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 3q08_1_T DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.650 176.600 0.084 0.000 0.988 8 K CA 0.000 56.319 56.287 0.053 0.000 0.838 8 K CB 0.000 32.522 32.500 0.036 0.000 1.064 9 I N 3.748 124.359 120.570 0.069 0.000 2.466 9 I HA 0.204 4.373 4.170 -0.001 0.000 0.279 9 I C -0.512 175.626 176.117 0.034 0.000 1.033 9 I CA -0.476 60.870 61.300 0.076 0.000 1.123 9 I CB 1.518 39.542 38.000 0.039 0.000 1.237 9 I HN 0.429 nan 8.210 nan 0.000 0.460 10 E N 5.638 125.866 120.200 0.047 0.000 2.249 10 E HA 0.224 4.573 4.350 -0.001 0.000 0.280 10 E C 0.721 177.325 176.600 0.007 0.000 1.016 10 E CA -0.460 55.954 56.400 0.023 0.000 0.830 10 E CB 2.159 31.878 29.700 0.030 0.000 1.081 10 E HN 0.512 nan 8.360 nan 0.000 0.395 11 R N 2.943 123.436 120.500 -0.010 0.000 2.080 11 R HA -0.152 4.187 4.340 -0.001 0.000 0.236 11 R C 1.971 178.264 176.300 -0.012 0.000 1.137 11 R CA 2.073 58.158 56.100 -0.024 0.000 0.943 11 R CB -0.639 29.645 30.300 -0.027 0.000 0.846 11 R HN 0.701 nan 8.270 nan 0.000 0.431 12 G N -0.746 108.054 108.800 0.001 0.000 2.442 12 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.219 12 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.219 12 G C 1.250 176.160 174.900 0.016 0.000 1.141 12 G CA 1.302 46.407 45.100 0.008 0.000 0.763 12 G HN 0.420 nan 8.290 nan 0.000 0.554 13 T N 0.760 115.331 114.554 0.028 0.000 2.770 13 T HA 0.000 4.349 4.350 -0.001 0.000 0.258 13 T C 2.288 177.025 174.700 0.062 0.000 1.039 13 T CA 0.785 62.915 62.100 0.049 0.000 1.143 13 T CB -0.150 68.759 68.868 0.068 0.000 0.866 13 T HN 0.214 nan 8.240 nan 0.000 0.428 14 I N 0.803 121.404 120.570 0.052 0.000 2.423 14 I HA -0.082 4.087 4.170 -0.001 0.000 0.254 14 I C 1.526 177.630 176.117 -0.023 0.000 1.151 14 I CA 1.254 62.561 61.300 0.011 0.000 1.421 14 I CB -0.020 37.900 38.000 -0.133 0.000 1.079 14 I HN 0.206 nan 8.210 nan 0.000 0.431 15 L N -0.487 120.722 121.223 -0.024 0.000 2.599 15 L HA -0.022 4.318 4.340 -0.001 0.000 0.230 15 L C 1.807 178.658 176.870 -0.031 0.000 1.141 15 L CA 0.432 55.249 54.840 -0.038 0.000 0.877 15 L CB -0.302 41.732 42.059 -0.041 0.000 1.009 15 L HN 0.142 nan 8.230 nan 0.000 0.447 16 T N -1.594 112.958 114.554 -0.003 0.000 2.971 16 T HA 0.140 4.489 4.350 -0.001 0.000 0.252 16 T C 0.688 175.395 174.700 0.011 0.000 1.022 16 T CA 0.139 62.242 62.100 0.005 0.000 0.980 16 T CB 0.380 69.258 68.868 0.017 0.000 1.044 16 T HN 0.225 nan 8.240 nan 0.000 0.501 17 Q N 1.734 121.551 119.800 0.029 0.000 2.248 17 Q HA 0.403 4.742 4.340 -0.001 0.000 0.263 17 Q C -2.535 173.482 176.000 0.028 0.000 1.007 17 Q CA -2.393 53.437 55.803 0.045 0.000 0.877 17 Q CB 1.701 30.499 28.738 0.101 0.000 1.315 17 Q HN 0.152 nan 8.270 nan 0.000 0.454 18 P HA 0.039 nan 4.420 nan 0.000 0.274 18 P C 0.132 177.434 177.300 0.004 0.000 1.256 18 P CA 0.195 63.289 63.100 -0.009 0.000 0.795 18 P CB 0.361 32.048 31.700 -0.022 0.000 1.038 19 G N -0.859 107.909 108.800 -0.054 0.000 2.225 19 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.267 19 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.267 19 G C -0.159 174.698 174.900 -0.073 0.000 1.024 19 G CA 0.004 45.044 45.100 -0.101 0.000 0.784 19 G HN 0.489 nan 8.290 nan 0.000 0.507 20 V N 0.685 120.567 119.914 -0.053 0.000 2.370 20 V HA 0.587 4.707 4.120 -0.001 0.000 0.279 20 V C 0.450 176.547 176.094 0.005 0.000 1.029 20 V CA -0.851 61.461 62.300 0.020 0.000 0.870 20 V CB 0.943 32.780 31.823 0.023 0.000 0.984 20 V HN 0.229 nan 8.190 nan 0.000 0.451 21 F N 2.724 122.739 119.950 0.107 0.000 2.443 21 F HA 0.581 5.108 4.527 -0.001 0.000 0.353 21 F C 1.098 176.938 175.800 0.067 0.000 1.101 21 F CA 0.146 58.214 58.000 0.114 0.000 1.226 21 F CB 1.077 40.113 39.000 0.059 0.000 1.140 21 F HN 0.538 nan 8.300 nan 0.000 0.557 22 G N 2.219 111.136 108.800 0.195 0.000 2.417 22 G HA2 0.561 4.521 3.960 -0.001 0.000 0.320 22 G HA3 0.561 4.521 3.960 -0.001 0.000 0.320 22 G C -1.698 173.110 174.900 -0.153 0.000 1.204 22 G CA -0.566 44.388 45.100 -0.243 0.000 0.923 22 G HN 0.483 nan 8.290 nan 0.000 0.466 23 V N 3.143 122.920 119.914 -0.229 0.000 2.350 23 V HA 0.377 4.496 4.120 -0.001 0.000 0.285 23 V C -0.903 175.099 176.094 -0.154 0.000 1.014 23 V CA -0.634 61.621 62.300 -0.075 0.000 0.831 23 V CB 0.722 32.544 31.823 -0.002 0.000 1.000 23 V HN 0.611 nan 8.190 nan 0.000 0.433 24 F N 2.840 122.807 119.950 0.027 0.000 2.391 24 F HA 0.570 5.096 4.527 -0.001 0.000 0.359 24 F C 0.761 176.641 175.800 0.132 0.000 1.122 24 F CA -0.307 57.764 58.000 0.118 0.000 1.120 24 F CB 1.599 40.610 39.000 0.018 0.000 1.142 24 F HN 0.341 nan 8.300 nan 0.000 0.483 25 T N 4.142 118.933 114.554 0.396 0.000 2.890 25 T HA 0.505 4.855 4.350 -0.001 0.000 0.295 25 T C -0.387 174.527 174.700 0.356 0.000 0.993 25 T CA -0.693 61.575 62.100 0.279 0.000 0.979 25 T CB 1.194 70.257 68.868 0.324 0.000 0.967 25 T HN 0.249 nan 8.240 nan 0.000 0.441 26 M N 3.476 123.145 119.600 0.116 0.000 2.180 26 M HA 0.583 5.062 4.480 -0.001 0.000 0.350 26 M C -1.085 175.144 176.300 -0.118 0.000 1.125 26 M CA -0.361 55.009 55.300 0.118 0.000 1.031 26 M CB 0.538 33.166 32.600 0.046 0.000 1.623 26 M HN 0.510 nan 8.290 nan 0.000 0.451 27 F N 2.047 121.857 119.950 -0.233 0.000 2.495 27 F HA 0.559 5.086 4.527 -0.001 0.000 0.327 27 F C 0.118 175.699 175.800 -0.365 0.000 1.103 27 F CA -0.748 57.029 58.000 -0.371 0.000 0.949 27 F CB 1.582 40.037 39.000 -0.908 0.000 1.142 27 F HN 0.330 nan 8.300 nan 0.000 0.457 28 K N 4.954 125.418 120.400 0.108 0.000 2.394 28 K HA 0.482 4.801 4.320 -0.001 0.000 0.260 28 K C -0.912 175.776 176.600 0.148 0.000 0.967 28 K CA -0.556 55.781 56.287 0.082 0.000 0.855 28 K CB 1.007 33.532 32.500 0.042 0.000 1.101 28 K HN 0.673 nan 8.250 nan 0.000 0.433 29 L N 4.012 125.295 121.223 0.101 0.000 2.514 29 L HA 0.083 4.422 4.340 -0.001 0.000 0.280 29 L C 0.996 177.956 176.870 0.149 0.000 1.223 29 L CA 0.371 55.263 54.840 0.088 0.000 0.864 29 L CB 0.181 42.240 42.059 -0.001 0.000 1.118 29 L HN 0.538 nan 8.230 nan 0.000 0.494 30 R N 3.227 123.831 120.500 0.174 0.000 2.528 30 R HA 0.183 4.523 4.340 -0.001 0.000 0.271 30 R C -1.399 175.022 176.300 0.203 0.000 1.056 30 R CA -1.567 54.640 56.100 0.179 0.000 1.117 30 R CB 0.656 31.051 30.300 0.159 0.000 1.085 30 R HN 0.357 nan 8.270 nan 0.000 0.530 31 P HA -0.210 nan 4.420 nan 0.000 0.215 31 P C 0.176 177.571 177.300 0.158 0.000 1.163 31 P CA 1.475 64.660 63.100 0.142 0.000 0.894 31 P CB 0.010 31.770 31.700 0.100 0.000 0.791 32 D N -1.632 118.856 120.400 0.146 0.000 2.494 32 D HA -0.124 4.515 4.640 -0.001 0.000 0.249 32 D C 1.200 177.610 176.300 0.183 0.000 1.223 32 D CA -0.201 53.873 54.000 0.123 0.000 0.865 32 D CB -1.383 39.468 40.800 0.086 0.000 0.974 32 D HN 0.441 nan 8.370 nan 0.000 0.491 33 W N 1.218 122.546 121.300 0.046 0.000 2.812 33 W HA 0.042 4.701 4.660 -0.001 0.000 0.263 33 W C 0.323 176.862 176.519 0.033 0.000 1.284 33 W CA -0.163 57.208 57.345 0.043 0.000 1.430 33 W CB 0.038 29.538 29.460 0.067 0.000 1.088 33 W HN -0.114 nan 8.180 nan 0.000 0.623 34 N N 1.431 120.103 118.700 -0.048 0.000 2.381 34 N HA -0.124 4.615 4.740 -0.001 0.000 0.182 34 N C 1.325 176.727 175.510 -0.181 0.000 1.025 34 N CA 1.278 54.230 53.050 -0.163 0.000 0.888 34 N CB -0.333 38.146 38.487 -0.013 0.000 0.965 34 N HN 0.316 nan 8.380 nan 0.000 0.438 35 K N 0.189 120.522 120.400 -0.111 0.000 2.379 35 K HA 0.159 4.478 4.320 -0.001 0.000 0.194 35 K C 0.072 176.604 176.600 -0.115 0.000 1.031 35 K CA -0.085 56.149 56.287 -0.088 0.000 1.037 35 K CB 0.682 33.164 32.500 -0.029 0.000 0.824 35 K HN -0.098 nan 8.250 nan 0.000 0.516 36 V N 4.043 123.857 119.914 -0.167 0.000 2.599 36 V HA -0.000 4.119 4.120 -0.001 0.000 0.300 36 V C -2.165 173.790 176.094 -0.231 0.000 1.034 36 V CA -1.326 60.867 62.300 -0.179 0.000 1.115 36 V CB 0.334 32.038 31.823 -0.197 0.000 0.934 36 V HN 0.124 nan 8.190 nan 0.000 0.485 37 P HA -0.097 nan 4.420 nan 0.000 0.261 37 P C -0.278 176.918 177.300 -0.174 0.000 1.158 37 P CA 0.402 63.422 63.100 -0.134 0.000 0.758 37 P CB 0.220 31.867 31.700 -0.088 0.000 0.763 38 V N 3.696 123.519 119.914 -0.152 0.000 2.364 38 V HA 0.359 4.478 4.120 -0.001 0.000 0.252 38 V C 0.863 176.899 176.094 -0.097 0.000 1.075 38 V CA 1.648 63.861 62.300 -0.144 0.000 1.033 38 V CB -0.894 30.858 31.823 -0.119 0.000 1.116 38 V HN 0.868 nan 8.190 nan 0.000 0.488 39 A N 4.423 127.188 122.820 -0.093 0.000 3.564 39 A HA -0.100 4.219 4.320 -0.001 