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 3b5u_1_K DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD 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 0.000 176.316 176.300 0.026 0.000 2.045 1 D CA 0.000 54.019 54.000 0.032 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 E N 1.232 121.433 120.200 0.003 0.000 2.253 2 E HA -0.263 4.081 4.350 -0.011 0.000 0.202 2 E C 0.894 177.464 176.600 -0.051 0.000 1.014 2 E CA 1.992 58.374 56.400 -0.031 0.000 0.823 2 E CB -0.017 29.664 29.700 -0.031 0.000 0.736 2 E HN 0.613 nan 8.360 nan 0.000 0.478 3 D N 0.104 120.502 120.400 -0.002 0.000 2.680 3 D HA -0.105 4.529 4.640 -0.011 0.000 0.295 3 D C 1.804 178.175 176.300 0.118 0.000 1.097 3 D CA 0.427 54.431 54.000 0.008 0.000 0.952 3 D CB 0.046 40.869 40.800 0.037 0.000 1.491 3 D HN 0.127 nan 8.370 nan 0.000 0.486 4 E N 0.997 121.279 120.200 0.138 0.000 2.209 4 E HA -0.149 4.195 4.350 -0.011 0.000 0.196 4 E C 1.282 177.971 176.600 0.148 0.000 0.993 4 E CA 1.900 58.397 56.400 0.161 0.000 0.819 4 E CB -0.046 29.724 29.700 0.118 0.000 0.745 4 E HN 0.370 nan 8.360 nan 0.000 0.477 5 T N -2.876 111.763 114.554 0.142 0.000 3.058 5 T HA 0.072 4.415 4.350 -0.011 0.000 0.278 5 T C 1.630 176.517 174.700 0.311 0.000 0.974 5 T CA 0.455 62.663 62.100 0.180 0.000 0.893 5 T CB -0.112 68.821 68.868 0.109 0.000 1.138 5 T HN 0.148 nan 8.240 nan 0.000 0.529 6 T N 0.733 115.447 114.554 0.267 0.000 3.007 6 T HA 0.320 4.664 4.350 -0.011 0.000 0.270 6 T C 1.188 176.102 174.700 0.356 0.000 1.107 6 T CA 0.366 62.697 62.100 0.387 0.000 1.118 6 T CB -0.706 68.201 68.868 0.066 0.000 0.889 6 T HN 0.634 nan 8.240 nan 0.000 0.506 7 A N 1.571 124.527 122.820 0.227 0.000 2.540 7 A HA 0.519 4.832 4.320 -0.011 0.000 0.239 7 A C 0.225 177.882 177.584 0.122 0.000 1.061 7 A CA -0.200 51.946 52.037 0.182 0.000 0.758 7 A CB -0.235 18.965 19.000 0.334 0.000 0.991 7 A HN 0.608 nan 8.150 nan 0.000 0.502 8 L N 2.277 123.507 121.223 0.012 0.000 2.334 8 L HA 0.696 5.029 4.340 -0.011 0.000 0.270 8 L C -0.615 176.268 176.870 0.022 0.000 1.018 8 L CA -0.936 53.856 54.840 -0.080 0.000 0.811 8 L CB 1.850 43.795 42.059 -0.190 0.000 1.271 8 L HN 0.427 nan 8.230 nan 0.000 0.443 9 V N 0.607 120.562 119.914 0.067 0.000 2.686 9 V HA 0.333 4.446 4.120 -0.011 0.000 0.306 9 V C -1.009 175.270 176.094 0.309 0.000 1.065 9 V CA -0.590 61.739 62.300 0.048 0.000 0.894 9 V CB 1.976 33.569 31.823 -0.384 0.000 1.004 9 V HN 0.885 nan 8.190 nan 0.000 0.424 10 C N 3.792 123.230 119.300 0.229 0.000 2.789 10 C HA 0.470 4.923 4.460 -0.011 0.000 0.324 10 C C -0.372 174.752 174.990 0.223 0.000 1.042 10 C CA -0.652 58.511 59.018 0.242 0.000 1.396 10 C CB -0.224 27.585 27.740 0.114 0.000 1.870 10 C HN 1.032 nan 8.230 nan 0.000 0.470 11 D N 3.903 124.472 120.400 0.283 0.000 2.344 11 D HA 0.110 4.743 4.640 -0.011 0.000 0.253 11 D C 0.370 176.739 176.300 0.115 0.000 1.255 11 D CA 0.459 54.579 54.000 0.199 0.000 0.894 11 D CB 0.581 41.519 40.800 0.229 0.000 1.067 11 D HN 0.552 nan 8.370 nan 0.000 0.492 12 N N 3.703 122.479 118.700 0.127 0.000 2.605 12 N HA 0.146 4.880 4.740 -0.011 0.000 0.282 12 N C 0.416 175.942 175.510 0.026 0.000 1.206 12 N CA -0.006 53.091 53.050 0.079 0.000 1.074 12 N CB 0.731 39.308 38.487 0.151 0.000 1.434 12 N HN 0.472 nan 8.380 nan 0.000 0.506 13 G N -0.071 108.724 108.800 -0.008 0.000 2.599 13 G HA2 0.075 4.028 3.960 -0.011 0.000 0.264 13 G HA3 0.075 4.028 3.960 -0.011 0.000 0.264 13 G C 0.772 175.657 174.900 -0.024 0.000 1.200 13 G CA -0.548 44.547 45.100 -0.008 0.000 0.896 13 G HN 0.396 nan 8.290 nan 0.000 0.536 14 S N -0.755 114.943 115.700 -0.003 0.000 2.906 14 S HA 0.404 4.867 4.470 -0.011 0.000 0.234 14 S C 1.307 175.923 174.600 0.026 0.000 0.973 14 S CA 0.447 58.653 58.200 0.009 0.000 1.036 14 S CB -0.061 63.148 63.200 0.014 0.000 0.798 14 S HN 1.655 nan 8.310 nan 0.000 0.498 15 G N 0.082 108.884 108.800 0.004 0.000 3.914 15 G HA2 0.111 4.065 3.960 -0.011 0.000 0.187 15 G HA3 0.111 4.065 3.960 -0.011 0.000 0.187 15 G C -0.495 174.382 174.900 -0.038 0.000 0.927 15 G CA -0.407 44.710 45.100 0.029 0.000 0.893 15 G HN 0.323 nan 8.290 nan 0.000 0.354 16 L N 2.021 123.202 121.223 -0.071 0.000 2.362 16 L HA 0.769 5.102 4.340 -0.011 0.000 0.271 16 L C -0.031 176.722 176.870 -0.194 0.000 1.002 16 L CA -0.892 53.875 54.840 -0.121 0.000 0.818 16 L CB 1.631 43.662 42.059 -0.046 0.000 1.298 16 L HN -0.022 nan 8.230 nan 0.000 0.420 17 V N 2.656 122.332 119.914 -0.396 0.000 2.539 17 V HA 0.417 4.531 4.120 -0.011 0.000 0.292 17 V C -0.075 175.875 176.094 -0.239 0.000 1.045 17 V CA -0.756 61.308 62.300 -0.394 0.000 0.945 17 V CB 1.964 33.278 31.823 -0.847 0.000 0.993 17 V HN 0.625 nan 8.190 nan 0.000 0.464 18 K N 3.217 123.549 120.400 -0.112 0.000 2.483 18 K HA 0.760 5.073 4.320 -0.011 0.000 0.256 18 K C -0.504 176.022 176.600 -0.123 0.000 0.961 18 K CA 0.061 56.234 56.287 -0.191 0.000 0.873 18 K CB 1.847 34.239 32.500 -0.180 0.000 1.107 18 K HN 0.870 nan 8.250 nan 0.000 0.432 19 A N 1.843 124.583 122.820 -0.133 0.000 2.350 19 A HA 0.981 5.294 4.320 -0.011 0.000 0.318 19 A C -0.080 177.551 177.584 0.078 0.000 1.132 19 A CA -0.195 51.886 52.037 0.074 0.000 0.811 19 A CB 1.547 20.596 19.000 0.081 0.000 1.313 19 A HN 0.733 nan 8.150 nan 0.000 0.454 20 G N -1.073 107.897 108.800 0.282 0.000 2.360 20 G HA2 0.458 4.412 3.960 -0.011 0.000 0.276 20 G HA3 0.458 4.412 3.960 -0.011 0.000 0.276 20 G C -1.163 173.856 174.900 0.199 0.000 1.256 20 G CA -0.672 44.606 45.100 0.297 0.000 0.890 20 G HN 0.611 nan 8.290 nan 0.000 0.486 21 F N 0.804 120.924 119.950 0.283 0.000 2.461 21 F HA 0.753 5.273 4.527 -0.011 0.000 0.337 21 F C 0.958 176.851 175.800 0.154 0.000 1.079 21 F CA -0.035 58.070 58.000 0.174 0.000 1.032 21 F CB 1.836 40.906 39.000 0.117 0.000 1.327 21 F HN 0.629 nan 8.300 nan 0.000 0.491 22 A N 0.003 122.984 122.820 0.268 0.000 2.292 22 A HA 0.606 4.919 4.320 -0.011 0.000 0.319 22 A C 0.572 178.225 177.584 0.116 0.000 1.206 22 A CA 0.290 52.375 52.037 0.079 0.000 0.835 22 A CB 0.341 19.366 19.000 0.042 0.000 1.164 22 A HN 1.263 nan 8.150 nan 0.000 0.505 23 G N 1.620 110.451 108.800 0.052 0.000 2.481 23 G HA2 -0.147 3.806 3.960 -0.011 0.000 0.200 23 G HA3 -0.147 3.806 3.960 -0.011 0.000 0.200 23 G C -0.219 174.737 174.900 0.094 0.000 1.012 23 G CA 0.021 45.157 45.100 0.059 0.000 0.676 23 G HN 0.713 nan 8.290 nan 0.000 0.488 24 D N 1.422 121.934 120.400 0.187 0.000 2.390 24 D HA 0.386 5.019 4.640 -0.011 0.000 0.249 24 D C 0.832 177.324 176.300 0.321 0.000 1.144 24 D CA 0.135 54.289 54.000 0.257 0.000 0.880 24 D CB 1.183 42.202 40.800 0.365 0.000 1.182 24 D HN 0.354 nan 8.370 nan 0.000 0.451 25 D N 0.755 121.284 120.400 0.216 0.000 2.178 25 D HA 0.017 4.650 4.640 -0.011 0.000 0.202 25 D C 0.406 176.879 176.300 0.289 0.000 0.974 25 D CA 0.923 55.050 54.000 0.211 0.000 0.841 25 D CB 0.272 41.140 40.800 0.114 0.000 0.953 25 D HN 0.406 nan 8.370 nan 0.000 0.478 26 A N 0.332 123.237 122.820 0.141 0.000 2.414 26 A HA 0.528 4.841 4.320 -0.011 0.000 0.306 26 A C -2.584 174.607 177.584 -0.655 0.000 1.054 26 A CA -1.556 50.374 52.037 -0.178 0.000 0.724 26 A CB 1.115 20.038 19.000 -0.129 0.000 1.267 26 A HN -0.167 nan 8.150 nan 0.000 0.418 27 P HA 0.072 nan 4.420 nan 0.000 0.265 27 P C 0.113 177.017 177.300 -0.660 0.000 1.193 27 P CA 0.087 62.269 63.100 -1.530 0.000 0.765 27 P CB 0.914 31.684 31.700 -1.549 0.000 0.823 28 R N 2.790 123.056 120.500 -0.391 0.000 2.200 28 R HA 0.224 4.557 4.340 -0.011 0.000 0.208 28 R C 0.251 176.507 176.300 -0.073 0.000 1.033 28 R CA 0.891 56.934 56.100 -0.096 0.000 1.000 28 R CB -0.086 30.300 30.300 0.143 0.000 0.906 28 R HN 0.628 nan 8.270 nan 0.000 0.462 29 A N -0.467 122.287 122.820 -0.109 0.000 2.459 29 A HA 0.624 4.937 4.320 -0.011 0.000 0.296 29 A C -1.624 175.967 177.584 0.011 0.000 1.039 29 A CA -0.683 51.358 52.037 0.005 0.000 0.698 29 A CB 1.947 20.998 19.000 0.084 0.000 1.261 29 A HN -0.027 nan 8.150 nan 0.000 0.405 30 V N 2.744 122.712 119.914 0.090 0.000 2.638 30 V HA 0.803 4.917 4.120 -0.011 0.000 0.306 30 V C -0.905 175.342 176.094 0.255 0.000 1.052 30 V CA -0.434 61.909 62.300 0.071 0.000 0.885 30 V CB 1.156 32.993 31.823 0.024 0.000 0.999 30 V HN 1.077 nan 8.190 nan 0.000 0.424 31 F N 3.770 123.732 119.950 0.020 0.000 2.654 31 F HA 0.871 5.391 4.527 -0.012 0.000 0.308 31 F C -3.016 172.791 175.800 0.012 0.000 1.108 31 F CA -2.654 55.364 58.000 0.029 0.000 0.957 31 F CB 1.736 40.776 39.000 0.067 0.000 1.309 31 F HN 0.288 nan 8.300 nan 0.000 0.446 32 P HA 0.070 nan 4.420 nan 0.000 0.269 32 P C -0.623 176.652 177.300 -0.042 0.000 1.209 32 P CA -0.162 62.936 63.100 -0.003 0.000 0.776 32 P CB 1.279 33.001 31.700 0.037 0.000 0.876 33 S N 3.059 118.685 115.700 -0.124 0.000 3.483 33 S HA 0.291 4.755 4.470 -0.011 0.000 0.274 33 S C 0.289 174.770 174.600 -0.198 0.000 1.289 33 S CA -0.257 57.855 58.200 -0.147 0.000 0.938 33 S CB -0.802 62.295 63.200 -0.171 0.000 1.453 33 S HN 0.247 nan 8.310 nan 0.000 0.494 34 I N 2.758 123.229 120.570 -0.166 0.000 2.498 34 I HA 0.473 4.636 4.170 -0.011 0.000 0.290 34 I C -0.412 175.603 176.117 -0.170 0.000 1.032 34 I CA -0.833 60.303 61.300 -0.274 0.000 1.073 34 I CB 1.791 39.673 38.000 -0.197 0.000 1.251 34 I HN 0.075 nan 8.210 nan 0.000 0.426 35 V N 4.730 124.530 119.914 -0.190 0.000 2.482 35 V HA 0.704 4.817 4.120 -0.011 0.000 0.295 35 V C 0.372 176.410 176.094 -0.092 0.000 1.026 35 V CA -0.527 61.704 62.300 -0.115 0.000 0.856 35 V CB 1.811 33.568 31.823 -0.110 0.000 1.001 35 V HN 0.922 nan 8.190 nan 0.000 0.424 36 G N 4.095 112.877 108.800 -0.031 0.000 2.400 36 G HA2 0.790 4.743 3.960 -0.011 0.000 0.333 36 G HA3 0.790 4.743 3.960 -0.011 0.000 0.333 36 G C -0.793 174.133 174.900 0.043 0.000 1.143 36 G CA -0.747 44.354 45.100 0.002 0.000 0.914 36 G HN 0.602 nan 8.290 nan 0.000 0.480 37 R N 1.471 121.987 120.500 0.028 0.000 2.686 37 R HA 0.431 4.764 4.340 -0.011 0.000 0.283 37 R C -2.597 173.721 176.300 0.030 0.000 0.978 37 R CA -1.723 54.398 56.100 0.035 0.000 0.897 37 R CB 2.941 33.240 30.300 -0.002 0.000 1.192 37 R HN 0.393 nan 8.270 nan 0.000 0.457 38 P HA -0.006 nan 4.420 nan 0.000 0.266 38 P C -0.473 176.794 177.300 -0.054 0.000 1.195 38 P CA 0.106 63.213 63.100 0.012 0.000 0.768 38 P CB 0.869 32.591 31.700 0.037 0.000 0.838 39 R N 1.097 121.530 120.500 -0.112 0.000 2.290 39 R HA 0.103 4.436 4.340 -0.011 0.000 0.197 39 R C 0.159 176.115 176.300 -0.574 0.000 0.913 39 R CA 0.366 56.288 56.100 -0.296 0.000 1.040 39 R CB -0.031 30.078 30.300 -0.319 0.000 0.992 39 R HN 0.666 nan 8.270 nan 0.000 0.500 40 H N 0.864 119.938 119.070 0.007 0.000 2.970 40 H HA 0.163 4.713 4.556 -0.009 0.000 0.315 40 H C -0.598 174.736 175.328 0.009 0.000 0.992 40 H CA -0.660 55.390 56.048 0.005 0.000 1.363 40 H CB 1.144 30.904 29.762 -0.002 0.000 1.532 40 H HN -0.181 nan 8.280 nan 0.000 0.514 41 Q N 1.964 121.819 119.800 0.092 0.000 2.315 41 Q HA 0.365 4.698 4.340 -0.011 0.000 0.289 41 Q C 0.541 176.585 176.000 0.072 0.000 1.044 41 Q CA 0.504 56.346 55.803 0.066 0.000 0.920 41 Q CB 1.327 30.092 28.738 0.046 0.000 1.214 41 Q HN 0.991 nan 8.270 nan 0.000 0.392 42 G N -0.293 108.542 108.800 0.057 0.000 2.325 42 G HA2 0.370 4.323 3.960 -0.011 0.000 0.297 42 G HA3 0.370 4.323 3.960 -0.011 0.000 0.297 42 G C -1.315 173.614 174.900 0.047 0.000 1.448 42 G CA -0.318 44.810 45.100 0.047 0.000 0.838 42 G HN 0.545 nan 8.290 nan 0.000 0.579 43 V N -1.463 118.474 119.914 0.038 0.000 2.628 43 V HA 0.843 4.956 4.120 -0.011 0.000 0.306 43 V C 0.630 176.746 176.094 0.036 0.000 1.045 43 V CA -1.274 61.052 62.300 0.043 0.000 0.905 43 V CB 1.729 33.573 31.823 0.034 0.000 0.997 43 V HN 0.845 nan 8.190 nan 0.000 0.436 44 M N 2.283 121.911 119.600 0.047 0.000 2.167 44 M HA 0.259 4.733 4.480 -0.011 0.000 0.300 44 M C 0.239 176.555 176.300 0.027 0.000 1.171 44 M CA -0.065 55.254 55.300 0.033 0.000 1.171 44 M CB 0.802 33.431 32.600 0.049 0.000 1.396 44 M HN 0.627 nan 8.290 nan 0.000 0.466 45 V N 2.092 122.017 119.914 0.019 0.000 2.420 45 V HA 0.168 4.281 4.120 -0.011 0.000 0.274 45 V C 1.345 177.451 176.094 0.020 0.000 1.003 45 V CA 1.042 63.351 62.300 0.016 0.000 1.092 45 V CB -0.765 31.064 31.823 0.011 0.000 1.002 45 V HN 1.140 nan 8.190 nan 0.000 0.473 46 G N 4.502 113.313 108.800 0.019 0.000 2.168 46 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.257 46 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.257 46 G C 0.012 174.927 174.900 0.025 0.000 0.997 46 G CA 0.381 45.493 45.100 0.020 0.000 0.708 46 G HN 0.458 nan 8.290 nan 0.000 0.520 47 M N -0.396 119.222 119.600 0.031 0.000 2.777 47 M HA 0.665 5.138 4.480 -0.011 0.000 0.307 47 M C 0.807 177.130 176.300 0.038 0.000 1.228 47 M CA -0.443 54.880 55.300 0.039 0.000 0.871 47 M CB 1.348 33.981 32.600 0.055 0.000 1.721 47 M HN 0.308 nan 8.290 nan 0.000 0.487 48 G N 0.363 109.186 108.800 0.038 0.000 2.389 48 G HA2 0.445 4.398 3.960 -0.011 0.000 0.317 48 G HA3 0.445 4.398 3.960 -0.011 0.000 0.317 48 G C -0.771 174.154 174.900 0.041 0.000 1.137 48 G CA -0.395 44.723 45.100 0.031 0.000 0.870 48 G HN 0.671 nan 8.290 nan 0.000 0.496 