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 3mfp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEXGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HRKCF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.280 176.300 -0.034 0.000 2.045 1 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.017 0.000 0.688 2 E N -0.087 120.088 120.200 -0.043 0.000 1.249 2 E HA 0.148 4.497 4.350 -0.001 0.000 0.178 2 E C -0.450 176.123 176.600 -0.045 0.000 2.184 2 E CA -0.577 55.801 56.400 -0.037 0.000 1.279 2 E CB 0.169 29.852 29.700 -0.029 0.000 1.169 2 E HN 0.235 nan 8.360 nan 0.000 0.759 3 D N 0.625 121.003 120.400 -0.036 0.000 1.889 3 D HA -0.006 4.634 4.640 -0.001 0.000 0.278 3 D C -0.146 176.129 176.300 -0.041 0.000 1.077 3 D CA 0.949 54.927 54.000 -0.037 0.000 0.968 3 D CB 0.174 40.959 40.800 -0.026 0.000 1.201 3 D HN 0.437 nan 8.370 nan 0.000 0.448 4 E N -1.621 118.561 120.200 -0.030 0.000 3.900 4 E HA -0.253 4.096 4.350 -0.001 0.000 0.233 4 E C -0.378 176.199 176.600 -0.038 0.000 1.517 4 E CA 1.163 57.549 56.400 -0.024 0.000 2.421 4 E CB -0.619 29.074 29.700 -0.012 0.000 2.116 4 E HN 0.448 nan 8.360 nan 0.000 0.445 5 T N -1.658 112.881 114.554 -0.025 0.000 2.886 5 T HA 0.353 4.702 4.350 -0.001 0.000 0.341 5 T C -0.899 173.812 174.700 0.018 0.000 1.839 5 T CA -0.019 62.063 62.100 -0.030 0.000 1.052 5 T CB 1.037 69.850 68.868 -0.092 0.000 1.715 5 T HN 0.716 nan 8.240 nan 0.000 0.504 6 T N 0.543 115.161 114.554 0.106 0.000 2.902 6 T HA 0.861 5.210 4.350 -0.001 0.000 0.287 6 T C 0.076 174.804 174.700 0.046 0.000 1.048 6 T CA -0.245 61.938 62.100 0.138 0.000 0.941 6 T CB 1.026 70.063 68.868 0.282 0.000 1.432 6 T HN 1.158 nan 8.240 nan 0.000 0.586 7 A N 0.884 123.743 122.820 0.064 0.000 2.375 7 A HA 0.593 4.913 4.320 -0.001 0.000 0.291 7 A C -0.095 177.494 177.584 0.008 0.000 1.160 7 A CA -0.801 51.197 52.037 -0.064 0.000 0.747 7 A CB 0.342 19.446 19.000 0.174 0.000 1.170 7 A HN 0.866 nan 8.150 nan 0.000 0.458 8 L N 3.399 124.580 121.223 -0.070 0.000 2.742 8 L HA 0.033 4.373 4.340 -0.001 0.000 0.275 8 L C -0.311 176.550 176.870 -0.015 0.000 1.141 8 L CA 0.196 54.975 54.840 -0.101 0.000 0.987 8 L CB 0.205 42.228 42.059 -0.059 0.000 1.319 8 L HN 0.466 nan 8.230 nan 0.000 0.478 9 V N 4.172 124.064 119.914 -0.037 0.000 2.322 9 V HA 0.058 4.177 4.120 -0.001 0.000 0.258 9 V C 0.319 176.422 176.094 0.015 0.000 1.074 9 V CA -0.339 61.919 62.300 -0.069 0.000 0.909 9 V CB 1.147 32.764 31.823 -0.344 0.000 1.090 9 V HN 0.801 nan 8.190 nan 0.000 0.486 10 C N 5.136 124.442 119.300 0.010 0.000 2.264 10 C HA 0.500 4.959 4.460 -0.001 0.000 0.322 10 C C -0.040 175.008 174.990 0.095 0.000 1.210 10 C CA -0.719 58.331 59.018 0.054 0.000 1.539 10 C CB 0.017 27.736 27.740 -0.034 0.000 2.167 10 C HN 0.899 nan 8.230 nan 0.000 0.463 11 D N 4.466 124.954 120.400 0.147 0.000 2.396 11 D HA 0.189 4.828 4.640 -0.001 0.000 0.225 11 D C -0.016 176.334 176.300 0.083 0.000 1.121 11 D CA 0.062 54.137 54.000 0.125 0.000 0.853 11 D CB 0.456 41.379 40.800 0.204 0.000 1.043 11 D HN 0.573 nan 8.370 nan 0.000 0.500 12 N N 3.411 122.164 118.700 0.088 0.000 2.671 12 N HA 0.209 4.948 4.740 -0.001 0.000 0.274 12 N C 0.364 175.870 175.510 -0.006 0.000 1.188 12 N CA -0.087 52.988 53.050 0.043 0.000 1.065 12 N CB 0.932 39.494 38.487 0.125 0.000 1.415 12 N HN 0.439 nan 8.380 nan 0.000 0.511 13 G N -0.096 108.681 108.800 -0.038 0.000 2.507 13 G HA2 0.125 4.084 3.960 -0.001 0.000 0.271 13 G HA3 0.125 4.084 3.960 -0.001 0.000 0.271 13 G C 1.082 175.958 174.900 -0.039 0.000 1.189 13 G CA -0.503 44.579 45.100 -0.030 0.000 0.859 13 G HN 0.374 nan 8.290 nan 0.000 0.542 14 S N 0.399 116.076 115.700 -0.038 0.000 2.419 14 S HA -0.023 4.446 4.470 -0.001 0.000 0.235 14 S C 1.902 176.485 174.600 -0.029 0.000 1.019 14 S CA 1.558 59.726 58.200 -0.053 0.000 0.982 14 S CB -0.058 63.086 63.200 -0.093 0.000 0.789 14 S HN 0.961 nan 8.310 nan 0.000 0.490 15 G N -0.001 108.791 108.800 -0.013 0.000 2.692 15 G HA2 0.504 4.463 3.960 -0.001 0.000 0.201 15 G HA3 0.504 4.463 3.960 -0.001 0.000 0.201 15 G C 0.079 175.016 174.900 0.062 0.000 1.063 15 G CA -0.330 44.819 45.100 0.082 0.000 0.790 15 G HN 0.419 nan 8.290 nan 0.000 0.599 16 L N 1.529 122.734 121.223 -0.030 0.000 2.410 16 L HA 0.528 4.868 4.340 -0.001 0.000 0.270 16 L C -0.770 175.975 176.870 -0.209 0.000 0.983 16 L CA -1.040 53.731 54.840 -0.115 0.000 0.822 16 L CB 2.939 44.963 42.059 -0.058 0.000 1.285 16 L HN -0.245 nan 8.230 nan 0.000 0.409 17 V N 2.758 122.389 119.914 -0.472 0.000 2.461 17 V HA 0.241 4.361 4.120 -0.001 0.000 0.275 17 V C -0.107 175.767 176.094 -0.366 0.000 1.047 17 V CA -0.412 61.581 62.300 -0.511 0.000 0.955 17 V CB 1.290 32.507 31.823 -1.011 0.000 0.988 17 V HN 0.567 nan 8.190 nan 0.000 0.471 18 K N 4.074 124.398 120.400 -0.126 0.000 2.339 18 K HA 0.804 5.123 4.320 -0.001 0.000 0.264 18 K C -0.401 176.242 176.600 0.071 0.000 0.986 18 K CA 0.065 56.305 56.287 -0.079 0.000 0.866 18 K CB 1.845 34.362 32.500 0.028 0.000 1.103 18 K HN 0.861 nan 8.250 nan 0.000 0.441 19 A N 1.568 124.367 122.820 -0.035 0.000 2.539 19 A HA 0.947 5.266 4.320 -0.001 0.000 0.296 19 A C -0.443 177.176 177.584 0.058 0.000 1.073 19 A CA -0.188 51.933 52.037 0.140 0.000 0.700 19 A CB 1.795 20.800 19.000 0.008 0.000 1.296 19 A HN 0.700 nan 8.150 nan 0.000 0.405 20 G N -0.682 108.232 108.800 0.189 0.000 2.364 20 G HA2 0.532 4.492 3.960 -0.001 0.000 0.286 20 G HA3 0.532 4.492 3.960 -0.001 0.000 0.286 20 G C -1.751 173.119 174.900 -0.050 0.000 1.241 20 G CA -0.609 44.535 45.100 0.073 0.000 0.887 20 G HN 0.630 nan 8.290 nan 0.000 0.484 21 F N 1.487 121.587 119.950 0.249 0.000 2.443 21 F HA 0.684 5.210 4.527 -0.001 0.000 0.335 21 F C 1.010 176.904 175.800 0.157 0.000 1.104 21 F CA -0.146 57.934 58.000 0.133 0.000 1.013 21 F CB 2.062 41.098 39.000 0.061 0.000 1.136 21 F HN 0.648 nan 8.300 nan 0.000 0.470 22 A N 1.920 124.875 122.820 0.226 0.000 2.540 22 A HA 0.431 4.750 4.320 -0.001 0.000 0.239 22 A C 1.232 178.900 177.584 0.139 0.000 1.061 22 A CA 0.827 52.927 52.037 0.105 0.000 0.758 22 A CB -0.667 18.399 19.000 0.110 0.000 0.991 22 A HN 1.536 nan 8.150 nan 0.000 0.502 23 G N 1.919 110.767 108.800 0.081 0.000 2.308 23 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.221 23 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.221 23 G C 0.063 175.046 174.900 0.137 0.000 1.032 23 G CA 0.305 45.460 45.100 0.091 0.000 0.623 23 G HN 0.824 nan 8.290 nan 0.000 0.506 24 D N 1.453 121.995 120.400 0.236 0.000 2.382 24 D HA 0.340 4.979 4.640 -0.001 0.000 0.240 24 D C 1.096 177.566 176.300 0.284 0.000 1.146 24 D CA -0.077 54.069 54.000 0.244 0.000 0.897 24 D CB 0.520 41.498 40.800 0.296 0.000 1.197 24 D HN 0.288 nan 8.370 nan 0.000 0.432 25 D N -0.245 120.254 120.400 0.165 0.000 2.317 25 D HA 0.124 4.763 4.640 -0.001 0.000 0.211 25 D C 0.338 176.740 176.300 0.169 0.000 0.966 25 D CA 0.591 54.683 54.000 0.153 0.000 0.876 25 D CB 0.506 41.347 40.800 0.069 0.000 0.927 25 D HN 0.330 nan 8.370 nan 0.000 0.519 26 A N 0.917 123.726 122.820 -0.018 0.000 2.612 26 A HA 0.504 4.824 4.320 -0.001 0.000 0.293 26 A C -2.794 174.074 177.584 -1.194 0.000 1.075 26 A CA -1.205 50.540 52.037 -0.486 0.000 0.680 26 A CB 1.572 20.323 19.000 -0.415 0.000 1.279 26 A HN -0.250 nan 8.150 nan 0.000 0.411 27 P HA 0.255 nan 4.420 nan 0.000 0.271 27 P C -0.040 176.806 177.300 -0.758 0.000 1.216 27 P CA -0.042 62.017 63.100 -1.736 0.000 0.776 27 P CB 0.798 31.392 31.700 -1.843 0.000 0.881 28 R N 1.491 121.746 120.500 -0.408 0.000 2.246 28 R HA 0.258 4.597 4.340 -0.001 0.000 0.199 28 R C 0.547 176.755 176.300 -0.154 0.000 0.984 28 R CA 0.347 56.326 56.100 -0.202 0.000 1.015 28 R CB 0.378 30.655 30.300 -0.038 0.000 0.930 28 R HN 0.511 nan 8.270 nan 0.000 0.475 29 A N 1.075 123.796 122.820 -0.166 0.000 2.335 29 A HA 0.536 4.855 4.320 -0.001 0.000 0.304 29 A C -0.869 176.688 177.584 -0.045 0.000 1.118 29 A CA -0.478 51.537 52.037 -0.037 0.000 0.757 29 A CB 1.644 20.674 19.000 0.049 0.000 1.188 29 A HN -0.032 nan 8.150 nan 0.000 0.460 30 V N 3.916 123.839 119.914 0.015 0.000 2.447 30 V HA 0.673 4.792 4.120 -0.001 0.000 0.292 30 V C -0.926 175.229 176.094 0.102 0.000 1.021 30 V CA -0.320 61.959 62.300 -0.034 0.000 0.850 30 V CB 0.356 32.136 31.823 -0.072 0.000 1.005 30 V HN 0.889 nan 8.190 nan 0.000 0.426 31 F N 4.138 124.087 119.950 -0.001 0.000 2.645 31 F HA 0.931 5.457 4.527 -0.001 0.000 0.310 31 F C -3.159 172.644 175.800 0.005 0.000 1.102 31 F CA -3.169 54.837 58.000 0.012 0.000 0.952 31 F CB 1.549 40.572 39.000 0.037 0.000 1.326 31 F HN 0.196 nan 8.300 nan 0.000 0.456 32 P HA 0.183 nan 4.420 nan 0.000 0.271 32 P C -0.958 176.361 177.300 0.033 0.000 1.218 32 P CA -0.263 62.877 63.100 0.066 0.000 0.780 32 P CB 1.045 32.797 31.700 0.086 0.000 0.901 33 S N 2.760 118.449 115.700 -0.019 0.000 2.434 33 S HA 0.583 5.052 4.470 -0.001 0.000 0.318 33 S C 0.200 174.704 174.600 -0.159 0.000 1.062 33 S CA -0.367 57.801 58.200 -0.053 0.000 1.116 33 S CB -0.526 62.648 63.200 -0.044 0.000 0.977 33 S HN 0.268 nan 8.310 nan 0.000 0.480 34 I N 1.356 121.795 120.570 -0.218 0.000 3.181 34 I HA 0.491 4.661 4.170 -0.001 0.000 0.311 34 I C -1.214 174.762 176.117 -0.234 0.000 1.287 34 I CA -1.087 59.955 61.300 -0.430 0.000 0.958 34 I CB 2.102 39.794 38.000 -0.513 0.000 1.294 34 I HN 0.257 nan 8.210 nan 0.000 0.467 35 V N 1.414 121.190 119.914 -0.229 0.000 2.638 35 V HA 0.941 5.060 4.120 -0.001 0.000 0.306 35 V C -0.562 175.469 176.094 -0.104 0.000 1.052 35 V CA 0.006 62.233 62.300 -0.121 0.000 0.885 35 V CB 1.851 33.618 31.823 -0.092 0.000 0.999 35 V HN 0.937 nan 8.190 nan 0.000 0.424 36 G N 5.659 114.422 108.800 -0.062 0.000 2.768 36 G HA2 0.651 4.610 3.960 -0.001 0.000 0.297 36 G HA3 0.651 4.610 3.960 -0.001 0.000 0.297 36 G C -1.529 173.350 174.900 -0.035 0.000 1.430 36 G CA -0.718 44.350 45.100 -0.053 0.000 1.030 36 G HN 0.887 nan 8.290 nan 0.000 0.553 37 R N 1.513 121.992 120.500 -0.036 0.000 2.888 37 R HA 0.727 5.067 4.340 -0.001 0.000 0.264 37 R C -2.861 173.422 176.300 -0.028 0.000 1.045 37 R CA -1.819 54.260 56.100 -0.035 0.000 0.962 37 R CB 1.998 32.275 30.300 -0.038 0.000 1.210 37 R HN 0.266 nan 8.270 nan 0.000 0.479 38 P HA 0.013 nan 4.420 nan 0.000 0.258 38 P C -0.389 176.902 177.300 -0.016 0.000 1.172 38 P CA 0.317 63.415 63.100 -0.003 0.000 0.762 38 P CB 0.392 32.095 31.700 0.006 0.000 0.764 39 R N 2.070 122.553 120.500 -0.029 0.000 2.193 39 R HA -0.062 4.277 4.340 -0.001 0.000 0.213 39 R C 1.177 177.364 176.300 -0.187 0.000 1.055 39 R CA 1.228 57.261 56.100 -0.112 0.000 0.995 39 R CB -0.231 29.980 30.300 -0.148 0.000 0.893 39 R HN 0.659 nan 8.270 nan 0.000 0.459 40 H N -0.597 118.468 119.070 -0.008 0.000 2.681 40 H HA 0.115 4.671 4.556 -0.001 0.000 0.268 40 H C -0.151 175.172 175.328 -0.009 0.000 0.967 40 H CA -0.280 55.764 56.048 -0.007 0.000 1.233 40 H CB 0.547 30.305 29.762 -0.006 0.000 1.445 40 H HN -0.010 nan 8.280 nan 0.000 0.494 41 Q N 1.295 121.153 119.800 0.097 0.000 2.655 41 Q HA -0.171 4.168 4.340 -0.001 0.000 0.153 41 Q C -0.028 176.001 176.000 0.048 0.000 1.393 41 Q CA 0.437 56.269 55.803 0.048 0.000 0.622 41 Q CB -0.587 28.161 28.738 0.016 0.000 0.750 41 Q HN 0.638 nan 8.270 nan 0.000 0.315 42 G N 3.007 111.830 108.800 0.038 0.000 4.291 42 G HA2 0.380 4.339 3.960 -0.001 0.000 0.304 42 G HA3 0.380 4.339 3.960 -0.001 0.000 0.304 42 G C 0.419 175.324 174.900 0.009 0.000 1.264 42 G CA 0.232 45.346 45.100 0.024 0.000 1.039 42 G HN 0.829 nan 8.290 nan 0.000 0.578 43 V N 0.223 120.140 119.914 0.007 0.000 0.690 43 V HA -0.393 3.726 4.120 -0.001 0.000 0.092 43 V C 1.095 177.188 176.094 -0.003 0.000 0.782 43 V CA 3.854 66.154 62.300 -0.000 0.000 3.099 43 V CB -0.919 30.904 31.823 -0.000 0.000 0.190 43 V HN 1.720 nan 8.190 nan 0.000 0.089 44 M N -3.504 116.094 119.600 -0.004 0.000 1.460 44 M HA 0.074 4.554 4.480 -0.001 0.000 0.568 44 M C -0.315 175.982 176.300 -0.005 0.000 2.220 44 M CA 0.382 55.679 55.300 -0.005 0.000 0.525 44 M CB -0.365 32.231 32.600 -0.006 0.000 4.340 44 M HN 2.141 nan 8.290 nan 0.000 0.511 45 V N 2.282 122.193 119.914 -0.006 0.000 2.939 45 V HA 0.753 4.872 4.120 -0.001 0.000 0.320 45 V C -0.320 175.770 176.094 -0.006 0.000 1.101 45 V CA 1.623 63.920 62.300 -0.005 0.000 1.345 45 V CB 0.086 31.906 31.823 -0.005 0.000 1.079 45 V HN 2.100 nan 8.190 nan 0.000 0.549 46 G N 3.000 111.795 108.800 -0.007 0.000 2.346 46 G HA2 0.239 4.198 3.960 -0.001 0.000 0.294 46 G HA3 0.239 4.198 3.960 -0.001 0.000 0.294 46 G C -1.201 173.691 174.900 -0.012 0.000 1.294 46 G CA -0.024 45.071 45.100 -0.009 0.000 0.962 46 G HN 0.609 nan 8.290 nan 0.000 0.508 47 M N -1.456 118.135 119.600 -0.015 0.000 2.911 47 M HA 0.596 5.075 4.480 -0.001 0.000 0.399 47 M C 1.082 177.368 176.300 -0.024 0.000 1.769 47 M CA 0.463 55.750 55.300 -0.022 0.000 0.983 47 M CB 1.445 34.029 32.600 -0.027 0.000 2.806 47 M HN 2.485 nan 8.290 nan 0.000 0.621 48 G N 2.204 110.984 108.800 -0.033 0.000 2.145 48 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.176 48 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.176 48 G C -0.719 174.151 174.900 -0.051 0.000 1.013 