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 3kxp_1_I DATA FIRST_RESID 11 DATA SEQUENCE HFISRRVDIG RITLNVREKG SGPLXLFFHG ITSNSAVFEP LXIRLSDRFT DATA SEQUENCE TIAVDQRGHG LSDKPETGYE ANDYADDIAG LIRTLARGHA ILVGHSLGAR DATA SEQUENCE NSVTAAAKYP DLVRSVVAID FTPYIETEAL DALEARVNAG SQLFEDIKAV DATA SEQUENCE EAYLAGRYPN IPADAIRIRA ESGYQPVDGG LRPLASSAAX AQTARGLRSD DATA SEQUENCE LVPAYRDVTK PVLIVRGESS KLVSAAALAK TSRLRPDLPV VVVPGADHYV DATA SEQUENCE NEVSPEITLK AITNFIDA 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 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.299 175.328 -0.048 0.000 0.993 11 H CA 0.000 56.051 56.048 0.006 0.000 1.023 11 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 12 F N 3.246 123.271 119.950 0.126 0.000 2.371 12 F HA 0.343 4.870 4.527 -0.000 0.000 0.329 12 F C 0.586 176.412 175.800 0.044 0.000 1.107 12 F CA -0.779 57.258 58.000 0.062 0.000 1.137 12 F CB 0.859 39.878 39.000 0.032 0.000 1.214 12 F HN 0.076 nan 8.300 nan 0.000 0.536 13 I N -0.780 119.922 120.570 0.220 0.000 2.433 13 I HA 0.678 4.848 4.170 -0.000 0.000 0.292 13 I C -0.767 175.428 176.117 0.131 0.000 1.001 13 I CA -0.338 61.043 61.300 0.135 0.000 1.119 13 I CB 1.899 39.949 38.000 0.083 0.000 1.289 13 I HN 0.283 nan 8.210 nan 0.000 0.438 14 S N 5.608 121.365 115.700 0.095 0.000 2.537 14 S HA 0.808 5.278 4.470 -0.000 0.000 0.301 14 S C -0.647 173.988 174.600 0.059 0.000 1.092 14 S CA -0.878 57.367 58.200 0.075 0.000 1.048 14 S CB 1.571 64.804 63.200 0.055 0.000 1.053 14 S HN 0.866 nan 8.310 nan 0.000 0.501 15 R N 0.850 121.383 120.500 0.056 0.000 2.634 15 R HA 0.414 4.754 4.340 -0.000 0.000 0.263 15 R C -1.752 174.577 176.300 0.048 0.000 1.060 15 R CA -1.006 55.123 56.100 0.047 0.000 0.898 15 R CB 1.046 31.373 30.300 0.045 0.000 1.253 15 R HN 0.473 nan 8.270 nan 0.000 0.461 16 R N 1.774 122.299 120.500 0.043 0.000 2.234 16 R HA 0.320 4.660 4.340 -0.000 0.000 0.324 16 R C -0.519 175.806 176.300 0.041 0.000 1.054 16 R CA -0.701 55.425 56.100 0.044 0.000 0.912 16 R CB 1.618 31.942 30.300 0.039 0.000 1.030 16 R HN 0.309 nan 8.270 nan 0.000 0.455 17 V N 3.243 123.184 119.914 0.045 0.000 2.350 17 V HA 0.038 4.158 4.120 -0.000 0.000 0.276 17 V C 0.098 176.212 176.094 0.034 0.000 1.028 17 V CA -0.697 61.627 62.300 0.039 0.000 0.860 17 V CB 1.370 33.220 31.823 0.045 0.000 0.990 17 V HN 0.606 nan 8.190 nan 0.000 0.453 18 D N 5.143 125.558 120.400 0.025 0.000 2.325 18 D HA 0.212 4.852 4.640 -0.000 0.000 0.251 18 D C 0.632 176.939 176.300 0.013 0.000 1.196 18 D CA -0.315 53.695 54.000 0.018 0.000 0.866 18 D CB 1.151 41.959 40.800 0.013 0.000 1.101 18 D HN 0.635 nan 8.370 nan 0.000 0.476 19 I N 1.233 121.809 120.570 0.009 0.000 3.816 19 I HA 0.457 4.627 4.170 -0.000 0.000 0.334 19 I C 1.082 177.193 176.117 -0.010 0.000 1.551 19 I CA -0.270 61.031 61.300 0.001 0.000 1.153 19 I CB 0.178 38.180 38.000 0.003 0.000 1.197 19 I HN 0.502 nan 8.210 nan 0.000 0.439 20 G N 3.865 112.660 108.800 -0.008 0.000 5.426 20 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.297 20 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.297 20 G C 1.307 176.196 174.900 -0.018 0.000 1.422 20 G CA 0.547 45.639 45.100 -0.013 0.000 0.938 20 G HN 0.643 nan 8.290 nan 0.000 0.754 21 R N 1.256 121.741 120.500 -0.026 0.000 2.241 21 R HA 0.460 4.800 4.340 -0.000 0.000 0.224 21 R C 1.365 177.643 176.300 -0.037 0.000 1.101 21 R CA 1.542 57.621 56.100 -0.035 0.000 0.995 21 R CB 0.214 30.486 30.300 -0.046 0.000 0.870 21 R HN 0.945 nan 8.270 nan 0.000 0.463 22 I N -1.302 119.254 120.570 -0.024 0.000 2.857 22 I HA 0.106 4.276 4.170 -0.000 0.000 0.304 22 I C -1.746 174.373 176.117 0.004 0.000 1.643 22 I CA -0.664 60.626 61.300 -0.017 0.000 0.942 22 I CB 2.488 40.468 38.000 -0.034 0.000 1.368 22 I HN -0.051 nan 8.210 nan 0.000 0.583 23 T N 5.492 120.055 114.554 0.017 0.000 2.786 23 T HA 0.624 4.974 4.350 -0.000 0.000 0.283 23 T C -0.752 173.978 174.700 0.050 0.000 0.992 23 T CA -0.352 61.766 62.100 0.030 0.000 0.954 23 T CB 0.859 69.743 68.868 0.028 0.000 0.934 23 T HN 0.276 nan 8.240 nan 0.000 0.440 24 L N 3.364 124.624 121.223 0.062 0.000 2.341 24 L HA 0.542 4.882 4.340 -0.000 0.000 0.278 24 L C 0.295 177.216 176.870 0.085 0.000 1.005 24 L CA -1.165 53.728 54.840 0.089 0.000 0.818 24 L CB 1.569 43.695 42.059 0.111 0.000 1.259 24 L HN 0.490 nan 8.230 nan 0.000 0.418 25 N N 1.649 120.405 118.700 0.093 0.000 2.525 25 N HA 0.494 5.234 4.740 -0.000 0.000 0.271 25 N C -1.144 174.417 175.510 0.085 0.000 1.194 25 N CA -0.102 52.995 53.050 0.079 0.000 0.964 25 N CB 1.194 39.725 38.487 0.074 0.000 1.126 25 N HN 0.338 nan 8.380 nan 0.000 0.452 26 V N 2.431 122.388 119.914 0.071 0.000 3.049 26 V HA 0.501 4.621 4.120 -0.000 0.000 0.309 26 V C -0.745 175.390 176.094 0.069 0.000 1.148 26 V CA -0.821 61.520 62.300 0.068 0.000 0.990 26 V CB 2.224 34.086 31.823 0.065 0.000 1.039 26 V HN 0.682 nan 8.190 nan 0.000 0.430 27 R N 2.123 122.667 120.500 0.074 0.000 2.409 27 R HA 0.557 4.897 4.340 -0.000 0.000 0.313 27 R C -0.818 175.598 176.300 0.193 0.000 0.953 27 R CA -0.489 55.677 56.100 0.110 0.000 0.849 27 R CB 2.226 32.531 30.300 0.008 0.000 1.171 27 R HN 0.749 nan 8.270 nan 0.000 0.458 28 E N 2.833 123.164 120.200 0.219 0.000 2.227 28 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 28 E C -1.294 175.386 176.600 0.134 0.000 0.907 28 E CA -0.792 55.713 56.400 0.174 0.000 0.786 28 E CB 1.774 31.535 29.700 0.101 0.000 1.191 28 E HN 0.364 nan 8.360 nan 0.000 0.411 29 K N 2.220 122.641 120.400 0.034 0.000 2.589 29 K HA 0.486 4.806 4.320 -0.000 0.000 0.265 29 K C -0.813 175.741 176.600 -0.076 0.000 0.935 29 K CA 0.197 56.399 56.287 -0.143 0.000 0.850 29 K CB 1.435 33.591 32.500 -0.575 0.000 1.372 29 K HN 0.793 nan 8.250 nan 0.000 0.420 30 G N 1.078 109.827 108.800 -0.085 0.000 2.660 30 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.247 30 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.247 30 G C -1.156 173.739 174.900 -0.009 0.000 1.328 30 G CA -0.296 44.781 45.100 -0.038 0.000 0.884 30 G HN 1.358 nan 8.290 nan 0.000 0.531 31 S N -1.296 114.402 115.700 -0.003 0.000 2.596 31 S HA 1.092 5.562 4.470 -0.000 0.000 0.270 31 S C 0.465 175.054 174.600 -0.019 0.000 1.155 31 S CA 0.638 58.835 58.200 -0.006 0.000 0.827 31 S CB 1.593 64.777 63.200 -0.027 0.000 1.130 31 S HN 3.216 nan 8.310 nan 0.000 0.467 32 G N 0.618 109.408 108.800 -0.017 0.000 2.396 32 G HA2 0.157 4.117 3.960 -0.000 0.000 0.254 32 G HA3 0.157 4.117 3.960 -0.000 0.000 0.254 32 G C -3.409 171.509 174.900 0.030 0.000 1.248 32 G CA -0.657 44.413 45.100 -0.050 0.000 1.033 32 G HN 0.816 nan 8.290 nan 0.000 0.502 33 P HA 0.383 nan 4.420 nan 0.000 0.265 33 P C 0.451 177.915 177.300 0.274 0.000 1.187 33 P CA -0.311 62.900 63.100 0.185 0.000 0.766 33 P CB 0.502 32.356 31.700 0.256 0.000 0.820 37 F N 2.383 121.838 119.950 -0.825 0.000 2.467 37 F HA 0.676 5.203 4.527 -0.000 0.000 0.336 37 F C -0.463 174.698 175.800 -1.065 0.000 1.123 37 F CA -0.462 56.930 58.000 -1.014 0.000 0.964 37 F CB 1.498 39.717 39.000 -1.301 0.000 1.136 37 F HN 0.045 nan 8.300 nan 0.000 0.447 38 F N 2.734 122.575 119.950 -0.182 0.000 2.493 38 F HA 0.346 4.873 4.527 -0.000 0.000 0.329 38 F C 0.621 176.557 175.800 0.227 0.000 1.126 38 F CA -1.120 56.866 58.000 -0.024 0.000 0.937 38 F CB 1.019 39.937 39.000 -0.137 0.000 1.146 38 F HN 0.513 nan 8.300 nan 0.000 0.442 39 H N 0.654 120.061 119.070 0.561 0.000 2.548 39 H HA 0.617 5.173 4.556 -0.000 0.000 0.366 39 H C 0.187 175.569 175.328 0.091 0.000 1.433 39 H CA -0.535 55.720 56.048 0.345 0.000 1.443 39 H CB 0.511 30.346 29.762 0.122 0.000 1.594 39 H HN 0.720 nan 8.280 nan 0.000 0.608 40 G N -0.355 108.572 108.800 0.211 0.000 2.528 40 G HA2 0.343 4.303 3.960 -0.000 0.000 0.289 40 G HA3 0.343 4.303 3.960 -0.000 0.000 0.289 40 G C -0.224 174.792 174.900 0.193 0.000 1.192 40 G CA -0.947 44.177 45.100 0.039 0.000 0.921 40 G HN 0.756 nan 8.290 nan 0.000 0.512 41 I N 0.529 121.197 120.570 0.164 0.000 2.752 41 I HA 0.089 4.259 4.170 -0.000 0.000 0.289 41 I C 1.626 177.960 176.117 0.362 0.000 1.197 41 I CA 1.680 63.169 61.300 0.316 0.000 1.432 41 I CB 0.639 38.768 38.000 0.214 0.000 1.359 41 I HN 1.125 nan 8.210 nan 0.000 0.571 42 T N 0.828 115.693 114.554 0.519 0.000 6.412 42 T HA -0.231 4.119 4.350 -0.000 0.000 0.279 42 T C 0.380 175.191 174.700 0.186 0.000 2.177 42 T CA 1.094 63.354 62.100 0.267 0.000 3.599 42 T CB -1.771 67.214 68.868 0.194 0.000 1.259 42 T HN 0.733 nan 8.240 nan 0.000 1.146 43 S N 1.654 117.430 115.700 0.128 0.000 2.590 43 S HA 0.782 5.252 4.470 -0.000 0.000 0.282 43 S C 0.070 174.357 174.600 -0.522 0.000 1.136 43 S CA 0.212 58.337 58.200 -0.125 0.000 1.030 43 S CB 1.023 64.178 63.200 -0.074 0.000 1.195 43 S HN 1.317 nan 8.310 nan 0.000 0.506 44 N N -2.001 116.313 118.700 -0.644 0.000 3.179 44 N HA 0.238 4.978 4.740 -0.000 0.000 0.250 44 N C 0.416 175.803 175.510 -0.206 0.000 1.507 44 N CA -0.039 52.585 53.050 -0.709 0.000 0.883 44 N CB 0.562 38.887 38.487 -0.270 0.000 1.435 44 N HN 0.362 nan 8.380 nan 0.000 0.532 45 S N -0.748 114.993 115.700 0.069 0.000 2.383 45 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 45 S C 2.057 176.668 174.600 0.018 0.000 1.030 45 S CA 1.174 59.486 