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 1i78_1_B DATA FIRST_RESID 11 DATA SEQUENCE NINADISLGT LSGKTKERVY LAEEGGRKVS QLDWKFNNAA IIKGAINWDL DATA SEQUENCE MPQISIGAAG WTTLGSRGGN MVDQDWMDSS NPGTWTDEAR HPDTQLNYAN DATA SEQUENCE EFDLNIKGWL LNEPNYRLGL MAGYQESRYS FTARGGSYIY SSEEGFRDDI DATA SEQUENCE GSFPNGERAI GYKQRFKMPY IGLTGSYRYE DFELGGTFKY SGWVESSDND DATA SEQUENCE EHYDPKGRIT YRSKVKDQNY YSVAVNAGYY VTPNAKVYVE GAWNRVTNKK DATA SEQUENCE GNTSLYDHNN NTSDYSKNGA GIENYNFITT AGLKYTF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.647 175.510 0.228 0.000 1.280 11 N CA 0.000 53.140 53.050 0.150 0.000 0.885 11 N CB 0.000 38.555 38.487 0.114 0.000 1.341 12 I N 1.794 122.514 120.570 0.251 0.000 2.785 12 I HA 0.603 4.773 4.170 0.000 0.000 0.302 12 I C -0.723 175.643 176.117 0.415 0.000 1.069 12 I CA -1.011 60.494 61.300 0.341 0.000 1.045 12 I CB 2.250 40.408 38.000 0.263 0.000 1.236 12 I HN 0.715 nan 8.210 nan 0.000 0.429 13 N N 2.793 121.748 118.700 0.425 0.000 2.484 13 N HA 0.781 5.522 4.740 0.000 0.000 0.269 13 N C -1.520 174.240 175.510 0.416 0.000 1.237 13 N CA -0.772 52.507 53.050 0.383 0.000 0.838 13 N CB 2.083 40.680 38.487 0.183 0.000 1.593 13 N HN 0.703 nan 8.380 nan 0.000 0.485 14 A N 0.261 123.331 122.820 0.418 0.000 2.365 14 A HA 0.654 4.974 4.320 0.000 0.000 0.318 14 A C -1.547 176.186 177.584 0.248 0.000 1.091 14 A CA -0.577 51.681 52.037 0.368 0.000 0.763 14 A CB 1.254 20.545 19.000 0.485 0.000 1.248 14 A HN 0.725 nan 8.150 nan 0.000 0.442 15 D N 2.078 122.608 120.400 0.217 0.000 2.549 15 D HA 0.544 5.185 4.640 0.000 0.000 0.251 15 D C -1.258 175.155 176.300 0.188 0.000 1.153 15 D CA 0.017 54.139 54.000 0.203 0.000 0.861 15 D CB 1.035 41.944 40.800 0.181 0.000 1.207 15 D HN 0.431 nan 8.370 nan 0.000 0.543 16 I N 2.409 123.078 120.570 0.166 0.000 2.465 16 I HA 0.341 4.511 4.170 0.000 0.000 0.291 16 I C 0.028 176.194 176.117 0.081 0.000 1.014 16 I CA -0.484 60.886 61.300 0.117 0.000 1.093 16 I CB 1.895 39.944 38.000 0.082 0.000 1.267 16 I HN 0.319 nan 8.210 nan 0.000 0.431 17 S N 6.490 122.228 115.700 0.064 0.000 2.618 17 S HA 0.825 5.295 4.470 0.000 0.000 0.277 17 S C -1.096 173.492 174.600 -0.020 0.000 1.138 17 S CA -0.921 57.274 58.200 -0.008 0.000 0.844 17 S CB 2.172 65.381 63.200 0.015 0.000 1.127 17 S HN 0.450 nan 8.310 nan 0.000 0.474 18 L N 0.595 121.779 121.223 -0.065 0.000 2.381 18 L HA 0.922 5.262 4.340 0.000 0.000 0.268 18 L C 0.473 177.284 176.870 -0.097 0.000 0.997 18 L CA -0.372 54.431 54.840 -0.062 0.000 0.818 18 L CB 2.155 44.182 42.059 -0.054 0.000 1.310 18 L HN 1.171 nan 8.230 nan 0.000 0.416 19 G N 0.234 108.969 108.800 -0.109 0.000 2.348 19 G HA2 0.504 4.465 3.960 0.000 0.000 0.296 19 G HA3 0.504 4.465 3.960 0.000 0.000 0.296 19 G C -1.294 173.506 174.900 -0.168 0.000 1.258 19 G CA 0.061 45.070 45.100 -0.152 0.000 0.868 19 G HN 0.572 nan 8.290 nan 0.000 0.488 20 T N -2.214 112.201 114.554 -0.232 0.000 2.924 20 T HA 0.742 5.092 4.350 0.000 0.000 0.291 20 T C -1.088 173.420 174.700 -0.319 0.000 1.045 20 T CA -0.686 61.283 62.100 -0.218 0.000 1.015 20 T CB 1.968 70.728 68.868 -0.180 0.000 1.103 20 T HN 1.546 nan 8.240 nan 0.000 0.496 21 L N 0.911 122.011 121.223 -0.206 0.000 2.409 21 L HA 0.800 5.140 4.340 0.000 0.000 0.272 21 L C -1.116 175.723 176.870 -0.053 0.000 0.980 21 L CA -0.195 54.523 54.840 -0.203 0.000 0.826 21 L CB 2.136 44.097 42.059 -0.165 0.000 1.268 21 L HN 0.852 nan 8.230 nan 0.000 0.407 22 S N 2.971 118.538 115.700 -0.223 0.000 2.538 22 S HA 0.992 5.463 4.470 0.000 0.000 0.288 22 S C -0.220 174.085 174.600 -0.493 0.000 1.108 22 S CA -0.192 57.788 58.200 -0.366 0.000 0.971 22 S CB 1.697 64.803 63.200 -0.156 0.000 1.041 22 S HN 1.126 nan 8.310 nan 0.000 0.483 23 G N 1.283 109.517 108.800 -0.943 0.000 2.682 23 G HA2 0.741 4.701 3.960 0.000 0.000 0.303 23 G HA3 0.741 4.701 3.960 0.000 0.000 0.303 23 G C -1.974 172.752 174.900 -0.290 0.000 1.341 23 G CA -0.653 44.154 45.100 -0.488 0.000 0.784 23 G HN 0.612 nan 8.290 nan 0.000 0.497 24 K N -0.721 119.710 120.400 0.051 0.000 2.557 24 K HA 0.601 4.921 4.320 0.000 0.000 0.261 24 K C -1.992 174.732 176.600 0.206 0.000 0.932 24 K CA -0.504 55.883 56.287 0.167 0.000 0.829 24 K CB 2.436 35.038 32.500 0.170 0.000 1.358 24 K HN 0.738 nan 8.250 nan 0.000 0.430 25 T N 2.495 117.189 114.554 0.233 0.000 2.916 25 T HA 0.481 4.831 4.350 0.000 0.000 0.298 25 T C -1.719 173.125 