.071 0.000 1.258 203 G CA -0.018 44.904 45.100 -0.298 0.000 0.868 203 G HN 0.232 nan 8.290 nan 0.000 0.488 204 A N -0.926 121.985 122.820 0.152 0.000 2.594 204 A HA 0.754 5.074 4.320 -0.001 0.000 0.296 204 A C -1.613 176.196 177.584 0.375 0.000 1.061 204 A CA -0.430 51.747 52.037 0.234 0.000 0.689 204 A CB 1.170 20.305 19.000 0.225 0.000 1.280 204 A HN 1.039 nan 8.150 nan 0.000 0.406 205 I N 1.611 122.277 120.570 0.161 0.000 2.439 205 I HA 0.630 4.800 4.170 -0.001 0.000 0.285 205 I C 0.443 176.407 176.117 -0.255 0.000 1.021 205 I CA -0.160 61.106 61.300 -0.056 0.000 1.091 205 I CB 2.222 39.926 38.000 -0.493 0.000 1.242 205 I HN 0.874 nan 8.210 nan 0.000 0.439 206 G N 2.309 110.813 108.800 -0.493 0.000 2.696 206 G HA2 0.385 4.345 3.960 -0.001 0.000 0.295 206 G HA3 0.385 4.345 3.960 -0.001 0.000 0.295 206 G C 0.316 174.785 174.900 -0.719 0.000 1.398 206 G CA -0.181 44.342 45.100 -0.961 0.000 0.920 206 G HN 0.560 nan 8.290 nan 0.000 0.492 207 S N -0.532 114.888 115.700 -0.467 0.000 2.395 207 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 207 S C 2.293 176.753 174.600 -0.232 0.000 1.027 207 S CA 2.015 60.057 58.200 -0.262 0.000 0.965 207 S CB -0.567 62.500 63.200 -0.222 0.000 0.812 207 S HN 1.157 nan 8.310 nan 0.000 0.482 208 T N -0.874 113.505 114.554 -0.290 0.000 3.072 208 T HA 0.082 4.432 4.350 -0.001 0.000 0.266 208 T C 1.224 176.003 174.700 0.131 0.000 1.127 208 T CA 0.353 62.407 62.100 -0.075 0.000 1.107 208 T CB -0.789 68.066 68.868 -0.023 0.000 0.910 208 T HN 0.277 nan 8.240 nan 0.000 0.513 209 F N 2.562 122.527 119.950 0.024 0.000 2.451 209 F HA 0.166 4.693 4.527 -0.000 0.000 0.299 209 F C 2.161 177.989 175.800 0.048 0.000 1.101 209 F CA -0.685 57.332 58.000 0.028 0.000 1.436 209 F CB -1.313 37.698 39.000 0.018 0.000 1.074 209 F HN 0.307 nan 8.300 nan 0.000 0.553 210 N N 0.528 119.353 118.700 0.207 0.000 2.364 210 N HA -0.099 4.641 4.740 -0.001 0.000 0.183 210 N C 1.794 177.447 175.510 0.237 0.000 1.022 210 N CA 1.861 55.025 53.050 0.189 0.000 0.883 210 N CB 0.222 38.783 38.487 0.124 0.000 0.965 210 N HN 0.405 nan 8.380 nan 0.000 0.438 211 V N -3.899 116.133 119.914 0.196 0.000 3.480 211 V HA 0.316 4.435 4.120 -0.001 0.000 0.263 211 V C 0.697 176.897 176.094 0.177 0.000 1.442 211 V CA 0.090 62.514 62.300 0.207 0.000 1.053 211 V CB 0.199 32.096 31.823 0.123 0.000 0.846 211 V HN -0.053 nan 8.190 nan 0.000 0.440 212 N N 1.355 120.159 118.700 0.173 0.000 2.401 212 N HA 0.341 5.081 4.740 -0.001 0.000 0.264 212 N C 1.493 177.079 175.510 0.125 0.000 1.238 212 N CA 0.687 53.825 53.050 0.147 0.000 0.889 212 N CB 0.668 39.241 38.487 0.143 0.000 1.196 212 N HN 0.426 nan 8.380 nan 0.000 0.511 213 G N -0.769 108.089 108.800 0.097 0.000 2.443 213 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.219 213 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.219 213 G C 1.360 176.217 174.900 -0.071 0.000 1.131 213 G CA 0.794 45.886 45.100 -0.013 0.000 0.775 213 G HN 0.231 nan 8.290 nan 0.000 0.547 214 V N 0.667 120.568 119.914 -0.022 0.000 2.261 214 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 214 V C 2.908 178.991 176.094 -0.019 0.000 1.047 214 V CA 2.027 64.313 62.300 -0.023 0.000 1.015 214 V CB -0.480 31.344 31.823 0.000 0.000 0.642 214 V HN 0.308 nan 8.190 nan 