49 Q N 0.626 120.449 119.800 0.037 0.000 2.286 49 Q HA 0.236 4.569 4.340 -0.011 0.000 0.267 49 Q C -0.159 175.854 176.000 0.022 0.000 1.028 49 Q CA 0.303 56.136 55.803 0.049 0.000 0.901 49 Q CB 0.394 29.156 28.738 0.040 0.000 1.183 49 Q HN 0.381 nan 8.270 nan 0.000 0.392 50 K N 2.301 122.714 120.400 0.022 0.000 2.156 50 K HA 0.111 4.424 4.320 -0.011 0.000 0.250 50 K C 0.185 176.740 176.600 -0.074 0.000 0.955 50 K CA -0.537 55.702 56.287 -0.080 0.000 0.855 50 K CB 1.131 33.489 32.500 -0.237 0.000 1.101 50 K HN 0.701 nan 8.250 nan 0.000 0.434 51 D N -0.200 120.134 120.400 -0.110 0.000 2.347 51 D HA -0.062 4.572 4.640 -0.011 0.000 0.213 51 D C -0.184 176.073 176.300 -0.073 0.000 0.985 51 D CA 0.243 54.202 54.000 -0.069 0.000 0.879 51 D CB 0.314 41.071 40.800 -0.072 0.000 0.919 51 D HN 0.377 nan 8.370 nan 0.000 0.526 52 S N -1.711 113.882 115.700 -0.177 0.000 2.597 52 S HA 0.535 4.998 4.470 -0.011 0.000 0.274 52 S C -1.648 172.692 174.600 -0.434 0.000 1.132 52 S CA -1.065 57.041 58.200 -0.156 0.000 0.835 52 S CB 0.939 64.064 63.200 -0.125 0.000 1.092 52 S HN 0.086 nan 8.310 nan 0.000 0.457 53 Y N -0.501 119.748 120.300 -0.085 0.000 2.524 53 Y HA 0.733 5.278 4.550 -0.009 0.000 0.347 53 Y C -0.618 175.185 175.900 -0.163 0.000 1.005 53 Y CA -0.887 57.147 58.100 -0.111 0.000 1.025 53 Y CB 2.381 40.789 38.460 -0.086 0.000 1.275 53 Y HN 0.725 nan 8.280 nan 0.000 0.460 54 V N 2.145 121.952 119.914 -0.179 0.000 2.709 54 V HA 0.808 4.921 4.120 -0.011 0.000 0.308 54 V C 0.412 176.331 176.094 -0.292 0.000 1.062 54 V CA -0.239 61.907 62.300 -0.258 0.000 0.901 54 V CB 1.118 32.712 31.823 -0.380 0.000 1.003 54 V HN 1.114 nan 8.190 nan 0.000 0.425 55 G N 4.354 113.122 108.800 -0.054 0.000 2.550 55 G HA2 -0.301 3.652 3.960 -0.011 0.000 0.277 55 G HA3 -0.301 3.652 3.960 -0.011 0.000 0.277 55 G C 0.390 175.298 174.900 0.013 0.000 1.190 55 G CA 0.899 46.047 45.100 0.079 0.000 0.971 55 G HN 0.756 nan 8.290 nan 0.000 0.559 56 D N 0.500 120.923 120.400 0.037 0.000 2.123 56 D HA 0.031 4.664 4.640 -0.011 0.000 0.196 56 D C 2.208 178.515 176.300 0.011 0.000 0.992 56 D CA 1.534 55.555 54.000 0.035 0.000 0.833 56 D CB -0.084 40.749 40.800 0.055 0.000 0.954 56 D HN 0.564 nan 8.370 nan 0.000 0.455 57 E N 0.002 120.209 120.200 0.011 0.000 2.171 57 E HA -0.180 4.163 4.350 -0.011 0.000 0.197 57 E C 1.787 178.366 176.600 -0.034 0.000 0.997 57 E CA 0.966 57.377 56.400 0.017 0.000 0.810 57 E CB -0.062 29.718 29.700 0.132 0.000 0.738 57 E HN 0.312 nan 8.360 nan 0.000 0.467 58 A N 0.177 122.992 122.820 -0.009 0.000 2.275 58 A HA -0.020 4.294 4.320 -0.011 0.000 0.212 58 A C 1.839 179.397 177.584 -0.044 0.000 1.201 58 A CA 0.167 52.185 52.037 -0.031 0.000 0.843 58 A CB 0.219 19.221 19.000 0.004 0.000 0.873 58 A HN 0.048 nan 8.150 nan 0.000 0.492 59 Q N 0.118 119.901 119.800 -0.028 0.000 2.163 59 Q HA -0.079 4.255 4.340 -0.011 0.000 0.198 59 Q C 2.411 178.400 176.000 -0.020 0.000 0.954 59 Q CA 1.799 57.593 55.803 -0.014 0.000 0.851 59 Q CB -0.236 28.505 28.738 0.006 0.000 0.928 59 Q HN 0.770 nan 8.270 nan 0.000 0.459 60 S N -0.059 115.622 115.700 -0.031 0.000 2.446 60 S HA 0.047 4.510 4.470 -0.011 0.000 0.225 60 S C 1.389 175.945 174.600 -0.073 0.000 1.016 60 S CA 0.428 58.604 58.200 -0.039 0.000 0.943 60 S CB 0.034 63.214 63.200 -0.033 0.000 0.786 60 S HN 0.155 nan 8.310 nan 0.000 0.508 61 K N 1.225 121.553 120.400 -0.121 0.000 2.493 61 K HA 0.218 4.532 4.320 -0.011 0.000 0.207 61 K C 0.404 176.927 176.600 -0.129 0.000 1.033 61 K CA -0.290 55.891 56.287 -0.176 0.000 1.161 61 K CB 0.280 32.561 32.500 -0.365 0.000 0.873 61 K HN 0.159 nan 8.250 nan 0.000 0.491 62 R N 0.890 121.346 120.500 -0.073 0.000 2.609 62 R HA 0.041 4.375 4.340 -0.011 0.000 0.271 62 R C 0.003 176.291 176.300 -0.020 0.000 1.403 62 R CA 0.527 56.605 56.100 -0.037 0.000 1.138 62 R CB -0.189 30.100 30.300 -0.018 0.000 1.142 62 R HN 0.426 nan 8.270 nan 0.000 0.559 63 G N 3.354 112.144 108.800 -0.017 0.000 4.320 63 G HA2 -0.030 3.924 3.960 -0.011 0.000 0.150 63 G HA3 -0.030 3.924 3.960 -0.011 0.000 0.150 63 G C 0.574 175.488 174.900 0.025 0.000 0.889 63 G CA 0.101 45.200 45.100 -0.001 0.000 0.877 63 G HN 0.527 nan 8.290 nan 0.000 0.425 64 I N -0.487 120.093 120.570 0.018 0.000 3.762 64 I HA 0.654 4.818 4.170 -0.011 0.000 0.333 64 I C -0.313 175.833 176.117 0.048 0.000 1.566 64 I CA -0.392 60.955 61.300 0.078 0.000 1.129 64 I CB 0.122 38.160 38.000 0.064 0.000 1.218 64 I HN -0.111 nan 8.210 nan 0.000 0.456 65 L N 0.295 121.530 121.223 0.020 0.000 2.301 65 L HA 0.617 4.950 4.340 -0.011 0.000 0.249 65 L C -0.355 176.515 176.870 -0.001 0.000 1.069 65 L CA -0.796 54.045 54.840 0.002 0.000 0.865 65 L CB 2.454 44.510 42.059 -0.004 0.000 1.467 65 L HN 0.127 nan 8.230 nan 0.000 0.419 66 T N -0.391 114.159 114.554 -0.006 0.000 2.963 66 T HA 0.557 4.900 4.350 -0.011 0.000 0.343 66 T C -0.468 174.225 174.700 -0.012 0.000 1.146 66 T CA -0.574 61.523 62.100 -0.004 0.000 1.016 66 T CB 0.021 68.885 68.868 -0.007 0.000 1.046 66 T HN 0.278 nan 8.240 nan 0.000 0.496 67 L N 3.364 124.578 121.223 -0.015 0.000 2.410 67 L HA 0.434 4.767 4.340 -0.011 0.000 0.273 67 L C 0.637 177.470 176.870 -0.062 0.000 1.152 67 L CA -0.526 54.273 54.840 -0.067 0.000 0.855 67 L CB 0.297 42.302 42.059 -0.089 0.000 1.129 67 L HN 0.411 nan 8.230 nan 0.000 0.463 68 K N 2.734 123.052 120.400 -0.137 0.000 2.238 68 K HA 0.454 4.767 4.320 -0.011 0.000 0.239 68 K C -1.152 175.300 176.600 -0.248 0.000 0.987 68 K CA -0.706 55.535 56.287 -0.077 0.000 0.857 68 K CB 1.741 34.203 32.500 -0.063 0.000 1.154 68 K HN 0.269 nan 8.250 nan 0.000 0.439 69 Y N 1.635 121.910 120.300 -0.043 0.000 2.805 69 Y HA 0.192 4.734 4.550 -0.012 0.000 0.339 69 Y C -1.413 174.437 175.900 -0.083 0.000 1.012 69 Y CA -1.969 56.098 58.100 -0.054 0.000 1.262 69 Y CB 0.996 39.438 38.460 -0.030 0.000 1.100 69 Y HN 0.438 nan 8.280 nan 0.000 0.559 70 P HA -0.100 nan 4.420 nan 0.000 0.222 70 P C 0.133 177.332 177.300 -0.169 0.000 1.147 70 P CA 1.331 64.349 63.100 -0.137 0.000 0.790 70 P CB 0.858 32.420 31.700 -0.230 0.000 0.780 71 I N 0.866 121.367 120.570 -0.115 0.000 2.371 71 I HA 0.253 4.416 4.170 -0.011 0.000 0.282 71 I C 0.256 176.375 176.117 0.004 0.000 1.031 71 I CA -0.548 60.688 61.300 -0.106 0.000 1.180 71 I CB 1.031 38.957 38.000 -0.123 0.000 1.336 71 I HN -0.278 nan 8.210 nan 0.000 0.467 72 E N 5.853 126.067 120.200 0.022 0.000 2.113 72 E HA 0.295 4.639 4.350 -0.011 0.000 0.273 72 E C -0.500 176.196 176.600 0.160 0.000 0.924 72 E CA -0.553 55.911 56.400 0.107 0.000 0.764 72 E CB 0.749 30.484 29.700 0.059 0.000 1.104 72 E HN 0.527 nan 8.360 nan 0.000 0.406 73 H N 2.234 121.289 119.070 -0.025 0.000 2.935 73 H HA -0.258 4.292 4.556 -0.011 0.000 0.341 73 H C 1.108 176.453 175.328 0.029 0.000 1.161 73 H CA 0.068 56.108 56.048 -0.012 0.000 1.135 73 H CB -1.025 28.715 29.762 -0.036 0.000 1.605 73 H HN 0.988 nan 8.280 nan 0.000 0.409 74 G N 0.403 109.283 108.800 0.134 0.000 4.148 74 G HA2 -0.399 3.554 3.960 -0.011 0.000 0.221 74 G HA3 -0.399 3.554 3.960 -0.011 0.000 0.221 74 G C 0.405 175.341 174.900 0.060 0.000 1.373 74 G CA 0.585 45.749 45.100 0.107 0.000 0.940 74 G HN 0.439 nan 8.290 nan 0.000 0.610 75 I N 2.188 122.794 120.570 0.060 0.000 2.945 75 I HA 0.443 4.606 4.170 -0.011 0.000 0.292 75 I C 0.897 177.008 176.117 -0.009 0.000 1.093 75 I CA -0.420 60.904 61.300 0.040 0.000 1.336 75 I CB 0.968 38.996 38.000 0.048 0.000 1.435 75 I HN 0.280 nan 8.210 nan 0.000 0.593 76 I N 3.413 123.962 120.570 -0.035 0.000 2.312 76 I HA 0.165 4.328 4.170 -0.011 0.000 0.290 76 I C 0.665 176.692 176.117 -0.150 0.000 1.008 76 I CA -0.094 61.084 61.300 -0.202 0.000 1.226 76 I CB 0.936 38.650 38.000 -0.476 0.000 1.371 76 I HN 0.641 nan 8.210 nan 0.000 0.468 77 T N 3.505 117.970 114.554 -0.147 0.000 3.081 77 T HA 0.040 4.384 4.350 -0.011 0.000 0.255 77 T C 0.626 175.265 174.700 -0.101 0.000 1.113 77 T CA 0.482 62.535 62.100 -0.078 0.000 1.082 77 T CB -0.303 68.532 68.868 -0.054 0.000 0.939 77 T HN 0.571 nan 8.240 nan 0.000 0.506 78 N N -1.186 117.358 118.700 -0.260 0.000 2.367 78 N HA 0.134 4.868 4.740 -0.011 0.000 0.278 78 N C -1.458 173.781 175.510 -0.452 0.000 1.117 78 N CA -0.462 52.464 53.050 -0.208 0.000 0.867 78 N CB 1.366 39.785 38.487 -0.114 0.000 1.649 78 N HN 0.050 nan 8.380 nan 0.000 0.479 79 W N 0.629 121.917 121.300 -0.020 0.000 2.915 79 W HA 0.113 4.767 4.660 -0.010 0.000 0.276 79 W C 1.669 178.177 176.519 -0.019 0.000 1.215 79 W CA 0.171 57.505 57.345 -0.019 0.000 1.514 79 W CB 0.459 29.936 29.460 0.029 0.000 1.017 79 W HN 0.663 nan 8.180 nan 0.000 0.598 80 D N -0.456 120.025 120.400 0.135 0.000 2.123 80 D HA -0.189 4.445 4.640 -0.011 0.000 0.200 80 D C 1.345 177.652 176.300 0.012 0.000 0.976 80 D CA 1.673 55.722 54.000 0.082 0.000 0.831 80 D CB -0.650 40.181 40.800 0.053 0.000 0.974 80 D HN -0.068 nan 8.370 nan 0.000 0.469 81 D N -0.200 120.170 120.400 -0.050 0.000 2.144 81 D HA -0.142 4.491 4.640 -0.011 0.000 0.199 81 D C 1.914 178.110 176.300 -0.172 0.000 0.984 81 D CA 0.841 54.779 54.000 -0.104 0.000 0.834 81 D CB -0.273 40.447 40.800 -0.134 0.000 0.955 81 D HN 0.223 nan 8.370 nan 0.000 0.465 82 M N 1.138 120.577 119.600 -0.269 0.000 2.067 82 M HA -0.140 4.334 4.480 -0.011 0.000 0.260 82 M C 1.976 178.021 176.300 -0.426 0.000 1.069 82 M CA 1.528 56.510 55.300 -0.529 0.000 1.117 82 M CB -0.290 31.834 32.600 -0.794 0.000 1.334 82 M HN -0.074 nan 8.290 nan 0.000 0.407 83 E N -0.271 119.926 120.200 -0.004 0.000 2.097 83 E HA -0.278 4.065 4.350 -0.011 0.000 0.196 83 E C 1.913 178.733 176.600 0.367 0.000 1.000 83 E CA 1.658 58.283 56.400 0.375 0.000 0.804 83 E CB -0.066 29.840 29.700 0.342 0.000 0.740 83 E HN 0.529 nan 8.360 nan 0.000 0.454 84 K N 0.155 120.635 120.400 0.134 0.000 2.074 84 K HA -0.180 4.133 4.320 -0.011 0.000 0.209 84 K C 2.220 178.897 176.600 0.129 0.000 1.048 84 K CA 1.701 58.042 56.287 0.091 0.000 0.926 84 K CB -0.207 32.284 32.500 -0.016 0.000 0.713 84 K HN 0.258 nan 8.250 nan 0.000 0.444 85 I N -0.354 120.225 120.570 0.015 0.000 2.142 85 I HA -0.286 3.877 4.170 -0.011 0.000 0.240 85 I C 2.128 178.329 176.117 0.141 0.000 1.078 85 I CA 1.135 62.471 61.300 0.061 0.000 1.343 85 I CB -0.327 37.594 38.000 -0.132 0.000 1.046 85 I HN 0.322 nan 8.210 nan 0.000 0.405 86 W N 0.516 121.807 121.300 -0.014 0.000 2.402 86 W HA -0.169 4.485 4.660 -0.010 0.000 0.286 86 W C 2.587 178.801 176.519 -0.510 0.000 1.221 86 W CA 1.251 58.311 57.345 -0.476 0.000 1.257 86 W CB -1.376 27.648 29.460 -0.726 0.000 1.120 86 W HN 0.336 nan 8.180 nan 0.000 0.551 87 H N -1.393 117.817 119.070 0.233 0.000 2.319 87 H HA -0.221 4.329 4.556 -0.011 0.000 0.299 87 H C 2.220 177.681 175.328 0.221 0.000 1.092 87 H CA 2.635 58.934 56.048 0.419 0.000 1.302 87 H CB -0.281 29.683 29.762 0.336 0.000 1.373 87 H HN 0.042 nan 8.280 nan 0.000 0.497 88 H N -0.859 118.310 119.070 0.165 0.000 2.387 88 H HA -0.081 4.468 4.556 -0.011 0.000 0.299 88 H C 1.987 177.223 175.328 -0.153 0.000 1.090 88 H CA 2.068 58.091 56.048 -0.042 0.000 1.332 88 H CB -0.144 29.500 29.762 -0.197 0.000 1.386 88 H HN 0.349 nan 8.280 nan 0.000 0.516 89 T N -0.279 114.176 114.554 -0.166 0.000 2.737 89 T HA -0.111 4.233 4.350 -0.011 0.000 0.265 89 T C 1.722 176.246 174.700 -0.294 0.000 1.038 89 T CA 1.675 63.645 62.100 -0.217 0.000 1.144 89 T CB -0.422 68.300 68.868 -0.243 0.000 0.866 89 T HN 0.272 nan 8.240 nan 0.000 0.434 90 F N -0.364 119.541 119.950 -0.075 0.000 2.104 90 F HA 0.147 4.667 4.527 -0.010 0.000 0.288 90 F C 2.204 177.906 175.800 -0.163 0.000 1.107 90 F CA 0.360 58.250 58.000 -0.183 0.000 1.208 90 F CB -0.492 38.345 39.000 -0.271 0.000 1.033 90 F HN 0.016 nan 8.300 nan 0.000 0.478 91 Y N 0.469 120.769 120.300 -0.000 0.000 2.571 91 Y HA -0.088 4.456 4.550 -0.011 0.000 0.294 91 Y C 1.414 177.258 175.900 -0.094 0.000 1.141 91 Y CA 1.160 59.221 58.100 -0.065 0.000 1.308 91 Y CB -0.769 37.583 38.460 -0.180 0.000 1.002 91 Y HN 0.185 nan 8.280 nan 0.000 0.551 92 N N -1.669 116.993 118.700 -0.063 0.000 2.672 92 N HA -0.041 4.692 4.740 -0.011 0.000 0.229 92 N C 1.484 176.815 175.510 -0.298 0.000 1.043 92 N CA 0.190 53.107 53.050 -0.222 0.000 0.932 92 N CB 0.202 38.409 38.487 -0.466 0.000 1.500 92 N HN -0.034 nan 8.380 nan 0.000 0.445 93 E N 1.262 121.202 120.200 -0.432 0.000 2.021 93 E HA 0.028 4.372 4.350 -0.011 0.000 0.189 93 E C 1.882 178.420 176.600 -0.104 0.000 0.980 93 E CA 0.857 57.087 56.400 -0.284 0.000 0.803 93 E CB -0.096 29.430 29.700 -0.290 0.000 0.766 93 E HN 0.316 nan 8.360 nan 0.000 0.449 94 L N -0.235 120.947 121.223 -0.068 0.000 2.418 94 L HA 0.113 4.446 4.340 -0.011 0.000 0.218 94 L C 0.420 177.294 176.870 0.006 0.000 1.125 94 L CA 0.117 54.951 54.840 -0.010 0.000 0.835 94 L CB -0.071 41.945 42.059 -0.071 0.000 0.953 94 L HN 0.053 nan 8.230 nan 0.000 0.454 95 R N -0.728 119.757 120.500 -0.025 0.000 3.651 95 R HA -0.140 4.193 4.340 -0.011 0.000 0.292 95 R C -0.274 176.009 176.300 -0.029 0.000 1.161 95 R CA 0.700 56.791 56.100 -0.015 0.000 0.787 95 R CB -2.351 27.954 30.300 0.009 0.000 1.249 95 R HN 0.353 nan 8.270 nan 0.000 0.476 96 V N -3.550 116.309 119.914 -0.092 0.000 3.096 96 V HA 0.915 5.028 4.120 -0.011 0.000 0.319 96 V C 0.517 176.486 176.094 -0.209 0.000 1.082 96 V CA -0.595 61.626 62.300 -0.131 0.000 1.022 96 V CB 2.038 33.647 31.823 -0.357 0.000 1.103 96 V HN 0.153 nan 8.190 nan 0.000 0.455 97 A N 2.536 125.280 122.820 -0.127 0.000 2.279 97 A HA 0.646 4.959 4.320 -0.011 0.000 0.306 97 A C -0.990 176.458 177.584 -0.227 0.000 1.300 97 A CA -1.535 50.380 52.037 -0.203 0.000 0.925 97 A CB 0.251 19.198 19.000 -0.087 0.000 1.152 97 A HN 0.824 nan 8.150 nan 0.000 0.544 98 P HA -0.223 nan 4.420 nan 0.000 0.218 98 P C 0.741 177.859 177.300 -0.304 0.000 1.146 98 P CA 1.362 64.162 63.100 -0.501 0.000 0.813 98 P CB 0.257 31.702 31.700 -0.424 0.000 0.778 99 E N 0.890 120.986 120.200 -0.175 0.000 2.502 99 E HA -0.124 4.219 4.350 -0.011 0.000 0.194 99 E C 1.268 177.780 176.600 -0.147 0.000 1.062 99 E CA 0.546 56.871 56.400 -0.125 0.000 0.867 99 E CB -0.593 29.071 29.700 -0.060 0.000 0.888 99 E HN 0.563 nan 8.360 nan 0.000 0.510 100 E N -0.120 119.970 120.200 -0.184 0.000 2.490 100 E HA 0.082 4.425 4.350 -0.011 0.000 0.209 100 E C 0.225 176.564 176.600 -0.434 0.000 0.971 100 E CA -0.211 56.023 56.400 -0.276 0.000 0.988 100 E CB -0.030 29.497 29.700 -0.287 0.000 1.029 100 E HN 0.158 nan 8.360 nan 0.000 0.496 101 H N 2.558 121.476 119.070 -0.253 0.000 2.481 101 H HA 0.308 4.858 4.556 -0.011 0.000 0.333 101 H C -2.329 172.785 175.328 -0.355 0.000 1.066 101 H CA -2.176 53.706 56.048 -0.277 0.000 1.209 101 H CB 1.700 31.275 29.762 -0.312 0.000 1.445 101 H HN 0.122 nan 8.280 nan 0.000 0.488 102 P HA 0.075 nan 4.420 nan 0.000 0.272 102 P C -0.393 176.766 177.300 -0.235 0.000 1.240 102 P CA -0.292 62.553 63.100 -0.425 0.000 0.791 102 P CB 1.115 32.280 31.700 -0.891 0.000 0.978 103 T N 0.930 115.395 114.554 -0.148 0.000 2.900 103 T HA 0.530 4.874 4.350 -0.011 0.000 0.295 103 T C -0.549 174.249 174.700 0.164 0.000 1.044 103 T CA -0.508 61.573 62.100 -0.032 0.000 0.995 103 T CB 1.330 70.113 68.868 -0.141 0.000 1.072 103 T HN 0.305 nan 8.240 nan 0.000 0.473 104 L N 3.126 124.446 121.223 0.162 0.000 2.345 104 L HA 0.575 4.909 4.340 -0.011 0.000 0.274 104 L C -1.159 175.770 176.870 0.099 0.000 0.999 104 L CA -0.697 54.263 54.840 0.199 0.000 0.849 104 L CB 0.500 42.645 42.059 0.144 0.000 1.220 104 L HN 0.546 nan 8.230 nan 0.000 0.422 105 L N 2.635 123.910 121.223 0.087 0.000 2.400 105 L HA 0.648 4.981 4.340 -0.011 0.000 0.264 105 L C 0.421 177.351 176.870 0.099 0.000 1.061 105 L CA -0.580 54.304 54.840 0.073 0.000 0.799 105 L CB 1.878 43.951 42.059 0.024 0.000 1.240 105 L HN 0.536 nan 8.230 nan 0.000 0.461 106 T N -2.146 112.474 114.554 0.111 0.000 2.932 106 T HA 0.616 4.960 4.350 -0.011 0.000 0.289 106 T C -0.705 174.047 174.700 0.086 0.000 1.039 106 T CA -0.893 61.260 62.100 0.089 0.000 1.024 106 T CB 2.039 70.962 68.868 0.091 0.000 1.090 106 T HN 0.715 nan 8.240 nan 0.000 0.496 107 E N 0.655 120.885 120.200 0.051 0.000 2.359 107 E HA 0.674 5.017 4.350 -0.011 0.000 0.266 107 E C -0.626 175.976 176.600 0.004 0.000 0.920 107 E CA -1.641 54.787 56.400 0.047 0.000 0.788 107 E CB 1.757 31.483 29.700 0.043 0.000 1.279 107 E HN 0.838 nan 8.360 nan 0.000 0.438 108 A N 1.628 124.448 122.820 0.001 0.000 2.445 108 A HA 0.241 4.555 4.320 -0.011 0.000 0.242 108 A C -1.690 175.833 177.584 -0.101 0.000 1.075 108 A CA -1.085 50.921 52.037 -0.051 0.000 0.777 108 A CB -0.282 18.716 19.000 -0.003 0.000 1.013 108 A HN 0.600 nan 8.150 nan 0.000 0.493 109 P HA -0.120 nan 4.420 nan 0.000 0.219 109 P C 0.338 177.578 177.300 -0.100 0.000 1.144 109 P CA 1.237 64.225 63.100 -0.187 0.000 0.806 109 P CB 0.047 31.547 31.700 -0.334 0.000 0.771 110 L N -1.842 119.350 121.223 -0.052 0.000 3.062 110 L HA 0.191 4.524 4.340 -0.011 0.000 0.255 110 L C 0.581 177.448 176.870 -0.005 0.000 1.274 110 L CA -0.415 54.416 54.840 -0.014 0.000 1.047 110 L CB -0.413 41.664 42.059 0.030 0.000 1.402 110 L HN -0.051 nan 8.230 nan 0.000 0.550 111 N N 2.493 121.183 118.700 -0.016 0.000 2.438 111 N HA 0.135 4.869 4.740 -0.011 0.000 0.267 111 N C -2.282 173.228 175.510 -0.001 0.000 1.222 111 N CA -1.108 51.950 53.050 0.013 0.000 0.930 111 N CB 1.127 39.629 38.487 0.025 0.000 1.083 111 N HN -0.021 nan 8.380 nan 0.000 0.476 112 P HA 0.058 nan 4.420 nan 0.000 0.268 112 P C 0.529 177.841 177.300 0.020 0.000 1.204 112 P CA -0.107 63.010 63.100 0.029 0.000 0.768 112 P CB 0.710 32.446 31.700 0.059 0.000 0.842 113 K N 2.580 122.978 120.400 -0.003 0.000 2.148 113 K HA -0.278 4.035 4.320 -0.011 0.000 0.213 113 K C 1.640 178.277 176.600 0.062 0.000 1.050 113 K CA 2.198 58.494 56.287 0.015 0.000 0.932 113 K CB -0.660 31.916 32.500 0.127 0.000 0.717 113 K HN 0.500 nan 8.250 nan 0.000 0.462 114 A N 0.430 123.287 122.820 0.063 0.000 2.208 114 A HA -0.047 4.266 4.320 -0.011 0.000 0.209 114 A C 1.697 179.302 177.584 0.035 0.000 1.161 114 A CA 1.147 53.214 52.037 0.050 0.000 0.782 114 A CB -0.351 18.675 19.000 0.044 0.000 0.816 114 A HN 0.395 nan 8.150 nan 0.000 0.477 115 N N -0.601 118.152 118.700 0.088 0.000 2.508 115 N HA -0.035 4.698 4.740 -0.011 0.000 0.186 115 N C 1.833 177.453 175.510 0.184 0.000 1.034 115 N CA 0.596 53.754 53.050 0.180 0.000 0.885 115 N CB -0.202 38.461 38.487 0.293 0.000 1.135 115 N HN 0.336 nan 8.380 nan 0.000 0.435 116 R N 1.003 121.588 120.500 0.142 0.000 2.134 116 R HA -0.232 4.101 4.340 -0.011 0.000 0.248 116 R C 1.641 177.994 176.300 0.087 0.000 1.143 116 R CA 2.112 58.276 56.100 0.106 0.000 0.957 116 R CB -0.219 30.098 30.300 0.029 0.000 0.867 116 R HN 0.408 nan 8.270 nan 0.000 0.441 117 E N -0.111 120.129 120.200 0.067 0.000 2.023 117 E HA -0.259 4.084 4.350 -0.011 0.000 0.196 117 E C 2.002 178.590 176.600 -0.020 0.000 1.003 117 E CA 1.582 58.017 56.400 0.058 0.000 0.809 117 E CB -0.098 29.637 29.700 0.058 0.000 0.755 117 E HN 0.101 nan 8.360 nan 0.000 0.449 118 K N 1.072 121.369 120.400 -0.171 0.000 2.074 118 K HA -0.165 4.149 4.320 -0.011 0.000 0.209 118 K C 1.980 178.323 176.600 -0.427 0.000 1.048 118 K CA 1.440 57.450 56.287 -0.462 0.000 0.926 118 K CB -0.320 31.594 32.500 -0.976 0.000 0.713 118 K HN 0.108 nan 8.250 nan 0.000 0.444 119 M N -0.211 119.270 119.600 -0.198 0.000 2.108 119 M HA -0.207 4.267 4.480 -0.011 0.000 0.261 119 M C 1.515 177.887 176.300 0.120 0.000 1.066 119 M CA 2.020 57.459 55.300 0.231 0.000 1.107 119 M CB -0.287 32.571 32.600 0.431 0.000 1.356 119 M HN 0.170 nan 8.290 nan 0.000 0.406 120 T N 0.327 114.929 114.554 0.080 0.000 2.788 120 T HA -0.218 4.125 4.350 -0.011 0.000 0.268 120 T C 1.652 176.418 174.700 0.110 0.000 1.044 120 T CA 1.534 63.696 62.100 0.103 0.000 1.139 120 T CB -0.219 68.765 68.868 0.193 0.000 0.867 120 T HN 0.530 nan 8.240 nan 0.000 0.454 121 Q N 0.325 120.191 119.800 0.111 0.000 1.965 121 Q HA -0.055 4.278 4.340 -0.011 0.000 0.200 121 Q C 2.435 178.515 176.000 0.132 0.000 0.981 121 Q CA 1.388 57.278 55.803 0.145 0.000 0.834 121 Q CB -0.288 28.505 28.738 0.090 0.000 0.900 121 Q HN 0.492 nan 8.270 nan 0.000 0.426 122 I N 0.730 121.391 120.570 0.152 0.000 2.208 122 I HA -0.331 3.832 4.170 -0.011 0.000 0.245 122 I C 2.519 178.818 176.117 0.303 0.000 1.097 122 I CA 0.885 62.336 61.300 0.252 0.000 1.363 122 I CB -0.273 38.000 38.000 0.456 0.000 1.051 122 I HN 0.362 nan 8.210 nan 0.000 0.413 123 M N -0.314 119.442 119.600 0.260 0.000 2.086 123 M HA -0.191 4.283 4.480 -0.011 0.000 0.261 123 M C 2.362 178.645 176.300 -0.030 0.000 1.067 123 M CA 2.058 57.437 55.300 0.131 0.000 1.116 123 M CB -1.108 31.358 32.600 -0.222 0.000 1.348 123 M HN 0.136 nan 8.290 nan 0.000 0.407 124 F N 0.575 120.458 119.950 -0.112 0.000 2.149 124 F HA -0.069 4.451 4.527 -0.011 0.000 0.294 124 F C 2.385 178.145 175.800 -0.067 0.000 1.095 124 F CA 1.129 59.005 58.000 -0.206 0.000 1.276 124 F CB -0.536 38.070 39.000 -0.657 0.000 1.023 124 F HN 0.250 nan 8.300 nan 0.000 0.480 125 E N -0.938 119.369 120.200 0.177 0.000 2.371 125 E HA -0.070 4.274 4.350 -0.011 0.000 0.194 125 E C 1.741 178.373 176.600 0.053 0.000 1.012 125 E CA 1.459 57.942 56.400 0.137 0.000 0.860 125 E CB -0.025 29.768 29.700 0.154 0.000 0.811 125 E HN 0.480 nan 8.360 nan 0.000 0.502 126 T N -2.733 111.810 114.554 -0.018 0.000 3.098 126 T HA 0.071 4.415 4.350 -0.011 0.000 0.246 126 T C 1.570 176.126 174.700 -0.240 0.000 0.983 126 T CA -0.279 61.717 62.100 -0.174 0.000 1.094 126 T CB -0.532 68.147 68.868 -0.315 0.000 1.035 126 T HN 0.004 nan 8.240 nan 0.000 0.456 127 F N 3.501 123.562 119.950 0.186 0.000 2.407 127 F HA 0.177 4.697 4.527 -0.011 0.000 0.299 127 F C 1.320 177.128 175.800 0.013 0.000 1.097 127 F CA 0.714 58.806 58.000 0.154 0.000 1.422 127 F CB -0.882 38.224 39.000 0.175 0.000 1.067 127 F HN 0.449 nan 8.300 nan 0.000 0.539 128 N N 0.017 118.790 118.700 0.122 0.000 2.716 128 N HA -0.210 4.523 4.740 -0.011 0.000 0.250 128 N C -0.443 175.066 175.510 -0.002 0.000 1.033 128 N CA 0.090 53.188 53.050 0.080 0.000 0.727 128 N CB -2.071 36.465 38.487 0.081 0.000 0.950 128 N HN 0.149 nan 8.380 nan 0.000 0.541 129 V N -3.457 116.389 119.914 -0.113 0.000 2.617 129 V HA 0.148 4.261 4.120 -0.011 0.000 0.304 129 V C -0.316 175.678 176.094 -0.168 0.000 1.040 129 V CA -0.440 61.711 62.300 -0.248 0.000 1.149 129 V CB 0.652 32.229 31.823 -0.410 0.000 0.914 129 V HN 0.224 nan 8.190 nan 0.000 0.487 130 P HA 0.051 nan 4.420 nan 0.000 0.218 130 P C 0.465 177.760 177.300 -0.007 0.000 1.149 130 P CA 2.015 65.077 63.100 -0.062 0.000 0.817 130 P CB 0.358 31.974 31.700 -0.139 0.000 0.785 131 A N -1.190 121.526 122.820 -0.172 0.000 2.564 131 A HA 0.832 5.145 4.320 -0.011 0.000 0.288 131 A C -0.587 176.839 177.584 -0.264 0.000 1.164 131 A CA -0.564 51.394 52.037 -0.131 0.000 0.712 131 A CB 1.308 20.061 19.000 -0.413 0.000 1.303 131 A HN 0.132 nan 8.150 nan 0.000 0.418 132 M N -1.485 118.088 119.600 -0.045 0.000 3.008 132 M HA 0.855 5.328 4.480 -0.011 0.000 0.271 132 M C -1.447 175.118 176.300 0.442 0.000 1.265 132 M CA -0.498 54.813 55.300 0.018 0.000 0.817 132 M CB 1.363 33.761 32.600 -0.337 0.000 1.638 132 M HN 1.084 nan 8.290 nan 0.000 0.479 133 Y N -0.487 119.951 120.300 0.230 0.000 2.565 133 Y HA 0.763 5.306 4.550 -0.011 0.000 0.330 133 Y C -2.207 173.762 175.900 0.117 0.000 1.150 133 Y CA -0.741 57.489 58.100 0.216 0.000 1.055 133 Y CB 2.054 40.703 38.460 0.315 0.000 1.337 133 Y HN 0.775 nan 8.280 nan 0.000 0.457 134 V N 3.690 123.506 119.914 -0.163 0.000 2.686 134 V HA 0.952 5.065 4.120 -0.011 0.000 0.306 134 V C -0.856 175.135 176.094 -0.171 0.000 1.065 134 V CA -0.326 61.935 62.300 -0.066 0.000 0.894 134 V CB 1.403 33.201 31.823 -0.042 0.000 1.004 134 V HN 0.928 nan 8.190 nan 0.000 0.424 135 A N 3.940 126.767 122.820 0.011 0.000 2.498 135 A HA 0.923 5.237 4.320 -0.011 0.000 0.298 135 A C -1.045 176.548 177.584 0.015 0.000 1.075 135 A CA -0.727 51.325 52.037 0.025 0.000 0.714 135 A CB 1.267 20.367 19.000 0.167 0.000 1.299 135 A HN 0.718 nan 8.150 nan 0.000 0.407 136 I N 2.208 122.774 120.570 -0.007 0.000 2.578 136 I HA 0.014 4.177 4.170 -0.011 0.000 0.286 136 I C 1.637 177.740 176.117 -0.022 0.000 1.126 136 I CA 0.536 61.819 61.300 -0.029 0.000 1.380 136 I CB 0.137 38.105 38.000 -0.054 0.000 1.408 136 I HN 0.864 nan 8.210 nan 0.000 0.532 137 Q N 5.161 124.946 119.800 -0.025 0.000 2.028 137 Q HA -0.340 3.993 4.340 -0.011 0.000 0.213 137 Q C 2.242 178.238 176.000 -0.008 0.000 1.017 137 Q CA 2.624 58.422 55.803 -0.009 0.000 0.875 137 Q CB -0.304 28.419 28.738 -0.024 0.000 0.962 137 Q HN 0.899 nan 8.270 nan 0.000 0.413 138 A N 0.045 122.837 122.820 -0.046 0.000 2.032 138 A HA -0.171 4.142 4.320 -0.011 0.000 0.221 138 A C 2.269 179.854 177.584 0.001 0.000 1.165 138 A CA 1.656 53.675 52.037 -0.030 0.000 0.645 138 A CB -0.607 18.354 19.000 -0.066 0.000 0.807 138 A HN 0.259 nan 8.150 nan 0.000 0.453 139 V N -0.229 119.685 119.914 0.001 0.000 2.453 139 V HA -0.174 3.939 4.120 -0.011 0.000 0.247 139 V C 2.381 178.519 176.094 0.073 0.000 1.048 139 V CA 1.565 63.883 62.300 0.029 0.000 1.049 139 V CB -0.662 31.168 31.823 0.011 0.000 0.672 139 V HN 0.575 nan 8.190 nan 0.000 0.457 140 L N -0.177 121.080 121.223 0.057 0.000 2.291 140 L HA -0.075 4.258 4.340 -0.011 0.000 0.214 140 L C 2.551 179.489 176.870 0.114 0.000 1.120 140 L CA 0.957 55.854 54.840 0.094 0.000 0.799 140 L CB -0.517 41.570 42.059 0.047 0.000 0.925 140 L HN 0.323 nan 8.230 nan 0.000 0.446 141 S N 0.467 116.215 115.700 0.079 0.000 2.355 141 S HA -0.184 4.280 4.470 -0.011 0.000 0.222 141 S C 1.882 176.523 174.600 0.068 0.000 1.031 141 S CA 1.115 59.358 58.200 0.071 0.000 0.993 141 S CB -0.353 62.876 63.200 0.049 0.000 0.859 141 S HN 0.244 nan 8.310 nan 0.000 0.453 142 L N 0.425 121.690 121.223 0.069 0.000 2.127 142 L HA -0.082 4.252 4.340 -0.011 0.000 0.211 142 L C 2.020 178.935 176.870 0.076 0.000 1.089 142 L CA 1.624 56.502 54.840 0.064 0.000 0.757 142 L CB -0.588 41.511 42.059 0.066 0.000 0.899 142 L HN 0.299 nan 8.230 nan 0.000 0.434 143 Y N -0.580 119.712 120.300 -0.013 0.000 2.314 143 Y HA -0.084 4.459 4.550 -0.011 0.000 0.293 143 Y C 2.342 178.223 175.900 -0.032 0.000 1.129 143 Y CA 1.037 59.119 58.100 -0.030 0.000 1.201 143 Y CB -0.313 38.120 38.460 -0.045 0.000 0.999 143 Y HN 0.254 nan 8.280 nan 0.000 0.541 144 A N -1.356 121.484 122.820 0.034 0.000 1.930 144 A HA -0.123 4.190 4.320 -0.011 0.000 0.217 144 A C 2.321 179.872 177.584 -0.054 0.000 1.175 144 A CA 1.795 53.823 52.037 -0.014 0.000 0.627 144 A CB -0.815 18.216 19.000 0.052 0.000 0.815 144 A HN 0.370 nan 8.150 nan 0.000 0.443 145 S N -1.379 114.299 115.700 -0.036 0.000 2.522 145 S HA 0.306 4.770 4.470 -0.011 0.000 0.227 145 S C 1.327 175.872 174.600 -0.090 0.000 0.986 145 S CA 0.808 58.983 58.200 -0.043 0.000 0.929 145 S CB -0.132 63.061 63.200 -0.011 0.000 0.769 145 S HN 1.683 nan 8.310 nan 0.000 0.529 146 G N 1.906 110.605 108.800 -0.169 0.000 2.212 146 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.255 146 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.255 146 G C -0.199 174.613 174.900 -0.147 0.000 1.062 146 G CA -0.383 44.558 45.100 -0.264 0.000 0.815 146 G HN 0.442 nan 8.290 nan 0.000 0.497 147 R N -0.889 119.571 120.500 -0.068 0.000 2.711 147 R HA 0.662 4.995 4.340 -0.011 0.000 0.284 147 R C 1.533 177.851 176.300 0.030 0.000 0.968 147 R CA -0.186 55.906 56.100 -0.014 0.000 0.924 147 R CB 1.176 31.480 30.300 0.006 0.000 1.162 147 R HN 0.251 nan 8.270 nan 0.000 0.465 148 T N -2.760 111.811 114.554 0.028 0.000 3.044 148 T HA 0.056 4.400 4.350 -0.011 0.000 0.255 148 T C 0.846 175.553 174.700 0.012 0.000 1.073 148 T CA 0.468 62.590 62.100 0.036 0.000 1.125 148 T CB 0.336 69.211 68.868 0.012 0.000 0.908 148 T HN 0.358 nan 8.240 nan 0.000 0.480 149 T N 0.905 115.472 114.554 0.022 0.000 2.918 149 T HA 0.698 5.041 4.350 -0.011 0.000 0.286 149 T C -0.112 174.635 174.700 0.077 0.000 1.026 149 T CA 0.026 62.165 62.100 0.066 0.000 1.031 149 T CB 1.532 70.475 68.868 0.125 0.000 1.046 149 T HN 0.750 nan 8.240 nan 0.000 0.479 150 G N 0.920 109.770 108.800 0.083 0.000 2.329 150 G HA2 0.327 4.281 3.960 -0.011 0.000 0.308 150 G HA3 0.327 4.281 3.960 -0.011 0.000 0.308 150 G C -1.886 173.029 174.900 0.024 0.000 1.587 150 G CA -0.954 44.175 45.100 0.048 0.000 0.978 150 G HN 0.851 nan 8.290 nan 0.000 0.685 151 I N 1.045 121.613 120.570 -0.004 0.000 2.404 151 I HA 0.731 4.894 4.170 -0.011 0.000 0.293 151 I C -0.568 175.542 176.117 -0.011 0.000 0.992 151 I CA -1.100 60.185 61.300 -0.025 0.000 1.149 151 I CB 1.540 39.495 38.000 -0.074 0.000 1.315 151 I HN 0.373 nan 8.210 nan 0.000 0.446 152 V N 7.773 127.684 119.914 -0.006 0.000 2.604 152 V HA 0.388 4.501 4.120 -0.011 0.000 0.305 152 V C -0.638 175.462 176.094 0.009 0.000 1.043 152 V CA -0.727 61.576 62.300 0.006 0.000 0.888 152 V CB 1.785 33.614 31.823 0.010 0.000 0.995 152 V HN 0.571 nan 8.190 nan 0.000 0.429 153 L N 3.902 125.134 121.223 0.015 0.000 2.295 153 L HA 0.619 4.953 4.340 -0.011 0.000 0.281 153 L C -0.545 176.341 176.870 0.028 0.000 1.018 153 L CA 0.292 55.144 54.840 0.019 0.000 0.841 153 L CB 1.050 43.113 42.059 0.007 0.000 1.218 153 L HN 0.672 nan 8.230 nan 0.000 0.424 154 D N 2.724 123.160 120.400 0.059 0.000 2.233 154 D HA 0.279 4.912 4.640 -0.011 0.000 0.240 154 D C -1.116 175.223 176.300 0.064 0.000 1.074 154 D CA 0.073 54.108 54.000 0.060 0.000 0.838 154 D CB 1.793 42.631 40.800 0.064 0.000 1.124 154 D HN 0.462 nan 8.370 nan 0.000 0.475 155 S N 2.611 118.319 115.700 0.013 0.000 2.399 155 S HA 0.551 5.015 4.470 -0.011 0.000 0.215 155 S C 0.406 174.986 174.600 -0.033 0.000 1.456 155 S CA -0.631 57.559 58.200 -0.017 0.000 1.199 155 S CB 0.302 63.480 63.200 -0.037 0.000 1.063 155 S HN 0.542 nan 8.310 nan 0.000 0.476 156 G N 2.406 111.198 108.800 -0.014 0.000 2.679 156 G HA2 0.093 4.046 3.960 -0.011 0.000 0.202 156 G HA3 0.093 4.046 3.960 -0.011 0.000 0.202 156 G C 0.603 175.468 174.900 -0.059 0.000 1.566 156 G CA 0.199 45.279 45.100 -0.032 0.000 1.074 156 G HN 0.601 nan 8.290 nan 0.000 0.564 157 D N -1.196 119.170 120.400 -0.058 0.000 2.103 157 D HA 0.056 4.690 4.640 -0.011 0.000 0.199 157 D C 2.129 178.358 176.300 -0.118 0.000 0.978 157 D CA 1.613 55.570 54.000 -0.072 0.000 0.829 157 D CB -0.283 40.485 40.800 -0.054 0.000 0.981 157 D HN 0.377 nan 8.370 nan 0.000 0.464 158 G N -0.963 107.751 108.800 -0.144 0.000 3.651 158 G HA2 0.433 4.386 3.960 -0.011 0.000 0.279 158 G HA3 0.433 4.386 3.960 -0.011 0.000 0.279 158 G C -0.770 173.954 174.900 -0.294 0.000 1.024 158 G CA 0.113 45.036 45.100 -0.295 0.000 0.813 158 G HN 0.260 nan 8.290 nan 0.000 0.518 159 V N -2.325 117.496 119.914 -0.156 0.000 2.871 159 V HA 0.484 4.597 4.120 -0.011 0.000 0.283 159 V C -0.383 175.635 176.094 -0.127 0.000 1.422 159 V CA -1.050 61.159 62.300 -0.152 0.000 0.943 159 V CB 0.657 32.430 31.823 -0.083 0.000 1.125 159 V HN 0.011 nan 8.190 nan 0.000 0.440 160 T N 2.825 117.258 114.554 -0.201 0.000 2.874 160 T HA 0.819 5.163 4.350 -0.011 0.000 0.281 160 T C -0.605 173.923 174.700 -0.287 0.000 0.994 160 T CA -0.104 61.902 62.100 -0.157 0.000 1.015 160 T CB 0.891 69.673 68.868 -0.144 0.000 1.028 160 T HN 0.976 nan 8.240 nan 0.000 0.523 161 H N -0.389 118.651 119.070 -0.049 0.000 3.024 161 H HA 0.430 4.980 4.556 -0.011 0.000 0.324 161 H C -1.256 174.046 175.328 -0.044 0.000 1.347 161 H CA -0.856 55.167 56.048 -0.042 0.000 1.182 161 H CB 1.400 31.143 29.762 -0.030 0.000 1.889 161 H HN 0.579 nan 8.280 nan 0.000 0.528 162 N N 0.445 119.208 118.700 0.104 0.000 2.336 162 N HA 0.556 5.289 4.740 -0.011 0.000 0.290 162 N C -1.793 173.724 175.510 0.011 0.000 1.058 162 N CA -0.600 52.467 53.050 0.029 0.000 0.865 162 N CB 2.899 41.381 38.487 -0.009 0.000 1.581 162 N HN 0.169 nan 8.380 nan 0.000 0.480 163 V N 2.506 122.412 119.914 -0.014 0.000 2.525 163 V HA 0.590 4.703 4.120 -0.011 0.000 0.299 163 V C -2.317 173.755 176.094 -0.037 0.000 1.034 163 V CA -1.528 60.751 62.300 -0.035 0.000 0.863 163 V CB 2.215 34.007 31.823 -0.052 0.000 0.999 163 V HN 0.589 nan 8.190 nan 0.000 0.423 164 P HA 0.510 nan 4.420 nan 0.000 0.286 164 P C -0.998 176.302 177.300 -0.001 0.000 1.269 164 P CA -0.191 62.894 63.100 -0.025 0.000 0.787 164 P CB 1.523 33.199 31.700 -0.041 0.000 0.920 165 I N 3.927 124.522 120.570 0.042 0.000 2.436 165 I HA 0.318 4.482 4.170 -0.011 0.000 0.289 165 I C -0.650 175.568 176.117 0.169 0.000 1.010 165 I CA -0.891 60.447 61.300 0.063 0.000 1.098 165 I CB 2.105 40.129 38.000 0.039 0.000 1.266 165 I HN 0.328 nan 8.210 nan 0.000 0.434 166 Y N 5.850 126.195 120.300 0.074 0.000 2.447 166 Y HA 0.273 4.817 4.550 -0.011 0.000 0.325 166 Y C -0.181 175.812 175.900 0.155 0.000 0.976 166 Y CA -0.516 57.651 58.100 0.111 0.000 1.280 166 Y CB 0.608 39.143 38.460 0.126 0.000 1.104 166 Y HN 0.540 nan 8.280 nan 0.000 0.486 167 E N 4.200 124.163 120.200 -0.395 0.000 2.302 167 E HA -0.221 4.123 4.350 -0.011 0.000 0.186 167 E C 0.958 177.522 176.600 -0.060 0.000 1.444 167 E CA 1.258 57.486 56.400 -0.287 0.000 0.671 167 E CB -1.392 28.026 29.700 -0.470 0.000 1.122 167 E HN 1.201 nan 8.360 nan 0.000 0.366 168 G N 0.072 108.885 108.800 0.023 0.000 2.184 168 G HA2 -0.387 3.566 3.960 -0.011 0.000 0.264 168 G HA3 -0.387 3.566 3.960 -0.011 0.000 0.264 168 G C -0.223 174.774 174.900 0.161 0.000 0.975 168 G CA 0.650 45.799 45.100 0.082 0.000 0.642 168 G HN 0.453 nan 8.290 nan 0.000 0.536 169 Y N 1.716 122.015 120.300 -0.002 0.000 2.334 169 Y HA 0.683 5.227 4.550 -0.011 0.000 0.336 169 Y C 0.333 176.242 175.900 0.014 0.000 0.960 169 Y CA -1.261 56.847 58.100 0.014 0.000 1.164 169 Y CB 0.897 39.379 38.460 0.036 0.000 1.155 169 Y HN 0.610 nan 8.280 nan 0.000 0.478 170 A N 6.738 129.414 122.820 -0.240 0.000 2.425 170 A HA 0.443 4.756 4.320 -0.011 0.000 0.249 170 A C -0.797 176.444 177.584 -0.572 0.000 1.084 170 A CA -0.410 51.449 52.037 -0.296 0.000 0.781 170 A CB -0.026 18.844 19.000 -0.216 0.000 1.019 170 A HN 0.828 nan 8.150 nan 0.000 0.490 171 L N 4.729 125.754 121.223 -0.330 0.000 2.259 171 L HA 0.314 4.648 4.340 -0.011 0.000 0.288 171 L C -1.620 175.137 176.870 -0.188 0.000 1.051 171 L CA -1.560 53.106 54.840 -0.289 0.000 0.824 171 L CB 1.545 43.580 42.059 -0.040 0.000 1.206 171 L HN 0.587 nan 8.230 nan 0.000 0.429 172 P HA 0.007 nan 4.420 nan 0.000 0.246 172 P C -0.092 177.185 177.300 -0.039 0.000 1.686 172 P CA 0.386 63.409 63.100 -0.129 0.000 0.867 172 P CB -0.174 31.429 31.700 -0.161 0.000 1.733 173 H N -1.719 117.297 119.070 -0.091 0.000 3.207 173 H HA 0.405 4.954 4.556 -0.011 0.000 0.237 173 H C 0.898 176.195 175.328 -0.051 0.000 0.959 173 H CA 0.435 56.449 56.048 -0.057 0.000 1.091 173 H CB -0.289 29.447 29.762 -0.043 0.000 1.447 173 H HN 0.069 nan 8.280 nan 0.000 0.477 174 A N 1.405 124.215 122.820 -0.016 0.000 2.508 174 A HA 0.363 4.676 4.320 -0.011 0.000 0.257 174 A C 0.407 177.967 177.584 -0.040 0.000 1.226 174 A CA -0.465 51.540 52.037 -0.053 0.000 0.947 174 A CB -0.308 18.629 19.000 -0.106 0.000 1.079 174 A HN 0.217 nan 8.150 nan 0.000 0.531 175 I N 1.725 122.278 120.570 -0.027 0.000 2.818 175 I HA -0.073 4.090 4.170 -0.011 0.000 0.285 175 I C 0.254 176.385 176.117 0.023 0.000 1.160 175 I CA 0.359 61.656 61.300 -0.005 0.000 1.370 175 I CB -0.086 37.906 38.000 -0.013 0.000 1.440 175 I HN 0.290 nan 8.210 nan 0.000 0.555 176 M N 6.828 126.442 119.600 0.022 0.000 2.368 176 M HA 0.513 4.986 4.480 -0.011 0.000 0.311 176 M C -0.010 176.303 176.300 0.022 0.000 1.168 176 M CA 0.062 55.365 55.300 0.004 0.000 1.044 176 M CB 1.173 33.757 32.600 -0.026 0.000 1.506 176 M HN 0.435 nan 8.290 nan 0.000 0.475 177 R N 1.164 121.616 120.500 -0.080 0.000 2.594 177 R HA 0.662 4.996 4.340 -0.011 0.000 0.265 177 R C -2.408 173.758 176.300 -0.223 0.000 1.070 177 R CA -0.597 55.348 56.100 -0.258 0.000 0.909 177 R CB 1.125 31.312 30.300 -0.189 0.000 1.243 177 R HN 0.591 nan 8.270 nan 0.000 0.455 178 L N 3.296 124.357 121.223 -0.271 0.000 2.441 178 L HA 0.346 4.680 4.340 -0.011 0.000 0.270 178 L C -1.083 175.681 176.870 -0.176 0.000 0.973 178 L CA -0.322 54.407 54.840 -0.185 0.000 0.842 178 L CB 2.154 44.115 42.059 -0.163 0.000 1.239 178 L HN 0.645 nan 8.230 nan 0.000 0.406 179 D N 4.971 125.303 120.400 -0.114 0.000 2.845 179 D HA 0.418 5.052 4.640 -0.011 0.000 0.235 179 D C -0.707 175.530 176.300 -0.104 0.000 1.158 179 D CA 0.241 54.209 54.000 -0.053 0.000 0.990 179 D CB -0.031 40.843 40.800 0.123 0.000 1.094 179 D HN 0.362 nan 8.370 nan 0.000 0.486 180 L N -2.470 118.664 121.223 -0.148 0.000 2.639 180 L HA 0.886 5.219 4.340 -0.011 0.000 0.264 180 L C -0.769 176.019 176.870 -0.136 0.000 0.948 180 L CA -0.849 53.901 54.840 -0.150 0.000 0.912 180 L CB 1.337 43.307 42.059 -0.147 0.000 1.294 180 L HN 0.037 nan 8.230 nan 0.000 0.412 181 A N 3.121 125.866 122.820 -0.125 0.000 2.493 181 A HA 0.757 5.070 4.320 -0.011 0.000 0.165 181 A C 1.083 178.649 177.584 -0.031 0.000 1.265 181 A CA 0.403 52.393 52.037 -0.078 0.000 2.312 181 A CB -0.652 18.288 19.000 -0.100 0.000 2.748 181 A HN 0.823 nan 8.150 nan 0.000 1.115 182 G N -0.298 108.481 108.800 -0.035 0.000 2.403 182 G HA2 -0.059 3.894 3.960 -0.011 0.000 0.216 182 G HA3 -0.059 3.894 3.960 -0.011 0.000 0.216 182 G C 1.510 176.413 174.900 0.005 0.000 1.154 182 G CA 1.297 46.402 45.100 0.009 0.000 0.784 182 G HN 0.605 nan 8.290 nan 0.000 0.538 183 R N 0.435 120.905 120.500 -0.050 0.000 2.070 183 R HA -0.077 4.257 4.340 -0.011 0.000 0.233 183 R C 2.073 178.348 176.300 -0.040 0.000 1.137 183 R CA 1.798 57.861 56.100 -0.062 0.000 0.945 183 R CB -0.244 29.980 30.300 -0.126 0.000 0.845 183 R HN 0.225 nan 8.270 nan 0.000 0.430 184 D N 0.260 120.627 120.400 -0.055 0.000 2.178 184 D HA -0.141 4.493 4.640 -0.011 0.000 0.202 184 D C 1.836 178.151 176.300 0.026 0.000 0.974 184 D CA 0.913 54.891 54.000 -0.036 0.000 0.841 184 D CB 0.042 40.794 40.800 -0.080 0.000 0.953 184 D HN 0.181 nan 8.370 nan 0.000 0.478 185 L N 0.752 122.002 121.223 0.044 0.000 2.217 185 L HA -0.054 4.280 4.340 -0.011 0.000 0.211 185 L C 2.461 179.399 176.870 0.114 0.000 1.107 185 L CA 1.272 56.178 54.840 0.111 0.000 0.783 185 L CB -0.708 41.410 42.059 0.099 0.000 0.919 185 L HN -0.056 nan 8.230 nan 0.000 0.442 186 T N -1.322 113.268 114.554 0.059 0.000 2.812 186 T HA -0.137 4.206 4.350 -0.011 0.000 0.264 186 T C 1.440 176.134 174.700 -0.010 0.000 1.042 186 T CA 1.304 63.409 62.100 0.009 0.000 1.140 186 T CB -0.129 68.742 68.868 0.005 0.000 0.870 186 T HN 0.239 nan 8.240 nan 0.000 0.445 187 D N 0.102 120.512 120.400 0.016 0.000 2.092 187 D HA -0.113 4.521 4.640 -0.011 0.000 0.193 187 D C 1.661 177.991 176.300 0.049 0.000 0.994 187 D CA 1.007 55.018 54.000 0.019 0.000 0.828 187 D CB -0.309 40.505 40.800 0.024 0.000 0.963 187 D HN 0.381 nan 8.370 nan 0.000 0.450 188 Y N 0.704 120.977 120.300 -0.045 0.000 2.165 188 Y HA -0.199 4.345 4.550 -0.010 0.000 0.286 188 Y C 2.009 177.871 175.900 -0.064 0.000 1.155 188 Y CA 1.073 59.147 58.100 -0.043 0.000 1.164 188 Y CB -0.548 37.886 38.460 -0.042 0.000 0.978 188 Y HN 0.014 nan 8.280 nan 0.000 0.513 189 L N 0.260 121.373 121.223 -0.184 0.000 2.042 189 L HA -0.248 4.085 4.340 -0.011 0.000 0.210 189 L C 2.609 179.325 176.870 -0.257 0.000 1.076 189 L CA 2.217 56.886 54.840 -0.286 0.000 0.749 189 L CB -0.839 41.094 42.059 -0.211 0.000 0.893 189 L HN 0.459 nan 