48 G CA 0.411 45.490 45.100 -0.034 0.000 0.689 48 G HN 0.750 nan 8.290 nan 0.000 0.506 49 Q N -0.334 119.422 119.800 -0.074 0.000 2.399 49 Q HA 0.833 5.172 4.340 -0.001 0.000 0.276 49 Q C -0.730 175.157 176.000 -0.189 0.000 1.098 49 Q CA -1.139 54.599 55.803 -0.108 0.000 0.827 49 Q CB 1.757 30.444 28.738 -0.086 0.000 1.386 49 Q HN -0.043 nan 8.270 nan 0.000 0.443 50 K N 2.138 122.347 120.400 -0.318 0.000 2.235 50 K HA 0.204 4.523 4.320 -0.001 0.000 0.266 50 K C -0.313 176.015 176.600 -0.454 0.000 0.980 50 K CA -0.512 55.403 56.287 -0.620 0.000 0.849 50 K CB 1.621 33.200 32.500 -1.536 0.000 1.098 50 K HN 0.784 nan 8.250 nan 0.000 0.445 51 D N 1.504 121.720 120.400 -0.307 0.000 2.095 51 D HA -0.120 4.520 4.640 -0.001 0.000 0.192 51 D C 0.088 176.334 176.300 -0.090 0.000 0.990 51 D CA 1.662 55.578 54.000 -0.140 0.000 0.836 51 D CB 0.457 41.210 40.800 -0.077 0.000 0.979 51 D HN 0.527 nan 8.370 nan 0.000 0.447 52 S N -0.042 115.642 115.700 -0.027 0.000 2.062 52 S HA 0.213 4.682 4.470 -0.001 0.000 0.163 52 S C 0.346 175.034 174.600 0.147 0.000 1.612 52 S CA -0.808 57.408 58.200 0.027 0.000 1.251 52 S CB 0.076 63.282 63.200 0.009 0.000 1.174 52 S HN 0.085 nan 8.310 nan 0.000 0.428 53 Y N 1.373 121.621 120.300 -0.087 0.000 2.269 53 Y HA 0.075 4.625 4.550 -0.001 0.000 0.294 53 Y C 2.354 178.132 175.900 -0.204 0.000 1.120 53 Y CA -0.244 57.766 58.100 -0.150 0.000 1.159 53 Y CB -0.715 37.669 38.460 -0.128 0.000 1.024 53 Y HN 0.371 nan 8.280 nan 0.000 0.532 54 V N -1.113 118.818 119.914 0.028 0.000 0.654 54 V HA -0.484 3.635 4.120 -0.001 0.000 0.092 54 V C 1.939 178.003 176.094 -0.050 0.000 1.273 54 V CA 2.115 64.393 62.300 -0.037 0.000 3.214 54 V CB -1.846 29.928 31.823 -0.082 0.000 0.444 54 V HN 0.617 nan 8.190 nan 0.000 0.438 55 G N 0.861 109.597 108.800 -0.107 0.000 2.699 55 G HA2 -0.521 3.438 3.960 -0.001 0.000 0.408 55 G HA3 -0.521 3.438 3.960 -0.001 0.000 0.408 55 G C 0.579 175.517 174.900 0.064 0.000 1.112 55 G CA 2.459 47.525 45.100 -0.058 0.000 0.885 55 G HN 1.502 nan 8.290 nan 0.000 0.690 56 D N -0.900 119.527 120.400 0.044 0.000 2.259 56 D HA 0.099 4.738 4.640 -0.001 0.000 0.216 56 D C 2.111 178.443 176.300 0.054 0.000 0.961 56 D CA 1.523 55.570 54.000 0.077 0.000 0.878 56 D CB -0.416 40.436 40.800 0.086 0.000 1.009 56 D HN 0.607 nan 8.370 nan 0.000 0.490 57 E N 0.473 120.702 120.200 0.049 0.000 2.065 57 E HA -0.269 4.081 4.350 -0.001 0.000 0.201 57 E C 2.109 178.731 176.600 0.038 0.000 1.016 57 E CA 1.850 58.282 56.400 0.052 0.000 0.818 57 E CB -0.360 29.386 29.700 0.076 0.000 0.749 57 E HN 0.410 nan 8.360 nan 0.000 0.453 58 A N 0.970 123.807 122.820 0.028 0.000 1.859 58 A HA -0.412 3.907 4.320 -0.001 0.000 0.218 58 A C 2.006 179.605 177.584 0.026 0.000 1.242 58 A CA 2.535 54.582 52.037 0.017 0.000 0.661 58 A CB -1.156 17.843 19.000 -0.002 0.000 0.842 58 A HN 0.374 nan 8.150 nan 0.000 0.455 59 Q N -1.093 118.727 119.800 0.034 0.000 1.968 59 Q HA -0.310 4.029 4.340 -0.001 0.000 0.216 59 Q C 2.387 178.411 176.000 0.041 0.000 1.037 59 Q CA 2.308 58.137 55.803 0.043 0.000 0.889 59 Q CB -0.780 27.990 28.738 0.052 0.000 0.998 59 Q HN 0.671 nan 8.270 nan 0.000 0.417 60 S N 0.112 115.836 115.700 0.040 0.000 2.462 60 S HA -0.156 4.314 4.470 -0.001 0.000 0.243 60 S C 1.372 175.990 174.600 0.031 0.000 1.003 60 S CA 1.203 59.425 58.200 0.035 0.000 0.970 60 S CB -0.045 63.176 63.200 0.035 0.000 0.762 60 S HN 0.217 nan 8.310 nan 0.000 0.510 61 K N 0.967 121.385 120.400 0.029 0.000 2.675 61 K HA 0.213 4.532 4.320 -0.001 0.000 0.213 61 K C -0.283 176.333 176.600 0.026 0.000 1.074 61 K CA -0.359 55.943 56.287 0.024 0.000 1.172 61 K CB 0.165 32.676 32.500 0.019 0.000 0.927 61 K HN 0.276 nan 8.250 nan 0.000 0.471 62 R N -0.515 120.004 120.500 0.032 0.000 2.484 62 R HA 0.027 4.366 4.340 -0.001 0.000 0.293 62 R C 0.910 177.231 176.300 0.036 0.000 1.023 62 R CA 1.075 57.197 56.100 0.037 0.000 1.037 62 R CB 0.553 30.880 30.300 0.046 0.000 0.951 62 R HN 0.534 nan 8.270 nan 0.000 0.418 63 G N 2.553 111.376 108.800 0.038 0.000 2.376 63 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.208 63 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.208 63 G C 0.664 175.592 174.900 0.047 0.000 1.032 63 G CA 0.114 45.239 45.100 0.042 0.000 0.641 63 G HN 0.601 nan 8.290 nan 0.000 0.503 64 I N 1.749 122.341 120.570 0.037 0.000 2.286 64 I HA 0.206 4.375 4.170 -0.001 0.000 0.245 64 I C 1.475 177.614 176.117 0.035 0.000 1.104 64 I CA 1.333 62.657 61.300 0.041 0.000 1.397 64 I CB -0.132 37.884 38.000 0.026 0.000 1.072 64 I HN 0.433 nan 8.210 nan 0.000 0.417 65 L N -0.702 120.533 121.223 0.019 0.000 2.454 65 L HA 0.472 4.812 4.340 -0.001 0.000 0.256 65 L C 0.281 177.148 176.870 -0.005 0.000 1.136 65 L CA -0.167 54.674 54.840 0.002 0.000 0.804 65 L CB 0.233 42.289 42.059 -0.006 0.000 1.181 65 L HN -0.063 nan 8.230 nan 0.000 0.469 66 T N 0.158 114.698 114.554 -0.023 0.000 2.948 66 T HA 0.746 5.095 4.350 -0.001 0.000 0.285 66 T C -0.533 174.136 174.700 -0.052 0.000 1.019 66 T CA -0.713 61.368 62.100 -0.031 0.000 1.013 66 T CB 0.706 69.550 68.868 -0.040 0.000 1.117 66 T HN 0.616 nan 8.240 nan 0.000 0.533 67 L N 1.827 123.013 121.223 -0.062 0.000 2.354 67 L HA 0.713 5.052 4.340 -0.001 0.000 0.264 67 L C -0.156 176.622 176.870 -0.152 0.000 1.008 67 L CA -1.115 53.639 54.840 -0.142 0.000 0.819 67 L CB 2.265 44.225 42.059 -0.164 0.000 1.339 67 L HN 0.582 nan 8.230 nan 0.000 0.420 68 K N 1.473 121.712 120.400 -0.268 0.000 2.498 68 K HA 0.444 4.763 4.320 -0.001 0.000 0.254 68 K C -1.889 174.486 176.600 -0.374 0.000 0.933 68 K CA -0.674 55.499 56.287 -0.191 0.000 0.806 68 K CB 2.610 35.049 32.500 -0.102 0.000 1.301 68 K HN 0.373 nan 8.250 nan 0.000 0.432 69 Y N 2.395 122.660 120.300 -0.058 0.000 2.369 69 Y HA 0.207 4.757 4.550 -0.001 0.000 0.337 69 Y C -1.365 174.471 175.900 -0.108 0.000 0.961 69 Y CA -2.014 56.038 58.100 -0.079 0.000 1.186 69 Y CB 1.084 39.500 38.460 -0.074 0.000 1.139 69 Y HN 0.415 nan 8.280 nan 0.000 0.494 70 P HA -0.068 nan 4.420 nan 0.000 0.236 70 P C 0.320 177.526 177.300 -0.157 0.000 1.172 70 P CA 1.362 64.382 63.100 -0.134 0.000 0.759 70 P CB 0.223 31.800 31.700 -0.206 0.000 0.843 71 I N -1.788 118.740 120.570 -0.069 0.000 3.426 71 I HA 0.235 4.404 4.170 -0.001 0.000 0.329 71 I C 0.870 176.966 176.117 -0.036 0.000 1.553 71 I CA -0.719 60.531 61.300 -0.082 0.000 1.019 71 I CB -0.067 37.879 38.000 -0.090 0.000 1.376 71 I HN -0.100 nan 8.210 nan 0.000 0.525 75 I N 2.484 123.034 120.570 -0.034 0.000 2.359 75 I HA 0.409 4.579 4.170 -0.001 0.000 0.294 75 I C 0.042 176.096 176.117 -0.105 0.000 0.987 75 I CA -0.910 60.370 61.300 -0.033 0.000 1.225 75 I CB 1.978 39.974 38.000 -0.008 0.000 1.366 75 I HN -0.048 nan 8.210 nan 0.000 0.466 76 I N 5.393 125.866 120.570 -0.161 0.000 2.533 76 I HA 0.006 4.175 4.170 -0.001 0.000 0.284 76 I C 1.281 177.092 176.117 -0.511 0.000 1.109 76 I CA 0.359 61.419 61.300 -0.401 0.000 1.412 76 I CB 0.784 38.418 38.000 -0.610 0.000 1.396 76 I HN 0.712 nan 8.210 nan 0.000 0.543 77 T N 0.752 115.027 114.554 -0.464 0.000 3.003 77 T HA 0.133 4.482 4.350 -0.001 0.000 0.261 77 T C 0.461 174.904 174.700 -0.427 0.000 1.003 77 T CA -0.274 61.612 62.100 -0.356 0.000 0.917 77 T CB 0.092 68.856 68.868 -0.174 0.000 1.084 77 T HN 0.532 nan 8.240 nan 0.000 0.522 78 N N -0.389 117.973 118.700 -0.563 0.000 2.533 78 N HA 0.211 4.950 4.740 -0.001 0.000 0.289 78 N C -0.787 174.462 175.510 -0.435 0.000 1.103 78 N CA -0.528 52.295 53.050 -0.378 0.000 0.877 78 N CB 1.239 39.616 38.487 -0.184 0.000 1.419 78 N HN 0.267 nan 8.380 nan 0.000 0.517 79 W N 1.714 123.024 121.300 0.017 0.000 2.518 79 W HA 0.063 4.723 4.660 -0.002 0.000 0.273 79 W C 1.468 178.017 176.519 0.050 0.000 1.247 79 W CA 0.002 57.372 57.345 0.041 0.000 1.288 79 W CB 0.418 29.929 29.460 0.085 0.000 1.107 79 W HN 0.474 nan 8.180 nan 0.000 0.586 80 D N 0.310 120.833 120.400 0.204 0.000 2.123 80 D HA -0.153 4.486 4.640 -0.001 0.000 0.200 80 D C 1.487 177.839 176.300 0.087 0.000 0.976 80 D CA 1.394 55.482 54.000 0.147 0.000 0.831 80 D CB -0.501 40.361 40.800 0.103 0.000 0.974 80 D HN 0.106 nan 8.370 nan 0.000 0.469 81 D N 0.179 120.586 120.400 0.011 0.000 2.117 81 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 81 D C 1.985 178.238 176.300 -0.077 0.000 0.982 81 D CA 0.561 54.539 54.000 -0.037 0.000 0.828 81 D CB -0.227 40.520 40.800 -0.089 0.000 0.967 81 D HN 0.105 nan 8.370 nan 0.000 0.464 82 M N 1.006 120.512 119.600 -0.158 0.000 2.159 82 M HA -0.134 4.345 4.480 -0.001 0.000 0.263 82 M C 1.865 178.062 176.300 -0.172 0.000 1.063 82 M CA 1.409 56.489 55.300 -0.365 0.000 1.110 82 M CB -0.184 32.086 32.600 -0.550 0.000 1.374 82 M HN -0.030 nan 8.290 nan 0.000 0.411 83 E N -0.271 120.050 120.200 0.202 0.000 2.085 83 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 83 E C 1.800 178.673 176.600 0.454 0.000 0.994 83 E CA 1.514 58.219 56.400 0.507 0.000 0.801 83 E CB -0.014 29.926 29.700 0.399 0.000 0.743 83 E HN 0.554 nan 8.360 nan 0.000 0.453 84 K N 0.204 120.748 120.400 0.241 0.000 2.057 84 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 84 K C 2.220 178.947 176.600 0.211 0.000 1.049 84 K CA 1.484 57.900 56.287 0.215 0.000 0.931 84 K CB -0.140 32.429 32.500 0.115 0.000 0.714 84 K HN 0.232 nan 8.250 nan 0.000 0.440 85 I N -0.295 120.322 120.570 0.078 0.000 2.226 85 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 85 I C 2.072 178.293 176.117 0.174 0.000 1.100 85 I CA 1.025 62.370 61.300 0.074 0.000 1.374 85 I CB -0.249 37.677 38.000 -0.124 0.000 1.057 85 I HN 0.320 nan 8.210 nan 0.000 0.413 86 W N 0.540 121.902 121.300 0.103 0.000 2.388 86 W HA -0.191 4.468 4.660 -0.001 0.000 0.294 86 W C 2.685 179.092 176.519 -0.187 0.000 1.212 86 W CA 1.538 58.752 57.345 -0.219 0.000 1.271 86 W CB -1.284 28.024 29.460 -0.252 0.000 1.126 86 W HN 0.346 nan 8.180 nan 0.000 0.535 87 H N -1.375 117.968 119.070 0.454 0.000 2.353 87 H HA -0.225 4.331 4.556 -0.001 0.000 0.300 87 H C 2.255 177.792 175.328 0.348 0.000 1.090 87 H CA 2.612 59.014 56.048 0.590 0.000 1.327 87 H CB -0.420 29.692 29.762 0.583 0.000 1.383 87 H HN 0.099 nan 8.280 nan 0.000 0.508 88 H N -0.643 118.512 119.070 0.141 0.000 2.353 88 H HA -0.097 4.458 4.556 -0.001 0.000 0.300 88 H C 2.053 177.248 175.328 -0.222 0.000 1.090 88 H CA 2.289 58.253 56.048 -0.140 0.000 1.327 88 H CB -0.310 29.252 29.762 -0.333 0.000 1.383 88 H HN 0.360 nan 8.280 nan 0.000 0.508 89 T N 0.196 114.689 114.554 -0.102 0.000 2.652 89 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 89 T C 1.610 176.129 174.700 -0.301 0.000 1.039 89 T CA 1.729 63.739 62.100 -0.151 0.000 1.153 89 T CB -0.454 68.335 68.868 -0.132 0.000 0.863 89 T HN 0.191 nan 8.240 nan 0.000 0.428 90 F N -0.096 119.671 119.950 -0.305 0.000 2.098 90 F HA 0.114 4.640 4.527 -0.001 0.000 0.294 90 F C 2.108 177.558 175.800 -0.583 0.000 1.107 90 F CA 0.522 58.203 58.000 -0.533 0.000 1.234 90 F CB -0.894 37.633 39.000 -0.789 0.000 1.002 90 F HN 0.179 nan 8.300 nan 0.000 0.472 91 Y N -0.695 119.517 120.300 -0.147 0.000 2.448 91 Y HA 0.043 4.592 4.550 -0.001 0.000 0.289 91 Y C 1.822 177.597 175.900 -0.208 0.000 1.114 91 Y CA 0.899 58.884 58.100 -0.192 0.000 1.235 91 Y CB -0.688 37.568 38.460 -0.341 0.000 1.045 91 Y HN 0.091 nan 8.280 nan 0.000 0.554 92 N N -1.148 117.412 118.700 -0.234 0.000 2.482 92 N HA -0.046 4.693 4.740 -0.001 0.000 0.179 92 N C 1.444 176.729 175.510 -0.375 0.000 1.039 92 N CA 0.378 53.224 53.050 -0.340 0.000 0.884 92 N CB 0.313 38.430 38.487 -0.616 0.000 1.113 92 N HN 0.123 nan 8.380 nan 0.000 0.440 93 E N 1.057 120.980 120.200 -0.463 0.000 2.045 93 E HA 0.093 4.442 4.350 -0.001 0.000 0.190 93 E C 1.928 178.441 176.600 -0.145 0.000 0.968 93 E CA 0.588 56.813 56.400 -0.291 0.000 0.813 93 E CB 0.073 29.608 29.700 -0.276 0.000 0.780 93 E HN 0.276 nan 8.360 nan 0.000 0.455 94 L N 0.097 121.236 121.223 -0.141 0.000 2.270 94 L HA 0.123 4.463 4.340 -0.001 0.000 0.210 94 L C 0.370 177.230 176.870 -0.016 0.000 1.104 94 L CA 0.162 54.955 54.840 -0.078 0.000 0.804 94 L CB -0.114 41.831 42.059 -0.190 0.000 0.937 94 L HN 0.063 nan 8.230 nan 0.000 0.450 95 R N 0.237 120.699 120.500 -0.063 0.000 3.267 95 R HA -0.125 4.214 4.340 -0.001 0.000 0.254 95 R C -0.574 175.733 176.300 0.012 0.000 0.993 95 R CA 0.482 56.574 56.100 -0.015 0.000 0.670 95 R CB -2.222 28.087 30.300 0.015 0.000 1.125 95 R HN 0.338 nan 8.270 nan 0.000 0.434 96 V N -3.385 116.489 119.914 -0.066 0.000 3.019 96 V HA 0.940 5.059 4.120 -0.001 0.000 0.317 96 V C 0.253 176.260 176.094 -0.147 0.000 1.094 96 V CA -0.565 61.717 62.300 -0.030 0.000 1.000 96 V CB 2.283 34.046 31.823 -0.100 0.000 1.060 96 V HN 0.241 nan 8.190 nan 0.000 0.443 97 A N 2.672 125.490 122.820 -0.003 0.000 2.280 97 A HA 0.739 5.058 4.320 -0.001 0.000 0.320 97 A C -1.438 176.091 177.584 -0.092 0.000 1.366 97 A CA -1.623 50.390 52.037 -0.041 0.000 0.938 97 A CB 0.526 19.551 19.000 0.043 0.000 1.157 97 A HN 0.783 nan 8.150 nan 0.000 0.536 98 P HA -0.198 nan 4.420 nan 0.000 0.221 98 P C 1.073 178.214 177.300 -0.264 0.000 1.145 98 P CA 1.182 63.944 63.100 -0.564 0.000 0.795 98 P CB 0.210 31.125 31.700 -1.308 