0.000 0.196 39 A C 1.546 179.101 177.584 -0.049 0.000 1.294 39 A CA 0.557 52.560 52.037 -0.057 0.000 1.188 39 A CB -1.173 17.799 19.000 -0.046 0.000 0.809 39 A HN 0.634 nan 8.150 nan 0.000 0.393 40 E N 0.287 120.449 120.200 -0.062 0.000 2.110 40 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 40 E C 2.068 178.641 176.600 -0.044 0.000 0.988 40 E CA 1.382 57.754 56.400 -0.046 0.000 0.804 40 E CB -0.070 29.596 29.700 -0.057 0.000 0.745 40 E HN 0.604 nan 8.360 nan 0.000 0.458 41 R N 0.019 120.434 120.500 -0.142 0.000 2.092 41 R HA -0.042 4.297 4.340 -0.001 0.000 0.231 41 R C 2.238 178.553 176.300 0.025 0.000 1.119 41 R CA 0.937 56.917 56.100 -0.199 0.000 0.970 41 R CB 0.115 30.094 30.300 -0.536 0.000 0.864 41 R HN -0.054 nan 8.270 nan 0.000 0.440 42 K N -0.564 119.827 120.400 -0.015 0.000 2.155 42 K HA -0.012 4.307 4.320 -0.001 0.000 0.203 42 K C 1.837 178.455 176.600 0.030 0.000 1.052 42 K CA 1.306 57.602 56.287 0.015 0.000 0.948 42 K CB -0.155 32.337 32.500 -0.012 0.000 0.728 42 K HN 0.273 nan 8.250 nan 0.000 0.448 43 G N 0.464 109.279 108.800 0.025 0.000 2.920 43 G HA2 0.023 3.982 3.960 -0.001 0.000 0.208 43 G HA3 0.023 3.982 3.960 -0.001 0.000 0.208 43 G C 1.470 176.395 174.900 0.043 0.000 1.159 43 G CA 0.611 45.726 45.100 0.025 0.000 0.784 43 G HN 0.273 nan 8.290 nan 0.000 0.535 44 A N 1.126 123.994 122.820 0.081 0.000 1.969 44 A HA 0.302 4.621 4.320 -0.001 0.000 0.218 44 A C 2.751 180.364 177.584 0.049 0.000 1.169 44 A CA 1.894 53.984 52.037 0.088 0.000 0.635 44 A CB -0.548 18.567 19.000 0.192 0.000 0.810 44 A HN 0.597 nan 8.150 nan 0.000 0.445 45 A N -0.063 122.782 122.820 0.041 0.000 1.865 45 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 45 A C 1.984 179.579 177.584 0.018 0.000 1.191 45 A CA 2.245 54.290 52.037 0.013 0.000 0.623 45 A CB -0.575 18.426 19.000 0.003 0.000 0.826 45 A HN 0.492 nan 8.150 nan 0.000 0.444 46 E N 0.050 120.262 120.200 0.020 0.000 2.058 46 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 46 E C 1.971 178.590 176.600 0.031 0.000 0.997 46 E CA 1.808 58.221 56.400 0.021 0.000 0.801 46 E CB -0.357 29.352 29.700 0.015 0.000 0.746 46 E HN 0.682 nan 8.360 nan 0.000 0.450 47 E N -0.591 119.628 120.200 0.032 0.000 2.085 47 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 47 E C 2.055 178.689 176.600 0.056 0.000 0.994 47 E CA 1.423 57.843 56.400 0.032 0.000 0.801 47 E CB 0.047 29.758 29.700 0.017 0.000 0.743 47 E HN 0.176 nan 8.360 nan 0.000 0.453 48 V N 1.410 121.371 119.914 0.079 0.000 2.261 48 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 48 V C 2.490 178.665 176.094 0.134 0.000 1.047 48 V CA 1.814 64.201 62.300 0.145 0.000 1.015 48 V CB -0.473 31.457 31.823 0.179 0.000 0.642 48 V HN 0.246 nan 8.190 nan 0.000 0.446 49 K N -0.310 120.140 120.400 0.084 0.000 2.286 49 K HA -0.227 4.092 4.320 -0.001 0.000 0.203 49 K C 2.100 178.743 176.600 0.071 0.000 1.045 49 K CA 1.427 57.753 56.287 0.065 0.000 0.935 49 K CB -0.017 32.503 32.500 0.033 0.000 0.737 49 K HN 0.425 nan 8.250 nan 0.000 0.460 50 K N -0.104 120.340 120.400 0.073 0.000 2.202 50 K HA -0.026 4.293 4.320 -0.001 0.000 0.201 50 K C 1.979 178.639 176.600 0.101 0.000 1.051 50 K CA 0.137 56.463 56.287 0.066 0.000 0.977 50 K CB -0.019 32.506 32.500 0.042 0.000 0.792 50 K HN 0.024 nan 8.250 nan 0.000 0.469 51 L N 1.847 123.149 121.223 0.132 0.000 2.127 51 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 51 L C 1.848 178.958 176.870 0.401 0.000 1.089 51 L CA 1.459 56.426 54.840 0.211 0.000 0.757 51 L CB -0.132 42.004 42.059 0.128 0.000 0.899 51 L HN 0.102 nan 8.230 nan 0.000 0.434 52 I N -1.181 119.585 120.570 0.327 0.000 2.235 52 I HA -0.213 3.957 4.170 -0.001 0.000 0.241 52 I C 2.310 178.522 176.117 0.158 0.000 1.085 52 I CA 0.982 62.448 61.300 0.277 0.000 1.378 52 I CB -0.428 37.663 38.000 0.151 0.000 1.076 52 I HN 0.180 nan 8.210 nan 0.000 0.415 53 E N 1.084 121.344 120.200 0.099 0.000 2.147 53 E HA -0.310 4.039 4.350 -0.001 0.000 0.199 53 E C 2.131 178.753 176.600 0.036 0.000 1.005 53 E CA 1.329 57.760 56.400 0.051 0.000 0.810 53 E CB -0.118 29.601 29.700 0.032 0.000 0.736 53 E HN 0.311 nan 8.360 nan 0.000 0.460 54 K N 0.454 120.878 120.400 0.040 0.000 2.063 54 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 54 K C 0.568 177.068 176.600 -0.167 0.000 1.048 54 K CA 1.425 57.666 56.287 -0.077 0.000 0.928 54 K CB -0.074 32.358 32.500 -0.113 0.000 0.713 54 K HN 0.250 nan 8.250 nan 0.000 0.442 55 H N 0.196 119.306 119.070 0.067 0.000 2.591 55 H HA 0.174 4.729 4.556 -0.001 0.000 0.302 55 H C 0.672 175.985 175.328 -0.025 0.000 1.163 55 H CA -0.240 55.830 56.048 0.037 0.000 1.049 55 H CB 0.662 30.475 29.762 0.086 0.000 1.543 55 H HN 0.152 nan 8.280 nan 0.000 0.523 56 K N 0.351 120.780 120.400 0.049 0.000 2.015 56 K HA -0.166 4.154 4.320 -0.001 0.000 0.216 56 K C 0.651 177.260 176.600 0.014 0.000 1.052 56 K CA 1.763 58.058 56.287 0.014 0.000 0.937 56 K CB 0.121 32.626 32.500 0.007 0.000 0.719 56 K HN 0.416 nan 8.250 nan 0.000 0.446 57 D N -0.387 120.031 120.400 0.029 0.000 2.340 57 D HA 0.040 4.679 4.640 -0.001 0.000 0.217 57 D C 0.760 177.099 176.300 0.065 0.000 1.081 57 D CA 0.267 54.293 54.000 0.042 0.000 0.842 57 D CB 0.235 41.057 40.800 0.036 0.000 0.934 57 D HN 0.234 nan 8.370 nan 0.000 0.511 58 N N 0.115 118.859 118.700 0.072 0.000 2.606 58 N HA 0.022 4.761 4.740 -0.001 0.000 0.208 58 N C 0.891 176.399 175.510 -0.003 0.000 1.046 58 N CA 0.445 53.546 53.050 0.085 0.000 0.891 58 N CB 1.515 40.117 38.487 0.193 0.000 1.344 58 N HN 0.095 nan 8.380 nan 0.000 0.437 59 V N -1.122 118.747 119.914 -0.074 0.000 3.160 59 V HA 0.691 4.810 4.120 -0.001 0.000 0.310 59 V C -1.190 174.757 176.094 -0.246 0.000 1.181 59 V CA -1.148 61.022 62.300 -0.218 0.000 1.047 59 V CB 2.483 34.075 31.823 -0.385 0.000 1.068 59 V HN -0.040 nan 8.190 nan 0.000 0.441 60 L N 1.983 123.033 121.223 -0.289 0.000 2.349 60 L HA 0.833 5.172 4.340 -0.001 0.000 0.278 60 L C -0.784 175.901 176.870 -0.308 0.000 0.996 60 L CA -0.195 54.495 54.840 -0.250 0.000 0.825 60 L CB 1.668 43.611 42.059 -0.192 0.000 1.243 60 L HN 0.688 nan 8.230 nan 0.000 0.412 61 V N 3.717 123.453 119.914 -0.297 0.000 2.483 61 V HA 0.625 4.744 4.120 -0.001 0.000 0.295 61 V C -0.794 175.208 176.094 -0.154 0.000 1.035 61 V CA -0.605 61.532 62.300 -0.272 0.000 0.896 61 V CB 1.690 33.318 31.823 -0.326 0.000 0.986 61 V HN 0.697 nan 8.190 nan 0.000 0.447 62 D N 3.098 123.429 120.400 -0.116 0.000 2.780 62 D HA 0.588 5.227 4.640 -0.001 0.000 0.242 62 D C -1.306 174.703 176.300 -0.486 0.000 1.135 62 D CA -0.359 53.466 54.000 -0.292 0.000 0.859 62 D CB 2.849 43.533 40.800 -0.193 0.000 1.530 62 D HN 0.274 nan 8.370 nan 0.000 0.493 63 L N 2.546 123.286 121.223 -0.806 0.000 2.362 63 L HA 0.492 4.831 4.340 -0.001 0.000 0.275 63 L C -1.698 174.526 176.870 -1.077 0.000 0.998 63 L CA -0.694 53.614 54.840 -0.887 0.000 0.820 63 L CB 1.153 42.812 42.059 -0.666 0.000 1.270 63 L HN 0.285 nan 8.230 nan 0.000 0.415 64 Y N 4.404 124.360 120.300 -0.573 0.000 2.425 64 Y HA 0.592 5.141 4.550 -0.001 0.000 0.344 64 Y C -0.532 175.223 175.900 -0.242 0.000 0.969 64 Y CA -1.067 56.757 58.100 -0.460 0.000 1.052 64 Y CB 1.872 39.864 38.460 -0.779 0.000 1.215 64 Y HN 0.462 nan 8.280 nan 0.000 0.451 65 L N 3.214 124.516 121.223 0.131 0.000 2.264 65 L HA 0.496 4.835 4.340 -0.001 0.000 0.289 65 L C 0.611 177.613 176.870 0.222 0.000 1.044 65 L CA 0.275 55.217 54.840 0.171 0.000 0.807 65 L CB 0.831 42.986 42.059 0.160 0.000 1.192 65 L HN 0.856 nan 8.230 nan 0.000 0.425 66 T N 0.800 115.491 114.554 0.229 0.000 3.091 66 T HA 0.249 4.599 4.350 -0.001 0.000 0.277 66 T C 0.730 175.514 174.700 0.140 0.000 0.996 66 T CA -0.400 61.826 62.100 0.209 0.000 0.897 66 T CB -0.240 68.786 68.868 0.262 0.000 1.109 66 T HN 0.557 nan 8.240 nan 0.000 0.534 67 R N 1.102 121.683 120.500 0.134 0.000 2.537 67 R HA 0.449 4.788 4.340 -0.001 0.000 0.280 67 R C 1.491 177.838 176.300 0.079 0.000 1.058 67 R CA 1.422 57.582 56.100 0.100 0.000 1.057 67 R CB -0.362 30.005 30.300 0.112 0.000 0.973 67 R HN 0.404 nan 8.270 nan 0.000 0.438 68 G N 3.279 112.111 108.800 0.054 0.000 2.184 68 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.264 68 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.264 68 G C 0.346 175.268 174.900 0.036 0.000 0.975 68 G CA 0.456 45.581 45.100 0.042 0.000 0.642 68 G HN 0.578 nan 8.290 nan 0.000 0.536 69 L N -0.791 120.457 121.223 0.041 0.000 2.966 69 L HA 0.398 4.737 4.340 -0.001 0.000 0.262 69 L C 0.111 176.983 176.870 0.004 0.000 1.165 69 L CA 0.116 54.972 54.840 0.026 0.000 0.978 69 L CB 0.434 42.521 42.059 0.047 0.000 1.337 69 L HN 0.082 nan 8.230 nan 0.000 0.563 70 E N -0.917 119.283 120.200 0.001 0.000 2.343 70 E HA 0.242 4.591 4.350 -0.001 0.000 0.278 70 E C 0.064 176.630 176.600 -0.056 0.000 0.910 70 E CA -0.131 56.252 56.400 -0.029 0.000 0.757 70 E CB 2.143 31.832 29.700 -0.019 0.000 1.218 70 E HN -0.196 nan 8.360 nan 0.000 0.435 71 T N 0.712 115.215 114.554 -0.085 0.000 2.821 71 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 71 T C 0.710 175.279 174.700 -0.219 0.000 1.046 71 T CA 1.176 63.202 62.100 -0.123 0.000 1.139 71 T CB -0.040 68.756 68.868 -0.119 0.000 0.871 71 T HN 0.352 nan 8.240 nan 0.000 0.454 72 N N 1.363 119.915 118.700 -0.246 0.000 2.480 72 N HA 0.299 5.039 4.740 -0.001 0.000 0.281 72 N C -1.057 174.285 175.510 -0.279 0.000 1.381 72 N CA -0.327 52.458 53.050 -0.441 0.000 0.903 72 N CB 0.804 39.013 38.487 -0.463 0.000 1.274 72 N HN 0.246 nan 8.380 nan 0.000 0.505 73 S N -1.372 114.232 115.700 -0.158 0.000 2.586 73 S HA 0.173 4.642 4.470 -0.001 0.000 0.296 73 S C -0.779 173.824 174.600 0.006 0.000 1.120 73 S CA -0.865 57.300 58.200 -0.058 0.000 0.927 73 S CB 1.256 64.469 63.200 0.022 0.000 1.114 73 S HN -0.070 nan 8.310 nan 0.000 0.453 74 D N 1.388 121.786 120.400 -0.003 0.000 2.301 74 D HA 0.272 4.911 4.640 -0.001 0.000 0.206 74 D C 0.443 176.902 176.300 0.265 0.000 0.979 74 D CA 1.267 55.342 54.000 0.124 0.000 0.874 74 D CB 0.144 41.048 40.800 0.174 0.000 0.968 74 D HN 0.659 nan 8.370 nan 0.000 0.510 75 F N -0.220 119.814 119.950 0.141 0.000 2.719 75 F HA 0.530 5.057 4.527 -0.001 0.000 0.309 75 F C -1.780 174.170 175.800 0.250 0.000 1.138 75 F CA -1.849 56.199 58.000 0.079 0.000 0.943 75 F CB 0.717 39.641 39.000 -0.126 0.000 1.304 75 F HN -0.210 nan 8.300 nan 0.000 0.445 76 F N -0.008 120.078 119.950 0.227 0.000 2.631 76 F HA 0.862 5.388 4.527 -0.001 0.000 0.308 76 F C -2.210 173.716 175.800 0.210 0.000 1.097 76 F CA -1.786 56.360 58.000 0.244 0.000 0.952 76 F CB 1.422 40.564 39.000 0.237 0.000 1.307 76 F HN 0.474 nan 8.300 nan 0.000 0.450 77 F N 1.601 121.820 119.950 0.447 0.000 2.432 77 F HA 0.638 5.164 4.527 -0.001 0.000 0.329 77 F C 0.171 176.121 175.800 0.249 0.000 1.076 77 F CA -0.692 57.427 58.000 0.198 0.000 1.018 77 F CB 1.779 40.838 39.000 0.099 0.000 1.201 77 F HN 0.613 nan 8.300 nan 0.000 0.489 78 R N 3.578 124.245 120.500 0.279 0.000 2.360 78 R HA 0.497 4.837 4.340 -0.001 0.000 0.318 78 R C -1.708 174.474 176.300 -0.197 0.000 0.950 78 R CA -0.546 55.440 56.100 -0.191 0.000 0.837 78 R CB 0.532 30.697 30.300 -0.225 0.000 1.165 78 R HN 0.493 nan 8.270 nan 0.000 0.458 79 I N 3.785 124.183 120.570 -0.288 0.000 2.321 79 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 79 I C -0.559 175.399 176.117 -0.266 0.000 0.998 79 I CA -0.921 60.216 61.300 -0.272 0.000 1.227 79 I CB 1.111 38.984 38.000 -0.212 0.000 1.368 79 I HN 0.592 nan 8.210 nan 0.000 0.466 80 N N 4.755 123.317 118.700 -0.231 0.000 2.408 80 N HA 0.759 5.499 4.740 -0.001 0.000 0.280 80 N C -0.548 174.842 175.510 -0.200 0.000 1.002 80 N CA -0.347 52.606 53.050 -0.162 0.000 0.907 80 N CB 2.210 40.613 38.487 -0.139 0.000 1.161 80 N HN 0.815 nan 8.380 nan 0.000 0.488 81 A N 1.001 123.742 122.820 -0.131 0.000 2.587 81 A HA 0.453 4.772 4.320 -0.001 0.000 0.293 81 A C -0.983 176.581 177.584 -0.033 0.000 1.087 81 A CA -0.549 51.400 52.037 -0.146 0.000 0.692 81 A CB 0.519 19.492 19.000 -0.044 0.000 1.291 81 A HN 0.653 nan 8.150 nan 0.000 0.407 82 Y N -0.115 120.285 120.300 0.166 0.000 2.490 82 Y HA 0.185 4.734 4.550 -0.001 0.000 0.285 82 Y C 0.497 176.569 175.900 0.287 0.000 1.117 82 Y CA 0.694 58.925 58.100 0.219 0.000 1.262 82 Y CB 0.542 39.072 38.460 0.117 0.000 1.043 82 Y HN 0.599 nan 8.280 nan 0.000 0.553 83 D N -0.404 120.145 120.400 0.248 0.000 2.469 83 D HA 0.159 4.798 4.640 -0.001 0.000 0.251 83 D C 0.678 176.845 176.300 -0.222 0.000 1.173 83 D CA -0.282 53.729 54.000 0.019 0.000 0.882 83 D CB 1.313 42.141 40.800 0.047 0.000 1.129 83 D HN -0.010 nan 8.370 nan 0.000 0.549 84 L N 4.365 125.161 121.223 -0.712 0.000 2.081 84 L HA -0.100 4.239 4.340 -0.001 0.000 0.212 84 L C 2.050 178.758 176.870 -0.271 0.000 1.080 84 L CA 2.401 56.865 54.840 -0.626 0.000 0.754 84 L CB -0.437 41.087 42.059 -0.893 0.000 0.893 84 L HN 0.544 nan 8.230 nan 0.000 0.433 85 A N -0.810 121.884 122.820 -0.211 0.000 1.948 85 A HA -0.286 4.033 4.320 -0.001 0.000 0.220 85 A C 2.329 179.879 177.584 -0.057 0.000 1.177 85 A CA 2.213 54.188 52.037 -0.104 0.000 0.636 85 A CB -0.519 18.438 19.000 -0.072 0.000 0.815 85 A HN 0.557 nan 8.150 nan 0.000 0.449 86 K N -0.600 119.771 120.400 -0.048 0.000 2.103 86 K HA 0.094 4.413 4.320 -0.001 0.000 0.204 86 K C 2.287 178.872 176.600 -0.024 0.000 1.052 86 K CA 0.860 57.143 56.287 -0.006 0.000 0.945 86 K CB -0.261 32.254 32.500 0.023 0.000 0.722 86 K HN 0.428 nan 8.250 nan 0.000 0.443 87 A N 1.496 124.284 122.820 -0.054 0.000 1.933 87 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 87 A C 2.141 179.719 177.584 -0.011 0.000 1.175 87 A CA 1.369 53.380 52.037 -0.044 0.000 0.628 87 A CB -0.447 18.517 19.000 -0.059 0.000 0.814 87 A HN 0.329 nan 8.150 nan 0.000 0.444 88 Q N -0.762 119.019 119.800 -0.031 0.000 2.050 88 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 88 Q C 2.091 178.085 176.000 -0.011 0.000 0.980 88 Q CA 2.076 57.869 55.803 -0.017 0.000 0.840 88 Q CB -0.298 28.422 28.738 -0.030 0.000 0.898 88 Q HN 0.610 nan 8.270 nan 0.000 0.424 89 T N 0.894 115.441 114.554 -0.011 0.000 2.580 89 T HA -0.219 4.130 4.350 -0.001 0.000 0.265 89 T C 1.332 175.992 174.700 -0.068 0.000 1.063 89 T CA 1.658 63.752 62.100 -0.010 0.000 1.170 89 T CB -0.682 68.206 68.868 0.035 0.000 0.863 89 T HN 0.410 nan 8.240 nan 0.000 0.418 90 F N 1.414 121.194 119.950 -0.284 0.000 2.115 90 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 90 F C 2.147 177.798 175.800 -0.248 0.000 1.092 90 F CA 1.391 59.120 58.000 -0.451 0.000 1.245 90 F CB -0.324 38.367 39.000 -0.514 0.000 0.995 90 F HN 0.030 nan 8.300 nan 0.000 0.481 91 M N -0.163 119.363 119.600 -0.125 0.000 2.175 91 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 91 M C 2.343 178.620 176.300 -0.038 0.000 1.063 91 M CA 1.471 56.720 55.300 -0.085 0.000 1.119 91 M CB -1.312 31.325 32.600 0.061 0.000 1.377 91 M HN 0.156 nan 8.290 nan 0.000 0.415 92 R N 0.086 120.556 120.500 -0.049 0.000 2.115 92 R HA -0.097 4.242 4.340 -0.001 0.000 0.226 92 R C 1.734 178.000 176.300 -0.058 0.000 1.100 92 R CA 1.148 57.235 56.100 -0.022 0.000 0.980 92 R CB 0.116 30.407 30.300 -0.016 0.000 0.875 92 R HN 0.429 nan 8.270 nan 0.000 0.445 93 E N -1.097 119.030 120.200 -0.122 0.000 2.442 93 E HA -0.098 4.251 4.350 -0.001 0.000 0.195 93 E C 1.032 177.510 176.600 -0.205 0.000 1.030 93 E CA 0.183 56.503 56.400 -0.133 0.000 0.869 93 E CB 0.152 29.803 29.700 -0.082 0.000 0.857 93 E HN 0.271 nan 8.360 nan 0.000 0.505 94 F N 1.361 121.044 119.950 -0.446 0.000 2.270 94 F HA 0.036 4.562 4.527 -0.001 0.000 0.295 94 F C 1.884 177.557 175.800 -0.211 0.000 1.087 94 F CA 0.941 58.676 58.000 -0.441 0.000 1.365 94 F CB 0.260 38.849 39.000 -0.685 0.000 1.056 94 F HN -0.233 nan 8.300 nan 0.000 0.506 95 R N -0.520 119.893 120.500 -0.145 0.000 2.235 95 R HA -0.026 4.313 4.340 -0.001 0.000 0.213 95 R C 1.983 178.185 176.300 -0.163 0.000 1.059 95 R CA 1.004 57.041 56.100 -0.105 0.000 0.997 95 R CB -0.380 29.991 30.300 0.119 0.000 0.884 95 R HN 0.204 nan 8.270 nan 0.000 0.462 96 S N -0.224 115.374 115.700 -0.172 0.000 2.528 96 S HA 0.001 4.470 4.470 -0.001 0.000 0.219 96 S C 0.898 175.392 174.600 -0.177 0.000 0.985 96 S CA 0.207 58.328 58.200 -0.133 0.000 0.914 96 S CB 0.319 63.466 63.200 -0.087 0.000 0.776 96 S HN 0.239 nan 8.310 nan 0.000 0.526 97 T N 1.337 115.706 114.554 -0.307 0.000 2.701 97 T HA 0.071 4.420 4.350 -0.001 0.000 0.303 97 T C 1.615 176.173 174.700 -0.236 0.000 1.030 97 T CA 0.300 62.225 62.100 -0.291 0.000 1.010 97 T CB 0.598 69.237 68.868 -0.382 0.000 1.007 97 T HN 0.207 nan 8.240 nan 0.000 0.532 98 T N 1.752 116.226 114.554 -0.132 0.000 2.622 98 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 98 T C 2.131 176.820 174.700 -0.018 0.000 1.047 98 T CA 1.891 63.983 62.100 -0.013 0.000 1.159 98 T CB -0.566 68.347 68.868 0.076 0.000 0.863 98 T HN 0.528 nan 8.240 nan 0.000 0.422 99 V N 1.819 121.633 119.914 -0.166 0.000 