174.700 0.241 0.000 1.031 25 T CA -0.694 61.543 62.100 0.228 0.000 0.993 25 T CB 0.970 69.988 68.868 0.249 0.000 1.045 25 T HN 0.543 nan 8.240 nan 0.000 0.454 26 K N 3.253 123.779 120.400 0.210 0.000 2.274 26 K HA 0.442 4.762 4.320 0.000 0.000 0.262 26 K C -0.507 176.199 176.600 0.176 0.000 0.961 26 K CA -0.792 55.598 56.287 0.171 0.000 0.833 26 K CB 1.931 34.506 32.500 0.124 0.000 1.102 26 K HN 0.575 nan 8.250 nan 0.000 0.436 27 E N 4.379 124.655 120.200 0.126 0.000 2.145 27 E HA 0.252 4.602 4.350 0.000 0.000 0.270 27 E C -0.948 175.652 176.600 -0.000 0.000 0.906 27 E CA -0.647 55.794 56.400 0.069 0.000 0.761 27 E CB 0.919 30.558 29.700 -0.102 0.000 1.116 27 E HN 0.453 nan 8.360 nan 0.000 0.408 28 R N 2.044 122.535 120.500 -0.015 0.000 2.888 28 R HA 0.626 4.966 4.340 0.000 0.000 0.266 28 R C -1.150 175.012 176.300 -0.230 0.000 1.020 28 R CA -1.026 54.976 56.100 -0.164 0.000 0.963 28 R CB 2.307 32.434 30.300 -0.288 0.000 1.197 28 R HN 0.264 nan 8.270 nan 0.000 0.481 29 V N 1.825 121.522 119.914 -0.361 0.000 2.656 29 V HA 0.489 4.609 4.120 0.000 0.000 0.307 29 V C -1.264 174.581 176.094 -0.415 0.000 1.051 29 V CA -0.853 61.303 62.300 -0.239 0.000 0.893 29 V CB 1.527 33.297 31.823 -0.087 0.000 0.999 29 V HN 0.606 nan 8.190 nan 0.000 0.426 30 Y N 3.185 123.500 120.300 0.025 0.000 2.562 30 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 30 Y C -0.483 175.425 175.900 0.013 0.000 1.025 30 Y CA -1.127 56.980 58.100 0.013 0.000 1.082 30 Y CB 1.878 40.336 38.460 -0.003 0.000 1.264 30 Y HN 0.374 nan 8.280 nan 0.000 0.478 31 L N 2.040 123.371 121.223 0.182 0.000 2.283 31 L HA 0.485 4.825 4.340 0.000 0.000 0.281 31 L C 0.944 177.862 176.870 0.080 0.000 1.033 31 L CA -0.085 54.817 54.840 0.103 0.000 0.848 31 L CB 0.504 42.611 42.059 0.082 0.000 1.226 31 L HN 0.951 nan 8.230 nan 0.000 0.429 32 A N 3.042 125.898 122.820 0.060 0.000 1.841 32 A HA -0.175 4.146 4.320 0.000 0.000 0.216 32 A C 1.946 179.548 177.584 0.030 0.000 1.199 32 A CA 1.797 53.855 52.037 0.034 0.000 0.621 32 A CB -0.757 18.256 19.000 0.021 0.000 0.835 32 A HN 0.738 nan 8.150 nan 0.000 0.445 33 E N -0.414 119.804 120.200 0.030 0.000 2.501 33 E HA -0.070 4.280 4.350 0.000 0.000 0.203 33 E C 1.034 177.651 176.600 0.028 0.000 1.072 33 E CA 1.339 57.755 56.400 0.026 0.000 0.885 33 E CB -0.628 29.088 29.700 0.026 0.000 0.813 33 E HN 0.787 nan 8.360 nan 0.000 0.556 34 E N -1.445 118.776 120.200 0.034 0.000 3.858 34 E HA 0.407 4.757 4.350 0.000 0.000 0.208 34 E C 0.755 177.375 176.600 0.034 0.000 1.041 34 E CA 0.080 56.501 56.400 0.036 0.000 1.368 34 E CB -0.082 29.645 29.700 0.045 0.000 1.176 34 E HN 0.443 nan 8.360 nan 0.000 0.448 35 G N 0.248 109.062 108.800 0.023 0.000 2.155 35 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 35 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 35 G C 0.898 175.805 174.900 0.012 0.000 0.983 35 G CA 0.121 45.230 45.100 0.014 0.000 0.676 35 G HN 1.028 nan 8.290 nan 0.000 0.528 36 G N -0.553 108.264 108.800 0.028 0.000 2.225 36 G HA2 -0.201 3.759 3.960 0.000 0.000 0.267 36 G HA3 -0.201 3.759 3.960 0.000 0.000 0.267 36 G C 0.576 175.529 174.900 0.089 0.000 1.024 36 G CA 1.458 46.577 45.100 0.032 0.000 0.784 36 G HN 1.864 nan 8.290 nan 0.000 0.507 37 R N -0.519 120.047 120.500 0.109 0.000 2.679 37 R HA 0.493 4.833 4.340 0.000 0.000 0.269 37 R C 0.443 176.881 176.300 0.231 0.000 1.076 37 R CA -0.242 55.935 56.100 0.130 0.000 1.160 37 R CB 0.858 31.194 30.300 0.060 0.000 1.054 37 R HN 0.217 nan 8.270 nan 0.000 0.507 38 K N 1.757 122.243 120.400 0.143 0.000 2.349 38 K HA 0.058 4.378 4.320 0.000 0.000 0.288 38 K C 0.701 177.264 176.600 -0.062 0.000 1.058 38 K CA -0.264 55.962 56.287 -0.101 0.000 0.953 38 K CB 0.966 33.280 32.500 -0.310 0.000 0.997 38 K HN 0.671 nan 8.250 nan 0.000 0.477 39 V N -0.213 119.704 119.914 0.004 0.000 3.570 39 V HA 0.262 4.382 4.120 0.000 0.000 0.257 39 V C -0.058 176.207 176.094 0.285 0.000 1.272 39 V CA 0.077 62.488 62.300 0.186 0.000 1.079 39 V CB 0.733 32.620 31.823 0.107 0.000 0.829 39 V HN 0.481 nan 8.190 nan 0.000 0.454 40 S N 0.468 116.263 115.700 0.159 0.000 2.546 40 S HA 0.661 5.131 4.470 0.000 0.000 0.272 40 S C -1.179 173.486 174.600 0.109 0.000 1.140 40 S CA -0.492 57.797 58.200 0.149 0.000 0.920 40 S CB 2.283 65.486 63.200 0.005 0.000 1.083 40 S HN 0.572 nan 8.310 nan 0.000 0.476 41 Q N 2.602 122.512 119.800 0.182 0.000 2.271 