0.000 0.775 99 E N 0.862 120.977 120.200 -0.142 0.000 2.478 99 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 99 E C 0.932 177.460 176.600 -0.119 0.000 1.046 99 E CA 0.904 57.252 56.400 -0.087 0.000 0.870 99 E CB -0.525 29.158 29.700 -0.028 0.000 0.818 99 E HN 0.382 nan 8.360 nan 0.000 0.527 100 E N 0.039 120.125 120.200 -0.189 0.000 2.476 100 E HA 0.087 4.436 4.350 -0.001 0.000 0.199 100 E C -0.163 176.105 176.600 -0.554 0.000 1.021 100 E CA 0.064 56.248 56.400 -0.361 0.000 0.907 100 E CB 0.293 29.713 29.700 -0.467 0.000 0.974 100 E HN 0.321 nan 8.360 nan 0.000 0.489 101 H N 0.611 119.594 119.070 -0.145 0.000 2.744 101 H HA 0.257 4.812 4.556 -0.001 0.000 0.339 101 H C -2.592 172.590 175.328 -0.244 0.000 1.004 101 H CA -2.551 53.398 56.048 -0.164 0.000 1.257 101 H CB 1.442 31.127 29.762 -0.128 0.000 1.552 101 H HN -0.091 nan 8.280 nan 0.000 0.522 102 P HA -0.014 nan 4.420 nan 0.000 0.264 102 P C -0.292 176.737 177.300 -0.452 0.000 1.183 102 P CA 0.434 63.241 63.100 -0.488 0.000 0.763 102 P CB 0.571 31.699 31.700 -0.953 0.000 0.807 103 T N 4.029 118.421 114.554 -0.271 0.000 2.841 103 T HA 0.424 4.773 4.350 -0.001 0.000 0.285 103 T C -0.449 174.407 174.700 0.258 0.000 0.991 103 T CA -0.509 61.562 62.100 -0.048 0.000 0.966 103 T CB 0.569 69.410 68.868 -0.044 0.000 0.962 103 T HN 0.239 nan 8.240 nan 0.000 0.438 104 L N 5.246 126.733 121.223 0.441 0.000 2.264 104 L HA 0.629 4.968 4.340 -0.001 0.000 0.289 104 L C -1.178 175.787 176.870 0.159 0.000 1.044 104 L CA -0.632 54.495 54.840 0.478 0.000 0.807 104 L CB 0.303 42.615 42.059 0.422 0.000 1.192 104 L HN 0.551 nan 8.230 nan 0.000 0.425 105 L N 4.011 125.296 121.223 0.104 0.000 2.334 105 L HA 0.589 4.929 4.340 -0.001 0.000 0.273 105 L C 0.283 177.185 176.870 0.054 0.000 1.013 105 L CA -0.708 54.165 54.840 0.054 0.000 0.816 105 L CB 2.068 44.144 42.059 0.027 0.000 1.278 105 L HN 0.603 nan 8.230 nan 0.000 0.431 106 T N -1.131 113.464 114.554 0.067 0.000 2.929 106 T HA 0.632 4.981 4.350 -0.001 0.000 0.284 106 T C -0.576 174.170 174.700 0.076 0.000 1.014 106 T CA -0.723 61.401 62.100 0.040 0.000 1.051 106 T CB 1.877 70.758 68.868 0.022 0.000 1.028 106 T HN 0.755 nan 8.240 nan 0.000 0.485 107 E N 0.853 121.084 120.200 0.050 0.000 2.367 107 E HA 0.659 5.008 4.350 -0.001 0.000 0.273 107 E C -0.662 175.966 176.600 0.046 0.000 0.903 107 E CA -1.582 54.862 56.400 0.074 0.000 0.764 107 E CB 1.742 31.502 29.700 0.100 0.000 1.252 107 E HN 0.851 nan 8.360 nan 0.000 0.446 108 A N 2.390 125.241 122.820 0.052 0.000 2.406 108 A HA 0.423 4.742 4.320 -0.001 0.000 0.243 108 A C -2.194 175.413 177.584 0.039 0.000 1.082 108 A CA -1.091 50.969 52.037 0.038 0.000 0.786 108 A CB -0.545 18.477 19.000 0.037 0.000 1.029 108 A HN 0.538 nan 8.150 nan 0.000 0.495 109 P HA 0.273 nan 4.420 nan 0.000 0.268 109 P C 0.006 177.335 177.300 0.048 0.000 1.205 109 P CA 0.179 63.290 63.100 0.018 0.000 0.771 109 P CB 0.174 31.870 31.700 -0.007 0.000 0.858 110 L N -1.881 119.374 121.223 0.052 0.000 4.040 110 L HA -0.268 4.071 4.340 -0.001 0.000 0.410 110 L C 0.372 177.281 176.870 0.066 0.000 1.187 110 L CA -0.014 54.863 54.840 0.061 0.000 0.956 110 L CB -2.022 40.069 42.059 0.055 0.000 2.022 110 L HN 0.488 nan 8.230 nan 0.000 0.897 111 N N 1.601 120.346 118.700 0.075 0.000 2.475 111 N HA 0.326 5.066 4.740 -0.001 0.000 0.267 111 N C -2.086 173.462 175.510 0.063 0.000 1.169 111 N CA -1.094 52.001 53.050 0.076 0.000 0.947 111 N CB 0.818 39.359 38.487 0.090 0.000 1.061 111 N HN -0.048 nan 8.380 nan 0.000 0.466 112 P HA 0.024 nan 4.420 nan 0.000 0.267 112 P C 0.318 177.577 177.300 -0.067 0.000 1.200 112 P CA -0.054 63.061 63.100 0.026 0.000 0.772 112 P CB 0.581 32.312 31.700 0.051 0.000 0.855 113 K N 2.027 122.333 120.400 -0.157 0.000 2.044 113 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 113 K C 1.846 178.302 176.600 -0.240 0.000 1.049 113 K CA 1.955 57.962 56.287 -0.467 0.000 0.927 113 K CB -0.909 31.432 32.500 -0.265 0.000 0.713 113 K HN 0.450 nan 8.250 nan 0.000 0.443 114 A N 2.184 124.957 122.820 -0.079 0.000 1.972 114 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 114 A C 2.085 179.673 177.584 0.006 0.000 1.169 114 A CA 1.534 53.557 52.037 -0.025 0.000 0.635 114 A CB -0.565 18.445 19.000 0.016 0.000 0.810 114 A HN 0.343 nan 8.150 nan 0.000 0.446 115 N N -0.018 118.724 118.700 0.071 0.000 2.171 115 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 115 N C 1.976 177.581 175.510 0.158 0.000 1.021 115 N CA 1.365 54.552 53.050 0.228 0.000 0.854 115 N CB -0.329 38.327 38.487 0.282 0.000 0.994 115 N HN 0.589 nan 8.380 nan 0.000 0.426 116 R N 0.952 121.478 120.500 0.043 0.000 2.096 116 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 116 R C 1.764 178.080 176.300 0.026 0.000 1.127 116 R CA 1.338 57.461 56.100 0.039 0.000 0.968 116 R CB 0.012 30.279 30.300 -0.055 0.000 0.861 116 R HN 0.348 nan 8.270 nan 0.000 0.440 117 E N 0.051 120.241 120.200 -0.016 0.000 2.110 117 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 117 E C 1.875 178.467 176.600 -0.014 0.000 0.988 117 E CA 1.208 57.624 56.400 0.028 0.000 0.804 117 E CB 0.028 29.735 29.700 0.011 0.000 0.745 117 E HN 0.085 nan 8.360 nan 0.000 0.458 118 K N 0.954 121.254 120.400 -0.168 0.000 2.103 118 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 118 K C 1.908 178.298 176.600 -0.350 0.000 1.052 118 K CA 1.126 57.150 56.287 -0.439 0.000 0.945 118 K CB -0.042 31.827 32.500 -1.052 0.000 0.722 118 K HN 0.036 nan 8.250 nan 0.000 0.443 119 M N -0.269 119.262 119.600 -0.116 0.000 2.080 119 M HA -0.177 4.303 4.480 -0.001 0.000 0.260 119 M C 1.945 178.236 176.300 -0.014 0.000 1.068 119 M CA 2.169 57.570 55.300 0.169 0.000 1.109 119 M CB -0.603 32.189 32.600 0.320 0.000 1.342 119 M HN 0.096 nan 8.290 nan 0.000 0.405 120 T N -0.186 114.352 114.554 -0.028 0.000 2.708 120 T HA -0.228 4.121 4.350 -0.001 0.000 0.266 120 T C 1.748 176.329 174.700 -0.198 0.000 1.037 120 T CA 1.577 63.618 62.100 -0.099 0.000 1.146 120 T CB -0.323 68.603 68.868 0.098 0.000 0.865 120 T HN 0.471 nan 8.240 nan 0.000 0.435 121 Q N 0.315 120.106 119.800 -0.015 0.000 2.096 121 Q HA -0.113 4.226 4.340 -0.001 0.000 0.204 121 Q C 2.275 178.275 176.000 0.000 0.000 0.982 121 Q CA 1.501 57.345 55.803 0.068 0.000 0.850 121 Q CB -0.321 28.515 28.738 0.164 0.000 0.901 121 Q HN 0.541 nan 8.270 nan 0.000 0.422 122 I N 0.059 120.637 120.570 0.013 0.000 2.252 122 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 122 I C 2.406 178.574 176.117 0.085 0.000 1.102 122 I CA 0.743 62.106 61.300 0.105 0.000 1.385 122 I CB -0.230 37.966 38.000 0.327 0.000 1.064 122 I HN 0.354 nan 8.210 nan 0.000 0.414 123 M N -0.235 119.318 119.600 -0.078 0.000 2.080 123 M HA -0.201 4.279 4.480 -0.001 0.000 0.260 123 M C 2.386 178.576 176.300 -0.184 0.000 1.068 123 M CA 2.080 57.287 55.300 -0.155 0.000 1.109 123 M CB -1.032 31.282 32.600 -0.477 0.000 1.342 123 M HN 0.143 nan 8.290 nan 0.000 0.405 124 F N 0.560 120.390 119.950 -0.200 0.000 2.187 124 F HA -0.082 4.444 4.527 -0.001 0.000 0.295 124 F C 2.472 178.218 175.800 -0.090 0.000 1.091 124 F CA 1.092 58.967 58.000 -0.209 0.000 1.308 124 F CB -0.648 38.043 39.000 -0.516 0.000 1.030 124 F HN 0.266 nan 8.300 nan 0.000 0.487 125 E N -0.921 119.347 120.200 0.113 0.000 2.086 125 E HA -0.077 4.273 4.350 -0.001 0.000 0.190 125 E C 2.048 178.648 176.600 0.001 0.000 0.975 125 E CA 1.539 57.992 56.400 0.087 0.000 0.813 125 E CB -0.243 29.525 29.700 0.112 0.000 0.768 125 E HN 0.263 nan 8.360 nan 0.000 0.457 126 T N 0.352 114.857 114.554 -0.082 0.000 2.894 126 T HA -0.013 4.337 4.350 -0.001 0.000 0.258 126 T C 1.145 175.584 174.700 -0.436 0.000 1.043 126 T CA 0.841 62.757 62.100 -0.307 0.000 1.141 126 T CB -0.075 68.487 68.868 -0.510 0.000 0.873 126 T HN 0.040 nan 8.240 nan 0.000 0.449 127 F N 0.825 120.820 119.950 0.074 0.000 2.721 127 F HA 0.394 4.920 4.527 -0.001 0.000 0.301 127 F C 1.066 176.829 175.800 -0.061 0.000 1.096 127 F CA -0.723 57.285 58.000 0.014 0.000 1.308 127 F CB -0.443 38.518 39.000 -0.065 0.000 1.086 127 F HN 0.016 nan 8.300 nan 0.000 0.587 128 N N 0.901 119.658 118.700 0.096 0.000 2.735 128 N HA -0.184 4.555 4.740 -0.001 0.000 0.248 128 N C -0.273 175.268 175.510 0.053 0.000 1.083 128 N CA 0.644 53.746 53.050 0.088 0.000 0.703 128 N CB -1.353 37.174 38.487 0.066 0.000 1.005 128 N HN 0.148 nan 8.380 nan 0.000 0.550 129 V N -2.112 117.799 119.914 -0.005 0.000 2.963 129 V HA 0.332 4.452 4.120 -0.001 0.000 0.306 129 V C -0.683 175.452 176.094 0.069 0.000 1.077 129 V CA -0.381 61.869 62.300 -0.083 0.000 1.124 129 V CB 0.836 32.517 31.823 -0.236 0.000 0.987 129 V HN 0.093 nan 8.190 nan 0.000 0.487 130 P HA 0.267 nan 4.420 nan 0.000 0.231 130 P C 0.262 177.681 177.300 0.199 0.000 1.168 130 P CA 1.470 64.621 63.100 0.085 0.000 0.779 130 P CB 0.378 32.065 31.700 -0.022 0.000 0.844 131 A N -0.986 121.920 122.820 0.143 0.000 2.540 131 A HA 0.780 5.099 4.320 -0.001 0.000 0.291 131 A C -1.571 176.005 177.584 -0.014 0.000 1.083 131 A CA -0.583 51.581 52.037 0.211 0.000 0.650 131 A CB 0.770 19.819 19.000 0.082 0.000 1.292 131 A HN 0.032 nan 8.150 nan 0.000 0.435 132 M N -1.075 118.619 119.600 0.156 0.000 2.790 132 M HA 0.749 5.229 4.480 -0.001 0.000 0.272 132 M C -1.352 175.268 176.300 0.534 0.000 1.168 132 M CA -0.392 55.022 55.300 0.189 0.000 0.829 132 M CB 0.965 33.444 32.600 -0.202 0.000 1.675 132 M HN 1.060 nan 8.290 nan 0.000 0.505 133 Y N -0.219 120.317 120.300 0.392 0.000 2.553 133 Y HA 0.893 5.442 4.550 -0.002 0.000 0.347 133 Y C -1.792 174.178 175.900 0.115 0.000 1.019 133 Y CA -1.467 56.758 58.100 0.207 0.000 1.032 133 Y CB 2.184 40.569 38.460 -0.125 0.000 1.284 133 Y HN 0.743 nan 8.280 nan 0.000 0.466 134 V N 4.118 123.824 119.914 -0.347 0.000 2.495 134 V HA 0.901 5.021 4.120 -0.001 0.000 0.298 134 V C -0.612 175.301 176.094 -0.301 0.000 1.031 134 V CA -0.462 61.733 62.300 -0.176 0.000 0.871 134 V CB 1.294 33.088 31.823 -0.049 0.000 0.988 134 V HN 0.905 nan 8.190 nan 0.000 0.432 135 A N 5.136 127.871 122.820 -0.141 0.000 2.413 135 A HA 0.891 5.210 4.320 -0.001 0.000 0.307 135 A C -0.915 176.565 177.584 -0.174 0.000 1.087 135 A CA -0.679 51.227 52.037 -0.218 0.000 0.750 135 A CB 1.205 20.140 19.000 -0.109 0.000 1.296 135 A HN 0.734 nan 8.150 nan 0.000 0.423 136 I N 1.702 122.101 120.570 -0.286 0.000 2.342 136 I HA 0.122 4.291 4.170 -0.001 0.000 0.291 136 I C 1.266 177.304 176.117 -0.132 0.000 1.010 136 I CA -0.102 61.100 61.300 -0.163 0.000 1.308 136 I CB 1.599 39.496 38.000 -0.172 0.000 1.400 136 I HN 0.891 nan 8.210 nan 0.000 0.488 137 Q N 4.504 124.263 119.800 -0.069 0.000 2.084 137 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 137 Q C 2.236 178.204 176.000 -0.052 0.000 0.978 137 Q CA 1.742 57.518 55.803 -0.045 0.000 0.844 137 Q CB -0.127 28.605 28.738 -0.009 0.000 0.898 137 Q HN 0.906 nan 8.270 nan 0.000 0.426 138 A N 0.469 123.246 122.820 -0.071 0.000 1.902 138 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 138 A C 2.357 179.892 177.584 -0.081 0.000 1.181 138 A CA 1.322 53.310 52.037 -0.081 0.000 0.623 138 A CB -0.778 18.139 19.000 -0.139 0.000 0.818 138 A HN 0.222 nan 8.150 nan 0.000 0.443 139 V N 0.159 120.006 119.914 -0.113 0.000 2.343 139 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 139 V C 2.572 178.619 176.094 -0.078 0.000 1.051 139 V CA 1.981 64.204 62.300 -0.128 0.000 1.036 139 V CB -0.635 31.053 31.823 -0.226 0.000 0.654 139 V HN 0.585 nan 8.190 nan 0.000 0.451 140 L N -0.813 120.366 121.223 -0.073 0.000 2.046 140 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 140 L C 2.655 179.529 176.870 0.007 0.000 1.077 140 L CA 1.663 56.484 54.840 -0.031 0.000 0.747 140 L CB -0.720 41.292 42.059 -0.079 0.000 0.896 140 L HN 0.267 nan 8.230 nan 0.000 0.432 141 S N -0.042 115.655 115.700 -0.006 0.000 2.370 141 S HA -0.175 4.294 4.470 -0.001 0.000 0.226 141 S C 1.913 176.530 174.600 0.028 0.000 1.033 141 S CA 1.240 59.448 58.200 0.013 0.000 1.011 141 S CB -0.231 62.972 63.200 0.006 0.000 0.852 141 S HN 0.190 nan 8.310 nan 0.000 0.457 142 L N 0.423 121.654 121.223 0.013 0.000 2.083 142 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 142 L C 2.085 178.999 176.870 0.073 0.000 1.083 142 L CA 1.545 56.392 54.840 0.011 0.000 0.752 142 L CB -0.630 41.409 42.059 -0.034 0.000 0.899 142 L HN 0.359 nan 8.230 nan 0.000 0.433 143 Y N 0.005 120.250 120.300 -0.091 0.000 2.181 143 Y HA -0.228 4.322 4.550 -0.001 0.000 0.288 143 Y C 2.379 178.235 175.900 -0.074 0.000 1.146 143 Y CA 1.095 59.134 58.100 -0.102 0.000 1.164 143 Y CB -0.830 37.546 38.460 -0.139 0.000 0.982 143 Y HN 0.217 nan 8.280 nan 0.000 0.515 144 A N -0.541 122.336 122.820 0.095 0.000 1.902 144 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 144 A C 2.442 180.049 177.584 0.039 0.000 1.181 144 A CA 1.980 54.006 52.037 -0.018 0.000 0.623 144 A CB -1.059 17.933 19.000 -0.013 0.000 0.818 144 A HN 0.518 nan 8.150 nan 0.000 0.443 145 S N -0.939 114.795 115.700 0.058 0.000 2.378 145 S HA 0.135 4.605 4.470 -0.001 0.000 0.221 145 S C 1.790 176.421 174.600 0.053 0.000 1.037 145 S CA 1.695 59.922 58.200 0.045 0.000 1.069 145 S