2.252 99 V HA -0.170 3.949 4.120 -0.001 0.000 0.249 99 V C 2.896 178.742 176.094 -0.413 0.000 1.056 99 V CA 2.018 64.045 62.300 -0.455 0.000 1.022 99 V CB -1.810 29.709 31.823 -0.506 0.000 0.641 99 V HN 0.606 nan 8.190 nan 0.000 0.445 100 G N -0.069 108.344 108.800 -0.645 0.000 2.513 100 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.219 100 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.219 100 G C 1.644 176.421 174.900 -0.205 0.000 1.160 100 G CA 1.314 46.036 45.100 -0.630 0.000 0.767 100 G HN 0.521 nan 8.290 nan 0.000 0.571 101 K N 0.319 120.630 120.400 -0.147 0.000 2.074 101 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 101 K C 1.661 178.282 176.600 0.035 0.000 1.048 101 K CA 1.522 57.791 56.287 -0.029 0.000 0.926 101 K CB -0.165 32.333 32.500 -0.004 0.000 0.713 101 K HN 0.343 nan 8.250 nan 0.000 0.444 102 N N -0.310 118.420 118.700 0.050 0.000 2.313 102 N HA 0.120 4.859 4.740 -0.001 0.000 0.207 102 N C -0.852 174.708 175.510 0.084 0.000 1.141 102 N CA -0.250 52.875 53.050 0.125 0.000 0.830 102 N CB 1.064 39.743 38.487 0.320 0.000 1.008 102 N HN 0.104 nan 8.380 nan 0.000 0.481 103 A N -0.050 122.833 122.820 0.105 0.000 2.380 103 A HA 0.611 4.931 4.320 -0.001 0.000 0.315 103 A C -1.272 176.478 177.584 0.277 0.000 1.101 103 A CA -0.729 51.445 52.037 0.228 0.000 0.771 103 A CB 1.355 20.578 19.000 0.372 0.000 1.287 103 A HN -0.027 nan 8.150 nan 0.000 0.436 104 D N 0.591 121.143 120.400 0.254 0.000 2.362 104 D HA 0.467 5.106 4.640 -0.001 0.000 0.247 104 D C -0.578 175.714 176.300 -0.013 0.000 1.050 104 D CA -0.125 53.937 54.000 0.104 0.000 0.839 104 D CB 1.998 42.825 40.800 0.044 0.000 1.283 104 D HN 0.187 nan 8.370 nan 0.000 0.477 105 V N 2.977 122.728 119.914 -0.272 0.000 2.488 105 V HA 0.144 4.264 4.120 -0.001 0.000 0.277 105 V C 0.552 176.420 176.094 -0.377 0.000 1.046 105 V CA 0.140 62.143 62.300 -0.495 0.000 0.986 105 V CB 0.662 32.182 31.823 -0.503 0.000 0.989 105 V HN 0.556 nan 8.190 nan 0.000 0.475 106 F N 1.062 120.864 119.950 -0.246 0.000 2.740 106 F HA 0.374 4.900 4.527 -0.001 0.000 0.304 106 F C 1.149 176.878 175.800 -0.117 0.000 1.098 106 F CA 0.143 58.058 58.000 -0.142 0.000 1.258 106 F CB 0.934 39.868 39.000 -0.110 0.000 1.061 106 F HN 0.392 nan 8.300 nan 0.000 0.598 107 E N -0.065 120.146 120.200 0.018 0.000 2.321 107 E HA 0.375 4.725 4.350 -0.001 0.000 0.278 107 E C -1.256 175.329 176.600 -0.025 0.000 0.902 107 E CA -0.211 56.185 56.400 -0.006 0.000 0.758 107 E CB 2.494 32.191 29.700 -0.006 0.000 1.213 107 E HN -0.197 nan 8.360 nan 0.000 0.426 108 T N 2.823 117.371 114.554 -0.010 0.000 2.928 108 T HA 0.558 4.908 4.350 -0.001 0.000 0.296 108 T C -0.363 174.365 174.700 0.047 0.000 1.000 108 T CA -0.543 61.572 62.100 0.026 0.000 0.989 108 T CB 0.677 69.549 68.868 0.006 0.000 1.005 108 T HN 0.198 nan 8.240 nan 0.000 0.442 109 L N 3.004 124.289 121.223 0.102 0.000 2.372 109 L HA 0.707 5.047 4.340 -0.001 0.000 0.274 109 L C -0.640 176.332 176.870 0.170 0.000 0.988 109 L CA -1.071 53.827 54.840 0.098 0.000 0.833 109 L CB 1.866 43.936 42.059 0.019 0.000 1.236 109 L HN 0.348 nan 8.230 nan 0.000 0.410 110 V N 2.009 122.002 119.914 0.132 0.000 2.513 110 V HA 0.932 5.052 4.120 -0.001 0.000 0.299 110 V C 0.388 176.594 176.094 0.188 0.000 1.035 110 V CA -0.251 62.145 62.300 0.160 0.000 0.889 110 V CB 1.693 33.595 31.823 0.132 0.000 0.988 110 V HN 0.901 nan 8.190 nan 0.000 0.440 111 G N 2.303 111.249 108.800 0.243 0.000 2.660 111 G HA2 0.636 4.595 3.960 -0.001 0.000 0.290 111 G HA3 0.636 4.595 3.960 -0.001 0.000 0.290 111 G C -2.105 172.995 174.900 0.332 0.000 1.432 111 G CA -0.514 44.755 45.100 0.282 0.000 0.807 111 G HN 0.660 nan 8.290 nan 0.000 0.485 112 V N -0.454 119.638 119.914 0.297 0.000 2.841 112 V HA 0.712 4.831 4.120 -0.001 0.000 0.310 112 V C 0.033 176.236 176.094 0.181 0.000 1.090 112 V CA -0.470 61.895 62.300 0.109 0.000 0.930 112 V CB 2.312 33.976 31.823 -0.265 0.000 1.014 112 V HN 0.918 nan 8.190 nan 0.000 0.425 113 T N 6.459 121.042 114.554 0.049 0.000 2.901 113 T HA 0.419 4.768 4.350 -0.001 0.000 0.301 113 T C -0.418 174.276 174.700 -0.010 0.000 1.012 113 T CA 0.020 62.114 62.100 -0.010 0.000 1.135 113 T CB 0.321 69.135 68.868 -0.089 0.000 0.936 113 T HN 0.648 nan 8.240 nan 0.000 0.539 114 K N 2.664 123.075 120.400 0.018 0.000 2.512 114 K HA 0.484 4.803 4.320 -0.001 0.000 0.263 114 K C -2.497 174.067 176.600 -0.060 0.000 0.966 114 K CA -1.991 54.232 56.287 -0.106 0.000 0.851 114 K CB 1.637 33.904 32.500 -0.389 0.000 1.395 114 K HN 0.345 nan 8.250 nan 0.000 0.440 115 P HA 0.057 nan 4.420 nan 0.000 0.270 115 P C -0.371 176.907 177.300 -0.036 0.000 1.223 115 P CA -0.265 62.809 63.100 -0.042 0.000 0.785 115 P CB 0.439 32.111 31.700 -0.048 0.000 0.923 116 L N 2.385 123.607 121.223 -0.001 0.000 2.601 116 L HA -0.056 4.283 4.340 -0.001 0.000 0.277 116 L C 1.719 178.565 176.870 -0.040 0.000 1.219 116 L CA 0.284 55.135 54.840 0.019 0.000 0.915 116 L CB -0.368 41.714 42.059 0.039 0.000 1.160 116 L HN 0.368 nan 8.230 nan 0.000 0.494 117 N N 1.760 120.409 118.700 -0.084 0.000 2.409 117 N HA -0.028 4.711 4.740 -0.001 0.000 0.174 117 N C 0.801 176.064 175.510 -0.412 0.000 1.037 117 N CA 0.967 53.824 53.050 -0.321 0.000 0.898 117 N CB 0.380 38.552 38.487 -0.524 0.000 1.010 117 N HN 0.554 nan 8.380 nan 0.000 0.445 118 Y N 0.058 120.392 120.300 0.057 0.000 2.886 118 Y HA 0.347 4.896 4.550 -0.001 0.000 0.244 118 Y C 0.889 176.813 175.900 0.041 0.000 1.017 118 Y CA -0.183 57.946 58.100 0.048 0.000 1.389 118 Y CB 0.330 38.823 38.460 0.054 0.000 1.477 118 Y HN -0.173 nan 8.280 nan 0.000 0.466 119 I N 2.343 123.041 120.570 0.215 0.000 2.664 119 I HA 0.168 4.337 4.170 -0.001 0.000 0.291 119 I C 0.287 176.461 176.117 0.095 0.000 1.120 119 I CA -0.217 61.168 61.300 0.142 0.000 1.503 119 I CB -1.867 36.216 38.000 0.139 0.000 1.506 119 I HN 0.098 nan 8.210 nan 0.000 0.621 120 S N 0.735 116.481 115.700 0.076 0.000 2.687 120 S HA 0.399 4.868 4.470 -0.001 0.000 0.283 120 S C 1.141 175.766 174.600 0.041 0.000 1.170 120 S CA -0.695 57.533 58.200 0.047 0.000 1.008 120 S CB 2.430 65.646 63.200 0.026 0.000 1.026 120 S HN 0.348 nan 8.310 nan 0.000 0.541 121 K N 0.525 120.944 120.400 0.031 0.000 2.044 121 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 121 K C 1.355 177.969 176.600 0.023 0.000 1.049 121 K CA 2.154 58.457 56.287 0.027 0.000 0.927 121 K CB -0.381 32.131 32.500 0.021 0.000 0.713 121 K HN 0.664 nan 8.250 nan 0.000 0.443 122 D N 0.006 120.417 120.400 0.018 0.000 2.123 122 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 122 D C 1.758 178.070 176.300 0.021 0.000 0.992 122 D CA 1.408 55.417 54.000 0.015 0.000 0.833 122 D CB 0.132 40.936 40.800 0.007 0.000 0.954 122 D HN 0.218 nan 8.370 nan 0.000 0.455 123 K N -0.783 119.635 120.400 0.029 0.000 2.168 123 K HA 0.120 4.439 4.320 -0.001 0.000 0.201 123 K C 0.530 177.159 176.600 0.049 0.000 1.049 123 K CA 0.239 56.550 56.287 0.040 0.000 0.974 123 K CB 0.605 33.137 32.500 0.053 0.000 0.792 123 K HN -0.193 nan 8.250 nan 0.000 0.463 124 S N 0.764 116.497 115.700 0.054 0.000 2.293 124 S HA 0.235 4.704 4.470 -0.001 0.000 0.154 124 S C -2.413 172.215 174.600 0.047 0.000 1.602 124 S CA -1.393 56.840 58.200 0.055 0.000 1.260 124 S CB 0.791 64.034 63.200 0.073 0.000 1.270 124 S HN -0.034 nan 8.310 nan 0.000 0.416 125 P HA 0.088 nan 4.420 nan 0.000 0.220 125 P C 1.537 178.856 177.300 0.033 0.000 1.152 125 P CA 0.813 63.932 63.100 0.032 0.000 0.812 125 P CB -0.062 31.654 31.700 0.025 0.000 0.792 126 G N 0.094 108.913 108.800 0.032 0.000 2.403 126 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.216 126 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.216 126 G C 1.536 176.457 174.900 0.035 0.000 1.154 126 G CA 0.296 45.414 45.100 0.030 0.000 0.784 126 G HN 0.216 nan 8.290 nan 0.000 0.538 127 L N 0.603 121.852 121.223 0.043 0.000 2.270 127 L HA 0.064 4.403 4.340 -0.001 0.000 0.210 127 L C 2.590 179.495 176.870 0.058 0.000 1.104 127 L CA 0.533 55.404 54.840 0.052 0.000 0.804 127 L CB -0.220 41.876 42.059 0.060 0.000 0.937 127 L HN 0.255 nan 8.230 nan 0.000 0.450 128 N N 0.799 119.532 118.700 0.056 0.000 2.188 128 N HA -0.185 4.554 4.740 -0.001 0.000 0.184 128 N C 1.847 177.386 175.510 0.048 0.000 1.018 128 N CA 1.386 54.470 53.050 0.056 0.000 0.858 128 N CB 0.202 38.719 38.487 0.051 0.000 0.989 128 N HN 0.308 nan 8.380 nan 0.000 0.426 129 A N 0.487 123.331 122.820 0.041 0.000 1.933 129 A HA 0.025 4.345 