41 Q HA 0.544 4.884 4.340 0.000 0.000 0.268 41 Q C -2.017 173.975 176.000 -0.013 0.000 1.021 41 Q CA -0.604 55.264 55.803 0.109 0.000 0.802 41 Q CB 1.064 29.967 28.738 0.275 0.000 1.282 41 Q HN 0.674 nan 8.270 nan 0.000 0.431 42 L N 3.444 124.623 121.223 -0.073 0.000 2.319 42 L HA 0.495 4.835 4.340 0.000 0.000 0.281 42 L C -1.080 175.677 176.870 -0.189 0.000 1.005 42 L CA -0.900 53.812 54.840 -0.214 0.000 0.828 42 L CB 1.635 43.543 42.059 -0.251 0.000 1.227 42 L HN 0.606 nan 8.230 nan 0.000 0.415 43 D N 3.137 123.381 120.400 -0.261 0.000 2.412 43 D HA 0.313 4.953 4.640 0.000 0.000 0.224 43 D C -0.896 175.250 176.300 -0.256 0.000 1.093 43 D CA 0.121 54.037 54.000 -0.140 0.000 0.850 43 D CB 0.715 41.469 40.800 -0.077 0.000 1.046 43 D HN 0.171 nan 8.370 nan 0.000 0.507 44 W N 3.376 124.566 121.300 -0.183 0.000 2.349 44 W HA 0.349 5.009 4.660 0.000 0.000 0.309 44 W C 0.751 177.242 176.519 -0.046 0.000 1.083 44 W CA -0.924 56.247 57.345 -0.289 0.000 1.224 44 W CB 0.890 29.817 29.460 -0.889 0.000 1.256 44 W HN 0.166 nan 8.180 nan 0.000 0.461 45 K N 2.435 123.010 120.400 0.293 0.000 2.433 45 K HA 0.946 5.267 4.320 0.000 0.000 0.252 45 K C -1.181 175.735 176.600 0.527 0.000 1.015 45 K CA -1.002 55.482 56.287 0.328 0.000 0.860 45 K CB 2.549 35.133 32.500 0.140 0.000 1.359 45 K HN 0.421 nan 8.250 nan 0.000 0.452 46 F N -2.009 118.092 119.950 0.252 0.000 2.725 46 F HA 0.466 4.993 4.527 0.000 0.000 0.311 46 F C -2.111 173.788 175.800 0.166 0.000 1.121 46 F CA -0.974 57.159 58.000 0.222 0.000 0.978 46 F CB 1.034 40.206 39.000 0.287 0.000 1.274 46 F HN 0.594 nan 8.300 nan 0.000 0.440 47 N N 1.037 119.841 118.700 0.173 0.000 2.265 47 N HA 0.442 5.182 4.740 0.000 0.000 0.300 47 N C -1.242 174.348 175.510 0.133 0.000 1.148 47 N CA -1.085 52.001 53.050 0.061 0.000 0.772 47 N CB 1.106 39.628 38.487 0.057 0.000 1.434 47 N HN 0.759 nan 8.380 nan 0.000 0.481 48 N N -0.379 118.352 118.700 0.052 0.000 2.714 48 N HA -0.214 4.526 4.740 0.000 0.000 0.252 48 N C -1.016 174.542 175.510 0.080 0.000 1.014 48 N CA 0.639 53.706 53.050 0.029 0.000 0.735 48 N CB -0.932 37.565 38.487 0.016 0.000 0.924 48 N HN 0.644 nan 8.380 nan 0.000 0.540 49 A N -0.173 122.742 122.820 0.159 0.000 2.401 49 A HA 0.635 4.955 4.320 0.000 0.000 0.259 49 A C 0.822 178.427 177.584 0.035 0.000 1.103 49 A CA 0.159 52.273 52.037 0.128 0.000 0.789 49 A CB 0.629 19.730 19.000 0.169 0.000 1.035 49 A HN 0.521 nan 8.150 nan 0.000 0.491 50 A N 2.195 125.025 122.820 0.018 0.000 2.388 50 A HA 0.619 4.940 4.320 0.000 0.000 0.257 50 A C 0.195 177.777 177.584 -0.004 0.000 1.095 50 A CA -0.050 51.981 52.037 -0.010 0.000 0.791 50 A CB -0.254 18.744 19.000 -0.003 0.000 1.029 50 A HN 1.496 nan 8.150 nan 0.000 0.489 51 I N -0.575 119.978 120.570 -0.030 0.000 3.191 51 I HA 0.795 4.965 4.170 0.000 0.000 0.313 51 I C -0.936 175.188 176.117 0.012 0.000 1.193 51 I CA -1.105 60.200 61.300 0.008 0.000 0.968 51 I CB 2.197 40.164 38.000 -0.055 0.000 1.262 51 I HN 0.629 nan 8.210 nan 0.000 0.456 52 I N 1.830 122.445 120.570 0.076 0.000 2.647 52 I HA 0.536 4.706 4.170 0.000 0.000 0.295 52 I C -1.398 174.805 176.117 0.143 0.000 1.078 52 I CA -0.485 60.857 61.300 0.071 0.000 1.048 52 I CB 1.997 40.032 38.000 0.058 0.000 1.239 52 I HN 0.712 nan 8.210 nan 0.000 0.421 53 K N 5.068 125.544 120.400 0.127 0.000 2.371 53 K HA 0.757 5.077 4.320 0.000 0.000 0.251 53 K C -0.753 175.941 176.600 0.157 0.000 0.934 53 K CA -0.827 55.575 56.287 0.192 0.000 0.798 53 K CB 2.264 34.872 32.500 0.181 0.000 1.204 53 K HN 0.727 nan 8.250 nan 0.000 0.427 54 G N 0.284 109.185 108.800 0.168 0.000 2.571 54 G HA2 0.769 4.729 3.960 0.000 0.000 0.304 54 G HA3 0.769 4.729 3.960 0.000 0.000 0.304 54 G C -1.614 173.385 174.900 0.165 0.000 1.314 54 G CA -0.741 44.449 45.100 0.151 0.000 0.975 54 G HN 0.611 nan 8.290 nan 0.000 0.485 55 A N 1.123 124.047 122.820 0.173 0.000 2.517 55 A HA 0.776 5.096 4.320 0.000 0.000 0.297 55 A C -1.266 176.443 177.584 0.209 0.000 1.050 55 A CA -0.492 51.651 52.037 0.178 0.000 0.694 55 A CB 1.165 20.259 19.000 0.157 0.000 1.277 55 A HN 0.719 nan 8.150 nan 0.000 0.400 56 I N 1.779 122.494 120.570 0.241 0.000 2.498 56 I HA 0.394 4.565 4.170 0.000 0.000 0.290 56 I C -0.630 175.683 176.117 0.328 0.000 1.032 56 I CA -0.543 60.962 61.300 0.340 0.000 1.073 56 I CB 2.483 40.737 38.000 0.424 0.000 1.251 56 I HN 0.747 nan 8.210 nan 0.000 0.426 57 N N 4.990 