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 2pel_1_C DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 E N 1.171 121.401 120.200 0.049 0.000 2.121 2 E HA 0.488 4.841 4.350 0.005 0.000 0.255 2 E C -0.919 175.721 176.600 0.066 0.000 0.906 2 E CA -0.098 56.336 56.400 0.056 0.000 0.745 2 E CB 0.790 30.529 29.700 0.064 0.000 1.155 2 E HN 0.565 nan 8.360 nan 0.000 0.424 3 T N 2.489 117.075 114.554 0.053 0.000 2.829 3 T HA 0.380 4.734 4.350 0.005 0.000 0.282 3 T C -0.522 174.218 174.700 0.066 0.000 0.990 3 T CA -0.445 61.684 62.100 0.048 0.000 1.028 3 T CB 1.487 70.365 68.868 0.016 0.000 0.951 3 T HN 0.146 nan 8.240 nan 0.000 0.460 4 V N 3.599 123.566 119.914 0.088 0.000 2.531 4 V HA 0.753 4.876 4.120 0.005 0.000 0.301 4 V C -0.314 175.824 176.094 0.074 0.000 1.034 4 V CA -0.734 61.644 62.300 0.131 0.000 0.865 4 V CB 1.685 33.639 31.823 0.219 0.000 0.995 4 V HN 1.067 nan 8.190 nan 0.000 0.424 5 S N 4.773 120.484 115.700 0.019 0.000 2.536 5 S HA 0.946 5.419 4.470 0.005 0.000 0.271 5 S C -1.077 173.451 174.600 -0.120 0.000 1.134 5 S CA -0.705 57.408 58.200 -0.145 0.000 0.897 5 S CB 2.269 65.379 63.200 -0.150 0.000 1.094 5 S HN 0.993 nan 8.310 nan 0.000 0.473 6 F N -0.586 119.217 119.950 -0.244 0.000 2.711 6 F HA 0.898 5.428 4.527 0.004 0.000 0.313 6 F C -1.177 174.375 175.800 -0.413 0.000 1.141 6 F CA -0.958 56.800 58.000 -0.404 0.000 0.941 6 F CB 1.261 39.897 39.000 -0.607 0.000 1.349 6 F HN 0.798 nan 8.300 nan 0.000 0.464 7 N N 0.219 118.768 118.700 -0.251 0.000 2.600 7 N HA 0.464 5.207 4.740 0.005 0.000 0.272 7 N C -2.500 172.770 175.510 -0.401 0.000 1.095 7 N CA -0.427 52.499 53.050 -0.207 0.000 0.993 7 N CB 1.166 39.567 38.487 -0.142 0.000 1.603 7 N HN 0.633 nan 8.380 nan 0.000 0.526 8 F N 2.613 122.597 119.950 0.055 0.000 2.375 8 F HA 0.470 5.000 4.527 0.006 0.000 0.361 8 F C 1.344 177.017 175.800 -0.212 0.000 1.117 8 F CA -0.822 57.091 58.000 -0.144 0.000 1.037 8 F CB 1.469 40.298 39.000 -0.286 0.000 1.192 8 F HN 0.477 nan 8.300 nan 0.000 0.452 9 N N 0.927 119.597 118.700 -0.050 0.000 2.415 9 N HA -0.020 4.723 4.740 0.005 0.000 0.176 9 N C 0.073 175.517 175.510 -0.110 0.000 1.042 9 N CA 0.518 53.542 53.050 -0.043 0.000 0.902 9 N CB 0.418 38.892 38.487 -0.020 0.000 0.986 9 N HN 0.569 nan 8.380 nan 0.000 0.447 10 S N -0.782 114.794 115.700 -0.207 0.000 2.547 10 S HA 0.610 5.083 4.470 0.005 0.000 0.270 10 S C -1.164 173.254 174.600 -0.303 0.000 1.150 10 S CA -0.920 57.145 58.200 -0.225 0.000 0.850 10 S CB 0.883 64.072 63.200 -0.018 0.000 1.118 10 S HN -0.062 nan 8.310 nan 0.000 0.461 11 F N 1.382 121.444 119.950 0.188 0.000 2.509 11 F HA 0.884 5.414 4.527 0.005 0.000 0.334 11 F C 0.835 176.730 175.800 0.158 0.000 1.060 11 F CA -0.207 57.893 58.000 0.167 0.000 0.997 11 F CB 2.058 41.126 39.000 0.113 0.000 1.271 11 F HN 0.980 nan 8.300 nan 0.000 0.488 12 S N -1.214 114.728 115.700 0.402 0.000 2.542 12 S HA 0.240 4.713 4.470 0.005 0.000 0.276 12 S C -0.597 174.169 174.600 0.277 0.000 1.148 12 S CA -0.950 57.401 58.200 0.252 0.000 0.886 12 S CB 1.377 64.684 63.200 0.178 0.000 1.109 12 S HN 0.790 nan 8.310 nan 0.000 0.458 13 E N 0.854 121.087 120.200 0.054 0.000 2.382 13 E HA 0.204 4.557 4.350 0.005 0.000 0.190 13 E C 0.804 177.387 176.600 -0.029 0.000 1.125 13 E CA 0.212 56.493 56.400 -0.199 0.000 0.929 13 E CB -0.496 28.894 29.700 -0.517 0.000 1.053 13 E HN 0.825 nan 8.360 nan 0.000 0.475 14 G N 0.871 109.732 108.800 0.101 0.000 3.528 14 G HA2 -0.025 3.938 3.960 0.005 0.000 0.266 14 G HA3 -0.025 3.938 3.960 0.005 0.000 0.266 14 G C -0.125 174.851 174.900 0.126 0.000 1.004 14 G CA -0.541 44.611 45.100 0.087 0.000 0.853 14 G HN 0.203 nan 8.290 nan 0.000 0.501 15 N N 1.496 120.313 118.700 0.194 0.000 2.430 15 N HA 0.185 4.928 4.740 0.005 0.000 0.265 15 N C -1.233 174.354 175.510 0.129 0.000 1.100 15 N CA -1.438 51.715 53.050 0.171 0.000 0.961 15 N CB 2.137 40.761 38.487 0.228 0.000 1.075 15 N HN -0.088 nan 8.380 nan 0.000 0.478 16 P HA -0.006 nan 4.420 nan 0.000 0.237 16 P C 0.340 177.602 177.300 -0.063 0.000 1.178 16 P CA 0.484 63.590 63.100 0.010 0.000 0.766 16 P CB 0.259 31.961 31.700 0.002 0.000 0.876 17 A N -0.403 122.389 122.820 -0.046 0.000 2.275 17 A HA 0.212 4.535 4.320 0.005 0.000 0.212 17 A C 0.943 178.373 177.584 -0.257 0.000 1.201 17 A CA 0.369 52.309 52.037 -0.161 0.000 0.843 17 A CB -0.162 18.874 19.000 0.060 0.000 0.873 17 A HN 0.060 nan 8.150 nan 0.000 0.492 18 I N 0.351 120.789 120.570 -0.219 0.000 2.545 18 I HA 0.263 4.436 4.170 0.005 0.000 0.292 18 I C -0.922 174.922 176.117 -0.455 0.000 1.040 18 I CA -0.662 60.395 61.300 -0.404 0.000 1.068 18 I CB 1.372 39.022 38.000 -0.583 0.000 1.251 18 I HN 0.172 nan 8.210 nan 0.000 0.424 19 N N 4.932 123.364 118.700 -0.447 0.000 2.443 19 N HA 0.597 5.340 4.740 0.005 0.000 0.295 19 N C -1.380 173.870 175.510 -0.433 0.000 1.076 19 N CA -0.428 52.449 53.050 -0.287 0.000 0.919 19 N CB 1.566 39.952 38.487 -0.170 0.000 1.176 19 N HN 0.248 nan 8.380 nan 0.000 0.487 20 F N 0.932 120.849 119.950 -0.055 0.000 2.508 20 F HA 0.400 4.931 4.527 0.006 0.000 0.325 20 F C 0.184 175.957 175.800 -0.046 0.000 1.090 20 F CA -0.640 57.328 58.000 -0.055 0.000 0.945 20 F CB 1.660 40.628 39.000 -0.053 0.000 1.156 20 F HN 0.155 nan 8.300 nan 0.000 0.463 21 Q N 1.647 121.515 119.800 0.113 0.000 2.289 21 Q HA 0.590 4.933 4.340 0.005 0.000 0.270 21 Q C 0.055 176.072 176.000 0.028 0.000 1.038 21 Q CA -0.697 55.134 55.803 0.046 0.000 0.812 21 Q CB 2.689 31.432 28.738 0.008 0.000 1.300 21 Q HN 0.977 nan 8.270 nan 0.000 0.427 22 G N 2.311 111.116 108.800 0.009 0.000 2.542 22 G HA2 -0.250 3.713 3.960 0.005 0.000 0.235 22 G HA3 -0.250 3.713 3.960 0.005 0.000 0.235 22 G C -0.310 174.588 174.900 -0.005 0.000 1.286 22 G CA -0.158 44.936 45.100 -0.010 0.000 0.904 22 G HN 0.711 nan 8.290 nan 0.000 0.577 23 D N 0.545 120.935 120.400 -0.017 0.000 2.358 23 D HA 0.178 4.821 4.640 0.005 0.000 0.241 23 D C 1.475 177.768 176.300 -0.011 0.000 1.094 23 D CA 0.667 54.655 54.000 -0.020 0.000 0.907 23 D CB -0.334 40.449 40.800 -0.027 0.000 0.893 23 D HN 0.524 nan 8.370 nan 0.000 0.528 24 V N 0.583 120.506 119.914 0.015 0.000 2.763 24 V HA 0.164 4.287 4.120 0.005 0.000 0.306 24 V C 0.908 176.993 176.094 -0.015 0.000 1.059 24 V CA 0.174 62.499 62.300 0.043 0.000 1.138 24 V CB 1.072 32.998 31.823 0.171 0.000 0.940 24 V HN 0.134 nan 8.190 nan 0.000 0.489 25 T N 3.475 118.018 114.554 -0.020 0.000 2.933 25 T HA 0.572 4.925 4.350 0.005 0.000 0.305 25 T C -1.136 173.541 174.700 -0.038 0.000 1.092 25 T CA -0.482 61.576 62.100 -0.070 0.000 1.008 25 T CB 1.657 70.495 68.868 -0.051 0.000 1.102 25 T HN 0.405 nan 8.240 nan 0.000 0.469 26 V N 5.987 125.862 119.914 -0.065 0.000 2.394 26 V HA 0.495 4.618 4.120 0.005 0.000 0.282 26 V C 0.347 176.454 176.094 0.021 0.000 1.031 26 V CA -0.759 61.553 62.300 0.018 0.000 0.881 26 V CB 1.131 32.971 31.823 0.029 0.000 0.982 26 V HN 0.800 nan 8.190 nan 0.000 0.451 27 L N 3.317 124.571 121.223 0.051 0.000 2.439 27 L HA 0.321 4.664 4.340 0.005 0.000 0.259 27 L C 1.743 178.642 176.870 0.049 0.000 1.129 27 L CA -0.309 54.555 54.840 0.039 0.000 0.803 27 L CB 1.319 43.403 42.059 0.043 0.000 1.161 27 L HN 0.810 nan 8.230 nan 0.000 0.462 28 S N -0.247 115.474 115.700 0.035 0.000 2.465 28 S HA -0.163 4.310 4.470 0.005 0.000 0.241 28 S C 1.145 175.773 174.600 0.046 0.000 1.000 28 S CA 1.180 59.401 58.200 0.035 0.000 0.964 28 S CB -0.679 62.536 63.200 0.024 0.000 0.763 28 S HN 0.852 nan 8.310 nan 0.000 0.512 29 N N 1.269 120.001 118.700 0.054 0.000 2.398 29 N HA 0.235 4.978 4.740 0.005 0.000 0.188 29 N C 1.226 176.785 175.510 0.081 0.000 1.122 29 N CA 0.651 53.736 53.050 0.059 0.000 0.866 29 N CB -0.579 37.940 38.487 0.053 0.000 0.970 29 N HN 0.566 nan 8.380 nan 0.000 0.462 30 G N -0.558 108.305 108.800 0.105 0.000 2.176 30 G HA2 -0.292 3.671 3.960 0.005 0.000 0.253 30 G HA3 -0.292 3.671 3.960 0.005 0.000 0.253 30 G C -0.418 174.633 174.900 0.253 0.000 0.979 30 G CA -0.028 45.164 45.100 0.154 0.000 0.641 30 G HN 0.557 nan 8.290 