4.320 -0.001 0.000 0.218 129 A C 2.329 179.935 177.584 0.038 0.000 1.175 129 A CA 1.753 53.811 52.037 0.036 0.000 0.628 129 A CB -1.200 17.817 19.000 0.029 0.000 0.814 129 A HN 0.484 nan 8.150 nan 0.000 0.444 130 G N -0.104 108.720 108.800 0.040 0.000 2.404 130 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.215 130 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.215 130 G C 1.488 176.419 174.900 0.052 0.000 1.174 130 G CA 1.134 46.258 45.100 0.041 0.000 0.780 130 G HN 0.499 nan 8.290 nan 0.000 0.537 131 L N 1.930 123.189 121.223 0.061 0.000 1.955 131 L HA -0.106 4.233 4.340 -0.001 0.000 0.213 131 L C 3.028 179.939 176.870 0.069 0.000 1.072 131 L CA 3.100 57.984 54.840 0.073 0.000 0.755 131 L CB -0.865 41.243 42.059 0.081 0.000 0.888 131 L HN 0.310 nan 8.230 nan 0.000 0.432 132 S N -1.556 114.179 115.700 0.059 0.000 2.515 132 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 132 S C 1.144 175.774 174.600 0.051 0.000 0.987 132 S CA 0.405 58.637 58.200 0.053 0.000 0.936 132 S CB -0.911 62.316 63.200 0.045 0.000 0.766 132 S HN 0.637 nan 8.310 nan 0.000 0.528 133 S N 0.626 116.355 115.700 0.049 0.000 2.257 133 S HA 0.801 5.270 4.470 -0.001 0.000 0.191 133 S C -0.264 174.366 174.600 0.049 0.000 1.386 133 S CA -0.369 57.858 58.200 0.045 0.000 1.233 133 S CB 0.357 63.578 63.200 0.036 0.000 1.138 133 S HN 0.682 nan 8.310 nan 0.000 0.483 134 A N 1.084 123.941 122.820 0.062 0.000 2.423 134 A HA 0.933 5.253 4.320 -0.001 0.000 0.304 134 A C -0.287 177.350 177.584 0.088 0.000 1.104 134 A CA -0.818 51.260 52.037 0.069 0.000 0.757 134 A CB 2.019 21.064 19.000 0.076 0.000 1.313 134 A HN 0.653 nan 8.150 nan 0.000 0.423 135 T N 0.001 114.611 114.554 0.094 0.000 3.172 135 T HA 0.459 4.808 4.350 -0.001 0.000 0.320 135 T C -1.467 173.321 174.700 0.147 0.000 1.085 135 T CA -0.268 61.903 62.100 0.119 0.000 1.052 135 T CB 0.469 69.388 68.868 0.086 0.000 1.107 135 T HN 0.838 nan 8.240 nan 0.000 0.458 136 Y N 4.055 124.390 120.300 0.059 0.000 2.442 136 Y HA 0.545 5.094 4.550 -0.001 0.000 0.330 136 Y C 0.395 176.325 175.900 0.050 0.000 1.129 136 Y CA 0.539 58.677 58.100 0.064 0.000 1.365 136 Y CB 0.650 39.155 38.460 0.075 0.000 1.233 136 Y HN 0.646 nan 8.280 nan 0.000 0.529 137 S N 3.677 119.111 115.700 -0.443 0.000 2.718 137 S HA 0.726 5.196 4.470 -0.001 0.000 0.300 137 S C 0.251 174.620 174.600 -0.387 0.000 1.117 137 S CA -0.041 57.983 58.200 -0.294 0.000 1.002 137 S CB 1.113 64.209 63.200 -0.173 0.000 1.092 137 S HN 1.388 nan 8.310 nan 0.000 0.542 138 G N 2.595 111.314 108.800 -0.135 0.000 2.550 138 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.277 138 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.277 138 G C -2.682 172.228 174.900 0.017 0.000 1.190 138 G CA -0.295 44.762 45.100 -0.071 0.000 0.971 138 G HN 0.670 nan 8.290 nan 0.000 0.559 139 P HA 0.613 nan 4.420 nan 0.000 0.277 139 P C 0.088 177.505 177.300 0.195 0.000 1.240 139 P CA 0.300 63.452 63.100 0.088 0.000 0.798 139 P CB 0.832 32.563 31.700 0.051 0.000 0.979 140 A N 3.937 126.841 122.820 0.140 0.000 2.540 140 A HA 0.307 4.627 4.320 -0.001 0.000 0.239 140 A C -1.842 175.794 177.584 0.086 0.000 1.061 140 A CA -0.846 51.261 52.037 0.117 0.000 0.758 140 A CB -1.292 17.730 19.000 0.036 0.000 0.991 140 A HN 0.461 nan 8.150 nan 0.000 0.502 141 P HA 0.114 nan 4.420 nan 0.000 0.264 141 P C -0.007 177.238 177.300 -0.091 0.000 1.193 141 P CA 0.207 63.322 63.100 0.026 0.000 0.763 141 P CB 0.659 32.346 31.700 -0.023 0.000 0.810 142 R N 1.531 121.908 120.500 -0.206 0.000 2.254 142 R HA 0.140 4.480 4.340 -0.001 0.000 0.193 142 R C 0.074 176.074 176.300 -0.501 0.000 0.929 142 R CA 0.469 56.300 56.100 -0.448 0.000 1.038 142 R CB 0.166 30.060 30.300 -0.676 0.000 1.009 142 R HN 0.487 nan 8.270 nan 0.000 0.512 143 Y N -0.655 119.608 120.300 -0.061 0.000 2.468 143 Y HA 0.462 5.012 4.550 -0.001 0.000 0.342 143 Y C -0.227 175.591 175.900 -0.136 0.000 1.021 143 Y CA -1.310 56.738 58.100 -0.086 0.000 1.079 143 Y CB 1.857 40.257 38.460 -0.101 0.000 1.226 143 Y HN -0.358 nan 8.280 nan 0.000 0.460 144 V N 5.076 125.008 119.914 0.030 0.000 2.680 144 V HA 0.668 4.787 4.120 -0.001 0.000 0.309 144 V C -1.294 174.667 176.094 -0.223 0.000 1.052 144 V CA -0.788 61.406 62.300 -0.178 0.000 0.908 144 V CB 1.379 33.028 31.823 -0.290 0.000 1.001 144 V HN 0.593 nan 8.190 nan 0.000 0.431 145 I N 6.427 126.787 120.570 -0.351 0.000 2.465 145 I HA 0.559 4.728 4.170 -0.001 0.000 0.291 145 I C -0.517 175.466 176.117 -0.222 0.000 1.014 145 I CA -0.822 60.305 61.300 -0.290 0.000 1.093 145 I CB 1.500 39.244 38.000 -0.426 0.000 1.267 145 I HN 0.287 nan 8.210 nan 0.000 0.431 146 V N 7.087 126.858 119.914 -0.238 0.000 2.443 146 V HA 0.502 4.621 4.120 -0.001 0.000 0.293 146 V C -0.221 175.733 176.094 -0.235 0.000 1.021 146 V CA -0.331 61.803 62.300 -0.276 0.000 0.848 146 V CB 2.435 33.994 31.823 -0.439 0.000 0.998 146 V HN 0.521 nan 8.190 nan 0.000 0.424 147 I N 7.850 128.333 120.570 -0.145 0.000 2.448 147 I HA 0.374 4.543 4.170 -0.001 0.000 0.281 147 I C -2.506 173.556 176.117 -0.092 0.000 1.027 147 I CA -1.931 59.302 61.300 -0.111 0.000 1.111 147 I CB 2.572 40.539 38.000 -0.055 0.000 1.236 147 I HN 0.419 nan 8.210 nan 0.000 0.452 148 P HA 0.153 nan 4.420 nan 0.000 0.271 148 P C -0.745 176.584 177.300 0.047 0.000 1.216 148 P CA -0.125 62.954 63.100 -0.036 0.000 0.771 148 P CB 1.127 32.797 31.700 -0.051 0.000 0.864 149 V N 4.002 124.004 119.914 0.147 0.000 2.525 149 V HA 0.388 4.507 4.120 -0.001 0.000 0.299 149 V C 0.043 176.282 176.094 0.242 0.000 1.034 149 V CA -0.505 61.949 62.300 0.257 0.000 0.863 149 V CB 1.676 33.744 31.823 0.409 0.000 0.999 149 V HN 0.462 nan 8.190 nan 0.000 0.423 150 K N 4.567 125.089 120.400 0.203 0.000 2.376 150 K HA 0.620 4.940 4.320 -0.001 0.000 0.257 150 K C -0.668 176.071 176.600 0.232 0.000 0.939 150 K CA -0.701 55.688 56.287 0.169 0.000 0.809 150 K CB 1.594 34.166 32.500 0.119 0.000 1.121 150 K HN 0.590 nan 8.250 nan 0.000 0.425 151 K N 2.221 122.749 120.400 0.214 0.000 2.098 151 K HA 0.190 4.510 4.320 -0.001 0.000 0.258 151 K C -0.143 176.594 176.600 0.228 0.000 0.973 151 K CA -1.017 55.306 56.287 0.061 0.000 0.898 151 K CB 0.887 33.101 32.500 -0.476 0.000 1.057 151 K HN 0.739 nan 8.250 nan 0.000 0.447 152 N N 0.383 119.213 118.700 0.217 0.000 2.408 152 N HA 0.118 4.857 4.740 -0.001 0.000 0.260 152 N C 0.664 176.408 175.510 0.390 0.000 1.242 152 N CA -0.066 53.158 53.050 0.291 0.000 0.959 152 N CB 0.550 39.173 38.487 0.227 0.000 1.201 152 N HN 0.523 nan 8.380 nan 0.000 0.511 153 A N 0.171 123.203 122.820 0.354 0.000 1.927 153 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 153 A C 1.878 179.636 177.584 0.289 0.000 1.185 153 A CA 1.568 53.812 52.037 0.346 0.000 0.639 153 A CB -0.857 18.272 19.000 0.215 0.000 0.820 153 A HN 0.801 nan 8.150 nan 0.000 0.451 154 E N -1.074 119.282 120.200 0.259 0.000 2.070 154 E HA -0.229 4.120 4.350 -0.001 0.000 0.197 154 E C 1.864 178.540 176.600 0.127 0.000 1.004 154 E CA 1.331 57.872 56.400 0.235 0.000 0.805 154 E CB -0.449 29.448 29.700 0.329 0.000 0.744 154 E HN 0.920 nan 8.360 nan 0.000 0.451 155 W N 0.713 121.940 121.300 -0.121 0.000 2.315 155 W HA -0.243 4.417 4.660 -0.001 0.000 0.323 155 W C 1.618 177.890 176.519 -0.411 0.000 1.233 155 W CA 1.422 58.386 57.345 -0.635 0.000 1.267 155 W CB -1.020 27.953 29.460 -0.811 0.000 1.160 155 W HN 0.131 nan 8.180 nan 0.000 0.474 156 W N 0.828 122.162 121.300 0.057 0.000 2.421 156 W HA -0.179 4.481 4.660 -0.001 0.000 0.270 156 W C 1.894 178.344 176.519 -0.115 0.000 1.233 156 W CA 1.124 58.459 57.345 -0.016 0.000 1.226 156 W CB -0.877 28.663 29.460 0.133 0.000 1.121 156 W HN -0.038 nan 8.180 nan 0.000 0.579 157 N N -0.436 118.308 118.700 0.074 0.000 2.412 157 N HA 0.055 4.795 4.740 -0.001 0.000 0.184 157 N C 0.463 175.917 175.510 -0.093 0.000 1.101 157 N CA 0.401 53.461 53.050 0.017 0.000 0.881 157 N CB -0.099 38.421 38.487 0.055 0.000 0.969 157 N HN -0.027 nan 8.380 nan 0.000 0.459 158 M N 0.599 120.047 119.600 -0.253 0.000 2.243 158 M HA 0.089 4.569 4.480 -0.001 0.000 0.341 158 M C 0.697 176.843 176.300 -0.258 0.000 1.130 158 M CA -0.318 54.799 55.300 -0.305 0.000 1.162 158 M CB 0.754 33.030 32.600 -0.541 0.000 1.497 158 M HN 0.079 nan 8.290 nan 0.000 0.456 159 S N 2.155 117.749 115.700 -0.177 0.000 2.573 159 S HA 0.110 4.579 4.470 -0.001 0.000 0.277 159 S C -2.060 172.461 174.600 -0.132 0.000 1.346 159 S CA -1.027 57.103 58.200 -0.117 