0.000 0.446 215 R N -0.051 120.453 120.500 0.007 0.000 2.096 215 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 215 R C 2.419 178.710 176.300 -0.015 0.000 1.127 215 R CA 1.334 57.444 56.100 0.016 0.000 0.968 215 R CB -0.577 29.752 30.300 0.048 0.000 0.861 215 R HN 0.546 nan 8.270 nan 0.000 0.440 216 A N 1.405 124.179 122.820 -0.077 0.000 1.902 216 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 216 A C 2.145 179.620 177.584 -0.182 0.000 1.181 216 A CA 1.488 53.398 52.037 -0.212 0.000 0.623 216 A CB -0.511 18.069 19.000 -0.700 0.000 0.818 216 A HN 0.262 nan 8.150 nan 0.000 0.443 217 R N -0.356 120.040 120.500 -0.173 0.000 2.083 217 R HA -0.215 4.124 4.340 -0.001 0.000 0.237 217 R C 2.331 178.653 176.300 0.035 0.000 1.137 217 R CA 1.963 58.024 56.100 -0.065 0.000 0.951 217 R CB -0.401 29.855 30.300 -0.074 0.000 0.851 217 R HN 0.696 nan 8.270 nan 0.000 0.434 218 Q N 0.259 120.064 119.800 0.009 0.000 2.045 218 Q HA -0.207 4.132 4.340 -0.001 0.000 0.206 218 Q C 2.256 178.277 176.000 0.035 0.000 0.991 218 Q CA 2.245 58.061 55.803 0.022 0.000 0.851 218 Q CB -0.252 28.494 28.738 0.014 0.000 0.911 218 Q HN 0.439 nan 8.270 nan 0.000 0.418 219 I N -0.190 120.407 120.570 0.046 0.000 2.163 219 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 219 I C 2.173 178.343 176.117 0.088 0.000 1.085 219 I CA 1.146 62.479 61.300 0.055 0.000 1.347 219 I CB -0.272 37.771 38.000 0.071 0.000 1.044 219 I HN 0.165 nan 8.210 nan 0.000 0.408 220 F N 1.808 121.737 119.950 -0.035 0.000 2.084 220 F HA -0.199 4.328 4.527 -0.001 0.000 0.296 220 F C 2.496 178.281 175.800 -0.025 0.000 1.111 220 F CA 1.763 59.747 58.000 -0.025 0.000 1.224 220 F CB -0.291 38.683 39.000 -0.044 0.000 0.991 220 F HN 0.025 nan 8.300 nan 0.000 0.471 221 E N 0.382 120.589 120.200 0.011 0.000 2.077 221 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 221 E C 2.355 178.887 176.600 -0.113 0.000 0.989 221 E CA 1.611 57.961 56.400 -0.083 0.000 0.800 221 E CB -0.429 29.285 29.700 0.022 0.000 0.746 221 E HN 0.450 nan 8.360 nan 0.000 0.452 222 L N 0.747 121.932 121.223 -0.063 0.000 2.056 222 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 222 L C 2.595 179.413 176.870 -0.087 0.000 1.078 222 L CA 1.230 56.034 54.840 -0.060 0.000 0.749 222 L CB -0.545 41.495 42.059 -0.031 0.000 0.901 222 L HN 0.149 nan 8.230 nan 0.000 0.433 223 T N -0.902 113.589 114.554 -0.105 0.000 2.777 223 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 223 T C 1.925 176.527 174.700 -0.163 0.000 1.040 223 T CA 0.849 62.882 62.100 -0.112 0.000 1.141 223 T CB -0.045 68.770 68.868 -0.088 0.000 0.868 223 T HN 0.098 nan 8.240 nan 0.000 0.444 224 K N 1.740 121.977 120.400 -0.272 0.000 2.147 224 K HA 0.136 4.456 4.320 -0.001 0.000 0.205 224 K C 2.270 178.770 176.600 -0.167 0.000 1.049 224 K CA 1.087 57.207 56.287 -0.278 0.000 0.936 224 K CB -0.688 31.548 32.500 -0.439 0.000 0.722 224 K HN 0.395 nan 8.250 nan 0.000 0.446 225 A N -0.271 122.468 122.820 -0.134 0.000 2.208 225 A HA 0.259 4.579 4.320 -0.001 0.000 0.209 225 A C 1.382 178.925 177.584 -0.068 0.000 1.161 225 A CA 1.138 53.122 52.037 -0.089 0.000 0.782 225 A CB -0.173 18.783 19.000 -0.073 0.000 0.816 225 A HN 0.362 nan 8.150 nan 0.000 0.477 226 G N -0.679 108.079 108.800 -0.071 0.000 2.157 