nan 0.000 0.530 31 N N -0.198 118.625 118.700 0.205 0.000 2.513 31 N HA 0.573 5.316 4.740 0.005 0.000 0.274 31 N C -0.026 175.599 175.510 0.192 0.000 1.189 31 N CA -0.394 52.801 53.050 0.241 0.000 0.975 31 N CB 1.046 39.621 38.487 0.147 0.000 1.157 31 N HN 0.218 nan 8.380 nan 0.000 0.465 32 I N 1.137 121.781 120.570 0.123 0.000 2.353 32 I HA 0.098 4.271 4.170 0.005 0.000 0.293 32 I C 0.042 176.153 176.117 -0.010 0.000 0.992 32 I CA -0.332 60.962 61.300 -0.010 0.000 1.268 32 I CB 1.374 39.222 38.000 -0.254 0.000 1.387 32 I HN 0.444 nan 8.210 nan 0.000 0.478 33 Q N 6.516 126.321 119.800 0.009 0.000 2.368 33 Q HA 0.366 4.709 4.340 0.005 0.000 0.263 33 Q C -0.177 175.831 176.000 0.014 0.000 1.009 33 Q CA -0.527 55.287 55.803 0.017 0.000 0.818 33 Q CB 1.367 30.115 28.738 0.017 0.000 1.239 33 Q HN 0.762 nan 8.270 nan 0.000 0.464 34 L N 2.192 123.427 121.223 0.018 0.000 2.240 34 L HA 0.057 4.400 4.340 0.005 0.000 0.211 34 L C 1.148 178.022 176.870 0.008 0.000 1.106 34 L CA 0.881 55.720 54.840 -0.001 0.000 0.793 34 L CB -0.212 41.820 42.059 -0.045 0.000 0.927 34 L HN 0.670 nan 8.230 nan 0.000 0.446 35 T N -3.619 110.972 114.554 0.061 0.000 2.942 35 T HA 0.283 4.637 4.350 0.005 0.000 0.289 35 T C -0.331 174.374 174.700 0.008 0.000 1.044 35 T CA -0.816 61.309 62.100 0.041 0.000 1.023 35 T CB 2.248 71.170 68.868 0.090 0.000 1.123 35 T HN -0.076 nan 8.240 nan 0.000 0.512 36 N N 1.448 120.136 118.700 -0.020 0.000 2.437 36 N HA 0.161 4.904 4.740 0.005 0.000 0.259 36 N C 0.588 176.055 175.510 -0.072 0.000 0.983 36 N CA -0.606 52.420 53.050 -0.040 0.000 0.937 36 N CB 1.095 39.559 38.487 -0.038 0.000 1.122 36 N HN 0.491 nan 8.380 nan 0.000 0.499 37 L N 3.405 124.574 121.223 -0.089 0.000 2.187 37 L HA -0.135 4.208 4.340 0.005 0.000 0.213 37 L C 0.631 177.373 176.870 -0.214 0.000 1.100 37 L CA 1.416 56.158 54.840 -0.162 0.000 0.765 37 L CB -0.664 41.319 42.059 -0.127 0.000 0.904 37 L HN 0.704 nan 8.230 nan 0.000 0.437 38 N N -1.299 117.329 118.700 -0.120 0.000 2.598 38 N HA 0.212 4.955 4.740 0.005 0.000 0.309 38 N C -0.345 175.131 175.510 -0.056 0.000 1.645 38 N CA -0.295 52.705 53.050 -0.083 0.000 0.936 38 N CB 0.341 38.813 38.487 -0.026 0.000 1.323 38 N HN 0.050 nan 8.380 nan 0.000 0.497 39 K N 0.395 120.749 120.400 -0.076 0.000 2.471 39 K HA 0.412 4.735 4.320 0.005 0.000 0.252 39 K C -1.143 175.427 176.600 -0.051 0.000 0.938 39 K CA -0.769 55.489 56.287 -0.049 0.000 0.796 39 K CB 1.896 34.370 32.500 -0.044 0.000 1.161 39 K HN -0.022 nan 8.250 nan 0.000 0.425 40 V N 4.484 124.382 119.914 -0.028 0.000 2.614 40 V HA 0.051 4.174 4.120 0.005 0.000 0.291 40 V C 0.441 176.519 176.094 -0.027 0.000 1.049 40 V CA -0.085 62.204 62.300 -0.019 0.000 1.038 40 V CB 0.728 32.549 31.823 -0.002 0.000 0.980 40 V HN 1.074 nan 8.190 nan 0.000 0.481 41 N N 1.591 120.274 118.700 -0.029 0.000 2.716 41 N HA -0.181 4.562 4.740 0.005 0.000 0.250 41 N C 0.336 175.821 175.510 -0.043 0.000 1.033 41 N CA 0.471 53.501 53.050 -0.033 0.000 0.727 41 N CB -0.341 38.131 38.487 -0.026 0.000 0.950 41 N HN 0.731 nan 8.380 nan 0.000 0.541 42 S N 0.115 115.787 115.700 -0.046 0.000 2.572 42 S HA 0.419 4.892 4.470 0.005 0.000 0.279 42 S C 0.050 174.613 174.600 -0.063 0.000 1.341 42 S CA -0.184 57.986 58.200 -0.049 0.000 1.043 42 S CB 0.961 64.134 63.200 -0.045 0.000 0.887 42 S HN 0.190 nan 8.310 nan 0.000 0.516 43 V N 2.808 122.682 119.914 -0.068 0.000 2.891 43 V HA 0.764 4.887 4.120 0.005 0.000 0.304 43 V C 0.261 176.309 176.094 -0.076 0.000 1.171 43 V CA -0.345 61.899 62.300 -0.094 0.000 0.943 43 V CB 1.928 33.687 31.823 -0.107 0.000 1.037 43 V HN 1.078 nan 8.190 nan 0.000 0.427 44 G N 3.626 112.375 108.800 -0.085 0.000 2.719 44 G HA2 0.814 4.777 3.960 0.005 0.000 0.298 44 G HA3 0.814 4.777 3.960 0.005 0.000 0.298 44 G C -1.502 173.367 174.900 -0.053 0.000 1.411 44 G CA -0.794 44.278 45.100 -0.046 0.000 0.991 44 G HN 0.590 nan 8.290 nan 0.000 0.509 45 R N 0.108 120.598 120.500 -0.016 0.000 2.698 45 R HA 0.737 5.080 4.340 0.005 0.000 0.275 45 R C -1.788 174.510 176.300 -0.003 0.000 1.001 45 R CA -0.888 55.219 56.100 0.012 0.000 0.896 45 R CB 2.876 33.192 30.300 0.026 0.000 1.218 45 R HN 0.416 nan 8.270 nan 0.000 0.462 46 V N 3.761 123.660 119.914 -0.025 0.000 2.735 46 V HA 0.637 4.760 4.120 0.005 0.000 0.310 46 V C -1.241 174.766 176.094 -0.146 0.000 1.061 46 V CA -0.688 61.513 62.300 -0.165 0.000 0.913 46 V CB 2.112 33.791 31.823 -0.240 0.000 1.005 46 V HN 0.526 nan 8.190 nan 0.000 0.428 47 L N 4.718 125.826 121.223 -0.192 0.000 2.434 47 L HA 0.493 4.836 4.340 0.005 0.000 0.260 47 L C -1.314 175.513 176.870 -0.073 0.000 0.983 47 L CA -0.900 53.859 54.840 -0.136 0.000 0.820 47 L CB 2.199 44.159 42.059 -0.165 0.000 1.361 47 L HN 0.667 nan 8.230 nan 0.000 0.410 48 Y N 1.405 121.649 120.300 -0.093 0.000 2.442 48 Y HA 0.202 4.754 4.550 0.003 0.000 0.330 48 Y C 1.094 176.868 175.900 -0.210 0.000 1.129 48 Y CA 0.378 58.322 58.100 -0.260 0.000 1.365 48 Y CB 1.595 39.772 38.460 -0.471 0.000 1.233 48 Y HN 0.741 nan 8.280 nan 0.000 0.529 49 A N 6.770 129.214 122.820 -0.625 0.000 1.892 49 A HA -0.207 4.116 4.320 0.005 0.000 0.218 49 A C 1.334 178.667 177.584 -0.418 0.000 1.188 49 A CA 1.487 53.250 52.037 -0.458 0.000 0.631 49 A CB -0.563 18.200 19.000 -0.395 0.000 0.822 49 A HN 0.815 nan 8.150 nan 0.000 0.447 50 M N 1.212 120.426 119.600 -0.643 0.000 2.185 50 M HA 0.284 4.767 4.480 0.005 0.000 0.357 50 M C -2.578 173.668 176.300 -0.090 0.000 1.260 50 M CA -2.280 52.825 55.300 -0.325 0.000 1.124 50 M CB 1.113 33.506 32.600 -0.346 0.000 1.600 50 M HN -0.002 nan 8.290 nan 0.000 0.467 51 P HA 0.216 nan 4.420 nan 0.000 0.279 51 P C -1.255 176.094 177.300 0.082 0.000 1.239 51 P CA -0.386 62.721 63.100 0.011 0.000 0.789 51 P CB 0.801 32.480 31.700 -0.035 0.000 0.933 52 V N 4.199 124.195 119.914 0.138 0.000 2.427 52 V HA 0.344 4.468 4.120 0.005 0.000 0.286 52 V C 0.911 177.087 176.094 0.136 0.000 1.034 52 V CA -0.725 61.693 62.300 0.198 0.000 0.893 52 V CB 1.138 33.172 31.823 0.351 0.000 0.982 52 V HN 0.482 nan 8.190 nan 0.000 0.452 53 R N 4.259 124.826 120.500 0.112 0.000 2.248 53 R HA 0.305 4.648 4.340 0.005 0.000 0.337 53 R C 0.895 177.276 176.300 0.134 0.000 1.085 53 R CA -0.185 55.947 56.100 0.054 0.000 0.934 53 R CB 0.311 30.622 30.300 0.019 0.000 1.034 53 R HN 0.872 nan 8.270 nan 0.000 0.465 54 I N 2.460 123.123 120.570 0.155 0.000 3.603 54 I HA 0.300 4.473 4.170 0.005 0.000 0.297 54 I C 0.049 176.385 176.117 0.364 0.000 1.269 54 I CA -0.455 61.015 61.300 0.284 0.000 1.361 54 I CB 0.039 38.231 38.000 0.320 0.000 1.063 54 I HN 0.383 nan 8.210 nan 0.000 0.448 55 W N 0.544 121.901 121.300 0.096 0.000 3.074 55 W HA 0.678 5.341 4.660 0.005 0.000 0.332 55 W C -1.638 174.921 176.519 0.066 0.000 1.253 55 W CA -1.239 56.157 57.345 0.085 0.000 1.180 55 W CB 0.842 30.349 29.460 0.078 0.000 1.445 55 W HN -0.210 nan 8.180 nan 0.000 0.573 56 S N 0.615 116.531 115.700 0.360 0.000 2.482 56 S HA 0.391 4.865 4.470 0.005 0.000 0.303 56 S C 0.764 175.545 174.600 0.301 0.000 1.091 56 S CA 0.142 58.420 58.200 0.130 0.000 1.057 56 S CB 1.649 64.918 63.200 0.114 0.000 1.031 56 S HN 0.587 nan 8.310 nan 0.000 0.485 57 S N 3.762 119.487 115.700 0.042 0.000 2.528 57 S HA 0.191 4.664 4.470 0.005 0.000 0.219 57 S C 1.613 176.304 174.600 0.152 0.000 0.985 57 S CA 0.343 58.667 58.200 0.208 0.000 0.914 57 S CB -0.184 63.041 63.200 0.041 0.000 0.776 57 S HN 0.805 nan 8.310 nan 0.000 0.526 58 A N 2.641 125.516 122.820 0.093 0.000 1.844 58 A HA 0.078 4.401 4.320 0.005 0.000 0.212 58 A C 2.525 180.162 177.584 0.089 0.000 1.221 58 A CA 1.741 53.821 52.037 0.071 0.000 0.607 58 A CB -1.419 17.606 19.000 0.041 0.000 0.878 58 A HN 0.662 nan 8.150 nan 0.000 0.451 59 T N -4.771 109.845 114.554 0.102 0.000 2.939 59 T HA 0.392 4.746 4.350 0.005 0.000 0.254 59 T C 1.526 176.299 174.700 0.122 0.000 1.041 59 T CA 1.534 63.693 62.100 0.099 0.000 1.142 59 T CB -0.014 68.908 68.868 0.090 0.000 0.874 59 T HN 1.789 nan 8.240 nan 0.000 0.452 60 G N 1.345 110.255 108.800 0.183 