123.895 118.700 0.342 0.000 2.265 57 N HA 0.742 5.482 4.740 0.000 0.000 0.300 57 N C -1.865 173.897 175.510 0.420 0.000 1.148 57 N CA -0.612 52.544 53.050 0.177 0.000 0.772 57 N CB 1.893 40.454 38.487 0.122 0.000 1.434 57 N HN 0.569 nan 8.380 nan 0.000 0.481 58 W N -0.542 120.834 121.300 0.127 0.000 3.425 58 W HA 0.488 5.149 4.660 0.000 0.000 0.318 58 W C -1.885 174.709 176.519 0.125 0.000 1.201 58 W CA -0.805 56.609 57.345 0.116 0.000 1.212 58 W CB 0.504 30.016 29.460 0.087 0.000 1.355 58 W HN 0.232 nan 8.180 nan 0.000 0.515 59 D N 3.220 123.805 120.400 0.308 0.000 2.339 59 D HA 0.219 4.859 4.640 0.000 0.000 0.241 59 D C 0.981 177.424 176.300 0.239 0.000 1.183 59 D CA -0.128 54.010 54.000 0.230 0.000 0.859 59 D CB 1.378 42.288 40.800 0.183 0.000 1.067 59 D HN 0.456 nan 8.370 nan 0.000 0.484 60 L N 1.623 122.972 121.223 0.211 0.000 2.162 60 L HA 0.135 4.475 4.340 0.000 0.000 0.205 60 L C 0.739 177.692 176.870 0.138 0.000 1.086 60 L CA 0.930 55.886 54.840 0.193 0.000 0.778 60 L CB -0.072 42.087 42.059 0.167 0.000 0.928 60 L HN 0.369 nan 8.230 nan 0.000 0.446 61 M N -2.339 117.342 119.600 0.135 0.000 2.716 61 M HA 0.295 4.776 4.480 0.000 0.000 0.278 61 M C -2.033 174.354 176.300 0.145 0.000 1.281 61 M CA -1.411 53.959 55.300 0.117 0.000 0.814 61 M CB 1.819 34.477 32.600 0.097 0.000 1.719 61 M HN -0.394 nan 8.290 nan 0.000 0.457 62 P HA -0.075 nan 4.420 nan 0.000 0.221 62 P C 0.243 177.672 177.300 0.215 0.000 1.150 62 P CA 1.232 64.400 63.100 0.113 0.000 0.800 62 P CB 0.197 31.937 31.700 0.066 0.000 0.787 63 Q N -1.588 118.353 119.800 0.236 0.000 2.282 63 Q HA 0.285 4.625 4.340 0.000 0.000 0.206 63 Q C 0.386 176.545 176.000 0.265 0.000 0.878 63 Q CA 0.318 56.306 55.803 0.309 0.000 0.944 63 Q CB 0.610 29.447 28.738 0.166 0.000 1.100 63 Q HN 0.240 nan 8.270 nan 0.000 0.509 64 I N 0.204 120.908 120.570 0.224 0.000 2.569 64 I HA 0.384 4.554 4.170 0.000 0.000 0.290 64 I C -0.948 175.221 176.117 0.087 0.000 1.088 64 I CA -0.654 60.666 61.300 0.034 0.000 1.047 64 I CB 2.465 40.465 38.000 -0.001 0.000 1.237 64 I HN -0.122 nan 8.210 nan 0.000 0.421 65 S N 5.902 121.567 115.700 -0.059 0.000 2.570 65 S HA 0.694 5.164 4.470 0.000 0.000 0.286 65 S C -0.710 173.752 174.600 -0.229 0.000 1.099 65 S CA -0.539 57.648 58.200 -0.022 0.000 0.913 65 S CB 2.238 65.574 63.200 0.226 0.000 1.085 65 S HN 0.335 nan 8.310 nan 0.000 0.480 66 I N 1.378 121.687 120.570 -0.435 0.000 2.569 66 I HA 0.718 4.889 4.170 0.000 0.000 0.296 66 I C 0.295 175.914 176.117 -0.830 0.000 1.028 66 I CA -0.548 60.372 61.300 -0.634 0.000 1.082 66 I CB 2.240 39.789 38.000 -0.753 0.000 1.264 66 I HN 0.743 nan 8.210 nan 0.000 0.429 67 G N 3.428 111.909 108.800 -0.532 0.000 2.682 67 G HA2 0.762 4.723 3.960 0.000 0.000 0.300 67 G HA3 0.762 4.723 3.960 0.000 0.000 0.300 67 G C -1.827 172.981 174.900 -0.154 0.000 1.391 67 G CA -0.530 44.356 45.100 -0.357 0.000 0.990 67 G HN 0.746 nan 8.290 nan 0.000 0.501 68 A N 0.144 122.956 122.820 -0.013 0.000 2.343 68 A HA 1.003 5.323 4.320 0.000 0.000 0.308 68 A C -0.032 177.645 177.584 0.155 0.000 1.092 68 A CA 0.048 52.164 52.037 0.131 0.000 0.751 68 A CB 1.511 20.654 19.000 0.238 0.000 1.203 68 A HN 2.177 nan 8.150 nan 0.000 0.452 69 A N 1.005 123.921 122.820 0.159 0.000 2.564 69 A HA 1.040 5.360 4.320 0.000 0.000 0.288 69 A C -0.141 177.533 177.584 0.151 0.000 1.164 69 A CA -0.321 51.810 52.037 0.156 0.000 0.712 69 A CB 1.642 20.732 19.000 0.150 0.000 1.303 69 A HN 2.545 nan 8.150 nan 0.000 0.418 70 G N -0.788 108.097 108.800 0.142 0.000 2.473 70 G HA2 0.550 4.510 3.960 0.000 0.000 0.298 70 G HA3 0.550 4.510 3.960 0.000 0.000 0.298 70 G C -1.204 173.772 174.900 0.127 0.000 1.575 70 G CA -0.088 45.049 45.100 0.061 0.000 0.846 70 G HN 1.668 nan 8.290 nan 0.000 0.585 71 W N -0.217 121.101 121.300 0.030 0.000 3.029 71 W HA 0.843 5.503 4.660 0.001 0.000 0.339 71 W C -1.407 175.101 176.519 -0.019 0.000 1.198 71 W CA -1.034 56.313 57.345 0.003 0.000 1.148 71 W CB 1.650 31.103 29.460 -0.011 0.000 1.451 71 W HN 0.973 nan 8.180 nan 0.000 0.564 72 T N 0.898 115.687 114.554 0.392 0.000 2.956 72 T HA 0.358 4.708 4.350 0.000 0.000 0.312 72 T C -0.277 174.595 174.700 0.286 0.000 1.151 72 T CA -0.165 62.075 62.100 0.233 0.000 1.024 72 T CB 1.176 70.063 68.868 0.032 0.000 1.140 72 T HN 0.657 nan 8.240 nan 0.000 0.473 73 T N 2.818 117.524 114.554 0.254 0.000 2.903 73 T HA 0.317 4.667 