CB -0.979 62.241 63.200 0.032 0.000 1.006 145 S HN 1.880 nan 8.310 nan 0.000 0.423 146 G N 0.618 109.459 108.800 0.069 0.000 2.168 146 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.197 146 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.197 146 G C -0.064 174.847 174.900 0.020 0.000 0.997 146 G CA -0.293 44.844 45.100 0.061 0.000 0.658 146 G HN 0.465 nan 8.290 nan 0.000 0.513 147 R N 0.364 120.869 120.500 0.007 0.000 2.229 147 R HA 0.577 4.916 4.340 -0.001 0.000 0.328 147 R C 1.321 177.600 176.300 -0.035 0.000 1.009 147 R CA 0.293 56.385 56.100 -0.013 0.000 0.864 147 R CB 1.274 31.570 30.300 -0.006 0.000 1.085 147 R HN 0.109 nan 8.270 nan 0.000 0.453 148 T N 0.773 115.293 114.554 -0.056 0.000 2.942 148 T HA -0.014 4.335 4.350 -0.001 0.000 0.265 148 T C 0.516 175.156 174.700 -0.101 0.000 1.062 148 T CA 1.308 63.358 62.100 -0.085 0.000 1.139 148 T CB 0.286 69.088 68.868 -0.110 0.000 0.883 148 T HN 0.435 nan 8.240 nan 0.000 0.468 149 T N 0.097 114.593 114.554 -0.097 0.000 2.907 149 T HA 0.661 5.010 4.350 -0.001 0.000 0.292 149 T C -0.418 174.264 174.700 -0.031 0.000 1.043 149 T CA 0.182 62.224 62.100 -0.096 0.000 1.003 149 T CB 1.593 70.363 68.868 -0.164 0.000 1.084 149 T HN 0.577 nan 8.240 nan 0.000 0.483 150 G N 1.231 110.032 108.800 0.001 0.000 2.347 150 G HA2 0.219 4.178 3.960 -0.001 0.000 0.477 150 G HA3 0.219 4.178 3.960 -0.001 0.000 0.477 150 G C -1.813 173.084 174.900 -0.005 0.000 1.349 150 G CA -0.825 44.280 45.100 0.008 0.000 1.000 150 G HN 0.874 nan 8.290 nan 0.000 0.605 151 I N 0.678 121.241 120.570 -0.012 0.000 2.362 151 I HA 0.652 4.821 4.170 -0.001 0.000 0.289 151 I C -0.179 175.930 176.117 -0.013 0.000 0.994 151 I CA -1.094 60.188 61.300 -0.029 0.000 1.158 151 I CB 1.384 39.348 38.000 -0.060 0.000 1.315 151 I HN 0.417 nan 8.210 nan 0.000 0.451 152 V N 7.958 127.862 119.914 -0.017 0.000 2.509 152 V HA 0.262 4.381 4.120 -0.001 0.000 0.284 152 V C -0.174 175.921 176.094 0.001 0.000 1.047 152 V CA -0.612 61.685 62.300 -0.004 0.000 0.952 152 V CB 1.546 33.363 31.823 -0.010 0.000 0.988 152 V HN 0.556 nan 8.190 nan 0.000 0.469 153 L N 4.868 126.097 121.223 0.010 0.000 2.262 153 L HA 0.577 4.916 4.340 -0.001 0.000 0.288 153 L C -0.500 176.376 176.870 0.011 0.000 1.035 153 L CA 0.262 55.107 54.840 0.009 0.000 0.820 153 L CB 1.116 43.179 42.059 0.006 0.000 1.204 153 L HN 0.654 nan 8.230 nan 0.000 0.424 154 D N 3.276 123.689 120.400 0.022 0.000 2.453 154 D HA 0.288 4.927 4.640 -0.001 0.000 0.238 154 D C -1.350 174.960 176.300 0.017 0.000 1.088 154 D CA 0.020 54.035 54.000 0.025 0.000 0.854 154 D CB 1.548 42.374 40.800 0.043 0.000 1.076 154 D HN 0.437 nan 8.370 nan 0.000 0.533 155 S N 2.446 118.144 115.700 -0.003 0.000 2.530 155 S HA 0.727 5.197 4.470 -0.001 0.000 0.322 155 S C 0.280 174.870 174.600 -0.018 0.000 1.085 155 S CA -0.423 57.765 58.200 -0.020 0.000 1.096 155 S CB 0.941 64.125 63.200 -0.028 0.000 0.988 155 S HN 0.549 nan 8.310 nan 0.000 0.466 156 G N 3.073 111.860 108.800 -0.020 0.000 3.434 156 G HA2 0.235 4.194 3.960 -0.001 0.000 0.197 156 G HA3 0.235 4.194 3.960 -0.001 0.000 0.197 156 G C 0.214 175.093 174.900 -0.035 0.000 1.559 156 G CA 0.074 45.158 45.100 -0.027 0.000 0.852 156 G HN 0.614 nan 8.290 nan 0.000 0.682 157 D N -1.567 118.809 120.400 -0.040 0.000 2.490 157 D HA 0.159 4.798 4.640 -0.001 0.000 0.244 157 D C 2.151 178.412 176.300 -0.064 0.000 0.979 157 D CA 1.179 55.147 54.000 -0.053 0.000 0.924 157 D CB 0.153 40.916 40.800 -0.061 0.000 1.075 157 D HN 0.376 nan 8.370 nan 0.000 0.488 158 G N -0.332 108.429 108.800 -0.065 0.000 3.062 158 G HA2 0.371 4.331 3.960 -0.001 0.000 0.228 158 G HA3 0.371 4.331 3.960 -0.001 0.000 0.228 158 G C -0.269 174.586 174.900 -0.076 0.000 1.094 158 G CA 0.094 45.149 45.100 -0.075 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.541 159 V N -0.330 119.541 119.914 -0.072 0.000 3.120 159 V HA 0.729 4.849 4.120 -0.001 0.000 0.303 159 V C -1.518 174.503 176.094 -0.123 0.000 1.238 159 V CA -0.406 61.822 62.300 -0.119 0.000 1.008 159 V CB 2.421 34.183 31.823 -0.102 0.000 1.064 159 V HN 0.011 nan 8.190 nan 0.000 0.434 160 T N 3.628 118.052 114.554 -0.217 0.000 2.881 160 T HA 0.715 5.065 4.350 -0.001 0.000 0.290 160 T C -1.413 173.105 174.700 -0.304 0.000 1.000 160 T CA -0.263 61.734 62.100 -0.171 0.000 0.978 160 T CB 1.132 69.914 68.868 -0.144 0.000 0.997 160 T HN 0.816 nan 8.240 nan 0.000 0.443 161 H N 1.237 120.275 119.070 -0.053 0.000 2.747 161 H HA 0.540 5.095 4.556 -0.001 0.000 0.371 161 H C -0.633 174.662 175.328 -0.054 0.000 1.161 161 H CA -0.841 55.175 56.048 -0.053 0.000 1.167 161 H CB 1.318 31.051 29.762 -0.049 0.000 1.732 161 H HN 0.480 nan 8.280 nan 0.000 0.544 162 N N 0.823 119.574 118.700 0.085 0.000 2.446 162 N HA 0.450 5.190 4.740 -0.001 0.000 0.265 162 N C -1.520 173.996 175.510 0.009 0.000 0.975 162 N CA -0.563 52.500 53.050 0.022 0.000 0.928 162 N CB 2.120 40.598 38.487 -0.015 0.000 1.160 162 N HN 0.133 nan 8.380 nan 0.000 0.495 163 V N 3.255 123.157 119.914 -0.018 0.000 2.380 163 V HA 0.464 4.583 4.120 -0.001 0.000 0.286 163 V C -2.256 173.797 176.094 -0.069 0.000 1.015 163 V CA -1.641 60.624 62.300 -0.059 0.000 0.834 163 V CB 1.409 33.185 31.823 -0.077 0.000 1.009 163 V HN 0.595 nan 8.190 nan 0.000 0.428 164 P HA 0.540 nan 4.420 nan 0.000 0.285 164 P C -0.836 176.414 177.300 -0.084 0.000 1.259 164 P CA -0.220 62.834 63.100 -0.077 0.000 0.794 164 P CB 1.584 33.230 31.700 -0.090 0.000 0.940 165 I N 3.507 124.056 120.570 -0.034 0.000 2.499 165 I HA 0.322 4.491 4.170 -0.001 0.000 0.288 165 I C -1.029 175.131 176.117 0.072 0.000 1.048 165 I CA -0.801 60.488 61.300 -0.019 0.000 1.062 165 I CB 2.071 40.048 38.000 -0.038 0.000 1.238 165 I HN 0.272 nan 8.210 nan 0.000 0.426 166 Y N 5.147 125.434 120.300 -0.022 0.000 2.332 166 Y HA 0.337 4.887 4.550 -0.000 0.000 0.326 166 Y C 0.292 176.225 175.900 0.055 0.000 0.978 166 Y CA -0.724 57.386 58.100 0.017 0.000 1.205 166 Y CB 1.169 39.646 38.460 0.028 0.000 1.131 166 Y HN 0.680 nan 8.280 nan 0.000 0.462 167 E N 3.985 123.997 120.200 -0.314 0.000 2.360 167 E HA -0.239 4.111 4.350 -0.001 0.000 0.238 167 E C 1.000 177.593 176.600 -0.011 0.000 1.186 167 E CA 1.391 57.692 56.400 -0.165 0.000 0.719 167 E CB -1.196 28.448 29.700 -0.094 0.000 1.236 167 E HN 1.204 nan 8.360 nan 0.000 0.386 168 G N -1.064 107.730 108.800 -0.010 0.000 2.175 168 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.244 168 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.244 168 G C -0.382 174.565 174.900 0.078 0.000 0.982 168 G CA 0.182 45.279 45.100 -0.005 0.000 0.641 168 G HN 0.511 nan 8.290 nan 0.000 0.527 169 Y N 1.444 121.731 120.300 -0.020 0.000 2.352 169 Y HA 0.711 5.260 4.550 -0.002 0.000 0.339 169 Y C 0.031 175.927 175.900 -0.006 0.000 0.992 169 Y CA -1.835 56.260 58.100 -0.008 0.000 1.100 169 Y CB 1.463 39.938 38.460 0.024 0.000 1.192 169 Y HN 0.685 nan 8.280 nan 0.000 0.458 170 A N 7.513 130.168 122.820 -0.276 0.000 2.279 170 A HA 0.517 4.836 4.320 -0.001 0.000 0.306 170 A C -1.009 176.031 177.584 -0.907 0.000 1.300 170 A CA -0.653 51.127 52.037 -0.428 0.000 0.925 170 A CB -0.790 18.078 19.000 -0.220 0.000 1.152 170 A HN 0.763 nan 8.150 nan 0.000 0.544 171 L N 4.727 125.430 121.223 -0.868 0.000 2.456 171 L HA 0.232 4.571 4.340 -0.001 0.000 0.277 171 L C -1.596 175.026 176.870 -0.413 0.000 1.124 171 L CA -0.993 53.367 54.840 -0.801 0.000 0.880 171 L CB 0.258 42.111 42.059 -0.344 0.000 1.192 171 L HN 0.445 nan 8.230 nan 0.000 0.463 172 P HA -0.100 nan 4.420 nan 0.000 0.223 172 P C 0.902 178.026 177.300 -0.292 0.000 1.151 172 P CA 1.350 64.254 63.100 -0.326 0.000 0.787 172 P CB 0.114 31.619 31.700 -0.325 0.000 0.788 173 H N -1.443 117.588 119.070 -0.065 0.000 2.548 173 H HA 0.254 4.809 4.556 -0.001 0.000 0.268 173 H C 1.851 177.143 175.328 -0.061 0.000 0.975 173 H CA 0.710 56.731 56.048 -0.045 0.000 1.195 173 H CB -0.088 29.657 29.762 -0.029 0.000 1.397 173 H HN 0.088 nan 8.280 nan 0.000 0.572 174 A N 0.853 123.671 122.820 -0.004 0.000 1.984 174 A HA 0.110 4.429 4.320 -0.001 0.000 0.214 174 A C 0.905 178.462 177.584 -0.045 0.000 1.173 174 A CA -0.071 51.942 52.037 -0.040 0.000 0.673 174 A CB -0.196 18.756 19.000 -0.080 0.000 0.830 174 A HN 0.191 nan 8.150 nan 0.000 0.453 175 I N 2.455 122.994 120.570 -0.053 0.000 2.710 175 I HA 0.067 4.236 4.170 -0.001 0.000 0.286 175 I C 0.373 176.502 176.117 0.019 0.000 1.181 175 I CA 0.432 61.719 61.300 -0.021 0.000 1.430 175 I CB 0.361 38.339 38.000 -0.037 0.000 1.367 175 I HN 0.359 nan 8.210 nan 0.000 0.577 176 M N 5.409 125.033 119.600 0.040 0.000 2.644 176 M HA 0.630 5.109 4.480 -0.001 0.000 0.304 176 M C -0.741 175.574 176.300 0.026 0.000 1.215 176 M CA -0.824 54.490 55.300 0.023 0.000 0.871 176 M CB 2.067 34.654 32.600 -0.022 0.000 1.740 176 M HN 0.460 nan 8.290 nan 0.000 0.464 177 R N 0.990 121.462 120.500 -0.047 0.000 2.668 177 R HA 0.843 5.182 4.340 -0.001 0.000 0.279 177 R C -1.486 174.694 176.300 -0.201 0.000 0.976 177 R CA -1.004 54.975 56.100 -0.201 0.000 0.978 177 R CB 2.260 32.484 30.300 -0.127 0.000 1.133 177 R HN 0.632 nan 8.270 nan 0.000 0.484 178 L N 1.064 122.121 121.223 -0.278 0.000 2.431 178 L HA 0.241 4.580 4.340 -0.001 0.000 0.266 178 L C 0.581 177.339 176.870 -0.187 0.000 0.978 178 L CA -0.097 54.627 54.840 -0.194 0.000 0.822 178 L CB 1.867 43.817 42.059 -0.181 0.000 1.310 178 L HN 0.608 nan 8.230 nan 0.000 0.409 179 D N 1.973 122.292 120.400 -0.134 0.000 2.117 179 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 179 D C 0.736 176.967 176.300 -0.116 0.000 0.982 179 D CA 0.882 54.813 54.000 -0.115 0.000 0.828 179 D CB 0.343 41.091 40.800 -0.086 0.000 0.967 179 D HN 0.525 nan 8.370 nan 0.000 0.464 180 L N -0.067 121.085 121.223 -0.119 0.000 2.456 180 L HA 0.386 4.725 4.340 -0.001 0.000 0.272 180 L C -0.261 176.546 176.870 -0.105 0.000 1.189 180 L CA 0.237 55.012 54.840 -0.109 0.000 0.846 180 L CB 1.098 43.083 42.059 -0.124 0.000 1.111 180 L HN 0.032 nan 8.230 nan 0.000 0.475 181 A N 2.930 125.701 122.820 -0.081 0.000 4.812 181 A HA 0.598 4.917 4.320 -0.001 0.000 0.246 181 A C 0.945 178.511 177.584 -0.031 0.000 0.986 181 A CA -0.084 51.917 52.037 -0.059 0.000 0.616 181 A CB -0.417 18.547 19.000 -0.060 0.000 1.826 181 A HN 0.948 nan 8.150 nan 0.000 0.887 182 G N 0.191 108.982 108.800 -0.017 0.000 2.432 182 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 182 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 182 G C 1.453 176.345 174.900 -0.013 0.000 1.135 182 G CA 1.521 46.624 45.100 0.005 0.000 0.767 182 G HN 0.969 nan 8.290 nan 0.000 0.550 183 R N 0.544 121.017 120.500 -0.045 0.000 2.091 183 R HA -0.065 4.274 4.340 -0.001 0.000 0.238 183 R C 1.628 177.908 176.300 -0.033 0.000 1.136 183 R CA 1.837 57.900 56.100 -0.061 0.000 0.959 183 R CB -0.713 29.524 30.300 -0.105 0.000 0.856 183 R HN 0.238 nan 8.270 nan 0.000 0.437 184 D N 1.289 121.671 120.400 -0.029 0.000 2.117 184 D HA -0.080 4.559 4.640 -0.001 0.000 0.198 184 D C 2.237 178.559 176.300 0.037 0.000 0.982 184 D CA 1.150 55.143 54.000 -0.012 0.000 0.828 184 D CB -0.046 40.727 40.800 -0.045 0.000 0.967 184 D HN 0.285 nan 8.370 nan 0.000 0.464 185 L N 0.906 122.153 121.223 0.039 0.000 2.083 185 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 185 L C 2.620 179.546 176.870 0.093 0.000 1.083 185 L CA 1.045 55.943 54.840 0.096 0.000 0.752 185 L CB -0.729 41.382 42.059 0.086 0.000 0.899 185 L HN 0.014 nan 8.230 nan 0.000 0.433 186 T N -0.838 113.742 114.554 0.044 0.000 2.777 186 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 186 T C 1.448 176.158 174.700 0.017 0.000 1.040 186 T CA 1.418 63.525 62.100 0.011 0.000 1.141 186 T CB -0.199 68.665 68.868 -0.005 0.000 0.868 186 T HN 0.306 nan 8.240 nan 0.000 0.444 187 D N 0.080 120.504 120.400 0.040 0.000 2.144 187 D HA -0.084 4.555 4.640 -0.001 0.000 0.199 187 D C 1.685 178.047 176.300 0.103 0.000 0.984 187 D CA 0.940 54.973 54.000 0.056 0.000 0.834 187 D CB -0.361 40.470 40.800 0.051 0.000 0.955 187 D HN 0.396 nan 8.370 nan 0.000 0.465 188 Y N 1.074 121.366 120.300 -0.015 0.000 2.200 188 Y HA -0.106 4.444 4.550 -0.001 0.000 0.290 188 Y C 2.088 177.975 175.900 -0.021 0.000 1.137 188 Y CA 0.690 58.786 58.100 -0.007 0.000 1.163 188 Y CB -0.483 37.981 38.460 0.008 0.000 0.988 188 Y HN -0.090 nan 8.280 nan 0.000 0.518 189 L N 0.044 121.218 121.223 -0.082 0.000 2.083 189 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 189 L C 2.180 178.933 176.870 -0.194 0.000 1.083 189 L CA 1.832 56.548 54.840 -0.206 0.000 0.752 189 L CB -0.669 41.298 42.059 -0.153 0.000 0.899 189 L HN 0.298 nan 8.230 nan 0.000 0.433 190 M N -0.929 118.602 119.600 -0.116 0.000 2.080 190 M HA -0.232 4.247 4.480 -0.001 0.000 0.260 190 M C 2.253 178.555 176.300 0.003 0.000 1.068 190 M CA 1.946 57.214 55.300 -0.052 0.000 1.109 190 M CB -0.411 32.205 32.600 0.027 0.000 1.342 190 M HN 0.093 nan 8.290 nan 0.000 0.405 191 K N 1.601 121.983 120.400 -0.030 0.000 2.057 191 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 191 K C 1.596 178.142 176.600 -0.090 0.000 1.049 191 K CA 1.534 57.806 56.287 -0.026 0.000 0.931 191 K CB -0.709 