226 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.239 226 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.239 226 G C 0.317 175.190 174.900 -0.044 0.000 0.982 226 G CA 0.357 45.425 45.100 -0.053 0.000 0.650 226 G HN 0.485 nan 8.290 nan 0.000 0.527 227 K N 0.832 121.204 120.400 -0.046 0.000 3.001 227 K HA 0.470 4.790 4.320 -0.001 0.000 0.257 227 K C 1.960 178.539 176.600 -0.035 0.000 1.290 227 K CA -0.521 55.745 56.287 -0.035 0.000 1.252 227 K CB -0.082 32.400 32.500 -0.031 0.000 1.656 227 K HN 0.351 nan 8.250 nan 0.000 0.351 228 L N 0.899 122.100 121.223 -0.037 0.000 2.043 228 L HA -0.287 4.053 4.340 -0.001 0.000 0.212 228 L C 2.638 179.487 176.870 -0.036 0.000 1.075 228 L CA 1.409 56.226 54.840 -0.039 0.000 0.752 228 L CB -0.426 41.611 42.059 -0.038 0.000 0.891 228 L HN 0.424 nan 8.230 nan 0.000 0.432 229 K N 0.963 121.349 120.400 -0.024 0.000 2.026 229 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 229 K C 1.761 178.353 176.600 -0.013 0.000 1.048 229 K CA 1.868 58.146 56.287 -0.015 0.000 0.929 229 K CB -0.042 32.455 32.500 -0.005 0.000 0.713 229 K HN 0.266 nan 8.250 nan 0.000 0.439 230 E N 0.747 120.940 120.200 -0.012 0.000 2.051 230 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 230 E C 2.029 178.621 176.600 -0.013 0.000 0.991 230 E CA 1.573 57.970 56.400 -0.006 0.000 0.799 230 E CB -0.430 29.267 29.700 -0.006 0.000 0.748 230 E HN 0.457 nan 8.360 nan 0.000 0.449 231 A N 0.841 123.645 122.820 -0.026 0.000 1.883 231 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 231 A C 2.205 179.754 177.584 -0.058 0.000 1.186 231 A CA 1.603 53.621 52.037 -0.031 0.000 0.624 231 A CB -0.787 18.192 19.000 -0.035 0.000 0.822 231 A HN 0.282 nan 8.150 nan 0.000 0.444 232 L N -0.399 120.768 121.223 -0.093 0.000 2.083 232 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 232 L C 2.145 178.868 176.870 -0.246 0.000 1.083 232 L CA 2.196 56.912 54.840 -0.208 0.000 0.752 232 L CB -0.530 41.410 42.059 -0.197 0.000 0.899 232 L HN 0.340 nan 8.230 nan 0.000 0.433 233 E N -0.029 120.136 120.200 -0.058 0.000 2.110 233 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 233 E C 2.286 178.927 176.600 0.068 0.000 0.988 233 E CA 1.732 58.170 56.400 0.064 0.000 0.804 233 E CB -0.273 29.474 29.700 0.078 0.000 0.745 233 E HN 0.620 nan 8.360 nan 0.000 0.458 234 I N 0.609 121.194 120.570 0.025 0.000 2.617 234 I HA -0.218 3.951 4.170 -0.001 0.000 0.256 234 I C 2.500 178.638 176.117 0.034 0.000 1.167 234 I CA 0.647 61.972 61.300 0.043 0.000 1.469 234 I CB -0.079 37.941 38.000 0.033 0.000 1.098 234 I HN 0.034 nan 8.210 nan 0.000 0.436 235 Q N 0.363 120.151 119.800 -0.020 0.000 2.172 235 Q HA -0.192 4.148 4.340 -0.001 0.000 0.200 235 Q C 2.156 178.171 176.000 0.023 0.000 0.964 235 Q CA 1.589 57.381 55.803 -0.019 0.000 0.855 235 Q CB -0.075 28.615 28.738 -0.080 0.000 0.918 235 Q HN 0.446 nan 8.270 nan 0.000 0.444 236 H N -0.979 118.107 119.070 0.027 0.000 2.321 236 H HA -0.054 4.502 4.556 -0.001 0.000 0.300 236 H C 2.001 177.342 175.328 0.023 0.000 1.087 236 H CA 1.706 57.767 56.048 0.023 0.000 1.319 236 H CB -0.314 29.466 29.762 0.031 0.000 1.379 236 H HN 0.145 nan 8.280 nan 0.000 0.501 237 V N 0.344 120.369 119.914 0.185 0.000 2.358 237 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 