8.230 nan 0.000 0.432 190 M N -0.938 118.551 119.600 -0.185 0.000 2.106 190 M HA -0.333 4.140 4.480 -0.011 0.000 0.259 190 M C 2.188 178.428 176.300 -0.100 0.000 1.068 190 M CA 2.014 57.220 55.300 -0.157 0.000 1.100 190 M CB -0.126 32.418 32.600 -0.093 0.000 1.351 190 M HN 0.241 nan 8.290 nan 0.000 0.404 191 K N 0.461 120.795 120.400 -0.110 0.000 2.002 191 K HA -0.145 4.168 4.320 -0.011 0.000 0.209 191 K C 1.679 178.181 176.600 -0.163 0.000 1.048 191 K CA 1.942 58.170 56.287 -0.097 0.000 0.930 191 K CB -0.656 31.798 32.500 -0.077 0.000 0.714 191 K HN 0.620 nan 8.250 nan 0.000 0.438 192 I N -1.070 119.297 120.570 -0.338 0.000 3.550 192 I HA -0.058 4.106 4.170 -0.011 0.000 0.295 192 I C 1.020 177.046 176.117 -0.152 0.000 1.291 192 I CA 0.454 61.560 61.300 -0.323 0.000 1.298 192 I CB 0.018 37.702 38.000 -0.527 0.000 1.026 192 I HN -0.068 nan 8.210 nan 0.000 0.491 193 L N 1.222 122.399 121.223 -0.077 0.000 2.168 193 L HA -0.029 4.304 4.340 -0.011 0.000 0.203 193 L C 2.887 179.904 176.870 0.245 0.000 1.078 193 L CA 2.233 57.159 54.840 0.142 0.000 0.780 193 L CB -1.105 40.980 42.059 0.043 0.000 0.939 193 L HN 0.527 nan 8.230 nan 0.000 0.451 194 T N -1.693 112.935 114.554 0.125 0.000 2.643 194 T HA -0.193 4.150 4.350 -0.011 0.000 0.264 194 T C 1.473 176.192 174.700 0.031 0.000 1.045 194 T CA 1.286 63.450 62.100 0.106 0.000 1.155 194 T CB -0.612 68.299 68.868 0.072 0.000 0.863 194 T HN 0.451 nan 8.240 nan 0.000 0.420 195 E N 1.290 121.491 120.200 0.002 0.000 2.515 195 E HA -0.110 4.233 4.350 -0.011 0.000 0.201 195 E C 2.101 178.681 176.600 -0.033 0.000 1.071 195 E CA 0.636 57.023 56.400 -0.021 0.000 0.880 195 E CB -0.327 29.360 29.700 -0.021 0.000 0.828 195 E HN 0.481 nan 8.360 nan 0.000 0.540 196 R N 0.853 121.342 120.500 -0.017 0.000 2.161 196 R HA 0.035 4.369 4.340 -0.011 0.000 0.213 196 R C 1.447 177.644 176.300 -0.172 0.000 1.055 196 R CA 1.546 57.624 56.100 -0.038 0.000 0.996 196 R CB 0.041 30.390 30.300 0.082 0.000 0.901 196 R HN 0.284 nan 8.270 nan 0.000 0.456 197 G N -2.430 106.241 108.800 -0.216 0.000 3.246 197 G HA2 -0.130 3.823 3.960 -0.011 0.000 0.218 197 G HA3 -0.130 3.823 3.960 -0.011 0.000 0.218 197 G C -0.655 174.054 174.900 -0.318 0.000 0.978 197 G CA -0.347 44.555 45.100 -0.332 0.000 0.825 197 G HN 0.162 nan 8.290 nan 0.000 0.546 198 Y N 2.101 122.438 120.300 0.062 0.000 2.359 198 Y HA 0.588 5.129 4.550 -0.015 0.000 0.334 198 Y C 0.932 176.894 175.900 0.103 0.000 1.058 198 Y CA 0.099 58.272 58.100 0.121 0.000 1.244 198 Y CB 1.742 40.405 38.460 0.339 0.000 1.187 198 Y HN 0.056 nan 8.280 nan 0.000 0.510 199 S N 5.084 120.853 115.700 0.114 0.000 2.411 199 S HA 0.479 4.942 4.470 -0.011 0.000 0.294 199 S C -1.126 173.360 174.600 -0.190 0.000 1.115 199 S CA -0.424 57.782 58.200 0.009 0.000 1.071 199 S CB -0.546 62.615 63.200 -0.064 0.000 0.967 199 S HN 0.463 nan 8.310 nan 0.000 0.488 200 F N 4.007 124.000 119.950 0.072 0.000 2.518 200 F HA 0.424 4.951 4.527 -0.001 0.000 0.323 200 F C 0.796 176.613 175.800 0.028 0.000 1.129 200 F CA -0.630 57.397 58.000 0.044 0.000 0.920 200 F CB 2.019 41.036 39.000 0.027 0.000 1.160 200 F HN 0.435 nan 8.300 nan 0.000 0.440 201 V N -1.658 118.344 119.914 0.147 0.000 3.161 201 V HA 0.205 4.318 4.120 -0.011 0.000 0.221 201 V C 0.727 176.874 176.094 0.087 0.000 1.296 201 V CA 0.520 62.872 62.300 0.087 0.000 1.306 201 V CB 0.073 31.914 31.823 0.030 0.000 1.171 201 V HN 0.611 nan 8.190 nan 0.000 0.513 202 T N 0.311 114.914 114.554 0.082 0.000 2.766 202 T HA 0.220 4.563 4.350 -0.011 0.000 0.295 202 T C 1.404 176.149 174.700 0.076 0.000 1.024 202 T CA 0.812 62.951 62.100 0.065 0.000 1.018 202 T CB 0.757 69.653 68.868 0.047 0.000 1.002 202 T HN 0.733 nan 8.240 nan 0.000 0.532 203 T N -0.528 114.058 114.554 0.054 0.000 2.720 203 T HA -0.091 4.252 4.350 -0.011 0.000 0.268 203 T C 2.284 177.016 174.700 0.054 0.000 1.037 203 T CA 0.993 63.123 62.100 0.050 0.000 1.144 203 T CB -0.959 67.930 68.868 0.036 0.000 0.864 203 T HN 0.815 nan 8.240 nan 0.000 0.444 204 A N 1.648 124.502 122.820 0.056 0.000 1.874 204 A HA 0.008 4.321 4.320 -0.011 0.000 0.214 204 A C 2.305 179.942 177.584 0.088 0.000 1.189 204 A CA 1.315 53.387 52.037 0.058 0.000 0.615 204 A CB -0.736 18.293 19.000 0.049 0.000 0.830 204 A HN 0.565 nan 8.150 nan 0.000 0.443 205 E N -0.344 119.936 120.200 0.133 0.000 2.113 205 E HA -0.299 4.045 4.350 -0.011 0.000 0.210 205 E C 2.281 179.013 176.600 0.220 0.000 1.040 205 E CA 1.944 58.500 56.400 0.260 0.000 0.847 205 E CB -0.212 29.676 29.700 0.315 0.000 0.755 205 E HN 0.539 nan 8.360 nan 0.000 0.459 206 R N 0.115 120.698 120.500 0.139 0.000 2.115 206 R HA -0.092 4.242 4.340 -0.011 0.000 0.226 206 R C 2.183 178.464 176.300 -0.031 0.000 1.100 206 R CA 0.950 57.067 56.100 0.028 0.000 0.980 206 R CB -0.068 30.263 30.300 0.051 0.000 0.875 206 R HN 0.116 nan 8.270 nan 0.000 0.445 207 E N 0.950 121.156 120.200 0.010 0.000 2.274 207 E HA -0.091 4.252 4.350 -0.011 0.000 0.194 207 E C 1.622 178.217 176.600 -0.008 0.000 0.996 207 E CA 0.608 57.010 56.400 0.005 0.000 0.840 207 E CB 0.132 29.847 29.700 0.026 0.000 0.772 207 E HN 0.460 nan 8.360 nan 0.000 0.491 208 I N -3.152 117.412 120.570 -0.010 0.000 3.684 208 I HA 0.036 4.200 4.170 -0.011 0.000 0.304 208 I C 1.125 177.182 176.117 -0.101 0.000 1.278 208 I CA 0.098 61.395 61.300 -0.006 0.000 1.272 208 I CB 0.402 38.449 38.000 0.077 0.000 1.029 208 I HN -0.163 nan 8.210 nan 0.000 0.458 209 V N 1.904 121.695 119.914 -0.205 0.000 2.867 209 V HA -0.179 3.934 4.120 -0.011 0.000 0.260 209 V C 2.606 178.587 176.094 -0.188 0.000 1.099 209 V CA 1.753 63.879 62.300 -0.291 0.000 1.122 209 V CB -1.280 30.330 31.823 -0.356 0.000 0.708 209 V HN 0.551 nan 8.190 nan 0.000 0.490 210 R N 0.247 120.684 120.500 -0.106 0.000 2.093 210 R HA -0.111 4.222 4.340 -0.011 0.000 0.224 210 R C 2.039 178.309 176.300 -0.050 0.000 1.101 210 R CA 1.557 57.623 56.100 -0.056 0.000 0.979 210 R CB -0.385 29.903 30.300 -0.020 0.000 0.877 210 R HN 0.500 nan 8.270 nan 0.000 0.441 211 D N 1.095 121.466 120.400 -0.049 0.000 2.117 211 D HA -0.087 4.547 4.640 -0.011 0.000 0.198 211 D C 1.805 178.026 176.300 -0.132 0.000 0.982 211 D CA 0.952 54.941 54.000 -0.020 0.000 0.828 211 D CB 0.059 40.910 40.800 0.085 0.000 0.967 211 D HN 0.113 nan 8.370 nan 0.000 0.464 212 I N 0.627 121.004 120.570 -0.322 0.000 2.208 212 I HA -0.285 3.878 4.170 -0.011 0.000 0.245 212 I C 2.537 178.494 176.117 -0.266 0.000 1.097 212 I CA 1.048 62.038 61.300 -0.516 0.000 1.363 212 I CB -0.597 37.041 38.000 -0.603 0.000 1.051 212 I HN 0.110 nan 8.210 nan 0.000 0.413 213 K N 2.098 122.404 120.400 -0.157 0.000 1.987 213 K HA -0.258 4.055 4.320 -0.011 0.000 0.216 213 K C 1.790 178.460 176.600 0.117 0.000 1.051 213 K CA 2.209 58.475 56.287 -0.036 0.000 0.942 213 K CB -0.427 32.086 32.500 0.021 0.000 0.722 213 K HN 0.377 nan 8.250 nan 0.000 0.444 214 E N 0.123 120.391 120.200 0.113 0.000 2.273 214 E HA -0.197 4.146 4.350 -0.011 0.000 0.198 214 E C 1.852 178.512 176.600 0.100 0.000 1.002 214 E CA 1.297 57.767 56.400 0.117 0.000 0.828 214 E CB 0.086 29.814 29.700 0.047 0.000 0.747 214 E HN 0.215 nan 8.360 nan 0.000 0.491 215 K N -0.035 120.390 120.400 0.041 0.000 2.218 215 K HA 0.169 4.482 4.320 -0.011 0.000 0.214 215 K C 1.860 178.491 176.600 0.052 0.000 1.033 215 K CA 0.454 56.769 56.287 0.046 0.000 0.949 215 K CB -0.208 32.301 32.500 0.015 0.000 0.993 215 K HN -0.031 nan 8.250 nan 0.000 0.464 216 L N 0.463 121.650 121.223 -0.059 0.000 2.209 216 L HA 0.054 4.388 4.340 -0.011 0.000 0.207 216 L C 0.242 177.037 176.870 -0.125 0.000 1.094 216 L CA 0.024 54.796 54.840 -0.113 0.000 0.790 216 L CB -0.041 41.896 42.059 -0.203 0.000 0.932 216 L HN 0.051 nan 8.230 nan 0.000 0.447 217 C N 1.219 120.479 119.300 -0.066 0.000 2.667 217 C HA 0.109 4.562 4.460 -0.011 0.000 0.392 217 C C 0.411 175.458 174.990 0.096 0.000 1.332 217 C CA -0.687 58.272 59.018 -0.099 0.000 1.594 217 C CB -2.044 25.534 27.740 -0.270 0.000 2.345 217 C HN 0.181 nan 8.230 nan 0.000 0.594 218 Y N 1.053 121.351 120.300 -0.003 0.000 2.376 218 Y HA 0.421 4.965 4.550 -0.010 0.000 0.325 218 Y C 0.428 176.367 175.900 0.066 0.000 1.199 218 Y CA -1.171 56.970 58.100 0.069 0.000 1.206 218 Y CB 1.264 39.788 38.460 0.107 0.000 1.229 218 Y HN 0.268 nan 8.280 nan 0.000 0.480 219 V N 3.351 123.414 119.914 0.247 0.000 2.339 219 V HA 0.223 4.337 4.120 -0.011 0.000 0.261 219 V C 0.333 176.490 176.094 0.105 0.000 1.058 219 V CA -0.901 61.492 62.300 0.154 0.000 0.897 219 V CB 0.151 32.060 31.823 0.142 0.000 1.052 219 V HN 0.819 nan 8.190 nan 0.000 0.480 220 A N 7.147 130.069 122.820 0.169 0.000 2.565 220 A HA 0.350 4.664 4.320 -0.011 0.000 0.237 220 A C 0.155 177.707 177.584 -0.053 0.000 1.053 220 A CA 0.054 52.136 52.037 0.075 0.000 0.755 220 A CB -0.052 19.015 19.000 0.111 0.000 0.980 220 A HN 0.830 nan 8.150 nan 0.000 0.506 221 L N 1.821 122.996 121.223 -0.081 0.000 2.262 221 L HA 0.506 4.839 4.340 -0.011 0.000 0.288 221 L C 0.023 176.839 176.870 -0.091 0.000 1.035 221 L CA -0.248 54.525 54.840 -0.112 0.000 0.820 221 L CB 0.107 42.102 42.059 -0.106 0.000 1.204 221 L HN 0.888 nan 8.230 nan 0.000 0.424 222 D N 2.259 122.612 120.400 -0.078 0.000 4.844 222 D HA -0.271 4.363 4.640 -0.011 0.000 0.239 222 D C 0.068 176.369 176.300 0.002 0.000 1.115 222 D CA 0.300 54.278 54.000 -0.037 0.000 1.241 222 D CB 0.011 40.778 40.800 -0.055 0.000 0.748 222 D HN 0.672 nan 8.370 nan 0.000 0.368 223 F N 3.716 123.610 119.950 -0.094 0.000 2.259 223 F HA 0.005 4.525 4.527 -0.012 0.000 0.298 223 F C 2.140 177.922 175.800 -0.030 0.000 1.088 223 F CA 1.888 59.863 58.000 -0.041 0.000 1.358 223 F CB 0.030 39.047 39.000 0.030 0.000 1.040 223 F HN 0.536 nan 8.300 nan 0.000 0.505 224 E N 0.104 120.220 120.200 -0.139 0.000 2.016 224 E HA -0.205 4.138 4.350 -0.011 0.000 0.190 224 E C 1.972 178.443 176.600 -0.214 0.000 0.985 224 E CA 1.173 57.440 56.400 -0.223 0.000 0.802 224 E CB -0.389 29.258 29.700 -0.089 0.000 0.762 224 E HN 0.408 nan 8.360 nan 0.000 0.448 225 N N 0.677 119.286 118.700 -0.152 0.000 2.094 225 N HA -0.176 4.557 4.740 -0.011 0.000 0.191 225 N C 1.792 177.190 175.510 -0.186 0.000 1.023 225 N CA 1.144 54.111 53.050 -0.138 0.000 0.857 225 N CB -0.174 38.250 38.487 -0.105 0.000 1.013 225 N HN 0.291 nan 8.380 nan 0.000 0.426 226 E N 0.796 120.827 120.200 -0.282 0.000 2.051 226 E HA -0.155 4.189 4.350 -0.011 0.000 0.192 226 E C 1.930 178.301 176.600 -0.381 0.000 0.991 226 E CA 0.765 56.893 56.400 -0.454 0.000 0.799 226 E CB -0.172 29.030 29.700 -0.831 0.000 0.748 226 E HN 0.218 nan 8.360 nan 0.000 0.449 227 M N 0.680 120.095 119.600 -0.309 0.000 2.213 227 M HA -0.111 4.363 4.480 -0.011 0.000 0.263 227 M C 1.891 178.156 176.300 -0.059 0.000 1.062 227 M CA 1.409 56.668 55.300 -0.069 0.000 1.105 227 M CB -0.161 32.166 32.600 -0.455 0.000 1.385 227 M HN 0.068 nan 8.290 nan 0.000 0.417 228 A N -1.374 121.380 122.820 -0.111 0.000 1.835 228 A HA -0.080 4.233 4.320 -0.011 0.000 0.213 228 A C 2.112 179.672 177.584 -0.041 0.000 1.210 228 A CA 1.974 53.971 52.037 -0.067 0.000 0.605 228 A CB -1.272 17.683 19.000 -0.075 0.000 0.860 228 A HN 0.489 nan 8.150 nan 0.000 0.447 229 T N 0.705 115.223 114.554 -0.059 0.000 3.007 229 T HA 0.102 4.445 4.350 -0.011 0.000 0.270 229 T C 2.016 176.707 174.700 -0.015 0.000 1.107 229 T CA 1.022 63.097 62.100 -0.041 0.000 1.118 229 T CB -0.368 68.465 68.868 -0.057 0.000 0.889 229 T HN 0.569 nan 8.240 nan 0.000 0.506 230 A N 1.819 124.645 122.820 0.010 0.000 1.917 230 A HA 0.126 4.440 4.320 -0.011 0.000 0.219 230 A C 1.951 179.566 177.584 0.052 0.000 1.182 230 A CA 1.494 53.576 52.037 0.075 0.000 0.633 230 A CB -0.764 18.367 19.000 0.219 0.000 0.819 230 A HN 0.536 nan 8.150 nan 0.000 0.448 231 A N -0.378 122.463 122.820 0.035 0.000 3.168 231 A HA 0.552 4.866 4.320 -0.011 0.000 0.260 231 A C 0.995 178.584 177.584 0.007 0.000 1.598 231 A CA 0.578 52.627 52.037 0.020 0.000 1.285 231 A CB -0.568 18.441 19.000 0.015 0.000 1.149 231 A HN 0.912 nan 8.150 nan 0.000 0.630 232 S N -1.411 114.293 115.700 0.008 0.000 4.948 232 S HA 0.355 4.819 4.470 -0.011 0.000 0.154 232 S C 0.851 175.453 174.600 0.003 0.000 1.026 232 S CA 0.768 58.970 58.200 0.002 0.000 1.308 232 S CB 0.416 63.614 63.200 -0.003 0.000 1.915 232 S HN 0.506 nan 8.310 nan 0.000 0.680 233 S N -0.186 115.516 115.700 0.004 0.000 2.707 233 S HA 0.326 4.789 4.470 -0.011 0.000 0.224 233 S C 0.745 175.349 174.600 0.007 0.000 0.931 233 S CA 0.441 58.644 58.200 0.005 0.000 1.243 233 S CB -0.382 62.819 63.200 0.002 0.000 0.949 233 S HN 0.725 nan 8.310 nan 0.000 0.384 234 S N 1.533 117.236 115.700 0.004 0.000 4.160 234 S HA -0.276 4.188 4.470 -0.011 0.000 0.536 234 S C 1.167 175.772 174.600 0.010 0.000 0.946 234 S CA 2.076 60.279 58.200 0.004 0.000 3.383 234 S CB -1.081 62.119 63.200 0.000 0.000 2.338 234 S HN 0.636 nan 8.310 nan 0.000 0.540 235 S N -1.962 113.746 115.700 0.013 0.000 3.896 235 S HA 0.548 5.012 4.470 -0.011 0.000 0.187 235 S C 0.799 175.416 174.600 0.028 0.000 1.007 235 S CA 0.413 58.625 58.200 0.020 0.000 1.499 235 S CB -0.590 62.624 63.200 0.023 