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 3q09_1_K 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 0.000 176.667 176.600 0.111 0.000 0.988 8 K CA 0.000 56.325 56.287 0.063 0.000 0.838 8 K CB 0.000 32.526 32.500 0.043 0.000 1.064 9 I N 1.655 122.283 120.570 0.097 0.000 2.512 9 I HA 0.288 4.458 4.170 -0.001 0.000 0.287 9 I C -0.917 175.234 176.117 0.058 0.000 1.069 9 I CA -0.591 60.779 61.300 0.117 0.000 1.056 9 I CB 1.931 39.972 38.000 0.068 0.000 1.229 9 I HN 0.342 nan 8.210 nan 0.000 0.429 10 E N 5.450 125.689 120.200 0.066 0.000 2.166 10 E HA 0.306 4.656 4.350 -0.001 0.000 0.275 10 E C 0.482 177.090 176.600 0.014 0.000 0.941 10 E CA -0.597 55.823 56.400 0.033 0.000 0.784 10 E CB 2.830 32.554 29.700 0.040 0.000 1.115 10 E HN 0.527 nan 8.360 nan 0.000 0.399 11 R N 2.669 123.165 120.500 -0.007 0.000 2.103 11 R HA -0.165 4.175 4.340 -0.001 0.000 0.242 11 R C 1.891 178.187 176.300 -0.006 0.000 1.142 11 R CA 2.127 58.214 56.100 -0.021 0.000 0.960 11 R CB -0.510 29.775 30.300 -0.025 0.000 0.858 11 R HN 0.705 nan 8.270 nan 0.000 0.439 12 G N -0.878 107.926 108.800 0.007 0.000 2.440 12 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 12 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 12 G C 1.288 176.202 174.900 0.024 0.000 1.154 12 G CA 1.369 46.478 45.100 0.015 0.000 0.767 12 G HN 0.387 nan 8.290 nan 0.000 0.552 13 T N 0.394 114.970 114.554 0.036 0.000 2.814 13 T HA 0.092 4.441 4.350 -0.001 0.000 0.254 13 T C 2.280 177.020 174.700 0.068 0.000 1.037 13 T CA 0.582 62.717 62.100 0.058 0.000 1.143 13 T CB -0.062 68.854 68.868 0.080 0.000 0.866 13 T HN 0.185 nan 8.240 nan 0.000 0.431 14 I N 0.866 121.469 120.570 0.054 0.000 2.493 14 I HA -0.018 4.151 4.170 -0.001 0.000 0.254 14 I C 1.689 177.785 176.117 -0.036 0.000 1.160 14 I CA 0.978 62.277 61.300 -0.002 0.000 1.445 14 I CB 0.020 37.919 38.000 -0.168 0.000 1.086 14 I HN 0.213 nan 8.210 nan 0.000 0.433 15 L N -0.351 120.856 121.223 -0.027 0.000 2.376 15 L HA -0.127 4.212 4.340 -0.001 0.000 0.219 15 L C 2.124 178.977 176.870 -0.029 0.000 1.133 15 L CA 0.906 55.727 54.840 -0.033 0.000 0.816 15 L CB -0.465 41.580 42.059 -0.023 0.000 0.933 15 L HN 0.181 nan 8.230 nan 0.000 0.449 16 T N -1.691 112.861 114.554 -0.003 0.000 3.037 16 T HA 0.046 4.396 4.350 -0.001 0.000 0.252 16 T C 0.816 175.521 174.700 0.008 0.000 1.073 16 T CA 0.289 62.393 62.100 0.007 0.000 1.091 16 T CB 0.251 69.134 68.868 0.024 0.000 0.935 16 T HN 0.228 nan 8.240 nan 0.000 0.488 17 Q N 1.665 121.478 119.800 0.021 0.000 2.214 17 Q HA 0.347 4.686 4.340 -0.001 0.000 0.251 17 Q C -2.519 173.492 176.000 0.018 0.000 0.936 17 Q CA -2.401 53.428 55.803 0.044 0.000 0.894 17 Q CB 1.624 30.433 28.738 0.118 0.000 1.252 17 Q HN 0.178 nan 8.270 nan 0.000 0.448 18 P HA 0.100 nan 4.420 nan 0.000 0.276 18 P C -0.071 177.226 177.300 -0.004 0.000 1.244 18 P CA 0.188 63.280 63.100 -0.014 0.000 0.801 18 P CB 0.804 32.494 31.700 -0.018 0.000 1.006 19 G N -0.158 108.604 108.800 -0.063 0.000 2.149 19 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.235 19 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.235 19 G C -0.313 174.500 174.900 -0.145 0.000 1.018 19 G CA -0.201 44.837 45.100 -0.104 0.000 0.728 19 G HN 0.522 nan 8.290 nan 0.000 0.508 20 V N 0.698 120.517 119.914 -0.158 0.000 2.417 20 V HA 0.681 4.800 4.120 -0.001 0.000 0.291 20 V C 0.257 176.273 176.094 -0.129 0.000 1.024 20 V CA -0.908 61.338 62.300 -0.089 0.000 0.861 20 V CB 1.223 33.026 31.823 -0.032 0.000 0.985 20 V HN 0.239 nan 8.190 nan 0.000 0.436 21 F N 2.495 122.507 119.950 0.103 0.000 2.384 21 F HA 0.646 5.172 4.527 -0.001 0.000 0.338 21 F C 1.010 176.845 175.800 0.058 0.000 1.103 21 F CA -0.137 57.929 58.000 0.110 0.000 1.157 21 F CB 1.268 40.300 39.000 0.053 0.000 1.167 21 F HN 0.527 nan 8.300 nan 0.000 0.529 22 G N 2.031 110.927 108.800 0.160 0.000 2.557 22 G HA2 0.565 4.525 3.960 -0.001 0.000 0.310 22 G HA3 0.565 4.525 3.960 -0.001 0.000 0.310 22 G C -1.773 173.050 174.900 -0.128 0.000 1.328 22 G CA -0.582 44.360 45.100 -0.263 0.000 0.945 22 G HN 0.483 nan 8.290 nan 0.000 0.494 23 V N 2.953 122.754 119.914 -0.188 0.000 2.357 23 V HA 0.456 4.576 4.120 -0.001 0.000 0.284 23 V C -0.818 175.181 176.094 -0.159 0.000 1.018 23 V CA -0.649 61.619 62.300 -0.053 0.000 0.841 23 V CB 0.917 32.731 31.823 -0.016 0.000 0.991 23 V HN 0.604 nan 8.190 nan 0.000 0.437 24 F N 2.629 122.586 119.950 0.011 0.000 2.404 24 F HA 0.589 5.115 4.527 -0.001 0.000 0.354 24 F C 0.642 176.516 175.800 0.123 0.000 1.122 24 F CA -0.334 57.732 58.000 0.110 0.000 1.080 24 F CB 1.950 40.982 39.000 0.053 0.000 1.131 24 F HN 0.382 nan 8.300 nan 0.000 0.471 25 T N 3.773 118.545 114.554 0.363 0.000 2.930 25 T HA 0.389 4.739 4.350 -0.001 0.000 0.313 25 T C -0.364 174.490 174.700 0.257 0.000 1.019 25 T CA -0.738 61.490 62.100 0.213 0.000 1.004 25 T CB 0.758 69.731 68.868 0.174 0.000 0.987 25 T HN 0.190 nan 8.240 nan 0.000 0.456 26 M N 3.650 123.288 119.600 0.064 0.000 2.120 26 M HA 0.510 4.989 4.480 -0.001 0.000 0.354 26 M C -0.850 175.344 176.300 -0.177 0.000 1.287 26 M CA -0.538 54.788 55.300 0.043 0.000 1.103 26 M CB -0.404 32.193 32.600 -0.006 0.000 1.623 26 M HN 0.478 nan 8.290 nan 0.000 0.471 27 F N 2.201 121.990 119.950 -0.270 0.000 2.508 27 F HA 0.578 5.105 4.527 -0.001 0.000 0.325 27 F C 0.178 175.745 175.800 -0.389 0.000 1.090 27 F CA -0.765 57.015 58.000 -0.367 0.000 0.945 27 F CB 1.603 40.126 39.000 -0.794 0.000 1.156 27 F HN 0.357 nan 8.300 nan 0.000 0.463 28 K N 4.404 124.859 120.400 0.092 0.000 2.376 28 K HA 0.557 4.876 4.320 -0.001 0.000 0.257 28 K C -1.348 175.329 176.600 0.128 0.000 0.939 28 K CA -0.603 55.702 56.287 0.030 0.000 0.809 28 K CB 1.154 33.571 32.500 -0.139 0.000 1.121 28 K HN 0.674 nan 8.250 nan 0.000 0.425 29 L N 4.655 125.936 121.223 0.097 0.000 2.455 29 L HA 0.230 4.570 4.340 -0.001 0.000 0.272 29 L C 0.903 177.843 176.870 0.117 0.000 1.174 29 L CA -0.111 54.760 54.840 0.051 0.000 0.869 29 L CB 0.417 42.407 42.059 -0.115 0.000 1.130 29 L HN 0.548 nan 8.230 nan 0.000 0.474 30 R N 3.875 124.468 120.500 0.154 0.000 2.641 30 R HA 0.103 4.442 4.340 -0.001 0.000 0.269 30 R C -1.430 174.993 176.300 0.204 0.000 1.074 30 R CA -1.442 54.762 56.100 0.173 0.000 1.133 30 R CB 0.392 30.792 30.300 0.166 0.000 1.029 30 R HN 0.361 nan 8.270 nan 0.000 0.488 31 P HA -0.161 nan 4.420 nan 0.000 0.218 31 P C 0.210 177.610 177.300 0.167 0.000 1.148 31 P CA 1.209 64.402 63.100 0.154 0.000 0.822 31 P CB 0.095 31.859 31.700 0.107 0.000 0.784 32 D N -1.731 118.765 120.400 0.161 0.000 2.371 32 D HA -0.174 4.465 4.640 -0.001 0.000 0.234 32 D C 1.561 177.976 176.300 0.192 0.000 1.049 32 D CA 0.103 54.186 54.000 0.138 0.000 0.907 32 D CB -1.233 39.627 40.800 0.098 0.000 0.891 32 D HN 0.398 nan 8.370 nan 0.000 0.531 33 W N 1.852 123.182 121.300 0.048 0.000 2.425 33 W HA -0.073 4.587 4.660 -0.001 0.000 0.277 33 W C 0.537 177.075 176.519 0.032 0.000 1.231 33 W CA 0.384 57.756 57.345 0.045 0.000 1.248 33 W CB -0.018 29.483 29.460 0.069 0.000 1.117 33 W HN -0.098 nan 8.180 nan 0.000 0.568 34 N N 0.960 119.673 118.700 0.021 0.000 2.550 34 N HA -0.089 4.651 4.740 -0.001 0.000 0.186 34 N C 0.951 176.388 175.510 -0.123 0.000 1.110 34 N CA 1.080 54.074 53.050 -0.094 0.000 0.912 34 N CB -0.188 38.305 38.487 0.011 0.000 0.968 34 N HN 0.325 nan 8.380 nan 0.000 0.448 35 K N -0.195 120.149 120.400 -0.093 0.000 2.402 35 K HA 0.212 4.532 4.320 -0.001 0.000 0.204 35 K C -0.224 176.312 176.600 -0.107 0.000 1.056 35 K CA -0.108 56.131 56.287 -0.080 0.000 1.069 35 K CB 1.328 33.812 32.500 -0.026 0.000 0.888 35 K HN -0.153 nan 8.250 nan 0.000 0.546 36 V N 4.152 123.962 119.914 -0.173 0.000 2.540 36 V HA 0.016 4.136 4.120 -0.001 0.000 0.297 36 V C -2.264 173.694 176.094 -0.226 0.000 1.024 36 V CA -1.179 61.003 62.300 -0.197 0.000 1.105 36 V CB 0.335 31.994 31.823 -0.274 0.000 0.938 36 V HN 0.072 nan 8.190 nan 0.000 0.482 37 P HA -0.016 nan 4.420 nan 0.000 0.257 37 P C -0.111 177.093 177.300 -0.159 0.000 1.189 37 P CA 0.287 63.311 63.100 -0.128 0.000 0.780 37 P CB 0.278 31.928 31.700 -0.084 0.000 0.772 38 V N 3.985 123.795 119.914 -0.173 0.000 2.644 38 V HA 0.070 4.190 4.120 -0.001 0.000 0.303 38 V C 1.110 177.137 176.094 -0.112 0.000 1.058 38 V CA 2.150 64.352 62.300 -0.164 0.000 1.228 38 V CB -0.794 30.949 31.823 -0.132 0.000 0.861 38 V HN 0.921 nan 8.190 nan 0.000 0.484 39 A N 4.004 126.762 122.820 -0.103 0.000 2.137 39 A HA -0.156 