58.200 0.187 0.000 1.002 45 S CB -1.256 62.029 63.200 0.142 0.000 0.829 45 S HN 0.849 nan 8.310 nan 0.000 0.467 46 A N 1.554 124.318 122.820 -0.093 0.000 2.009 46 A HA -0.088 4.232 4.320 -0.000 0.000 0.222 46 A C 2.333 179.790 177.584 -0.212 0.000 1.175 46 A CA 1.962 53.896 52.037 -0.171 0.000 0.651 46 A CB -1.375 17.536 19.000 -0.150 0.000 0.815 46 A HN 0.560 nan 8.150 nan 0.000 0.459 47 V N -1.798 117.961 119.914 -0.257 0.000 2.828 47 V HA -0.228 3.892 4.120 -0.000 0.000 0.260 47 V C 1.900 177.735 176.094 -0.432 0.000 1.101 47 V CA 1.787 63.861 62.300 -0.376 0.000 1.123 47 V CB -0.982 30.540 31.823 -0.501 0.000 0.704 47 V HN 0.637 nan 8.190 nan 0.000 0.493 48 F N -0.474 119.383 119.950 -0.155 0.000 2.749 48 F HA 0.123 4.650 4.527 -0.000 0.000 0.300 48 F C 2.170 177.783 175.800 -0.311 0.000 1.103 48 F CA 0.060 57.920 58.000 -0.234 0.000 1.342 48 F CB -0.084 38.721 39.000 -0.324 0.000 1.098 48 F HN 0.141 nan 8.300 nan 0.000 0.586 49 E N 1.008 121.089 120.200 -0.199 0.000 2.097 49 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 49 E C -0.644 175.964 176.600 0.013 0.000 1.000 49 E CA 1.465 57.693 56.400 -0.286 0.000 0.804 49 E CB -1.430 27.917 29.700 -0.590 0.000 0.740 49 E HN 0.366 nan 8.360 nan 0.000 0.454 50 P HA -0.101 nan 4.420 nan 0.000 0.218 50 P C 0.621 177.953 177.300 0.054 0.000 1.149 50 P CA 0.688 63.806 63.100 0.030 0.000 0.817 50 P CB 0.097 31.790 31.700 -0.012 0.000 0.785 54 R N 1.672 122.221 120.500 0.082 0.000 2.275 54 R HA 0.406 4.746 4.340 -0.000 0.000 0.199 54 R C 1.447 177.817 176.300 0.116 0.000 0.989 54 R CA 1.325 57.476 56.100 0.086 0.000 1.016 54 R CB -0.021 30.332 30.300 0.088 0.000 0.918 54 R HN 0.585 nan 8.270 nan 0.000 0.473 55 L N -1.174 120.136 121.223 0.145 0.000 2.966 55 L HA 0.253 4.593 4.340 -0.000 0.000 0.262 55 L C 1.402 178.420 176.870 0.247 0.000 1.165 55 L CA -0.008 54.980 54.840 0.247 0.000 0.978 55 L CB 0.587 42.816 42.059 0.283 0.000 1.337 55 L HN -0.009 nan 8.230 nan 0.000 0.563 56 S N 1.067 116.837 115.700 0.117 0.000 2.387 56 S HA -0.231 4.239 4.470 -0.000 0.000 0.230 56 S C 1.527 176.144 174.600 0.028 0.000 1.035 56 S CA 2.092 60.320 58.200 0.046 0.000 1.014 56 S CB -0.363 62.795 63.200 -0.069 0.000 0.836 56 S HN 0.719 nan 8.310 nan 0.000 0.466 57 D N 1.786 122.198 120.400 0.019 0.000 2.221 57 D HA -0.216 4.424 4.640 -0.000 0.000 0.204 57 D C 1.576 177.841 176.300 -0.060 0.000 0.982 57 D CA 1.171 55.159 54.000 -0.020 0.000 0.857 57 D CB -0.195 40.598 40.800 -0.012 0.000 0.934 57 D HN 0.614 nan 8.370 nan 0.000 0.475 58 R N -1.728 118.723 120.500 -0.082 0.000 2.539 58 R HA 0.298 4.638 4.340 -0.000 0.000 0.342 58 R C -0.808 175.148 176.300 -0.574 0.000 0.941 58 R CA -0.480 55.431 56.100 -0.315 0.000 1.146 58 R CB -0.093 29.961 30.300 -0.411 0.000 1.541 58 R HN 0.134 nan 8.270 nan 0.000 0.525 59 F N 0.621 120.585 119.950 0.024 0.000 2.588 59 F HA 0.375 4.902 4.527 -0.000 0.000 0.310 59 F C -0.118 175.706 175.800 0.040 0.000 1.082 59 F CA -1.123 56.900 58.000 0.038 0.000 0.929 59 F CB 2.522 41.561 39.000 0.065 0.000 1.254 59 F HN -0.280 nan 8.300 nan 0.000 0.455 60 T N 1.200 115.904 114.554 0.250 0.000 2.875 60 T HA 0.250 4.600 4.350 -0.000 0.000 0.307 60 T C 0.005 174.824 174.700 0.198 0.000 1.013 60 T CA -0.517 61.676 62.100 0.157 0.000 0.970 60 T CB -0.291 68.644 68.868 0.111 0.000 0.986 60 T HN 0.616 nan 8.240 nan 0.000 0.536 61 T N 2.184 116.861 114.554 0.205 0.000 2.780 61 T HA 0.682 5.032 4.350 -0.000 0.000 0.294 61 T C -0.112 174.713 174.700 0.209 0.000 0.949 61 T CA -0.763 61.504 62.100 0.279 0.000 1.074 61 T CB 0.256 69.270 68.868 0.244 0.000 0.910 61 T HN 0.455 nan 8.240 nan 0.000 0.501 62 I N 2.387 123.096 120.570 0.231 0.000 2.512 62 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 62 I C 0.032 176.200 176.117 0.085 0.000 1.069 62 I CA -1.272 60.107 61.300 0.131 0.000 1.056 62 I CB 1.814 39.858 38.000 0.073 0.000 1.229 62 I HN 0.871 nan 8.210 nan 0.000 0.429 63 A N 6.599 129.442 122.820 0.038 0.000 2.301 63 A HA 0.815 5.135 4.320 -0.000 0.000 0.312 63 A C -0.552 177.028 177.584 -0.007 0.000 1.182 63 A CA -0.415 51.621 52.037 -0.002 0.000 0.826 63 A CB 1.087 20.121 19.000 0.057 0.000 1.134 63 A HN 0.447 nan 8.150 nan 0.000 0.501 64 V N 2.409 122.285 119.914 -0.062 0.000 2.540 64 V HA 0.299 4.419 4.120 -0.000 0.000 0.302 64 V C -0.912 175.319 176.094 0.229 0.000 1.035 64 V CA -0.893 61.427 62.300 0.034 0.000 0.873 64 V CB 1.900 33.692 31.823 -0.052 0.000 0.992 64 V HN 0.851 nan 8.190 nan 0.000 0.428 65 D N 3.723 124.279 120.400 0.259 0.000 2.339 65 D HA 0.308 4.948 4.640 -0.000 0.000 0.241 65 D C 0.208 176.738 176.300 0.383 0.000 1.183 65 D CA 0.082 54.314 54.000 0.387 0.000 0.859 65 D CB 1.012 41.950 40.800 0.229 0.000 1.067 65 D HN 0.554 nan 8.370 nan 0.000 0.484 66 Q N 1.253 121.333 119.800 0.466 0.000 2.368 66 Q HA 0.225 4.565 4.340 -0.000 0.000 0.237 66 Q C 0.439 176.728 176.000 0.482 0.000 0.987 66 Q CA -0.755 55.285 55.803 0.396 0.000 0.896 66 Q CB 1.147 30.088 28.738 0.340 0.000 1.241 66 Q HN 0.379 nan 8.270 nan 0.000 0.485 67 R N -0.056 120.632 120.500 0.313 0.000 2.538 67 R HA 0.020 4.360 4.340 -0.000 0.000 0.273 67 R C 0.701 177.327 176.300 0.543 0.000 0.967 67 R CA 0.756 57.002 56.100 0.244 0.000 1.101 67 R CB -0.511 29.719 30.300 -0.117 0.000 0.908 67 R HN 0.923 nan 8.270 nan 0.000 0.411 68 G N 0.892 109.933 108.800 0.402 0.000 2.234 68 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 68 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 68 G C -0.028 174.872 174.900 -0.000 0.000 0.987 68 G CA 0.406 45.624 45.100 0.197 0.000 0.625 68 G HN 0.867 nan 8.290 nan 0.000 0.532 69 H N -0.086 119.099 119.070 0.192 0.000 2.676 69 H HA 0.498 5.053 4.556 -0.000 0.000 0.352 69 H C 1.386 176.755 175.328 0.068 0.000 1.193 69 H CA -0.354 55.766 56.048 0.120 0.000 1.243 69 H CB 1.184 31.062 29.762 0.194 0.000 1.751 69 H HN 0.912 nan 8.280 nan 0.000 0.567 70 G N 0.436 109.308 108.800 0.120 0.000 2.698 70 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.337 70 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.337 70 G C 0.623 175.554 174.900 0.051 0.000 1.286 70 G CA 0.917 46.045 45.100 0.047 0.000 1.000 70 G HN 0.548 nan 8.290 nan 0.000 0.547 71 L N 1.478 122.738 121.223 0.062 0.000 2.741 71 L HA 0.329 4.669 4.340 -0.000 0.000 0.237 71 L C 1.046 177.960 176.870 0.072 0.000 1.178 71 L CA -0.115 54.757 54.840 0.054 0.000 0.973 71 L CB 0.273 42.357 42.059 0.042 0.000 1.255 71 L HN 0.294 nan 8.230 nan 0.000 0.498 72 S N -0.938 114.825 115.700 0.105 0.000 2.669 72 S HA 0.220 4.690 4.470 -0.000 0.000 0.270 72 S C -0.183 174.475 174.600 0.097 0.000 1.225 72 S CA -0.814 57.453 58.200 0.111 0.000 0.991 72 S CB 1.038 64.333 63.200 0.158 0.000 0.987 72 S HN 0.097 nan 8.310 nan 0.000 0.552 73 D N 1.450 121.899 120.400 0.081 0.000 2.390 73 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 73 D C -0.200 176.158 176.300 0.097 0.000 1.189 73 D CA 0.562 54.602 54.000 0.067 0.000 0.887 73 D CB 0.306 41.131 40.800 0.040 0.000 1.198 73 D HN 0.333 nan 8.370 nan 0.000 0.444 74 K N 1.738 122.194 120.400 0.094 0.000 2.827 74 K HA 0.244 4.564 4.320 -0.000 0.000 0.186 74 K C -2.277 174.413 176.600 0.151 0.000 1.093 74 K CA -1.212 55.164 56.287 0.149 0.000 0.993 74 K CB 1.601 34.155 32.500 0.090 0.000 1.199 74 K HN 0.295 nan 8.250 nan 0.000 0.598 75 P HA -0.082 nan 4.420 nan 0.000 0.270 75 P C 0.419 177.814 177.300 0.158 0.000 1.227 75 P CA 0.070 63.211 63.100 0.067 0.000 0.788 75 P CB 1.026 32.688 31.700 -0.063 0.000 0.926 76 E N -0.609 119.649 120.200 0.096 0.000 2.150 76 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 76 E C 0.505 177.210 176.600 0.174 0.000 0.985 76 E CA 0.919 57.386 56.400 0.112 0.000 0.814 76 E CB 0.300 30.034 29.700 0.057 0.000 0.752 76 E HN 0.554 nan 8.360 nan 0.000 0.466 77 T N -2.625 112.004 114.554 0.124 0.000 2.681 77 T HA 0.513 4.863 4.350 -0.000 0.000 0.296 77 T C -1.036 173.589 174.700 -0.125 0.000 1.157 77 T CA 0.131 62.303 62.100 0.120 0.000 1.025 77 T CB 1.652 70.556 68.868 0.060 0.000 1.441 77 T HN 0.286 nan 8.240 nan 0.000 0.504 78 G N 1.395 110.129 108.800 -0.110 0.000 2.756 78 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.272 78 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.272 78 G C -0.539 174.011 174.900 -0.584 0.000 1.128 78 G CA 0.151 45.084 45.100 -0.280 0.000 1.145 78 G HN 0.671 nan 8.290 nan 0.000 0.545 79 Y N 0.047 120.341 120.300 -0.010 0.000 2.634 79 Y HA 0.330 4.880 4.550 -0.000 0.000 0.292 79 Y C 0.835 176.864 175.900 0.215 0.000 0.996 79 Y CA -0.689 57.440 58.100 0.048 0.000 1.165 79 Y CB 0.616 39.153 38.460 0.129 0.000 1.194 79 Y HN 0.360 nan 8.280 nan 0.000 0.585 80 E N -0.073 120.247 120.200 0.199 0.000 2.267 80 E HA 0.441 4.791 4.350 -0.000 0.000 0.258 80 E C 0.999 177.739 176.600 0.234 0.000 1.074 80 E CA 0.195 56.708 56.400 0.189 0.000 0.915 80 E CB 1.340 31.096 29.700 0.094 0.000 1.186 80 E HN 0.301 nan 8.360 nan 0.000 0.439 81 A N 1.848 124.752 122.820 0.140 0.000 1.873 81 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 81 A C 1.732 179.374 177.584 0.096 0.000 1.193 81 A CA 2.306 54.399 52.037 0.094 0.000 0.629 81 A CB -0.893 18.116 19.000 0.015 0.000 0.826 