0.000 2.184 60 G HA2 -0.191 3.772 3.960 0.005 0.000 0.206 60 G HA3 -0.191 3.772 3.960 0.005 0.000 0.206 60 G C -0.133 174.867 174.900 0.168 0.000 0.995 60 G CA -0.169 45.040 45.100 0.181 0.000 0.651 60 G HN 0.715 nan 8.290 nan 0.000 0.511 61 N N -0.409 118.398 118.700 0.178 0.000 2.453 61 N HA 0.462 5.205 4.740 0.005 0.000 0.253 61 N C -0.330 175.324 175.510 0.240 0.000 1.252 61 N CA 0.189 53.338 53.050 0.164 0.000 0.917 61 N CB 1.555 40.123 38.487 0.134 0.000 1.117 61 N HN 0.100 nan 8.380 nan 0.000 0.442 62 V N 0.871 120.911 119.914 0.210 0.000 2.656 62 V HA 0.567 4.690 4.120 0.005 0.000 0.307 62 V C -0.022 176.228 176.094 0.260 0.000 1.051 62 V CA -0.895 61.566 62.300 0.268 0.000 0.893 62 V CB 1.597 33.559 31.823 0.231 0.000 0.999 62 V HN 0.806 nan 8.190 nan 0.000 0.426 63 A N 3.221 126.226 122.820 0.308 0.000 2.332 63 A HA 0.735 5.058 4.320 0.005 0.000 0.258 63 A C 0.313 178.109 177.584 0.353 0.000 1.087 63 A CA -0.134 52.081 52.037 0.296 0.000 0.802 63 A CB 0.485 19.684 19.000 0.333 0.000 1.042 63 A HN 0.770 nan 8.150 nan 0.000 0.489 64 S N -0.199 115.649 115.700 0.246 0.000 2.537 64 S HA 0.796 5.269 4.470 0.005 0.000 0.301 64 S C -0.798 173.903 174.600 0.168 0.000 1.092 64 S CA -0.294 58.002 58.200 0.160 0.000 1.048 64 S CB 0.910 64.128 63.200 0.030 0.000 1.053 64 S HN 0.829 nan 8.310 nan 0.000 0.501 65 F N 0.653 120.642 119.950 0.065 0.000 2.662 65 F HA 0.885 5.414 4.527 0.004 0.000 0.312 65 F C -1.715 173.984 175.800 -0.169 0.000 1.113 65 F CA -1.577 56.315 58.000 -0.180 0.000 0.951 65 F CB 0.978 39.815 39.000 -0.272 0.000 1.344 65 F HN 0.415 nan 8.300 nan 0.000 0.462 66 L N 1.633 122.811 121.223 -0.075 0.000 2.439 66 L HA 0.802 5.145 4.340 0.005 0.000 0.270 66 L C -1.188 175.621 176.870 -0.102 0.000 0.972 66 L CA 0.142 54.940 54.840 -0.069 0.000 0.836 66 L CB 1.953 43.945 42.059 -0.112 0.000 1.255 66 L HN 1.053 nan 8.230 nan 0.000 0.404 67 T N 2.632 117.235 114.554 0.081 0.000 2.916 67 T HA 0.843 5.196 4.350 0.005 0.000 0.305 67 T C -1.327 173.477 174.700 0.173 0.000 1.119 67 T CA 0.009 62.215 62.100 0.177 0.000 1.008 67 T CB 1.254 70.387 68.868 0.442 0.000 1.129 67 T HN 0.901 nan 8.240 nan 0.000 0.480 68 S N 2.854 118.695 115.700 0.235 0.000 2.549 68 S HA 0.950 5.423 4.470 0.005 0.000 0.280 68 S C -1.144 173.651 174.600 0.324 0.000 1.109 68 S CA -0.842 57.394 58.200 0.060 0.000 0.905 68 S CB 1.432 64.625 63.200 -0.011 0.000 1.081 68 S HN 0.832 nan 8.310 nan 0.000 0.477 69 F N -1.358 118.709 119.950 0.195 0.000 2.711 69 F HA 0.891 5.420 4.527 0.004 0.000 0.313 69 F C -0.833 175.016 175.800 0.081 0.000 1.141 69 F CA -0.946 57.189 58.000 0.225 0.000 0.941 69 F CB 1.202 40.353 39.000 0.251 0.000 1.349 69 F HN 0.766 nan 8.300 nan 0.000 0.464 70 S N 0.985 116.850 115.700 0.276 0.000 2.547 70 S HA 0.878 5.351 4.470 0.005 0.000 0.281 70 S C -1.271 173.421 174.600 0.154 0.000 1.118 70 S CA -0.627 57.609 58.200 0.060 0.000 0.947 70 S CB 1.890 65.088 63.200 -0.003 0.000 1.053 70 S HN 1.183 nan 8.310 nan 0.000 0.482 71 F N -0.677 119.291 119.950 0.029 0.000 2.675 71 F HA 0.899 5.429 4.527 0.005 0.000 0.324 71 F C -0.680 175.132 175.800 0.020 0.000 1.106 71 F CA -1.110 56.884 58.000 -0.010 0.000 0.970 71 F CB 1.294 40.254 39.000 -0.065 0.000 1.385 71 F HN 0.748 nan 8.300 nan 0.000 0.489 72 E N 1.647 122.068 120.200 0.369 0.000 2.304 72 E HA 0.461 4.814 4.350 0.005 0.000 0.277 72 E C -1.949 174.816 176.600 0.275 0.000 0.898 72 E CA -0.805 55.737 56.400 0.237 0.000 0.764 72 E CB 1.996 31.761 29.700 0.109 0.000 1.216 72 E HN 0.818 nan 8.360 nan 0.000 0.419 73 M N 3.757 123.507 119.600 0.250 0.000 2.243 73 M HA 0.422 4.905 4.480 0.005 0.000 0.324 73 M C -0.761 175.573 176.300 0.057 0.000 1.031 73 M CA -0.580 54.803 55.300 0.140 0.000 0.949 73 M CB 2.057 34.787 32.600 0.216 0.000 1.615 73 M HN 0.272 nan 8.290 nan 0.000 0.430 74 K N 1.848 122.241 120.400 -0.011 0.000 2.469 74 K HA 0.400 4.723 4.320 0.005 0.000 0.254 74 K C -1.596 174.989 176.600 -0.026 0.000 0.939 74 K CA -0.754 55.528 56.287 -0.008 0.000 0.812 74 K CB 1.930 34.430 32.500 0.000 0.000 1.301 74 K HN 0.523 nan 8.250 nan 0.000 0.433 75 D N 3.268 123.667 120.400 -0.002 0.000 2.313 75 D HA 0.282 4.925 4.640 0.005 0.000 0.247 75 D C 0.102 176.415 176.300 0.022 0.000 1.094 75 D CA -0.108 53.899 54.000 0.013 0.000 0.925 75 D CB 0.996 41.814 40.800 0.030 0.000 1.188 75 D HN 0.538 nan 8.370 nan 0.000 0.430 76 I N -2.609 117.991 120.570 0.051 0.000 2.545 76 I HA 0.488 4.661 4.170 0.005 0.000 0.292 76 I C -0.787 175.417 176.117 0.145 0.000 1.040 76 I CA -1.260 60.093 61.300 0.088 0.000 1.068 76 I CB 1.648 39.690 38.000 0.070 0.000 1.251 76 I HN -0.126 nan 8.210 nan 0.000 0.424 77 K N 4.307 124.777 120.400 0.117 0.000 2.448 77 K HA 0.138 4.461 4.320 0.005 0.000 0.278 77 K C -0.053 176.574 176.600 0.045 0.000 1.009 77 K CA 0.310 56.639 56.287 0.070 0.000 0.995 77 K CB -0.065 32.460 32.500 0.041 0.000 0.917 77 K HN 0.739 nan 8.250 nan 0.000 0.481 78 D N 0.150 120.517 120.400 -0.055 0.000 3.076 78 D HA -0.217 4.426 4.640 0.005 0.000 0.218 78 D C -0.926 175.111 176.300 -0.439 0.000 1.156 78 D CA 1.257 55.115 54.000 -0.238 0.000 0.921 78 D CB -1.327 39.277 40.800 -0.327 0.000 1.113 78 D HN 0.464 nan 8.370 nan 0.000 0.418 79 Y N 0.011 120.313 120.300 0.004 0.000 2.457 79 Y HA 0.366 4.919 4.550 0.006 0.000 0.343 79 Y C 0.233 176.139 175.900 0.011 0.000 0.994 79 Y CA -1.151 56.950 58.100 0.001 0.000 1.031 79 Y CB 1.373 39.830 38.460 -0.005 0.000 1.246 79 Y HN -0.359 nan 8.280 nan 0.000 0.449 80 D N 5.077 125.583 120.400 0.177 0.000 2.417 80 D HA 0.147 4.790 4.640 0.005 0.000 0.250 80 D C -2.473 173.907 176.300 0.133 0.000 1.166 80 D CA -1.166 52.916 54.000 0.136 0.000 0.881 80 D CB 0.714 41.582 40.800 0.113 0.000 1.164 80 D HN 0.096 nan 8.370 nan 0.000 0.467 81 P HA 0.200 nan 4.420 nan 0.000 0.263 81 P C -1.239 176.151 177.300 0.150 0.000 1.345 81 P CA 0.014 63.176 63.100 0.102 0.000 1.119 81 P CB 0.339 32.090 31.700 0.086 0.000 1.363 82 A N 2.761 125.659 122.820 0.129 0.000 2.556 82 A HA 0.506 4.829 4.320 0.005 0.000 0.294 82 A C 0.289 178.006 177.584 0.222 0.000 1.091 82 A CA -0.477 51.658 52.037 0.163 0.000 0.704 82 A CB 1.257 20.265 19.000 0.012 0.000 1.300 82 A HN 0.273 nan 8.150 nan 0.000 0.406 83 D N -0.287 120.255 120.400 0.237 0.000 2.422 83 D HA 0.391 5.035 4.640 0.005 0.000 0.218 83 D C 0.826 177.237 176.300 0.184 0.000 1.047 83 D CA 1.600 55.699 54.000 0.166 0.000 0.885 83 D CB 1.246 42.084 40.800 0.063 0.000 1.035 83 D HN 1.146 nan 8.370 nan 0.000 0.502 84 G N 0.466 109.364 108.800 0.164 0.000 2.357 84 G HA2 0.146 4.109 3.960 0.005 0.000 0.289 84 G HA3 0.146 4.109 3.960 0.005 0.000 0.289 84 G C -1.698 173.128 174.900 -0.123 0.000 1.302 84 G CA -0.888 44.285 45.100 0.122 0.000 0.936 84 G HN 0.025 nan 8.290 nan 0.000 0.513 85 I N 0.209 120.748 120.570 -0.051 0.000 2.646 85 I HA 0.733 4.907 4.170 0.005 0.000 0.299 85 I C -0.438 175.725 176.117 0.076 0.000 1.036 85 I CA -1.012 60.230 61.300 -0.096 0.000 1.074 85 I CB 2.297 40.137 38.000 -0.267 0.000 1.258 85 I HN 0.614 nan 8.210 nan 0.000 0.430 86 I N 4.614 125.234 120.570 0.084 0.000 2.534 86 I HA 0.369 4.542 4.170 0.005 0.000 0.288 86 I C -1.535 174.733 176.117 0.253 0.000 1.077 86 I CA -0.664 60.723 61.300 0.145 0.000 1.051 86 I CB 1.907 39.876 38.000 -0.052 0.000 1.234 86 I HN 0.477 nan 8.210 nan 0.000 0.425 87 F N 10.058 130.091 119.950 0.138 0.000 2.390 87 F HA 0.566 5.096 4.527 0.004 0.000 0.361 87 F C -1.166 174.640 175.800 0.010 0.000 1.124 87 F CA -0.686 57.209 58.000 -0.175 0.000 1.149 87 F CB 0.439 39.364 39.000 -0.126 0.000 1.160 87 F HN 0.308 nan 8.300 nan 0.000 0.501 88 F N 5.598 125.065 119.950 -0.805 0.000 2.640 88 F HA 0.834 5.365 4.527 0.007 0.000 0.324 88 F C -1.718 173.655 175.800 -0.712 0.000 1.077 88 F CA -2.169 55.489 58.000 -0.570 0.000 0.965 88 F CB 1.047 39.862 39.000 -0.307 0.000 1.351 88 F HN 0.190 nan 8.300 nan 0.000 0.487 89 I N 1.921 122.200 120.570 -0.485 0.000 2.466 89 I HA 0.810 4.983 4.170 0.005 0.000 0.289 89 I C -0.488 