237 V C 2.444 178.536 176.094 -0.004 0.000 1.047 237 V CA 2.066 64.452 62.300 0.144 0.000 1.035 237 V CB -0.716 31.221 31.823 0.189 0.000 0.658 237 V HN 0.443 nan 8.190 nan 0.000 0.452 238 T N 0.467 115.031 114.554 0.017 0.000 2.720 238 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 238 T C 1.799 176.453 174.700 -0.076 0.000 1.037 238 T CA 1.778 63.861 62.100 -0.029 0.000 1.144 238 T CB -0.366 68.526 68.868 0.041 0.000 0.864 238 T HN 0.415 nan 8.240 nan 0.000 0.444 239 N N 1.095 119.784 118.700 -0.018 0.000 2.331 239 N HA -0.050 4.690 4.740 -0.001 0.000 0.180 239 N C 1.476 176.937 175.510 -0.081 0.000 1.019 239 N CA 0.718 53.758 53.050 -0.017 0.000 0.881 239 N CB -0.349 38.166 38.487 0.047 0.000 0.972 239 N HN 0.337 nan 8.380 nan 0.000 0.435 240 D N 0.292 120.616 120.400 -0.127 0.000 2.117 240 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 240 D C 1.970 177.983 176.300 -0.478 0.000 0.987 240 D CA 0.445 54.325 54.000 -0.198 0.000 0.829 240 D CB -0.282 40.472 40.800 -0.077 0.000 0.961 240 D HN 0.155 nan 8.370 nan 0.000 0.460 241 L N 0.649 121.398 121.223 -0.789 0.000 2.027 241 L HA -0.069 4.271 4.340 -0.001 0.000 0.206 241 L C 2.094 178.789 176.870 -0.291 0.000 1.074 241 L CA 1.394 55.768 54.840 -0.777 0.000 0.745 241 L CB -0.554 41.114 42.059 -0.651 0.000 0.898 241 L HN -0.012 nan 8.230 nan 0.000 0.433 242 I N -0.210 120.245 120.570 -0.192 0.000 2.163 242 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 242 I C 2.598 178.673 176.117 -0.069 0.000 1.085 242 I CA 1.818 63.065 61.300 -0.090 0.000 1.347 242 I CB -0.451 37.525 38.000 -0.040 0.000 1.044 242 I HN 0.492 nan 8.210 nan 0.000 0.408 243 E N 1.112 121.272 120.200 -0.067 0.000 2.085 243 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 243 E C 2.252 178.838 176.600 -0.023 0.000 0.994 243 E CA 1.552 57.932 56.400 -0.032 0.000 0.801 243 E CB -0.258 29.429 29.700 -0.021 0.000 0.743 243 E HN 0.528 nan 8.360 nan 0.000 0.453 244 G N 0.959 109.738 108.800 -0.035 0.000 2.408 244 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 244 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 244 G C 1.590 176.492 174.900 0.003 0.000 1.150 244 G CA 0.740 45.844 45.100 0.007 0.000 0.776 244 G HN 0.260 nan 8.290 nan 0.000 0.542 245 I N 0.176 120.733 120.570 -0.022 0.000 2.252 245 I HA -0.080 4.089 4.170 -0.001 0.000 0.245 245 I C 2.647 178.751 176.117 -0.020 0.000 1.102 245 I CA 0.587 61.875 61.300 -0.020 0.000 1.385 245 I CB -0.081 37.895 38.000 -0.041 0.000 1.064 245 I HN 0.128 nan 8.210 nan 0.000 0.414 246 L N 0.202 121.411 121.223 -0.023 0.000 2.056 246 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 246 L C 2.775 179.648 176.870 0.005 0.000 1.078 246 L CA 1.236 56.067 54.840 -0.015 0.000 0.749 246 L CB -0.630 41.422 42.059 -0.012 0.000 0.901 246 L HN 0.217 nan 8.230 nan 0.000 0.433 247 A N -0.370 122.456 122.820 0.009 0.000 1.930 247 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 247 A C 2.099 179.698 177.584 0.024 0.000 1.175 247 A CA 1.755 53.804 52.037 0.019 0.000 0.627 247 A CB -0.672 18.341 19.000 0.021 0.000 0.815 247 A HN 0.500 nan 8.150 nan 0.000 0.443 248 N N -0.443 118.271 118.700 0.025 0.000 2.409 248 N HA 0.111 4.850 4.740 -0.001 0.000 0.179 248 N C 0.370 175.901 175.510 