4.164 4.320 -0.001 0.000 0.199 39 A C 1.660 179.207 177.584 -0.063 0.000 0.864 39 A CA 0.751 52.747 52.037 -0.068 0.000 1.429 39 A CB -1.684 17.283 19.000 -0.056 0.000 1.284 39 A HN 0.779 nan 8.150 nan 0.000 0.671 40 E N 0.162 120.315 120.200 -0.077 0.000 2.153 40 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 40 E C 2.066 178.621 176.600 -0.076 0.000 0.988 40 E CA 1.329 57.690 56.400 -0.065 0.000 0.811 40 E CB -0.065 29.594 29.700 -0.067 0.000 0.746 40 E HN 0.625 nan 8.360 nan 0.000 0.466 41 R N -0.040 120.361 120.500 -0.164 0.000 2.115 41 R HA -0.015 4.325 4.340 -0.001 0.000 0.226 41 R C 2.153 178.424 176.300 -0.047 0.000 1.100 41 R CA 0.807 56.774 56.100 -0.222 0.000 0.980 41 R CB 0.195 30.213 30.300 -0.471 0.000 0.875 41 R HN -0.088 nan 8.270 nan 0.000 0.445 42 K N -0.789 119.579 120.400 -0.054 0.000 2.296 42 K HA 0.043 4.362 4.320 -0.001 0.000 0.200 42 K C 1.609 178.210 176.600 0.001 0.000 1.048 42 K CA 1.041 57.316 56.287 -0.020 0.000 0.966 42 K CB 0.209 32.689 32.500 -0.033 0.000 0.754 42 K HN 0.245 nan 8.250 nan 0.000 0.466 43 G N 0.261 109.062 108.800 0.002 0.000 3.042 43 G HA2 0.101 4.060 3.960 -0.001 0.000 0.212 43 G HA3 0.101 4.060 3.960 -0.001 0.000 0.212 43 G C 1.412 176.330 174.900 0.030 0.000 1.166 43 G CA 0.519 45.625 45.100 0.010 0.000 0.767 43 G HN 0.237 nan 8.290 nan 0.000 0.546 44 A N 1.176 124.033 122.820 0.061 0.000 1.930 44 A HA 0.302 4.621 4.320 -0.001 0.000 0.217 44 A C 2.744 180.362 177.584 0.056 0.000 1.175 44 A CA 1.940 54.030 52.037 0.088 0.000 0.627 44 A CB -0.568 18.554 19.000 0.203 0.000 0.815 44 A HN 0.602 nan 8.150 nan 0.000 0.443 45 A N 0.016 122.860 122.820 0.041 0.000 1.865 45 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 45 A C 1.974 179.569 177.584 0.019 0.000 1.191 45 A CA 2.207 54.252 52.037 0.013 0.000 0.623 45 A CB -0.602 18.395 19.000 -0.005 0.000 0.826 45 A HN 0.542 nan 8.150 nan 0.000 0.444 46 E N -0.047 120.163 120.200 0.018 0.000 2.204 46 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 46 E C 1.926 178.544 176.600 0.029 0.000 0.990 46 E CA 1.619 58.029 56.400 0.018 0.000 0.821 46 E CB -0.199 29.507 29.700 0.011 0.000 0.750 46 E HN 0.736 nan 8.360 nan 0.000 0.477 47 E N -0.595 119.625 120.200 0.033 0.000 2.046 47 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 47 E C 1.999 178.636 176.600 0.061 0.000 0.982 47 E CA 1.146 57.567 56.400 0.035 0.000 0.800 47 E CB 0.076 29.788 29.700 0.020 0.000 0.756 47 E HN 0.203 nan 8.360 nan 0.000 0.449 48 V N 1.787 121.753 119.914 0.087 0.000 2.392 48 V HA -0.268 3.852 4.120 -0.001 0.000 0.249 48 V C 2.515 178.700 176.094 0.152 0.000 1.059 48 V CA 1.910 64.305 62.300 0.158 0.000 1.051 48 V CB -0.479 31.461 31.823 0.194 0.000 0.658 48 V HN 0.270 nan 8.190 nan 0.000 0.455 49 K N 0.005 120.461 120.400 0.094 0.000 2.020 49 K HA -0.258 4.062 4.320 -0.001 0.000 0.212 49 K C 2.274 178.928 176.600 0.090 0.000 1.050 49 K CA 1.936 58.269 56.287 0.076 0.000 0.929 49 K CB -0.186 32.337 32.500 0.039 0.000 0.714 49 K HN 0.360 nan 8.250 nan 0.000 0.443 50 K N 0.395 120.841 120.400 0.075 0.000 2.209 50 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 50 K C 2.017 178.682 176.600 0.109 0.000 1.048 50 K CA 0.687 57.016 56.287 0.071 0.000 0.940 50 K CB -0.057 32.470 32.500 0.045 0.000 0.729 50 K HN 0.055 nan 8.250 nan 0.000 0.451 51 L N 1.236 122.548 121.223 0.149 0.000 2.023 51 L HA -0.103 4.236 4.340 -0.001 0.000 0.205 51 L C 1.833 178.958 176.870 0.425 0.000 1.073 51 L CA 1.499 56.476 54.840 0.227 0.000 0.745 51 L CB -0.240 41.908 42.059 0.148 0.000 0.900 51 L HN 0.105 nan 8.230 nan 0.000 0.435 52 I N -0.414 120.400 120.570 0.407 0.000 2.194 52 I HA -0.333 3.837 4.170 -0.001 0.000 0.246 52 I C 2.266 178.494 176.117 0.186 0.000 1.093 52 I CA 1.586 63.078 61.300 0.321 0.000 1.355 52 I CB -0.434 37.675 38.000 0.182 0.000 1.046 52 I HN 0.372 nan 8.210 nan 0.000 0.413 53 E N 0.542 120.822 120.200 0.133 0.000 2.204 53 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 53 E C 2.094 178.733 176.600 0.065 0.000 0.989 53 E CA 0.749 57.195 56.400 0.077 0.000 0.824 53 E CB -0.059 29.671 29.700 0.050 0.000 0.756 53 E HN 0.383 nan 8.360 nan 0.000 0.477 54 K N 0.399 120.850 120.400 0.085 0.000 2.155 54 K HA -0.110 4.209 4.320 -0.001 0.000 0.203 54 K C 0.586 177.115 176.600 -0.118 0.000 1.052 54 K CA 1.052 57.321 56.287 -0.031 0.000 0.948 54 K CB 0.111 32.572 32.500 -0.065 0.000 0.728 54 K HN 0.198 nan 8.250 nan 0.000 0.448 55 H N -0.253 118.881 119.070 0.106 0.000 2.488 55 H HA 0.207 4.762 4.556 -0.001 0.000 0.294 55 H C 0.716 176.046 175.328 0.003 0.000 1.088 55 H CA -0.244 55.851 56.048 0.080 0.000 1.086 55 H CB 0.748 30.606 29.762 0.160 0.000 1.569 55 H HN 0.082 nan 8.280 nan 0.000 0.548 56 K N 0.299 120.745 120.400 0.077 0.000 2.107 56 K HA -0.193 4.126 4.320 -0.001 0.000 0.211 56 K C 0.388 177.007 176.600 0.032 0.000 1.049 56 K CA 1.799 58.106 56.287 0.034 0.000 0.927 56 K CB 0.135 32.649 32.500 0.023 0.000 0.714 56 K HN 0.326 nan 8.250 nan 0.000 0.452 57 D N -1.185 119.244 120.400 0.049 0.000 2.440 57 D HA 0.069 4.709 4.640 -0.001 0.000 0.216 57 D C 0.561 176.912 176.300 0.085 0.000 1.150 57 D CA 0.130 54.165 54.000 0.059 0.000 0.832 57 D CB 0.392 41.218 40.800 0.045 0.000 0.992 57 D HN 0.172 nan 8.370 nan 0.000 0.502 58 N N -0.376 118.383 118.700 0.098 0.000 2.612 58 N HA 0.050 4.790 4.740 -0.001 0.000 0.224 58 N C 0.698 176.228 175.510 0.034 0.000 1.051 58 N CA 0.446 53.566 53.050 0.117 0.000 0.889 58 N CB 1.367 39.984 38.487 0.216 0.000 1.449 58 N HN 0.075 nan 8.380 nan 0.000 0.442 59 V N -0.866 119.016 119.914 -0.054 0.000 3.102 59 V HA 0.640 4.760 4.120 -0.001 0.000 0.312 59 V C -0.845 175.103 176.094 -0.242 0.000 1.135 59 V CA -1.201 60.977 62.300 -0.202 0.000 1.022 59 V CB 2.422 34.028 31.823 -0.361 0.000 1.056 59 V HN -0.038 nan 8.190 nan 0.000 0.436 60 L N 2.698 123.766 121.223 -0.257 0.000 2.282 60 L HA 0.760 5.100 4.340 -0.001 0.000 0.288 60 L C -0.418 176.277 176.870 -0.293 0.000 1.033 60 L CA 0.036 54.737 54.840 -0.231 0.000 0.807 60 L CB 1.403 43.354 42.059 -0.180 0.000 1.209 60 L HN 0.679 nan 8.230 nan 0.000 0.423 61 V N 4.305 124.049 119.914 -0.284 0.000 2.483 61 V HA 0.560 4.679 4.120 -0.001 0.000 0.295 61 V C -0.672 175.305 176.094 -0.195 0.000 1.035 61 V CA -0.702 61.437 62.300 -0.268 0.000 0.896 61 V CB 1.690 33.328 31.823 -0.308 0.000 0.986 61 V HN 0.689 nan 8.190 nan 0.000 0.447 62 D N 3.215 123.489 120.400 -0.210 0.000 2.780 62 D HA 0.561 5.201 4.640 -0.001 0.000 0.242 62 D C -1.331 174.536 176.300 -0.722 0.000 1.135 62 D CA -0.359 53.372 54.000 -0.450 0.000 0.859 62 D CB 2.935 43.487 40.800 -0.412 0.000 1.530 62 D HN 0.272 nan 8.370 nan 0.000 0.493 63 L N 2.824 123.465 121.223 -0.969 0.000 2.365 63 L HA 0.502 4.842 4.340 -0.001 0.000 0.273 63 L C -1.752 174.485 176.870 -1.056 0.000 1.000 63 L CA -0.615 53.580 54.840 -1.075 0.000 0.819 63 L CB 1.225 42.763 42.059 -0.868 0.000 1.284 63 L HN 0.273 nan 8.230 nan 0.000 0.418 64 Y N 4.156 124.128 120.300 -0.547 0.000 2.512 64 Y HA 0.618 5.168 4.550 -0.001 0.000 0.348 64 Y C -0.745 175.068 175.900 -0.146 0.000 0.990 64 Y CA -0.991 56.872 58.100 -0.395 0.000 1.033 64 Y CB 1.942 39.948 38.460 -0.756 0.000 1.259 64 Y HN 0.463 nan 8.280 nan 0.000 0.461 65 L N 2.599 123.947 121.223 0.209 0.000 2.276 65 L HA 0.499 4.839 4.340 -0.001 0.000 0.286 65 L C 0.626 177.652 176.870 0.261 0.000 1.024 65 L CA 0.191 55.159 54.840 0.213 0.000 0.826 65 L CB 0.911 43.064 42.059 0.156 0.000 1.211 65 L HN 0.876 nan 8.230 nan 0.000 0.422 66 T N 0.579 115.299 114.554 0.277 0.000 2.985 66 T HA 0.180 4.530 4.350 -0.001 0.000 0.254 66 T C 0.984 175.779 174.700 0.158 0.000 1.021 66 T CA -0.295 61.945 62.100 0.234 0.000 0.957 66 T CB -0.179 68.847 68.868 0.264 0.000 1.047 66 T HN 0.496 nan 8.240 nan 0.000 0.511 67 R N 1.424 122.020 120.500 0.161 0.000 2.485 67 R HA 0.308 4.647 4.340 -0.001 0.000 0.304 67 R C 1.456 177.814 176.300 0.095 0.000 0.934 67 R CA 1.632 57.803 56.100 0.119 0.000 1.102 67 R CB -0.627 29.750 30.300 0.127 0.000 0.906 67 R HN 0.574 nan 8.270 nan 0.000 0.407 68 G N 3.174 112.016 108.800 0.069 0.000 2.194 68 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.236 68 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.236 68 G C 0.387 175.318 174.900 0.052 0.000 0.987 68 G CA 0.227 45.361 45.100 0.058 0.000 0.635 68 G HN 0.574 nan 8.290 nan 0.000 0.520 69 L N -0.319 120.939 121.223 0.059 0.000 2.966 69 L HA 