81 A HN 0.731 nan 8.150 nan 0.000 0.447 82 N N -0.298 118.437 118.700 0.058 0.000 2.205 82 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 82 N C 1.067 176.599 175.510 0.037 0.000 1.015 82 N CA 1.153 54.228 53.050 0.041 0.000 0.862 82 N CB -0.206 38.293 38.487 0.020 0.000 0.986 82 N HN 0.511 nan 8.380 nan 0.000 0.429 83 D N 0.254 120.661 120.400 0.011 0.000 2.097 83 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 83 D C 1.597 177.838 176.300 -0.099 0.000 0.984 83 D CA 1.198 55.142 54.000 -0.093 0.000 0.826 83 D CB -0.334 40.334 40.800 -0.219 0.000 0.973 83 D HN 0.371 nan 8.370 nan 0.000 0.460 84 Y N 1.554 121.823 120.300 -0.052 0.000 2.200 84 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 84 Y C 2.620 178.459 175.900 -0.100 0.000 1.137 84 Y CA 1.047 59.107 58.100 -0.066 0.000 1.163 84 Y CB -0.366 38.051 38.460 -0.071 0.000 0.988 84 Y HN -0.081 nan 8.280 nan 0.000 0.518 85 A N 0.181 123.052 122.820 0.085 0.000 1.883 85 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 85 A C 1.802 179.433 177.584 0.077 0.000 1.186 85 A CA 2.133 54.192 52.037 0.037 0.000 0.624 85 A CB -0.729 18.303 19.000 0.052 0.000 0.822 85 A HN 0.355 nan 8.150 nan 0.000 0.444 86 D N -0.019 120.433 120.400 0.087 0.000 2.218 86 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 86 D C 1.200 177.476 176.300 -0.039 0.000 0.976 86 D CA 1.125 55.153 54.000 0.047 0.000 0.853 86 D CB -0.341 40.485 40.800 0.043 0.000 0.939 86 D HN 0.375 nan 8.370 nan 0.000 0.481 87 D N 0.099 120.481 120.400 -0.030 0.000 2.117 87 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 87 D C 2.256 178.553 176.300 -0.005 0.000 0.982 87 D CA 0.362 54.348 54.000 -0.023 0.000 0.828 87 D CB -0.096 40.700 40.800 -0.008 0.000 0.967 87 D HN 0.258 nan 8.370 nan 0.000 0.464 88 I N 0.861 121.410 120.570 -0.036 0.000 2.202 88 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 88 I C 2.449 178.544 176.117 -0.038 0.000 1.091 88 I CA 0.961 62.237 61.300 -0.040 0.000 1.368 88 I CB -0.281 37.584 38.000 -0.224 0.000 1.058 88 I HN -0.069 nan 8.210 nan 0.000 0.410 89 A N 1.185 123.935 122.820 -0.117 0.000 1.873 89 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 89 A C 2.455 179.921 177.584 -0.196 0.000 1.193 89 A CA 2.206 54.079 52.037 -0.273 0.000 0.629 89 A CB -1.606 16.931 19.000 -0.773 0.000 0.826 89 A HN 0.467 nan 8.150 nan 0.000 0.447 90 G N -0.571 108.135 108.800 -0.156 0.000 2.440 90 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 90 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 90 G C 1.562 176.438 174.900 -0.040 0.000 1.154 90 G CA 0.968 46.010 45.100 -0.096 0.000 0.767 90 G HN 0.434 nan 8.290 nan 0.000 0.552 91 L N 0.153 121.376 121.223 -0.001 0.000 2.046 91 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 91 L C 2.815 179.708 176.870 0.037 0.000 1.077 91 L CA 1.305 56.170 54.840 0.043 0.000 0.747 91 L CB -0.231 41.893 42.059 0.109 0.000 0.896 91 L HN 0.263 nan 8.230 nan 0.000 0.432 92 I N -0.662 119.925 120.570 0.027 0.000 2.315 92 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 92 I C 2.696 178.816 176.117 0.005 0.000 1.117 92 I CA 0.917 62.234 61.300 0.029 0.000 1.404 92 I CB -0.299 37.719 38.000 0.030 0.000 1.071 92 I HN 0.239 nan 8.210 nan 0.000 0.419 93 R N 0.205 120.689 120.500 -0.026 0.000 2.075 93 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 93 R C 2.319 178.611 176.300 -0.014 0.000 1.126 93 R CA 1.870 57.952 56.100 -0.030 0.000 0.963 93 R CB -0.725 29.540 30.300 -0.058 0.000 0.858 93 R HN 0.327 nan 8.270 nan 0.000 0.435 94 T N 1.895 116.443 114.554 -0.009 0.000 2.746 94 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 94 T C 1.902 176.609 174.700 0.011 0.000 1.039 94 T CA 0.977 63.078 62.100 0.001 0.000 1.142 94 T CB -0.131 68.741 68.868 0.006 0.000 0.866 94 T HN 0.131 nan 8.240 nan 0.000 0.444 95 L N 0.754 121.989 121.223 0.020 0.000 2.275 95 L HA 0.078 4.418 4.340 -0.000 0.000 0.215 95 L C 1.649 178.532 176.870 0.021 0.000 1.119 95 L CA 0.399 55.255 54.840 0.027 0.000 0.790 95 L CB -0.772 41.311 42.059 0.040 0.000 0.919 95 L HN 0.332 nan 8.230 nan 0.000 0.443 96 A N 0.910 123.738 122.820 0.014 0.000 2.560 96 A HA -0.257 4.063 4.320 -0.000 0.000 0.299 96 A C 0.896 178.485 177.584 0.009 0.000 1.484 96 A CA 0.992 53.033 52.037 0.007 0.000 0.749 96 A CB -1.514 17.486 19.000 0.001 0.000 1.072 96 A HN 0.608 nan 8.150 nan 0.000 0.426 97 R N -0.336 120.176 120.500 0.020 0.000 2.700 97 R HA 0.442 4.782 4.340 -0.000 0.000 0.399 97 R C 0.942 177.257 176.300 0.024 0.000 1.115 97 R CA 0.365 56.480 56.100 0.023 0.000 1.058 97 R CB 0.356 30.680 30.300 0.040 0.000 1.389 97 R HN 2.016 nan 8.270 nan 0.000 0.582 98 G N 1.756 110.557 108.800 0.001 0.000 2.795 98 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.664 98 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.664 98 G C -0.341 174.594 174.900 0.059 0.000 1.381 98 G CA -0.447 44.630 45.100 -0.039 0.000 0.853 98 G HN 0.596 nan 8.290 nan 0.000 0.545 99 H N -0.598 118.481 119.070 0.015 0.000 2.895 99 H HA 0.667 5.223 4.556 -0.000 0.000 0.371 99 H C 0.514 175.855 175.328 0.022 0.000 1.219 99 H CA 0.154 56.212 56.048 0.017 0.000 1.431 99 H CB 0.165 29.935 29.762 0.013 0.000 1.414 99 H HN 1.874 nan 8.280 nan 0.000 0.617 100 A N 1.919 124.827 122.820 0.145 0.000 2.413 100 A HA 0.571 4.891 4.320 -0.000 0.000 0.307 100 A C -0.381 177.166 177.584 -0.063 0.000 1.087 100 A CA -0.993 51.075 52.037 0.052 0.000 0.750 100 A CB 0.930 19.970 19.000 0.067 0.000 1.296 100 A HN 0.684 nan 8.150 nan 0.000 0.423 101 I N 1.461 121.972 120.570 -0.099 0.000 2.395 101 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 101 I C -0.922 175.099 176.117 -0.160 0.000 1.023 101 I CA -0.395 60.808 61.300 -0.161 0.000 1.350 101 I CB 1.034 38.892 38.000 -0.237 0.000 1.409 101 I HN 0.346 nan 8.210 nan 0.000 0.507 102 L N 7.881 129.036 121.223 -0.112 0.000 2.280 102 L HA 0.410 4.750 4.340 -0.000 0.000 0.287 102 L C -0.277 176.512 176.870 -0.135 0.000 1.023 102 L CA -0.298 54.503 54.840 -0.065 0.000 0.819 102 L CB 1.471 43.526 42.059 -0.006 0.000 1.212 102 L HN 0.304 nan 8.230 nan 0.000 0.420 103 V N 4.026 123.777 119.914 -0.272 0.000 2.326 103 V HA 0.920 5.040 4.120 -0.000 0.000 0.281 103 V C -0.010 175.995 176.094 -0.148 0.000 1.015 103 V CA -0.022 62.095 62.300 -0.305 0.000 0.823 103 V CB 1.020 32.461 31.823 -0.637 0.000 1.009 103 V HN 0.750 nan 8.190 nan 0.000 0.436 104 G N 4.424 113.246 108.800 0.037 0.000 2.482 104 G HA2 0.500 4.460 3.960 -0.000 0.000 0.317 104 G HA3 0.500 4.460 3.960 -0.000 0.000 0.317 104 G C -1.489 173.568 174.900 0.261 0.000 1.241 104 G CA -0.636 44.568 45.100 0.173 0.000 0.967 104 G HN 0.940 nan 8.290 nan 0.000 0.482 105 H N 1.662 120.877 119.070 0.241 0.000 2.511 105 H HA 0.477 5.033 4.556 -0.000 0.000 0.328 105 H C 0.805 176.219 175.328 0.144 0.000 1.044 105 H CA 0.168 56.333 56.048 0.194 0.000 1.212 105 H CB 1.289 31.198 29.762 0.243 0.000 1.428 105 H HN 0.719 nan 8.280 nan 0.000 0.483 106 S N 2.761 118.504 115.700 0.072 0.000 4.150 106 S HA -0.356 4.114 4.470 -0.000 0.000 0.551 106 S C 1.605 176.090 174.600 -0.192 0.000 1.874 106 S CA 1.641 59.909 58.200 0.113 0.000 4.241 106 S CB -1.238 61.954 63.200 -0.014 0.000 0.292 106 S HN 0.707 nan 8.310 nan 0.000 0.469 107 L N 2.670 123.739 121.223 -0.257 0.000 2.034 107 L HA -0.043 4.297 4.340 -0.000 0.000 0.217 107 L C 2.378 179.002 176.870 -0.409 0.000 1.077 107 L CA 3.394 57.978 54.840 -0.426 0.000 0.769 107 L CB -1.414 40.462 42.059 -0.306 0.000 0.890 107 L HN 0.722 nan 8.230 nan 0.000 0.435 108 G N -1.622 107.044 108.800 -0.222 0.000 2.432 108 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 108 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 108 G C 1.552 176.387 174.900 -0.108 0.000 1.135 108 G CA 0.873 45.902 45.100 -0.117 0.000 0.767 108 G HN 0.734 nan 8.290 nan 0.000 0.550 109 A N 0.520 123.309 122.820 -0.052 0.000 1.897 109 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 109 A C 2.382 179.919 177.584 -0.078 0.000 1.181 109 A CA 1.652 53.691 52.037 0.003 0.000 0.620 109 A CB -0.407 18.684 19.000 0.152 0.000 0.821 109 A HN 0.232 nan 8.150 nan 0.000 0.443 110 R N 0.636 120.984 120.500 -0.253 0.000 2.080 110 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 110 R C 1.623 177.780 176.300 -0.239 0.000 1.137 110 R CA 2.116 58.021 56.100 -0.325 0.000 0.943 110 R CB -0.903 28.843 30.300 -0.922 0.000 0.846 110 R HN 0.547 nan 8.270 nan 0.000 0.431 111 N N 0.383 118.895 118.700 -0.313 0.000 2.104 111 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 111 N C 1.859 177.215 175.510 -0.258 0.000 1.024 111 N CA 1.634 54.521 53.050 -0.271 0.000 0.853 111 N CB -0.393 37.886 38.487 -0.346 0.000 1.008 111 N HN 0.158 nan 8.380 nan 0.000 0.424 112 S N 0.393 115.926 115.700 -0.278 0.000 2.348 112 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 112 S C 2.246 176.746 174.600 -0.167 0.000 1.033 112 S CA 0.814 58.868 58.200 -0.243 0.000 1.010 112 S CB -0.288 62.806 63.200 -0.177 0.000 0.891 112 S HN 0.089 nan 8.310 nan 0.000 0.442 113 V N 1.843 121.661 119.914 -0.159 0.000 2.490 113 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 113 V C 2.460 178.464 176.094 -0.150 0.000 1.061 113 