175.444 176.117 -0.309 0.000 1.026 89 I CA -0.923 59.962 61.300 -0.693 0.000 1.078 89 I CB 1.493 39.076 38.000 -0.695 0.000 1.249 89 I HN 1.037 nan 8.210 nan 0.000 0.429 90 A N 6.720 129.312 122.820 -0.381 0.000 2.588 90 A HA 0.876 5.199 4.320 0.005 0.000 0.290 90 A C -2.977 174.451 177.584 -0.259 0.000 1.136 90 A CA -1.582 50.331 52.037 -0.206 0.000 0.681 90 A CB 1.451 20.489 19.000 0.064 0.000 1.282 90 A HN 0.389 nan 8.150 nan 0.000 0.421 91 P HA 0.057 nan 4.420 nan 0.000 0.266 91 P C 0.519 177.742 177.300 -0.128 0.000 1.193 91 P CA 0.414 63.402 63.100 -0.187 0.000 0.770 91 P CB 0.338 31.948 31.700 -0.150 0.000 0.836 92 E N 1.537 121.674 120.200 -0.105 0.000 2.267 92 E HA -0.243 4.110 4.350 0.005 0.000 0.197 92 E C 0.275 176.834 176.600 -0.069 0.000 0.998 92 E CA 1.552 57.898 56.400 -0.091 0.000 0.830 92 E CB -0.658 28.995 29.700 -0.078 0.000 0.751 92 E HN 0.533 nan 8.360 nan 0.000 0.491 93 D N 0.463 120.833 120.400 -0.050 0.000 2.358 93 D HA -0.005 4.638 4.640 0.005 0.000 0.224 93 D C 0.151 176.437 176.300 -0.023 0.000 1.123 93 D CA -0.233 53.748 54.000 -0.033 0.000 0.833 93 D CB 0.350 41.138 40.800 -0.019 0.000 0.946 93 D HN -0.092 nan 8.370 nan 0.000 0.505 94 T N 0.582 115.120 114.554 -0.026 0.000 2.934 94 T HA 0.065 4.418 4.350 0.005 0.000 0.306 94 T C -0.472 174.225 174.700 -0.005 0.000 1.042 94 T CA 0.198 62.296 62.100 -0.003 0.000 1.145 94 T CB 0.368 69.257 68.868 0.035 0.000 0.982 94 T HN 0.096 nan 8.240 nan 0.000 0.544 95 Q N 2.986 122.778 119.800 -0.014 0.000 2.416 95 Q HA 0.416 4.759 4.340 0.005 0.000 0.281 95 Q C -0.244 175.720 176.000 -0.061 0.000 1.067 95 Q CA -0.758 55.028 55.803 -0.029 0.000 0.809 95 Q CB 1.873 30.596 28.738 -0.025 0.000 1.418 95 Q HN 0.728 nan 8.270 nan 0.000 0.411 96 I N 3.166 123.695 120.570 -0.069 0.000 2.741 96 I HA -0.018 4.156 4.170 0.005 0.000 0.288 96 I C -1.791 174.277 176.117 -0.081 0.000 1.192 96 I CA -1.103 60.137 61.300 -0.100 0.000 1.426 96 I CB -0.130 37.817 38.000 -0.088 0.000 1.367 96 I HN 0.175 nan 8.210 nan 0.000 0.563 97 P HA -0.042 nan 4.420 nan 0.000 0.263 97 P C -0.449 176.822 177.300 -0.049 0.000 1.175 97 P CA -0.093 62.967 63.100 -0.067 0.000 0.761 97 P CB 0.414 32.067 31.700 -0.079 0.000 0.794 98 A N 3.660 126.461 122.820 -0.032 0.000 2.522 98 A HA 0.425 4.748 4.320 0.005 0.000 0.256 98 A C 1.435 179.006 177.584 -0.022 0.000 1.086 98 A CA 0.477 52.499 52.037 -0.024 0.000 0.763 98 A CB -1.183 17.808 19.000 -0.016 0.000 1.024 98 A HN 0.917 nan 8.150 nan 0.000 0.502 99 G N 2.131 110.917 108.800 -0.023 0.000 2.273 99 G HA2 -0.151 3.812 3.960 0.005 0.000 0.280 99 G HA3 -0.151 3.812 3.960 0.005 0.000 0.280 99 G C 0.444 175.331 174.900 -0.021 0.000 1.047 99 G CA 0.617 45.706 45.100 -0.019 0.000 0.869 99 G HN 1.866 nan 8.290 nan 0.000 0.502 100 S N -0.629 115.051 115.700 -0.033 0.000 2.537 100 S HA 0.335 4.808 4.470 0.005 0.000 0.286 100 S C 1.811 176.391 174.600 -0.033 0.000 1.299 100 S CA 0.077 58.251 58.200 -0.043 0.000 1.067 100 S CB 0.025 63.183 63.200 -0.069 0.000 0.864 100 S HN 1.135 nan 8.310 nan 0.000 0.494 101 I N 3.093 123.650 120.570 -0.022 0.000 3.749 101 I HA 0.382 4.555 4.170 0.005 0.000 0.314 101 I C 1.322 177.426 176.117 -0.021 0.000 1.267 101 I CA -0.129 61.164 61.300 -0.010 0.000 1.169 101 I CB -1.320 36.690 38.000 0.016 0.000 1.009 101 I HN 0.851 nan 8.210 nan 0.000 0.444 102 G N 2.005 110.777 108.800 -0.047 0.000 2.634 102 G HA2 -0.191 3.772 3.960 0.005 0.000 0.309 102 G HA3 -0.191 3.772 3.960 0.005 0.000 0.309 102 G C 0.790 175.664 174.900 -0.043 0.000 1.265 102 G CA 0.672 45.733 45.100 -0.064 0.000 0.998 102 G HN 1.396 nan 8.290 nan 0.000 0.551 103 G N -1.078 107.701 108.800 -0.036 0.000 2.614 103 G HA2 0.139 4.102 3.960 0.005 0.000 0.303 103 G HA3 0.139 4.102 3.960 0.005 0.000 0.303 103 G C 1.852 176.765 174.900 0.022 0.000 1.270 103 G CA 2.211 47.305 45.100 -0.010 0.000 0.988 103 G HN 2.460 nan 8.290 nan 0.000 0.551 104 G N -0.412 108.462 108.800 0.123 0.000 2.708 104 G HA2 0.233 4.196 3.960 0.005 0.000 0.210 104 G HA3 0.233 4.196 3.960 0.005 0.000 0.210 104 G C 1.607 176.530 174.900 0.039 0.000 1.141 104 G CA 2.155 47.388 45.100 0.222 0.000 0.788 104 G HN 1.822 nan 8.290 nan 0.000 0.531 105 T N -2.065 112.452 114.554 -0.062 0.000 3.060 105 T HA 0.221 4.574 4.350 0.005 0.000 0.249 105 T C 1.558 176.101 174.700 -0.262 0.000 1.079 105 T CA 0.126 62.087 62.100 -0.232 0.000 1.013 105 T CB -0.134 68.638 68.868 -0.160 0.000 0.975 105 T HN 0.344 nan 8.240 nan 0.000 0.518 106 L N 0.543 121.644 121.223 -0.203 0.000 4.312 106 L HA -0.254 4.089 4.340 0.005 0.000 0.427 106 L C 1.484 178.155 176.870 -0.331 0.000 1.149 106 L CA 0.607 55.299 54.840 -0.247 0.000 0.978 106 L CB -2.268 39.646 42.059 -0.242 0.000 1.963 106 L HN 0.701 nan 8.230 nan 0.000 0.970 107 G N -1.288 107.325 108.800 -0.311 0.000 2.143 107 G HA2 -0.263 3.700 3.960 0.005 0.000 0.249 107 G HA3 -0.263 3.700 3.960 0.005 0.000 0.249 107 G C 0.500 175.109 174.900 -0.485 0.000 0.981 107 G CA 0.597 45.497 45.100 -0.334 0.000 0.665 107 G HN 0.993 nan 8.290 nan 0.000 0.528 108 V N -2.866 116.689 119.914 -0.599 0.000 3.539 108 V HA 0.641 4.764 4.120 0.005 0.000 0.262 108 V C 0.994 176.752 176.094 -0.561 0.000 1.381 108 V CA 1.389 63.182 62.300 -0.845 0.000 1.060 108 V CB 0.425 31.330 31.823 -1.531 0.000 0.842 108 V HN 1.472 nan 8.190 nan 0.000 0.445 109 S N 1.346 116.827 115.700 -0.366 0.000 2.677 109 S HA 0.639 5.113 4.470 0.005 0.000 0.304 109 S C -0.565 173.971 174.600 -0.107 0.000 1.108 109 S CA -0.028 58.085 58.200 -0.146 0.000 0.944 109 S CB 2.131 65.276 63.200 -0.091 0.000 1.127 109 S HN 0.593 nan 8.310 nan 0.000 0.511 110 D N 0.161 120.538 120.400 -0.037 0.000 2.414 110 D HA 0.229 4.872 4.640 0.005 0.000 0.259 110 D C 1.175 177.489 176.300 0.023 0.000 1.269 110 D CA -0.224 53.772 54.000 -0.007 0.000 1.028 110 D CB -0.738 40.071 40.800 0.015 0.000 1.093 110 D HN 0.453 nan 8.370 nan 0.000 0.545 111 T N -0.795 113.793 114.554 0.058 0.000 2.803 111 T HA -0.133 4.221 4.350 0.005 0.000 0.269 111 T C 1.069 175.903 174.700 0.223 0.000 1.052 111 T CA 1.250 63.422 62.100 0.122 0.000 1.136 111 T CB -0.168 68.748 68.868 0.081 0.000 0.864 111 T HN 0.463 nan 8.240 nan 0.000 0.467 112 K N 0.903 121.406 120.400 0.172 0.000 2.500 112 K HA 0.405 4.728 4.320 0.005 0.000 0.206 112 K C 1.251 177.992 176.600 0.236 0.000 1.034 112 K CA 0.307 56.731 56.287 0.229 0.000 1.179 112 K CB -0.003 32.573 32.500 0.127 0.000 0.884 112 K HN 0.348 nan 8.250 nan 0.000 0.493 113 G N 1.060 109.923 108.800 0.105 0.000 2.179 113 G HA2 -0.310 3.654 3.960 0.005 0.000 0.257 113 G HA3 -0.310 3.654 3.960 0.005 0.000 0.257 113 G C 0.227 175.123 174.900 -0.007 0.000 1.010 113 G CA 0.369 45.379 45.100 -0.149 0.000 0.736 113 G HN 0.689 nan 8.290 nan 0.000 0.513 114 A N -0.904 121.941 122.820 0.041 0.000 2.306 114 A HA 1.085 5.408 4.320 0.005 0.000 0.330 114 A C 0.725 178.380 177.584 0.119 0.000 1.146 114 A CA 0.396 52.473 52.037 0.066 0.000 0.827 114 A CB 1.853 20.876 19.000 0.039 0.000 1.178 114 A HN 2.115 nan 8.150 nan 0.000 0.490 115 G N -0.694 108.209 108.800 0.172 0.000 2.342 115 G HA2 0.436 4.399 3.960 0.005 0.000 0.297 115 G HA3 0.436 4.399 3.960 0.005 0.000 0.297 115 G C -1.591 173.469 174.900 0.267 0.000 1.313 115 G CA -0.641 44.613 45.100 0.256 0.000 0.830 115 G HN 1.031 nan 8.290 nan 0.000 0.506 116 H N -0.189 118.997 119.070 0.193 0.000 2.725 116 H HA 0.622 5.181 4.556 0.005 0.000 0.283 116 H C -1.050 174.405 175.328 0.212 0.000 1.110 116 H CA -0.863 55.235 56.048 0.082 0.000 1.289 116 H CB 0.353 30.140 29.762 0.042 0.000 1.400 116 H HN 0.619 nan 8.280 nan 0.000 0.493 117 F N 1.917 121.885 119.950 0.030 0.000 2.744 117 F HA 0.490 5.020 4.527 0.005 0.000 0.311 117 F C -2.494 173.297 175.800 -0.014 0.000 1.144 117 F CA -1.044 56.935 58.000 -0.035 0.000 0.938 117 F CB 0.628 39.615 39.000 -0.022 0.000 1.292 117 F HN -0.015 nan 8.300 nan 0.000 0.444 118 V N 1.815 121.752 119.914 0.037 0.000 2.540 118 V HA 0.958 5.082 4.120 0.005 0.000 0.302 118 V C 0.056 176.247 176.094 