0.446 4.786 4.340 -0.001 0.000 0.262 69 L C 0.097 176.980 176.870 0.021 0.000 1.165 69 L CA 0.087 54.954 54.840 0.044 0.000 0.978 69 L CB 0.584 42.685 42.059 0.070 0.000 1.337 69 L HN 0.045 nan 8.230 nan 0.000 0.563 70 E N -0.588 119.622 120.200 0.017 0.000 2.290 70 E HA 0.253 4.603 4.350 -0.001 0.000 0.274 70 E C 0.146 176.718 176.600 -0.045 0.000 0.889 70 E CA -0.112 56.279 56.400 -0.016 0.000 0.760 70 E CB 2.164 31.857 29.700 -0.010 0.000 1.206 70 E HN -0.134 nan 8.360 nan 0.000 0.419 71 T N 1.138 115.652 114.554 -0.066 0.000 2.746 71 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 71 T C 0.965 175.552 174.700 -0.188 0.000 1.039 71 T CA 1.408 63.449 62.100 -0.099 0.000 1.142 71 T CB -0.027 68.792 68.868 -0.083 0.000 0.866 71 T HN 0.379 nan 8.240 nan 0.000 0.444 72 N N 0.961 119.540 118.700 -0.200 0.000 2.275 72 N HA 0.231 4.971 4.740 -0.001 0.000 0.236 72 N C -0.648 174.675 175.510 -0.312 0.000 1.154 72 N CA -0.325 52.507 53.050 -0.363 0.000 0.866 72 N CB 0.650 38.993 38.487 -0.241 0.000 1.093 72 N HN 0.324 nan 8.380 nan 0.000 0.515 73 S N -1.847 113.744 115.700 -0.180 0.000 2.567 73 S HA 0.315 4.785 4.470 -0.001 0.000 0.270 73 S C -0.729 173.865 174.600 -0.011 0.000 1.152 73 S CA -0.849 57.292 58.200 -0.099 0.000 0.835 73 S CB 1.985 65.172 63.200 -0.022 0.000 1.115 73 S HN -0.147 nan 8.310 nan 0.000 0.459 74 D N -0.062 120.358 120.400 0.033 0.000 2.422 74 D HA 0.319 4.959 4.640 -0.001 0.000 0.218 74 D C 0.182 176.690 176.300 0.345 0.000 1.047 74 D CA 1.000 55.107 54.000 0.178 0.000 0.885 74 D CB 0.423 41.369 40.800 0.244 0.000 1.035 74 D HN 0.588 nan 8.370 nan 0.000 0.502 75 F N -0.001 120.049 119.950 0.167 0.000 2.779 75 F HA 0.613 5.139 4.527 -0.001 0.000 0.316 75 F C -1.698 174.316 175.800 0.356 0.000 1.164 75 F CA -1.796 56.304 58.000 0.166 0.000 0.924 75 F CB 0.943 39.931 39.000 -0.020 0.000 1.348 75 F HN -0.210 nan 8.300 nan 0.000 0.467 76 F N -0.497 119.607 119.950 0.257 0.000 2.654 76 F HA 0.806 5.332 4.527 -0.001 0.000 0.308 76 F C -2.329 173.609 175.800 0.229 0.000 1.108 76 F CA -1.924 56.227 58.000 0.251 0.000 0.957 76 F CB 1.138 40.281 39.000 0.238 0.000 1.309 76 F HN 0.506 nan 8.300 nan 0.000 0.446 77 F N 1.970 122.107 119.950 0.312 0.000 2.432 77 F HA 0.676 5.202 4.527 -0.001 0.000 0.329 77 F C 0.161 176.018 175.800 0.094 0.000 1.076 77 F CA -0.594 57.446 58.000 0.068 0.000 1.018 77 F CB 1.772 40.801 39.000 0.048 0.000 1.201 77 F HN 0.662 nan 8.300 nan 0.000 0.489 78 R N 3.702 124.262 120.500 0.100 0.000 2.476 78 R HA 0.523 4.862 4.340 -0.001 0.000 0.305 78 R C -1.920 174.216 176.300 -0.272 0.000 0.965 78 R CA -0.553 55.369 56.100 -0.296 0.000 0.867 78 R CB 0.775 30.869 30.300 -0.344 0.000 1.176 78 R HN 0.493 nan 8.270 nan 0.000 0.447 79 I N 3.636 123.997 120.570 -0.347 0.000 2.378 79 I HA 0.318 4.487 4.170 -0.001 0.000 0.291 79 I C -0.687 175.267 176.117 -0.271 0.000 0.992 79 I CA -1.046 60.084 61.300 -0.283 0.000 1.154 79 I CB 1.534 39.405 38.000 -0.215 0.000 1.315 79 I HN 0.627 nan 8.210 nan 0.000 0.448 80 N N 4.428 122.990 118.700 -0.230 0.000 2.392 80 N HA 0.747 5.487 4.740 -0.001 0.000 0.283 80 N C -0.645 174.766 175.510 -0.165 0.000 1.003 80 N CA -0.325 52.635 53.050 -0.151 0.000 0.892 80 N CB 2.213 40.623 38.487 -0.130 0.000 1.193 80 N HN 0.763 nan 8.380 nan 0.000 0.487 81 A N 1.155 123.935 122.820 -0.066 0.000 2.479 81 A HA 0.484 4.803 4.320 -0.001 0.000 0.296 81 A C -0.747 176.849 177.584 0.020 0.000 1.121 81 A CA -0.488 51.510 52.037 -0.065 0.000 0.743 81 A CB 0.544 19.547 19.000 0.006 0.000 1.323 81 A HN 0.705 nan 8.150 nan 0.000 0.415 82 Y N -0.272 120.134 120.300 0.176 0.000 2.490 82 Y HA 0.163 4.713 4.550 -0.001 0.000 0.285 82 Y C 0.448 176.520 175.900 0.286 0.000 1.117 82 Y CA 0.874 59.107 58.100 0.221 0.000 1.262 82 Y CB 0.463 38.994 38.460 0.119 0.000 1.043 82 Y HN 0.629 nan 8.280 nan 0.000 0.553 83 D N -0.481 120.073 120.400 0.257 0.000 2.421 83 D HA 0.165 4.805 4.640 -0.001 0.000 0.254 83 D C 0.699 176.892 176.300 -0.180 0.000 1.238 83 D CA -0.251 53.775 54.000 0.044 0.000 0.919 83 D CB 0.937 41.777 40.800 0.068 0.000 1.152 83 D HN -0.034 nan 8.370 nan 0.000 0.552 84 L N 4.170 125.016 121.223 -0.628 0.000 2.064 84 L HA -0.193 4.147 4.340 -0.001 0.000 0.216 84 L C 2.064 178.788 176.870 -0.243 0.000 1.077 84 L CA 2.642 57.127 54.840 -0.592 0.000 0.766 84 L CB -0.442 41.121 42.059 -0.827 0.000 0.890 84 L HN 0.551 nan 8.230 nan 0.000 0.435 85 A N -0.897 121.817 122.820 -0.177 0.000 1.917 85 A HA -0.300 4.020 4.320 -0.001 0.000 0.219 85 A C 2.328 179.892 177.584 -0.034 0.000 1.182 85 A CA 2.293 54.282 52.037 -0.081 0.000 0.633 85 A CB -0.582 18.387 19.000 -0.052 0.000 0.819 85 A HN 0.567 nan 8.150 nan 0.000 0.448 86 K N -0.578 119.811 120.400 -0.018 0.000 2.211 86 K HA 0.034 4.354 4.320 -0.001 0.000 0.203 86 K C 2.257 178.868 176.600 0.019 0.000 1.050 86 K CA 0.868 57.175 56.287 0.034 0.000 0.945 86 K CB -0.259 32.280 32.500 0.065 0.000 0.732 86 K HN 0.467 nan 8.250 nan 0.000 0.451 87 A N 1.465 124.271 122.820 -0.023 0.000 1.898 87 A HA -0.231 4.089 4.320 -0.001 0.000 0.216 87 A C 2.157 179.747 177.584 0.010 0.000 1.181 87 A CA 1.344 53.368 52.037 -0.021 0.000 0.620 87 A CB -0.469 18.503 19.000 -0.047 0.000 0.819 87 A HN 0.336 nan 8.150 nan 0.000 0.442 88 Q N -0.562 119.229 119.800 -0.016 0.000 2.061 88 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 88 Q C 2.024 178.022 176.000 -0.002 0.000 0.984 88 Q CA 2.311 58.108 55.803 -0.010 0.000 0.846 88 Q CB -0.368 28.354 28.738 -0.026 0.000 0.902 88 Q HN 0.594 nan 8.270 nan 0.000 0.421 89 T N 0.797 115.357 114.554 0.010 0.000 2.720 89 T HA -0.188 4.162 4.350 -0.001 0.000 0.268 89 T C 1.304 175.982 174.700 -0.035 0.000 1.037 89 T CA 1.440 63.555 62.100 0.025 0.000 1.144 89 T CB -0.505 68.417 68.868 0.089 0.000 0.864 89 T HN 0.373 nan 8.240 nan 0.000 0.444 90 F N 1.561 121.362 119.950 -0.247 0.000 2.102 90 F HA -0.103 4.424 4.527 -0.001 0.000 0.298 90 F C 2.179 177.822 175.800 -0.261 0.000 1.105 90 F CA 1.259 58.967 58.000 -0.487 0.000 1.239 90 F CB -0.305 38.359 39.000 -0.558 0.000 0.991 90 F HN -0.020 nan 8.300 nan 0.000 0.474 91 M N -0.021 119.496 119.600 -0.139 0.000 2.099 91 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 91 M C 2.381 178.638 176.300 -0.072 0.000 1.067 91 M CA 1.494 56.728 55.300 -0.110 0.000 1.124 91 M CB -1.423 31.203 32.600 0.044 0.000 1.353 91 M HN 0.142 nan 8.290 nan 0.000 0.410 92 R N 0.338 120.803 120.500 -0.058 0.000 2.103 92 R HA -0.171 4.168 4.340 -0.001 0.000 0.242 92 R C 1.983 178.226 176.300 -0.096 0.000 1.142 92 R CA 1.675 57.751 56.100 -0.041 0.000 0.960 92 R CB -0.048 30.235 30.300 -0.028 0.000 0.858 92 R HN 0.458 nan 8.270 nan 0.000 0.439 93 E N -0.993 119.106 120.200 -0.167 0.000 2.208 93 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 93 E C 1.503 177.944 176.600 -0.266 0.000 0.988 93 E CA 0.698 56.988 56.400 -0.183 0.000 0.828 93 E CB -0.039 29.588 29.700 -0.122 0.000 0.763 93 E HN 0.310 nan 8.360 nan 0.000 0.478 94 F N 1.687 121.319 119.950 -0.531 0.000 2.186 94 F HA -0.066 4.460 4.527 -0.001 0.000 0.299 94 F C 1.823 177.458 175.800 -0.275 0.000 1.090 94 F CA 1.196 58.896 58.000 -0.500 0.000 1.307 94 F CB 0.143 38.717 39.000 -0.709 0.000 1.019 94 F HN -0.228 nan 8.300 nan 0.000 0.489 95 R N -0.394 119.903 120.500 -0.339 0.000 2.339 95 R HA 0.007 4.347 4.340 -0.001 0.000 0.199 95 R C 1.814 177.942 176.300 -0.287 0.000 1.018 95 R CA 0.845 56.754 56.100 -0.318 0.000 1.036 95 R CB -0.350 29.967 30.300 0.028 0.000 0.899 95 R HN 0.218 nan 8.270 nan 0.000 0.473 96 S N -0.427 115.107 115.700 -0.277 0.000 2.503 96 S HA 0.015 4.485 4.470 -0.001 0.000 0.215 96 S C 0.835 175.306 174.600 -0.215 0.000 1.003 96 S CA 0.067 58.154 58.200 -0.189 0.000 0.910 96 S CB 0.496 63.620 63.200 -0.127 0.000 0.790 96 S HN 0.203 nan 8.310 nan 0.000 0.514 97 T N 2.031 116.380 114.554 -0.342 0.000 2.855 97 T HA 0.031 4.381 4.350 -0.001 0.000 0.314 97 T C 1.527 176.079 174.700 -0.246 0.000 1.077 97 T CA 0.506 62.425 62.100 -0.301 0.000 1.095 97 T CB 0.662 69.275 68.868 -0.425 0.000 0.987 97 T HN 0.249 nan 8.240 nan 0.000 0.546 98 T N 2.702 117.187 114.554 -0.115 0.000 2.635 98 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 98 T C 2.146 176.858 174.700 0.020 0.000 1.040 98 T CA 1.849 63.946 62.100 -0.005 0.000 1.156 98 T CB -0.450 68.460 68.868 0.072 0.000 0.863 98 T HN 0.566 nan 8.240 nan 0.000 0.430 99 V N 1.578 121.447 119.914 -0.075 0.000 