V CA 1.971 64.150 62.300 -0.201 0.000 1.064 113 V CB -1.330 30.293 31.823 -0.333 0.000 0.670 113 V HN 0.513 nan 8.190 nan 0.000 0.461 114 T N 0.482 114.969 114.554 -0.111 0.000 2.746 114 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 114 T C 2.094 176.740 174.700 -0.091 0.000 1.039 114 T CA 1.649 63.697 62.100 -0.086 0.000 1.142 114 T CB -0.397 68.431 68.868 -0.066 0.000 0.866 114 T HN 0.579 nan 8.240 nan 0.000 0.444 115 A N 1.441 124.218 122.820 -0.072 0.000 1.902 115 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 115 A C 2.646 180.237 177.584 0.012 0.000 1.181 115 A CA 1.809 53.855 52.037 0.015 0.000 0.623 115 A CB -1.110 17.885 19.000 -0.009 0.000 0.818 115 A HN 0.502 nan 8.150 nan 0.000 0.443 116 A N -0.168 122.624 122.820 -0.046 0.000 1.902 116 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 116 A C 2.490 180.033 177.584 -0.068 0.000 1.181 116 A CA 2.050 54.061 52.037 -0.042 0.000 0.623 116 A CB -0.965 17.991 19.000 -0.073 0.000 0.818 116 A HN 1.037 nan 8.150 nan 0.000 0.443 117 A N -0.283 122.474 122.820 -0.105 0.000 1.902 117 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 117 A C 2.104 179.589 177.584 -0.166 0.000 1.181 117 A CA 2.196 54.163 52.037 -0.115 0.000 0.623 117 A CB -0.361 18.573 19.000 -0.110 0.000 0.818 117 A HN 0.503 nan 8.150 nan 0.000 0.443 118 K N -1.793 118.447 120.400 -0.267 0.000 2.116 118 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 118 K C -0.456 175.720 176.600 -0.707 0.000 1.052 118 K CA 0.892 56.847 56.287 -0.553 0.000 0.952 118 K CB -0.107 31.912 32.500 -0.802 0.000 0.729 118 K HN 0.533 nan 8.250 nan 0.000 0.446 119 Y N 0.357 120.640 120.300 -0.028 0.000 2.511 119 Y HA 0.278 4.828 4.550 -0.000 0.000 0.356 119 Y C -2.010 173.882 175.900 -0.013 0.000 1.002 119 Y CA -2.186 55.903 58.100 -0.018 0.000 1.127 119 Y CB 1.220 39.670 38.460 -0.017 0.000 1.137 119 Y HN 0.077 nan 8.280 nan 0.000 0.652 120 P HA -0.215 nan 4.420 nan 0.000 0.216 120 P C 0.322 177.668 177.300 0.078 0.000 1.154 120 P CA 1.753 64.883 63.100 0.050 0.000 0.865 120 P CB 0.493 32.205 31.700 0.019 0.000 0.789 121 D N -0.481 119.975 120.400 0.094 0.000 2.263 121 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 121 D C 1.899 178.269 176.300 0.116 0.000 0.971 121 D CA 0.756 54.813 54.000 0.096 0.000 0.867 121 D CB -0.462 40.382 40.800 0.074 0.000 0.929 121 D HN 0.235 nan 8.370 nan 0.000 0.492 122 L N -0.114 121.179 121.223 0.117 0.000 2.446 122 L HA 0.150 4.490 4.340 -0.000 0.000 0.219 122 L C 0.598 177.540 176.870 0.120 0.000 1.116 122 L CA -0.037 54.866 54.840 0.106 0.000 0.844 122 L CB 0.384 42.478 42.059 0.058 0.000 0.970 122 L HN -0.009 nan 8.230 nan 0.000 0.457 123 V N -0.940 119.025 119.914 0.085 0.000 2.444 123 V HA 0.284 4.404 4.120 -0.000 0.000 0.294 123 V C 0.934 176.969 176.094 -0.099 0.000 1.022 123 V CA -0.703 61.600 62.300 0.006 0.000 0.850 123 V CB 1.952 33.773 31.823 -0.003 0.000 0.992 123 V HN 0.282 nan 8.190 nan 0.000 0.426 124 R N 4.612 124.917 120.500 -0.324 0.000 2.066 124 R HA 0.100 4.440 4.340 -0.000 0.000 0.232 124 R C 0.630 176.777 176.300 -0.255 0.000 1.131 124 R CA 1.629 57.411 56.100 -0.530 0.000 0.955 124 R CB 0.069 29.806 30.300 -0.939 0.000 0.851 124 R HN 1.063 nan 8.270 nan 0.000 0.432 125 S N -1.944 113.649 115.700 -0.179 0.000 2.611 125 S HA 0.502 4.972 4.470 -0.000 0.000 0.268 125 S C -1.183 173.414 174.600 -0.006 0.000 1.156 125 S CA -1.106 57.049 58.200 -0.075 0.000 0.817 125 S CB 2.163 65.279 63.200 -0.141 0.000 1.122 125 S HN -0.081 nan 8.310 nan 0.000 0.466 126 V N 0.985 120.954 119.914 0.092 0.000 2.709 126 V HA 0.661 4.781 4.120 -0.000 0.000 0.308 126 V C -0.972 175.151 176.094 0.047 0.000 1.062 126 V CA -0.667 61.651 62.300 0.031 0.000 0.901 126 V CB 1.961 33.754 31.823 -0.051 0.000 1.003 126 V HN 0.863 nan 8.190 nan 0.000 0.425 127 V N 3.723 123.621 119.914 -0.027 0.000 2.304 127 V HA 0.599 4.719 4.120 -0.000 0.000 0.278 127 V C 0.453 176.513 176.094 -0.057 0.000 1.018 127 V CA -0.517 61.725 62.300 -0.098 0.000 0.814 127 V CB 1.417 33.190 31.823 -0.084 0.000 1.021 127 V HN 0.970 nan 8.190 nan 0.000 0.440 128 A N 6.935 129.728 122.820 -0.045 0.000 2.391 128 A HA 0.672 4.992 4.320 -0.000 0.000 0.316 128 A C -0.096 177.544 177.584 0.094 0.000 1.381 128 A CA -0.257 51.807 52.037 0.045 0.000 0.998 128 A CB -0.250 18.799 19.000 0.082 0.000 1.147 128 A HN 0.798 nan 8.150 nan 0.000 0.545 129 I N 2.117 122.766 120.570 0.133 0.000 2.291 129 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 129 I C 0.071 176.340 176.117 0.254 0.000 1.064 129 I CA -0.074 61.319 61.300 0.155 0.000 1.269 129 I CB 0.291 38.374 38.000 0.139 0.000 1.418 129 I HN 0.777 nan 8.210 nan 0.000 0.485 130 D N 4.930 125.450 120.400 0.200 0.000 2.699 130 D HA -0.272 4.368 4.640 -0.000 0.000 0.239 130 D C -1.038 175.456 176.300 0.323 0.000 1.136 130 D CA 1.107 55.248 54.000 0.236 0.000 0.668 130 D CB -0.676 40.276 40.800 0.253 0.000 1.060 130 D HN 0.389 nan 8.370 nan 0.000 0.429 131 F N 0.330 120.354 119.950 0.124 0.000 3.240 131 F HA 0.313 4.840 4.527 -0.000 0.000 0.370 131 F C -0.029 175.806 175.800 0.057 0.000 1.271 131 F CA 0.165 58.214 58.000 0.081 0.000 1.224 131 F CB 0.575 39.623 39.000 0.080 0.000 1.624 131 F HN -0.022 nan 8.300 nan 0.000 0.658 132 T N 2.423 116.874 114.554 -0.172 0.000 2.841 132 T HA 0.812 5.162 4.350 -0.000 0.000 0.276 132 T C -2.987 171.447 174.700 -0.444 0.000 1.003 132 T CA -2.490 59.402 62.100 -0.346 0.000 0.995 132 T CB 2.461 71.151 68.868 -0.297 0.000 1.260 132 T HN 0.165 nan 8.240 nan 0.000 0.581 133 P HA 0.401 nan 4.420 nan 0.000 0.282 133 P C -0.689 176.362 177.300 -0.416 0.000 1.287 133 P CA -0.371 62.381 63.100 -0.581 0.000 0.792 133 P CB -0.149 31.011 31.700 -0.900 0.000 1.163 134 Y N -4.059 116.140 120.300 -0.168 0.000 4.668 134 Y HA -0.206 4.343 4.550 -0.000 0.000 0.234 134 Y C 0.329 176.133 175.900 -0.161 0.000 1.056 134 Y CA -0.430 57.584 58.100 -0.142 0.000 2.025 134 Y CB -2.587 35.792 38.460 -0.134 0.000 1.613 134 Y HN 0.198 nan 8.280 nan 0.000 0.653 135 I N 3.513 124.009 120.570 -0.123 0.000 2.598 135 I HA -0.008 4.162 4.170 -0.000 0.000 0.284 135 I C 0.888 176.950 176.117 -0.092 0.000 1.140 135 I CA -0.112 61.085 61.300 -0.171 0.000 1.420 135 I CB 0.380 38.176 38.000 -0.341 0.000 1.387 135 I HN 0.078 nan 8.210 nan 0.000 0.553 136 E N 4.883 125.040 120.200 -0.072 0.000 2.414 136 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 136 E C 0.793 177.368 176.600 -0.042 0.000 1.000 136 E CA -0.089 56.284 56.400 -0.044 0.000 0.914 136 E CB 0.161 29.836 29.700 -0.041 0.000 0.948 136 E HN 0.574 nan 8.360 nan 0.000 0.444 137 T N 3.071 117.612 114.554 -0.023 0.000 2.685 137 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 137 T C 1.265 175.955 174.700 -0.016 0.000 1.034 137 T CA 2.115 64.206 62.100 -0.014 0.000 1.149 137 T CB -0.078 68.787 68.868 -0.005 0.000 0.860 137 T HN 0.458 nan 8.240 nan 0.000 0.449 138 E N 1.347 121.535 120.200 -0.020 0.000 2.049 138 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 138 E C 2.440 179.025 176.600 -0.026 0.000 1.007 138 E CA 1.397 57.785 56.400 -0.019 0.000 0.809 138 E CB -0.783 28.904 29.700 -0.021 0.000 0.749 138 E HN 0.528 nan 8.360 nan 0.000 0.450 139 A N 0.455 123.249 122.820 -0.042 0.000 1.908 139 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 139 A C 2.260 179.815 177.584 -0.049 0.000 1.181 139 A CA 1.440 53.441 52.037 -0.059 0.000 0.627 139 A CB -0.750 18.192 19.000 -0.097 0.000 0.818 139 A HN 0.231 nan 8.150 nan 0.000 0.445 140 L N -0.606 120.595 121.223 -0.037 0.000 2.201 140 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 140 L C 1.862 178.737 176.870 0.008 0.000 1.105 140 L CA 1.024 55.860 54.840 -0.006 0.000 0.775 140 L CB -0.493 41.571 42.059 0.008 0.000 0.913 140 L HN 0.310 nan 8.230 nan 0.000 0.440 141 D N 0.269 120.670 120.400 0.001 0.000 2.117 141 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 141 D C 2.266 178.571 176.300 0.009 0.000 0.982 141 D CA 1.452 55.456 54.000 0.008 0.000 0.828 141 D CB -0.027 40.775 40.800 0.003 0.000 0.967 141 D HN 0.282 nan 8.370 nan 0.000 0.464 142 A N 0.970 123.791 122.820 0.001 0.000 1.877 142 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 142 A C 2.170 179.761 177.584 0.013 0.000 1.186 142 A CA 1.087 53.125 52.037 0.003 0.000 0.620 142 A CB -0.799 18.196 19.000 -0.007 0.000 0.822 142 A HN 0.234 nan 8.150 nan 0.000 0.443 143 L N 0.232 121.463 121.223 0.012 0.000 2.012 143 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 143 L C 2.315 179.216 176.870 0.052 0.000 1.073 143 L CA 2.798 57.659 54.840 0.035 0.000 0.748 143 L CB -0.722 41.355 42.059 0.031 0.000 0.891 143 L HN 0.632 nan 8.230 nan 0.000 0.431 144 E N -0.621 119.605 120.200 0.044 0.000 2.058 144 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 144 E C 2.057 178.683 176.600 0.042 0.000 0.997 144 E CA 1.313 57.740 56.400 0.046 0.000 0.801 144 E CB -0.225 29.498 29.700 0.038 0.000 0.746 144 E HN 0.612 nan 8.360 nan 0.000 0.450 145 A N 1.207 124.047 122.820 0.034 0.000 1.933 145 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 145 A C 2.167 179.778 177.584 0.044 0.000 1.175 145 A CA 1.338 53.395 52.037 0.033 0.000 0.628 145 A CB -0.409 