0.162 0.000 1.035 118 V CA 0.091 62.374 62.300 -0.027 0.000 0.873 118 V CB 1.071 32.867 31.823 -0.044 0.000 0.992 118 V HN 1.335 nan 8.190 nan 0.000 0.428 119 G N 2.734 111.663 108.800 0.215 0.000 2.645 119 G HA2 0.655 4.618 3.960 0.005 0.000 0.292 119 G HA3 0.655 4.618 3.960 0.005 0.000 0.292 119 G C -1.895 173.142 174.900 0.229 0.000 1.415 119 G CA -0.528 44.727 45.100 0.259 0.000 0.785 119 G HN 0.532 nan 8.290 nan 0.000 0.483 120 V N 1.238 121.307 119.914 0.259 0.000 2.409 120 V HA 0.422 4.545 4.120 0.005 0.000 0.290 120 V C -0.204 175.886 176.094 -0.007 0.000 1.017 120 V CA -0.778 61.600 62.300 0.129 0.000 0.841 120 V CB 0.859 32.824 31.823 0.237 0.000 1.003 120 V HN 0.923 nan 8.190 nan 0.000 0.426 121 E N 3.855 123.950 120.200 -0.176 0.000 2.248 121 E HA 0.672 5.025 4.350 0.005 0.000 0.272 121 E C -1.529 174.738 176.600 -0.555 0.000 1.008 121 E CA -0.730 55.558 56.400 -0.187 0.000 0.856 121 E CB 1.706 31.359 29.700 -0.078 0.000 1.120 121 E HN 0.437 nan 8.360 nan 0.000 0.397 122 F N 1.375 121.266 119.950 -0.098 0.000 2.453 122 F HA 0.210 4.740 4.527 0.005 0.000 0.358 122 F C -0.321 175.489 175.800 0.018 0.000 1.129 122 F CA -0.977 56.939 58.000 -0.141 0.000 1.200 122 F CB 0.987 39.833 39.000 -0.257 0.000 1.431 122 F HN 0.420 nan 8.300 nan 0.000 0.503 123 D N 1.479 121.881 120.400 0.004 0.000 2.280 123 D HA 0.145 4.788 4.640 0.005 0.000 0.243 123 D C 0.906 177.235 176.300 0.049 0.000 1.129 123 D CA 0.085 54.040 54.000 -0.075 0.000 0.848 123 D CB 1.462 42.033 40.800 -0.382 0.000 1.107 123 D HN 0.484 nan 8.370 nan 0.000 0.471 124 T N 1.139 115.812 114.554 0.199 0.000 3.174 124 T HA 0.187 4.540 4.350 0.005 0.000 0.269 124 T C -0.143 174.723 174.700 0.277 0.000 1.017 124 T CA -0.485 61.758 62.100 0.238 0.000 0.899 124 T CB -0.432 68.585 68.868 0.248 0.000 1.077 124 T HN 0.327 nan 8.240 nan 0.000 0.552 125 Y N 1.232 121.632 120.300 0.167 0.000 2.401 125 Y HA 0.548 5.101 4.550 0.005 0.000 0.330 125 Y C -0.726 175.299 175.900 0.207 0.000 1.071 125 Y CA -1.180 57.017 58.100 0.162 0.000 1.049 125 Y CB 2.144 40.684 38.460 0.134 0.000 1.239 125 Y HN 0.092 nan 8.280 nan 0.000 0.437 126 S N 5.031 120.450 115.700 -0.469 0.000 2.400 126 S HA 0.378 4.851 4.470 0.005 0.000 0.295 126 S C -1.173 173.331 174.600 -0.159 0.000 1.113 126 S CA -0.516 57.577 58.200 -0.177 0.000 1.064 126 S CB -0.619 62.482 63.200 -0.165 0.000 0.990 126 S HN 0.665 nan 8.310 nan 0.000 0.502 127 N N 3.076 121.855 118.700 0.131 0.000 2.439 127 N HA 0.209 4.952 4.740 0.005 0.000 0.249 127 N C 0.939 176.471 175.510 0.038 0.000 1.003 127 N CA -0.382 52.765 53.050 0.162 0.000 0.942 127 N CB 1.652 40.297 38.487 0.263 0.000 1.115 127 N HN 0.635 nan 8.380 nan 0.000 0.505 128 S N 1.291 116.977 115.700 -0.022 0.000 2.481 128 S HA -0.159 4.314 4.470 0.005 0.000 0.231 128 S C 1.409 175.952 174.600 -0.095 0.000 0.996 128 S CA 0.388 58.563 58.200 -0.043 0.000 0.942 128 S CB -0.165 63.012 63.200 -0.038 0.000 0.768 128 S HN 0.655 nan 8.310 nan 0.000 0.520 129 E N 0.786 120.851 120.200 -0.225 0.000 2.268 129 E HA -0.159 4.194 4.350 0.005 0.000 0.195 129 E C 0.259 176.606 176.600 -0.421 0.000 0.995 129 E CA 0.931 57.095 56.400 -0.393 0.000 0.836 129 E CB -0.552 28.804 29.700 -0.574 0.000 0.763 129 E HN 0.751 nan 8.360 nan 0.000 0.491 130 Y N 0.737 121.070 120.300 0.056 0.000 2.660 130 Y HA 0.322 4.876 4.550 0.006 0.000 0.254 130 Y C 0.140 176.066 175.900 0.043 0.000 1.176 130 Y CA -1.148 56.986 58.100 0.057 0.000 1.195 130 Y CB -0.074 38.434 38.460 0.080 0.000 1.190 130 Y HN -0.103 nan 8.280 nan 0.000 0.535 131 N N 0.994 119.757 118.700 0.105 0.000 2.747 131 N HA -0.198 4.546 4.740 0.005 0.000 0.249 131 N C -1.056 174.475 175.510 0.035 0.000 1.107 131 N CA 0.921 54.004 53.050 0.055 0.000 0.707 131 N CB -0.806 37.716 38.487 0.057 0.000 1.054 131 N HN 0.365 nan 8.380 nan 0.000 0.555 132 D N 0.995 121.424 120.400 0.049 0.000 2.455 132 D HA 0.166 4.809 4.640 0.005 0.000 0.241 132 D C -1.768 174.442 176.300 -0.150 0.000 1.138 132 D CA -0.613 53.371 54.000 -0.026 0.000 0.877 132 D CB 0.474 41.319 40.800 0.073 0.000 1.187 132 D HN 0.157 nan 8.370 nan 0.000 0.451 133 P HA 0.052 nan 4.420 nan 0.000 0.270 133 P C -1.999 175.187 177.300 -0.189 0.000 1.227 133 P CA -0.834 62.096 63.100 -0.283 0.000 0.788 133 P CB 0.048 31.489 31.700 -0.432 0.000 0.926 134 P HA 0.007 nan 4.420 nan 0.000 0.255 134 P C -0.198 177.092 177.300 -0.018 0.000 1.301 134 P CA 0.643 63.709 63.100 -0.056 0.000 0.817 134 P CB -0.014 31.662 31.700 -0.040 0.000 1.259 135 T N -4.236 110.335 114.554 0.029 0.000 2.787 135 T HA 0.332 4.685 4.350 0.005 0.000 0.297 135 T C -0.830 174.046 174.700 0.293 0.000 1.221 135 T CA -0.785 61.380 62.100 0.107 0.000 1.006 135 T CB 0.927 69.850 68.868 0.091 0.000 1.328 135 T HN -0.322 nan 8.240 nan 0.000 0.509 136 D N 2.249 122.798 120.400 0.248 0.000 2.478 136 D HA 0.316 4.960 4.640 0.005 0.000 0.234 136 D C 0.272 176.871 176.300 0.498 0.000 1.154 136 D CA 0.986 55.180 54.000 0.324 0.000 0.874 136 D CB 0.103 40.995 40.800 0.154 0.000 1.198 136 D HN 0.787 nan 8.370 nan 0.000 0.455 137 H N -2.176 117.133 119.070 0.399 0.000 3.014 137 H HA 0.503 5.062 4.556 0.005 0.000 0.337 137 H C -1.455 174.009 175.328 0.228 0.000 1.320 137 H CA -1.000 55.241 56.048 0.322 0.000 1.128 137 H CB -0.012 29.852 29.762 0.169 0.000 1.862 137 H HN 0.067 nan 8.280 nan 0.000 0.536 138 V N 0.711 120.693 119.914 0.113 0.000 2.483 138 V HA 0.694 4.817 4.120 0.005 0.000 0.295 138 V C 0.618 176.661 176.094 -0.085 0.000 1.035 138 V CA 0.103 62.259 62.300 -0.240 0.000 0.896 138 V CB 1.370 32.956 31.823 -0.395 0.000 0.986 138 V HN 1.045 nan 8.190 nan 0.000 0.447 139 G N 3.947 112.660 108.800 -0.145 0.000 2.619 139 G HA2 0.697 4.660 3.960 0.005 0.000 0.296 139 G HA3 0.697 4.660 3.960 0.005 0.000 0.296 139 G C -1.361 173.525 174.900 -0.022 0.000 1.334 139 G CA -0.626 44.474 45.100 -0.000 0.000 0.934 139 G HN 0.427 nan 8.290 nan 0.000 0.476 140 I N 1.867 122.453 120.570 0.027 0.000 2.328 140 I HA 0.310 4.483 4.170 0.005 0.000 0.287 140 I C -1.047 175.100 176.117 0.050 0.000 1.012 140 I CA -0.736 60.593 61.300 0.049 0.000 1.195 140 I CB 1.262 39.296 38.000 0.056 0.000 1.350 140 I HN 0.260 nan 8.210 nan 0.000 0.464 141 D N 5.982 126.422 120.400 0.066 0.000 2.256 141 D HA 0.394 5.037 4.640 0.005 0.000 0.240 141 D C -0.330 175.905 176.300 -0.109 0.000 1.062 141 D CA -0.201 53.817 54.000 0.030 0.000 0.832 141 D CB 2.860 43.775 40.800 0.192 0.000 1.135 141 D HN 0.080 nan 8.370 nan 0.000 0.484 142 V N 4.130 123.929 119.914 -0.193 0.000 2.305 142 V HA 0.200 4.323 4.120 0.005 0.000 0.275 142 V C 0.026 175.877 176.094 -0.406 0.000 1.020 142 V CA -0.801 61.342 62.300 -0.262 0.000 0.811 142 V CB 0.410 32.163 31.823 -0.116 0.000 1.031 142 V HN 0.557 nan 8.190 nan 0.000 0.439 143 N N 1.912 120.139 118.700 -0.790 0.000 2.741 143 N HA -0.178 4.565 4.740 0.005 0.000 0.250 143 N C -0.033 175.210 175.510 -0.445 0.000 1.115 143 N CA 1.558 54.196 53.050 -0.687 0.000 0.724 143 N CB -0.808 37.520 38.487 -0.265 0.000 1.090 143 N HN 0.897 nan 8.380 nan 0.000 0.558 144 S N -1.845 113.580 115.700 -0.459 0.000 2.608 144 S HA 0.331 4.804 4.470 0.005 0.000 0.285 144 S C 0.351 175.008 174.600 0.096 0.000 1.108 144 S CA -0.209 57.968 58.200 -0.039 0.000 0.858 144 S CB 0.816 63.991 63.200 -0.043 0.000 1.077 144 S HN 0.454 nan 8.310 nan 0.000 0.450 145 V N 0.136 120.098 119.914 0.079 0.000 3.646 145 V HA 0.408 4.532 4.120 0.005 0.000 0.277 145 V C 0.464 176.581 176.094 0.039 0.000 1.274 145 V CA 0.918 63.226 62.300 0.014 0.000 1.164 145 V CB -0.400 31.297 31.823 -0.209 0.000 0.926 145 V HN 0.734 nan 8.190 nan 0.000 0.442 146 D N 1.757 122.192 120.400 0.058 0.000 2.500 146 D HA 0.225 4.868 4.640 0.005 0.000 0.219 146 D C 0.110 176.447 176.300 0.062 0.000 1.137 146 D CA 0.146 54.205 54.000 0.097 0.000 0.946 146 D CB 0.683 41.548 40.800 0.108 0.000 1.022 146 D HN 0.386 nan 8.370 nan 0.000 0.518 147 S N 1.610 117.356 115.700 0.077 0.000 2.642 147 S HA -0.061 4.412 4.470 0.005 0.000 0.308 147 S C 