4.350 0.000 0.000 0.314 73 T C 1.357 176.104 174.700 0.079 0.000 1.078 73 T CA -0.499 61.689 62.100 0.147 0.000 1.114 73 T CB 0.329 69.256 68.868 0.098 0.000 0.987 73 T HN 0.536 nan 8.240 nan 0.000 0.548 74 L N 1.414 122.667 121.223 0.049 0.000 2.628 74 L HA 0.448 4.788 4.340 0.000 0.000 0.229 74 L C 1.251 178.132 176.870 0.019 0.000 1.137 74 L CA -0.014 54.843 54.840 0.028 0.000 0.909 74 L CB -0.396 41.675 42.059 0.020 0.000 1.137 74 L HN 1.127 nan 8.230 nan 0.000 0.470 75 G N -1.410 107.404 108.800 0.024 0.000 2.340 75 G HA2 0.076 4.036 3.960 0.000 0.000 0.300 75 G HA3 0.076 4.036 3.960 0.000 0.000 0.300 75 G C -1.243 173.665 174.900 0.014 0.000 1.488 75 G CA -0.533 44.578 45.100 0.019 0.000 0.878 75 G HN -0.214 nan 8.290 nan 0.000 0.618 76 S N -1.047 114.661 115.700 0.013 0.000 2.558 76 S HA 0.499 4.969 4.470 0.000 0.000 0.287 76 S C 0.382 174.986 174.600 0.006 0.000 1.321 76 S CA 0.397 58.597 58.200 -0.001 0.000 1.048 76 S CB 0.657 63.864 63.200 0.011 0.000 0.844 76 S HN 1.041 nan 8.310 nan 0.000 0.512 77 R N 1.923 122.422 120.500 -0.002 0.000 2.673 77 R HA 0.566 4.907 4.340 0.000 0.000 0.281 77 R C -0.126 176.228 176.300 0.089 0.000 0.991 77 R CA -0.057 56.070 56.100 0.045 0.000 0.896 77 R CB 1.246 31.582 30.300 0.059 0.000 1.201 77 R HN 0.746 nan 8.270 nan 0.000 0.457 78 G N 1.091 109.959 108.800 0.113 0.000 2.365 78 G HA2 0.447 4.408 3.960 0.000 0.000 0.249 78 G HA3 0.447 4.408 3.960 0.000 0.000 0.249 78 G C -0.296 174.728 174.900 0.206 0.000 1.288 78 G CA 0.301 45.484 45.100 0.138 0.000 0.887 78 G HN 0.725 nan 8.290 nan 0.000 0.524 79 G N 0.615 109.559 108.800 0.239 0.000 3.135 79 G HA2 0.563 4.523 3.960 0.000 0.000 0.278 79 G HA3 0.563 4.523 3.960 0.000 0.000 0.278 79 G C -1.160 173.877 174.900 0.228 0.000 1.302 79 G CA -0.717 44.572 45.100 0.315 0.000 0.880 79 G HN 0.822 nan 8.290 nan 0.000 0.574 80 N N -1.345 117.486 118.700 0.218 0.000 2.455 80 N HA 0.729 5.469 4.740 0.000 0.000 0.278 80 N C -1.234 174.279 175.510 0.004 0.000 1.291 80 N CA -0.643 52.467 53.050 0.101 0.000 0.780 80 N CB 2.165 40.692 38.487 0.067 0.000 1.520 80 N HN 0.479 nan 8.380 nan 0.000 0.486 81 M N 2.513 122.044 119.600 -0.114 0.000 2.274 81 M HA 0.377 4.857 4.480 0.000 0.000 0.272 81 M C -2.206 173.939 176.300 -0.259 0.000 1.053 81 M CA -0.504 54.561 55.300 -0.393 0.000 0.978 81 M CB 0.976 33.105 32.600 -0.785 0.000 1.836 81 M HN 0.325 nan 8.290 nan 0.000 0.484 82 V N 4.122 123.855 119.914 -0.302 0.000 2.495 82 V HA 0.522 4.642 4.120 0.000 0.000 0.298 82 V C -0.748 175.196 176.094 -0.249 0.000 1.031 82 V CA -0.631 61.546 62.300 -0.206 0.000 0.871 82 V CB 1.997 33.701 31.823 -0.198 0.000 0.988 82 V HN 0.760 nan 8.190 nan 0.000 0.432 83 D N 3.953 124.254 120.400 -0.166 0.000 2.440 83 D HA 0.402 5.042 4.640 0.000 0.000 0.239 83 D C -0.575 175.604 176.300 -0.201 0.000 1.084 83 D CA -0.223 53.680 54.000 -0.163 0.000 0.843 83 D CB 1.501 42.265 40.800 -0.060 0.000 1.097 83 D HN 0.560 nan 8.370 nan 0.000 0.531 84 Q N 2.208 121.843 119.800 -0.275 0.000 2.301 84 Q HA 0.517 4.857 4.340 0.000 0.000 0.267 84 Q C -1.080 174.656 176.000 -0.440 0.000 1.035 84 Q CA -0.861 54.645 55.803 -0.494 0.000 0.856 84 Q CB 2.107 30.363 28.738 -0.803 0.000 1.337 84 Q HN 0.399 nan 8.270 nan 0.000 0.450 85 D N -0.197 119.891 120.400 -0.519 0.000 2.601 85 D HA 0.423 5.063 4.640 0.000 0.000 0.230 85 D C -1.286 174.809 176.300 -0.342 0.000 1.106 85 D CA -0.472 53.377 54.000 -0.252 0.000 0.873 85 D CB 1.682 42.417 40.800 -0.107 0.000 1.515 85 D HN 0.337 nan 8.370 nan 0.000 0.468 86 W N 2.437 123.800 121.300 0.105 0.000 2.036 86 W HA 0.139 4.799 4.660 0.000 0.000 0.294 86 W C -0.073 176.493 176.519 0.079 0.000 0.948 86 W CA -0.443 56.977 57.345 0.125 0.000 1.774 86 W CB 0.782 30.307 29.460 0.109 0.000 1.950 86 W HN 0.358 nan 8.180 nan 0.000 0.384 87 M N -0.493 119.224 119.600 0.196 0.000 2.595 87 M HA -0.020 4.460 4.480 0.000 0.000 0.248 87 M C 0.400 176.771 176.300 0.119 0.000 1.119 87 M CA 1.016 56.394 55.300 0.128 0.000 1.079 87 M CB -0.736 31.904 32.600 0.067 0.000 1.472 87 M HN 0.016 nan 8.290 nan 0.000 0.501 88 D N 1.002 121.489 120.400 0.144 0.000 2.483 88 D HA 0.058 4.698 4.640 0.000 0.000 0.220 88 D C 1.077 177.432 176.300 0.093 0.000 1.173 88 D CA 0.070 54.130 54.000 0.101 0.000 0.964 88 D CB 0.525 41.375 40.800 0.083 0.000 1.046 88 D HN 0.033 nan 8.370 nan 0.000 0.517 89 S N 2.071 117.817 115.700 