18.605 19.000 0.024 0.000 0.814 145 A HN 0.193 nan 8.150 nan 0.000 0.444 146 R N -0.315 120.213 120.500 0.047 0.000 2.075 146 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 146 R C 2.234 178.590 176.300 0.094 0.000 1.126 146 R CA 1.594 57.728 56.100 0.057 0.000 0.963 146 R CB -0.818 29.497 30.300 0.024 0.000 0.858 146 R HN 0.603 nan 8.270 nan 0.000 0.435 147 V N 0.183 120.153 119.914 0.093 0.000 2.295 147 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 147 V C 1.577 177.725 176.094 0.090 0.000 1.049 147 V CA 1.839 64.206 62.300 0.111 0.000 1.024 147 V CB -0.582 31.303 31.823 0.102 0.000 0.648 147 V HN 0.165 nan 8.190 nan 0.000 0.447 148 N N 1.572 120.309 118.700 0.062 0.000 2.309 148 N HA 0.040 4.780 4.740 -0.000 0.000 0.182 148 N C 1.773 177.309 175.510 0.044 0.000 1.018 148 N CA 1.740 54.814 53.050 0.040 0.000 0.876 148 N CB -0.456 38.046 38.487 0.025 0.000 0.972 148 N HN 0.683 nan 8.380 nan 0.000 0.434 149 A N 0.235 123.093 122.820 0.065 0.000 2.206 149 A HA 0.180 4.500 4.320 -0.000 0.000 0.211 149 A C 2.142 179.783 177.584 0.094 0.000 1.158 149 A CA 1.030 53.106 52.037 0.064 0.000 0.761 149 A CB -0.582 18.466 19.000 0.080 0.000 0.801 149 A HN 0.304 nan 8.150 nan 0.000 0.473 150 G N -0.795 108.096 108.800 0.151 0.000 2.572 150 G HA2 0.036 3.996 3.960 -0.000 0.000 0.216 150 G HA3 0.036 3.996 3.960 -0.000 0.000 0.216 150 G C 0.941 175.913 174.900 0.119 0.000 1.133 150 G CA 0.757 45.995 45.100 0.230 0.000 0.791 150 G HN 0.472 nan 8.290 nan 0.000 0.538 151 S N 0.750 116.474 115.700 0.041 0.000 3.024 151 S HA 0.354 4.824 4.470 -0.000 0.000 0.316 151 S C 0.129 174.671 174.600 -0.097 0.000 1.197 151 S CA -0.178 58.019 58.200 -0.005 0.000 1.097 151 S CB -0.256 62.933 63.200 -0.019 0.000 1.471 151 S HN 0.474 nan 8.310 nan 0.000 0.543 152 Q N 1.729 121.420 119.800 -0.182 0.000 2.484 152 Q HA 0.529 4.869 4.340 -0.000 0.000 0.285 152 Q C -1.482 174.177 176.000 -0.568 0.000 1.097 152 Q CA -1.084 54.422 55.803 -0.495 0.000 0.802 152 Q CB 1.739 29.902 28.738 -0.959 0.000 1.444 152 Q HN 0.515 nan 8.270 nan 0.000 0.429 153 L N 1.421 122.309 121.223 -0.559 0.000 2.264 153 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 153 L C -1.758 174.791 176.870 -0.536 0.000 1.044 153 L CA 0.191 54.821 54.840 -0.351 0.000 0.807 153 L CB 0.238 42.181 42.059 -0.194 0.000 1.192 153 L HN 0.428 nan 8.230 nan 0.000 0.425 154 F N 3.701 123.612 119.950 -0.065 0.000 2.458 154 F HA 0.378 4.905 4.527 -0.000 0.000 0.336 154 F C 1.433 177.196 175.800 -0.063 0.000 1.114 154 F CA -0.457 57.488 58.000 -0.093 0.000 0.987 154 F CB 1.394 40.301 39.000 -0.154 0.000 1.130 154 F HN 0.600 nan 8.300 nan 0.000 0.458 155 E N 1.429 121.687 120.200 0.098 0.000 2.086 155 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 155 E C 0.047 176.676 176.600 0.049 0.000 1.012 155 E CA 1.910 58.339 56.400 0.049 0.000 0.812 155 E CB 0.130 29.850 29.700 0.032 0.000 0.743 155 E HN 0.842 nan 8.360 nan 0.000 0.453 156 D N -2.745 117.686 120.400 0.051 0.000 2.792 156 D HA -0.037 4.603 4.640 -0.000 0.000 0.335 156 D C 0.900 177.179 176.300 -0.035 0.000 1.353 156 D CA -0.568 53.440 54.000 0.013 0.000 0.839 156 D CB -0.079 40.724 40.800 0.004 0.000 1.396 156 D HN 0.018 nan 8.370 nan 0.000 0.479 157 I N 0.347 120.882 120.570 -0.059 0.000 2.361 157 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 157 I C 1.659 177.706 176.117 -0.117 0.000 1.133 157 I CA 1.147 62.378 61.300 -0.114 0.000 1.413 157 I CB -0.013 37.939 38.000 -0.079 0.000 1.073 157 I HN 0.192 nan 8.210 nan 0.000 0.424 158 K N 1.193 121.553 120.400 -0.066 0.000 2.097 158 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 158 K C 2.108 178.678 176.600 -0.051 0.000 1.050 158 K CA 1.428 57.684 56.287 -0.053 0.000 0.938 158 K CB -0.785 31.699 32.500 -0.027 0.000 0.718 158 K HN 0.403 nan 8.250 nan 0.000 0.442 159 A N 1.359 124.160 122.820 -0.031 0.000 1.930 159 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 159 A C 2.539 180.080 177.584 -0.071 0.000 1.175 159 A CA 1.421 53.470 52.037 0.019 0.000 0.627 159 A CB -0.667 18.395 19.000 0.103 0.000 0.815 159 A HN 0.048 nan 8.150 nan 0.000 0.443 160 V N 0.249 119.991 119.914 -0.287 0.000 2.295 160 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 160 V C 2.390 178.276 176.094 -0.347 0.000 1.049 160 V CA 2.294 64.187 62.300 -0.679 0.000 1.024 160 V CB -0.917 30.353 31.823 -0.923 0.000 0.648 160 V HN 0.630 nan 8.190 nan 0.000 0.447 161 E N 0.255 120.323 120.200 -0.220 0.000 2.118 161 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 161 E C 2.309 178.860 176.600 -0.082 0.000 0.992 161 E CA 1.345 57.665 56.400 -0.134 0.000 0.804 161 E CB -0.306 29.334 29.700 -0.100 0.000 0.741 161 E HN 0.618 nan 8.360 nan 0.000 0.458 162 A N 0.786 123.579 122.820 -0.045 0.000 1.930 162 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 162 A C 2.024 179.623 177.584 0.024 0.000 1.175 162 A CA 1.231 53.265 52.037 -0.004 0.000 0.627 162 A CB -0.664 18.351 19.000 0.025 0.000 0.815 162 A HN 0.422 nan 8.150 nan 0.000 0.443 163 Y N 0.678 120.929 120.300 -0.082 0.000 2.145 163 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 163 Y C 1.851 177.721 175.900 -0.050 0.000 1.145 163 Y CA 1.864 59.941 58.100 -0.037 0.000 1.148 163 Y CB -0.463 37.967 38.460 -0.050 0.000 0.981 163 Y HN 0.190 nan 8.280 nan 0.000 0.507 164 L N 0.100 121.124 121.223 -0.333 0.000 2.046 164 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 164 L C 2.855 179.641 176.870 -0.141 0.000 1.077 164 L CA 1.171 55.839 54.840 -0.287 0.000 0.747 164 L CB -1.067 40.956 42.059 -0.060 0.000 0.896 164 L HN 0.375 nan 8.230 nan 0.000 0.432 165 A N 0.387 123.143 122.820 -0.107 0.000 1.908 165 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 165 A C 2.398 179.927 177.584 -0.091 0.000 1.181 165 A CA 1.877 53.873 52.037 -0.068 0.000 0.627 165 A CB -1.293 17.675 19.000 -0.052 0.000 0.818 165 A HN 0.450 nan 8.150 nan 0.000 0.445 166 G N -0.955 107.769 108.800 -0.127 0.000 2.422 166 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 166 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 166 G C 1.710 176.486 174.900 -0.207 0.000 1.140 166 G CA 0.979 46.005 45.100 -0.123 0.000 0.775 166 G HN 0.576 nan 8.290 nan 0.000 0.545 167 R N -0.830 119.435 120.500 -0.393 0.000 2.119 167 R HA 0.062 4.402 4.340 -0.000 0.000 0.222 167 R C -0.006 175.889 176.300 -0.675 0.000 1.088 167 R CA 0.548 56.278 56.100 -0.617 0.000 0.984 167 R CB -0.049 29.647 30.300 -1.006 0.000 0.884 167 R HN 0.402 nan 8.270 nan 0.000 0.447 168 Y N 0.250 120.412 120.300 -0.230 0.000 2.658 168 Y HA 0.341 4.891 4.550 -0.000 0.000 0.362 168 Y C -1.824 173.979 175.900 -0.162 0.000 1.017 168 Y CA -2.381 55.564 58.100 -0.258 0.000 1.134 168 Y CB 1.581 39.751 38.460 -0.484 0.000 1.144 168 Y HN 0.088 nan 8.280 nan 0.000 0.655 169 P HA -0.196 nan 4.420 nan 0.000 0.217 169 P C 0.506 177.823 177.300 0.029 0.000 1.148 169 P CA 1.573 64.680 63.100 0.013 0.000 0.828 169 P CB 0.537 32.242 31.700 0.010 0.000 0.783 170 N N -0.435 118.304 118.700 0.065 0.000 2.422 170 N HA 0.067 4.807 4.740 -0.000 0.000 0.181 170 N C 0.970 176.502 175.510 0.035 0.000 1.080 170 N CA 0.171 53.261 53.050 0.066 0.000 0.893 170 N CB 0.080 38.638 38.487 0.119 0.000 0.973 170 N HN 0.286 nan 8.380 nan 0.000 0.456 171 I N 2.792 123.358 120.570 -0.006 0.000 2.556 171 I HA 0.091 4.261 4.170 -0.000 0.000 0.284 171 I C -1.961 174.123 176.117 -0.056 0.000 1.114 171 I CA -1.508 59.753 61.300 -0.066 0.000 1.418 171 I CB 0.575 38.459 38.000 -0.194 0.000 1.394 171 I HN -0.282 nan 8.210 nan 0.000 0.552 172 P HA -0.015 nan 4.420 nan 0.000 0.267 172 P C 0.357 177.623 177.300 -0.057 0.000 1.200 172 P CA 0.038 63.111 63.100 -0.044 0.000 0.772 172 P CB 0.787 32.463 31.700 -0.039 0.000 0.855 173 A N 3.420 126.214 122.820 -0.045 0.000 1.892 173 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 173 A C 1.736 179.286 177.584 -0.057 0.000 1.188 173 A CA 2.561 54.569 52.037 -0.048 0.000 0.631 173 A CB -1.660 17.318 19.000 -0.036 0.000 0.822 173 A HN 0.722 nan 8.150 nan 0.000 0.447 174 D N 0.218 120.587 120.400 -0.052 0.000 2.123 174 D HA -0.032 4.608 4.640 -0.000 0.000 0.196 174 D C 1.771 178.025 176.300 -0.076 0.000 0.992 174 D CA 1.615 55.582 54.000 -0.056 0.000 0.833 174 D CB -0.496 40.277 40.800 -0.045 0.000 0.954 174 D HN 0.437 nan 8.370 nan 0.000 0.455 175 A N 0.481 123.247 122.820 -0.089 0.000 1.930 175 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 175 A C 2.269 179.768 177.584 -0.142 0.000 1.175 175 A CA 0.888 52.851 52.037 -0.123 0.000 0.627 175 A CB -0.562 18.356 19.000 -0.136 0.000 0.815 175 A HN 0.213 nan 8.150 nan 0.000 0.443 176 I N -0.111 120.383 120.570 -0.126 0.000 2.179 176 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 176 I C 2.557 178.614 176.117 -0.101 0.000 1.088 176 I CA 1.926 63.152 61.300 -0.123 0.000 1.357 176 I CB -1.157 36.787 38.000 -0.093 0.000 1.051 176 I HN 0.482 nan 8.210 nan 0.000 0.409 177 R N 1.163 121.611 120.500 -0.086 0.000 2.091 177 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 177 R C 2.371 178.627 176.300 -0.073 0.000 1.136 177 R CA 1.475 57.530 56.100 -0.075 0.000 0.959 177 R CB -0.273 29.989 30.300 -0.064 0.000 0.856 177 