0.036 0.000 1.032 248 N CA 0.900 53.968 53.050 0.030 0.000 0.898 248 N CB 0.174 38.680 38.487 0.032 0.000 0.971 248 N HN 0.527 nan 8.380 nan 0.000 0.441 249 G N 1.369 110.189 108.800 0.034 0.000 3.071 249 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.620 249 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.620 249 G C 0.199 175.122 174.900 0.039 0.000 1.204 249 G CA -0.245 44.888 45.100 0.055 0.000 1.200 249 G HN 0.164 nan 8.290 nan 0.000 0.530 250 L N 2.984 124.204 121.223 -0.005 0.000 1.963 250 L HA -0.094 4.245 4.340 -0.001 0.000 0.220 250 L C 2.626 179.407 176.870 -0.148 0.000 1.076 250 L CA 2.834 57.589 54.840 -0.141 0.000 0.772 250 L CB -0.954 40.921 42.059 -0.308 0.000 0.892 250 L HN 0.713 nan 8.230 nan 0.000 0.435 251 Y N -0.766 119.554 120.300 0.034 0.000 2.145 251 Y HA -0.217 4.333 4.550 -0.001 0.000 0.286 251 Y C 2.447 178.372 175.900 0.043 0.000 1.145 251 Y CA 1.745 59.872 58.100 0.045 0.000 1.148 251 Y CB -0.632 37.864 38.460 0.060 0.000 0.981 251 Y HN 0.159 nan 8.280 nan 0.000 0.507 252 L N -0.989 120.352 121.223 0.197 0.000 2.093 252 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 252 L C 2.284 179.193 176.870 0.064 0.000 1.085 252 L CA 1.522 56.431 54.840 0.115 0.000 0.755 252 L CB -0.814 41.303 42.059 0.095 0.000 0.904 252 L HN 0.253 nan 8.230 nan 0.000 0.435 253 T N 0.201 114.784 114.554 0.049 0.000 2.737 253 T HA -0.130 4.220 4.350 -0.001 0.000 0.265 253 T C 1.924 176.635 174.700 0.018 0.000 1.038 253 T CA 1.326 63.442 62.100 0.027 0.000 1.144 253 T CB -0.191 68.688 68.868 0.017 0.000 0.866 253 T HN 0.180 nan 8.240 nan 0.000 0.434 254 I N 0.975 121.551 120.570 0.009 0.000 2.163 254 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 254 I C 2.532 178.657 176.117 0.013 0.000 1.085 254 I CA 1.429 62.733 61.300 0.007 0.000 1.347 254 I CB -0.371 37.624 38.000 -0.008 0.000 1.044 254 I HN 0.224 nan 8.210 nan 0.000 0.408 255 K N 0.410 120.829 120.400 0.033 0.000 2.097 255 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 255 K C 2.003 178.595 176.600 -0.013 0.000 1.049 255 K CA 1.116 57.412 56.287 0.015 0.000 0.933 255 K CB -0.162 32.362 32.500 0.040 0.000 0.717 255 K HN 0.283 nan 8.250 nan 0.000 0.442 256 E N 1.062 121.259 120.200 -0.005 0.000 2.150 256 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 256 E C 2.100 178.690 176.600 -0.016 0.000 0.985 256 E CA 0.783 57.173 56.400 -0.016 0.000 0.814 256 E CB -0.118 29.579 29.700 -0.005 0.000 0.752 256 E HN 0.326 nan 8.360 nan 0.000 0.466 257 L N 0.269 121.488 121.223 -0.007 0.000 2.093 257 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 257 L C 2.508 179.350 176.870 -0.046 0.000 1.085 257 L CA 0.662 55.500 54.840 -0.004 0.000 0.755 257 L CB -0.335 41.736 42.059 0.020 0.000 0.904 257 L HN 0.106 nan 8.230 nan 0.000 0.435 258 L N -0.359 120.818 121.223 -0.077 0.000 2.056 258 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 258 L C 2.553 179.345 176.870 -0.131 0.000 1.078 258 L CA 1.343 56.085 54.840 -0.163 0.000 0.749 258 L CB -0.417 41.555 42.059 -0.145 0.000 0.901 258 L HN 0.205 nan 8.230 nan 0.000 0.433 259 K N 0.195 120.547 120.400 -0.080 0.000 2.209 259 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 259 K C 1.885 178.455 176.600 -0.050 0.000 1.048 259 K CA 1.013 