0.075 0.000 2.488 89 S HA -0.184 4.286 4.470 0.000 0.000 0.246 89 S C 1.608 176.234 174.600 0.044 0.000 0.992 89 S CA 1.432 59.669 58.200 0.062 0.000 0.963 89 S CB -0.039 63.190 63.200 0.049 0.000 0.754 89 S HN 0.323 nan 8.310 nan 0.000 0.519 90 S N 0.648 116.369 115.700 0.035 0.000 2.540 90 S HA 0.320 4.790 4.470 0.000 0.000 0.218 90 S C 0.090 174.697 174.600 0.011 0.000 0.977 90 S CA -0.480 57.730 58.200 0.017 0.000 0.918 90 S CB -0.210 62.993 63.200 0.005 0.000 0.806 90 S HN 0.558 nan 8.310 nan 0.000 0.496 91 N N 1.476 120.194 118.700 0.031 0.000 2.884 91 N HA 0.299 5.039 4.740 0.000 0.000 0.211 91 N C -3.417 172.145 175.510 0.087 0.000 1.442 91 N CA -0.812 52.256 53.050 0.029 0.000 0.757 91 N CB 1.284 39.761 38.487 -0.016 0.000 1.461 91 N HN 0.083 nan 8.380 nan 0.000 0.557 92 P HA 0.431 nan 4.420 nan 0.000 0.274 92 P C 0.881 178.242 177.300 0.101 0.000 1.246 92 P CA 0.689 63.851 63.100 0.104 0.000 0.795 92 P CB 0.935 32.652 31.700 0.029 0.000 1.006 93 G N -0.107 108.739 108.800 0.077 0.000 2.956 93 G HA2 -0.200 3.760 3.960 0.000 0.000 0.210 93 G HA3 -0.200 3.760 3.960 0.000 0.000 0.210 93 G C 0.155 175.326 174.900 0.452 0.000 1.316 93 G CA 0.199 45.365 45.100 0.110 0.000 0.819 93 G HN 0.842 nan 8.290 nan 0.000 0.544 94 T N 0.890 115.684 114.554 0.399 0.000 2.780 94 T HA 0.498 4.849 4.350 0.000 0.000 0.294 94 T C 0.577 175.499 174.700 0.371 0.000 0.949 94 T CA 0.139 62.429 62.100 0.317 0.000 1.074 94 T CB 0.675 69.601 68.868 0.096 0.000 0.910 94 T HN 1.087 nan 8.240 nan 0.000 0.501 95 W N 3.718 125.083 121.300 0.109 0.000 2.218 95 W HA 0.370 5.030 4.660 0.000 0.000 0.326 95 W C 0.401 176.844 176.519 -0.127 0.000 1.276 95 W CA -0.502 56.557 57.345 -0.477 0.000 1.210 95 W CB 0.047 28.971 29.460 -0.894 0.000 1.143 95 W HN 0.829 nan 8.180 nan 0.000 0.563 96 T N -1.195 113.405 114.554 0.076 0.000 3.014 96 T HA 0.109 4.460 4.350 0.000 0.000 0.250 96 T C -0.543 174.257 174.700 0.166 0.000 1.060 96 T CA 0.349 62.492 62.100 0.072 0.000 1.040 96 T CB 0.091 69.049 68.868 0.150 0.000 0.971 96 T HN 0.305 nan 8.240 nan 0.000 0.497 97 D N 0.520 121.117 120.400 0.327 0.000 2.964 97 D HA 0.585 5.225 4.640 0.000 0.000 0.234 97 D C -1.168 175.191 176.300 0.098 0.000 1.223 97 D CA -0.455 53.716 54.000 0.285 0.000 0.889 97 D CB 2.254 43.022 40.800 -0.053 0.000 1.609 97 D HN 0.325 nan 8.370 nan 0.000 0.523 98 E N 0.723 120.972 120.200 0.082 0.000 2.340 98 E HA 0.813 5.163 4.350 0.000 0.000 0.273 98 E C -1.752 174.838 176.600 -0.017 0.000 0.891 98 E CA -1.110 55.100 56.400 -0.317 0.000 0.757 98 E CB 1.931 31.031 29.700 -1.000 0.000 1.231 98 E HN 0.434 nan 8.360 nan 0.000 0.439 99 A N 4.102 126.888 122.820 -0.058 0.000 2.402 99 A HA 0.553 4.873 4.320 0.000 0.000 0.291 99 A C -1.126 176.353 177.584 -0.175 0.000 1.051 99 A CA -0.709 51.317 52.037 -0.018 0.000 0.716 99 A CB 1.105 20.248 19.000 0.239 0.000 1.223 99 A HN 0.584 nan 8.150 nan 0.000 0.425 100 R N 2.401 122.739 120.500 -0.271 0.000 2.338 100 R HA 0.472 4.812 4.340 0.000 0.000 0.317 100 R C -1.123 174.964 176.300 -0.354 0.000 0.968 100 R CA -0.590 55.365 56.100 -0.241 0.000 0.849 100 R CB 1.207 31.401 30.300 -0.176 0.000 1.128 100 R HN 0.766 nan 8.270 nan 0.000 0.448 101 H N 3.739 122.758 119.070 -0.085 0.000 2.539 101 H HA 0.150 4.706 4.556 0.000 0.000 0.247 101 H C -1.948 173.356 175.328 -0.040 0.000 1.363 101 H CA -1.916 54.098 56.048 -0.055 0.000 1.371 101 H CB 1.394 31.084 29.762 -0.120 0.000 1.438 101 H HN 0.369 nan 8.280 nan 0.000 0.523 102 P HA -0.120 nan 4.420 nan 0.000 0.221 102 P C 0.762 178.112 177.300 0.082 0.000 1.150 102 P CA 1.062 64.192 63.100 0.051 0.000 0.800 102 P CB 0.310 32.024 31.700 0.023 0.000 0.787 103 D N -0.008 120.451 120.400 0.098 0.000 2.608 103 D HA 0.094 4.735 4.640 0.000 0.000 0.224 103 D C -0.597 175.779 176.300 0.127 0.000 1.123 103 D CA 0.206 54.269 54.000 0.103 0.000 1.030 103 D CB -0.919 39.939 40.800 0.097 0.000 1.093 103 D HN -0.077 nan 8.370 nan 0.000 0.497 104 T N 1.829 116.467 114.554 0.141 0.000 2.893 104 T HA 0.495 4.846 4.350 0.000 0.000 0.293 104 T C -0.849 173.986 174.700 0.226 0.000 1.027 104 T CA -0.880 61.336 62.100 0.194 0.000 0.988 104 T CB 1.951 70.929 68.868 0.183 0.000 1.043 104 T HN 0.322 nan 8.240 nan 0.000 0.461 105 Q N 1.735 121.696 119.800 0.268 0.000 2.418 105 Q HA 0.634 4.974 4.340 0.000 0.000 0.282 105 Q C -1.808 174.301 176.000 0.182 0.000 1.044 105 