0.000 1.034 159 S CB 0.264 63.416 63.200 -0.081 0.000 0.879 159 S HN 0.465 nan 8.310 nan 0.000 0.528 160 P HA -0.078 nan 4.420 nan 0.000 0.218 160 P C 0.973 178.272 177.300 -0.000 0.000 1.146 160 P CA 1.198 64.299 63.100 0.001 0.000 0.813 160 P CB 0.026 31.738 31.700 0.020 0.000 0.778 161 E N -0.538 119.642 120.200 -0.033 0.000 2.152 161 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 161 E C 1.850 178.409 176.600 -0.069 0.000 0.983 161 E CA 1.041 57.424 56.400 -0.029 0.000 0.818 161 E CB -0.566 29.117 29.700 -0.028 0.000 0.758 161 E HN 0.421 nan 8.360 nan 0.000 0.467 162 E N 0.157 120.280 120.200 -0.128 0.000 2.076 162 E HA -0.035 4.314 4.350 -0.001 0.000 0.190 162 E C 2.034 178.458 176.600 -0.293 0.000 0.979 162 E CA 0.531 56.820 56.400 -0.186 0.000 0.807 162 E CB 0.001 29.572 29.700 -0.216 0.000 0.761 162 E HN 0.129 nan 8.360 nan 0.000 0.454 163 R N 0.457 120.715 120.500 -0.403 0.000 2.115 163 R HA -0.066 4.273 4.340 -0.001 0.000 0.226 163 R C 2.454 178.501 176.300 -0.421 0.000 1.100 163 R CA 0.552 56.276 56.100 -0.626 0.000 0.980 163 R CB -0.262 29.612 30.300 -0.710 0.000 0.875 163 R HN 0.124 nan 8.270 nan 0.000 0.445 164 L N 1.723 122.866 121.223 -0.134 0.000 2.056 164 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 164 L C 2.256 179.084 176.870 -0.070 0.000 1.078 164 L CA 1.829 56.654 54.840 -0.026 0.000 0.749 164 L CB -0.421 41.735 42.059 0.162 0.000 0.901 164 L HN -0.048 nan 8.230 nan 0.000 0.433 165 K N -0.653 119.708 120.400 -0.065 0.000 2.032 165 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 165 K C 1.955 178.535 176.600 -0.033 0.000 1.048 165 K CA 1.749 58.014 56.287 -0.037 0.000 0.927 165 K CB -0.101 32.378 32.500 -0.034 0.000 0.712 165 K HN 0.341 nan 8.250 nan 0.000 0.441 166 E N 0.320 120.486 120.200 -0.058 0.000 2.085 166 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 166 E C 1.973 178.581 176.600 0.013 0.000 0.994 166 E CA 1.139 57.552 56.400 0.021 0.000 0.801 166 E CB -0.153 29.630 29.700 0.139 0.000 0.743 166 E HN 0.372 nan 8.360 nan 0.000 0.453 167 M N 0.420 119.959 119.600 -0.101 0.000 2.254 167 M HA -0.039 4.440 4.480 -0.001 0.000 0.265 167 M C 1.873 178.183 176.300 0.018 0.000 1.066 167 M CA 0.996 56.215 55.300 -0.135 0.000 1.123 167 M CB -0.758 31.566 32.600 -0.460 0.000 1.388 167 M HN 0.111 nan 8.290 nan 0.000 0.425 168 E N -0.301 119.910 120.200 0.018 0.000 2.085 168 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 168 E C 2.064 178.701 176.600 0.062 0.000 0.994 168 E CA 1.290 57.721 56.400 0.052 0.000 0.801 168 E CB -0.019 29.704 29.700 0.038 0.000 0.743 168 E HN 0.242 nan 8.360 nan 0.000 0.453 169 V N 0.439 120.386 119.914 0.055 0.000 2.515 169 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 169 V C 2.150 178.287 176.094 0.072 0.000 1.058 169 V CA 2.072 64.403 62.300 0.052 0.000 1.064 169 V CB -0.554 31.293 31.823 0.041 0.000 0.675 169 V HN 0.345 nan 8.190 nan 0.000 0.461 170 H N 0.626 119.693 119.070 -0.005 0.000 2.319 170 H HA -0.175 4.380 4.556 -0.001 0.000 0.299 170 H C 2.325 177.668 175.328 0.025 0.000 1.092 170 H CA 2.410 58.458 56.048 0.000 0.000 1.302 170 H CB -0.080 29.666 29.762 -0.026 0.000 1.373 170 H HN 0.364 nan 8.280 nan 0.000 0.497 171 T N -0.862 113.798 114.554 0.176 0.000 2.857 171 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 171 T C 1.970 176.709 174.700 0.066 0.000 1.048 171 T CA 1.430 63.613 62.100 0.138 0.000 1.139 171 T CB -0.421 68.538 68.868 0.152 0.000 0.874 171 T HN 0.413 nan 8.240 nan 0.000 0.455 172 T N 2.623 117.206 114.554 0.050 0.000 2.595 172 T HA -0.084 4.265 4.350 -0.001 0.000 0.264 172 T C -0.422 174.296 174.700 0.029 0.000 1.058 172 T CA 1.538 63.659 62.100 0.036 0.000 1.166 172 T CB -1.097 67.788 68.868 0.027 0.000 0.863 172 T HN 0.385 nan 8.240 nan 0.000 0.415 173 P HA -0.051 nan 4.420 nan 0.000 0.218 173 P C 1.466 178.828 177.300 0.103 0.000 1.149 173 P CA 1.387 64.512 63.100 0.042 0.000 0.817 173 P CB -0.458 31.259 31.700 0.028 0.000 0.785 174 T N -2.711 111.881 114.554 0.063 0.000 3.067 174 T HA 0.069 4.418 4.350 -0.001 0.000 0.261 174 T C 2.002 176.797 174.700 0.159 0.000 1.110 174 T CA 0.194 62.363 62.100 0.116 0.000 1.113 174 T CB -1.032 67.817 68.868 -0.032 0.000 0.917 174 T HN 0.010 nan 8.240 nan 0.000 0.499 175 L N 0.808 122.090 121.223 0.099 0.000 2.079 175 L HA -0.046 4.293 4.340 -0.001 0.000 0.210 175 L C 3.154 180.061 176.870 0.062 0.000 1.081 175 L CA 1.361 56.253 54.840 0.086 0.000 0.752 175 L CB -0.618 41.476 42.059 0.059 0.000 0.896 175 L HN 0.398 nan 8.230 nan 0.000 0.433 176 A N -1.210 121.612 122.820 0.003 0.000 2.014 176 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 176 A C 1.745 179.246 177.584 -0.138 0.000 1.163 176 A CA 0.887 52.862 52.037 -0.103 0.000 0.652 176 A CB -0.615 18.263 19.000 -0.204 0.000 0.808 176 A HN 0.428 nan 8.150 nan 0.000 0.449 177 Y N -0.050 120.257 120.300 0.012 0.000 2.578 177 Y HA 0.110 4.659 4.550 -0.001 0.000 0.297 177 Y C 1.736 177.685 175.900 0.080 0.000 1.176 177 Y CA 0.184 58.300 58.100 0.027 0.000 1.315 177 Y CB -0.431 38.031 38.460 0.002 0.000 1.031 177 Y HN 0.202 nan 8.280 nan 0.000 0.524 178 L N -0.403 120.942 121.223 0.203 0.000 2.265 178 L HA -0.190 4.149 4.340 -0.001 0.000 0.215 178 L C 2.333 179.321 176.870 0.196 0.000 1.117 178 L CA 0.990 55.955 54.840 0.208 0.000 0.782 178 L CB -0.536 41.621 42.059 0.164 0.000 0.914 178 L HN 0.304 nan 8.230 nan 0.000 0.441 179 V N -3.463 116.507 119.914 0.094 0.000 2.759 179 V HA -0.116 4.003 4.120 -0.001 0.000 0.256 179 V C 1.694 177.702 176.094 -0.143 0.000 1.080 179 V CA 1.740 64.029 62.300 -0.017 0.000 1.101 179 V CB -0.483 31.302 31.823 -0.063 0.000 0.698 179 V HN 0.456 nan 8.190 nan 0.000 0.477 180 N N -0.167 118.562 118.700 0.048 0.000 2.397 180 N HA 0.262 5.002 4.740 -0.001 0.000 0.190 180 N C 0.123 175.854 175.510 0.368 0.000 1.099 180 N CA 0.578 53.672 53.050 0.074 0.000 0.876 180 N CB 1.577 40.167 38.487 0.172 0.000 1.143 180 N HN 0.472 nan 8.380 nan 0.000 0.468 181 V N 1.177 121.356 119.914 0.443 0.000 2.735 181 V HA 0.384 4.504 4.120 -0.001 0.000 0.310 181 V C -0.359 175.979 176.094 0.407 0.000 1.061 181 V CA -0.913 61.650 62.300 0.439 0.000 0.913 181 V CB 2.729 34.792 31.823 0.399 0.000 1.005 181 V HN -0.126 nan 8.190 nan 0.000 0.428 182 K N 3.489 124.057 120.400 0.280 0.000 2.164 182 K HA 0.738 5.058 4.320 -0.001 0.000 0.258 182 K C -0.467 176.282 176.600 0.247 0.000 0.951 182 K CA -0.761 55.643 56.287 0.195 0.000 0.844 182 K CB 1.937 34.460 32.500 0.038 0.000 1.099 182 K HN 0.803 nan 8.250 nan 0.000 0.435 183 R N 1.084 121.706 120.500 0.203 0.000 2.803 183 R HA 0.581 4.920 4.340 -0.001 0.000 0.276 183 R C -1.160 175.167 176.300 0.044 0.000 0.978 183 R CA -1.183 54.965 56.100 0.080 0.000 0.939 183 R CB 1.776 32.185 30.300 0.182 0.000 1.179 183 R HN 0.381 nan 8.270 nan 0.000 0.472 184 K N 1.776 122.155 120.400 -0.035 0.000 2.523 184 K HA 0.399 4.718 4.320 -0.001 0.000 0.257 184 K C -1.989 174.528 176.600 -0.139 0.000 0.932 184 K CA -0.903 55.350 56.287 -0.057 0.000 0.812 184 K CB 2.045 34.537 32.500 -0.012 0.000 1.326 184 K HN 0.526 nan 8.250 nan 0.000 0.433 185 L N 4.840 125.921 121.223 -0.237 0.000 2.316 185 L HA 0.490 4.829 4.340 -0.001 0.000 0.280 185 L C -1.825 174.824 176.870 -0.369 0.000 1.006 185 L CA -0.200 54.499 54.840 -0.234 0.000 0.836 185 L CB 0.651 42.593 42.059 -0.195 0.000 1.221 185 L HN 0.600 nan 8.230 nan 0.000 0.418 186 Y N 3.044 123.322 120.300 -0.037 0.000 2.387 186 Y HA 0.523 5.073 4.550 -0.001 0.000 0.330 186 Y C -0.252 175.641 175.900 -0.011 0.000 1.133 186 Y CA -0.342 57.788 58.100 0.049 0.000 1.152 186 Y CB 1.260 39.812 38.460 0.153 0.000 1.215 186 Y HN 0.548 nan 8.280 nan 0.000 0.466 187 H N -0.291 118.962 119.070 0.306 0.000 2.466 187 H HA 0.422 4.977 4.556 -0.001 0.000 0.338 187 H C -0.143 175.281 175.328 0.160 0.000 1.091 187 H CA -0.423 55.787 56.048 0.271 0.000 1.207 187 H CB 1.696 31.588 29.762 0.216 0.000 1.466 187 H HN 0.652 nan 8.280 nan 0.000 0.493 188 S N 0.628 116.431 115.700 0.171 0.000 2.649 188 S HA 0.027 4.496 4.470 -0.001 0.000 0.246 188 S C 0.188 174.800 174.600 0.020 0.000 1.057 188 S CA -0.324 57.934 58.200 0.096 0.000 1.051 188 S CB 0.551 63.792 63.200 0.069 0.000 1.018 188 S HN 0.632 nan 8.310 nan 0.000 0.569 189 T N 2.689 117.214 114.554 -0.048 0.000 2.800 189 T HA 0.345 4.694 4.350 -0.001 0.000 0.283 189 T C 1.402 176.059 174.700 -0.072 0.000 0.999 189 T CA 1.210 63.241 62.100 -0.115 0.000 