57.261 56.287 -0.065 0.000 0.940 259 K CB -0.176 32.289 32.500 -0.059 0.000 0.729 259 K HN 0.299 nan 8.250 nan 0.000 0.451 260 L N 1.101 122.300 121.223 -0.041 0.000 2.551 260 L HA -0.064 4.275 4.340 -0.001 0.000 0.228 260 L C 1.266 178.123 176.870 -0.021 0.000 1.153 260 L CA 0.535 55.362 54.840 -0.022 0.000 0.851 260 L CB -0.043 42.013 42.059 -0.006 0.000 0.959 260 L HN 0.106 nan 8.230 nan 0.000 0.451 261 E N 0.050 120.221 120.200 -0.050 0.000 2.465 261 E HA 0.157 4.507 4.350 -0.001 0.000 0.195 261 E C 1.346 177.924 176.600 -0.037 0.000 1.028 261 E CA 0.549 56.925 56.400 -0.040 0.000 0.899 261 E CB 0.726 30.373 29.700 -0.089 0.000 1.032 261 E HN 0.352 nan 8.360 nan 0.000 0.468 262 G N 0.983 109.759 108.800 -0.040 0.000 2.136 262 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.242 262 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.242 262 G C 0.259 175.137 174.900 -0.036 0.000 0.989 262 G CA 0.348 45.432 45.100 -0.026 0.000 0.682 262 G HN 0.164 nan 8.290 nan 0.000 0.522 263 V N 0.874 120.745 119.914 -0.072 0.000 2.394 263 V HA 0.412 4.531 4.120 -0.001 0.000 0.282 263 V C 0.447 176.507 176.094 -0.057 0.000 1.031 263 V CA -0.432 61.826 62.300 -0.070 0.000 0.881 263 V CB 1.790 33.533 31.823 -0.133 0.000 0.982 263 V HN 0.304 nan 8.190 nan 0.000 0.451 264 D N 4.423 124.801 120.400 -0.037 0.000 2.597 264 D HA 0.197 4.837 4.640 -0.001 0.000 0.228 264 D C 1.173 177.451 176.300 -0.038 0.000 1.120 264 D CA 0.278 54.257 54.000 -0.035 0.000 1.083 264 D CB 0.734 41.524 40.800 -0.017 0.000 1.116 264 D HN 0.649 nan 8.370 nan 0.000 0.487 265 A N 2.322 125.113 122.820 -0.048 0.000 2.216 265 A HA 0.352 4.672 4.320 -0.001 0.000 0.214 265 A C 1.580 179.154 177.584 -0.016 0.000 1.160 265 A CA 0.814 52.829 52.037 -0.036 0.000 0.725 265 A CB -0.692 18.288 19.000 -0.033 0.000 0.784 265 A HN 0.758 nan 8.150 nan 0.000 0.472 266 G N -1.575 107.204 108.800 -0.036 0.000 2.575 266 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.267 266 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.267 266 G C -0.130 174.745 174.900 -0.042 0.000 1.264 266 G CA 0.392 45.483 45.100 -0.015 0.000 0.935 266 G HN 0.538 nan 8.290 nan 0.000 0.568 267 Y N -0.753 119.619 120.300 0.120 0.000 2.519 267 Y HA 0.581 5.131 4.550 -0.001 0.000 0.324 267 Y C 1.422 177.439 175.900 0.195 0.000 1.214 267 Y CA -0.521 57.655 58.100 0.126 0.000 1.260 267 Y CB 1.047 39.568 38.460 0.101 0.000 1.311 267 Y HN 0.730 nan 8.280 nan 0.000 0.505 268 C N 1.409 120.884 119.300 0.293 0.000 2.500 268 C HA 0.488 4.948 4.460 -0.001 0.000 0.367 268 C C 0.372 175.359 174.990 -0.005 0.000 1.283 268 C CA -0.595 58.524 59.018 0.169 0.000 2.456 268 C CB 0.488 28.276 27.740 0.080 0.000 2.457 268 C HN 0.712 nan 8.230 nan 0.000 0.632 269 R N 1.553 121.877 120.500 -0.293 0.000 2.297 269 R HA 0.243 4.582 4.340 -0.001 0.000 0.308 269 R C -0.326 175.799 176.300 -0.292 0.000 1.029 269 R CA 0.255 56.038 56.100 -0.528 0.000 0.929 269 R CB 0.212 29.854 30.300 -1.098 0.000 1.046 269 R HN 0.721 nan 8.270 nan 0.000 0.461 270 E N 6.315 126.387 120.200 -0.213 0.000 2.351 270 E HA 0.063 4.412 4.350 -0.001 0.000 0.266 270 E C -1.692 174.829 176.600 -0.133 0.000 1.031 270 E CA -1.425 54.890 56.400 -0.141 0.000 0.911 270 E CB 0.969 30.607 29.700 -0.103 0.000 