Q CA -1.154 54.773 55.803 0.207 0.000 0.813 105 Q CB 1.922 30.726 28.738 0.111 0.000 1.428 105 Q HN 0.504 nan 8.270 nan 0.000 0.402 106 L N 2.916 124.140 121.223 0.002 0.000 2.268 106 L HA 0.308 4.648 4.340 0.000 0.000 0.289 106 L C 0.050 176.736 176.870 -0.308 0.000 1.064 106 L CA 0.226 54.828 54.840 -0.396 0.000 0.824 106 L CB 0.214 41.817 42.059 -0.761 0.000 1.202 106 L HN 0.795 nan 8.230 nan 0.000 0.433 107 N N 4.034 122.535 118.700 -0.332 0.000 2.188 107 N HA -0.034 4.707 4.740 0.000 0.000 0.184 107 N C -0.984 174.462 175.510 -0.107 0.000 1.018 107 N CA 1.730 54.671 53.050 -0.181 0.000 0.858 107 N CB -0.026 38.362 38.487 -0.165 0.000 0.989 107 N HN 0.699 nan 8.380 nan 0.000 0.426 108 Y N -3.068 117.069 120.300 -0.272 0.000 2.774 108 Y HA 0.684 5.234 4.550 0.000 0.000 0.346 108 Y C -2.118 173.591 175.900 -0.318 0.000 1.222 108 Y CA -2.040 55.919 58.100 -0.237 0.000 1.088 108 Y CB 0.611 38.971 38.460 -0.167 0.000 1.354 108 Y HN -0.109 nan 8.280 nan 0.000 0.455 109 A N 2.448 125.290 122.820 0.037 0.000 2.566 109 A HA 0.765 5.086 4.320 0.000 0.000 0.297 109 A C -1.784 175.709 177.584 -0.151 0.000 1.059 109 A CA -0.363 51.551 52.037 -0.205 0.000 0.691 109 A CB 1.444 20.241 19.000 -0.339 0.000 1.282 109 A HN 1.388 nan 8.150 nan 0.000 0.401 110 N N 1.229 119.604 118.700 -0.542 0.000 2.825 110 N HA 0.694 5.434 4.740 0.000 0.000 0.253 110 N C -1.237 173.565 175.510 -1.180 0.000 1.426 110 N CA -0.610 51.910 53.050 -0.884 0.000 0.851 110 N CB 2.409 40.651 38.487 -0.408 0.000 1.470 110 N HN 0.750 nan 8.380 nan 0.000 0.517 111 E N -0.117 119.313 120.200 -1.284 0.000 2.375 111 E HA 0.422 4.772 4.350 0.000 0.000 0.280 111 E C -1.898 174.398 176.600 -0.507 0.000 0.972 111 E CA -0.651 55.199 56.400 -0.917 0.000 0.782 111 E CB 1.998 31.061 29.700 -1.062 0.000 1.229 111 E HN 0.486 nan 8.360 nan 0.000 0.439 112 F N 1.181 120.931 119.950 -0.334 0.000 2.576 112 F HA 0.776 5.303 4.527 0.000 0.000 0.313 112 F C -1.283 174.450 175.800 -0.112 0.000 1.078 112 F CA -0.873 57.019 58.000 -0.180 0.000 0.921 112 F CB 1.902 40.833 39.000 -0.114 0.000 1.232 112 F HN 0.220 nan 8.300 nan 0.000 0.459 113 D N 2.709 123.207 120.400 0.163 0.000 2.934 113 D HA 0.620 5.260 4.640 0.000 0.000 0.230 113 D C -1.818 174.616 176.300 0.223 0.000 1.204 113 D CA -0.260 53.802 54.000 0.105 0.000 0.873 113 D CB 2.304 43.141 40.800 0.060 0.000 1.645 113 D HN 0.771 nan 8.370 nan 0.000 0.502 114 L N 3.309 124.670 121.223 0.230 0.000 2.409 114 L HA 0.588 4.929 4.340 0.000 0.000 0.272 114 L C -0.545 176.386 176.870 0.101 0.000 0.980 114 L CA -0.790 54.157 54.840 0.179 0.000 0.826 114 L CB 1.754 43.953 42.059 0.233 0.000 1.268 114 L HN 0.500 nan 8.230 nan 0.000 0.407 115 N N 3.090 121.797 118.700 0.012 0.000 3.020 115 N HA 0.649 5.389 4.740 0.000 0.000 0.248 115 N C -1.527 173.902 175.510 -0.134 0.000 1.480 115 N CA -0.810 52.200 53.050 -0.065 0.000 0.874 115 N CB 1.839 40.315 38.487 -0.019 0.000 1.433 115 N HN 0.531 nan 8.380 nan 0.000 0.530 116 I N -1.062 119.409 120.570 -0.165 0.000 2.608 116 I HA 0.529 4.699 4.170 0.000 0.000 0.295 116 I C -1.398 174.566 176.117 -0.255 0.000 1.049 116 I CA -0.788 60.392 61.300 -0.201 0.000 1.063 116 I CB 1.504 39.406 38.000 -0.163 0.000 1.248 116 I HN 0.502 nan 8.210 nan 0.000 0.424 117 K N 5.393 125.572 120.400 -0.369 0.000 2.376 117 K HA 0.526 4.847 4.320 0.000 0.000 0.257 117 K C -0.536 175.613 176.600 -0.753 0.000 0.939 117 K CA -0.729 55.190 56.287 -0.614 0.000 0.809 117 K CB 2.062 34.023 32.500 -0.897 0.000 1.121 117 K HN 0.760 nan 8.250 nan 0.000 0.425 118 G N 2.828 111.283 108.800 -0.575 0.000 2.377 118 G HA2 0.255 4.215 3.960 0.000 0.000 0.316 118 G HA3 0.255 4.215 3.960 0.000 0.000 0.316 118 G C -1.047 173.652 174.900 -0.336 0.000 1.115 118 G CA -0.625 44.249 45.100 -0.376 0.000 0.952 118 G HN 0.518 nan 8.290 nan 0.000 0.441 119 W N 2.902 124.221 121.300 0.032 0.000 2.304 119 W HA 0.334 4.994 4.660 0.000 0.000 0.313 119 W C 0.746 177.294 176.519 0.049 0.000 1.323 119 W CA -1.104 56.267 57.345 0.044 0.000 1.223 119 W CB 1.185 30.669 29.460 0.040 0.000 1.237 119 W HN 0.300 nan 8.180 nan 0.000 0.535 120 L N 2.987 124.413 121.223 0.337 0.000 2.200 120 L HA 0.220 4.560 4.340 0.000 0.000 0.200 120 L C 0.580 177.581 176.870 0.219 0.000 1.072 120 L CA 0.976 55.943 54.840 0.212 0.000 0.787 120 L CB -0.660 41.498 42.059 0.165 0.000 0.957 120 L HN 0.276 nan 8.230 nan 