1.807 176.432 174.600 0.040 0.000 1.255 147 S CA -0.493 57.746 58.200 0.065 0.000 1.057 147 S CB 1.454 64.712 63.200 0.097 0.000 0.785 147 S HN 0.365 nan 8.310 nan 0.000 0.500 148 V N 3.337 123.266 119.914 0.026 0.000 2.407 148 V HA -0.037 4.086 4.120 0.005 0.000 0.248 148 V C 0.997 177.105 176.094 0.024 0.000 1.055 148 V CA 1.666 63.976 62.300 0.017 0.000 1.049 148 V CB -0.244 31.584 31.823 0.008 0.000 0.662 148 V HN 0.809 nan 8.190 nan 0.000 0.455 149 K N -0.374 120.046 120.400 0.033 0.000 2.557 149 K HA 0.424 4.747 4.320 0.005 0.000 0.261 149 K C -0.937 175.692 176.600 0.049 0.000 0.932 149 K CA -0.235 56.073 56.287 0.035 0.000 0.829 149 K CB 2.220 34.738 32.500 0.030 0.000 1.358 149 K HN 0.212 nan 8.250 nan 0.000 0.430 150 T N -1.148 113.438 114.554 0.054 0.000 2.907 150 T HA 0.681 5.034 4.350 0.005 0.000 0.290 150 T C -1.292 173.456 174.700 0.081 0.000 1.066 150 T CA -0.779 61.373 62.100 0.087 0.000 1.012 150 T CB 1.812 70.736 68.868 0.094 0.000 1.184 150 T HN 0.302 nan 8.240 nan 0.000 0.522 151 V N 2.352 122.338 119.914 0.120 0.000 2.711 151 V HA 0.573 4.696 4.120 0.005 0.000 0.304 151 V C -2.721 173.503 176.094 0.216 0.000 1.097 151 V CA -2.268 60.109 62.300 0.128 0.000 0.906 151 V CB 2.564 34.444 31.823 0.095 0.000 1.015 151 V HN 0.926 nan 8.190 nan 0.000 0.427 152 P HA 0.200 nan 4.420 nan 0.000 0.268 152 P C -1.263 176.246 177.300 0.349 0.000 1.204 152 P CA 0.383 63.632 63.100 0.247 0.000 0.768 152 P CB 0.513 32.305 31.700 0.154 0.000 0.842 153 W N 3.490 124.875 121.300 0.141 0.000 3.098 153 W HA 0.556 5.220 4.660 0.006 0.000 0.367 153 W C -1.781 174.817 176.519 0.131 0.000 1.163 153 W CA -0.484 56.945 57.345 0.140 0.000 1.113 153 W CB 1.464 31.028 29.460 0.174 0.000 1.501 153 W HN 0.185 nan 8.180 nan 0.000 0.598 154 N N 1.470 119.746 118.700 -0.706 0.000 2.549 154 N HA 0.272 5.016 4.740 0.005 0.000 0.290 154 N C -1.902 172.935 175.510 -1.121 0.000 1.122 154 N CA -0.292 52.371 53.050 -0.645 0.000 0.885 154 N CB 2.089 40.389 38.487 -0.312 0.000 1.455 154 N HN 0.317 nan 8.380 nan 0.000 0.521 155 S N 2.393 117.583 115.700 -0.850 0.000 2.439 155 S HA 0.413 4.886 4.470 0.005 0.000 0.282 155 S C -0.552 173.883 174.600 -0.276 0.000 1.170 155 S CA -0.433 57.380 58.200 -0.645 0.000 1.054 155 S CB 0.047 63.084 63.200 -0.272 0.000 0.956 155 S HN 0.301 nan 8.310 nan 0.000 0.490 156 V N 5.397 125.195 119.914 -0.192 0.000 2.350 156 V HA 0.320 4.443 4.120 0.005 0.000 0.276 156 V C 0.628 176.705 176.094 -0.028 0.000 1.028 156 V CA -0.745 61.500 62.300 -0.093 0.000 0.860 156 V CB 1.274 33.047 31.823 -0.084 0.000 0.990 156 V HN 0.902 nan 8.190 nan 0.000 0.453 157 S N 4.284 119.974 115.700 -0.016 0.000 2.546 157 S HA 0.350 4.824 4.470 0.005 0.000 0.290 157 S C 1.408 176.013 174.600 0.009 0.000 1.262 157 S CA 0.982 59.185 58.200 0.006 0.000 1.083 157 S CB -0.233 62.969 63.200 0.004 0.000 0.859 157 S HN 1.836 nan 8.310 nan 0.000 0.495 158 G N 2.927 111.739 108.800 0.020 0.000 2.176 158 G HA2 -0.143 3.820 3.960 0.005 0.000 0.253 158 G HA3 -0.143 3.820 3.960 0.005 0.000 0.253 158 G C 0.205 175.114 174.900 0.013 0.000 0.979 158 G CA 0.114 45.225 45.100 0.018 0.000 0.641 158 G HN 1.404 nan 8.290 nan 0.000 0.530 159 A N -0.132 122.694 122.820 0.010 0.000 2.304 159 A HA 0.757 5.080 4.320 0.005 0.000 0.301 159 A C 0.368 177.938 177.584 -0.023 0.000 1.132 159 A CA -0.003 52.030 52.037 -0.007 0.000 0.819 159 A CB 1.407 20.397 19.000 -0.017 0.000 1.094 159 A HN 1.102 nan 8.150 nan 0.000 0.492 160 V N 3.045 122.933 119.914 -0.044 0.000 2.432 160 V HA 0.276 4.399 4.120 0.005 0.000 0.271 160 V C 0.009 176.006 176.094 -0.162 0.000 1.046 160 V CA -0.259 61.989 62.300 -0.087 0.000 0.945 160 V CB 0.945 32.739 31.823 -0.049 0.000 0.992 160 V HN 0.573 nan 8.190 nan 0.000 0.471 161 V N 5.935 125.638 119.914 -0.353 0.000 2.427 161 V HA 0.447 4.570 4.120 0.005 0.000 0.286 161 V C 0.003 175.802 176.094 -0.493 0.000 1.034 161 V CA -0.879 61.127 62.300 -0.491 0.000 0.893 161 V CB 1.662 32.942 31.823 -0.904 0.000 0.982 161 V HN 0.853 nan 8.190 nan 0.000 0.452 162 K N 3.409 123.628 120.400 -0.302 0.000 2.221 162 K HA 0.796 5.119 4.320 0.005 0.000 0.258 162 K C -1.217 175.207 176.600 -0.292 0.000 0.944 162 K CA -0.535 55.602 56.287 -0.251 0.000 0.823 162 K CB 2.253 34.669 32.500 -0.141 0.000 1.113 162 K HN 0.446 nan 8.250 nan 0.000 0.431 163 V N 1.645 121.292 119.914 -0.444 0.000 2.735 163 V HA 0.500 4.623 4.120 0.005 0.000 0.310 163 V C -0.688 175.124 176.094 -0.471 0.000 1.061 163 V CA -0.814 61.173 62.300 -0.522 0.000 0.913 163 V CB 2.250 33.539 31.823 -0.889 0.000 1.005 163 V HN 0.813 nan 8.190 nan 0.000 0.428 164 T N 3.132 117.537 114.554 -0.249 0.000 2.879 164 T HA 0.672 5.026 4.350 0.005 0.000 0.290 164 T C -0.772 173.892 174.700 -0.059 0.000 0.993 164 T CA -0.444 61.572 62.100 -0.140 0.000 0.975 164 T CB 1.746 70.566 68.868 -0.080 0.000 0.981 164 T HN 0.390 nan 8.240 nan 0.000 0.439 165 V N 4.474 124.390 119.914 0.002 0.000 2.656 165 V HA 0.624 4.748 4.120 0.005 0.000 0.307 165 V C -0.607 175.532 176.094 0.076 0.000 1.051 165 V CA -0.819 61.543 62.300 0.103 0.000 0.893 165 V CB 1.848 33.815 31.823 0.241 0.000 0.999 165 V HN 0.804 nan 8.190 nan 0.000 0.426 166 I N 4.172 124.751 120.570 0.015 0.000 2.498 166 I HA 0.448 4.621 4.170 0.005 0.000 0.290 166 I C -1.586 174.428 176.117 -0.171 0.000 1.032 166 I CA -0.763 60.478 61.300 -0.099 0.000 1.073 166 I CB 2.195 40.139 38.000 -0.093 0.000 1.251 166 I HN 0.627 nan 8.210 nan 0.000 0.426 167 Y N 4.926 124.897 120.300 -0.548 0.000 2.326 167 Y HA 0.391 4.944 4.550 0.004 0.000 0.331 167 Y C -0.786 174.913 175.900 -0.336 0.000 0.962 167 Y CA -0.840 56.930 58.100 -0.550 0.000 1.167 167 Y CB 1.367 39.230 38.460 -0.994 0.000 1.148 167 Y HN 0.566 nan 8.280 nan 0.000 0.463 168 D N 3.061 123.049 120.400 -0.687 0.000 2.329 168 D HA 0.210 4.853 4.640 0.005 0.000 0.232 168 D C 0.689 176.646 176.300 -0.571 0.000 1.088 168 D CA -0.002 53.731 54.000 -0.445 0.000 0.835 168 D CB 1.449 42.074 40.800 -0.292 0.000 1.078 168 D HN 0.558 nan 8.370 nan 0.000 0.495 169 S N 2.282 117.829 115.700 -0.254 0.000 2.353 169 S HA -0.222 4.251 4.470 0.005 0.000 0.222 169 S C 1.863 176.401 174.600 -0.103 0.000 1.035 169 S CA 1.142 59.295 58.200 -0.077 0.000 1.025 169 S CB -0.599 62.662 63.200 0.102 0.000 0.902 169 S HN 0.455 nan 8.310 nan 0.000 0.440 170 S N 2.259 117.905 115.700 -0.089 0.000 2.365 170 S HA -0.139 4.335 4.470 0.005 0.000 0.225 170 S C 2.248 176.791 174.600 -0.096 0.000 1.039 170 S CA 1.909 60.067 58.200 -0.069 0.000 1.033 170 S CB -1.211 61.956 63.200 -0.055 0.000 0.887 170 S HN 0.930 nan 8.310 nan 0.000 0.447 171 T N -1.180 113.286 114.554 -0.147 0.000 3.081 171 T HA 0.255 4.608 4.350 0.005 0.000 0.250 171 T C 0.424 175.020 174.700 -0.174 0.000 1.100 171 T CA 0.093 62.111 62.100 -0.136 0.000 1.038 171 T CB -0.462 68.328 68.868 -0.130 0.000 0.962 171 T HN 0.398 nan 8.240 nan 0.000 0.516 172 K N 1.210 121.440 120.400 -0.283 0.000 3.069 172 K HA -0.129 4.194 4.320 0.005 0.000 0.267 172 K C -0.679 175.696 176.600 -0.375 0.000 1.082 172 K CA 0.709 56.790 56.287 -0.343 0.000 0.782 172 K CB -2.511 29.977 32.500 -0.020 0.000 1.230 172 K HN 0.478 nan 8.250 nan 0.000 0.488 173 T N 1.159 115.430 114.554 -0.473 0.000 2.799 173 T HA 0.428 4.781 4.350 0.005 0.000 0.286 173 T C -0.279 174.264 174.700 -0.261 0.000 0.973 173 T CA -0.744 61.201 62.100 -0.258 0.000 1.035 173 T CB 1.369 70.136 68.868 -0.168 0.000 0.932 173 T HN 0.180 nan 8.240 nan 0.000 0.469 174 L N 4.560 125.791 121.223 0.014 0.000 2.262 174 L HA 0.554 4.897 4.340 0.005 0.000 0.288 174 L C -0.043 176.876 176.870 0.082 0.000 1.035 174 L CA -0.069 54.868 54.840 0.162 0.000 0.820 174 L CB 0.457 42.699 42.059 0.306 0.000 1.204 174 L HN 0.733 nan 8.230 nan 0.000 0.424 175 S N 3.973 119.699 115.700 0.044 0.000 2.513 175 S HA 0.900 5.373 4.470 0.005 0.000 0.299 175 S C -0.746 173.886 174.600 0.053 0.000 1.087 175 S CA -0.779 57.441 58.200 0.034 0.000 1.012 175 S CB 1.847 65.044 63.200 -0.004 0.000 1.044 175 S HN 0.330 