0.986 270 E HN 0.562 nan 8.360 nan 0.000 0.446 271 P HA 0.052 nan 4.420 nan 0.000 0.264 271 P C 0.224 177.483 177.300 -0.069 0.000 1.259 271 P CA 0.324 63.382 63.100 -0.070 0.000 0.841 271 P CB 0.477 32.149 31.700 -0.046 0.000 1.232 272 M N -0.059 119.480 119.600 -0.101 0.000 2.245 272 M HA 0.079 4.559 4.480 -0.001 0.000 0.330 272 M C 0.338 176.613 176.300 -0.042 0.000 1.098 272 M CA 0.725 55.974 55.300 -0.085 0.000 1.172 272 M CB 0.030 32.542 32.600 -0.147 0.000 1.467 272 M HN -0.231 nan 8.290 nan 0.000 0.454 273 T N 1.706 116.257 114.554 -0.005 0.000 2.793 273 T HA 0.021 4.371 4.350 -0.001 0.000 0.289 273 T C 1.327 176.054 174.700 0.045 0.000 0.956 273 T CA 0.010 62.123 62.100 0.021 0.000 1.177 273 T CB 0.344 69.234 68.868 0.038 0.000 0.897 273 T HN 0.871 nan 8.240 nan 0.000 0.533 274 S N 3.742 119.474 115.700 0.054 0.000 2.387 274 S HA -0.002 4.468 4.470 -0.001 0.000 0.226 274 S C 0.565 175.308 174.600 0.239 0.000 1.026 274 S CA 0.382 58.655 58.200 0.121 0.000 0.972 274 S CB -0.039 63.197 63.200 0.061 0.000 0.814 274 S HN 0.680 nan 8.310 nan 0.000 0.477 275 K N 1.390 121.913 120.400 0.205 0.000 2.221 275 K HA 0.742 5.062 4.320 -0.001 0.000 0.258 275 K C -0.749 175.907 176.600 0.093 0.000 0.944 275 K CA -0.562 55.842 56.287 0.196 0.000 0.823 275 K CB 1.827 34.464 32.500 0.227 0.000 1.113 275 K HN 0.253 nan 8.250 nan 0.000 0.431 276 A N 1.897 124.745 122.820 0.047 0.000 2.407 276 A HA 0.257 4.576 4.320 -0.001 0.000 0.248 276 A C 0.531 178.135 177.584 0.034 0.000 1.082 276 A CA -0.344 51.714 52.037 0.036 0.000 0.785 276 A CB 0.058 19.067 19.000 0.015 0.000 1.020 276 A HN 0.813 nan 8.150 nan 0.000 0.489 277 T N -1.009 113.565 114.554 0.034 0.000 2.788 277 T HA 0.479 4.828 4.350 -0.001 0.000 0.287 277 T C 1.361 176.075 174.700 0.023 0.000 1.007 277 T CA 0.010 62.128 62.100 0.030 0.000 1.005 277 T CB 0.954 69.840 68.868 0.029 0.000 1.012 277 T HN 1.238 nan 8.240 nan 0.000 0.530 278 A N 0.514 123.346 122.820 0.021 0.000 1.933 278 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 278 A C 2.203 179.797 177.584 0.017 0.000 1.175 278 A CA 1.786 53.833 52.037 0.016 0.000 0.628 278 A CB -1.107 17.903 19.000 0.016 0.000 0.814 278 A HN 0.937 nan 8.150 nan 0.000 0.444 279 E N -0.188 120.023 120.200 0.019 0.000 2.077 279 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 279 E C 2.218 178.832 176.600 0.023 0.000 0.989 279 E CA 1.553 57.966 56.400 0.021 0.000 0.800 279 E CB -0.237 29.476 29.700 0.021 0.000 0.746 279 E HN 0.753 nan 8.360 nan 0.000 0.452 280 Q N -0.227 119.588 119.800 0.025 0.000 2.167 280 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 280 Q C 2.173 178.186 176.000 0.023 0.000 0.970 280 Q CA 1.030 56.849 55.803 0.027 0.000 0.855 280 Q CB 0.127 28.883 28.738 0.031 0.000 0.911 280 Q HN 0.156 nan 8.270 nan 0.000 0.438 281 V N 0.700 120.623 119.914 0.016 0.000 2.358 281 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 281 V C 2.212 178.314 176.094 0.014 0.000 1.047 281 V CA 1.801 64.107 62.300 0.010 0.000 1.035 281 V CB -0.863 30.961 31.823 0.002 0.000 0.658 281 V HN 0.392 nan 8.190 nan 0.000 0.452 282 A N 0.048 122.878 122.820 0.016 0.000 1.902 282 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 282 A C 2.301 179.900 177.584 0.024 0.000 1.181 282 A