R HN 0.262 nan 8.270 nan 0.000 0.437 178 I N 0.598 121.115 120.570 -0.088 0.000 2.151 178 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 178 I C 2.494 178.560 176.117 -0.084 0.000 1.080 178 I CA 1.630 62.873 61.300 -0.096 0.000 1.339 178 I CB -0.291 37.633 38.000 -0.126 0.000 1.039 178 I HN 0.271 nan 8.210 nan 0.000 0.409 179 R N 0.482 120.925 120.500 -0.096 0.000 2.120 179 R HA -0.113 4.226 4.340 -0.000 0.000 0.234 179 R C 2.375 178.710 176.300 0.060 0.000 1.123 179 R CA 1.323 57.388 56.100 -0.058 0.000 0.975 179 R CB -0.361 29.873 30.300 -0.111 0.000 0.866 179 R HN 0.392 nan 8.270 nan 0.000 0.446 180 A N 1.455 124.283 122.820 0.013 0.000 1.872 180 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 180 A C 1.856 179.477 177.584 0.062 0.000 1.187 180 A CA 1.150 53.188 52.037 0.002 0.000 0.614 180 A CB -0.209 18.722 19.000 -0.115 0.000 0.826 180 A HN 0.287 nan 8.150 nan 0.000 0.442 181 E N 0.323 120.530 120.200 0.011 0.000 2.152 181 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 181 E C 2.192 178.812 176.600 0.033 0.000 0.983 181 E CA 1.375 57.782 56.400 0.013 0.000 0.818 181 E CB -0.143 29.544 29.700 -0.022 0.000 0.758 181 E HN 0.760 nan 8.360 nan 0.000 0.467 182 S N -0.356 115.354 115.700 0.018 0.000 2.486 182 S HA 0.060 4.530 4.470 -0.000 0.000 0.220 182 S C 1.953 176.548 174.600 -0.009 0.000 1.011 182 S CA 0.365 58.559 58.200 -0.010 0.000 0.921 182 S CB 0.427 63.592 63.200 -0.059 0.000 0.785 182 S HN 0.235 nan 8.310 nan 0.000 0.517 183 G N -0.512 108.308 108.800 0.033 0.000 2.939 183 G HA2 0.358 4.318 3.960 -0.000 0.000 0.210 183 G HA3 0.358 4.318 3.960 -0.000 0.000 0.210 183 G C -0.176 174.478 174.900 -0.411 0.000 1.160 183 G CA -0.122 44.886 45.100 -0.153 0.000 0.770 183 G HN 0.462 nan 8.290 nan 0.000 0.543 184 Y N -0.214 120.080 120.300 -0.011 0.000 2.587 184 Y HA 0.552 5.102 4.550 -0.000 0.000 0.337 184 Y C 0.178 176.085 175.900 0.011 0.000 1.065 184 Y CA -1.304 56.801 58.100 0.008 0.000 1.126 184 Y CB 1.568 40.028 38.460 -0.000 0.000 1.279 184 Y HN 0.150 nan 8.280 nan 0.000 0.489 185 Q N 0.670 120.560 119.800 0.150 0.000 2.394 185 Q HA 0.661 5.001 4.340 -0.000 0.000 0.273 185 Q C -3.159 172.902 176.000 0.102 0.000 1.089 185 Q CA -2.601 53.257 55.803 0.091 0.000 0.812 185 Q CB 2.590 31.355 28.738 0.045 0.000 1.353 185 Q HN 0.222 nan 8.270 nan 0.000 0.438 186 P HA 0.189 nan 4.420 nan 0.000 0.276 186 P C -1.081 176.248 177.300 0.049 0.000 1.243 186 P CA -0.078 63.057 63.100 0.059 0.000 0.768 186 P CB 1.027 32.752 31.700 0.041 0.000 0.856 187 V N 2.570 122.513 119.914 0.049 0.000 3.182 187 V HA 0.263 4.383 4.120 -0.000 0.000 0.308 187 V C -0.556 175.553 176.094 0.025 0.000 1.240 187 V CA -0.800 61.520 62.300 0.035 0.000 1.063 187 V CB 2.300 34.146 31.823 0.038 0.000 1.076 187 V HN 0.316 nan 8.190 nan 0.000 0.446 188 D N 1.871 122.280 120.400 0.014 0.000 2.434 188 D HA 0.435 5.075 4.640 -0.000 0.000 0.252 188 D C 0.985 177.287 176.300 0.004 0.000 1.185 188 D CA 1.933 55.938 54.000 0.008 0.000 0.886 188 D CB 0.777 41.578 40.800 0.002 0.000 1.148 188 D HN 1.059 nan 8.370 nan 0.000 0.483 189 G N 1.221 110.023 108.800 0.005 0.000 2.194 189 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.236 189 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.236 189 G C 0.783 175.690 174.900 0.011 0.000 0.987 189 G CA 0.117 45.217 45.100 -0.000 0.000 0.635 189 G HN 1.190 nan 8.290 nan 0.000 0.520 190 G N -1.185 107.631 108.800 0.025 0.000 2.113 190 G HA2 0.382 4.342 3.960 -0.000 0.000 0.082 190 G HA3 0.382 4.342 3.960 -0.000 0.000 0.082 190 G C -1.332 173.612 174.900 0.074 0.000 1.155 190 G CA 0.117 45.244 45.100 0.045 0.000 1.241 190 G HN 1.175 nan 8.290 nan 0.000 0.453 191 L N 0.843 122.139 121.223 0.122 0.000 2.341 191 L HA 0.940 5.280 4.340 -0.000 0.000 0.267 191 L C 0.403 177.455 176.870 0.304 0.000 1.009 191 L CA -0.635 54.321 54.840 0.194 0.000 0.819 191 L CB 1.912 44.075 42.059 0.172 0.000 1.323 191 L HN 0.765 nan 8.230 nan 0.000 0.425 192 R N 1.587 122.286 120.500 0.332 0.000 2.774 192 R HA 0.577 4.917 4.340 -0.000 0.000 0.272 192 R C -2.642 173.816 176.300 0.263 0.000 1.000 192 R CA -1.667 54.626 56.100 0.321 0.000 0.906 192 R CB 2.599 32.972 30.300 0.123 0.000 1.227 192 R HN 0.366 nan 8.270 nan 0.000 0.468 193 P HA 0.062 nan 4.420 nan 0.000 0.271 193 P C 0.231 177.419 177.300 -0.187 0.000 1.218 193 P CA -0.002 62.890 63.100 -0.346 0.000 0.780 193 P CB 0.841 32.378 31.700 -0.272 0.000 0.901 194 L N 1.287 122.373 121.223 -0.228 0.000 2.109 194 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 194 L C 1.560 178.369 176.870 -0.102 0.000 1.086 194 L CA 0.726 55.498 54.840 -0.113 0.000 0.760 194 L CB -0.799 41.206 42.059 -0.090 0.000 0.910 194 L HN 0.404 nan 8.230 nan 0.000 0.437 195 A N 0.282 123.017 122.820 -0.142 0.000 2.565 195 A HA 0.049 4.369 4.320 -0.000 0.000 0.237 195 A C 0.635 178.133 177.584 -0.143 0.000 1.053 195 A CA 0.297 52.236 52.037 -0.163 0.000 0.755 195 A CB 0.076 18.945 19.000 -0.218 0.000 0.980 195 A HN 0.208 nan 8.150 nan 0.000 0.506 196 S N 1.876 117.484 115.700 -0.153 0.000 2.488 196 S HA 0.216 4.686 4.470 -0.000 0.000 0.278 196 S C 1.550 176.056 174.600 -0.156 0.000 1.259 196 S CA -0.036 58.089 58.200 -0.125 0.000 1.061 196 S CB 0.169 63.302 63.200 -0.110 0.000 0.910 196 S HN 1.481 nan 8.310 nan 0.000 0.491 197 S N 5.217 120.855 115.700 -0.104 0.000 2.382 197 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 197 S C 2.060 176.596 174.600 -0.106 0.000 1.027 197 S CA 0.901 59.047 58.200 -0.089 0.000 0.991 197 S CB -0.868 62.300 63.200 -0.053 0.000 0.823 197 S HN 0.979 nan 8.310 nan 0.000 0.469 198 A N 2.646 125.404 122.820 -0.104 0.000 1.902 198 A HA 0.450 4.770 4.320 -0.000 0.000 0.217 198 A C 1.669 179.130 177.584 -0.205 0.000 1.181 198 A CA 1.075 53.053 52.037 -0.099 0.000 0.623 198 A CB -1.440 17.530 19.000 -0.050 0.000 0.818 198 A HN 0.922 nan 8.150 nan 0.000 0.443 202 Q N 0.319 120.106 119.800 -0.021 0.000 2.124 202 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 202 Q C 1.823 177.897 176.000 0.123 0.000 0.977 202 Q CA 2.074 57.913 55.803 0.059 0.000 0.850 202 Q CB -0.218 28.586 28.738 0.109 0.000 0.901 202 Q HN 0.699 nan 8.270 nan 0.000 0.429 203 T N 0.746 115.361 114.554 0.101 0.000 2.777 203 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 203 T C 1.918 176.690 174.700 0.119 0.000 1.040 203 T CA 1.101 63.322 62.100 0.202 0.000 1.141 203 T CB -0.265 68.744 68.868 0.236 0.000 0.868 203 T HN 0.381 nan 8.240 nan 0.000 0.444 204 A N 1.807 124.676 122.820 0.082 0.000 1.883 204 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 204 A C 2.300 179.930 177.584 0.076 0.000 1.186 204 A CA 1.872 53.954 52.037 0.076 0.000 0.624 204 A CB -0.607 18.430 19.000 0.061 0.000 0.822 204 A HN 0.418 nan 8.150 nan 0.000 0.444 205 R N -0.679 119.863 120.500 0.071 0.000 2.081 205 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 205 R C 2.208 178.555 176.300 0.078 0.000 1.131 205 R CA 1.496 57.637 56.100 0.067 0.000 0.960 205 R CB -0.658 29.679 30.300 0.061 0.000 0.856 205 R HN 0.461 nan 8.270 nan 0.000 0.436 206 G N 0.702 109.561 108.800 0.098 0.000 2.471 206 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 206 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 206 G C 1.366 176.315 174.900 0.082 0.000 1.125 206 G CA 0.229 45.389 45.100 0.101 0.000 0.775 206 G HN 0.251 nan 8.290 nan 0.000 0.548 207 L N -0.376 120.896 121.223 0.082 0.000 2.456 207 L HA 0.042 4.382 4.340 -0.000 0.000 0.224 207 L C 2.829 179.804 176.870 0.175 0.000 1.148 207 L CA 0.391 55.296 54.840 0.109 0.000 0.825 207 L CB -0.122 42.022 42.059 0.143 0.000 0.937 207 L HN 0.196 nan 8.230 nan 0.000 0.450 208 R N -0.238 120.328 120.500 0.110 0.000 2.275 208 R HA 0.008 4.348 4.340 -0.000 0.000 0.199 208 R C 1.178 177.517 176.300 0.065 0.000 0.989 208 R CA 0.187 56.336 56.100 0.082 0.000 1.016 208 R CB -0.024 30.309 30.300 0.055 0.000 0.918 208 R HN 0.330 nan 8.270 nan 0.000 0.473 209 S N 1.004 116.745 115.700 0.068 0.000 2.566 209 S HA -0.069 4.401 4.470 -0.000 0.000 0.280 209 S C -0.036 174.586 174.600 0.036 0.000 1.343 209 S CA -0.831 57.397 58.200 0.046 0.000 1.036 209 S CB 0.962 64.189 63.200 0.044 0.000 0.866 209 S HN 0.081 nan 8.310 nan 0.000 0.526 210 D N 0.532 120.937 120.400 0.009 0.000 2.434 210 D HA 0.087 4.727 4.640 -0.000 0.000 0.252 210 D C 0.314 176.602 176.300 -0.020 0.000 1.185 210 D CA -0.236 53.748 54.000 -0.026 0.000 0.886 210 D CB 0.443 41.224 40.800 -0.030 0.000 1.148 210 D HN 0.467 nan 8.370 nan 0.000 0.483 211 L N 4.857 126.051 121.223 -0.049 0.000 2.640 211 L HA 0.158 4.498 4.340 -0.000 0.000 0.230 211 L C 1.569 178.421 176.870 -0.029 0.000 1.123 211 L CA 0.342 55.187 54.840 0.008 0.000 0.900 211 L CB 0.200 42.312 42.059 0.088 0.000 1.146 211 L HN 0.446 nan 8.230 nan 0.000 0.484 212 V N 1.212 121.035 119.914 -0.152 0.000 2.252 212 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 212 V C -0.093 176.001 176.094 -0.000 0.000 1.056 212 V CA 2.353 64.566 62.300 -0.146 0.000 1.022 212 V CB -1.594 30.127 31.823 -0.170 0.000 0.641 212 V HN 0.344 nan 8.190 nan 0.000 0.445 213 P HA -0.233 nan 4.420 nan 0.000 0.216 213 P C 1.720 179.036 177.300 0.028 0.000 1.157 