31.796 32.500 0.009 0.000 0.714 191 K HN 0.580 nan 8.250 nan 0.000 0.440 192 I N -2.152 118.274 120.570 -0.240 0.000 2.546 192 I HA -0.103 4.067 4.170 -0.001 0.000 0.255 192 I C 1.740 177.788 176.117 -0.116 0.000 1.163 192 I CA 1.077 62.222 61.300 -0.258 0.000 1.457 192 I CB -0.265 37.449 38.000 -0.477 0.000 1.092 192 I HN -0.011 nan 8.210 nan 0.000 0.434 193 L N 1.068 122.265 121.223 -0.044 0.000 2.217 193 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 193 L C 2.525 179.544 176.870 0.249 0.000 1.107 193 L CA 1.344 56.267 54.840 0.139 0.000 0.783 193 L CB -0.680 41.461 42.059 0.136 0.000 0.919 193 L HN 0.276 nan 8.230 nan 0.000 0.442 194 T N -1.197 113.463 114.554 0.177 0.000 2.962 194 T HA -0.190 4.159 4.350 -0.001 0.000 0.270 194 T C 1.700 176.418 174.700 0.031 0.000 1.088 194 T CA 0.897 63.078 62.100 0.136 0.000 1.127 194 T CB -0.039 68.900 68.868 0.119 0.000 0.883 194 T HN 0.369 nan 8.240 nan 0.000 0.493 195 E N 1.249 121.442 120.200 -0.012 0.000 2.153 195 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 195 E C 2.139 178.686 176.600 -0.089 0.000 0.988 195 E CA 0.800 57.169 56.400 -0.053 0.000 0.811 195 E CB 0.055 29.711 29.700 -0.073 0.000 0.746 195 E HN 0.331 nan 8.360 nan 0.000 0.466 196 R N -1.203 119.219 120.500 -0.130 0.000 2.323 196 R HA 0.011 4.350 4.340 -0.001 0.000 0.198 196 R C 1.112 177.198 176.300 -0.356 0.000 0.988 196 R CA 0.651 56.598 56.100 -0.254 0.000 1.041 196 R CB 0.462 30.537 30.300 -0.375 0.000 0.926 196 R HN 0.390 nan 8.270 nan 0.000 0.476 197 G N -0.521 108.135 108.800 -0.239 0.000 2.184 197 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.206 197 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.206 197 G C -0.138 174.681 174.900 -0.135 0.000 0.995 197 G CA -0.428 44.557 45.100 -0.190 0.000 0.651 197 G HN 0.158 nan 8.290 nan 0.000 0.511 198 Y N 0.849 121.151 120.300 0.003 0.000 2.260 198 Y HA 0.680 5.229 4.550 -0.001 0.000 0.339 198 Y C 1.036 176.877 175.900 -0.099 0.000 1.317 198 Y CA -0.638 57.435 58.100 -0.046 0.000 1.514 198 Y CB 1.197 39.716 38.460 0.098 0.000 1.382 198 Y HN 0.139 nan 8.280 nan 0.000 0.581 199 S N 1.192 116.822 115.700 -0.117 0.000 2.746 199 S HA 0.550 5.019 4.470 -0.001 0.000 0.273 199 S C -1.749 172.633 174.600 -0.363 0.000 1.172 199 S CA -0.513 57.603 58.200 -0.141 0.000 1.116 199 S CB -0.706 62.432 63.200 -0.103 0.000 1.057 199 S HN 0.410 nan 8.310 nan 0.000 0.483 200 F N 4.387 124.360 119.950 0.040 0.000 2.366 200 F HA 0.391 4.917 4.527 -0.001 0.000 0.366 200 F C 0.952 176.761 175.800 0.015 0.000 1.096 200 F CA -0.553 57.457 58.000 0.016 0.000 1.060 200 F CB 1.747 40.746 39.000 -0.003 0.000 1.282 200 F HN 0.442 nan 8.300 nan 0.000 0.450 201 V N -1.659 118.334 119.914 0.130 0.000 3.245 201 V HA 0.149 4.268 4.120 -0.001 0.000 0.246 201 V C 0.827 176.968 176.094 0.078 0.000 1.487 201 V CA 0.542 62.896 62.300 0.090 0.000 1.154 201 V CB 0.168 32.023 31.823 0.052 0.000 0.971 201 V HN 0.517 nan 8.190 nan 0.000 0.443 202 T N -1.267 113.329 114.554 0.071 0.000 2.698 202 T HA 0.203 4.553 4.350 -0.001 0.000 0.295 202 T C 1.198 175.942 174.700 0.074 0.000 1.007 202 T CA 0.965 63.102 62.100 0.062 0.000 0.980 202 T CB 0.702 69.601 68.868 0.052 0.000 1.036 202 T HN 0.286 nan 8.240 nan 0.000 0.526 203 T N 0.983 115.575 114.554 0.062 0.000 2.708 203 T HA -0.022 4.327 4.350 -0.001 0.000 0.266 203 T C 2.400 177.145 174.700 0.075 0.000 1.037 203 T CA 1.437 63.577 62.100 0.067 0.000 1.146 203 T CB -0.954 67.945 68.868 0.052 0.000 0.865 203 T HN 0.774 nan 8.240 nan 0.000 0.435 204 A N 1.471 124.334 122.820 0.071 0.000 1.933 204 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 204 A C 2.157 179.805 177.584 0.108 0.000 1.175 204 A CA 1.751 53.835 52.037 0.078 0.000 0.628 204 A CB -0.544 18.496 19.000 0.068 0.000 0.814 204 A HN 0.581 nan 8.150 nan 0.000 0.444 205 E N -0.955 119.323 120.200 0.131 0.000 2.150 205 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 205 E C 2.215 178.926 176.600 0.185 0.000 0.985 205 E CA 1.053 57.591 56.400 0.230 0.000 0.814 205 E CB -0.128 29.727 29.700 0.258 0.000 0.752 205 E HN 0.641 nan 8.360 nan 0.000 0.466 206 R N 1.086 121.657 120.500 0.117 0.000 2.081 206 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 206 R C 1.924 178.249 176.300 0.042 0.000 1.131 206 R CA 1.360 57.501 56.100 0.068 0.000 0.960 206 R CB 0.103 30.444 30.300 0.069 0.000 0.856 206 R HN 0.011 nan 8.270 nan 0.000 0.436 207 E N 0.590 120.828 120.200 0.064 0.000 2.110 207 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 207 E C 2.035 178.662 176.600 0.044 0.000 0.988 207 E CA 1.116 57.550 56.400 0.057 0.000 0.804 207 E CB -0.244 29.498 29.700 0.070 0.000 0.745 207 E HN 0.449 nan 8.360 nan 0.000 0.458 208 I N 0.372 120.980 120.570 0.064 0.000 2.179 208 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 208 I C 2.251 178.295 176.117 -0.122 0.000 1.088 208 I CA 0.793 62.127 61.300 0.058 0.000 1.357 208 I CB 0.050 38.150 38.000 0.167 0.000 1.051 208 I HN -0.068 nan 8.210 nan 0.000 0.409 209 V N 0.441 120.239 119.914 -0.192 0.000 2.427 209 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 209 V C 2.519 178.492 176.094 -0.201 0.000 1.051 209 V CA 1.886 63.984 62.300 -0.335 0.000 1.048 209 V CB -0.804 30.805 31.823 -0.358 0.000 0.666 209 V HN 0.413 nan 8.190 nan 0.000 0.456 210 R N 0.222 120.664 120.500 -0.097 0.000 2.105 210 R HA -0.245 4.094 4.340 -0.001 0.000 0.239 210 R C 2.078 178.350 176.300 -0.047 0.000 1.135 210 R CA 2.279 58.349 56.100 -0.050 0.000 0.967 210 R CB -0.378 29.917 30.300 -0.010 0.000 0.861 210 R HN 0.593 nan 8.270 nan 0.000 0.442 211 D N -0.101 120.274 120.400 -0.041 0.000 2.117 211 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 211 D C 1.847 178.107 176.300 -0.067 0.000 0.982 211 D CA 1.270 55.273 54.000 0.005 0.000 0.828 211 D CB 0.032 40.898 40.800 0.110 0.000 0.967 211 D HN 0.289 nan 8.370 nan 0.000 0.464 212 I N 0.301 120.690 120.570 -0.301 0.000 2.179 212 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 212 I C 2.497 178.513 176.117 -0.169 0.000 1.088 212 I CA 1.039 62.074 61.300 -0.441 0.000 1.357 212 I CB -0.303 37.275 38.000 -0.704 0.000 1.051 212 I HN 0.047 nan 8.210 nan 0.000 0.409 213 K N 1.280 121.606 120.400 -0.123 0.000 2.009 213 K HA -0.241 4.078 4.320 -0.001 0.000 0.210 213 K C 1.906 178.547 176.600 0.068 0.000 1.049 213 K CA 1.924 58.206 56.287 -0.008 0.000 0.929 213 K CB -0.082 32.421 32.500 0.005 0.000 0.714 213 K HN 0.370 nan 8.250 nan 0.000 0.440 214 E N -0.106 120.111 120.200 0.028 0.000 2.274 214 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 214 E C 1.833 178.459 176.600 0.043 0.000 0.996 214 E CA 0.924 57.335 56.400 0.019 0.000 0.840 214 E CB 0.197 29.890 29.700 -0.010 0.000 0.772 214 E HN 0.303 nan 8.360 nan 0.000 0.491 215 K N -0.152 120.286 120.400 0.063 0.000 2.276 215 K HA 0.137 4.456 4.320 -0.001 0.000 0.198 215 K C 1.631 178.300 176.600 0.115 0.000 1.052 215 K CA 0.414 56.756 56.287 0.092 0.000 0.984 215 K CB 0.541 33.123 32.500 0.138 0.000 0.836 215 K HN 0.044 nan 8.250 nan 0.000 0.490 216 L N -0.193 121.099 121.223 0.115 0.000 2.878 216 L HA 0.207 4.547 4.340 -0.001 0.000 0.253 216 L C 0.397 177.397 176.870 0.216 0.000 1.135 216 L CA -0.424 54.505 54.840 0.149 0.000 0.943 216 L CB 0.861 42.986 42.059 0.110 0.000 1.307 216 L HN 0.041 nan 8.230 nan 0.000 0.545 217 C N 0.660 120.085 119.300 0.208 0.000 2.595 217 C HA 0.401 4.860 4.460 -0.001 0.000 0.384 217 C C 0.009 175.226 174.990 0.378 0.000 1.289 217 C CA -0.320 58.829 59.018 0.219 0.000 2.372 217 C CB -0.138 27.694 27.740 0.152 0.000 2.593 217 C HN 0.407 nan 8.230 nan 0.000 0.639 218 Y N -1.670 118.720 120.300 0.150 0.000 2.656 218 Y HA 0.690 5.239 4.550 -0.001 0.000 0.334 218 Y C -1.203 174.739 175.900 0.069 0.000 1.179 218 Y CA -1.318 56.869 58.100 0.144 0.000 1.050 218 Y CB 0.368 38.913 38.460 0.141 0.000 1.308 218 Y HN 0.289 nan 8.280 nan 0.000 0.456 219 V N 2.761 122.770 119.914 0.159 0.000 2.439 219 V HA 0.730 4.849 4.120 -0.001 0.000 0.282 219 V C 0.574 176.739 176.094 0.118 0.000 1.039 219 V CA -0.273 62.054 62.300 0.044 0.000 0.913 219 V CB 0.871 32.737 31.823 0.073 0.000 0.983 219 V HN 1.061 nan 8.190 nan 0.000 0.460 220 A N 3.874 126.684 122.820 -0.017 0.000 2.406 220 A HA 0.387 4.706 4.320 -0.001 0.000 0.243 220 A C 0.942 178.474 177.584 -0.087 0.000 1.082 220 A CA -0.224 51.780 52.037 -0.056 0.000 0.786 220 A CB 0.167 19.042 19.000 -0.208 0.000 1.029 220 A HN 0.801 nan 8.150 nan 0.000 0.495 221 L N 0.057 121.231 121.223 -0.081 0.000 2.156 221 L HA 0.111 4.450 4.340 -0.001 0.000 0.208 221 L C 0.374 177.172 176.870 -0.121 0.000 1.095 221 L CA 2.039 56.825 54.840 -0.092 0.000 0.770 221 L CB -0.374 41.643 42.059 -0.071 0.000 0.914 221 L HN 0.802 nan 8.230 nan 0.000 0.439 222 D N -2.455 117.871 120.400 -0.123 0.000 2.688 222 D HA -0.047 4.592 4.640 -0.001 0.000 0.210 222 D C 0.297 176.560 176.300 -0.061 0.000 1.333 222 D CA -0.401 53.541 54.000 -0.096 0.000 0.920 222 D CB 0.610 41.361 40.800 -0.082 0.000 1.554 222 D HN -0.053 nan 8.370 nan 0.000 0.579 223 F N 3.858 123.727 119.950 -0.135 0.000 2.095 223 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 223 F C 1.820 177.625 175.800 0.009 0.000 1.104 223 F CA 1.835 59.808 58.000 -0.045 0.000 1.232 223 F CB 0.338 39.345 39.000 0.011 0.000 0.987 223 F HN 0.397 nan 8.300 nan 0.000 0.475 224 E N 0.437 120.663 120.200 0.043 0.000 2.051 224 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 224 E C 1.868 178.398 176.600 -0.117 0.000 0.991 224 E CA 1.700 58.080 56.400 -0.033 0.000 0.799 224 E CB -0.556 29.180 29.700 0.059 0.000 0.748 224 E HN 0.381 nan 8.360 nan 0.000 0.449 225 N N 0.082 118.719 118.700 -0.104 0.000 2.270 225 N HA -0.116 4.623 4.740 -0.001 0.000 0.181 225 N C 1.555 176.962 175.510 -0.172 0.000 1.016 225 N CA 0.918 53.901 53.050 -0.112 0.000 0.870 225 N CB -0.087 38.347 38.487 -0.089 0.000 0.979 225 N HN 0.099 nan 8.380 nan 0.000 0.431 226 E N 0.130 120.161 120.200 -0.281 0.000 2.072 226 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 226 E C 1.648 178.059 176.600 -0.314 0.000 0.985 226 E CA 0.968 57.094 56.400 -0.457 0.000 0.801 226 E CB -0.011 29.137 29.700 -0.920 0.000 0.750 226 E HN 0.171 nan 8.360 nan 0.000 0.452 227 M N -0.130 119.317 119.600 -0.254 0.000 2.159 227 M HA -0.082 4.397 4.480 -0.001 0.000 0.263 227 M C 2.292 178.561 176.300 -0.052 0.000 1.063 227 M CA 1.572 56.816 55.300 -0.092 0.000 1.110 227 M CB -1.118 31.331 32.600 -0.252 0.000 1.374 227 M HN 0.237 nan 8.290 nan 0.000 0.411 228 A N -0.342 122.430 122.820 -0.081 0.000 1.969 228 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 228 A C 2.251 179.815 177.584 -0.033 0.000 1.169 228 A CA 1.837 53.845 52.037 -0.048 0.000 0.635 228 A CB -0.887 18.085 19.000 -0.048 0.000 0.810 228 A HN 0.483 nan 8.150 nan 0.000 0.445 229 T N -0.026 114.500 114.554 -0.047 0.000 3.023 229 T HA 0.182 4.531 4.350 -0.001 0.000 0.266 229 T C 2.117 176.824 174.700 0.012 0.000 1.093 229 T CA 0.821 62.904 62.100 -0.029 0.000 1.129 229 T CB -0.217 68.616 68.868 -0.057 0.000 0.899 229 T HN 0.562 nan 8.240 nan 0.000 0.491 230 A N 1.847 124.696 122.820 0.048 0.000 1.948 230 A HA -0.019 4.300 4.320 -0.001 0.000 0.220 230 A C 2.585 180.202 177.584 0.054 0.000 1.177 230 A CA 1.940 54.038 52.037 0.102 0.000 0.636 230 A CB -1.154 17.934 19.000 0.146 0.000 0.815 230 A HN 0.522 nan 8.150 nan 0.000 0.449 231 A N 0.249 123.086 122.820 0.027 0.000 1.842 231 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 231 A C 2.167 179.761 177.584 0.017 0.000 1.206 231 A CA 2.412 54.459 52.037 0.015 0.000 0.630 231 A CB -1.134 17.868 19.000 0.005 0.000 0.839 231 A HN 1.037 nan 8.150 nan 0.000 0.447 232 S N -0.406 115.302 115.700 0.013 0.000 2.743 232 S HA 0.287 4.756 4.470 -0.001 0.000 0.230 232 S C 0.490 175.102 174.600 0.019 0.000 0.950 232 S CA 0.266 58.473 58.200 0.012 0.000 0.976 232 S CB -0.280 62.922 63.200 0.004 0.000 0.779 232 S HN 0.327 nan 8.310 nan 0.000 0.487 233 S N 2.647 118.367 115.700 0.033 0.000 2.430 233 S HA 0.262 4.731 4.470 -0.001 0.000 0.282 233 S C 1.130 175.758 174.600 0.047 0.000 1.186 233 S CA -0.375 57.854 58.200 0.048 0.000 1.060 233 S CB 0.180 63.432 63.200 0.087 0.000 0.966 233 S HN 0.609 nan 8.310 nan 0.000 0.501 234 S N 2.777 118.499 115.700 0.037 0.000 2.539 234 S HA 0.122 4.592 4.470 -0.001 0.000 0.221 234 S C 1.560 176.184 174.600 0.039 0.000 0.987 234 S CA -0.037 58.184 58.200 0.035 0.000 0.929 234 S CB 0.303 63.517 63.200 0.023 0.000 0.832 234 S HN 0.510 nan 8.310 nan 0.000 0.492 235 S N 1.867 117.594 115.700 0.045 0.000 2.404 235 S HA 0.079 4.549 4.470 -0.001 0.000 0.223 235 S C 1.736 176.383 174.600 0.077 0.000 1.040 235 S CA 0.880 59.106 58.200 0.044 0.000 0.957 235 S CB -0.406 62.807 63.200 0.022 0.000 0.826 235 S HN 0.562 nan 8.310 nan 0.000 0.491 236 L N 1.276 122.567 121.223 0.114 0.000 2.141 236 L HA 0.222 4.561 4.340 -0.001 0.000 0.209 236 L C 1.189 178.142 176.870 0.138 0.000 1.094 236 L CA 1.514 56.460 54.840 0.176 0.000 0.763 236 L CB -1.357 40.847 42.059 0.242 0.000 0.908 236 L HN 0.145 nan 8.230 nan 0.000 0.437 237 E N 1.745 