CA 2.250 54.298 52.037 0.017 0.000 0.623 282 A CB -0.464 18.546 19.000 0.016 0.000 0.818 282 A HN 0.550 nan 8.150 nan 0.000 0.443 283 K N -0.262 120.155 120.400 0.029 0.000 2.097 283 K HA 0.020 4.340 4.320 -0.001 0.000 0.205 283 K C 2.026 178.655 176.600 0.048 0.000 1.050 283 K CA 1.206 57.517 56.287 0.040 0.000 0.938 283 K CB -0.326 32.198 32.500 0.041 0.000 0.718 283 K HN 0.328 nan 8.250 nan 0.000 0.442 284 A N 1.463 124.307 122.820 0.040 0.000 1.898 284 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 284 A C 2.049 179.659 177.584 0.044 0.000 1.181 284 A CA 1.761 53.824 52.037 0.042 0.000 0.620 284 A CB -0.512 18.504 19.000 0.026 0.000 0.819 284 A HN 0.409 nan 8.150 nan 0.000 0.442 285 K N -0.425 119.994 120.400 0.030 0.000 2.097 285 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 285 K C 1.174 177.791 176.600 0.028 0.000 1.049 285 K CA 1.761 58.062 56.287 0.024 0.000 0.933 285 K CB -0.186 32.322 32.500 0.014 0.000 0.717 285 K HN 0.387 nan 8.250 nan 0.000 0.442 286 D N 0.859 121.279 120.400 0.033 0.000 2.117 286 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 286 D C 2.013 178.344 176.300 0.052 0.000 0.982 286 D CA 0.916 54.932 54.000 0.027 0.000 0.828 286 D CB -0.148 40.669 40.800 0.029 0.000 0.967 286 D HN 0.231 nan 8.370 nan 0.000 0.464 287 L N 0.738 122.030 121.223 0.116 0.000 2.046 287 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 287 L C 2.517 179.512 176.870 0.208 0.000 1.077 287 L CA 1.033 56.018 54.840 0.242 0.000 0.747 287 L CB -0.371 41.813 42.059 0.208 0.000 0.896 287 L HN -0.016 nan 8.230 nan 0.000 0.432 288 K N 0.728 121.196 120.400 0.113 0.000 2.009 288 K HA -0.214 4.106 4.320 -0.001 0.000 0.210 288 K C 2.099 178.729 176.600 0.049 0.000 1.049 288 K CA 1.741 58.080 56.287 0.086 0.000 0.929 288 K CB -0.174 32.357 32.500 0.051 0.000 0.714 288 K HN 0.263 nan 8.250 nan 0.000 0.440 289 A N 1.498 124.324 122.820 0.010 0.000 1.883 289 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 289 A C 2.107 179.632 177.584 -0.098 0.000 1.186 289 A CA 2.279 54.297 52.037 -0.032 0.000 0.624 289 A CB -0.468 18.509 19.000 -0.038 0.000 0.822 289 A HN 0.353 nan 8.150 nan 0.000 0.444 290 K N -1.523 118.756 120.400 -0.200 0.000 2.167 290 K HA 0.061 4.381 4.320 -0.001 0.000 0.203 290 K C 0.913 177.148 176.600 -0.608 0.000 1.052 290 K CA 1.442 57.433 56.287 -0.494 0.000 0.956 290 K CB -0.329 31.703 32.500 -0.780 0.000 0.735 290 K HN 0.424 nan 8.250 nan 0.000 0.451 291 F N -1.171 118.796 119.950 0.028 0.000 2.740 291 F HA 0.338 4.865 4.527 -0.000 0.000 0.304 291 F C 0.670 176.493 175.800 0.037 0.000 1.098 291 F CA -0.140 57.881 58.000 0.034 0.000 1.258 291 F CB 0.584 39.607 39.000 0.039 0.000 1.061 291 F HN -0.208 nan 8.300 nan 0.000 0.598 292 L N -0.559 120.771 121.223 0.177 0.000 3.255 292 L HA 0.360 4.700 4.340 -0.001 0.000 0.293 292 L C -0.121 176.798 176.870 0.082 0.000 1.302 292 L CA 0.062 54.982 54.840 0.133 0.000 0.977 292 L CB 0.219 42.362 42.059 0.140 0.000 1.390 292 L HN -0.102 nan 8.230 nan 0.000 0.588 293 S N 0.000 115.733 115.700 0.054 0.000 2.498 293 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 293 S CA 0.000 58.220 58.200 0.033 0.000 1.107 293 S CB 0.000 63.208 63.200 0.013 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517