213 P CA 2.353 65.460 63.100 0.012 0.000 0.880 213 P CB -0.203 31.495 31.700 -0.003 0.000 0.791 214 A N -1.798 121.048 122.820 0.044 0.000 1.877 214 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 214 A C 2.174 179.777 177.584 0.032 0.000 1.186 214 A CA 1.605 53.657 52.037 0.025 0.000 0.620 214 A CB -1.953 17.069 19.000 0.037 0.000 0.822 214 A HN 0.126 nan 8.150 nan 0.000 0.443 215 Y N -0.403 119.878 120.300 -0.032 0.000 2.200 215 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 215 Y C 2.612 178.507 175.900 -0.008 0.000 1.137 215 Y CA 1.834 59.924 58.100 -0.017 0.000 1.163 215 Y CB -0.272 38.178 38.460 -0.017 0.000 0.988 215 Y HN 0.313 nan 8.280 nan 0.000 0.518 216 R N 0.302 120.887 120.500 0.143 0.000 2.096 216 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 216 R C 0.934 177.256 176.300 0.038 0.000 1.127 216 R CA 2.031 58.180 56.100 0.082 0.000 0.968 216 R CB -0.142 30.194 30.300 0.060 0.000 0.861 216 R HN 0.294 nan 8.270 nan 0.000 0.440 217 D N 0.550 120.958 120.400 0.014 0.000 2.327 217 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 217 D C 0.478 176.759 176.300 -0.031 0.000 0.989 217 D CA 0.405 54.398 54.000 -0.012 0.000 0.873 217 D CB 0.108 40.893 40.800 -0.024 0.000 0.955 217 D HN 0.153 nan 8.370 nan 0.000 0.515 218 V N 1.633 121.515 119.914 -0.053 0.000 2.584 218 V HA 0.026 4.146 4.120 -0.000 0.000 0.303 218 V C 1.482 177.550 176.094 -0.043 0.000 1.035 218 V CA 0.628 62.884 62.300 -0.073 0.000 1.172 218 V CB 0.108 31.852 31.823 -0.132 0.000 0.896 218 V HN 0.133 nan 8.190 nan 0.000 0.486 219 T N 0.533 115.066 114.554 -0.035 0.000 3.044 219 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 219 T C 0.684 175.376 174.700 -0.013 0.000 1.081 219 T CA -0.243 61.846 62.100 -0.017 0.000 1.040 219 T CB 0.134 68.995 68.868 -0.012 0.000 0.962 219 T HN 0.630 nan 8.240 nan 0.000 0.506 220 K N 2.383 122.770 120.400 -0.022 0.000 2.087 220 K HA 0.515 4.835 4.320 -0.000 0.000 0.255 220 K C -2.857 173.743 176.600 0.000 0.000 0.988 220 K CA -2.981 53.294 56.287 -0.018 0.000 0.915 220 K CB 0.122 32.603 32.500 -0.031 0.000 1.043 220 K HN 0.065 nan 8.250 nan 0.000 0.457 221 P HA 0.060 nan 4.420 nan 0.000 0.265 221 P C -0.848 176.578 177.300 0.211 0.000 1.193 221 P CA -0.108 63.065 63.100 0.121 0.000 0.765 221 P CB 0.478 32.217 31.700 0.066 0.000 0.823 222 V N 4.338 124.367 119.914 0.192 0.000 2.569 222 V HA 0.263 4.383 4.120 -0.000 0.000 0.301 222 V C -0.471 175.533 176.094 -0.151 0.000 1.044 222 V CA -0.662 61.658 62.300 0.034 0.000 0.874 222 V CB 1.919 33.678 31.823 -0.106 0.000 1.002 222 V HN 0.340 nan 8.190 nan 0.000 0.424 223 L N 6.660 127.568 121.223 -0.524 0.000 2.255 223 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 223 L C -0.375 176.303 176.870 -0.319 0.000 1.046 223 L CA 0.313 54.703 54.840 -0.750 0.000 0.816 223 L CB 0.732 41.885 42.059 -1.511 0.000 1.197 223 L HN 0.548 nan 8.230 nan 0.000 0.427 224 I N 5.987 126.464 120.570 -0.155 0.000 2.352 224 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 224 I C -0.567 175.524 176.117 -0.042 0.000 1.036 224 I CA -0.493 60.793 61.300 -0.023 0.000 1.336 224 I CB 1.185 39.225 38.000 0.067 0.000 1.407 224 I HN 0.283 nan 8.210 nan 0.000 0.497 225 V N 7.415 127.321 119.914 -0.014 0.000 2.409 225 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 225 V C -0.023 176.085 176.094 0.023 0.000 1.020 225 V CA -0.675 61.618 62.300 -0.012 0.000 0.848 225 V CB 1.683 33.493 31.823 -0.022 0.000 0.990 225 V HN 0.694 nan 8.190 nan 0.000 0.430 226 R N 2.806 123.315 120.500 0.014 0.000 2.670 226 R HA 0.699 5.039 4.340 -0.000 0.000 0.289 226 R C 0.100 176.408 176.300 0.014 0.000 0.965 226 R CA -0.491 55.623 56.100 0.023 0.000 0.899 226 R CB 2.003 32.311 30.300 0.013 0.000 1.173 226 R HN 0.872 nan 8.270 nan 0.000 0.456 227 G N 1.630 110.442 108.800 0.021 0.000 2.355 227 G HA2 0.015 3.975 3.960 -0.000 0.000 0.276 227 G HA3 0.015 3.975 3.960 -0.000 0.000 0.276 227 G C 0.506 175.415 174.900 0.016 0.000 1.198 227 G CA -0.370 44.739 45.100 0.015 0.000 0.876 227 G HN 0.953 nan 8.290 nan 0.000 0.478 228 E N 1.603 121.811 120.200 0.013 0.000 2.136 228 E HA -0.238 4.111 4.350 -0.000 0.000 0.202 228 E C 1.728 178.335 176.600 0.011 0.000 1.019 228 E CA 1.770 58.176 56.400 0.010 0.000 0.819 228 E CB 0.050 29.756 29.700 0.010 0.000 0.739 228 E HN 0.498 nan 8.360 nan 0.000 0.458 229 S N 0.002 115.714 115.700 0.020 0.000 2.526 229 S HA 0.221 4.691 4.470 -0.000 0.000 0.245 229 S C -0.035 174.583 174.600 0.029 0.000 1.103 229 S CA -0.426 57.787 58.200 0.022 0.000 1.095 229 S CB 0.798 64.015 63.200 0.028 0.000 0.826 229 S HN 0.148 nan 8.310 nan 0.000 0.468 230 S N 1.246 116.960 115.700 0.025 0.000 2.533 230 S HA 0.267 4.737 4.470 -0.000 0.000 0.282 230 S C 0.922 175.519 174.600 -0.006 0.000 1.304 230 S CA -0.395 57.822 58.200 0.029 0.000 1.063 230 S CB 0.567 63.794 63.200 0.045 0.000 0.881 230 S HN 0.578 nan 8.310 nan 0.000 0.493 231 K N 3.741 124.129 120.400 -0.019 0.000 2.379 231 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 231 K C 1.397 177.932 176.600 -0.108 0.000 1.031 231 K CA -0.085 56.174 56.287 -0.045 0.000 1.037 231 K CB 0.030 32.519 32.500 -0.018 0.000 0.824 231 K HN 0.500 nan 8.250 nan 0.000 0.516 232 L N 0.819 121.930 121.223 -0.186 0.000 2.130 232 L HA 0.098 4.438 4.340 -0.000 0.000 0.200 232 L C 0.369 177.102 176.870 -0.229 0.000 1.075 232 L CA 1.246 55.915 54.840 -0.285 0.000 0.768 232 L CB 0.310 42.009 42.059 -0.600 0.000 0.933 232 L HN -0.216 nan 8.230 nan 0.000 0.451 233 V N 2.089 121.907 119.914 -0.159 0.000 2.304 233 V HA 0.199 4.319 4.120 -0.000 0.000 0.269 233 V C 0.583 176.629 176.094 -0.080 0.000 1.036 233 V CA -0.440 61.779 62.300 -0.134 0.000 0.840 233 V CB 0.775 32.548 31.823 -0.084 0.000 1.036 233 V HN 0.490 nan 8.190 nan 0.000 0.466 234 S N 4.538 120.188 115.700 -0.083 0.000 2.614 234 S HA 0.496 4.966 4.470 -0.000 0.000 0.265 234 S C 1.468 176.038 174.600 -0.048 0.000 1.303 234 S CA 0.096 58.261 58.200 -0.058 0.000 1.000 234 S CB 1.663 64.828 63.200 -0.058 0.000 0.935 234 S HN 0.894 nan 8.310 nan 0.000 0.551 235 A N 1.669 124.466 122.820 -0.039 0.000 1.972 235 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 235 A C 2.356 179.912 177.584 -0.047 0.000 1.169 235 A CA 1.674 53.690 52.037 -0.035 0.000 0.635 235 A CB -1.608 17.375 19.000 -0.028 0.000 0.810 235 A HN 1.336 nan 8.150 nan 0.000 0.446 236 A N -0.144 122.643 122.820 -0.055 0.000 1.898 236 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 236 A C 2.478 180.007 177.584 -0.091 0.000 1.181 236 A CA 1.882 53.875 52.037 -0.073 0.000 0.620 236 A CB -0.917 18.040 19.000 -0.071 0.000 0.819 236 A HN 1.005 nan 8.150 nan 0.000 0.442 237 A N -0.499 122.280 122.820 -0.068 0.000 1.930 237 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 237 A C 2.125 179.692 177.584 -0.028 0.000 1.175 237 A CA 1.681 53.696 52.037 -0.037 0.000 0.627 237 A CB -0.562 18.413 19.000 -0.042 0.000 0.815 237 A HN 0.689 nan 8.150 nan 0.000 0.443 238 L N -0.241 120.956 121.223 -0.042 0.000 2.027 238 L HA 0.002 4.342 4.340 -0.000 0.000 0.206 238 L C 2.640 179.490 176.870 -0.034 0.000 1.074 238 L CA 2.164 56.986 54.840 -0.030 0.000 0.745 238 L CB -0.828 41.217 42.059 -0.024 0.000 0.898 238 L HN 0.320 nan 8.230 nan 0.000 0.433 239 A N -0.387 122.400 122.820 -0.055 0.000 1.908 239 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 239 A C 2.327 179.851 177.584 -0.100 0.000 1.181 239 A CA 2.194 54.192 52.037 -0.066 0.000 0.627 239 A CB -0.567 18.390 19.000 -0.073 0.000 0.818 239 A HN 0.548 nan 8.150 nan 0.000 0.445 240 K N -1.033 119.259 120.400 -0.179 0.000 2.148 240 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 240 K C 2.042 178.552 176.600 -0.150 0.000 1.050 240 K CA 1.600 57.673 56.287 -0.356 0.000 0.942 240 K CB -0.301 31.679 32.500 -0.868 0.000 0.724 240 K HN 0.481 nan 8.250 nan 0.000 0.446 241 T N 0.507 115.084 114.554 0.039 0.000 2.777 241 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 241 T C 2.043 176.794 174.700 0.084 0.000 1.040 241 T CA 1.303 63.483 62.100 0.134 0.000 1.141 241 T CB -0.145 68.728 68.868 0.008 0.000 0.868 241 T HN 0.093 nan 8.240 nan 0.000 0.444 242 S N 0.707 116.429 115.700 0.037 0.000 2.399 242 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 242 S C 2.196 176.813 174.600 0.029 0.000 1.022 242 S CA 0.679 58.900 58.200 0.036 0.000 0.983 242 S CB -0.124 63.084 63.200 0.014 0.000 0.803 242 S HN 0.292 nan 8.310 nan 0.000 0.480 243 R N 0.550 121.053 120.500 0.005 0.000 2.115 243 R HA 0.097 4.437 4.340 -0.000 0.000 0.226 243 R C 2.159 178.479 176.300 0.032 0.000 1.100 243 R CA 0.549 56.648 56.100 -0.001 0.000 0.980 243 R CB -0.899 29.374 30.300 -0.045 0.000 0.875 243 R HN 0.362 nan 8.270 nan 0.000 0.445 244 L N 0.508 121.775 121.223 0.073 0.000 2.044 244 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 244 L C 0.427 177.357 176.870 0.100 0.000 1.075 244 L CA 1.758 56.666 54.840 0.114 0.000 0.747 244 L CB 0.188 42.366 42.059 0.198 0.000 0.903 244 L HN -0.116 nan 8.230 nan 0.000 0.435 245 R N -0.133 120.431 120.500 0.107 0.000 2.585 245 R HA 0.301 4.641 4.340 -0.000 0.000 0.278 245 R C -1.984 174.361 176.300 0.076 0.000 1.663 245 R CA -1.716 