1.176 189 T CB 0.029 68.747 68.868 -0.249 0.000 0.973 189 T HN 0.646 nan 8.240 nan 0.000 0.519 190 G N 2.398 111.163 108.800 -0.057 0.000 2.199 190 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.254 190 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.254 190 G C 0.670 175.574 174.900 0.007 0.000 0.982 190 G CA 0.298 45.378 45.100 -0.032 0.000 0.632 190 G HN 0.656 nan 8.290 nan 0.000 0.529 191 L N -0.976 120.264 121.223 0.028 0.000 2.609 191 L HA 0.486 4.825 4.340 -0.001 0.000 0.230 191 L C 0.839 177.740 176.870 0.053 0.000 1.064 191 L CA 0.692 55.569 54.840 0.062 0.000 0.873 191 L CB 0.535 42.662 42.059 0.114 0.000 1.139 191 L HN 0.232 nan 8.230 nan 0.000 0.490 192 D N -2.015 118.408 120.400 0.037 0.000 2.665 192 D HA 0.124 4.764 4.640 -0.001 0.000 0.287 192 D C -1.215 175.093 176.300 0.014 0.000 1.266 192 D CA -0.595 53.423 54.000 0.029 0.000 0.830 192 D CB 1.508 42.334 40.800 0.044 0.000 1.356 192 D HN -0.146 nan 8.370 nan 0.000 0.437 193 D N 1.055 121.462 120.400 0.011 0.000 2.767 193 D HA 0.212 4.852 4.640 -0.001 0.000 0.231 193 D C -0.474 175.831 176.300 0.009 0.000 1.105 193 D CA 0.739 54.744 54.000 0.009 0.000 1.024 193 D CB 0.122 40.928 40.800 0.010 0.000 1.123 193 D HN 0.160 nan 8.370 nan 0.000 0.470 194 T N -0.787 113.767 114.554 -0.001 0.000 2.774 194 T HA 0.027 4.377 4.350 -0.001 0.000 0.325 194 T C -0.352 174.300 174.700 -0.080 0.000 1.753 194 T CA -0.604 61.489 62.100 -0.012 0.000 1.024 194 T CB 1.535 70.403 68.868 -0.001 0.000 1.628 194 T HN -0.160 nan 8.240 nan 0.000 0.497 195 D N 0.363 120.654 120.400 -0.182 0.000 2.262 195 D HA 0.263 4.903 4.640 -0.001 0.000 0.212 195 D C 0.161 175.963 176.300 -0.831 0.000 0.964 195 D CA 1.191 54.879 54.000 -0.520 0.000 0.875 195 D CB 0.258 40.703 40.800 -0.591 0.000 0.996 195 D HN 0.397 nan 8.370 nan 0.000 0.497 196 F N -0.276 119.754 119.950 0.132 0.000 2.613 196 F HA 0.504 5.031 4.527 -0.001 0.000 0.314 196 F C -0.254 175.555 175.800 0.016 0.000 1.075 196 F CA -1.115 56.916 58.000 0.052 0.000 0.945 196 F CB 1.641 40.648 39.000 0.011 0.000 1.310 196 F HN -0.394 nan 8.300 nan 0.000 0.467 197 I N 1.509 122.193 120.570 0.190 0.000 2.389 197 I HA 0.393 4.563 4.170 -0.001 0.000 0.288 197 I C -0.383 175.759 176.117 0.042 0.000 0.999 197 I CA -0.555 60.750 61.300 0.009 0.000 1.129 197 I CB 2.013 39.930 38.000 -0.137 0.000 1.288 197 I HN 0.707 nan 8.210 nan 0.000 0.444 198 T N 2.622 117.156 114.554 -0.033 0.000 2.867 198 T HA 0.500 4.849 4.350 -0.001 0.000 0.282 198 T C -0.936 173.617 174.700 -0.244 0.000 1.000 198 T CA -0.623 61.411 62.100 -0.110 0.000 1.042 198 T CB 1.562 70.433 68.868 0.004 0.000 0.973 198 T HN 0.432 nan 8.240 nan 0.000 0.465 199 Y N 2.612 122.557 120.300 -0.593 0.000 2.329 199 Y HA 0.609 5.158 4.550 -0.001 0.000 0.328 199 Y C -2.077 173.426 175.900 -0.662 0.000 0.992 199 Y CA -1.759 56.102 58.100 -0.399 0.000 1.151 199 Y CB 1.056 39.545 38.460 0.049 0.000 1.150 199 Y HN 0.699 nan 8.280 nan 0.000 0.450 200 F N 3.791 123.429 119.950 -0.519 0.000 2.520 200 F HA 0.514 5.040 4.527 -0.001 0.000 0.322 200 F C -0.408 175.071 175.800 -0.536 0.000 1.103 200 F CA -0.893 56.884 58.000 -0.371 0.000 0.926 200 F CB 1.912 40.786 39.000 -0.211 0.000 1.154 200 F HN 0.379 nan 8.300 nan 0.000 0.453 201 E N 1.259 121.394 120.200 -0.107 0.000 2.187 201 E HA 0.601 4.950 4.350 -0.001 0.000 0.268 201 E C -0.746 175.877 176.600 0.039 0.000 0.896 201 E CA -0.720 55.630 56.400 -0.084 0.000 0.766 201 E CB 2.551 32.231 29.700 -0.033 0.000 1.142 201 E HN 0.577 nan 8.360 nan 0.000 0.408 202 T N 0.909 115.491 114.554 0.046 0.000 2.792 202 T HA 0.163 4.512 4.350 -0.001 0.000 0.303 202 T C -0.704 174.114 174.700 0.197 0.000 1.310 202 T CA -0.407 61.797 62.100 0.173 0.000 1.007 202 T CB 1.772 70.739 68.868 0.165 0.000 1.335 202 T HN 0.450 nan 8.240 nan 0.000 0.504 203 D N 0.098 120.641 120.400 0.238 0.000 2.431 203 D HA 0.198 4.837 4.640 -0.001 0.000 0.227 203 D C -0.166 176.286 176.300 0.252 0.000 1.030 203 D CA 0.008 54.143 54.000 0.224 0.000 0.897 203 D CB 0.415 41.298 40.800 0.139 0.000 1.058 203 D HN 0.396 nan 8.370 nan 0.000 0.500 204 D N 0.705 121.218 120.400 0.188 0.000 2.393 204 D HA 0.097 4.736 4.640 -0.001 0.000 0.232 204 D C 1.138 177.519 176.300 0.135 0.000 1.192 204 D CA 0.009 54.098 54.000 0.148 0.000 0.882 204 D CB 0.755 41.628 40.800 0.122 0.000 1.038 204 D HN 0.167 nan 8.370 nan 0.000 0.499 205 L N 2.347 123.614 121.223 0.073 0.000 2.179 205 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 205 L C 2.154 179.045 176.870 0.036 0.000 1.096 205 L CA 0.630 55.470 54.840 -0.001 0.000 0.779 205 L CB -0.152 41.790 42.059 -0.196 0.000 0.922 205 L HN 0.374 nan 8.230 nan 0.000 0.443 206 T N 0.268 114.838 114.554 0.026 0.000 2.622 206 T HA -0.256 4.094 4.350 -0.001 0.000 0.266 206 T C 2.013 176.732 174.700 0.033 0.000 1.047 206 T CA 1.610 63.722 62.100 0.020 0.000 1.159 206 T CB -0.330 68.554 68.868 0.026 0.000 0.863 206 T HN 0.449 nan 8.240 nan 0.000 0.422 207 A N 0.807 123.677 122.820 0.083 0.000 1.940 207 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 207 A C 2.042 179.598 177.584 -0.046 0.000 1.176 207 A CA 1.575 53.689 52.037 0.129 0.000 0.631 207 A CB -1.051 18.090 19.000 0.235 0.000 0.814 207 A HN 0.474 nan 8.150 nan 0.000 0.446 208 F N 1.331 121.192 119.950 -0.148 0.000 2.102 208 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 208 F C 2.203 177.808 175.800 -0.326 0.000 1.105 208 F CA 1.897 59.731 58.000 -0.276 0.000 1.239 208 F CB -0.373 38.486 39.000 -0.234 0.000 0.991 208 F HN 0.423 nan 8.300 nan 0.000 0.474 209 N N 0.355 118.962 118.700 -0.155 0.000 2.036 209 N HA -0.274 4.465 4.740 -0.001 0.000 0.195 209 N C 1.616 176.952 175.510 -0.289 0.000 1.037 209 N CA 1.712 54.634 53.050 -0.214 0.000 0.855 209 N CB -0.429 38.001 38.487 -0.094 0.000 1.033 209 N HN 0.308 nan 8.380 nan 0.000 0.423 210 N N 1.154 119.718 118.700 -0.226 0.000 2.272 210 N HA -0.154 4.585 4.740 -0.001 0.000 0.185 210 N C 1.806 177.083 175.510 -0.387 0.000 1.014 210 N CA 0.556 53.498 53.050 -0.179 0.000 0.870 210 N CB -0.330 38.170 38.487 0.021 0.000 0.975 210 N HN 0.376 nan 8.380 nan 0.000 0.433 211 L N 0.352 121.086 121.223 -0.815 0.000 2.044 211 L HA 0.027 4.366 4.340 -0.001 0.000 0.205 211 L C 2.070 178.549 176.870 -0.651 0.000 1.075 211 L CA 1.423 55.630 54.840 -1.056 0.000 0.747 211 L CB -0.469 40.773 42.059 -1.363 0.000 0.903 211 L HN -0.025 nan 8.230 nan 0.000 0.435 212 M N -0.668 118.519 119.600 -0.689 0.000 2.213 212 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 212 M C 2.338 178.556 176.300 -0.136 0.000 1.062 212 M CA 1.596 56.621 55.300 -0.458 0.000 1.105 212 M CB -0.973 31.271 32.600 -0.594 0.000 1.385 212 M HN 0.361 nan 8.290 nan 0.000 0.417 213 L N -1.048 120.074 121.223 -0.169 0.000 2.141 213 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 213 L C 2.500 179.343 176.870 -0.046 0.000 1.094 213 L CA 0.750 55.553 54.840 -0.062 0.000 0.763 213 L CB -0.537 41.478 42.059 -0.073 0.000 0.908 213 L HN 0.230 nan 8.230 nan 0.000 0.437 214 S N -0.269 115.377 115.700 -0.090 0.000 2.382 214 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 214 S C 1.783 176.354 174.600 -0.048 0.000 1.027 214 S CA 1.062 59.230 58.200 -0.054 0.000 0.991 214 S CB -0.070 63.099 63.200 -0.051 0.000 0.823 214 S HN 0.168 nan 8.310 nan 0.000 0.469 215 L N 0.976 122.170 121.223 -0.048 0.000 2.249 215 L HA 0.301 4.640 4.340 -0.001 0.000 0.207 215 L C 2.372 179.265 176.870 0.039 0.000 1.090 215 L CA 0.939 55.780 54.840 0.001 0.000 0.802 215 L CB -1.202 40.884 42.059 0.045 0.000 0.947 215 L HN 0.252 nan 8.230 nan 0.000 0.453 216 A N -1.203 121.675 122.820 0.098 0.000 2.015 216 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 216 A C 1.921 179.451 177.584 -0.091 0.000 1.163 216 A CA 1.099 53.107 52.037 -0.048 0.000 0.646 216 A CB -0.381 18.697 19.000 0.130 0.000 0.806 216 A HN 0.552 nan 8.150 nan 0.000 0.448 217 Q N -0.132 119.640 119.800 -0.045 0.000 2.280 217 Q HA 0.214 4.553 4.340 -0.001 0.000 0.202 217 Q C 0.008 175.979 176.000 -0.049 0.000 0.903 217 Q CA 0.045 55.820 55.803 -0.047 0.000 0.948 217 Q CB 0.122 28.843 28.738 -0.028 0.000 1.058 217 Q HN 0.643 nan 8.270 nan 0.000 0.493 218 V N -3.593 116.286 119.914 -0.058 0.000 3.019 218 V HA 0.311 4.430 4.120 -0.001 0.000 0.317 218 V C 1.042 177.104 176.094 -0.054 0.000 1.094 218 V CA -1.045 61.231 62.300 -0.039 0.000 1.000 218 V CB 1.893 33.708 31.823 -0.014 0.000 1.060 218 V HN -0.033 nan 8.190 nan 0.000 0.443 219 K N 0.287 120.681 120.400 -0.011 0.000 2.089 219 K HA -0.258 4.062 4.320 -0.001 0.000 0.210 219 K C 1.925 178.570 176.600 0.075 0.000 1.048 219 K CA 2.425 58.726 56.287 0.024 0.000 0.926 219 K CB -0.166 32.389 32.500 0.093 0.000 0.714 219 K HN 0.960 nan 8.250 nan 0.000 0.448 220 E N 0.811 121.057 120.200 0.077 0.000 2.097 220 E HA -0.296 4.054 4.350 -0.001 0.000 0.196 220 E C 1.840 178.279 176.600 -0.268 0.000 1.000 220 E CA 1.498 57.905 56.400 0.011 0.000 0.804 220 E CB -0.311 29.306 29.700 -0.140 0.000 0.740 220 E HN 0.468 nan 8.360 nan 0.000 0.454 221 N N 0.398 118.892 118.700 -0.343 0.000 2.258 221 N HA -0.210 4.529 4.740 -0.001 0.000 0.187 221 N C 1.590 176.800 175.510 -0.501 0.000 1.012 221 N CA 1.063 53.801 53.050 -0.520 0.000 0.870 221 N CB -0.006 38.231 38.487 -0.416 0.000 0.977 221 N HN 0.152 nan 8.380 nan 0.000 0.434 222 K N -0.561 119.583 120.400 -0.426 0.000 2.281 222 K HA -0.129 4.191 4.320 -0.001 0.000 0.203 222 K C 0.846 177.050 176.600 -0.660 0.000 1.046 222 K CA 1.109 57.059 56.287 -0.561 0.000 0.938 222 K CB -0.052 32.015 32.500 -0.722 0.000 0.737 222 K HN 0.266 nan 8.250 nan 0.000 0.458 223 F N -0.493 119.245 119.950 -0.354 0.000 2.727 223 F HA 0.088 4.615 4.527 -0.001 0.000 0.302 223 F C 0.565 176.199 175.800 -0.277 0.000 1.097 223 F CA -0.348 57.495 58.000 -0.262 0.000 1.330 223 F CB 0.104 38.977 39.000 -0.212 0.000 1.084 223 F HN -0.065 nan 8.300 nan 0.000 0.578 224 H N 0.878 119.876 119.070 -0.120 0.000 2.803 224 H HA 0.167 4.722 4.556 -0.001 0.000 0.330 224 H C 1.242 176.545 175.328 -0.041 0.000 1.057 224 H CA 0.146 56.122 56.048 -0.120 0.000 1.458 224 H CB 1.750 31.338 29.762 -0.289 0.000 1.470 224 H HN 0.099 nan 8.280 nan 0.000 0.560 225 V N 1.387 121.399 119.914 0.163 0.000 3.661 225 V HA 0.311 4.431 4.120 -0.001 0.000 0.271 225 V C 0.805 176.973 176.094 0.122 0.000 1.315 225 V CA 0.134 62.505 62.300 0.118 0.000 1.072 225 V CB 0.173 32.059 31.823 0.106 0.000 0.830 225 V HN 0.492 nan 8.190 nan 0.000 0.443 226 R N -0.522 120.071 120.500 0.154 0.000 2.510 226 R HA 0.397 4.736 4.340 -0.001 0.000 0.294 226 R C -2.145 174.266 176.300 0.185 0.000 1.056 226 R CA -0.528 55.655 56.100 0.138 0.000 0.918 226 R CB 1.644 32.005 30.300 0.102 0.000 1.187 226 R HN 0.319 nan 8.270 nan 0.000 0.437 227 W N 5.795 127.037 121.300 -0.095 0.000 1.402 227 W HA 0.469 5.128 4.660 -0.001 0.000 0.300 227 W C -0.174 176.274 176.519 -0.119 0.000 0.853 227 W CA 0.383 57.610 57.345 -0.197 0.000 2.057 227 W CB 0.853 30.134 29.460 -0.300 0.000 2.087 227 W HN 0.959 nan 8.180 nan 0.000 0.466 228 G N 0.253 109.023 108.800 -0.050 0.000 2.250 228 G HA2 0.139 4.098 3.960 -0.001 0.000 0.189 228 G HA3 0.139 4.098 3.960 -0.001 0.000 0.189 228 G C 0.168 175.037 174.900 -0.050 0.000 1.298 228 G CA -0.037 45.001 45.100 -0.105 0.000 1.246 228 G HN 0.664 nan 8.290 nan 0.000 0.513 229 S N 0.429 116.100 115.700 -0.048 0.000 3.697 229 S HA -0.091 4.379 4.470 -0.001 0.000 0.388 229 S C -2.125 172.453 174.600 -0.036 0.000 0.941 229 S CA 1.173 59.356 58.200 -0.028 0.000 1.247 229 S CB -1.574 61.628 63.200 0.003 0.000 0.904 229 S HN 1.094 nan 8.310 nan 0.000 0.518 230 P HA 0.468 nan 4.420 nan 0.000 0.300 230 P C -0.362 176.865 177.300 -0.122 0.000 1.326 230 P CA -0.376 62.673 63.100 -0.085 0.000 0.844 230 P CB 0.996 32.641 31.700 -0.092 0.000 0.992 231 T N 2.658 117.138 114.554 -0.123 0.000 2.799 231 T HA 0.254 4.603 4.350 -0.001 0.000 0.296 231 T C 0.151 174.759 174.700 -0.153 0.000 0.947 231 T CA 0.552 62.560 62.100 -0.152 0.000 1.141 231 T CB -0.455 68.320 68.868 -0.155 0.000 0.891 231 T HN 0.320 nan 8.240 nan 0.000 0.533 232 T N 5.115 119.554 114.554 -0.192 0.000 2.791 232 T HA 0.497 4.847 4.350 -0.001 0.000 0.288 232 T C -0.719 173.876 174.700 -0.173 0.000 0.999 232 T CA -0.718 61.259 62.100 -0.204 0.000 0.952 232 T CB 0.903 69.559 68.868 -0.353 0.000 0.938 232 T HN 0.318 nan 8.240 nan 0.000 0.444 233 L N 3.400 124.561 121.223 -0.103 0.000 2.333 233 L HA 0.918 5.257 4.340 -0.001 0.000 0.280 233 L C -0.041 176.851 176.870 0.036 0.000 1.004 233 L CA -0.045 54.744 54.840 -0.085 0.000 0.820 233 L CB 1.008 42.984 42.059 -0.137 0.000 1.247 233 L HN 0.746 nan 8.230 nan 0.000 0.416 234 G N 1.857 110.735 108.800 0.130 0.000 3.021 234 G HA2 0.582 4.541 3.960 -0.001 0.000 0.290 234 G HA3 0.582 4.541 3.960 -0.001 0.000 0.290 234 G C -1.364 173.685 174.900 0.247 0.000 1.291 234 G CA -0.420 44.818 45.100 0.230 0.000 0.834 234 G HN 0.584 nan 8.290 nan 0.000 0.564 235 T N 0.184 114.882 114.554 0.241 0.000 2.881 235 T HA 0.555 4.904 4.350 -0.001 0.000 0.290 235 T C -0.490 174.191 174.700 -0.032 0.000 1.000 235 T CA -0.351 61.828 62.100 0.132 0.000 0.978 235 T CB 0.644 69.632 68.868 0.200 0.000 0.997 235 T HN 0.369 nan 8.240 nan 0.000 0.443 236 I N 6.203 126.646 120.570 -0.212 0.000 2.395 236 I HA 0.429 4.598 4.170 -0.001 0.000 0.289 236 I C 0.684 176.400 176.117 -0.668 0.000 1.023 236 I CA -0.440 60.737 61.300 -0.205 0.000 1.350 236 I CB 0.528 38.500 38.000 -0.047 0.000 1.409 236 I HN 0.595 nan 8.210 nan 0.000 0.507 237 H N 2.544 121.552 119.070 -0.103 0.000 3.015 237 H HA 0.340 4.896 4.556 -0.001 0.000 0.282 237 H C -0.574 174.664 175.328 -0.150 0.000 1.508 237 H CA -0.854 55.128 56.048 -0.110 0.000 1.209 237 H CB 1.503 31.206 29.762 -0.099 0.000 1.869 237 H HN 0.526 nan 8.280 nan 0.000 0.591 238 S N 1.781 117.499 115.700 0.031 0.000 2.565 238 S HA 0.107 4.576 4.470 -0.001 0.000 0.274 238 S C -1.727 172.822 174.600 -0.084 0.000 1.309 238 S CA -1.047 57.124 58.200 -0.048 0.000 1.043 238 S CB 1.563 64.745 63.200 -0.030 0.000 0.939 238 S HN 0.318 nan 8.310 nan 0.000 0.504 239 P HA -0.251 nan 4.420 nan 0.000 0.216 239 P C 1.258 178.486 177.300 -0.120 0.000 1.154 239 P CA 2.055 65.065 63.100 -0.149 0.000 0.865 239 P CB -0.145 31.506 31.700 -0.082 0.000 0.789 240 E N -0.283 119.874 120.200 -0.071 0.000 2.106 240 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 240 E C 1.578 178.132 176.600 -0.075 0.000 0.984 240 E CA 1.119 57.485 56.400 -0.057 0.000 0.806 240 E CB -1.021 28.662 29.700 -0.028 0.000 0.750 240 E HN 0.109 nan 8.360 nan 0.000 0.458 241 D N 0.966 121.319 120.400 -0.079 0.000 2.123 241 D HA -0.135 4.504 4.640 -0.001 0.000 0.196 241 D C 2.163 178.365 176.300 -0.163 0.000 0.992 241 D CA 1.296 55.229 54.000 -0.111 0.000 0.833 241 D CB -0.203 40.535 40.800 -0.103 0.000 0.954 241 D HN 0.131 nan 8.370 nan 0.000 0.455 242 V N 1.526 121.339 119.914 -0.169 0.000 2.261 242 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 242 V C 2.444 178.414 176.094 -0.207 0.000 1.047 242 V CA 1.082 63.261 62.300 -0.200 0.000 1.015 242 V CB -0.308 31.373 31.823 -0.237 0.000 0.642 242 V HN 0.176 nan 8.190 nan 0.000 0.446 243 I N -0.133 120.308 120.570 -0.215 0.000 2.252 243 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 243 I C 2.412 178.497 176.117 -0.053 0.000 1.102 243 I CA 1.598 62.790 61.300 -0.180 0.000 1.385 243 I CB -1.341 36.572 38.000 -0.145 0.000 1.064 243 I HN 0.346 nan 8.210 nan 0.000 0.414 244 K N 0.942 121.314 120.400 -0.048 0.000 2.103 244 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 244 K C 2.204 178.795 176.600 -0.015 0.000 1.048 244 K CA 1.676 57.953 56.287 -0.017 0.000 0.930 244 K CB -0.143 32.335 32.500 -0.036 0.000 0.716 244 K HN 0.332 nan 8.250 nan 0.000 0.444 245 A N 0.919 123.704 122.820 -0.059 0.000 1.969 245 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 245 A C 1.970 179.564 177.584 0.016 0.000 1.169 245 A CA 1.030 53.034 52.037 -0.054 0.000 0.635 245 A CB -0.412 18.508 19.000 -0.133 0.000 0.810 245 A HN 0.178 nan 8.150 nan 0.000 0.445 246 L N -0.807 120.434 121.223 0.029 0.000 2.362 246 L HA -0.118 4.221 4.340 -0.001 0.000 0.219 246 L C 2.943 180.006 176.870 0.322 0.000 1.134 246 L CA 0.536 55.450 54.840 0.122 0.000 0.807 246 L CB -0.534 41.520 42.059 -0.010 0.000 0.927 246 L HN 0.448 nan 8.230 nan 0.000 0.447 247 A N 0.900 123.875 122.820 0.258 0.000 1.841 247 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 247 A C 0.951 178.608 177.584 0.122 0.000 1.199 247 A CA 1.632 53.823 52.037 0.258 0.000 0.621 247 A CB -0.857 18.213 19.000 0.117 0.000 0.835 247 A HN 0.529 nan 8.150 nan 0.000 0.445 248 D N 0.000 120.442 120.400 0.071 0.000 6.856 248 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 248 D CA 0.000 54.015 54.000 0.025 0.000 0.868 248 D CB 0.000 40.809 40.800 0.015 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683