122.005 120.200 0.101 0.000 2.441 237 E HA -0.000 4.349 4.350 -0.001 0.000 0.210 237 E C -0.090 176.562 176.600 0.088 0.000 1.306 237 E CA -0.151 56.301 56.400 0.087 0.000 1.307 237 E CB -0.130 29.612 29.700 0.070 0.000 1.297 237 E HN 0.473 nan 8.360 nan 0.000 0.440 238 K N 0.788 121.246 120.400 0.098 0.000 2.455 238 K HA 0.058 4.377 4.320 -0.001 0.000 0.269 238 K C 0.319 176.982 176.600 0.105 0.000 0.972 238 K CA 0.400 56.745 56.287 0.097 0.000 0.938 238 K CB 0.631 33.197 32.500 0.111 0.000 0.931 238 K HN -0.038 nan 8.250 nan 0.000 0.507 239 S N 0.571 116.332 115.700 0.102 0.000 2.549 239 S HA 0.442 4.911 4.470 -0.001 0.000 0.297 239 S C -1.201 173.491 174.600 0.154 0.000 1.115 239 S CA -0.646 57.619 58.200 0.108 0.000 1.059 239 S CB 0.809 64.050 63.200 0.068 0.000 1.046 239 S HN 0.511 nan 8.310 nan 0.000 0.506 240 Y N 1.486 121.790 120.300 0.008 0.000 2.361 240 Y HA 0.349 4.899 4.550 -0.001 0.000 0.328 240 Y C -0.590 175.307 175.900 -0.006 0.000 1.044 240 Y CA -0.530 57.568 58.100 -0.003 0.000 1.085 240 Y CB 1.057 39.506 38.460 -0.018 0.000 1.194 240 Y HN 0.683 nan 8.280 nan 0.000 0.438 241 E N 6.736 126.719 120.200 -0.362 0.000 2.229 241 E HA 0.339 4.688 4.350 -0.001 0.000 0.283 241 E C -0.998 175.471 176.600 -0.218 0.000 1.030 241 E CA -0.389 55.882 56.400 -0.215 0.000 0.836 241 E CB 0.699 30.282 29.700 -0.195 0.000 1.068 241 E HN 0.733 nan 8.360 nan 0.000 0.401 242 L N 5.696 126.932 121.223 0.022 0.000 2.456 242 L HA 0.213 4.553 4.340 -0.001 0.000 0.257 242 L C -1.535 175.358 176.870 0.038 0.000 1.162 242 L CA -1.856 53.052 54.840 0.113 0.000 0.808 242 L CB 0.370 42.508 42.059 0.131 0.000 1.136 242 L HN 0.528 nan 8.230 nan 0.000 0.466 243 P HA -0.137 nan 4.420 nan 0.000 0.223 243 P C 0.842 178.153 177.300 0.018 0.000 1.151 243 P CA 0.918 64.037 63.100 0.031 0.000 0.787 243 P CB 0.003 31.733 31.700 0.050 0.000 0.788 244 D N -0.918 119.495 120.400 0.022 0.000 2.224 244 D HA -0.074 4.565 4.640 -0.001 0.000 0.205 244 D C 1.533 177.835 176.300 0.002 0.000 0.965 244 D CA 1.649 55.654 54.000 0.009 0.000 0.852 244 D CB -0.583 40.218 40.800 0.003 0.000 0.947 244 D HN 0.248 nan 8.370 nan 0.000 0.494 245 G N 0.025 108.825 108.800 0.001 0.000 2.253 245 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.209 245 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.209 245 G C 0.224 175.122 174.900 -0.003 0.000 0.997 245 G CA 0.051 45.146 45.100 -0.008 0.000 0.640 245 G HN 0.452 nan 8.290 nan 0.000 0.496 246 Q N 0.009 119.812 119.800 0.005 0.000 2.469 246 Q HA 0.420 4.759 4.340 -0.001 0.000 0.279 246 Q C -0.164 175.847 176.000 0.018 0.000 1.097 246 Q CA 0.563 56.374 55.803 0.013 0.000 0.951 246 Q CB 1.445 30.189 28.738 0.010 0.000 1.297 246 Q HN 0.249 nan 8.270 nan 0.000 0.465 247 V N 3.419 123.350 119.914 0.029 0.000 2.444 247 V HA 0.400 4.520 4.120 -0.001 0.000 0.294 247 V C -0.040 176.087 176.094 0.056 0.000 1.022 247 V CA -0.599 61.724 62.300 0.039 0.000 0.850 247 V CB 1.184 33.026 31.823 0.032 0.000 0.992 247 V HN 0.593 nan 8.190 nan 0.000 0.426 248 I N 1.517 122.115 120.570 0.046 0.000 2.793 248 I HA 0.757 4.926 4.170 -0.001 0.000 0.313 248 I C -0.012 176.174 176.117 0.116 0.000 0.998 248 I CA -0.233 61.065 61.300 -0.004 0.000 1.140 248 I CB 2.023 39.798 38.000 -0.375 0.000 1.327 248 I HN 0.413 nan 8.210 nan 0.000 0.491 249 T N 4.825 119.506 114.554 0.212 0.000 2.797 249 T HA 0.552 4.901 4.350 -0.001 0.000 0.279 249 T C -0.597 174.209 174.700 0.176 0.000 0.991 249 T CA -0.317 61.886 62.100 0.172 0.000 0.979 249 T CB 1.239 70.198 68.868 0.152 0.000 0.943 249 T HN 0.538 nan 8.240 nan 0.000 0.444 250 I N 2.668 123.307 120.570 0.115 0.000 2.406 250 I HA 0.685 4.854 4.170 -0.001 0.000 0.290 250 I C 0.466 176.626 176.117 0.071 0.000 0.999 250 I CA -0.115 61.230 61.300 0.075 0.000 1.124 250 I CB 1.130 39.143 38.000 0.022 0.000 1.289 250 I HN 0.768 nan 8.210 nan 0.000 0.441 251 G N 4.376 113.199 108.800 0.039 0.000 2.667 251 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.209 251 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.209 251 G C 0.608 175.500 174.900 -0.014 0.000 1.963 251 G CA 0.381 45.513 45.100 0.053 0.000 0.728 251 G HN 0.649 nan 8.290 nan 0.000 0.807 252 N N 1.149 119.773 118.700 -0.126 0.000 2.453 252 N HA -0.010 4.729 4.740 -0.001 0.000 0.183 252 N C 1.406 176.492 175.510 -0.707 0.000 1.041 252 N CA 1.633 54.368 53.050 -0.525 0.000 0.900 252 N CB -0.192 38.038 38.487 -0.427 0.000 0.961 252 N HN 0.428 nan 8.380 nan 0.000 0.443 253 E N 0.454 120.444 120.200 -0.350 0.000 2.265 253 E HA -0.054 4.296 4.350 -0.001 0.000 0.196 253 E C 1.766 178.204 176.600 -0.271 0.000 0.996 253 E CA 0.672 56.893 56.400 -0.297 0.000 0.832 253 E CB -0.106 29.481 29.700 -0.189 0.000 0.756 253 E HN 0.442 nan 8.360 nan 0.000 0.491 254 R N -0.237 120.138 120.500 -0.209 0.000 2.091 254 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 254 R C 1.865 178.023 176.300 -0.237 0.000 1.136 254 R CA 1.811 57.857 56.100 -0.089 0.000 0.959 254 R CB -0.320 30.077 30.300 0.162 0.000 0.856 254 R HN 0.411 nan 8.270 nan 0.000 0.437 255 F N -1.559 118.165 119.950 -0.377 0.000 2.717 255 F HA 0.337 4.863 4.527 -0.001 0.000 0.297 255 F C 2.003 177.770 175.800 -0.055 0.000 1.113 255 F CA -0.539 57.196 58.000 -0.441 0.000 1.319 255 F CB -0.243 38.319 39.000 -0.730 0.000 1.097 255 F HN -0.303 nan 8.300 nan 0.000 0.595 256 R N 0.597 120.893 120.500 -0.340 0.000 2.096 256 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 256 R C 2.366 178.841 176.300 0.292 0.000 1.127 256 R CA 1.769 57.939 56.100 0.117 0.000 0.968 256 R CB -0.946 29.303 30.300 -0.086 0.000 0.861 256 R HN 0.579 nan 8.270 nan 0.000 0.440 257 C N 1.109 120.462 119.300 0.088 0.000 2.413 257 C HA 0.022 4.482 4.460 -0.001 0.000 0.278 257 C C -0.571 174.513 174.990 0.156 0.000 1.224 257 C CA 0.864 60.002 59.018 0.201 0.000 1.732 257 C CB -1.027 26.732 27.740 0.031 0.000 2.050 257 C HN 0.422 nan 8.230 nan 0.000 0.463 258 P HA -0.017 nan 4.420 nan 0.000 0.233 258 P C 1.087 178.362 177.300 -0.041 0.000 1.167 258 P CA 1.349 64.360 63.100 -0.149 0.000 0.770 258 P CB -0.306 31.083 31.700 -0.519 0.000 0.837 259 E N 0.585 120.811 120.200 0.044 0.000 2.209 259 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 259 E C 1.583 177.976 176.600 -0.346 0.000 0.993 259 E CA 1.561 57.928 56.400 -0.055 0.000 0.819 259 E CB -1.232 28.470 29.700 0.003 0.000 0.745 259 E HN 0.105 nan 8.360 nan 0.000 0.477 260 T N 0.774 115.148 114.554 -0.300 0.000 2.778 260 T HA -0.169 4.180 4.350 -0.001 0.000 0.269 260 T C 1.703 176.220 174.700 -0.306 0.000 1.050 260 T CA 1.376 63.245 62.100 -0.384 0.000 1.137 260 T CB -0.254 68.459 68.868 -0.258 0.000 0.860 260 T HN 0.191 nan 8.240 nan 0.000 0.468 261 L N -0.572 120.502 121.223 -0.248 0.000 2.131 261 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 261 L C 1.976 178.582 176.870 -0.439 0.000 1.092 261 L CA 1.355 55.983 54.840 -0.352 0.000 0.759 261 L CB -0.508 41.277 42.059 -0.456 0.000 0.903 261 L HN 0.262 nan 8.230 nan 0.000 0.435 262 F N -1.144 118.674 119.950 -0.220 0.000 2.698 262 F HA 0.098 4.624 4.527 -0.001 0.000 0.295 262 F C 1.032 176.699 175.800 -0.221 0.000 1.124 262 F CA 0.175 58.074 58.000 -0.168 0.000 1.426 262 F CB 0.273 39.112 39.000 -0.268 0.000 1.120 262 F HN -0.002 nan 8.300 nan 0.000 0.583 263 Q N 0.346 119.966 119.800 -0.301 0.000 3.244 263 Q HA 0.194 4.533 4.340 -0.001 0.000 0.249 263 Q C -2.191 173.557 176.000 -0.420 0.000 0.951 263 Q CA -1.481 54.057 55.803 -0.441 0.000 0.740 263 Q CB 1.310 29.496 28.738 -0.919 0.000 1.334 263 Q HN 0.025 nan 8.270 nan 0.000 0.448 264 P HA -0.178 nan 4.420 nan 0.000 0.228 264 P C 1.306 178.536 177.300 -0.117 0.000 1.151 264 P CA 1.184 64.173 63.100 -0.185 0.000 0.770 264 P CB 0.233 31.848 31.700 -0.142 0.000 0.786 265 S N -2.079 113.582 115.700 -0.065 0.000 2.474 265 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 265 S C 1.617 176.291 174.600 0.124 0.000 0.997 265 S CA 0.670 58.885 58.200 0.025 0.000 0.949 265 S CB -1.441 61.795 63.200 0.060 0.000 0.766 265 S HN -0.044 nan 8.310 nan 0.000 0.517 266 F N 2.591 122.420 119.950 -0.201 0.000 2.269 266 F HA 0.148 4.675 4.527 -0.001 0.000 0.301 266 F C 1.925 177.502 175.800 -0.372 0.000 1.082 266 F CA -0.032 57.812 58.000 -0.260 0.000 1.360 266 F CB -0.566 38.213 39.000 -0.368 0.000 1.041 266 F HN 0.416 nan 8.300 nan 0.000 0.512 267 I N -4.071 116.392 120.570 -0.178 0.000 4.025 267 I HA 0.547 4.717 4.170 -0.001 0.000 0.336 267 I C 1.328 177.398 176.117 -0.079 0.000 1.390 267 I CA 0.656 61.840 61.300 -0.193 0.000 1.099 267 I CB 0.096 37.944 38.000 -0.252 0.000 1.049 267 I HN 0.100 nan 8.210 nan 0.000 0.394 268 G N 1.737 110.509 108.800 -0.048 0.000 2.163 268 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.213 268 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.213 268 G C -0.011 174.868 174.900 -0.035 0.000 0.991 268 G CA -0.038 45.046 45.100 -0.026 0.000 0.653 268 G HN 0.357 nan 8.290 nan 0.000 0.518 269 M N 1.243 120.810 119.600 -0.055 0.000 2.162 269 M HA 0.383 4.862 4.480 -0.001 0.000 0.356 269 M C 1.454 177.723 176.300 -0.051 0.000 1.303 269 M CA -0.299 54.965 55.300 -0.060 0.000 1.116 269 M CB 1.039 33.588 32.600 -0.084 0.000 1.632 269 M HN 0.168 nan 8.290 nan 0.000 0.469 270 E N 1.982 122.156 120.200 -0.042 0.000 2.274 270 E HA -0.042 4.308 4.350 -0.001 0.000 0.194 270 E C -0.059 176.513 176.600 -0.046 0.000 0.996 270 E CA 0.373 56.752 56.400 -0.036 0.000 0.840 270 E CB 0.196 29.880 29.700 -0.027 0.000 0.772 270 E HN 0.817 nan 8.360 nan 0.000 0.491 271 S N 0.231 115.896 115.700 -0.059 0.000 2.563 271 S HA 0.231 4.700 4.470 -0.001 0.000 0.269 271 S C 0.350 174.904 174.600 -0.077 0.000 1.364 271 S CA -0.018 58.140 58.200 -0.070 0.000 1.010 271 S CB 0.884 64.032 63.200 -0.086 0.000 0.877 271 S HN 0.321 nan 8.310 nan 0.000 0.549 272 A N 1.200 123.969 122.820 -0.085 0.000 2.327 272 A HA 0.666 4.985 4.320 -0.001 0.000 0.283 272 A C 0.906 178.413 177.584 -0.129 0.000 1.127 272 A CA -0.276 51.698 52.037 -0.105 0.000 0.810 272 A CB -0.251 18.681 19.000 -0.113 0.000 1.066 272 A HN 1.224 nan 8.150 nan 0.000 0.492 273 G N 0.249 108.974 108.800 -0.126 0.000 2.699 273 G HA2 0.328 4.287 3.960 -0.001 0.000 0.246 273 G HA3 0.328 4.287 3.960 -0.001 0.000 0.246 273 G C 1.039 175.868 174.900 -0.118 0.000 1.219 273 G CA 0.090 45.146 45.100 -0.074 0.000 0.866 273 G HN 1.233 nan 8.290 nan 0.000 0.572 274 I N -1.533 118.971 120.570 -0.110 0.000 2.454 274 I HA -0.173 3.996 4.170 -0.001 0.000 0.254 274 I C 2.174 178.295 176.117 0.007 0.000 1.156 274 I CA 1.706 62.933 61.300 -0.121 0.000 1.433 274 I CB -0.518 37.333 38.000 -0.248 0.000 1.082 274 I HN 0.640 nan 8.210 nan 0.000 0.432 275 H N 1.162 120.223 119.070 -0.015 0.000 2.403 275 H HA 0.051 4.607 4.556 -0.001 0.000 0.298 275 H C 1.542 176.922 175.328 0.087 0.000 1.059 275 H CA 1.245 57.344 56.048 0.085 0.000 1.363 275 H CB -0.786 29.076 29.762 0.166 0.000 1.410 275 H HN 0.518 nan 8.280 nan 0.000 0.528 276 E N 0.721 120.539 120.200 -0.636 0.000 2.107 276 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 276 E C 2.288 178.837 176.600 -0.086 0.000 0.982 276 E CA 1.802 58.002 56.400 -0.334 0.000 0.809 276 E CB 0.070 29.518 29.700 -0.419 0.000 0.756 276 E HN 0.727 nan 8.360 nan 0.000 0.459 277 T N -1.300 113.192 114.554 -0.103 0.000 2.867 277 T HA -0.093 4.257 4.350 -0.001 0.000 0.268 277 T C 2.055 176.737 174.700 -0.030 0.000 1.057 277 T CA 1.465 63.530 62.100 -0.060 0.000 1.136 277 T CB -0.448 68.373 68.868 -0.077 0.000 0.874 277 T HN -0.061 nan 8.240 nan 0.000 0.466 278 T N 0.908 115.462 114.554 -0.001 0.000 2.674 278 T HA -0.073 4.276 4.350 -0.001 0.000 0.265 278 T C 1.465 176.172 174.700 0.013 0.000 1.039 278 T CA 1.570 63.678 62.100 0.013 0.000 1.150 278 T CB -0.674 68.232 68.868 0.063 0.000 0.864 278 T HN 0.538 nan 8.240 nan 0.000 0.427 279 Y N 2.800 123.077 120.300 -0.037 0.000 2.145 279 Y HA -0.186 4.363 4.550 -0.001 0.000 0.286 279 Y C 2.222 178.093 175.900 -0.047 0.000 1.145 279 Y CA 1.360 59.446 58.100 -0.023 0.000 1.148 279 Y CB -0.541 37.932 38.460 0.021 0.000 0.981 279 Y HN 0.108 nan 8.280 nan 0.000 0.507 280 N N -0.426 118.223 118.700 -0.085 0.000 2.166 280 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 280 N C 2.152 177.554 175.510 -0.181 0.000 1.019 280 N CA 1.402 54.356 53.050 -0.160 0.000 0.856 280 N CB -0.696 37.762 38.487 -0.048 0.000 0.993 280 N HN 0.398 nan 8.380 nan 0.000 0.426 281 S N 0.596 116.212 115.700 -0.140 0.000 2.355 281 S HA 0.061 4.531 4.470 -0.001 0.000 0.222 281 S C 1.967 176.460 174.600 -0.178 0.000 1.031 281 S CA 0.485 58.608 58.200 -0.128 0.000 0.993 281 S CB -0.182 62.962 63.200 -0.093 0.000 0.859 281 S HN 0.216 nan 8.310 nan 0.000 0.453 282 I N 1.494 121.918 120.570 -0.242 0.000 2.361 282 I HA -0.148 4.021 4.170 -0.001 0.000 0.251 282 I C 1.996 177.943 176.117 -0.284 0.000 1.133 282 I CA 0.956 62.077 61.300 -0.297 0.000 1.413 282 I CB -0.235 37.495 38.000 -0.451 0.000 1.073 282 I HN 0.356 nan 8.210 nan 0.000 0.424 283 M N -0.022 119.365 119.600 -0.355 0.000 2.619 283 M HA -0.058 4.421 4.480 -0.001 0.000 0.251 283 