nan 8.310 nan 0.000 0.485 176 V N 1.157 121.103 119.914 0.053 0.000 2.680 176 V HA 0.907 5.030 4.120 0.005 0.000 0.309 176 V C -0.037 176.075 176.094 0.030 0.000 1.052 176 V CA -0.739 61.595 62.300 0.056 0.000 0.908 176 V CB 1.496 33.363 31.823 0.074 0.000 1.001 176 V HN 1.265 nan 8.190 nan 0.000 0.431 177 A N 3.541 126.370 122.820 0.015 0.000 2.359 177 A HA 0.844 5.167 4.320 0.005 0.000 0.303 177 A C -1.063 176.520 177.584 -0.001 0.000 1.066 177 A CA -0.533 51.509 52.037 0.008 0.000 0.730 177 A CB 1.710 20.708 19.000 -0.004 0.000 1.211 177 A HN 0.709 nan 8.150 nan 0.000 0.439 178 V N 2.630 122.560 119.914 0.027 0.000 2.357 178 V HA 0.401 4.524 4.120 0.005 0.000 0.284 178 V C 0.070 176.198 176.094 0.058 0.000 1.018 178 V CA -0.373 61.947 62.300 0.033 0.000 0.841 178 V CB 1.437 33.298 31.823 0.064 0.000 0.991 178 V HN 0.877 nan 8.190 nan 0.000 0.437 179 T N 4.635 119.194 114.554 0.009 0.000 2.727 179 T HA 0.281 4.634 4.350 0.005 0.000 0.298 179 T C 0.288 175.016 174.700 0.047 0.000 0.942 179 T CA -0.284 61.830 62.100 0.024 0.000 0.997 179 T CB 0.242 69.103 68.868 -0.013 0.000 0.917 179 T HN 0.572 nan 8.240 nan 0.000 0.487 180 N N 1.678 120.442 118.700 0.106 0.000 2.317 180 N HA 0.115 4.858 4.740 0.005 0.000 0.245 180 N C 1.189 176.721 175.510 0.038 0.000 1.294 180 N CA -0.647 52.472 53.050 0.114 0.000 0.924 180 N CB 0.562 39.139 38.487 0.151 0.000 1.186 180 N HN 0.561 nan 8.380 nan 0.000 0.495 181 D N -0.622 119.789 120.400 0.018 0.000 2.144 181 D HA -0.109 4.534 4.640 0.005 0.000 0.200 181 D C 0.988 177.289 176.300 0.001 0.000 0.978 181 D CA 1.153 55.151 54.000 -0.003 0.000 0.833 181 D CB -0.156 40.635 40.800 -0.014 0.000 0.961 181 D HN 0.730 nan 8.370 nan 0.000 0.470 182 N N -1.631 117.072 118.700 0.005 0.000 2.521 182 N HA 0.033 4.776 4.740 0.005 0.000 0.188 182 N C 1.349 176.866 175.510 0.012 0.000 1.146 182 N CA 0.703 53.757 53.050 0.006 0.000 0.893 182 N CB 0.442 38.931 38.487 0.003 0.000 0.975 182 N HN 0.211 nan 8.380 nan 0.000 0.451 183 G N 0.390 109.199 108.800 0.016 0.000 2.317 183 G HA2 -0.275 3.688 3.960 0.005 0.000 0.227 183 G HA3 -0.275 3.688 3.960 0.005 0.000 0.227 183 G C -0.383 174.534 174.900 0.029 0.000 1.042 183 G CA 0.135 45.245 45.100 0.017 0.000 0.623 183 G HN 0.463 nan 8.290 nan 0.000 0.509 184 D N 1.468 121.892 120.400 0.040 0.000 2.472 184 D HA 0.448 5.092 4.640 0.005 0.000 0.237 184 D C 1.017 177.363 176.300 0.078 0.000 1.141 184 D CA 0.864 54.898 54.000 0.056 0.000 0.875 184 D CB 0.728 41.566 40.800 0.064 0.000 1.192 184 D HN 0.929 nan 8.370 nan 0.000 0.450 185 I N -2.021 118.594 120.570 0.074 0.000 2.648 185 I HA 0.619 4.792 4.170 0.005 0.000 0.304 185 I C -0.297 175.884 176.117 0.107 0.000 1.009 185 I CA -0.526 60.823 61.300 0.082 0.000 1.114 185 I CB 2.244 40.273 38.000 0.048 0.000 1.293 185 I HN -0.010 nan 8.210 nan 0.000 0.449 186 T N 2.670 117.296 114.554 0.121 0.000 2.861 186 T HA 0.673 5.027 4.350 0.005 0.000 0.287 186 T C -0.314 174.429 174.700 0.072 0.000 1.003 186 T CA -0.585 61.591 62.100 0.127 0.000 0.977 186 T CB 1.663 70.656 68.868 0.209 0.000 0.996 186 T HN 0.961 nan 8.240 nan 0.000 0.448 187 T N 0.284 114.873 114.554 0.058 0.000 2.901 187 T HA 0.872 5.226 4.350 0.005 0.000 0.293 187 T C -0.893 173.826 174.700 0.031 0.000 1.084 187 T CA -0.889 61.232 62.100 0.036 0.000 1.008 187 T CB 1.735 70.620 68.868 0.028 0.000 1.170 187 T HN 0.680 nan 8.240 nan 0.000 0.509 188 I N 0.388 120.972 120.570 0.023 0.000 2.753 188 I HA 0.666 4.839 4.170 0.005 0.000 0.291 188 I C -1.686 174.447 176.117 0.027 0.000 1.425 188 I CA -0.722 60.592 61.300 0.023 0.000 1.039 188 I CB 1.672 39.678 38.000 0.011 0.000 1.349 188 I HN 1.235 nan 8.210 nan 0.000 0.430 189 A N 5.210 128.046 122.820 0.026 0.000 2.515 189 A HA 0.912 5.235 4.320 0.005 0.000 0.296 189 A C -1.443 176.158 177.584 0.030 0.000 1.094 189 A CA -0.445 51.608 52.037 0.027 0.000 0.718 189 A CB 2.134 21.140 19.000 0.009 0.000 1.307 189 A HN 0.629 nan 8.150 nan 0.000 0.408 190 Q N 0.145 119.969 119.800 0.039 0.000 2.438 190 Q HA 0.492 4.836 4.340 0.005 0.000 0.272 190 Q C -2.162 173.867 176.000 0.049 0.000 0.994 190 Q CA -0.402 55.426 55.803 0.041 0.000 0.887 190 Q CB 1.972 30.742 28.738 0.052 0.000 1.432 190 Q HN 0.795 nan 8.270 nan 0.000 0.392 191 V N 3.704 123.637 119.914 0.032 0.000 2.427 191 V HA 0.539 4.662 4.120 0.005 0.000 0.268 191 V C -0.557 175.580 176.094 0.072 0.000 1.046 191 V CA -0.212 62.107 62.300 0.032 0.000 0.970 191 V CB 1.019 32.843 31.823 0.001 0.000 1.001 191 V HN 0.601 nan 8.190 nan 0.000 0.476 192 V N 3.945 123.947 119.914 0.147 0.000 2.577 192 V HA 0.366 4.489 4.120 0.005 0.000 0.303 192 V C -0.491 175.724 176.094 0.201 0.000 1.042 192 V CA -0.818 61.576 62.300 0.155 0.000 0.872 192 V CB 2.118 34.039 31.823 0.164 0.000 0.998 192 V HN 0.803 nan 8.190 nan 0.000 0.423 193 D N 3.759 124.216 120.400 0.094 0.000 2.365 193 D HA 0.321 4.964 4.640 0.005 0.000 0.237 193 D C 0.966 177.275 176.300 0.015 0.000 1.190 193 D CA -0.024 54.013 54.000 0.061 0.000 0.867 193 D CB 1.225 42.020 40.800 -0.009 0.000 1.050 193 D HN 0.457 nan 8.370 nan 0.000 0.491 194 L N 3.401 124.640 121.223 0.027 0.000 2.156 194 L HA -0.073 4.271 4.340 0.005 0.000 0.208 194 L C 2.385 179.187 176.870 -0.113 0.000 1.095 194 L CA 0.642 55.459 54.840 -0.038 0.000 0.770 194 L CB -0.222 41.794 42.059 -0.070 0.000 0.914 194 L HN 0.410 nan 8.230 nan 0.000 0.439 195 K N 0.706 120.922 120.400 -0.308 0.000 2.097 195 K HA -0.182 4.141 4.320 0.005 0.000 0.206 195 K C 2.075 178.344 176.600 -0.552 0.000 1.049 195 K CA 1.429 57.193 56.287 -0.872 0.000 0.933 195 K CB 0.019 31.956 32.500 -0.938 0.000 0.717 195 K HN 0.280 nan 8.250 nan 0.000 0.442 196 A N 0.876 123.532 122.820 -0.273 0.000 1.930 196 A HA -0.043 4.280 4.320 0.005 0.000 0.215 196 A C 1.749 179.307 177.584 -0.043 0.000 1.176 196 A CA 0.993 52.945 52.037 -0.143 0.000 0.632 196 A CB -0.022 18.915 19.000 -0.105 0.000 0.819 196 A HN 0.116 nan 8.150 nan 0.000 0.445 197 K N -0.964 119.431 120.400 -0.008 0.000 2.284 197 K HA 0.364 4.688 4.320 0.005 0.000 0.198 197 K C 0.204 176.922 176.600 0.197 0.000 1.048 197 K CA 0.379 56.700 56.287 0.057 0.000 0.987 197 K CB -0.046 32.464 32.500 0.016 0.000 0.800 197 K HN 0.435 nan 8.250 nan 0.000 0.486 198 L N 1.631 122.957 121.223 0.172 0.000 2.333 198 L HA 0.407 4.750 4.340 0.005 0.000 0.263 198 L C -2.403 174.712 176.870 0.409 0.000 1.014 198 L CA -2.286 52.682 54.840 0.213 0.000 0.820 198 L CB 2.428 44.530 42.059 0.071 0.000 1.352 198 L HN -0.129 nan 8.230 nan 0.000 0.421 199 P HA 0.169 nan 4.420 nan 0.000 0.277 199 P C -0.250 177.099 177.300 0.082 0.000 1.271 199 P CA -0.350 62.905 63.100 0.259 0.000 0.795 199 P CB 0.908 32.667 31.700 0.097 0.000 1.101 200 E N -0.187 119.727 120.200 -0.478 0.000 2.085 200 E HA -0.143 4.210 4.350 0.005 0.000 0.194 200 E C 0.692 177.083 176.600 -0.348 0.000 0.994 200 E CA 1.210 57.065 56.400 -0.909 0.000 0.801 200 E CB -0.061 29.082 29.700 -0.928 0.000 0.743 200 E HN 0.338 nan 8.360 nan 0.000 0.453 201 R N 0.605 120.979 120.500 -0.211 0.000 2.393 201 R HA 0.341 4.684 4.340 0.005 0.000 0.310 201 R C -0.715 175.524 176.300 -0.103 0.000 0.968 201 R CA -0.436 55.595 56.100 -0.115 0.000 0.867 201 R CB 1.750 31.988 30.300 -0.102 0.000 1.124 201 R HN -0.036 nan 8.270 nan 0.000 0.450 202 V N -0.959 118.895 119.914 -0.101 0.000 3.182 202 V HA 0.676 4.799 4.120 0.005 0.000 0.308 202 V C -1.160 174.823 176.094 -0.185 0.000 1.240 202 V CA -1.070 61.115 62.300 -0.192 0.000 1.063 202 V CB 2.510 34.141 31.823 -0.320 0.000 1.076 202 V HN 0.626 nan 8.190 nan 0.000 0.446 203 K N 0.772 120.989 120.400 -0.305 0.000 2.422 203 K HA 0.710 5.033 4.320 0.005 0.000 0.251 203 K C -1.963 174.324 176.600 -0.523 0.000 0.933 203 K CA -0.302 55.836 56.287 -0.248 0.000 0.798 203 K CB 2.425 34.810 32.500 -0.193 0.000 1.238 203 K HN 0.602 nan 8.250 nan 0.000 0.428 204 F N 0.317 120.040 119.950 -0.377 0.000 2.450 204 F HA 0.702 5.232 4.527 0.005 0.000 0.332 204 F C 0.880 176.310 175.800 -0.617 0.000 1.093 204 F CA -0.111 57.546 58.000 -0.573 0.000 1.003 204 F CB 2.255 41.068 39.000 -0.311 0.000 1.151 204 F HN 0.673 nan 8.300 nan 0.000 0.474 205 G N 1.048 109.243 108.800 -1.008 0.000 2.490 205 G HA2 0.585 4.548 3.960 0.005 0.000 0.308 205 G HA3 0.585 4.548 3.960 0.005 0.000 0.308 205 G C -2.242 171.987 174.900 -1.117 0.000 1.286 205 G CA -0.760 43.782 45.100 -0.930 0.000 0.825 205 G HN 0.280 nan 8.290 nan 0.000 0.479 206 F N 0.042 119.811 119.950 -0.301 0.000 2.563 206 F HA 0.824 5.355 4.527 0.005 0.000 0.316 206 F C 0.397 176.222 175.800 0.043 0.000 1.076 206 F CA -0.879 57.048 58.000 -0.121 0.000 0.921 206 F CB 2.729 41.540 39.000 -0.315 0.000 1.209 206 F HN 0.538 nan 8.300 nan 0.000 0.462 207 S N 1.462 117.260 115.700 0.163 0.000 2.548 207 S HA 0.926 5.399 4.470 0.005 0.000 0.276 207 S C -1.412 173.087 174.600 -0.169 0.000 1.129 207 S CA -0.267 57.891 58.200 -0.071 0.000 0.931 207 S CB 1.390 64.387 63.200 -0.337 0.000 1.068 207 S HN 1.126 nan 8.310 nan 0.000 0.480 208 A N 2.347 125.027 122.820 -0.232 0.000 2.515 208 A HA 0.981 5.304 4.320 0.005 0.000 0.296 208 A C -0.302 177.075 177.584 -0.346 0.000 1.094 208 A CA -0.281 51.511 52.037 -0.407 0.000 0.718 208 A CB 1.592 20.201 19.000 -0.652 0.000 1.307 208 A HN 1.887 nan 8.150 nan 0.000 0.408 209 S N -0.604 114.869 115.700 -0.379 0.000 2.672 209 S HA 0.950 5.423 4.470 0.005 0.000 0.271 209 S C -0.243 174.293 174.600 -0.106 0.000 1.171 209 S CA -0.089 57.993 58.200 -0.197 0.000 0.817 209 S CB 1.135 64.240 63.200 -0.159 0.000 1.150 209 S HN 2.453 nan 8.310 nan 0.000 0.478 210 G N -0.022 108.750 108.800 -0.046 0.000 2.600 210 G HA2 0.689 4.653 3.960 0.005 0.000 0.293 210 G HA3 0.689 4.653 3.960 0.005 0.000 0.293 210 G C -0.625 174.253 174.900 -0.038 0.000 1.408 210 G CA -0.032 45.062 45.100 -0.010 0.000 0.782 210 G HN 1.609 nan 8.290 nan 0.000 0.482 211 S N -1.243 114.431 115.700 -0.044 0.000 2.788 211 S HA 0.570 5.043 4.470 0.005 0.000 0.291 211 S C 1.404 175.995 174.600 -0.016 0.000 1.061 211 S CA -0.030 58.147 58.200 -0.039 0.000 0.923 211 S CB 0.892 64.055 63.200 -0.061 0.000 1.339 211 S HN 1.006 nan 8.310 nan 0.000 0.591 212 L N 0.414 121.640 121.223 0.005 0.000 2.044 212 L HA 0.281 4.624 4.340 0.005 0.000 0.205 212 L C 1.972 178.922 176.870 0.134 0.000 1.075 212 L CA 1.941 56.810 54.840 0.049 0.000 0.747 212 L CB -0.845 41.235 42.059 0.034 0.000 0.903 212 L HN 0.891 nan 8.230 nan 0.000 0.435 213 G N -1.515 107.346 108.800 0.102 0.000 3.159 213 G HA2 0.266 4.230 3.960 0.005 0.000 0.232 213 G HA3 0.266 4.230 3.960 0.005 0.000 0.232 213 G C 0.501 175.513 174.900 0.187 0.000 1.116 213 G CA 0.359 45.551 45.100 0.154 0.000 0.767 213 G HN 0.456 nan 8.290 nan 0.000 0.547 214 G N 0.664 109.522 108.800 0.096 0.000 2.866 214 G HA2 0.627 4.590 3.960 0.005 0.000 0.318 214 G HA3 0.627 4.590 3.960 0.005 0.000 0.318 214 G C -0.500 174.407 174.900 0.011 0.000 1.336 214 G CA -0.694 44.417 45.100 0.017 0.000 1.067 214 G HN 0.253 nan 8.290 nan 0.000 0.515 215 R N 1.364 121.875 120.500 0.018 0.000 2.707 215 R HA 0.698 5.041 4.340 0.005 0.000 0.272 215 R C -0.947 175.305 176.300 -0.080 0.000 1.011 215 R CA -1.005 55.036 56.100 -0.098 0.000 0.893 215 R CB 2.374 32.445 30.300 -0.381 0.000 1.233 215 R HN 0.683 nan 8.270 nan 0.000 0.464 216 Q N 1.105 120.816 119.800 -0.149 0.000 2.687 216 Q HA 0.395 4.738 4.340 0.005 0.000 0.295 216 Q C -1.458 174.306 176.000 -0.394 0.000 0.920 216 Q CA -0.920 54.743 55.803 -0.233 0.000 0.766 216 Q CB 1.332 29.943 28.738 -0.211 0.000 1.467 216 Q HN 0.534 nan 8.270 nan 0.000 0.415 217 I N 1.960 122.350 120.570 -0.300 0.000 2.441 217 I HA 0.218 4.392 4.170 0.005 0.000 0.287 217 I C -0.691 175.238 176.117 -0.313 0.000 1.049 217 I CA -0.228 60.941 61.300 -0.217 0.000 1.381 217 I CB 0.468 38.415 38.000 -0.088 0.000 1.409 217 I HN 0.508 nan 8.210 nan 0.000 0.523 218 H N 6.655 125.723 119.070 -0.004 0.000 2.762 218 H HA 0.566 5.125 4.556 0.005 0.000 0.310 218 H C -0.928 174.386 175.328 -0.022 0.000 1.004 218 H CA -0.475 55.563 56.048 -0.018 0.000 1.267 218 H CB 0.862 30.594 29.762 -0.051 0.000 1.437 218 H HN 0.367 nan 8.280 nan 0.000 0.498 219 L N 4.013 125.293 121.223 0.095 0.000 2.346 219 L HA 0.460 4.803 4.340 0.005 0.000 0.276 219 L C -0.609 176.286 176.870 0.041 0.000 1.006 219 L CA -0.957 53.920 54.840 0.061 0.000 0.817 219 L CB 1.965 44.072 42.059 0.081 0.000 1.272 219 L HN 0.517 nan 8.230 nan 0.000 0.421 220 I N 2.840 123.379 120.570 -0.050 0.000 2.339 220 I HA 0.322 4.495 4.170 0.005 0.000 0.290 220 I C 0.769 176.969 176.117 0.138 0.000 0.994 220 I CA -0.110 61.106 61.300 -0.141 0.000 1.191 220 I CB 1.638 39.291 38.000 -0.578 0.000 1.343 220 I HN 0.728 nan 8.210 nan 0.000 0.458 221 R N 3.069 123.702 120.500 0.221 0.000 2.225 221 R HA 0.168 4.511 4.340 0.005 0.000 0.194 221 R C 0.174 176.673 176.300 0.332 0.000 0.957 221 R CA 0.258 56.524 56.100 0.277 0.000 1.042 221 R CB 0.418 30.813 30.300 0.158 0.000 1.004 221 R HN 0.759 nan 8.270 nan 0.000 0.509 222 S N -1.337 114.595 115.700 0.386 0.000 2.588 222 S HA 0.542 5.015 4.470 0.005 0.000 0.269 222 S C -2.099 172.901 174.600 0.668 0.000 1.157 222 S CA -0.998 57.426 58.200 0.373 0.000 0.824 222 S CB 2.082 65.413 63.200 0.220 0.000 1.126 222 S HN 0.256 nan 8.310 nan 0.000 0.464 223 W N 1.763 123.333 121.300 0.450 0.000 4.020 223 W HA 0.606 5.270 4.660 0.008 0.000 0.293 223 W C -1.598 175.226 176.519 0.508 0.000 1.236 223 W CA -0.310 57.394 57.345 0.598 0.000 1.265 223 W CB 1.111 31.068 29.460 0.827 0.000 1.248 223 W HN 1.233 nan 8.180 nan 0.000 0.501 224 S N 4.378 120.319 115.700 0.402 0.000 2.568 224 S HA 0.914 5.387 4.470 0.005 0.000 0.293 224 S C -1.468 173.036 174.600 -0.161 0.000 1.089 224 S CA -0.666 57.519 58.200 -0.024 0.000 0.945 224 S CB 2.889 66.081 63.200 -0.013 0.000 1.077 224 S HN 0.719 nan 8.310 nan 0.000 0.485 225 F N 0.297 119.764 119.950 -0.806 0.000 2.650 225 F HA 0.645 5.174 4.527 0.003 0.000 0.310 225 F C -1.546 173.822 175.800 -0.719 0.000 1.112 225 F CA -0.015 57.482 58.000 -0.838 0.000 0.986 225 F CB 2.003 40.083 39.000 -1.533 0.000 1.285 225 F HN 0.752 nan 8.300 nan 0.000 0.440 226 T N 3.301 117.270 114.554 -0.975 0.000 3.109 226 T HA 0.550 4.903 4.350 0.005 0.000 0.311 226 T C -1.306 172.997 174.700 -0.662 0.000 1.011 226 T CA -0.801 60.940 62.100 -0.599 0.000 1.026 226 T CB 1.387 70.073 68.868 -0.303 0.000 1.047 226 T HN 0.692 nan 8.240 nan 0.000 0.448 227 S N 1.836 117.329 115.700 -0.346 0.000 2.536 227 S HA 0.886 5.360 4.470 0.005 0.000 0.298 227 S C -0.702 173.917 174.600 0.032 0.000 1.083 227 S CA -0.780 57.373 58.200 -0.078 0.000 0.995 227 S CB 1.987 65.276 63.200 0.150 0.000 1.058 227 S HN 0.516 nan 8.310 nan 0.000 0.488 228 T N 2.578 117.177 114.554 0.074 0.000 2.928 228 T HA 0.553 4.906 4.350 0.005 0.000 0.296 228 T C -1.495 173.269 174.700 0.106 0.000 1.000 228 T CA -0.461 61.679 62.100 0.068 0.000 0.989 228 T CB 1.212 70.097 68.868 0.028 0.000 1.005 228 T HN 0.686 nan 8.240 nan 0.000 0.442 229 L N 4.386 125.672 121.223 0.105 0.000 2.356 229 L HA 0.693 5.036 4.340 0.005 0.000 0.277 229 L C -1.058 175.864 176.870 0.087 0.000 0.996 229 L CA -0.664 54.247 54.840 0.119 0.000 0.822 229 L CB 0.934 43.074 42.059 0.136 0.000 1.256 229 L HN 0.639 nan 8.230 nan 0.000 0.413 230 I N 3.693 124.313 120.570 0.082 0.000 2.441 230 I HA 0.191 4.364 4.170 0.005 0.000 0.287 230 I C 0.874 177.030 176.117 0.065 0.000 1.049 230 I CA 0.238 61.575 61.300 0.062 0.000 1.381 230 I CB 1.497 39.528 38.000 0.052 0.000 1.409 230 I HN 0.798 nan 8.210 nan 0.000 0.523 231 T N 0.855 115.441 114.554 0.052 0.000 3.240 231 T HA 0.272 4.626 4.350 0.005 0.000 0.248 231 T C 0.084 174.809 174.700 0.041 0.000 0.929 231 T CA -0.443 61.686 62.100 0.049 0.000 0.939 231 T CB -0.228 68.665 68.868 0.042 0.000 1.114 231 T HN 0.704 nan 8.240 nan 0.000 0.558 232 T N 0.000 114.580 114.554 0.043 0.000 3.816 232 T HA 0.000 4.353 4.350 0.005 0.000 0.228 232 T CA 0.000 62.121 62.100 0.035 0.000 1.349 232 T CB 0.000 68.885 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658