2.392 99 V HA -0.117 4.003 4.120 -0.001 0.000 0.249 99 V C 2.878 178.751 176.094 -0.367 0.000 1.059 99 V CA 1.882 63.997 62.300 -0.310 0.000 1.051 99 V CB -1.680 29.941 31.823 -0.337 0.000 0.658 99 V HN 0.594 nan 8.190 nan 0.000 0.455 100 G N -0.115 108.299 108.800 -0.642 0.000 2.422 100 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 100 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 100 G C 1.598 176.338 174.900 -0.266 0.000 1.146 100 G CA 0.623 45.268 45.100 -0.759 0.000 0.769 100 G HN 0.508 nan 8.290 nan 0.000 0.547 101 K N 0.018 120.307 120.400 -0.184 0.000 2.442 101 K HA -0.000 4.319 4.320 -0.001 0.000 0.198 101 K C 0.993 177.609 176.600 0.026 0.000 1.042 101 K CA 0.761 57.017 56.287 -0.052 0.000 0.958 101 K CB -0.011 32.469 32.500 -0.032 0.000 0.766 101 K HN 0.297 nan 8.250 nan 0.000 0.474 102 N N -0.483 118.232 118.700 0.025 0.000 2.200 102 N HA 0.128 4.868 4.740 -0.001 0.000 0.224 102 N C -1.105 174.447 175.510 0.070 0.000 1.179 102 N CA -0.269 52.842 53.050 0.101 0.000 0.877 102 N CB 1.519 40.170 38.487 0.273 0.000 1.072 102 N HN 0.017 nan 8.380 nan 0.000 0.519 103 A N 0.202 123.086 122.820 0.106 0.000 2.393 103 A HA 0.493 4.812 4.320 -0.001 0.000 0.306 103 A C -1.434 176.349 177.584 0.333 0.000 1.050 103 A CA -0.796 51.382 52.037 0.235 0.000 0.724 103 A CB 1.250 20.454 19.000 0.339 0.000 1.248 103 A HN -0.020 nan 8.150 nan 0.000 0.424 104 D N 1.196 121.769 120.400 0.289 0.000 2.255 104 D HA 0.368 5.008 4.640 -0.001 0.000 0.249 104 D C -0.023 176.354 176.300 0.129 0.000 1.078 104 D CA -0.060 54.057 54.000 0.196 0.000 0.896 104 D CB 1.788 42.670 40.800 0.136 0.000 1.194 104 D HN 0.179 nan 8.370 nan 0.000 0.429 105 V N 2.703 122.530 119.914 -0.146 0.000 2.470 105 V HA -0.005 4.114 4.120 -0.001 0.000 0.276 105 V C 0.694 176.624 176.094 -0.273 0.000 1.040 105 V CA 0.236 62.274 62.300 -0.438 0.000 1.008 105 V CB 0.327 31.874 31.823 -0.461 0.000 0.990 105 V HN 0.509 nan 8.190 nan 0.000 0.477 106 F N 1.593 121.393 119.950 -0.250 0.000 2.694 106 F HA 0.351 4.878 4.527 -0.001 0.000 0.292 106 F C 1.216 176.937 175.800 -0.132 0.000 1.121 106 F CA 0.274 58.187 58.000 -0.145 0.000 1.352 106 F CB 0.773 39.709 39.000 -0.106 0.000 1.107 106 F HN 0.410 nan 8.300 nan 0.000 0.597 107 E N -0.463 119.723 120.200 -0.024 0.000 2.352 107 E HA 0.330 4.679 4.350 -0.001 0.000 0.280 107 E C -1.250 175.313 176.600 -0.061 0.000 0.930 107 E CA -0.212 56.162 56.400 -0.042 0.000 0.765 107 E CB 2.478 32.165 29.700 -0.022 0.000 1.219 107 E HN -0.198 nan 8.360 nan 0.000 0.434 108 T N 2.451 116.981 114.554 -0.040 0.000 2.886 108 T HA 0.654 5.004 4.350 -0.001 0.000 0.292 108 T C -0.426 174.296 174.700 0.035 0.000 1.012 108 T CA -0.574 61.528 62.100 0.003 0.000 0.982 108 T CB 0.989 69.843 68.868 -0.023 0.000 1.018 108 T HN 0.220 nan 8.240 nan 0.000 0.451 109 L N 2.433 123.717 121.223 0.102 0.000 2.439 109 L HA 0.668 5.007 4.340 -0.001 0.000 0.270 109 L C -0.843 176.121 176.870 0.156 0.000 0.972 109 L CA -1.025 53.868 54.840 0.089 0.000 0.836 109 L CB 2.067 44.134 42.059 0.013 0.000 1.255 109 L HN 0.365 nan 8.230 nan 0.000 0.404 110 V N 1.918 121.899 119.914 0.111 0.000 2.459 110 V HA 0.947 5.067 4.120 -0.001 0.000 0.295 110 V C 0.374 176.563 176.094 0.159 0.000 1.029 110 V CA -0.239 62.144 62.300 0.139 0.000 0.874 110 V CB 1.580 33.470 31.823 0.112 0.000 0.985 110 V HN 0.901 nan 8.190 nan 0.000 0.438 111 G N 2.337 111.264 108.800 0.212 0.000 2.649 111 G HA2 0.629 4.588 3.960 -0.001 0.000 0.290 111 G HA3 0.629 4.588 3.960 -0.001 0.000 0.290 111 G C -2.042 173.041 174.900 0.305 0.000 1.426 111 G CA -0.509 44.740 45.100 0.248 0.000 0.794 111 G HN 0.671 nan 8.290 nan 0.000 0.483 112 V N -0.561 119.511 119.914 0.263 0.000 2.876 112 V HA 0.735 4.855 4.120 -0.001 0.000 0.312 112 V C 0.177 176.381 176.094 0.184 0.000 1.085 112 V CA -0.473 61.868 62.300 0.068 0.000 0.945 112 V CB 2.220 33.833 31.823 -0.349 0.000 1.017 112 V HN 0.899 nan 8.190 nan 0.000 0.428 113 T N 6.526 121.115 114.554 0.058 0.000 2.888 113 T HA 0.324 4.674 4.350 -0.001 0.000 0.301 113 T C -0.321 174.358 174.700 -0.035 0.000 1.001 113 T CA 0.279 62.367 62.100 -0.019 0.000 1.147 113 T CB 0.021 68.818 68.868 -0.117 0.000 0.931 113 T HN 0.676 nan 8.240 nan 0.000 0.541 114 K N 3.338 123.725 120.400 -0.022 0.000 2.444 114 K HA 0.541 4.861 4.320 -0.001 0.000 0.252 114 K C -2.421 174.130 176.600 -0.081 0.000 0.993 114 K CA -2.001 54.202 56.287 -0.140 0.000 0.847 114 K CB 1.220 33.479 32.500 -0.401 0.000 1.340 114 K HN 0.330 nan 8.250 nan 0.000 0.446 115 P HA 0.111 nan 4.420 nan 0.000 0.272 115 P C -0.467 176.810 177.300 -0.038 0.000 1.240 115 P CA -0.360 62.714 63.100 -0.043 0.000 0.791 115 P CB 0.406 32.080 31.700 -0.044 0.000 0.978 116 L N 2.066 123.286 121.223 -0.005 0.000 2.525 116 L HA -0.005 4.334 4.340 -0.001 0.000 0.278 116 L C 1.697 178.539 176.870 -0.047 0.000 1.218 116 L CA 0.230 55.076 54.840 0.010 0.000 0.878 116 L CB -0.290 41.793 42.059 0.039 0.000 1.127 116 L HN 0.350 nan 8.230 nan 0.000 0.492 117 N N 1.187 119.826 118.700 -0.103 0.000 2.432 117 N HA -0.010 4.729 4.740 -0.001 0.000 0.174 117 N C 0.926 176.208 175.510 -0.379 0.000 1.037 117 N CA 0.920 53.784 53.050 -0.310 0.000 0.892 117 N CB 0.343 38.508 38.487 -0.535 0.000 1.049 117 N HN 0.551 nan 8.380 nan 0.000 0.442 118 Y N 0.305 120.644 120.300 0.065 0.000 2.569 118 Y HA 0.352 4.901 4.550 -0.001 0.000 0.278 118 Y C 0.911 176.839 175.900 0.045 0.000 1.130 118 Y CA -0.118 58.013 58.100 0.052 0.000 1.280 118 Y CB 0.301 38.793 38.460 0.053 0.000 1.379 118 Y HN -0.169 nan 8.280 nan 0.000 0.508 119 I N 2.228 122.927 120.570 0.216 0.000 2.320 119 I HA 0.166 4.335 4.170 -0.001 0.000 0.283 119 I C 0.418 176.596 176.117 0.101 0.000 1.086 119 I CA -0.262 61.126 61.300 0.146 0.000 1.539 119 I CB -1.721 36.364 38.000 0.142 0.000 1.504 119 I HN 0.094 nan 8.210 nan 0.000 0.661 120 S N 1.249 116.998 115.700 0.083 0.000 2.687 120 S HA 0.389 4.859 4.470 -0.001 0.000 0.283 120 S C 1.143 175.771 174.600 0.047 0.000 1.170 120 S CA -0.651 57.581 58.200 0.054 0.000 1.008 120 S CB 2.401 65.622 63.200 0.034 0.000 1.026 120 S HN 0.372 nan 8.310 nan 0.000 0.541 121 K N 0.307 120.728 120.400 0.036 0.000 2.113 121 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 121 K C 1.140 177.757 176.600 0.029 0.000 1.047 121 K CA 2.156 58.462 56.287 0.031 0.000 0.928 121 K CB -0.232 32.283 32.500 0.025 0.000 0.716 121 K HN 0.645 nan 8.250 nan 0.000 0.446 122 D N -0.056 120.360 120.400 0.026 0.000 2.120 122 D HA -0.096 4.543 4.640 -0.001 0.000 0.202 122 D C 1.706 178.023 176.300 0.030 0.000 0.972 122 D CA 1.189 55.203 54.000 0.023 0.000 0.837 122 D CB 0.104 40.914 40.800 0.017 0.000 0.989 122 D HN 0.240 nan 8.370 nan 0.000 0.469 123 K N 0.115 120.538 120.400 0.039 0.000 2.137 123 K HA 0.058 4.377 4.320 -0.001 0.000 0.202 123 K C 1.038 177.671 176.600 0.055 0.000 1.052 123 K CA 0.469 56.786 56.287 0.049 0.000 0.961 123 K CB 0.368 32.908 32.500 0.067 0.000 0.741 123 K HN -0.139 nan 8.250 nan 0.000 0.452 124 S N 0.980 116.715 115.700 0.059 0.000 2.407 124 S HA 0.210 4.680 4.470 -0.001 0.000 0.166 124 S C -2.173 172.457 174.600 0.050 0.000 1.445 124 S CA -1.468 56.768 58.200 0.059 0.000 1.260 124 S CB 0.517 63.764 63.200 0.078 0.000 1.401 124 S HN -0.090 nan 8.310 nan 0.000 0.379 125 P HA -0.079 nan 4.420 nan 0.000 0.215 125 P C 1.654 178.975 177.300 0.034 0.000 1.157 125 P CA 1.741 64.862 63.100 0.034 0.000 0.874 125 P CB -0.281 31.435 31.700 0.027 0.000 0.790 126 G N 0.024 108.844 108.800 0.032 0.000 2.404 126 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.215 126 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.215 126 G C 1.774 176.696 174.900 0.036 0.000 1.174 126 G CA 0.448 45.566 45.100 0.030 0.000 0.780 126 G HN 0.209 nan 8.290 nan 0.000 0.537 127 L N 0.602 121.851 121.223 0.043 0.000 2.046 127 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 127 L C 2.747 179.653 176.870 0.060 0.000 1.077 127 L CA 1.114 55.985 54.840 0.053 0.000 0.747 127 L CB -0.404 41.692 42.059 0.062 0.000 0.896 127 L HN 0.301 nan 8.230 nan 0.000 0.432 128 N N 0.439 119.175 118.700 0.060 0.000 2.061 128 N HA -0.252 4.488 4.740 -0.001 0.000 0.193 128 N C 1.848 177.388 175.510 0.051 0.000 1.030 128 N CA 1.726 54.812 53.050 0.059 0.000 0.856 128 N CB 0.084 38.604 38.487 0.054 0.000 1.023 128 N HN 0.343 nan 8.380 nan 0.000 0.424 129 A N 0.537 123.383 122.820 0.042 0.000 1.908 129 