M C 1.560 177.751 176.300 -0.182 0.000 1.106 283 M CA 1.240 56.360 55.300 -0.300 0.000 1.086 283 M CB -0.780 31.555 32.600 -0.442 0.000 1.465 283 M HN 0.162 nan 8.290 nan 0.000 0.506 284 K N -0.792 119.515 120.400 -0.154 0.000 2.374 284 K HA 0.140 4.459 4.320 -0.001 0.000 0.196 284 K C 0.284 176.832 176.600 -0.087 0.000 1.023 284 K CA -0.139 56.088 56.287 -0.100 0.000 1.103 284 K CB 0.472 32.928 32.500 -0.073 0.000 0.848 284 K HN 0.250 nan 8.250 nan 0.000 0.528 285 C N 0.919 120.154 119.300 -0.108 0.000 2.345 285 C HA 0.279 4.739 4.460 -0.001 0.000 0.370 285 C C 0.579 175.513 174.990 -0.094 0.000 1.209 285 C CA -1.272 57.687 59.018 -0.099 0.000 2.133 285 C CB 0.951 28.623 27.740 -0.114 0.000 2.293 285 C HN 0.372 nan 8.230 nan 0.000 0.544 286 D N 0.805 121.146 120.400 -0.100 0.000 2.423 286 D HA 0.053 4.693 4.640 -0.001 0.000 0.238 286 D C 1.332 177.585 176.300 -0.079 0.000 1.142 286 D CA 0.266 54.212 54.000 -0.090 0.000 0.884 286 D CB 0.662 41.398 40.800 -0.107 0.000 1.199 286 D HN 0.595 nan 8.370 nan 0.000 0.438 287 I N -0.520 120.020 120.570 -0.050 0.000 2.286 287 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 287 I C 1.194 177.304 176.117 -0.011 0.000 1.115 287 I CA 1.186 62.474 61.300 -0.020 0.000 1.392 287 I CB -0.120 37.876 38.000 -0.007 0.000 1.065 287 I HN 0.089 nan 8.210 nan 0.000 0.418 288 D N 2.142 122.521 120.400 -0.035 0.000 2.117 288 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 288 D C 2.178 178.460 176.300 -0.029 0.000 0.982 288 D CA 2.061 56.043 54.000 -0.029 0.000 0.828 288 D CB -0.298 40.473 40.800 -0.049 0.000 0.967 288 D HN 0.738 nan 8.370 nan 0.000 0.464 289 I N -1.879 118.636 120.570 -0.091 0.000 3.564 289 I HA 0.128 4.297 4.170 -0.001 0.000 0.294 289 I C 1.629 177.753 176.117 0.011 0.000 1.289 289 I CA 0.148 61.407 61.300 -0.068 0.000 1.325 289 I CB 0.058 37.896 38.000 -0.269 0.000 1.039 289 I HN -0.225 nan 8.210 nan 0.000 0.474 290 R N 1.873 122.378 120.500 0.008 0.000 2.096 290 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 290 R C 2.257 178.648 176.300 0.151 0.000 1.127 290 R CA 1.523 57.634 56.100 0.018 0.000 0.968 290 R CB -0.404 29.928 30.300 0.053 0.000 0.861 290 R HN 0.440 nan 8.270 nan 0.000 0.440 291 K N 1.043 121.557 120.400 0.191 0.000 2.103 291 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 291 K C 1.075 177.782 176.600 0.179 0.000 1.048 291 K CA 1.899 58.315 56.287 0.216 0.000 0.930 291 K CB 0.027 32.608 32.500 0.135 0.000 0.716 291 K HN 0.083 nan 8.250 nan 0.000 0.444 292 D N 0.893 121.379 120.400 0.144 0.000 2.144 292 D HA -0.127 4.512 4.640 -0.001 0.000 0.200 292 D C 2.046 178.409 176.300 0.104 0.000 0.978 292 D CA 0.924 55.002 54.000 0.131 0.000 0.833 292 D CB -0.071 40.836 40.800 0.178 0.000 0.961 292 D HN 0.274 nan 8.370 nan 0.000 0.470 293 L N -0.345 120.918 121.223 0.067 0.000 2.027 293 L HA -0.172 4.168 4.340 -0.001 0.000 0.206 293 L C 2.428 179.306 176.870 0.013 0.000 1.074 293 L CA 0.923 55.757 54.840 -0.010 0.000 0.745 293 L CB -0.601 41.384 42.059 -0.123 0.000 0.898 293 L HN 0.003 nan 8.230 nan 0.000 0.433 294 Y N 0.299 120.628 120.300 0.049 0.000 2.315 294 Y HA -0.181 4.367 4.550 -0.002 0.000 0.288 294 Y C 2.466 178.395 175.900 0.047 0.000 1.154 294 Y CA 1.056 59.187 58.100 0.052 0.000 1.229 294 Y CB -0.476 38.017 38.460 0.055 0.000 0.980 294 Y HN 0.134 nan 8.280 nan 0.000 0.540 295 A N -1.006 121.934 122.820 0.200 0.000 2.275 295 A HA 0.112 4.431 4.320 -0.001 0.000 0.212 295 A C 0.661 178.298 177.584 0.088 0.000 1.201 295 A CA 0.182 52.295 52.037 0.126 0.000 0.843 295 A CB -0.163 18.897 19.000 0.100 0.000 0.873 295 A HN 0.307 nan 8.150 nan 0.000 0.492 296 N N 1.369 120.117 118.700 0.080 0.000 2.672 296 N HA 0.086 4.825 4.740 -0.001 0.000 0.295 296 N C -1.447 174.088 175.510 0.042 0.000 1.924 296 N CA -0.178 52.903 53.050 0.051 0.000 0.851 296 N CB 0.438 38.946 38.487 0.034 0.000 1.281 296 N HN 0.278 nan 8.380 nan 0.000 0.494 297 N N 1.103 119.836 118.700 0.056 0.000 2.415 297 N HA 0.172 4.911 4.740 -0.001 0.000 0.246 297 N C -0.422 175.113 175.510 0.042 0.000 1.078 297 N CA 0.057 53.135 53.050 0.048 0.000 0.942 297 N CB 2.098 40.628 38.487 0.073 0.000 1.140 297 N HN -0.036 nan 8.380 nan 0.000 0.501 298 V N 4.298 124.229 119.914 0.028 0.000 2.398 298 V HA 0.354 4.473 4.120 -0.001 0.000 0.286 298 V C 0.564 176.672 176.094 0.024 0.000 1.026 298 V CA -0.599 61.716 62.300 0.026 0.000 0.868 298 V CB 1.502 33.335 31.823 0.017 0.000 0.982 298 V HN 0.510 nan 8.190 nan 0.000 0.443 299 M N 4.644 124.261 119.600 0.028 0.000 2.233 299 M HA 0.565 5.045 4.480 -0.001 0.000 0.355 299 M C 0.013 176.322 176.300 0.015 0.000 1.191 299 M CA 0.044 55.359 55.300 0.025 0.000 1.101 299 M CB 1.544 34.165 32.600 0.036 0.000 1.592 299 M HN 0.763 nan 8.290 nan 0.000 0.461 300 S N 1.197 116.903 115.700 0.009 0.000 2.564 300 S HA 0.975 5.444 4.470 -0.001 0.000 0.274 300 S C -0.382 174.213 174.600 -0.009 0.000 1.124 300 S CA -0.192 58.008 58.200 0.000 0.000 0.869 300 S CB 2.200 65.403 63.200 0.005 0.000 1.105 300 S HN 1.348 nan 8.310 nan 0.000 0.472 301 G N 0.078 108.863 108.800 -0.026 0.000 2.629 301 G HA2 0.354 4.314 3.960 -0.001 0.000 0.686 301 G HA3 0.354 4.314 3.960 -0.001 0.000 0.686 301 G C 0.617 175.473 174.900 -0.073 0.000 1.232 301 G CA -0.107 44.970 45.100 -0.039 0.000 0.803 301 G HN 1.706 nan 8.290 nan 0.000 0.638 302 G N -0.920 107.823 108.800 -0.095 0.000 2.422 302 G HA2 0.059 4.018 3.960 -0.001 0.000 0.218 302 G HA3 0.059 4.018 3.960 -0.001 0.000 0.218 302 G C 1.653 176.464 174.900 -0.148 0.000 1.146 302 G CA 2.239 47.255 45.100 -0.140 0.000 0.769 302 G HN 1.326 nan 8.290 nan 0.000 0.547 303 T N 0.691 115.201 114.554 -0.072 0.000 3.160 303 T HA 0.021 4.371 4.350 -0.001 0.000 0.257 303 T C 2.279 177.018 174.700 0.066 0.000 1.147 303 T CA 1.397 63.501 62.100 0.006 0.000 1.064 303 T CB -0.141 68.766 68.868 0.065 0.000 0.949 303 T HN 0.525 nan 8.240 nan 0.000 0.526 304 T N -0.988 113.565 114.554 -0.002 0.000 3.163 304 T HA 0.236 4.586 4.350 -0.001 0.000 0.252 304 T C 1.612 176.312 174.700 -0.001 0.000 1.056 304 T CA -0.236 61.892 62.100 0.047 0.000 0.947 304 T CB -0.235 68.650 68.868 0.029 0.000 1.016 304 T HN 0.068 nan 8.240 nan 0.000 0.554 305 M N 0.648 120.157 119.600 -0.151 0.000 2.562 305 M HA 0.229 4.708 4.480 -0.001 0.000 0.257 305 M C -0.285 175.911 176.300 -0.173 0.000 1.099 305 M CA 0.032 55.220 55.300 -0.186 0.000 1.099 305 M CB -0.890 31.558 32.600 -0.254 0.000 1.427 305 M HN 0.355 nan 8.290 nan 0.000 0.489 306 Y N 1.768 122.096 120.300 0.047 0.000 2.717 306 Y HA 0.039 4.588 4.550 -0.001 0.000 0.330 306 Y C -1.646 174.303 175.900 0.081 0.000 1.217 306 Y CA -1.807 56.340 58.100 0.078 0.000 1.506 306 Y CB -0.770 37.757 38.460 0.113 0.000 1.268 306 Y HN 0.112 nan 8.280 nan 0.000 0.561 307 P HA 0.044 nan 4.420 nan 0.000 0.264 307 P C 0.840 178.247 177.300 0.179 0.000 1.183 307 P CA 1.447 64.636 63.100 0.149 0.000 0.763 307 P CB 0.607 32.374 31.700 0.112 0.000 0.807 308 G N 2.578 111.454 108.800 0.126 0.000 2.241 308 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.244 308 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.244 308 G C 0.960 175.935 174.900 0.124 0.000 0.998 308 G CA 0.206 45.372 45.100 0.110 0.000 0.621 308 G HN 0.551 nan 8.290 nan 0.000 0.519 309 I N 1.218 121.892 120.570 0.174 0.000 2.226 309 I HA 0.031 4.201 4.170 -0.001 0.000 0.245 309 I C 2.976 179.188 176.117 0.158 0.000 1.100 309 I CA 2.234 63.658 61.300 0.207 0.000 1.374 309 I CB -0.213 37.938 38.000 0.252 0.000 1.057 309 I HN 0.383 nan 8.210 nan 0.000 0.413 310 A N 0.049 122.939 122.820 0.116 0.000 1.902 310 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 310 A C 1.915 179.546 177.584 0.078 0.000 1.181 310 A CA 2.050 54.143 52.037 0.093 0.000 0.623 310 A CB -0.640 18.403 19.000 0.071 0.000 0.818 310 A HN 0.425 nan 8.150 nan 0.000 0.443 311 D N -0.860 119.577 120.400 0.062 0.000 2.144 311 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 311 D C 2.114 178.429 176.300 0.026 0.000 0.978 311 D CA 1.334 55.357 54.000 0.038 0.000 0.833 311 D CB -0.218 40.597 40.800 0.024 0.000 0.961 311 D HN 0.377 nan 8.370 nan 0.000 0.470 312 R N 0.260 120.777 120.500 0.027 0.000 2.075 312 R HA -0.022 4.317 4.340 -0.001 0.000 0.232 312 R C 2.012 178.330 176.300 0.029 0.000 1.126 312 R CA 1.043 57.125 56.100 -0.030 0.000 0.963 312 R CB -0.458 29.780 30.300 -0.102 0.000 0.858 312 R HN 0.022 nan 8.270 nan 0.000 0.435 313 M N 0.413 120.089 119.600 0.127 0.000 2.117 313 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 313 M C 2.142 178.511 176.300 0.115 0.000 1.065 313 M CA 1.745 57.144 55.300 0.166 0.000 1.114 313 M CB -0.941 31.763 32.600 0.172 0.000 1.361 313 M HN 0.250 nan 8.290 nan 0.000 0.408 314 Q N 0.783 120.633 119.800 0.083 0.000 2.096 314 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 314 Q C 1.999 178.026 176.000 0.046 0.000 0.982 314 Q CA 2.182 58.025 55.803 0.066 0.000 0.850 314 Q CB -0.263 28.505 28.738 0.049 0.000 0.901 314 Q HN 0.488 nan 8.270 nan 0.000 0.422 315 K N -0.494 119.919 120.400 0.021 0.000 2.026 315 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 315 K C 1.748 178.349 176.600 0.001 0.000 1.048 315 K CA 1.524 57.809 56.287 -0.004 0.000 0.929 315 K CB -0.056 32.424 32.500 -0.034 0.000 0.713 315 K HN 0.177 nan 8.250 nan 0.000 0.439 316 E N 0.872 121.079 120.200 0.011 0.000 2.072 316 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 316 E C 2.115 178.771 176.600 0.093 0.000 0.985 316 E CA 0.755 57.173 56.400 0.031 0.000 0.801 316 E CB -0.085 29.634 29.700 0.032 0.000 0.750 316 E HN 0.368 nan 8.360 nan 0.000 0.452 317 I N 1.249 121.896 120.570 0.127 0.000 2.315 317 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 317 I C 2.206 178.379 176.117 0.093 0.000 1.117 317 I CA 1.125 62.526 61.300 0.167 0.000 1.404 317 I CB -1.578 36.558 38.000 0.227 0.000 1.071 317 I HN 0.042 nan 8.210 nan 0.000 0.419 318 T N 1.495 116.076 114.554 0.046 0.000 2.720 318 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 318 T C 2.017 176.706 174.700 -0.018 0.000 1.037 318 T CA 1.609 63.705 62.100 -0.006 0.000 1.144 318 T CB -0.245 68.619 68.868 -0.007 0.000 0.864 318 T HN 0.461 nan 8.240 nan 0.000 0.444 319 A N 0.650 123.465 122.820 -0.008 0.000 2.015 319 A HA 0.086 4.406 4.320 -0.001 0.000 0.219 319 A C 2.181 179.739 177.584 -0.043 0.000 1.163 319 A CA 1.070 53.093 52.037 -0.023 0.000 0.646 319 A CB -0.555 18.434 19.000 -0.018 0.000 0.806 319 A HN 0.497 nan 8.150 nan 0.000 0.448 320 L N -1.254 119.941 121.223 -0.047 0.000 2.354 320 L HA 0.202 4.541 4.340 -0.001 0.000 0.212 320 L C 1.541 178.357 176.870 -0.090 0.000 1.091 320 L CA 0.219 54.969 54.840 -0.150 0.000 0.828 320 L CB -0.290 41.615 42.059 -0.255 0.000 0.973 320 L HN 0.363 nan 8.230 nan 0.000 0.461 321 A N 0.092 122.903 122.820 -0.014 0.000 2.287 321 A HA 0.493 4.812 4.320 -0.001 0.000 0.273 321 A C -2.176 175.355 177.584 -0.088 0.000 1.091 321 A CA -1.186 50.819 52.037 -0.054 0.000 0.817 321 A CB -0.436 18.342 19.000 -0.370 0.000 1.069 321 A HN -0.058 nan 8.150 nan 0.000 0.492 322 P HA 0.008 nan 4.420 nan 0.000 0.266 322 P C 1.033 178.280 177.300 -0.088 0.000 1.193 322 P CA 0.690 63.754 63.100 -0.060 0.000 0.770 322 P CB 0.594 32.269 31.700 -0.042 0.000 0.836 323 S N 0.592 116.259 115.700 -0.054 0.000 2.419 323 S HA -0.182 4.287 4.470 -0.001 0.000 0.235 323 S C 1.660 176.229 174.600 -0.052 0.000 1.019 323 S CA 1.861 60.031 58.200 -0.049 0.000 0.982 323 S CB -1.149 62.033 63.200 -0.030 0.000 0.789 323 S HN 0.560 nan 8.310 nan 0.000 0.490 324 T N 0.237 114.761 114.554 -0.050 0.000 3.144 324 T HA 0.364 4.714 4.350 -0.001 0.000 0.249 324 T C 0.265 174.929 174.700 -0.059 0.000 1.089 324 T CA -0.436 61.639 62.100 -0.041 0.000 0.989 324 T CB -0.614 68.239 68.868 -0.024 0.000 0.992 324 T HN 0.389 nan 8.240 nan 0.000 0.540 325 M N 2.946 122.480 119.600 -0.110 0.000 2.188 325 M HA 0.305 4.784 4.480 -0.001 0.000 0.354 325 M C -0.000 176.229 176.300 -0.117 0.000 1.342 325 M CA -0.333 54.870 55.300 -0.160 0.000 1.117 325 M CB 0.514 32.877 32.600 -0.394 0.000 1.670 325 M HN -0.034 nan 8.290 nan 0.000 0.466 326 K N 5.600 125.968 120.400 -0.052 0.000 2.349 326 K HA 0.303 4.622 4.320 -0.001 0.000 0.288 326 K C -1.358 175.252 176.600 0.016 0.000 1.058 326 K CA -0.273 56.008 56.287 -0.010 0.000 0.953 326 K CB 0.322 32.833 32.500 0.019 0.000 0.997 326 K HN 0.617 nan 8.250 nan 0.000 0.477 327 I N 4.435 125.017 120.570 0.020 0.000 2.433 327 I HA 0.362 4.531 4.170 -0.001 0.000 0.292 327 I C -0.406 175.756 176.117 0.075 0.000 1.001 327 I CA -0.550 60.793 61.300 0.072 0.000 1.119 327 I CB 1.411 39.443 38.000 0.053 0.000 1.289 327 I HN 0.685 nan 8.210 nan 0.000 0.438 328 K N 6.331 126.788 120.400 0.095 0.000 2.513 328 K HA 0.570 4.889 4.320 -0.001 0.000 0.251 328 K C -1.715 174.932 176.600 0.079 0.000 0.939 328 K CA -0.574 55.756 56.287 0.073 0.000 0.793 328 K CB 2.114 34.650 32.500 0.060 0.000 1.241 328 K HN 0.338 nan 8.250 nan 0.000 0.431 329 I N 5.348 125.959 120.570 0.069 0.000 2.354 329 I HA 0.358 4.527 4.170 -0.001 0.000 0.292 329 I C -0.229 175.920 176.117 0.054 0.000 