0.000 0.986 235 S HN 0.932 nan 8.310 nan 0.000 0.827 236 L N 0.617 121.860 121.223 0.033 0.000 5.395 236 L HA -0.178 4.155 4.340 -0.011 0.000 0.420 236 L C -0.048 176.839 176.870 0.028 0.000 0.997 236 L CA 1.887 56.755 54.840 0.047 0.000 1.713 236 L CB -2.544 39.581 42.059 0.110 0.000 1.180 236 L HN 0.575 nan 8.230 nan 0.000 0.614 237 E N 1.266 121.483 120.200 0.028 0.000 2.328 237 E HA 0.307 4.651 4.350 -0.011 0.000 0.265 237 E C 0.328 176.940 176.600 0.020 0.000 1.057 237 E CA 0.417 56.831 56.400 0.024 0.000 0.916 237 E CB 0.549 30.266 29.700 0.028 0.000 0.993 237 E HN 0.114 nan 8.360 nan 0.000 0.446 238 K N 1.563 121.972 120.400 0.015 0.000 2.764 238 K HA 0.177 4.490 4.320 -0.011 0.000 0.239 238 K C -1.152 175.470 176.600 0.038 0.000 1.048 238 K CA -0.168 56.132 56.287 0.021 0.000 1.057 238 K CB 0.795 33.296 32.500 0.001 0.000 1.251 238 K HN 0.203 nan 8.250 nan 0.000 0.524 239 S N 2.472 118.208 115.700 0.059 0.000 2.549 239 S HA 0.113 4.576 4.470 -0.011 0.000 0.283 239 S C -0.661 174.019 174.600 0.134 0.000 1.320 239 S CA -0.246 58.007 58.200 0.089 0.000 1.058 239 S CB 0.132 63.381 63.200 0.081 0.000 0.882 239 S HN 0.462 nan 8.310 nan 0.000 0.498 240 Y N 1.698 121.986 120.300 -0.020 0.000 2.409 240 Y HA 0.384 4.926 4.550 -0.013 0.000 0.339 240 Y C -0.199 175.693 175.900 -0.013 0.000 1.033 240 Y CA -0.909 57.178 58.100 -0.023 0.000 1.094 240 Y CB 0.900 39.331 38.460 -0.048 0.000 1.210 240 Y HN 0.608 nan 8.280 nan 0.000 0.456 241 E N 5.844 125.874 120.200 -0.284 0.000 2.194 241 E HA 0.208 4.551 4.350 -0.011 0.000 0.284 241 E C -0.968 175.247 176.600 -0.640 0.000 1.035 241 E CA -0.681 55.534 56.400 -0.309 0.000 0.836 241 E CB 0.848 30.421 29.700 -0.212 0.000 1.070 241 E HN 0.477 nan 8.360 nan 0.000 0.401 242 L N 4.662 125.742 121.223 -0.239 0.000 2.367 242 L HA 0.150 4.483 4.340 -0.011 0.000 0.275 242 L C -1.705 175.102 176.870 -0.103 0.000 1.129 242 L CA -1.983 52.797 54.840 -0.100 0.000 0.839 242 L CB -0.142 41.996 42.059 0.132 0.000 1.133 242 L HN 0.318 nan 8.230 nan 0.000 0.453 243 P HA -0.091 nan 4.420 nan 0.000 0.296 243 P C -0.002 177.277 177.300 -0.034 0.000 1.447 243 P CA 0.446 63.504 63.100 -0.071 0.000 0.750 243 P CB -0.047 31.620 31.700 -0.056 0.000 1.451 244 D N -2.067 118.320 120.400 -0.021 0.000 2.539 244 D HA 0.257 4.890 4.640 -0.011 0.000 0.276 244 D C 1.778 178.067 176.300 -0.017 0.000 1.206 244 D CA -0.680 53.312 54.000 -0.013 0.000 1.081 244 D CB 0.002 40.803 40.800 0.001 0.000 1.142 244 D HN -0.125 nan 8.370 nan 0.000 0.595 245 G N -1.479 107.316 108.800 -0.008 0.000 2.511 245 G HA2 -0.121 3.833 3.960 -0.011 0.000 0.217 245 G HA3 -0.121 3.833 3.960 -0.011 0.000 0.217 245 G C 0.544 175.449 174.900 0.007 0.000 1.133 245 G CA 0.059 45.156 45.100 -0.005 0.000 0.792 245 G HN 0.514 nan 8.290 nan 0.000 0.539 246 Q N 1.060 120.871 119.800 0.018 0.000 2.293 246 Q HA 0.360 4.693 4.340 -0.011 0.000 0.263 246 Q C -0.353 175.687 176.000 0.067 0.000 1.002 246 Q CA -0.446 55.383 55.803 0.043 0.000 0.910 246 Q CB 1.233 29.996 28.738 0.040 0.000 1.185 246 Q HN 0.161 nan 8.270 nan 0.000 0.401 247 V N 3.276 123.240 119.914 0.084 0.000 2.407 247 V HA 0.441 4.555 4.120 -0.011 0.000 0.278 247 V C -0.020 176.161 176.094 0.144 0.000 1.037 247 V CA -0.749 61.604 62.300 0.089 0.000 0.900 247 V CB 1.085 32.947 31.823 0.065 0.000 0.983 247 V HN 0.782 nan 8.190 nan 0.000 0.459 248 I N 4.786 125.434 120.570 0.129 0.000 2.291 248 I HA 0.283 4.447 4.170 -0.011 0.000 0.292 248 I C 0.737 176.925 176.117 0.117 0.000 1.064 248 I CA 0.147 61.491 61.300 0.074 0.000 1.269 248 I CB 1.008 38.922 38.000 -0.144 0.000 1.418 248 I HN 0.945 nan 8.210 nan 0.000 0.485 249 T N 8.229 122.925 114.554 0.238 0.000 2.751 249 T HA 0.302 4.646 4.350 -0.011 0.000 0.290 249 T C -0.289 174.491 174.700 0.133 0.000 0.919 249 T CA -0.280 61.915 62.100 0.159 0.000 1.136 249 T CB -0.255 68.695 68.868 0.137 0.000 0.875 249 T HN 0.359 nan 8.240 nan 0.000 0.532 250 I N 5.266 125.860 120.570 0.039 0.000 2.439 250 I HA 0.452 4.615 4.170 -0.011 0.000 0.285 250 I C 0.937 177.037 176.117 -0.029 0.000 1.021 250 I CA -0.517 60.769 61.300 -0.024 0.000 1.091 250 I CB 1.025 38.961 38.000 -0.107 0.000 1.242 250 I HN 0.870 nan 8.210 nan 0.000 0.439 251 G N 5.313 114.099 108.800 -0.023 0.000 2.501 251 G HA2 -0.006 3.948 3.960 -0.011 0.000 0.211 251 G HA3 -0.006 3.948 3.960 -0.011 0.000 0.211 251 G C 0.384 175.291 174.900 0.012 0.000 1.409 251 G CA -0.183 44.918 45.100 0.003 0.000 0.531 251 G HN 0.533 nan 8.290 nan 0.000 1.086 252 N N 0.881 119.561 118.700 -0.032 0.000 2.575 252 N HA 0.441 5.174 4.740 -0.011 0.000 0.275 252 N C 0.329 175.675 175.510 -0.274 0.000 1.202 252 N CA 0.142 53.149 53.050 -0.071 0.000 0.945 252 N CB 0.976 39.457 38.487 -0.010 0.000 1.247 252 N HN 0.203 nan 8.380 nan 0.000 0.510 253 E N -0.633 119.325 120.200 -0.403 0.000 2.714 253 E HA 0.140 4.484 4.350 -0.011 0.000 0.240 253 E C 1.292 177.634 176.600 -0.429 0.000 1.102 253 E CA -0.044 56.137 56.400 -0.365 0.000 1.758 253 E CB -0.066 29.508 29.700 -0.211 0.000 2.849 253 E HN 0.068 nan 8.360 nan 0.000 1.071 254 R N 0.325 120.630 120.500 -0.325 0.000 2.154 254 R HA -0.188 4.145 4.340 -0.011 0.000 0.248 254 R C 1.668 177.885 176.300 -0.137 0.000 1.155 254 R CA 2.312 58.280 56.100 -0.220 0.000 0.979 254 R CB -0.225 29.978 30.300 -0.162 0.000 0.869 254 R HN 0.301 nan 8.270 nan 0.000 0.452 255 F N -2.818 117.105 119.950 -0.044 0.000 2.694 255 F HA 0.341 4.862 4.527 -0.010 0.000 0.292 255 F C 1.898 177.743 175.800 0.074 0.000 1.121 255 F CA -0.442 57.583 58.000 0.040 0.000 1.352 255 F CB -0.215 38.856 39.000 0.119 0.000 1.107 255 F HN -0.249 nan 8.300 nan 0.000 0.597 256 R N 1.171 121.410 120.500 -0.436 0.000 2.299 256 R HA 0.025 4.359 4.340 -0.011 0.000 0.197 256 R C 1.576 177.897 176.300 0.035 0.000 0.971 256 R CA 1.012 57.009 56.100 -0.173 0.000 1.030 256 R CB -0.492 29.608 30.300 -0.332 0.000 0.932 256 R HN 0.582 nan 8.270 nan 0.000 0.477 257 C N -0.652 118.629 119.300 -0.032 0.000 2.541 257 C HA 0.121 4.575 4.460 -0.011 0.000 0.282 257 C C -0.492 174.524 174.990 0.043 0.000 1.263 257 C CA 0.172 59.257 59.018 0.112 0.000 1.709 257 C CB -1.643 26.040 27.740 -0.095 0.000 2.097 257 C HN 0.211 nan 8.230 nan 0.000 0.480 258 P HA -0.053 nan 4.420 nan 0.000 0.223 258 P C 1.398 178.713 177.300 0.025 0.000 1.151 258 P CA 1.518 64.548 63.100 -0.116 0.000 0.787 258 P CB -0.230 31.339 31.700 -0.219 0.000 0.788 259 E N -0.155 120.046 120.200 0.002 0.000 2.208 259 E HA -0.209 4.135 4.350 -0.011 0.000 0.202 259 E C 1.499 178.063 176.600 -0.059 0.000 1.014 259 E CA 1.966 58.322 56.400 -0.072 0.000 0.819 259 E CB -1.377 28.132 29.700 -0.318 0.000 0.735 259 E HN 0.179 nan 8.360 nan 0.000 0.469 260 T N 0.243 114.731 114.554 -0.110 0.000 2.721 260 T HA -0.199 4.145 4.350 -0.011 0.000 0.268 260 T C 1.462 176.115 174.700 -0.079 0.000 1.038 260 T CA 1.304 63.311 62.100 -0.155 0.000 1.145 260 T CB -0.276 68.413 68.868 -0.298 0.000 0.858 260 T HN 0.103 nan 8.240 nan 0.000 0.459 261 L N -0.172 121.038 121.223 -0.023 0.000 2.622 261 L HA 0.265 4.599 4.340 -0.011 0.000 0.233 261 L C 1.099 177.866 176.870 -0.172 0.000 1.156 261 L CA 0.974 55.769 54.840 -0.074 0.000 0.866 261 L CB -0.624 41.407 42.059 -0.046 0.000 0.980 261 L HN 0.224 nan 8.230 nan 0.000 0.448 262 F N -1.458 118.492 119.950 0.001 0.000 2.695 262 F HA 0.259 4.779 4.527 -0.012 0.000 0.303 262 F C 0.683 176.553 175.800 0.117 0.000 1.091 262 F CA -0.106 57.953 58.000 0.099 0.000 1.300 262 F CB 0.422 39.445 39.000 0.037 0.000 1.071 262 F HN -0.018 nan 8.300 nan 0.000 0.578 263 Q N -0.161 119.690 119.800 0.085 0.000 3.091 263 Q HA 0.215 4.548 4.340 -0.011 0.000 0.203 263 Q C -2.749 173.236 176.000 -0.026 0.000 0.768 263 Q CA -1.143 54.675 55.803 0.025 0.000 0.955 263 Q CB 0.998 29.779 28.738 0.072 0.000 1.533 263 Q HN -0.198 nan 8.270 nan 0.000 0.472 264 P HA 0.062 nan 4.420 nan 0.000 0.244 264 P C -0.869 176.418 177.300 -0.023 0.000 1.723 264 P CA 0.305 63.365 63.100 -0.066 0.000 1.110 264 P CB 0.347 31.982 31.700 -0.108 0.000 1.972 265 S N 2.775 118.488 115.700 0.022 0.000 2.578 265 S HA 0.790 5.253 4.470 -0.011 0.000 0.283 265 S C -0.963 173.743 174.600 0.178 0.000 1.195 265 S CA -0.410 57.833 58.200 0.072 0.000 1.050 265 S CB 0.090 63.323 63.200 0.055 0.000 1.012 265 S HN 0.160 nan 8.310 nan 0.000 0.511 266 F N 3.478 123.411 119.950 -0.028 0.000 2.612 266 F HA 0.194 4.714 4.527 -0.012 0.000 0.306 266 F C -0.994 174.795 175.800 -0.019 0.000 0.981 266 F CA -0.640 57.344 58.000 -0.025 0.000 1.037 266 F CB 0.193 39.170 39.000 -0.038 0.000 1.301 266 F HN 0.608 nan 8.300 nan 0.000 0.554 267 I N 7.210 127.864 120.570 0.139 0.000 3.188 267 I HA 0.303 4.466 4.170 -0.011 0.000 0.309 267 I C 0.944 177.147 176.117 0.144 0.000 1.161 267 I CA 2.276 63.632 61.300 0.093 0.000 1.904 267 I CB -0.768 37.227 38.000 -0.009 0.000 1.609 267 I HN 0.978 nan 8.210 nan 0.000 0.907 268 G N 5.707 114.580 108.800 0.123 0.000 2.905 268 G HA2 -0.267 3.686 3.960 -0.011 0.000 0.196 268 G HA3 -0.267 3.686 3.960 -0.011 0.000 0.196 268 G C 0.572 175.504 174.900 0.054 0.000 1.044 268 G CA 0.130 45.280 45.100 0.083 0.000 0.778 268 G HN 0.591 nan 8.290 nan 0.000 0.474 269 M N 1.108 120.743 119.600 0.058 0.000 2.568 269 M HA 0.598 5.072 4.480 -0.011 0.000 0.226 269 M C 0.443 176.720 176.300 -0.038 0.000 1.148 269 M CA -0.033 55.248 55.300 -0.032 0.000 1.007 269 M CB -0.410 32.102 32.600 -0.146 0.000 1.651 269 M HN -0.031 nan 8.290 nan 0.000 0.488 270 E N 2.011 122.208 120.200 -0.005 0.000 2.888 270 E HA -0.100 4.244 4.350 -0.011 0.000 0.225 270 E C -0.415 176.158 176.600 -0.045 0.000 1.014 270 E CA 0.369 56.760 56.400 -0.015 0.000 0.875 270 E CB -1.082 28.616 29.700 -0.002 0.000 1.034 270 E HN 0.463 nan 8.360 nan 0.000 0.432 271 S N 1.343 117.003 115.700 -0.066 0.000 2.439 271 S HA 0.495 4.958 4.470 -0.011 0.000 0.282 271 S C 0.058 174.592 174.600 -0.110 0.000 1.170 271 S CA -0.405 57.742 58.200 -0.089 0.000 1.054 271 S CB 0.366 63.503 63.200 -0.105 0.000 0.956 271 S HN 0.477 nan 8.310 nan 0.000 0.490 272 A N 4.482 127.229 122.820 -0.122 0.000 2.563 272 A HA 0.421 4.734 4.320 -0.011 0.000 0.256 272 A C 0.797 178.254 177.584 -0.211 0.000 1.056 272 A CA 0.343 52.271 52.037 -0.182 0.000 0.775 272 A CB -0.473 18.436 19.000 -0.152 0.000 0.973 272 A HN 0.974 nan 8.150 nan 0.000 0.516 273 G N 2.379 111.011 108.800 -0.280 0.000 2.437 273 G HA2 0.499 4.452 3.960 -0.011 0.000 0.315 273 G HA3 0.499 4.452 3.960 -0.011 0.000 0.315 273 G C 0.712 175.409 174.900 -0.339 0.000 1.210 273 G CA -0.193 44.752 45.100 -0.257 0.000 0.943 273 G HN 0.747 nan 8.290 nan 0.000 0.471 274 I N 1.429 121.805 120.570 -0.323 0.000 4.753 274 I HA -0.424 3.740 4.170 -0.011 0.000 0.045 274 I C 2.524 178.558 176.117 -0.140 0.000 0.629 274 I CA 2.726 63.828 61.300 -0.329 0.000 0.624 274 I CB -1.661 35.898 38.000 -0.736 0.000 0.598 274 I HN 0.850 nan 8.210 nan 0.000 0.156 275 H N 2.004 120.938 119.070 -0.227 0.000 2.256 275 H HA -0.093 4.456 4.556 -0.011 0.000 0.299 275 H C 1.844 177.185 175.328 0.023 0.000 1.071 275 H CA 2.128 58.168 56.048 -0.013 0.000 1.280 275 H CB -0.886 28.941 29.762 0.109 0.000 1.370 275 H HN 0.599 nan 8.280 nan 0.000 0.490 276 E N 0.190 120.247 120.200 -0.238 0.000 2.208 276 E HA -0.049 4.295 4.350 -0.011 0.000 0.193 276 E C 2.302 178.886 176.600 -0.026 0.000 0.988 276 E CA 1.053 57.379 56.400 -0.123 0.000 0.828 276 E CB -0.195 29.366 29.700 -0.232 0.000 0.763 276 E HN 0.430 nan 8.360 nan 0.000 0.478 277 T N -0.156 114.346 114.554 -0.085 0.000 2.788 277 T HA -0.133 4.210 4.350 -0.011 0.000 0.268 277 T C 1.780 176.469 174.700 -0.018 0.000 1.044 277 T CA 1.734 63.800 62.100 -0.058 0.000 1.139 277 T CB -0.331 68.477 68.868 -0.101 0.000 0.867 277 T HN 0.219 nan 8.240 nan 0.000 0.454 278 T N 0.346 114.903 114.554 0.005 0.000 2.708 278 T HA -0.084 4.259 4.350 -0.011 0.000 0.266 278 T C 1.490 176.209 174.700 0.031 0.000 1.037 278 T CA 1.338 63.444 62.100 0.010 0.000 1.146 278 T CB -0.582 68.308 68.868 0.037 0.000 0.865 278 T HN 0.481 nan 8.240 nan 0.000 0.435 279 Y N 2.345 122.632 120.300 -0.023 0.000 2.165 279 Y HA -0.185 4.358 4.550 -0.011 0.000 0.286 279 Y C 2.022 177.903 175.900 -0.031 0.000 1.155 279 Y CA 1.516 59.619 58.100 0.005 0.000 1.164 279 Y CB -0.568 37.926 38.460 0.057 0.000 0.978 279 Y HN 0.302 nan 8.280 nan 0.000 0.513 280 N N -1.426 117.345 118.700 0.119 0.000 2.459 280 N HA -0.129 4.605 4.740 -0.011 0.000 0.181 280 N C 1.859 177.336 175.510 -0.056 0.000 1.046 280 N CA 0.727 53.793 53.050 0.026 0.000 0.904 280 N CB -0.097 38.404 38.487 0.024 0.000 0.964 280 N HN 0.177 nan 8.380 nan 0.000 0.444 281 S N 0.758 116.413 115.700 -0.075 0.000 2.356 281 S HA 0.109 4.573 4.470 -0.011 0.000 0.219 281 S C 1.783 176.278 174.600 -0.175 0.000 1.036 281 S CA 0.381 58.516 58.200 -0.108 0.000 0.965 281 S CB -0.062 63.087 63.200 -0.085 0.000 0.864 281 S HN 0.162 nan 8.310 nan 0.000 0.471 282 I N 1.110 121.537 120.570 -0.238 0.000 2.226 282 I HA -0.160 4.003 4.170 -0.011 0.000 0.245 282 I C 2.508 178.451 176.117 -0.290 0.000 1.100 282 I CA 1.275 62.384 