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 129 A C 2.397 180.004 177.584 0.038 0.000 1.181 129 A CA 2.041 54.100 52.037 0.037 0.000 0.627 129 A CB -1.440 17.578 19.000 0.030 0.000 0.818 129 A HN 0.514 nan 8.150 nan 0.000 0.445 130 G N -0.261 108.563 108.800 0.040 0.000 2.440 130 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 130 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 130 G C 1.524 176.454 174.900 0.050 0.000 1.154 130 G CA 1.297 46.421 45.100 0.040 0.000 0.767 130 G HN 0.493 nan 8.290 nan 0.000 0.552 131 L N 1.597 122.857 121.223 0.061 0.000 1.961 131 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 131 L C 3.236 180.147 176.870 0.070 0.000 1.072 131 L CA 2.826 57.711 54.840 0.074 0.000 0.749 131 L CB -0.752 41.357 42.059 0.084 0.000 0.889 131 L HN 0.334 nan 8.230 nan 0.000 0.432 132 S N -1.389 114.347 115.700 0.060 0.000 2.419 132 S HA -0.129 4.341 4.470 -0.001 0.000 0.233 132 S C 1.505 176.136 174.600 0.051 0.000 1.016 132 S CA 0.880 59.112 58.200 0.054 0.000 0.974 132 S CB -1.073 62.155 63.200 0.046 0.000 0.786 132 S HN 0.621 nan 8.310 nan 0.000 0.492 133 S N 0.849 116.578 115.700 0.047 0.000 2.519 133 S HA 0.765 5.235 4.470 -0.001 0.000 0.245 133 S C -0.006 174.622 174.600 0.046 0.000 1.152 133 S CA -0.372 57.854 58.200 0.043 0.000 1.175 133 S CB -0.046 63.174 63.200 0.034 0.000 0.829 133 S HN 0.739 nan 8.310 nan 0.000 0.472 134 A N 0.849 123.704 122.820 0.058 0.000 2.354 134 A HA 0.887 5.207 4.320 -0.001 0.000 0.321 134 A C -0.194 177.437 177.584 0.079 0.000 1.125 134 A CA -0.788 51.286 52.037 0.062 0.000 0.799 134 A CB 1.877 20.919 19.000 0.070 0.000 1.293 134 A HN 0.445 nan 8.150 nan 0.000 0.452 135 T N -0.037 114.565 114.554 0.081 0.000 3.071 135 T HA 0.443 4.793 4.350 -0.001 0.000 0.311 135 T C -1.431 173.343 174.700 0.124 0.000 1.042 135 T CA -0.256 61.906 62.100 0.103 0.000 1.028 135 T CB 0.367 69.278 68.868 0.073 0.000 1.068 135 T HN 0.653 nan 8.240 nan 0.000 0.451 136 Y N 4.020 124.353 120.300 0.056 0.000 2.632 136 Y HA 0.467 5.017 4.550 -0.001 0.000 0.329 136 Y C 0.245 176.172 175.900 0.045 0.000 1.174 136 Y CA 0.706 58.842 58.100 0.059 0.000 1.469 136 Y CB 0.503 39.005 38.460 0.071 0.000 1.242 136 Y HN 0.568 nan 8.280 nan 0.000 0.540 137 S N 3.926 119.399 115.700 -0.379 0.000 2.502 137 S HA 0.843 5.313 4.470 -0.001 0.000 0.304 137 S C -0.295 174.046 174.600 -0.432 0.000 1.097 137 S CA 0.083 58.139 58.200 -0.240 0.000 1.045 137 S CB 1.216 64.335 63.200 -0.136 0.000 1.019 137 S HN 1.262 nan 8.310 nan 0.000 0.481 138 G N 3.770 112.501 108.800 -0.116 0.000 2.369 138 G HA2 0.244 4.204 3.960 -0.001 0.000 0.295 138 G HA3 0.244 4.204 3.960 -0.001 0.000 0.295 138 G C -3.422 171.585 174.900 0.179 0.000 1.298 138 G CA -0.959 44.115 45.100 -0.043 0.000 0.940 138 G HN 0.570 nan 8.290 nan 0.000 0.536 139 P HA 0.495 nan 4.420 nan 0.000 0.271 139 P C 0.365 177.780 177.300 0.192 0.000 1.233 139 P CA 0.419 63.603 63.100 0.140 0.000 0.789 139 P CB 0.364 32.118 31.700 0.090 0.000 0.951 140 A N 2.852 125.726 122.820 0.089 0.000 2.561 140 A HA 0.178 4.498 4.320 -0.001 0.000 0.251 140 A C -1.779 175.806 177.584 0.002 0.000 1.062 140 A CA -0.723 51.327 52.037 0.021 0.000 0.761 140 A CB -1.381 17.609 19.000 -0.018 0.000 0.986 140 A HN 0.389 nan 8.150 nan 0.000 0.510 141 P HA 0.051 nan 4.420 nan 0.000 0.262 141 P C 0.235 177.461 177.300 -0.123 0.000 1.199 141 P CA 0.223 63.312 63.100 -0.019 0.000 0.763 141 P CB 0.538 32.200 31.700 -0.064 0.000 0.790 142 R N 1.949 122.313 120.500 -0.227 0.000 2.246 142 R HA 0.060 4.399 4.340 -0.001 0.000 0.199 142 R C 0.059 175.981 176.300 -0.631 0.000 0.984 142 R CA 0.833 56.607 56.100 -0.543 0.000 1.015 142 R CB 0.019 29.805 30.300 -0.857 0.000 0.930 142 R HN 0.516 nan 8.270 nan 0.000 0.475 143 Y N -0.884 119.366 120.300 -0.083 0.000 2.391 143 Y HA 0.335 4.885 4.550 -0.001 0.000 0.341 143 Y C -0.257 175.541 175.900 -0.170 0.000 0.965 143 Y CA -1.064 56.970 58.100 -0.111 0.000 1.067 143 Y CB 1.801 40.186 38.460 -0.125 0.000 1.199 143 Y HN -0.342 nan 8.280 nan 0.000 0.450 144 V N 5.583 125.480 119.914 -0.029 0.000 2.532 144 V HA 0.601 4.720 4.120 -0.001 0.000 0.295 144 V C -0.756 175.214 176.094 -0.208 0.000 1.041 144 V CA -0.646 61.523 62.300 -0.218 0.000 0.926 144 V CB 0.914 32.508 31.823 -0.381 0.000 0.992 144 V HN 0.601 nan 8.190 nan 0.000 0.457 145 I N 6.513 126.887 120.570 -0.327 0.000 2.545 145 I HA 0.561 4.731 4.170 -0.001 0.000 0.292 145 I C -0.747 175.268 176.117 -0.169 0.000 1.040 145 I CA -0.727 60.424 61.300 -0.249 0.000 1.068 145 I CB 1.674 39.449 38.000 -0.376 0.000 1.251 145 I HN 0.247 nan 8.210 nan 0.000 0.424 146 V N 6.684 126.502 119.914 -0.160 0.000 2.577 146 V HA 0.553 4.673 4.120 -0.001 0.000 0.303 146 V C -0.318 175.665 176.094 -0.185 0.000 1.042 146 V CA -0.401 61.784 62.300 -0.192 0.000 0.872 146 V CB 2.664 34.310 31.823 -0.296 0.000 0.998 146 V HN 0.541 nan 8.190 nan 0.000 0.423 147 I N 6.851 127.339 120.570 -0.136 0.000 2.497 147 I HA 0.379 4.549 4.170 -0.001 0.000 0.284 147 I C -2.579 173.472 176.117 -0.110 0.000 1.060 147 I CA -1.739 59.488 61.300 -0.122 0.000 1.071 147 I CB 3.016 40.958 38.000 -0.097 0.000 1.216 147 I HN 0.424 nan 8.210 nan 0.000 0.442 148 P HA 0.196 nan 4.420 nan 0.000 0.276 148 P C -0.814 176.504 177.300 0.029 0.000 1.230 148 P CA -0.162 62.907 63.100 -0.051 0.000 0.776 148 P CB 1.716 33.379 31.700 -0.062 0.000 0.888 149 V N 3.822 123.813 119.914 0.128 0.000 2.540 149 V HA 0.457 4.577 4.120 -0.001 0.000 0.302 149 V C 0.222 176.469 176.094 0.255 0.000 1.035 149 V CA -0.523 61.913 62.300 0.225 0.000 0.873 149 V CB 1.778 33.797 31.823 0.328 0.000 0.992 149 V HN 0.528 nan 8.190 nan 0.000 0.428 150 K N 3.700 124.234 120.400 0.224 0.000 2.371 150 K HA 0.677 4.997 4.320 -0.001 0.000 0.251 150 K C -1.007 175.772 176.600 0.298 0.000 0.934 150 K CA -0.768 55.651 56.287 0.220 0.000 0.798 150 K CB 1.969 34.558 32.500 0.149 0.000 1.204 150 K HN 0.653 nan 8.250 nan 0.000 0.427 151 K N 2.014 122.617 120.400 0.338 0.000 2.259 151 K HA 0.242 4.562 4.320 -0.001 0.000 0.249 151 K C -0.406 176.405 176.600 0.351 0.000 0.942 151 K CA -1.159 55.262 56.287 0.223 0.000 0.816 151 K CB 1.277 33.645 32.500 -0.221 0.000 1.155 151 K HN 0.756 nan 8.250 nan 0.000 0.428 152 N N 0.419 119.296 118.700 0.295 0.000 2.327 152 N HA 0.057 4.797 4.740 -0.001 0.000 0.257 152 N C 0.732 176.497 175.510 0.424 0.000 1.281 152 N CA 0.053 53.300 53.050 0.328 0.000 0.942 152 N CB 0.191 38.832 38.487 0.256 0.000 1.199 152 N HN 0.543 nan 8.380 nan 0.000 0.532 153 A N -0.616 122.407 122.820 0.337 0.000 1.972 153 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 153 A C 1.889 179.628 177.584 0.258 0.000 1.169 153 A CA 1.148 53.380 52.037 0.324 0.000 0.635 153 A CB -0.737 18.383 19.000 0.199 0.000 0.810 153 A HN 0.733 nan 8.150 nan 0.000 0.446 154 E N -0.762 119.568 120.200 0.218 0.000 2.058 154 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 154 E C 1.825 178.398 176.600 -0.045 0.000 0.997 154 E CA 1.118 57.605 56.400 0.146 0.000 0.801 154 E CB -0.446 29.427 29.700 0.289 0.000 0.746 154 E HN 0.902 nan 8.360 nan 0.000 0.450 155 W N 0.297 121.408 121.300 -0.315 0.000 2.333 155 W HA -0.232 4.428 4.660 -0.001 0.000 0.316 155 W C 1.570 177.813 176.519 -0.459 0.000 1.215 155 W CA 1.289 58.197 57.345 -0.728 0.000 1.278 155 W CB -0.792 28.183 29.460 -0.809 0.000 1.154 155 W HN 0.126 nan 8.180 nan 0.000 0.486 156 W N 0.602 121.897 121.300 -0.009 0.000 2.467 156 W HA -0.100 4.560 4.660 -0.001 0.000 0.275 156 W C 1.998 178.442 176.519 -0.126 0.000 1.239 156 W CA 0.929 58.250 57.345 -0.040 0.000 1.266 156 W CB -0.873 28.664 29.460 0.130 0.000 1.112 156 W HN -0.099 nan 8.180 nan 0.000 0.576 157 N N -0.137 118.608 118.700 0.076 0.000 2.494 157 N HA -0.009 4.731 4.740 -0.001 0.000 0.182 157 N C 0.674 176.114 175.510 -0.117 0.000 1.076 157 N CA 0.582 53.630 53.050 -0.003 0.000 0.908 157 N CB -0.163 38.341 38.487 0.027 0.000 0.967 157 N HN -0.017 nan 8.380 nan 0.000 0.449 158 M N 0.586 120.017 119.600 -0.281 0.000 2.250 158 M HA 0.027 4.507 4.480 -0.001 0.000 0.325 158 M C 0.812 176.951 176.300 -0.269 0.000 1.084 158 M CA -0.117 54.977 55.300 -0.343 0.000 1.161 158 M CB 0.489 32.719 32.600 -0.616 0.000 1.481 158 M HN 0.114 nan 8.290 nan 0.000 0.449 159 S N 1.677 117.258 115.700 -0.198 0.000 2.589 159 S HA 0.163 4.633 4.470 -0.001 0.000 0.265 159 S C -2.062 172.457 174.600 -0.135 0.000 1.342 159 S CA -1.158 56.966 58.200 -0.126 0.000 