0.989 329 I CA -0.936 60.404 61.300 0.068 0.000 1.188 329 I CB 1.120 39.164 38.000 0.074 0.000 1.342 329 I HN 0.542 nan 8.210 nan 0.000 0.457 330 I N 5.315 125.914 120.570 0.048 0.000 2.354 330 I HA 0.591 4.761 4.170 -0.001 0.000 0.292 330 I C 0.250 176.389 176.117 0.037 0.000 0.989 330 I CA -0.163 61.160 61.300 0.039 0.000 1.188 330 I CB 1.791 39.811 38.000 0.033 0.000 1.342 330 I HN 0.670 nan 8.210 nan 0.000 0.457 331 A N 7.520 130.360 122.820 0.034 0.000 2.319 331 A HA 0.863 5.182 4.320 -0.001 0.000 0.310 331 A C -2.628 174.970 177.584 0.023 0.000 1.152 331 A CA -1.491 50.564 52.037 0.030 0.000 0.783 331 A CB 0.397 19.417 19.000 0.034 0.000 1.184 331 A HN 0.434 nan 8.150 nan 0.000 0.474 332 P HA 0.275 nan 4.420 nan 0.000 0.271 332 P C -1.904 175.403 177.300 0.012 0.000 1.216 332 P CA -1.025 62.086 63.100 0.018 0.000 0.771 332 P CB 0.496 32.208 31.700 0.021 0.000 0.864 333 P HA -0.132 nan 4.420 nan 0.000 0.211 333 P C 0.255 177.551 177.300 -0.005 0.000 1.179 333 P CA 1.570 64.675 63.100 0.008 0.000 0.910 333 P CB 0.139 31.849 31.700 0.017 0.000 0.785 334 E N -0.220 119.985 120.200 0.008 0.000 2.206 334 E HA 0.104 4.454 4.350 -0.001 0.000 0.244 334 E C 1.031 177.621 176.600 -0.018 0.000 1.055 334 E CA -0.314 56.081 56.400 -0.009 0.000 0.970 334 E CB 0.497 30.237 29.700 0.067 0.000 1.256 334 E HN -0.124 nan 8.360 nan 0.000 0.456 335 R N 1.876 122.341 120.500 -0.059 0.000 2.075 335 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 335 R C 1.875 178.127 176.300 -0.080 0.000 1.126 335 R CA 1.272 57.344 56.100 -0.047 0.000 0.963 335 R CB -0.077 30.192 30.300 -0.051 0.000 0.858 335 R HN 0.260 nan 8.270 nan 0.000 0.435 336 K N -0.785 119.489 120.400 -0.211 0.000 2.057 336 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 336 K C 0.772 177.269 176.600 -0.172 0.000 1.049 336 K CA 1.355 57.482 56.287 -0.266 0.000 0.931 336 K CB -0.140 32.075 32.500 -0.475 0.000 0.714 336 K HN 0.151 nan 8.250 nan 0.000 0.440 337 Y N 1.249 121.565 120.300 0.027 0.000 2.465 337 Y HA 0.013 4.562 4.550 -0.001 0.000 0.311 337 Y C 2.094 178.067 175.900 0.121 0.000 1.204 337 Y CA 0.321 58.465 58.100 0.075 0.000 1.272 337 Y CB -0.606 37.880 38.460 0.043 0.000 1.083 337 Y HN 0.196 nan 8.280 nan 0.000 0.508 338 S N -2.045 113.751 115.700 0.160 0.000 2.399 338 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 338 S C 1.938 176.601 174.600 0.106 0.000 1.022 338 S CA 1.238 59.506 58.200 0.113 0.000 0.983 338 S CB -0.898 62.333 63.200 0.053 0.000 0.803 338 S HN 0.236 nan 8.310 nan 0.000 0.480 339 V N 0.178 120.165 119.914 0.121 0.000 2.323 339 V HA -0.078 4.042 4.120 -0.001 0.000 0.244 339 V C 2.140 178.292 176.094 0.097 0.000 1.041 339 V CA 1.796 64.149 62.300 0.088 0.000 1.025 339 V CB -0.924 30.951 31.823 0.086 0.000 0.656 339 V HN 0.744 nan 8.190 nan 0.000 0.451 340 W N 0.485 121.805 121.300 0.033 0.000 2.381 340 W HA -0.139 4.520 4.660 -0.001 0.000 0.301 340 W C 2.197 178.707 176.519 -0.014 0.000 1.205 340 W CA 1.639 58.990 57.345 0.010 0.000 1.285 340 W CB -0.126 29.344 29.460 0.018 0.000 1.133 340 W HN 0.168 nan 8.180 nan 0.000 0.521 341 I N 0.561 121.276 120.570 0.241 0.000 2.226 341 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 341 I C 2.651 178.643 176.117 -0.209 0.000 1.100 341 I CA 1.599 62.932 61.300 0.054 0.000 1.374 341 I CB -1.276 36.821 38.000 0.161 0.000 1.057 341 I HN 0.182 nan 8.210 nan 0.000 0.413 342 G N 0.481 109.188 108.800 -0.154 0.000 2.440 342 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 342 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 342 G C 1.714 176.431 174.900 -0.305 0.000 1.154 342 G CA 0.857 45.824 45.100 -0.222 0.000 0.767 342 G HN 0.503 nan 8.290 nan 0.000 0.552 343 G N 0.362 108.971 108.800 -0.319 0.000 2.421 343 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 343 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 343 G C 2.086 176.710 174.900 -0.461 0.000 1.171 343 G CA 1.585 46.469 45.100 -0.360 0.000 0.775 343 G HN 0.496 nan 8.290 nan 0.000 0.543 344 S N 0.206 115.483 115.700 -0.704 0.000 2.370 344 S HA -0.099 4.371 4.470 -0.001 0.000 0.226 344 S C 2.424 176.815 174.600 -0.349 0.000 1.033 344 S CA 1.294 59.129 58.200 -0.607 0.000 1.011 344 S CB -0.286 62.427 63.200 -0.812 0.000 0.852 344 S HN 0.364 nan 8.310 nan 0.000 0.457 345 I N 0.610 120.924 120.570 -0.427 0.000 2.226 345 I HA -0.135 4.034 4.170 -0.001 0.000 0.245 345 I C 2.284 178.183 176.117 -0.363 0.000 1.100 345 I CA 0.774 61.783 61.300 -0.484 0.000 1.374 345 I CB -0.302 37.140 38.000 -0.931 0.000 1.057 345 I HN 0.298 nan 8.210 nan 0.000 0.413 346 L N 0.804 121.828 121.223 -0.331 0.000 2.005 346 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 346 L C 2.592 179.342 176.870 -0.200 0.000 1.072 346 L CA 2.184 56.942 54.840 -0.137 0.000 0.744 346 L CB -0.833 41.169 42.059 -0.095 0.000 0.895 346 L HN 0.205 nan 8.230 nan 0.000 0.433 347 A N -1.407 121.317 122.820 -0.160 0.000 1.933 347 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 347 A C 2.244 180.032 177.584 0.340 0.000 1.175 347 A CA 1.729 53.850 52.037 0.139 0.000 0.628 347 A CB -0.963 18.221 19.000 0.306 0.000 0.814 347 A HN 0.566 nan 8.150 nan 0.000 0.444 348 S N -0.821 114.947 115.700 0.114 0.000 2.743 348 S HA 0.307 4.776 4.470 -0.001 0.000 0.230 348 S C 0.253 174.917 174.600 0.107 0.000 0.950 348 S CA -0.331 57.938 58.200 0.116 0.000 0.976 348 S CB -0.544 62.681 63.200 0.041 0.000 0.779 348 S HN 0.334 nan 8.310 nan 0.000 0.487 349 L N 2.757 124.052 121.223 0.119 0.000 2.328 349 L HA 0.265 4.604 4.340 -0.001 0.000 0.280 349 L C 1.031 178.016 176.870 0.192 0.000 1.111 349 L CA -0.433 54.488 54.840 0.136 0.000 0.909 349 L CB 0.554 42.679 42.059 0.110 0.000 1.277 349 L HN 0.415 nan 8.230 nan 0.000 0.433 350 S N -0.155 115.642 115.700 0.162 0.000 2.383 350 S HA -0.198 4.272 4.470 -0.001 0.000 0.229 350 S C 1.967 176.643 174.600 0.125 0.000 1.030 350 S CA 1.867 60.151 58.200 0.140 0.000 1.002 350 S CB -0.358 62.898 63.200 0.094 0.000 0.829 350 S HN 0.822 nan 8.310 nan 0.000 0.467 351 T N -0.858 113.783 114.554 0.144 0.000 2.904 351 T HA 0.067 4.417 4.350 -0.001 0.000 0.267 351 T C 0.926 175.604 174.700 -0.038 0.000 1.059 351 T CA 0.674 62.812 62.100 0.064 0.000 1.137 351 T CB -0.504 68.422 68.868 0.096 0.000 0.879 351 T HN 0.345 nan 8.240 nan 0.000 0.467 352 F N 2.488 122.436 119.950 -0.004 0.000 2.730 352 F HA 0.324 4.850 4.527 -0.002 0.000 0.295 352 F C 2.192 177.954 175.800 -0.065 0.000 1.143 352 F CA -1.264 56.706 58.000 -0.049 0.000 1.367 352 F CB -0.088 38.853 39.000 -0.099 0.000 0.970 352 F HN 0.269 nan 8.300 nan 0.000 0.514 353 Q N 0.408 120.301 119.800 0.155 0.000 2.297 353 Q HA -0.295 4.045 4.340 -0.001 0.000 0.208 353 Q C 1.587 177.740 176.000 0.254 0.000 0.981 353 Q CA 1.859 57.833 55.803 0.285 0.000 0.876 353 Q CB -0.608 28.293 28.738 0.270 0.000 0.921 353 Q HN 0.593 nan 8.270 nan 0.000 0.446 354 Q N 0.032 119.901 119.800 0.116 0.000 2.364 354 Q HA -0.056 4.283 4.340 -0.001 0.000 0.207 354 Q C 1.722 177.785 176.000 0.105 0.000 0.970 354 Q CA 1.237 57.103 55.803 0.105 0.000 0.888 354 Q CB -0.182 28.581 28.738 0.042 0.000 0.951 354 Q HN 0.275 nan 8.270 nan 0.000 0.469 355 M N -0.653 118.957 119.600 0.016 0.000 2.476 355 M HA 0.033 4.512 4.480 -0.001 0.000 0.262 355 M C -0.247 176.019 176.300 -0.056 0.000 1.079 355 M CA 0.264 55.535 55.300 -0.048 0.000 1.104 355 M CB -0.761 31.681 32.600 -0.264 0.000 1.409 355 M HN 0.265 nan 8.290 nan 0.000 0.467 356 W N 0.863 122.139 121.300 -0.040 0.000 2.170 356 W HA 0.085 4.744 4.660 -0.001 0.000 0.342 356 W C 0.226 176.888 176.519 0.239 0.000 1.294 356 W CA -0.614 56.794 57.345 0.105 0.000 1.246 356 W CB 0.183 29.680 29.460 0.062 0.000 1.156 356 W HN -0.092 nan 8.180 nan 0.000 0.572 357 I N 2.047 122.985 120.570 0.613 0.000 2.498 357 I HA 0.337 4.506 4.170 -0.001 0.000 0.301 357 I C 0.664 177.080 176.117 0.498 0.000 0.984 357 I CA -1.137 60.447 61.300 0.474 0.000 1.204 357 I CB 1.131 39.402 38.000 0.452 0.000 1.362 357 I HN 0.375 nan 8.210 nan 0.000 0.471 358 T N 1.393 116.180 114.554 0.390 0.000 2.926 358 T HA 0.429 4.779 4.350 -0.001 0.000 0.289 358 T C 0.791 175.505 174.700 0.024 0.000 1.054 358 T CA -0.706 61.571 62.100 0.295 0.000 1.015 358 T CB 1.759 70.719 68.868 0.154 0.000 1.167 358 T HN 0.419 nan 8.240 nan 0.000 0.526 359 K N 0.360 120.683 120.400 -0.128 0.000 2.097 359 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 359 K C 2.260 178.688 176.600 -0.286 0.000 1.049 359 K CA 1.872 57.827 56.287 -0.552 0.000 0.933 359 K CB -0.495 31.879 32.500 -0.209 0.000 0.717 359 K HN 0.745 nan 8.250 nan 0.000 0.442 360 Q N 0.219 119.953 119.800 -0.111 0.000 2.119 360 Q HA -0.153 4.187 4.340 -0.001 0.000 0.201 360 Q C 1.642 177.611 176.000 -0.050 0.000 0.972 360 Q CA 1.721 57.486 55.803 -0.064 0.000 0.847 360 Q CB 0.014 28.738 28.738 -0.022 0.000 0.903 360 Q HN 0.490 nan 8.270 nan 0.000 0.433 361 E N -0.631 119.563 120.200 -0.010 0.000 2.110 361 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 361 E C 1.667 178.283 176.600 0.027 0.000 0.988 361 E CA 1.135 57.555 56.400 0.033 0.000 0.804 361 E CB -0.187 29.578 29.700 0.108 0.000 0.745 361 E HN 0.412 nan 8.360 nan 0.000 0.458 362 Y N 2.076 122.266 120.300 -0.182 0.000 2.224 362 Y HA -0.212 4.337 4.550 -0.001 0.000 0.289 362 Y C 1.657 177.465 175.900 -0.153 0.000 1.146 362 Y CA 1.587 59.575 58.100 -0.187 0.000 1.182 362 Y CB 0.018 38.149 38.460 -0.549 0.000 0.983 362 Y HN -0.045 nan 8.280 nan 0.000 0.524 363 D N -0.143 120.138 120.400 -0.197 0.000 2.149 363 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 363 D C 1.979 178.178 176.300 -0.169 0.000 0.972 363 D CA 1.338 55.214 54.000 -0.207 0.000 0.835 363 D CB -0.056 40.674 40.800 -0.116 0.000 0.966 363 D HN 0.551 nan 8.370 nan 0.000 0.476 364 E N 0.579 120.711 120.200 -0.114 0.000 2.005 364 E HA -0.001 4.348 4.350 -0.001 0.000 0.191 364 E C 1.073 177.621 176.600 -0.087 0.000 0.987 364 E CA 0.797 57.150 56.400 -0.079 0.000 0.814 364 E CB 0.037 29.711 29.700 -0.043 0.000 0.772 364 E HN 0.080 nan 8.360 nan 0.000 0.453 365 A N 1.195 123.972 122.820 -0.071 0.000 3.003 365 A HA 0.474 4.794 4.320 -0.001 0.000 0.301 365 A C 0.732 178.263 177.584 -0.088 0.000 1.280 365 A CA 0.439 52.441 52.037 -0.059 0.000 0.973 365 A CB -0.439 18.553 19.000 -0.015 0.000 1.110 365 A HN 0.307 nan 8.150 nan 0.000 0.590 366 G N 1.286 109.955 108.800 -0.218 0.000 2.581 366 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.289 366 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.289 366 G C -0.867 173.934 174.900 -0.165 0.000 1.303 366 G CA 0.270 45.128 45.100 -0.403 0.000 0.931 366 G HN 0.342 nan 8.290 nan 0.000 0.555 367 P HA -0.050 nan 4.420 nan 0.000 0.221 367 P C 2.202 179.657 177.300 0.259 0.000 1.155 367 P CA 2.612 66.015 63.100 0.505 0.000 0.812 367 P CB -0.358 31.675 31.700 0.555 0.000 0.801 368 S N 0.692 116.479 115.700 0.145 0.000 2.409 368 S HA -0.271 4.198 4.470 -0.001 0.000 0.237 368 S C 2.045 176.737 174.600 0.154 0.000 1.060 368 S CA 1.397 59.679 58.200 0.136 0.000 1.052 368 S CB -2.004 61.248 63.200 0.087 0.000 0.871 368 S HN 0.052 nan 8.310 nan 0.000 0.465 369 I N 0.901 121.548 120.570 0.129 0.000 2.121 369 I HA -0.195 3.974 4.170 -0.001 0.000 0.243 369 I C 2.294 178.485 176.117 0.122 0.000 1.047 369 I CA 1.898 63.266 61.300 0.113 0.000 1.308 369 I CB -0.331 37.746 38.000 0.128 0.000 1.015 369 I HN 0.331 nan 8.210 nan 0.000 0.410 370 V N -0.001 120.018 119.914 0.174 0.000 3.440 370 V HA -0.247 3.872 4.120 -0.001 0.000 0.274 370 V C 1.536 177.690 176.094 0.100 0.000 1.207 370 V CA 1.889 64.270 62.300 0.134 0.000 1.183 370 V CB -1.099 30.819 31.823 0.158 0.000 0.837 370 V HN 0.546 nan 8.190 nan 0.000 0.532 371 H N -0.533 118.525 119.070 -0.020 0.000 2.348 371 H HA 0.398 4.954 4.556 -0.001 0.000 0.233 371 H C 1.088 176.354 175.328 -0.103 0.000 0.889 371 H CA -0.137 55.875 56.048 -0.060 0.000 1.034 371 H CB 0.380 30.139 29.762 -0.005 0.000 1.393 371 H HN 0.220 nan 8.280 nan 0.000 0.422 372 R N 1.841 122.285 120.500 -0.094 0.000 2.220 372 R HA 0.216 4.556 4.340 -0.001 0.000 0.340 372 R C -0.326 175.892 176.300 -0.137 0.000 1.076 372 R CA -0.083 55.925 56.100 -0.153 0.000 0.920 372 R CB -0.099 30.173 30.300 -0.047 0.000 1.062 372 R HN 0.314 nan 8.270 nan 0.000 0.469 373 K N 1.073 121.352 120.400 -0.202 0.000 3.218 373 K HA -0.181 4.138 4.320 -0.001 0.000 0.276 373 K C -1.311 175.195 176.600 -0.157 0.000 1.173 373 K CA 1.092 57.285 56.287 -0.157 0.000 0.812 373 K CB -1.911 30.541 32.500 -0.079 0.000 1.275 373 K HN 0.867 nan 8.250 nan 0.000 0.504 374 C N -5.203 113.918 119.300 -0.298 0.000 3.294 374 C HA 0.650 5.109 4.460 -0.001 0.000 0.306 374 C C -0.436 174.166 174.990 -0.647 0.000 1.564 374 C CA -1.304 57.537 59.018 -0.295 0.000 1.092 374 C CB 0.561 28.321 27.740 0.034 0.000 1.781 374 C HN 0.145 nan 8.230 nan 0.000 0.392 375 F N 0.000 119.870 119.950 -0.133 0.000 2.286 375 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 375 F CA 0.000 57.719 58.000 -0.469 0.000 1.383 375 F CB 0.000 38.581 39.000 -0.699 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574