61.300 -0.318 0.000 1.374 282 I CB -0.308 37.361 38.000 -0.552 0.000 1.057 282 I HN 0.365 nan 8.210 nan 0.000 0.413 283 M N 0.814 120.233 119.600 -0.303 0.000 2.374 283 M HA -0.136 4.338 4.480 -0.011 0.000 0.264 283 M C 1.929 178.108 176.300 -0.201 0.000 1.067 283 M CA 1.659 56.802 55.300 -0.262 0.000 1.103 283 M CB -0.465 31.945 32.600 -0.316 0.000 1.402 283 M HN -0.079 nan 8.290 nan 0.000 0.444 284 K N -0.997 119.277 120.400 -0.210 0.000 2.486 284 K HA 0.035 4.348 4.320 -0.011 0.000 0.194 284 K C -0.015 176.324 176.600 -0.434 0.000 1.033 284 K CA 0.004 56.154 56.287 -0.229 0.000 1.004 284 K CB 0.059 32.455 32.500 -0.174 0.000 0.798 284 K HN 0.363 nan 8.250 nan 0.000 0.495 285 C N 0.717 119.740 119.300 -0.463 0.000 2.478 285 C HA 0.225 4.678 4.460 -0.011 0.000 0.379 285 C C 0.619 175.447 174.990 -0.270 0.000 1.470 285 C CA -0.967 57.689 59.018 -0.604 0.000 2.066 285 C CB 0.855 28.389 27.740 -0.343 0.000 2.001 285 C HN 0.614 nan 8.230 nan 0.000 0.550 286 D N -0.731 119.601 120.400 -0.114 0.000 2.478 286 D HA 0.308 4.941 4.640 -0.011 0.000 0.269 286 D C 0.942 177.205 176.300 -0.062 0.000 1.232 286 D CA -0.426 53.544 54.000 -0.049 0.000 1.059 286 D CB 0.307 41.113 40.800 0.010 0.000 1.104 286 D HN 0.374 nan 8.370 nan 0.000 0.566 287 I N -1.483 119.064 120.570 -0.039 0.000 2.202 287 I HA -0.092 4.072 4.170 -0.011 0.000 0.242 287 I C 1.415 177.515 176.117 -0.028 0.000 1.091 287 I CA 1.209 62.493 61.300 -0.027 0.000 1.368 287 I CB -1.002 36.990 38.000 -0.014 0.000 1.058 287 I HN 0.285 nan 8.210 nan 0.000 0.410 288 D N 1.735 122.109 120.400 -0.044 0.000 2.144 288 D HA -0.112 4.521 4.640 -0.011 0.000 0.199 288 D C 2.262 178.520 176.300 -0.071 0.000 0.984 288 D CA 2.187 56.158 54.000 -0.048 0.000 0.834 288 D CB -0.237 40.527 40.800 -0.060 0.000 0.955 288 D HN 0.671 nan 8.370 nan 0.000 0.465 289 I N -1.817 118.670 120.570 -0.138 0.000 3.564 289 I HA 0.062 4.226 4.170 -0.011 0.000 0.294 289 I C 1.983 178.062 176.117 -0.064 0.000 1.289 289 I CA 0.246 61.437 61.300 -0.181 0.000 1.325 289 I CB -0.023 37.746 38.000 -0.385 0.000 1.039 289 I HN -0.235 nan 8.210 nan 0.000 0.474 290 R N 2.436 122.922 120.500 -0.023 0.000 2.090 290 R HA -0.079 4.255 4.340 -0.011 0.000 0.228 290 R C 2.239 178.638 176.300 0.164 0.000 1.110 290 R CA 1.661 57.782 56.100 0.035 0.000 0.973 290 R CB -0.214 30.131 30.300 0.075 0.000 0.869 290 R HN 0.550 nan 8.270 nan 0.000 0.440 291 K N 0.815 121.300 120.400 0.142 0.000 2.089 291 K HA -0.185 4.129 4.320 -0.011 0.000 0.210 291 K C 1.249 177.933 176.600 0.140 0.000 1.048 291 K CA 2.090 58.466 56.287 0.149 0.000 0.926 291 K CB -0.275 32.275 32.500 0.084 0.000 0.714 291 K HN 0.138 nan 8.250 nan 0.000 0.448 292 D N 0.889 121.350 120.400 0.102 0.000 2.123 292 D HA -0.090 4.543 4.640 -0.011 0.000 0.200 292 D C 2.067 178.417 176.300 0.084 0.000 0.976 292 D CA 0.924 54.987 54.000 0.105 0.000 0.831 292 D CB -0.156 40.730 40.800 0.144 0.000 0.974 292 D HN 0.077 nan 8.370 nan 0.000 0.469 293 L N 0.443 121.690 121.223 0.041 0.000 1.994 293 L HA -0.185 4.148 4.340 -0.011 0.000 0.208 293 L C 2.448 179.281 176.870 -0.061 0.000 1.071 293 L CA 1.420 56.234 54.840 -0.042 0.000 0.745 293 L CB -1.226 40.746 42.059 -0.145 0.000 0.892 293 L HN 0.025 nan 8.230 nan 0.000 0.431 294 Y N -0.369 119.940 120.300 0.015 0.000 2.151 294 Y HA -0.278 4.265 4.550 -0.011 0.000 0.284 294 Y C 2.484 178.403 175.900 0.031 0.000 1.166 294 Y CA 1.451 59.564 58.100 0.023 0.000 1.163 294 Y CB -0.915 37.555 38.460 0.017 0.000 0.974 294 Y HN 0.183 nan 8.280 nan 0.000 0.511 295 A N -0.450 122.485 122.820 0.192 0.000 2.015 295 A HA -0.107 4.207 4.320 -0.011 0.000 0.219 295 A C 0.915 178.551 177.584 0.087 0.000 1.163 295 A CA 1.306 53.415 52.037 0.121 0.000 0.646 295 A CB -0.332 18.725 19.000 0.095 0.000 0.806 295 A HN 0.387 nan 8.150 nan 0.000 0.448 296 N N 0.661 119.406 118.700 0.075 0.000 2.918 296 N HA 0.126 4.859 4.740 -0.011 0.000 0.270 296 N C -1.333 174.198 175.510 0.035 0.000 1.536 296 N CA -0.095 52.986 53.050 0.052 0.000 0.877 296 N CB 0.328 38.845 38.487 0.050 0.000 1.190 296 N HN 0.561 nan 8.380 nan 0.000 0.492 297 N N 0.751 119.476 118.700 0.041 0.000 2.424 297 N HA 0.355 5.088 4.740 -0.011 0.000 0.271 297 N C -0.948 174.583 175.510 0.035 0.000 0.985 297 N CA -0.459 52.608 53.050 0.028 0.000 0.921 297 N CB 1.193 39.706 38.487 0.044 0.000 1.149 297 N HN -0.139 nan 8.380 nan 0.000 0.492 298 V N 3.438 123.367 119.914 0.026 0.000 2.881 298 V HA 0.540 4.653 4.120 -0.011 0.000 0.316 298 V C -0.016 176.094 176.094 0.026 0.000 1.070 298 V CA -0.726 61.590 62.300 0.027 0.000 0.976 298 V CB 1.927 33.764 31.823 0.023 0.000 1.038 298 V HN 0.685 nan 8.190 nan 0.000 0.446 299 M N 2.844 122.460 119.600 0.027 0.000 2.395 299 M HA 0.634 5.107 4.480 -0.011 0.000 0.307 299 M C -0.643 175.665 176.300 0.014 0.000 1.091 299 M CA -0.295 55.018 55.300 0.022 0.000 0.919 299 M CB 2.353 34.971 32.600 0.030 0.000 1.662 299 M HN 0.825 nan 8.290 nan 0.000 0.440 300 S N 0.975 116.681 115.700 0.009 0.000 2.627 300 S HA 1.038 5.502 4.470 -0.011 0.000 0.283 300 S C -0.324 174.267 174.600 -0.014 0.000 1.127 300 S CA -0.362 57.840 58.200 0.003 0.000 0.863 300 S CB 2.308 65.519 63.200 0.020 0.000 1.121 300 S HN 1.313 nan 8.310 nan 0.000 0.479 301 G N -0.338 108.442 108.800 -0.035 0.000 2.539 301 G HA2 0.362 4.316 3.960 -0.011 0.000 0.686 301 G HA3 0.362 4.316 3.960 -0.011 0.000 0.686 301 G C 0.534 175.362 174.900 -0.121 0.000 1.258 301 G CA -0.167 44.898 45.100 -0.058 0.000 0.846 301 G HN 1.604 nan 8.290 nan 0.000 0.647 302 G N -1.169 107.548 108.800 -0.138 0.000 2.498 302 G HA2 0.204 4.157 3.960 -0.011 0.000 0.219 302 G HA3 0.204 4.157 3.960 -0.011 0.000 0.219 302 G C 1.171 175.886 174.900 -0.308 0.000 1.119 302 G CA 2.067 47.047 45.100 -0.200 0.000 0.766 302 G HN 1.286 nan 8.290 nan 0.000 0.552 303 T N -0.127 114.272 114.554 -0.259 0.000 3.228 303 T HA 0.157 4.500 4.350 -0.011 0.000 0.278 303 T C 2.101 176.682 174.700 -0.198 0.000 1.014 303 T CA 0.566 62.452 62.100 -0.357 0.000 0.904 303 T CB 0.314 69.115 68.868 -0.112 0.000 1.110 303 T HN 0.413 nan 8.240 nan 0.000 0.541 304 T N -0.994 113.463 114.554 -0.162 0.000 3.065 304 T HA 0.201 4.544 4.350 -0.011 0.000 0.252 304 T C 1.905 176.530 174.700 -0.125 0.000 1.099 304 T CA 0.080 62.133 62.100 -0.079 0.000 1.063 304 T CB -0.269 68.579 68.868 -0.034 0.000 0.948 304 T HN 0.243 nan 8.240 nan 0.000 0.506 305 M N 0.316 119.752 119.600 -0.273 0.000 2.460 305 M HA 0.121 4.594 4.480 -0.011 0.000 0.263 305 M C -0.251 175.964 176.300 -0.143 0.000 1.071 305 M CA 0.485 55.653 55.300 -0.220 0.000 1.096 305 M CB -0.453 32.003 32.600 -0.240 0.000 1.408 305 M HN 0.237 nan 8.290 nan 0.000 0.463 306 Y N 1.255 121.576 120.300 0.036 0.000 2.712 306 Y HA 0.034 4.577 4.550 -0.011 0.000 0.333 306 Y C -1.939 173.985 175.900 0.040 0.000 1.225 306 Y CA -2.325 55.813 58.100 0.062 0.000 1.499 306 Y CB -0.984 37.533 38.460 0.094 0.000 1.288 306 Y HN 0.001 nan 8.280 nan 0.000 0.575 307 P HA 0.222 nan 4.420 nan 0.000 0.269 307 P C 0.661 177.888 177.300 -0.122 0.000 1.252 307 P CA 1.017 64.091 63.100 -0.044 0.000 0.780 307 P CB 0.538 32.114 31.700 -0.207 0.000 0.829 308 G N 3.384 112.136 108.800 -0.080 0.000 2.551 308 G HA2 -0.215 3.738 3.960 -0.011 0.000 0.186 308 G HA3 -0.215 3.738 3.960 -0.011 0.000 0.186 308 G C 0.850 175.737 174.900 -0.022 0.000 1.002 308 G CA -0.012 45.038 45.100 -0.083 0.000 0.723 308 G HN 0.522 nan 8.290 nan 0.000 0.481 309 I N 1.486 122.088 120.570 0.053 0.000 2.567 309 I HA 0.130 4.293 4.170 -0.011 0.000 0.257 309 I C 2.647 178.824 176.117 0.099 0.000 1.184 309 I CA 1.900 63.273 61.300 0.121 0.000 1.451 309 I CB 0.029 38.153 38.000 0.206 0.000 1.089 309 I HN 0.348 nan 8.210 nan 0.000 0.441 310 A N 0.481 123.329 122.820 0.048 0.000 1.874 310 A HA -0.157 4.156 4.320 -0.011 0.000 0.214 310 A C 1.902 179.500 177.584 0.023 0.000 1.189 310 A CA 1.582 53.645 52.037 0.042 0.000 0.615 310 A CB -0.502 18.510 19.000 0.021 0.000 0.830 310 A HN 0.453 nan 8.150 nan 0.000 0.443 311 D N -0.311 120.083 120.400 -0.011 0.000 2.144 311 D HA -0.149 4.484 4.640 -0.011 0.000 0.200 311 D C 2.023 178.291 176.300 -0.053 0.000 0.978 311 D CA 1.441 55.422 54.000 -0.031 0.000 0.833 311 D CB -0.370 40.399 40.800 -0.052 0.000 0.961 311 D HN 0.335 nan 8.370 nan 0.000 0.470 312 R N 0.408 120.855 120.500 -0.089 0.000 2.073 312 R HA -0.043 4.290 4.340 -0.011 0.000 0.234 312 R C 2.197 178.435 176.300 -0.105 0.000 1.134 312 R CA 1.011 56.991 56.100 -0.201 0.000 0.952 312 R CB -0.482 29.585 30.300 -0.389 0.000 0.850 312 R HN 0.017 nan 8.270 nan 0.000 0.433 313 M N 0.322 119.966 119.600 0.073 0.000 2.159 313 M HA -0.146 4.327 4.480 -0.011 0.000 0.263 313 M C 2.077 178.440 176.300 0.104 0.000 1.063 313 M CA 1.629 57.038 55.300 0.182 0.000 1.110 313 M CB -0.781 31.943 32.600 0.207 0.000 1.374 313 M HN 0.214 nan 8.290 nan 0.000 0.411 314 Q N 1.415 121.249 119.800 0.057 0.000 2.061 314 Q HA -0.210 4.124 4.340 -0.011 0.000 0.204 314 Q C 1.833 177.850 176.000 0.028 0.000 0.984 314 Q CA 2.616 58.444 55.803 0.043 0.000 0.846 314 Q CB -0.295 28.455 28.738 0.021 0.000 0.902 314 Q HN 0.658 nan 8.270 nan 0.000 0.421 315 K N -0.946 119.451 120.400 -0.005 0.000 2.031 315 K HA -0.110 4.204 4.320 -0.011 0.000 0.205 315 K C 2.034 178.628 176.600 -0.010 0.000 1.049 315 K CA 1.438 57.714 56.287 -0.019 0.000 0.939 315 K CB -0.387 32.083 32.500 -0.049 0.000 0.717 315 K HN 0.007 nan 8.250 nan 0.000 0.438 316 E N 1.256 121.441 120.200 -0.025 0.000 2.153 316 E HA -0.129 4.214 4.350 -0.011 0.000 0.194 316 E C 1.929 178.566 176.600 0.063 0.000 0.988 316 E CA 1.586 57.958 56.400 -0.048 0.000 0.811 316 E CB -0.166 29.468 29.700 -0.110 0.000 0.746 316 E HN 0.660 nan 8.360 nan 0.000 0.466 317 I N -3.414 117.234 120.570 0.130 0.000 2.703 317 I HA 0.001 4.165 4.170 -0.011 0.000 0.259 317 I C 1.772 177.979 176.117 0.150 0.000 1.151 317 I CA 0.890 62.305 61.300 0.191 0.000 1.470 317 I CB -0.365 37.789 38.000 0.257 0.000 1.112 317 I HN -0.163 nan 8.210 nan 0.000 0.437 318 T N 1.744 116.352 114.554 0.091 0.000 2.821 318 T HA 0.025 4.369 4.350 -0.011 0.000 0.267 318 T C 2.142 176.860 174.700 0.030 0.000 1.046 318 T CA 1.544 63.675 62.100 0.053 0.000 1.139 318 T CB -0.249 68.637 68.868 0.030 0.000 0.871 318 T HN 0.549 nan 8.240 nan 0.000 0.454 319 A N 0.953 123.786 122.820 0.022 0.000 2.019 319 A HA 0.076 4.390 4.320 -0.011 0.000 0.219 319 A C 2.186 179.765 177.584 -0.008 0.000 1.164 319 A CA 1.029 53.069 52.037 0.005 0.000 0.644 319 A CB -0.629 18.370 19.000 -0.002 0.000 0.805 319 A HN 0.491 nan 8.150 nan 0.000 0.449 320 L N -1.180 120.041 121.223 -0.004 0.000 2.249 320 L HA 0.157 4.491 4.340 -0.011 0.000 0.207 320 L C 1.550 178.418 176.870 -0.004 0.000 1.090 320 L CA 0.232 55.002 54.840 -0.116 0.000 0.802 320 L CB -0.396 41.536 42.059 -0.212 0.000 0.947 320 L HN 0.367 nan 8.230 nan 0.000 0.453 321 A N 1.049 123.950 122.820 0.134 0.000 2.340 321 A HA 0.448 4.761 4.320 -0.011 0.000 0.268 321 A C -2.151 175.446 177.584 0.023 0.000 1.100 321 A CA -1.150 50.976 52.037 0.148 0.000 0.803 321 A CB -0.374 18.598 19.000 -0.047 0.000 1.043 321 A HN -0.039 nan 8.150 nan 0.000 0.488 322 P HA 0.061 nan 4.420 nan 0.000 0.271 322 P C 0.581 177.839 177.300 -0.070 0.000 1.218 322 P CA -0.089 62.993 63.100 -0.031 0.000 0.780 322 P CB 1.158 32.845 31.700 -0.022 0.000 0.901 323 S N 1.285 116.961 115.700 -0.039 0.000 2.559 323 S HA -0.104 4.359 4.470 -0.011 0.000 0.250 323 S C 1.251 175.825 174.600 -0.044 0.000 0.977 323 S CA 1.731 59.910 58.200 -0.037 0.000 0.958 323 S CB -0.892 62.296 63.200 -0.020 0.000 0.751 323 S HN 0.720 nan 8.310 nan 0.000 0.534 324 T N -2.179 112.339 114.554 -0.061 0.000 2.959 324 T HA 0.385 4.729 4.350 -0.011 0.000 0.254 324 T C 0.514 175.169 174.700 -0.076 0.000 1.003 324 T CA -0.388 61.681 62.100 -0.053 0.000 0.950 324 T CB -0.009 68.837 68.868 -0.037 0.000 1.090 324 T HN 0.120 nan 8.240 nan 0.000 0.503 325 M N 2.871 122.384 119.600 -0.146 0.000 2.227 325 M HA 0.349 4.822 4.480 -0.011 0.000 0.349 325 M C 0.241 176.467 176.300 -0.123 0.000 1.443 325 M CA -0.251 54.926 55.300 -0.204 0.000 1.110 325 M CB 0.368 32.631 32.600 -0.562 0.000 1.773 325 M HN 0.009 nan 8.290 nan 0.000 0.463 326 K N 5.206 125.585 120.400 -0.034 0.000 2.338 326 K HA 0.389 4.703 4.320 -0.011 0.000 0.290 326 K C -0.651 175.987 176.600 0.063 0.000 1.069 326 K CA -0.029 56.265 56.287 0.012 0.000 0.941 326 K CB 0.001 32.518 32.500 0.028 0.000 1.023 326 K HN 0.653 nan 8.250 nan 0.000 0.477 327 I N 3.180 123.788 120.570 0.062 0.000 2.577 327 I HA 0.375 4.538 4.170 -0.011 0.000 0.305 327 I C 0.224 176.390 176.117 0.082 0.000 0.986 327 I CA -0.650 60.721 61.300 0.118 0.000 1.189 327 I CB 1.489 39.570 38.000 0.136 0.000 1.355 327 I HN 0.312 nan 8.210 nan 0.000 0.476 328 K N 5.779 126.230 120.400 0.085 0.000 2.587 328 K HA 0.302 4.616 4.320 -0.011 0.000 0.256 328 K C -1.359 175.279 176.600 0.062 0.000 0.974 328 K CA -0.641 55.684 56.287 0.063 0.000 0.855 328 K CB 1.529 34.057 32.500 0.045 0.000 1.292 328 K HN 0.384 nan 8.250 nan 0.000 0.444 329 I N 4.857 125.464 