1.005 159 S CB 0.308 63.456 63.200 -0.087 0.000 0.909 159 S HN 0.439 nan 8.310 nan 0.000 0.555 160 P HA -0.135 nan 4.420 nan 0.000 0.216 160 P C 1.169 178.473 177.300 0.007 0.000 1.154 160 P CA 1.502 64.614 63.100 0.019 0.000 0.865 160 P CB -0.038 31.680 31.700 0.031 0.000 0.789 161 E N -0.199 119.985 120.200 -0.027 0.000 2.038 161 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 161 E C 1.975 178.526 176.600 -0.081 0.000 1.000 161 E CA 1.416 57.796 56.400 -0.033 0.000 0.803 161 E CB -0.801 28.880 29.700 -0.032 0.000 0.750 161 E HN 0.440 nan 8.360 nan 0.000 0.448 162 E N 0.258 120.375 120.200 -0.138 0.000 2.072 162 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 162 E C 2.182 178.603 176.600 -0.298 0.000 0.985 162 E CA 0.806 57.090 56.400 -0.193 0.000 0.801 162 E CB -0.101 29.463 29.700 -0.227 0.000 0.750 162 E HN 0.164 nan 8.360 nan 0.000 0.452 163 R N 0.450 120.698 120.500 -0.420 0.000 2.075 163 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 163 R C 2.529 178.541 176.300 -0.481 0.000 1.126 163 R CA 0.857 56.569 56.100 -0.646 0.000 0.963 163 R CB -0.538 29.349 30.300 -0.689 0.000 0.858 163 R HN 0.123 nan 8.270 nan 0.000 0.435 164 L N 2.073 123.154 121.223 -0.236 0.000 1.990 164 L HA -0.242 4.097 4.340 -0.001 0.000 0.213 164 L C 2.314 179.109 176.870 -0.125 0.000 1.072 164 L CA 1.937 56.703 54.840 -0.123 0.000 0.755 164 L CB -0.594 41.529 42.059 0.105 0.000 0.889 164 L HN 0.047 nan 8.230 nan 0.000 0.432 165 K N -0.947 119.399 120.400 -0.091 0.000 2.074 165 K HA -0.240 4.080 4.320 -0.001 0.000 0.209 165 K C 1.906 178.480 176.600 -0.042 0.000 1.048 165 K CA 1.863 58.119 56.287 -0.052 0.000 0.926 165 K CB -0.098 32.374 32.500 -0.046 0.000 0.713 165 K HN 0.401 nan 8.250 nan 0.000 0.444 166 E N 0.099 120.262 120.200 -0.061 0.000 2.152 166 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 166 E C 1.969 178.578 176.600 0.014 0.000 0.983 166 E CA 0.877 57.292 56.400 0.026 0.000 0.818 166 E CB -0.100 29.693 29.700 0.155 0.000 0.758 166 E HN 0.355 nan 8.360 nan 0.000 0.467 167 M N 0.507 120.040 119.600 -0.112 0.000 2.254 167 M HA -0.038 4.441 4.480 -0.001 0.000 0.265 167 M C 1.832 178.144 176.300 0.020 0.000 1.066 167 M CA 1.047 56.267 55.300 -0.134 0.000 1.123 167 M CB -0.754 31.592 32.600 -0.424 0.000 1.388 167 M HN 0.107 nan 8.290 nan 0.000 0.425 168 E N -0.283 119.923 120.200 0.010 0.000 2.085 168 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 168 E C 2.101 178.739 176.600 0.062 0.000 0.994 168 E CA 1.269 57.699 56.400 0.049 0.000 0.801 168 E CB -0.130 29.589 29.700 0.032 0.000 0.743 168 E HN 0.223 nan 8.360 nan 0.000 0.453 169 V N 0.805 120.751 119.914 0.053 0.000 2.407 169 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 169 V C 2.234 178.374 176.094 0.077 0.000 1.055 169 V CA 2.288 64.620 62.300 0.053 0.000 1.049 169 V CB -0.588 31.260 31.823 0.041 0.000 0.662 169 V HN 0.363 nan 8.190 nan 0.000 0.455 170 H N 0.292 119.361 119.070 -0.003 0.000 2.352 170 H HA -0.164 4.391 4.556 -0.001 0.000 0.299 170 H C 2.274 177.617 175.328 0.024 0.000 1.097 170 H CA 2.270 58.320 56.048 0.003 0.000 1.311 170 H CB -0.039 29.714 29.762 -0.015 0.000 1.377 170 H HN 0.390 nan 8.280 nan 0.000 0.504 171 T N -0.776 113.883 114.554 0.176 0.000 2.985 171 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 171 T C 1.868 176.604 174.700 0.060 0.000 1.076 171 T CA 1.260 63.437 62.100 0.128 0.000 1.135 171 T CB -0.254 68.705 68.868 0.151 0.000 0.890 171 T HN 0.439 nan 8.240 nan 0.000 0.480 172 T N 2.679 117.261 114.554 0.047 0.000 2.622 172 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 172 T C -0.387 174.327 174.700 0.024 0.000 1.047 172 T CA 1.328 63.447 62.100 0.031 0.000 1.159 172 T CB -1.103 67.779 68.868 0.024 0.000 0.863 172 T HN 0.409 nan 8.240 nan 0.000 0.422 173 P HA 0.158 nan 4.420 nan 0.000 0.255 173 P C 0.977 178.342 177.300 0.109 0.000 1.248 173 P CA 0.755 63.879 63.100 0.041 0.000 0.807 173 P CB -0.164 31.554 31.700 0.031 0.000 1.150 174 T N -4.251 110.347 114.554 0.073 0.000 3.014 174 T HA 0.168 4.518 4.350 -0.001 0.000 0.250 174 T C 1.793 176.585 174.700 0.154 0.000 1.060 174 T CA -0.077 62.102 62.100 0.132 0.000 1.040 174 T CB -0.809 68.016 68.868 -0.071 0.000 0.971 174 T HN -0.070 nan 8.240 nan 0.000 0.497 175 L N 1.053 122.329 121.223 0.088 0.000 2.079 175 L HA -0.044 4.295 4.340 -0.001 0.000 0.210 175 L C 3.216 180.106 176.870 0.034 0.000 1.081 175 L CA 1.572 56.453 54.840 0.070 0.000 0.752 175 L CB -0.739 41.348 42.059 0.047 0.000 0.896 175 L HN 0.452 nan 8.230 nan 0.000 0.433 176 A N -0.980 121.820 122.820 -0.033 0.000 2.019 176 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 176 A C 1.816 179.261 177.584 -0.233 0.000 1.164 176 A CA 1.246 53.181 52.037 -0.170 0.000 0.644 176 A CB -0.697 18.124 19.000 -0.298 0.000 0.805 176 A HN 0.432 nan 8.150 nan 0.000 0.449 177 Y N -0.278 120.010 120.300 -0.019 0.000 2.583 177 Y HA 0.113 4.663 4.550 -0.001 0.000 0.293 177 Y C 1.778 177.698 175.900 0.034 0.000 1.157 177 Y CA 0.318 58.411 58.100 -0.012 0.000 1.315 177 Y CB -0.289 38.145 38.460 -0.044 0.000 1.021 177 Y HN 0.202 nan 8.280 nan 0.000 0.536 178 L N -0.374 120.937 121.223 0.147 0.000 2.362 178 L HA -0.140 4.200 4.340 -0.001 0.000 0.219 178 L C 2.119 179.044 176.870 0.091 0.000 1.134 178 L CA 0.715 55.646 54.840 0.153 0.000 0.807 178 L CB -0.406 41.733 42.059 0.132 0.000 0.927 178 L HN 0.256 nan 8.230 nan 0.000 0.447 179 V N -4.435 115.468 119.914 -0.019 0.000 3.041 179 V HA -0.007 4.112 4.120 -0.001 0.000 0.260 179 V C 1.732 177.608 176.094 -0.364 0.000 1.105 179 V CA 1.331 63.536 62.300 -0.159 0.000 1.125 179 V CB -0.377 31.356 31.823 -0.150 0.000 0.730 179 V HN 0.359 nan 8.190 nan 0.000 0.479 180 N N -0.118 118.512 118.700 -0.116 0.000 2.454 180 N HA 0.247 4.987 4.740 -0.001 0.000 0.177 180 N C 0.138 175.789 175.510 0.235 0.000 1.049 180 N CA 0.710 53.739 53.050 -0.034 0.000 0.887 180 N CB 1.183 39.756 38.487 0.143 0.000 1.095 180 N HN 0.437 nan 8.380 nan 0.000 0.446 181 V N 0.711 120.846 119.914 0.367 0.000 2.841 181 V HA 0.418 4.538 4.120 -0.001 0.000 0.310 181 V C -0.614 175.756 176.094 0.459 0.000 1.090 181 V CA -0.917 61.643 62.300 0.434 0.000 0.930 181 V CB 2.717 34.760 31.823 0.367 0.000 1.014 181 V HN -0.115 nan 8.190 nan 0.000 0.425 182 K N 3.207 123.830 120.400 0.372 0.000 2.259 182 K HA 0.771 5.091 4.320 -0.001 0.000 0.252 182 K C -0.713 176.078 176.600 0.319 0.000 0.936 182 K CA -0.835 55.621 56.287 0.281 0.000 0.810 182 K CB 2.317 34.885 32.500 0.112 0.000 1.143 182 K HN 0.818 nan 8.250 nan 0.000 0.427 183 R N 1.202 121.866 120.500 0.272 0.000 2.686 183 R HA 0.542 4.882 4.340 -0.001 0.000 0.283 183 R C -1.241 175.113 176.300 0.090 0.000 0.978 183 R CA -1.144 55.070 56.100 0.191 0.000 0.897 183 R CB 1.952 32.451 30.300 0.331 0.000 1.192 183 R HN 0.344 nan 8.270 nan 0.000 0.457 184 K N 2.317 122.708 120.400 -0.014 0.000 2.468 184 K HA 0.418 4.738 4.320 -0.001 0.000 0.252 184 K C -1.871 174.683 176.600 -0.078 0.000 0.932 184 K CA -1.005 55.280 56.287 -0.004 0.000 0.794 184 K CB 2.058 34.597 32.500 0.064 0.000 1.241 184 K HN 0.523 nan 8.250 nan 0.000 0.428 185 L N 4.408 125.541 121.223 -0.151 0.000 2.325 185 L HA 0.503 4.842 4.340 -0.001 0.000 0.281 185 L C -1.875 174.882 176.870 -0.188 0.000 1.004 185 L CA -0.189 54.583 54.840 -0.113 0.000 0.823 185 L CB 0.846 42.854 42.059 -0.085 0.000 1.236 185 L HN 0.587 nan 8.230 nan 0.000 0.415 186 Y N 2.746 123.059 120.300 0.023 0.000 2.509 186 Y HA 0.594 5.144 4.550 -0.001 0.000 0.341 186 Y C -0.485 175.432 175.900 0.029 0.000 1.038 186 Y CA -0.595 57.570 58.100 0.109 0.000 1.089 186 Y CB 1.705 40.261 38.460 0.161 0.000 1.241 186 Y HN 0.558 nan 8.280 nan 0.000 0.468 187 H N -0.649 118.610 119.070 0.315 0.000 2.469 187 H HA 0.456 5.012 4.556 -0.001 0.000 0.342 187 H C -0.194 175.207 175.328 0.121 0.000 1.115 187 H CA -0.501 55.693 56.048 0.243 0.000 1.204 187 H CB 1.973 31.859 29.762 0.207 0.000 1.492 187 H HN 0.629 nan 8.280 nan 0.000 0.499 188 S N 0.399 116.153 115.700 0.090 0.000 2.631 188 S HA 0.030 4.499 4.470 -0.001 0.000 0.246 188 S C 0.135 174.718 174.600 -0.028 0.000 1.068 188 S CA -0.224 57.998 58.200 0.037 0.000 0.995 188 S CB 0.496 63.706 63.200 0.017 0.000 0.944 188 S HN 0.674 nan 8.310 nan 0.000 0.529 189 T N 2.617 117.101 114.554 -0.117 0.000 2.765 189 T HA 0.314 4.664 4.350 -0.001 0.000 0.275 189 T C 1.434 176.077 174.700 -0.096 0.000 1.007 189 T CA 1.166 