54.443 56.100 0.099 0.000 1.592 245 R CB 0.332 30.716 30.300 0.140 0.000 1.200 245 R HN 0.177 nan 8.270 nan 0.000 0.611 246 P HA -0.161 nan 4.420 nan 0.000 0.225 246 P C 0.512 177.837 177.300 0.041 0.000 1.148 246 P CA 1.121 64.245 63.100 0.040 0.000 0.779 246 P CB 0.368 32.085 31.700 0.029 0.000 0.780 247 D N -0.220 120.207 120.400 0.046 0.000 2.289 247 D HA -0.054 4.585 4.640 -0.000 0.000 0.207 247 D C 0.865 177.197 176.300 0.054 0.000 0.966 247 D CA 0.113 54.140 54.000 0.045 0.000 0.868 247 D CB -0.582 40.243 40.800 0.042 0.000 0.943 247 D HN 0.220 nan 8.370 nan 0.000 0.514 248 L N 3.081 124.339 121.223 0.059 0.000 2.418 248 L HA 0.208 4.548 4.340 -0.000 0.000 0.274 248 L C -1.886 175.006 176.870 0.036 0.000 1.135 248 L CA -1.597 53.277 54.840 0.055 0.000 0.870 248 L CB 0.368 42.468 42.059 0.067 0.000 1.154 248 L HN -0.097 nan 8.230 nan 0.000 0.462 249 P HA 0.099 nan 4.420 nan 0.000 0.268 249 P C -0.703 176.567 177.300 -0.050 0.000 1.205 249 P CA -0.132 62.968 63.100 0.000 0.000 0.771 249 P CB 1.492 33.210 31.700 0.029 0.000 0.858 250 V N 3.466 123.363 119.914 -0.028 0.000 2.715 250 V HA 0.430 4.550 4.120 -0.000 0.000 0.310 250 V C 0.117 176.190 176.094 -0.035 0.000 1.054 250 V CA -0.704 61.577 62.300 -0.032 0.000 0.928 250 V CB 2.413 34.233 31.823 -0.006 0.000 1.007 250 V HN 0.309 nan 8.190 nan 0.000 0.437 251 V N 4.167 124.057 119.914 -0.040 0.000 2.569 251 V HA 0.429 4.549 4.120 -0.000 0.000 0.301 251 V C -0.681 175.403 176.094 -0.016 0.000 1.044 251 V CA -0.492 61.790 62.300 -0.029 0.000 0.874 251 V CB 2.170 33.966 31.823 -0.045 0.000 1.002 251 V HN 0.590 nan 8.190 nan 0.000 0.424 252 V N 5.929 125.839 119.914 -0.008 0.000 2.347 252 V HA 0.418 4.538 4.120 -0.000 0.000 0.280 252 V C -0.087 176.007 176.094 0.000 0.000 1.021 252 V CA -0.610 61.688 62.300 -0.003 0.000 0.847 252 V CB 1.957 33.779 31.823 -0.001 0.000 0.990 252 V HN 0.598 nan 8.190 nan 0.000 0.444 253 V N 8.317 128.232 119.914 0.001 0.000 2.368 253 V HA 0.286 4.406 4.120 -0.000 0.000 0.266 253 V C -2.188 173.910 176.094 0.008 0.000 1.045 253 V CA -1.876 60.426 62.300 0.004 0.000 0.899 253 V CB 1.254 33.078 31.823 0.001 0.000 1.006 253 V HN 0.727 nan 8.190 nan 0.000 0.470 254 P HA 0.226 nan 4.420 nan 0.000 0.268 254 P C 1.045 178.353 177.300 0.014 0.000 1.205 254 P CA 0.968 64.074 63.100 0.010 0.000 0.771 254 P CB 0.745 32.451 31.700 0.009 0.000 0.858 255 G N 1.219 110.029 108.800 0.017 0.000 2.196 255 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.268 255 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.268 255 G C 0.329 175.246 174.900 0.028 0.000 0.975 255 G CA 0.183 45.295 45.100 0.021 0.000 0.648 255 G HN 0.868 nan 8.290 nan 0.000 0.538 256 A N 0.248 123.084 122.820 0.026 0.000 2.317 256 A HA 0.705 5.024 4.320 -0.000 0.000 0.327 256 A C 0.381 177.990 177.584 0.043 0.000 1.178 256 A CA 0.341 52.397 52.037 0.033 0.000 0.817 256 A CB 1.026 20.035 19.000 0.015 0.000 1.189 256 A HN 0.551 nan 8.150 nan 0.000 0.489 257 D N 0.436 120.879 120.400 0.072 0.000 2.481 257 D HA 0.081 4.721 4.640 -0.000 0.000 0.283 257 D C 1.055 177.378 176.300 0.038 0.000 1.192 257 D CA 0.078 54.128 54.000 0.082 0.000 1.100 257 D CB -0.428 40.465 40.800 0.154 0.000 1.166 257 D HN 0.577 nan 8.370 nan 0.000 0.584 258 H N -1.297 117.683 119.070 -0.150 0.000 2.390 258 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 258 H C 0.047 175.172 175.328 -0.338 0.000 1.106 258 H CA 1.365 57.226 56.048 -0.311 0.000 1.297 258 H CB -0.537 28.906 29.762 -0.532 0.000 1.375 258 H HN 0.320 nan 8.280 nan 0.000 0.509 259 Y N 0.621 120.928 120.300 0.011 0.000 2.851 259 Y HA 0.147 4.697 4.550 -0.000 0.000 0.369 259 Y C 1.545 177.325 175.900 -0.200 0.000 1.226 259 Y CA -0.281 57.730 58.100 -0.149 0.000 1.949 259 Y CB -0.455 37.981 38.460 -0.039 0.000 2.059 259 Y HN -0.001 nan 8.280 nan 0.000 0.420 260 V N 0.980 120.763 119.914 -0.218 0.000 2.233 260 V HA -0.391 3.729 4.120 -0.000 0.000 0.247 260 V C 1.909 177.936 176.094 -0.113 0.000 1.050 260 V CA 2.542 64.766 62.300 -0.128 0.000 1.010 260 V CB -0.585 31.173 31.823 -0.109 0.000 0.637 260 V HN 0.783 nan 8.190 nan 0.000 0.444 261 N N 0.340 118.931 118.700 -0.181 0.000 2.443 261 N HA -0.189 4.551 4.740 -0.000 0.000 0.184 261 N C 1.537 177.003 175.510 -0.074 0.000 1.037 261 N CA 1.557 54.559 53.050 -0.080 0.000 0.896 261 N CB -0.270 38.214 38.487 -0.006 0.000 0.959 261 N HN 0.617 nan 8.380 nan 0.000 0.442 262 E N -0.438 119.699 120.200 -0.105 0.000 2.307 262 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 262 E C 1.351 177.926 176.600 -0.042 0.000 0.975 262 E CA 0.114 56.464 56.400 -0.084 0.000 0.878 262 E CB 0.439 30.066 29.700 -0.122 0.000 0.845 262 E HN 0.196 nan 8.360 nan 0.000 0.488 263 V N 0.187 120.093 119.914 -0.014 0.000 2.725 263 V HA 0.001 4.121 4.120 -0.000 0.000 0.247 263 V C 0.746 176.842 176.094 0.004 0.000 1.058 263 V CA 0.936 63.242 62.300 0.009 0.000 1.080 263 V CB 0.608 32.458 31.823 0.045 0.000 0.713 263 V HN 0.002 nan 8.190 nan 0.000 0.465 264 S N 0.624 116.323 115.700 -0.002 0.000 2.204 264 S HA 0.272 4.742 4.470 -0.000 0.000 0.178 264 S C -1.676 172.928 174.600 0.007 0.000 1.493 264 S CA -0.704 57.498 58.200 0.004 0.000 1.266 264 S CB 1.052 64.255 63.200 0.006 0.000 1.232 264 S HN 0.350 nan 8.310 nan 0.000 0.406 265 P HA -0.177 nan 4.420 nan 0.000 0.216 265 P C 1.129 178.448 177.300 0.032 0.000 1.153 265 P CA 1.420 64.533 63.100 0.021 0.000 0.858 265 P CB 0.308 32.017 31.700 0.016 0.000 0.789 266 E N 0.057 120.272 120.200 0.026 0.000 2.051 266 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 266 E C 2.370 178.990 176.600 0.032 0.000 0.991 266 E CA 0.917 57.335 56.400 0.031 0.000 0.799 266 E CB -0.909 28.806 29.700 0.025 0.000 0.748 266 E HN 0.378 nan 8.360 nan 0.000 0.449 267 I N 0.991 121.576 120.570 0.025 0.000 2.315 267 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 267 I C 2.264 178.396 176.117 0.026 0.000 1.117 267 I CA 1.085 62.399 61.300 0.024 0.000 1.404 267 I CB -0.349 37.660 38.000 0.016 0.000 1.071 267 I HN 0.060 nan 8.210 nan 0.000 0.419 268 T N 1.333 115.903 114.554 0.027 0.000 2.708 268 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 268 T C 1.888 176.619 174.700 0.051 0.000 1.037 268 T CA 1.398 63.518 62.100 0.032 0.000 1.146 268 T CB -0.341 68.549 68.868 0.037 0.000 0.865 268 T HN 0.191 nan 8.240 nan 0.000 0.435 269 L N 1.125 122.384 121.223 0.061 0.000 2.042 269 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 269 L C 2.257 179.168 176.870 0.069 0.000 1.076 269 L CA 1.849 56.734 54.840 0.074 0.000 0.749 269 L CB -0.456 41.647 42.059 0.074 0.000 0.893 269 L HN -0.063 nan 8.230 nan 0.000 0.432 270 K N -0.168 120.266 120.400 0.057 0.000 2.057 270 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 270 K C 2.070 178.706 176.600 0.060 0.000 1.050 270 K CA 1.317 57.638 56.287 0.057 0.000 0.935 270 K CB -0.515 32.012 32.500 0.045 0.000 0.715 270 K HN 0.479 nan 8.250 nan 0.000 0.439 271 A N 1.098 123.946 122.820 0.048 0.000 1.933 271 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 271 A C 2.300 179.926 177.584 0.070 0.000 1.175 271 A CA 1.276 53.337 52.037 0.040 0.000 0.628 271 A CB -0.484 18.519 19.000 0.005 0.000 0.814 271 A HN 0.263 nan 8.150 nan 0.000 0.444 272 I N 0.238 120.849 120.570 0.069 0.000 2.142 272 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 272 I C 2.930 179.124 176.117 0.129 0.000 1.078 272 I CA 1.923 63.280 61.300 0.095 0.000 1.343 272 I CB -0.706 37.325 38.000 0.052 0.000 1.046 272 I HN 0.556 nan 8.210 nan 0.000 0.405 273 T N -1.319 113.297 114.554 0.105 0.000 2.746 273 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 273 T C 1.739 176.509 174.700 0.116 0.000 1.039 273 T CA 1.315 63.482 62.100 0.113 0.000 1.142 273 T CB -0.528 68.405 68.868 0.108 0.000 0.866 273 T HN 0.204 nan 8.240 nan 0.000 0.444 274 N N 0.625 119.396 118.700 0.118 0.000 2.205 274 N HA -0.005 4.735 4.740 -0.000 0.000 0.186 274 N C 1.385 176.996 175.510 0.167 0.000 1.015 274 N CA 1.053 54.173 53.050 0.117 0.000 0.862 274 N CB -0.520 38.029 38.487 0.102 0.000 0.986 274 N HN 0.599 nan 8.380 nan 0.000 0.429 275 F N 1.867 121.821 119.950 0.007 0.000 2.074 275 F HA -0.025 4.502 4.527 -0.000 0.000 0.293 275 F C 2.187 177.985 175.800 -0.002 0.000 1.116 275 F CA 0.853 58.851 58.000 -0.004 0.000 1.212 275 F CB -0.066 38.921 39.000 -0.022 0.000 0.998 275 F HN -0.078 nan 8.300 nan 0.000 0.471 276 I N -2.143 118.370 120.570 -0.094 0.000 2.830 276 I HA -0.081 4.089 4.170 -0.000 0.000 0.263 276 I C 0.517 176.603 176.117 -0.053 0.000 1.230 276 I CA 1.071 62.255 61.300 -0.194 0.000 1.480 276 I CB -0.543 37.397 38.000 -0.099 0.000 1.095 276 I HN 0.077 nan 8.210 nan 0.000 0.455 277 D N 2.067 122.474 120.400 0.011 0.000 2.369 277 D HA 0.332 4.972 4.640 -0.000 0.000 0.211 277 D C 1.298 177.602 176.300 0.006 0.000 1.077 277 D CA 0.199 54.220 54.000 0.034 0.000 0.842 277 D CB 0.612 41.453 40.800 0.067 0.000 0.947 277 D HN 0.444 nan 8.370 nan 0.000 0.509 278 A N 0.000 122.809 122.820 -0.018 0.000 2.254 278 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 278 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 278 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486