120.570 0.060 0.000 2.752 329 I HA 0.038 4.201 4.170 -0.011 0.000 0.287 329 I C 0.684 176.826 176.117 0.042 0.000 1.188 329 I CA 0.171 61.505 61.300 0.057 0.000 1.427 329 I CB 0.154 38.190 38.000 0.060 0.000 1.365 329 I HN 0.540 nan 8.210 nan 0.000 0.585 330 I N 5.325 125.918 120.570 0.037 0.000 2.557 330 I HA 0.290 4.453 4.170 -0.011 0.000 0.277 330 I C 0.225 176.357 176.117 0.025 0.000 1.106 330 I CA -0.258 61.059 61.300 0.027 0.000 1.180 330 I CB 0.821 38.835 38.000 0.025 0.000 1.392 330 I HN 0.600 nan 8.210 nan 0.000 0.506 331 A N 6.771 129.604 122.820 0.023 0.000 2.444 331 A HA 0.668 4.981 4.320 -0.011 0.000 0.332 331 A C -2.371 175.220 177.584 0.012 0.000 1.430 331 A CA -1.337 50.712 52.037 0.019 0.000 0.975 331 A CB -0.397 18.616 19.000 0.022 0.000 1.147 331 A HN 0.294 nan 8.150 nan 0.000 0.524 332 P HA 0.126 nan 4.420 nan 0.000 0.269 332 P C -1.608 175.696 177.300 0.007 0.000 1.215 332 P CA -1.024 62.083 63.100 0.012 0.000 0.780 332 P CB 0.571 32.283 31.700 0.019 0.000 0.898 333 P HA -0.155 nan 4.420 nan 0.000 0.217 333 P C 0.585 177.891 177.300 0.010 0.000 1.150 333 P CA 1.587 64.692 63.100 0.009 0.000 0.832 333 P CB 0.073 31.782 31.700 0.016 0.000 0.787 334 E N 0.570 120.789 120.200 0.032 0.000 2.476 334 E HA -0.076 4.268 4.350 -0.011 0.000 0.191 334 E C 1.375 177.992 176.600 0.028 0.000 1.064 334 E CA 0.007 56.439 56.400 0.054 0.000 0.866 334 E CB -1.290 28.483 29.700 0.122 0.000 0.952 334 E HN 0.398 nan 8.360 nan 0.000 0.492 335 R N 2.182 122.681 120.500 -0.002 0.000 2.500 335 R HA -0.025 4.308 4.340 -0.011 0.000 0.212 335 R C 0.885 177.150 176.300 -0.058 0.000 1.330 335 R CA 0.699 56.793 56.100 -0.010 0.000 1.262 335 R CB -0.547 29.746 30.300 -0.011 0.000 0.998 335 R HN 0.313 nan 8.270 nan 0.000 0.484 336 K N -1.613 118.707 120.400 -0.133 0.000 2.355 336 K HA 0.049 4.362 4.320 -0.011 0.000 0.198 336 K C 0.073 176.582 176.600 -0.152 0.000 1.039 336 K CA -0.191 55.970 56.287 -0.209 0.000 1.075 336 K CB 0.348 32.628 32.500 -0.366 0.000 0.870 336 K HN 0.133 nan 8.250 nan 0.000 0.540 337 Y N 1.483 121.805 120.300 0.037 0.000 2.527 337 Y HA 0.164 4.707 4.550 -0.011 0.000 0.247 337 Y C 2.038 178.027 175.900 0.149 0.000 1.138 337 Y CA -0.603 57.545 58.100 0.081 0.000 1.228 337 Y CB 0.863 39.364 38.460 0.070 0.000 1.252 337 Y HN 0.200 nan 8.280 nan 0.000 0.531 338 S N -1.133 114.711 115.700 0.240 0.000 2.399 338 S HA -0.155 4.308 4.470 -0.011 0.000 0.231 338 S C 1.937 176.643 174.600 0.178 0.000 1.022 338 S CA 1.402 59.712 58.200 0.185 0.000 0.983 338 S CB -1.075 62.190 63.200 0.108 0.000 0.803 338 S HN 0.127 nan 8.310 nan 0.000 0.480 339 V N 0.116 120.135 119.914 0.175 0.000 2.380 339 V HA -0.195 3.918 4.120 -0.011 0.000 0.251 339 V C 2.136 178.338 176.094 0.179 0.000 1.063 339 V CA 2.115 64.506 62.300 0.152 0.000 1.055 339 V CB -1.147 30.757 31.823 0.135 0.000 0.657 339 V HN 0.796 nan 8.190 nan 0.000 0.455 340 W N 0.258 121.600 121.300 0.070 0.000 2.494 340 W HA 0.049 4.703 4.660 -0.010 0.000 0.286 340 W C 2.142 178.680 176.519 0.032 0.000 1.218 340 W CA 0.895 58.264 57.345 0.040 0.000 1.313 340 W CB -0.092 29.374 29.460 0.010 0.000 1.105 340 W HN 0.164 nan 8.180 nan 0.000 0.561 341 I N 0.937 121.616 120.570 0.182 0.000 2.226 341 I HA -0.222 3.941 4.170 -0.011 0.000 0.245 341 I C 2.658 178.722 176.117 -0.089 0.000 1.100 341 I CA 1.595 62.912 61.300 0.028 0.000 1.374 341 I CB -1.336 36.775 38.000 0.186 0.000 1.057 341 I HN 0.178 nan 8.210 nan 0.000 0.413 342 G N 0.777 109.585 108.800 0.012 0.000 2.469 342 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.219 342 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.219 342 G C 1.704 176.581 174.900 -0.038 0.000 1.150 342 G CA 1.012 46.174 45.100 0.104 0.000 0.763 342 G HN 0.509 nan 8.290 nan 0.000 0.561 343 G N 0.135 108.814 108.800 -0.202 0.000 2.421 343 G HA2 -0.182 3.771 3.960 -0.011 0.000 0.216 343 G HA3 -0.182 3.771 3.960 -0.011 0.000 0.216 343 G C 2.089 176.719 174.900 -0.450 0.000 1.171 343 G CA 1.533 46.438 45.100 -0.325 0.000 0.775 343 G HN 0.481 nan 8.290 nan 0.000 0.543 344 S N 0.149 115.467 115.700 -0.637 0.000 2.359 344 S HA -0.073 4.391 4.470 -0.011 0.000 0.224 344 S C 2.425 176.828 174.600 -0.327 0.000 1.035 344 S CA 1.192 59.039 58.200 -0.587 0.000 1.018 344 S CB -0.285 62.399 63.200 -0.860 0.000 0.876 344 S HN 0.371 nan 8.310 nan 0.000 0.448 345 I N 0.827 121.248 120.570 -0.248 0.000 2.252 345 I HA -0.141 4.023 4.170 -0.011 0.000 0.245 345 I C 2.286 178.284 176.117 -0.197 0.000 1.102 345 I CA 0.797 62.008 61.300 -0.149 0.000 1.385 345 I CB -0.347 37.608 38.000 -0.076 0.000 1.064 345 I HN 0.302 nan 8.210 nan 0.000 0.414 346 L N 0.969 122.025 121.223 -0.279 0.000 2.131 346 L HA -0.146 4.187 4.340 -0.011 0.000 0.210 346 L C 2.450 178.602 176.870 -1.197 0.000 1.092 346 L CA 1.985 56.425 54.840 -0.667 0.000 0.759 346 L CB -0.626 40.966 42.059 -0.778 0.000 0.903 346 L HN 0.195 nan 8.230 nan 0.000 0.435 347 A N -1.778 120.543 122.820 -0.832 0.000 1.843 347 A HA -0.027 4.286 4.320 -0.011 0.000 0.213 347 A C 1.761 179.178 177.584 -0.277 0.000 1.202 347 A CA 1.149 52.803 52.037 -0.638 0.000 0.607 347 A CB -0.796 18.091 19.000 -0.189 0.000 0.847 347 A HN 0.377 nan 8.150 nan 0.000 0.445 348 S N 0.010 115.615 115.700 -0.158 0.000 3.870 348 S HA 0.381 4.844 4.470 -0.011 0.000 0.198 348 S C -0.595 173.960 174.600 -0.074 0.000 1.336 348 S CA 0.124 58.291 58.200 -0.055 0.000 1.049 348 S CB -0.904 62.282 63.200 -0.023 0.000 1.412 348 S HN 0.365 nan 8.310 nan 0.000 0.448 349 L N 1.008 122.174 121.223 -0.094 0.000 2.504 349 L HA 0.376 4.709 4.340 -0.011 0.000 0.265 349 L C 0.945 177.809 176.870 -0.010 0.000 0.975 349 L CA 0.074 54.871 54.840 -0.073 0.000 0.864 349 L CB 0.754 42.729 42.059 -0.141 0.000 1.212 349 L HN 0.233 nan 8.230 nan 0.000 0.416 350 S N 1.161 116.868 115.700 0.012 0.000 2.642 350 S HA -0.370 4.093 4.470 -0.011 0.000 0.330 350 S C 1.486 176.108 174.600 0.037 0.000 1.309 350 S CA 2.654 60.871 58.200 0.028 0.000 1.141 350 S CB -0.983 62.226 63.200 0.016 0.000 1.210 350 S HN 0.846 nan 8.310 nan 0.000 0.440 351 T N 0.693 115.265 114.554 0.031 0.000 2.962 351 T HA 0.053 4.396 4.350 -0.011 0.000 0.270 351 T C 1.252 175.964 174.700 0.020 0.000 1.088 351 T CA 0.902 63.017 62.100 0.024 0.000 1.127 351 T CB -0.353 68.528 68.868 0.022 0.000 0.883 351 T HN 0.391 nan 8.240 nan 0.000 0.493 352 F N 2.127 121.959 119.950 -0.196 0.000 2.502 352 F HA 0.036 4.557 4.527 -0.011 0.000 0.298 352 F C 2.357 177.908 175.800 -0.416 0.000 1.111 352 F CA 0.358 58.130 58.000 -0.380 0.000 1.445 352 F CB -0.307 38.370 39.000 -0.538 0.000 1.081 352 F HN 0.025 nan 8.300 nan 0.000 0.558 353 Q N 0.440 120.171 119.800 -0.114 0.000 2.197 353 Q HA -0.249 4.084 4.340 -0.011 0.000 0.207 353 Q C 1.815 177.806 176.000 -0.015 0.000 0.984 353 Q CA 1.925 57.762 55.803 0.057 0.000 0.869 353 Q CB -0.423 28.408 28.738 0.155 0.000 0.906 353 Q HN 0.367 nan 8.270 nan 0.000 0.426 354 Q N -0.977 118.752 119.800 -0.119 0.000 2.224 354 Q HA -0.032 4.301 4.340 -0.011 0.000 0.203 354 Q C 1.687 177.587 176.000 -0.166 0.000 0.970 354 Q CA 1.118 56.862 55.803 -0.097 0.000 0.865 354 Q CB -0.168 28.522 28.738 -0.081 0.000 0.922 354 Q HN 0.484 nan 8.270 nan 0.000 0.445 355 M N -1.515 117.822 119.600 -0.438 0.000 2.476 355 M HA 0.035 4.508 4.480 -0.011 0.000 0.262 355 M C 0.254 176.307 176.300 -0.412 0.000 1.111 355 M CA -0.117 54.866 55.300 -0.529 0.000 1.127 355 M CB -0.697 31.328 32.600 -0.959 0.000 1.376 355 M HN 0.129 nan 8.290 nan 0.000 0.465 356 W N 2.586 123.584 121.300 -0.503 0.000 2.477 356 W HA -0.054 4.599 4.660 -0.011 0.000 0.339 356 W C 0.275 176.796 176.519 0.004 0.000 1.195 356 W CA -0.545 56.690 57.345 -0.184 0.000 1.324 356 W CB 0.191 29.574 29.460 -0.127 0.000 1.170 356 W HN 0.003 nan 8.180 nan 0.000 0.570 357 I N 3.345 124.167 120.570 0.420 0.000 2.304 357 I HA 0.192 4.355 4.170 -0.011 0.000 0.291 357 I C 0.578 176.910 176.117 0.358 0.000 1.018 357 I CA -0.673 60.824 61.300 0.330 0.000 1.260 357 I CB -0.311 37.906 38.000 0.361 0.000 1.390 357 I HN 0.313 nan 8.210 nan 0.000 0.475 358 T N 2.126 116.810 114.554 0.217 0.000 2.943 358 T HA 0.347 4.690 4.350 -0.011 0.000 0.284 358 T C 1.240 175.976 174.700 0.061 0.000 1.015 358 T CA -0.688 61.512 62.100 0.167 0.000 1.042 358 T CB 1.881 70.794 68.868 0.075 0.000 1.055 358 T HN 0.619 nan 8.240 nan 0.000 0.500 359 K N 1.000 121.465 120.400 0.108 0.000 2.128 359 K HA -0.375 3.938 4.320 -0.011 0.000 0.220 359 K C 2.084 178.648 176.600 -0.060 0.000 1.049 359 K CA 2.480 58.767 56.287 0.001 0.000 0.948 359 K CB -0.880 31.655 32.500 0.058 0.000 0.742 359 K HN 0.720 nan 8.250 nan 0.000 0.465 360 Q N 0.444 120.228 119.800 -0.028 0.000 2.033 360 Q HA -0.088 4.245 4.340 -0.011 0.000 0.196 360 Q C 2.150 178.118 176.000 -0.052 0.000 0.970 360 Q CA 1.335 57.117 55.803 -0.034 0.000 0.828 360 Q CB 0.030 28.757 28.738 -0.018 0.000 0.895 360 Q HN 0.571 nan 8.270 nan 0.000 0.440 361 E N -0.320 119.860 120.200 -0.033 0.000 2.130 361 E HA -0.251 4.092 4.350 -0.011 0.000 0.196 361 E C 1.739 178.299 176.600 -0.066 0.000 0.998 361 E CA 1.327 57.708 56.400 -0.032 0.000 0.806 361 E CB -0.236 29.472 29.700 0.013 0.000 0.738 361 E HN 0.387 nan 8.360 nan 0.000 0.459 362 Y N 2.081 122.215 120.300 -0.276 0.000 2.200 362 Y HA -0.203 4.341 4.550 -0.011 0.000 0.290 362 Y C 1.712 177.457 175.900 -0.259 0.000 1.137 362 Y CA 1.677 59.543 58.100 -0.390 0.000 1.163 362 Y CB 0.011 37.916 38.460 -0.925 0.000 0.988 362 Y HN -0.044 nan 8.280 nan 0.000 0.518 363 D N -0.094 120.152 120.400 -0.256 0.000 2.149 363 D HA -0.139 4.495 4.640 -0.011 0.000 0.201 363 D C 1.951 178.116 176.300 -0.225 0.000 0.972 363 D CA 1.447 55.294 54.000 -0.254 0.000 0.835 363 D CB -0.209 40.521 40.800 -0.118 0.000 0.966 363 D HN 0.554 nan 8.370 nan 0.000 0.476 364 E N 0.493 120.593 120.200 -0.165 0.000 2.051 364 E HA -0.087 4.257 4.350 -0.011 0.000 0.192 364 E C 1.657 178.166 176.600 -0.151 0.000 0.991 364 E CA 1.265 57.588 56.400 -0.128 0.000 0.799 364 E CB 0.070 29.719 29.700 -0.086 0.000 0.748 364 E HN 0.194 nan 8.360 nan 0.000 0.449 365 A N 0.132 122.843 122.820 -0.182 0.000 2.324 365 A HA 0.458 4.772 4.320 -0.011 0.000 0.220 365 A C 0.862 178.325 177.584 -0.202 0.000 1.209 365 A CA 0.576 52.522 52.037 -0.152 0.000 0.918 365 A CB 0.494 19.442 19.000 -0.087 0.000 0.959 365 A HN 0.284 nan 8.150 nan 0.000 0.507 366 G N -0.424 108.140 108.800 -0.393 0.000 2.829 366 G HA2 -0.126 3.827 3.960 -0.011 0.000 0.628 366 G HA3 -0.126 3.827 3.960 -0.011 0.000 0.628 366 G C -1.431 173.370 174.900 -0.166 0.000 1.412 366 G CA -0.302 44.544 45.100 -0.424 0.000 0.864 366 G HN 0.046 nan 8.290 nan 0.000 0.544 367 P HA -0.100 nan 4.420 nan 0.000 0.217 367 P C 2.029 179.444 177.300 0.192 0.000 1.151 367 P CA 2.190 65.453 63.100 0.271 0.000 0.849 367 P CB -0.050 31.761 31.700 0.186 0.000 0.787 368 S N -1.009 114.756 115.700 0.108 0.000 2.500 368 S HA -0.121 4.342 4.470 -0.011 0.000 0.239 368 S C 1.793 176.463 174.600 0.117 0.000 0.989 368 S CA 0.460 58.726 58.200 0.111 0.000 0.951 368 S CB -1.135 62.100 63.200 0.058 0.000 0.759 368 S HN 0.195 nan 8.310 nan 0.000 0.523 369 I N 1.670 122.307 120.570 0.112 0.000 2.194 369 I HA -0.203 3.961 4.170 -0.011 0.000 0.246 369 I C 1.774 177.967 176.117 0.127 0.000 1.093 369 I CA 1.286 62.645 61.300 0.099 0.000 1.355 369 I CB -0.122 37.934 38.000 0.094 0.000 1.046 369 I HN 0.113 nan 8.210 nan 0.000 0.413 370 V N 0.735 120.747 119.914 0.163 0.000 2.688 370 V HA -0.295 3.818 4.120 -0.011 0.000 0.256 370 V C 2.375 178.545 176.094 0.127 0.000 1.084 370 V CA 2.073 64.446 62.300 0.122 0.000 1.103 370 V CB -1.293 30.602 31.823 0.121 0.000 0.688 370 V HN 0.593 nan 8.190 nan 0.000 0.480 371 H N 0.691 119.792 119.070 0.051 0.000 2.399 371 H HA 0.030 4.580 4.556 -0.011 0.000 0.300 371 H C 2.356 177.733 175.328 0.083 0.000 1.048 371 H CA 1.738 57.823 56.048 0.062 0.000 1.370 371 H CB -0.020 29.787 29.762 0.074 0.000 1.428 371 H HN 0.292 nan 8.280 nan 0.000 0.534 372 R N 0.654 121.209 120.500 0.092 0.000 2.148 372 R HA -0.043 4.290 4.340 -0.011 0.000 0.223 372 R C 1.995 178.320 176.300 0.041 0.000 1.088 372 R CA 0.952 57.047 56.100 -0.008 0.000 0.985 372 R CB 0.062 30.332 30.300 -0.049 0.000 0.880 372 R HN 0.150 nan 8.270 nan 0.000 0.451 373 K N -0.528 119.916 120.400 0.073 0.000 2.365 373 K HA -0.085 4.228 4.320 -0.011 0.000 0.199 373 K C 1.725 178.389 176.600 0.107 0.000 1.045 373 K CA 0.716 57.046 56.287 0.073 0.000 0.962 373 K CB -0.030 32.519 32.500 0.082 0.000 0.759 373 K HN 0.203 nan 8.250 nan 0.000 0.469 374 C N 0.171 119.558 119.300 0.145 0.000 2.590 374 C HA 0.247 4.701 4.460 -0.011 0.000 0.272 374 C C 0.348 175.525 174.990 0.311 0.000 1.338 374 C CA -0.399 58.728 59.018 0.182 0.000 1.746 374 C CB -0.429 27.383 27.740 0.120 0.000 2.020 374 C HN 0.355 nan 8.230 nan 0.000 0.531 375 F N 0.000 120.019 119.950 0.115 0.000 2.286 375 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 375 F CA 0.000 58.050 58.000 0.083 0.000 1.383 375 F CB 0.000 39.109 39.000 0.182 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574