63.173 62.100 -0.155 0.000 1.175 189 T CB -0.065 68.633 68.868 -0.283 0.000 0.993 189 T HN 0.621 nan 8.240 nan 0.000 0.510 190 G N 2.491 111.245 108.800 -0.077 0.000 2.304 190 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.252 190 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.252 190 G C 0.814 175.708 174.900 -0.010 0.000 1.014 190 G CA 0.417 45.490 45.100 -0.046 0.000 0.619 190 G HN 0.653 nan 8.290 nan 0.000 0.525 191 L N -0.715 120.514 121.223 0.010 0.000 2.298 191 L HA 0.440 4.780 4.340 -0.001 0.000 0.209 191 L C 1.040 177.930 176.870 0.032 0.000 1.084 191 L CA 0.919 55.785 54.840 0.044 0.000 0.816 191 L CB 0.089 42.207 42.059 0.099 0.000 0.967 191 L HN 0.247 nan 8.230 nan 0.000 0.460 192 D N -2.161 118.248 120.400 0.016 0.000 2.677 192 D HA 0.153 4.793 4.640 -0.001 0.000 0.298 192 D C -0.936 175.359 176.300 -0.009 0.000 1.250 192 D CA -0.558 53.447 54.000 0.008 0.000 0.888 192 D CB 1.311 42.123 40.800 0.021 0.000 1.397 192 D HN -0.189 nan 8.370 nan 0.000 0.461 193 D N 0.435 120.830 120.400 -0.007 0.000 2.856 193 D HA 0.142 4.781 4.640 -0.001 0.000 0.242 193 D C -0.396 175.901 176.300 -0.006 0.000 1.226 193 D CA 0.623 54.619 54.000 -0.007 0.000 0.855 193 D CB 0.130 40.929 40.800 -0.003 0.000 1.065 193 D HN 0.032 nan 8.370 nan 0.000 0.462 194 T N -0.938 113.604 114.554 -0.021 0.000 2.868 194 T HA 0.104 4.453 4.350 -0.001 0.000 0.306 194 T C 0.306 174.942 174.700 -0.106 0.000 1.224 194 T CA -0.638 61.444 62.100 -0.030 0.000 1.012 194 T CB 2.064 70.923 68.868 -0.016 0.000 1.221 194 T HN -0.272 nan 8.240 nan 0.000 0.499 195 D N 0.781 121.073 120.400 -0.181 0.000 2.137 195 D HA 0.202 4.842 4.640 -0.001 0.000 0.202 195 D C 0.065 175.723 176.300 -1.071 0.000 0.970 195 D CA 1.454 55.112 54.000 -0.570 0.000 0.837 195 D CB 0.175 40.699 40.800 -0.461 0.000 0.981 195 D HN 0.416 nan 8.370 nan 0.000 0.475 196 F N -0.889 119.115 119.950 0.090 0.000 2.643 196 F HA 0.482 5.009 4.527 -0.001 0.000 0.314 196 F C -0.473 175.318 175.800 -0.016 0.000 1.096 196 F CA -1.091 56.913 58.000 0.007 0.000 0.953 196 F CB 1.454 40.431 39.000 -0.037 0.000 1.345 196 F HN -0.404 nan 8.300 nan 0.000 0.468 197 I N 1.262 121.934 120.570 0.170 0.000 2.389 197 I HA 0.474 4.644 4.170 -0.001 0.000 0.288 197 I C -0.467 175.669 176.117 0.031 0.000 0.999 197 I CA -0.511 60.787 61.300 -0.003 0.000 1.129 197 I CB 2.012 39.902 38.000 -0.183 0.000 1.288 197 I HN 0.663 nan 8.210 nan 0.000 0.444 198 T N 2.360 116.874 114.554 -0.067 0.000 2.855 198 T HA 0.576 4.925 4.350 -0.001 0.000 0.281 198 T C -0.994 173.515 174.700 -0.319 0.000 1.007 198 T CA -0.763 61.240 62.100 -0.162 0.000 1.009 198 T CB 1.629 70.464 68.868 -0.056 0.000 0.983 198 T HN 0.434 nan 8.240 nan 0.000 0.455 199 Y N 2.475 122.367 120.300 -0.680 0.000 2.373 199 Y HA 0.661 5.210 4.550 -0.001 0.000 0.336 199 Y C -2.231 173.239 175.900 -0.717 0.000 0.979 199 Y CA -1.859 55.980 58.100 -0.436 0.000 1.080 199 Y CB 1.326 39.813 38.460 0.045 0.000 1.190 199 Y HN 0.726 nan 8.280 nan 0.000 0.446 200 F N 3.341 122.868 119.950 -0.705 0.000 2.565 200 F HA 0.547 5.073 4.527 -0.001 0.000 0.313 200 F C -0.695 174.735 175.800 -0.618 0.000 1.091 200 F CA -0.980 56.737 58.000 -0.471 0.000 0.915 200 F CB 2.299 41.156 39.000 -0.239 0.000 1.208 200 F HN 0.394 nan 8.300 nan 0.000 0.453 201 E N 0.932 121.064 120.200 -0.112 0.000 2.234 201 E HA 0.615 4.964 4.350 -0.001 0.000 0.266 201 E C -0.993 175.621 176.600 0.023 0.000 0.877 201 E CA -0.799 55.537 56.400 -0.106 0.000 0.758 201 E CB 2.746 32.414 29.700 -0.054 0.000 1.170 201 E HN 0.565 nan 8.360 nan 0.000 0.415 202 T N 0.731 115.303 114.554 0.029 0.000 2.840 202 T HA 0.152 4.502 4.350 -0.001 0.000 0.317 202 T C -0.812 174.011 174.700 0.204 0.000 1.401 202 T CA -0.436 61.759 62.100 0.159 0.000 1.028 202 T CB 1.755 70.692 68.868 0.114 0.000 1.317 202 T HN 0.406 nan 8.240 nan 0.000 0.495 203 D N 0.551 121.101 120.400 0.250 0.000 2.388 203 D HA 0.191 4.831 4.640 -0.001 0.000 0.208 203 D C -0.125 176.328 176.300 0.256 0.000 1.035 203 D CA 0.143 54.299 54.000 0.259 0.000 0.875 203 D CB 0.431 41.341 40.800 0.185 0.000 0.984 203 D HN 0.426 nan 8.370 nan 0.000 0.508 204 D N 0.576 121.084 120.400 0.179 0.000 2.467 204 D HA 0.126 4.765 4.640 -0.001 0.000 0.220 204 D C 1.219 177.566 176.300 0.078 0.000 1.103 204 D CA -0.178 53.893 54.000 0.119 0.000 0.886 204 D CB 0.689 41.553 40.800 0.107 0.000 1.025 204 D HN 0.121 nan 8.370 nan 0.000 0.514 205 L N 1.940 123.155 121.223 -0.013 0.000 2.109 205 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 205 L C 2.170 179.035 176.870 -0.010 0.000 1.086 205 L CA 0.795 55.590 54.840 -0.076 0.000 0.760 205 L CB -0.240 41.655 42.059 -0.274 0.000 0.910 205 L HN 0.342 nan 8.230 nan 0.000 0.437 206 T N 0.223 114.771 114.554 -0.008 0.000 2.720 206 T HA -0.231 4.119 4.350 -0.001 0.000 0.268 206 T C 2.028 176.743 174.700 0.025 0.000 1.037 206 T CA 1.450 63.551 62.100 0.001 0.000 1.144 206 T CB -0.269 68.603 68.868 0.007 0.000 0.864 206 T HN 0.456 nan 8.240 nan 0.000 0.444 207 A N 0.747 123.610 122.820 0.072 0.000 1.933 207 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 207 A C 2.019 179.600 177.584 -0.003 0.000 1.175 207 A CA 1.354 53.471 52.037 0.132 0.000 0.628 207 A CB -0.927 18.200 19.000 0.213 0.000 0.814 207 A HN 0.501 nan 8.150 nan 0.000 0.444 208 F N 1.085 120.943 119.950 -0.153 0.000 2.259 208 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 208 F C 2.082 177.692 175.800 -0.317 0.000 1.088 208 F CA 1.404 59.236 58.000 -0.280 0.000 1.358 208 F CB -0.232 38.620 39.000 -0.246 0.000 1.040 208 F HN 0.411 nan 8.300 nan 0.000 0.505 209 N N 0.309 118.938 118.700 -0.118 0.000 2.043 209 N HA -0.252 4.488 4.740 -0.001 0.000 0.193 209 N C 1.574 176.933 175.510 -0.252 0.000 1.037 209 N CA 1.604 54.554 53.050 -0.166 0.000 0.851 209 N CB -0.329 38.110 38.487 -0.080 0.000 1.027 209 N HN 0.259 nan 8.380 nan 0.000 0.422 210 N N 1.409 119.987 118.700 -0.203 0.000 2.094 210 N HA -0.183 4.556 4.740 -0.001 0.000 0.191 210 N C 1.915 177.172 175.510 -0.422 0.000 1.023 210 N CA 0.791 53.725 53.050 -0.193 0.000 0.857 210 N CB -0.701 37.781 38.487 -0.009 0.000 1.013 210 N HN 0.324 nan 8.380 nan 0.000 0.426 211 L N 0.873 121.565 121.223 -0.885 0.000 1.990 211 L HA -0.125 4.214 4.340 -0.001 0.000 0.213 211 L C 2.160 178.597 176.870 -0.721 0.000 1.072 211 L CA 1.664 55.807 54.840 -1.162 0.000 0.755 211 L CB -0.564 40.595 42.059 -1.500 0.000 0.889 211 L HN 0.063 nan 8.230 nan 0.000 0.432 212 M N -0.963 118.202 119.600 -0.726 0.000 2.117 212 M HA -0.178 4.302 4.480 -0.001 0.000 0.262 212 M C 2.392 178.595 176.300 -0.161 0.000 1.065 212 M CA 1.712 56.731 55.300 -0.468 0.000 1.114 212 M CB -1.091 31.186 32.600 -0.538 0.000 1.361 212 M HN 0.354 nan 8.290 nan 0.000 0.408 213 L N -1.089 120.028 121.223 -0.176 0.000 2.046 213 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 213 L C 2.585 179.419 176.870 -0.060 0.000 1.077 213 L CA 0.879 55.679 54.840 -0.067 0.000 0.747 213 L CB -0.719 41.297 42.059 -0.071 0.000 0.896 213 L HN 0.264 nan 8.230 nan 0.000 0.432 214 S N -0.091 115.541 115.700 -0.114 0.000 2.378 214 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 214 S C 1.796 176.354 174.600 -0.070 0.000 1.052 214 S CA 1.674 59.820 58.200 -0.089 0.000 1.084 214 S CB -0.213 62.906 63.200 -0.134 0.000 0.950 214 S HN 0.186 nan 8.310 nan 0.000 0.440 215 L N 0.780 121.965 121.223 -0.064 0.000 2.270 215 L HA 0.265 4.605 4.340 -0.001 0.000 0.210 215 L C 2.431 179.310 176.870 0.015 0.000 1.104 215 L CA 1.228 56.063 54.840 -0.007 0.000 0.804 215 L CB -1.414 40.678 42.059 0.055 0.000 0.937 215 L HN 0.291 nan 8.230 nan 0.000 0.450 216 A N -1.218 121.634 122.820 0.054 0.000 2.024 216 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 216 A C 2.038 179.546 177.584 -0.126 0.000 1.164 216 A CA 1.347 53.330 52.037 -0.090 0.000 0.643 216 A CB -0.381 18.654 19.000 0.058 0.000 0.806 216 A HN 0.550 nan 8.150 nan 0.000 0.451 217 Q N -0.480 119.277 119.800 -0.072 0.000 2.320 217 Q HA 0.200 4.540 4.340 -0.001 0.000 0.201 217 Q C 0.065 176.023 176.000 -0.071 0.000 0.910 217 Q CA 0.186 55.947 55.803 -0.069 0.000 0.946 217 Q CB 0.316 29.027 28.738 -0.046 0.000 1.062 217 Q HN 0.647 nan 8.270 nan 0.000 0.503 218 V N -3.253 116.613 119.914 -0.079 0.000 2.919 218 V HA 0.321 4.440 4.120 -0.001 0.000 0.316 218 V C 0.891 176.932 176.094 -0.088 0.000 1.077 218 V CA -0.969 61.295 62.300 -0.059 0.000 0.977 218 V CB 1.957 33.766 31.823 -0.023 0.000 1.039 218 V HN -0.041 nan 8.190 nan 0.000 0.441 219 K N 0.741 121.111 120.400 -0.049 0.000 2.173 219 K HA -0.244 4.075 4.320 -0.001 0.000 0.207 219 K C 1.892 178.468 176.600 -0.040 0.000 1.046 219 K CA 2.360 58.617 56.287 -0.051 0.000 0.929 219 K CB -0.106 32.422 32.500 0.046 0.000 0.720 219 K HN 0.963 nan 8.250 nan 0.000 0.453 220 E N 0.740 120.954 120.200 0.024 0.000 2.085 220 E HA -0.288 4.062 4.350 -0.001 0.000 0.194 220 E C 1.779 178.146 176.600 -0.389 0.000 0.994 220 E CA 1.375 57.763 56.400 -0.020 0.000 0.801 220 E CB -0.278 29.349 29.700 -0.122 0.000 0.743 220 E HN 0.460 nan 8.360 nan 0.000 0.453 221 N N 0.369 118.804 118.700 -0.443 0.000 2.334 221 N HA -0.181 4.559 4.740 -0.001 0.000 0.187 221 N C 1.439 176.596 175.510 -0.588 0.000 1.016 221 N CA 0.780 53.464 53.050 -0.610 0.000 0.879 221 N CB 0.022 38.225 38.487 -0.473 0.000 0.965 221 N HN 0.161 nan 8.380 nan 0.000 0.438 222 K N -0.647 119.396 120.400 -0.595 0.000 2.362 222 K HA -0.098 4.221 4.320 -0.001 0.000 0.200 222 K C 0.663 176.829 176.600 -0.724 0.000 1.046 222 K CA 0.868 56.733 56.287 -0.702 0.000 0.952 222 K CB 0.045 32.010 32.500 -0.891 0.000 0.753 222 K HN 0.287 nan 8.250 nan 0.000 0.466 223 F N -0.746 119.010 119.950 -0.324 0.000 2.720 223 F HA 0.108 4.635 4.527 -0.001 0.000 0.301 223 F C 0.528 176.209 175.800 -0.198 0.000 1.103 223 F CA -0.623 57.250 58.000 -0.211 0.000 1.291 223 F CB 0.157 39.069 39.000 -0.146 0.000 1.086 223 F HN -0.073 nan 8.300 nan 0.000 0.592 224 H N 1.555 120.579 119.070 -0.078 0.000 3.070 224 H HA 0.081 4.636 4.556 -0.001 0.000 0.313 224 H C 1.235 176.554 175.328 -0.015 0.000 0.997 224 H CA 0.361 56.357 56.048 -0.087 0.000 1.438 224 H CB 1.251 30.848 29.762 -0.275 0.000 1.455 224 H HN 0.146 nan 8.280 nan 0.000 0.575 225 V N 1.351 121.377 119.914 0.187 0.000 3.645 225 V HA 0.316 4.435 4.120 -0.001 0.000 0.275 225 V C 0.802 176.974 176.094 0.130 0.000 1.356 225 V CA 0.101 62.481 62.300 0.134 0.000 1.051 225 V CB 0.331 32.230 31.823 0.126 0.000 0.828 225 V HN 0.495 nan 8.190 nan 0.000 0.441 226 R N -0.425 120.170 120.500 0.158 0.000 2.515 226 R HA 0.397 4.737 4.340 -0.001 0.000 0.291 226 R C -2.273 174.138 176.300 0.185 0.000 1.046 226 R CA -0.509 55.677 56.100 0.142 0.000 0.914 226 R CB 1.821 32.184 30.300 0.104 0.000 1.191 226 R HN 0.353 nan 8.270 nan 0.000 0.435 227 W N 5.721 126.966 121.300 -0.093 0.000 1.485 227 W HA 0.427 5.087 4.660 -0.001 0.000 0.305 227 W C -0.156 176.300 176.519 -0.104 0.000 0.879 227 W CA 0.443 57.677 57.345 -0.185 0.000 1.822 227 W CB 0.731 30.037 29.460 -0.256 0.000 1.990 227 W HN 0.982 nan 8.180 nan 0.000 0.441 228 G N 0.489 109.265 108.800 -0.040 0.000 2.395 228 G HA2 0.038 3.997 3.960 -0.001 0.000 0.201 228 G HA3 0.038 3.997 3.960 -0.001 0.000 0.201 228 G C 0.179 175.057 174.900 -0.037 0.000 1.206 228 G CA -0.161 44.886 45.100 -0.087 0.000 1.210 228 G HN 0.688 nan 8.290 nan 0.000 0.557 229 S N 1.084 116.764 115.700 -0.033 0.000 3.436 229 S HA -0.082 4.388 4.470 -0.001 0.000 0.393 229 S C -1.967 172.614 174.600 -0.032 0.000 0.914 229 S CA 1.306 59.495 58.200 -0.019 0.000 1.317 229 S CB -1.309 61.897 63.200 0.011 0.000 0.920 229 S HN 0.992 nan 8.310 nan 0.000 0.564 230 P HA 0.414 nan 4.420 nan 0.000 0.296 230 P C -0.448 176.782 177.300 -0.117 0.000 1.301 230 P CA -0.482 62.570 63.100 -0.080 0.000 0.862 230 P CB 0.930 32.577 31.700 -0.088 0.000 1.046 231 T N 2.158 116.640 114.554 -0.120 0.000 2.738 231 T HA 0.226 4.576 4.350 -0.001 0.000 0.293 231 T C 0.237 174.845 174.700 -0.154 0.000 0.913 231 T CA 0.518 62.530 62.100 -0.148 0.000 1.103 231 T CB -0.536 68.243 68.868 -0.148 0.000 0.880 231 T HN 0.277 nan 8.240 nan 0.000 0.526 232 T N 4.986 119.420 114.554 -0.200 0.000 2.756 232 T HA 0.491 4.840 4.350 -0.001 0.000 0.290 232 T C -0.637 173.956 174.700 -0.178 0.000 0.985 232 T CA -0.607 61.354 62.100 -0.230 0.000 0.955 232 T CB 0.551 69.166 68.868 -0.422 0.000 0.930 232 T HN 0.341 nan 8.240 nan 0.000 0.451 233 L N 3.970 125.137 121.223 -0.093 0.000 2.372 233 L HA 0.868 5.207 4.340 -0.001 0.000 0.274 233 L C -0.085 176.819 176.870 0.056 0.000 0.988 233 L CA 0.074 54.881 54.840 -0.056 0.000 0.833 233 L CB 0.910 42.902 42.059 -0.112 0.000 1.236 233 L HN 0.711 nan 8.230 nan 0.000 0.410 234 G N 1.968 110.859 108.800 0.152 0.000 3.085 234 G HA2 0.592 4.551 3.960 -0.001 0.000 0.264 234 G HA3 0.592 4.551 3.960 -0.001 0.000 0.264 234 G C -1.307 173.734 174.900 0.236 0.000 1.206 234 G CA -0.424 44.816 45.100 0.234 0.000 0.809 234 G HN 0.488 nan 8.290 nan 0.000 0.592 235 T N 0.297 114.982 114.554 0.219 0.000 2.881 235 T HA 0.544 4.894 4.350 -0.001 0.000 0.290 235 T C -0.588 174.121 174.700 0.016 0.000 1.000 235 T CA -0.241 61.909 62.100 0.083 0.000 0.978 235 T CB 0.942 69.884 68.868 0.122 0.000 0.997 235 T HN 0.344 nan 8.240 nan 0.000 0.443 236 I N 5.716 126.164 120.570 -0.204 0.000 2.371 236 I HA 0.420 4.589 4.170 -0.001 0.000 0.290 236 I C 0.346 176.173 176.117 -0.484 0.000 1.028 236 I CA -0.353 60.867 61.300 -0.133 0.000 1.345 236 I CB 0.428 38.390 38.000 -0.064 0.000 1.407 236 I HN 0.548 nan 8.210 nan 0.000 0.501 237 H N 2.740 121.771 119.070 -0.066 0.000 2.990 237 H HA 0.247 4.802 4.556 -0.001 0.000 0.336 237 H C -0.546 174.693 175.328 -0.148 0.000 1.306 237 H CA -0.877 55.113 56.048 -0.097 0.000 1.118 237 H CB 1.816 31.520 29.762 -0.096 0.000 1.856 237 H HN 0.569 nan 8.280 nan 0.000 0.538 238 S N 1.631 117.345 115.700 0.023 0.000 2.566 238 S HA 0.003 4.473 4.470 -0.001 0.000 0.280 238 S C -1.473 173.062 174.600 -0.109 0.000 1.343 238 S CA -0.713 57.453 58.200 -0.057 0.000 1.036 238 S CB 0.995 64.174 63.200 -0.036 0.000 0.866 238 S HN 0.465 nan 8.310 nan 0.000 0.526 239 P HA -0.198 nan 4.420 nan 0.000 0.216 239 P C 1.317 178.530 177.300 -0.145 0.000 1.150 239 P CA 1.818 64.803 63.100 -0.190 0.000 0.837 239 P CB -0.137 31.483 31.700 -0.132 0.000 0.786 240 E N 0.080 120.228 120.200 -0.088 0.000 2.077 240 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 240 E C 1.590 178.134 176.600 -0.094 0.000 0.989 240 E CA 1.161 57.518 56.400 -0.071 0.000 0.800 240 E CB -1.058 28.619 29.700 -0.039 0.000 0.746 240 E HN 0.075 nan 8.360 nan 0.000 0.452 241 D N 0.629 120.970 120.400 -0.098 0.000 2.219 241 D HA -0.085 4.554 4.640 -0.001 0.000 0.205 241 D C 2.076 178.238 176.300 -0.229 0.000 0.970 241 D CA 0.824 54.744 54.000 -0.133 0.000 0.851 241 D CB 0.149 40.891 40.800 -0.096 0.000 0.943 241 D HN 0.144 nan 8.370 nan 0.000 0.488 242 V N 1.374 121.147 119.914 -0.235 0.000 2.270 242 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 242 V C 2.470 178.419 176.094 -0.240 0.000 1.043 242 V CA 0.984 63.123 62.300 -0.268 0.000 1.014 242 V CB -0.215 31.445 31.823 -0.272 0.000 0.645 242 V HN 0.188 nan 8.190 nan 0.000 0.447 243 I N -0.157 120.275 120.570 -0.231 0.000 2.315 243 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 243 I C 2.437 178.511 176.117 -0.071 0.000 1.117 243 I CA 1.504 62.689 61.300 -0.191 0.000 1.404 243 I CB -1.133 36.779 38.000 -0.147 0.000 1.071 243 I HN 0.371 nan 8.210 nan 0.000 0.419 244 K N 1.092 121.449 120.400 -0.072 0.000 2.063 244 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 244 K C 2.148 178.728 176.600 -0.032 0.000 1.048 244 K CA 1.726 57.989 56.287 -0.039 0.000 0.928 244 K CB -0.138 32.329 32.500 -0.056 0.000 0.713 244 K HN 0.307 nan 8.250 nan 0.000 0.442 245 A N 0.818 123.590 122.820 -0.080 0.000 2.066 245 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 245 A C 1.907 179.496 177.584 0.010 0.000 1.157 245 A CA 0.864 52.863 52.037 -0.063 0.000 0.670 245 A CB -0.348 18.564 19.000 -0.146 0.000 0.804 245 A HN 0.164 nan 8.150 nan 0.000 0.453 246 L N -1.055 120.183 121.223 0.026 0.000 2.395 246 L HA -0.054 4.285 4.340 -0.001 0.000 0.218 246 L C 2.899 179.979 176.870 0.350 0.000 1.130 246 L CA 0.538 55.465 54.840 0.146 0.000 0.826 246 L CB -0.579 41.485 42.059 0.008 0.000 0.941 246 L HN 0.407 nan 8.230 nan 0.000 0.451 247 A N 0.909 123.864 122.820 0.225 0.000 1.841 247 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 247 A C 0.996 178.613 177.584 0.055 0.000 1.199 247 A CA 1.822 53.954 52.037 0.159 0.000 0.621 247 A CB -0.651 18.386 19.000 0.062 0.000 0.835 247 A HN 0.517 nan 8.150 nan 0.000 0.445 248 D N 0.000 120.424 120.400 0.039 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 248 D CA 0.000 54.006 54.000 0.010 0.000 0.868 248 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683