0.000 0.459 121 L N -0.299 121.083 121.223 0.265 0.000 2.362 121 L HA 0.430 4.770 4.340 0.000 0.000 0.275 121 L C -0.804 176.158 176.870 0.154 0.000 0.998 121 L CA -0.398 54.582 54.840 0.233 0.000 0.820 121 L CB 1.723 43.947 42.059 0.275 0.000 1.270 121 L HN 0.035 nan 8.230 nan 0.000 0.415 122 N N 2.238 120.962 118.700 0.040 0.000 2.751 122 N HA 0.180 4.920 4.740 0.000 0.000 0.234 122 N C -1.429 173.955 175.510 -0.209 0.000 1.403 122 N CA -0.222 52.714 53.050 -0.190 0.000 0.747 122 N CB 0.928 39.266 38.487 -0.248 0.000 1.326 122 N HN 0.501 nan 8.380 nan 0.000 0.532 123 E N 1.216 121.215 120.200 -0.334 0.000 2.238 123 E HA 0.318 4.668 4.350 0.000 0.000 0.267 123 E C -1.893 174.369 176.600 -0.564 0.000 0.887 123 E CA -1.838 54.282 56.400 -0.466 0.000 0.769 123 E CB 1.949 31.250 29.700 -0.665 0.000 1.187 123 E HN 0.160 nan 8.360 nan 0.000 0.416 124 P HA -0.261 nan 4.420 nan 0.000 0.225 124 P C 0.663 177.732 177.300 -0.385 0.000 1.154 124 P CA 1.559 64.456 63.100 -0.339 0.000 0.885 124 P CB 0.259 31.804 31.700 -0.258 0.000 0.785 125 N N -2.929 115.470 118.700 -0.501 0.000 2.299 125 N HA 0.065 4.805 4.740 0.000 0.000 0.187 125 N C 0.097 175.412 175.510 -0.325 0.000 1.099 125 N CA 0.382 53.178 53.050 -0.422 0.000 0.867 125 N CB 0.349 38.654 38.487 -0.303 0.000 0.974 125 N HN 0.357 nan 8.380 nan 0.000 0.477 126 Y N -0.995 119.249 120.300 -0.094 0.000 2.677 126 Y HA 0.595 5.145 4.550 0.000 0.000 0.334 126 Y C -1.148 174.724 175.900 -0.047 0.000 1.196 126 Y CA -1.812 56.298 58.100 0.016 0.000 1.059 126 Y CB 0.755 39.376 38.460 0.269 0.000 1.315 126 Y HN -0.102 nan 8.280 nan 0.000 0.455 127 R N 1.827 122.461 120.500 0.223 0.000 2.634 127 R HA 0.819 5.159 4.340 0.000 0.000 0.263 127 R C -2.580 173.850 176.300 0.216 0.000 1.060 127 R CA -1.015 55.125 56.100 0.068 0.000 0.898 127 R CB 2.210 32.277 30.300 -0.388 0.000 1.253 127 R HN 0.977 nan 8.270 nan 0.000 0.461 128 L N 1.291 122.710 121.223 0.328 0.000 2.470 128 L HA 0.867 5.207 4.340 0.000 0.000 0.268 128 L C -1.152 176.021 176.870 0.505 0.000 0.964 128 L CA -0.314 54.747 54.840 0.368 0.000 0.839 128 L CB 2.358 44.553 42.059 0.226 0.000 1.276 128 L HN 1.002 nan 8.230 nan 0.000 0.403 129 G N 4.044 113.099 108.800 0.426 0.000 2.692 129 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 129 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 129 G C -1.745 173.155 174.900 -0.000 0.000 1.423 129 G CA -0.750 44.445 45.100 0.158 0.000 0.843 129 G HN 0.508 nan 8.290 nan 0.000 0.486 130 L N 0.338 121.520 121.223 -0.067 0.000 2.399 130 L HA 0.614 4.955 4.340 0.000 0.000 0.266 130 L C 0.326 177.127 176.870 -0.114 0.000 1.114 130 L CA -0.400 54.420 54.840 -0.033 0.000 0.804 130 L CB 1.466 43.516 42.059 -0.015 0.000 1.146 130 L HN 0.285 nan 8.230 nan 0.000 0.451 131 M N 1.783 121.363 119.600 -0.035 0.000 2.464 131 M HA 0.649 5.129 4.480 0.000 0.000 0.308 131 M C -1.027 175.217 176.300 -0.094 0.000 1.127 131 M CA -0.531 54.729 55.300 -0.066 0.000 0.913 131 M CB 2.473 35.105 32.600 0.053 0.000 1.689 131 M HN 0.629 nan 8.290 nan 0.000 0.445 132 A N 1.641 124.338 122.820 -0.205 0.000 2.408 132 A HA 0.971 5.291 4.320 0.000 0.000 0.295 132 A C -0.635 176.687 177.584 -0.436 0.000 1.040 132 A CA -0.364 51.495 52.037 -0.296 0.000 0.707 132 A CB 1.664 20.552 19.000 -0.187 0.000 1.235 132 A HN 0.970 nan 8.150 nan 0.000 0.418 133 G N -0.282 108.052 108.800 -0.776 0.000 2.554 133 G HA2 0.547 4.508 3.960 0.000 0.000 0.306 133 G HA3 0.547 4.508 3.960 0.000 0.000 0.306 133 G C -2.210 172.471 174.900 -0.365 0.000 1.320 133 G CA -0.406 44.350 45.100 -0.573 0.000 0.800 133 G HN 1.380 nan 8.290 nan 0.000 0.481 134 Y N 0.406 120.667 120.300 -0.064 0.000 2.406 134 Y HA 0.732 5.282 4.550 0.000 0.000 0.340 134 Y C -0.492 175.485 175.900 0.128 0.000 0.975 134 Y CA -0.699 57.452 58.100 0.084 0.000 1.056 134 Y CB 2.126 40.604 38.460 0.030 0.000 1.210 134 Y HN 0.549 nan 8.280 nan 0.000 0.448 135 Q N 4.012 123.345 119.800 -0.778 0.000 2.375 135 Q HA 0.422 4.763 4.340 0.000 0.000 0.271 135 Q C -1.648 173.629 176.000 -1.205 0.000 1.074 135 Q CA -1.018 54.289 55.803 -0.827 0.000 0.808 135 Q CB 2.748 31.171 28.738 -0.525 0.000 1.327 135 Q HN 0.758 nan 8.270 nan 0.000 0.441 136 E N 1.335 120.847 120.200 -1.146 0.000 2.274 136 E HA 0.405 4.755 4.350 0.000 0.000 0.269 136 E C -1.663 174.593 176.600 -0.574 0.000 0.891 136 E CA -0.320 55.581 56.400 -0.832 0.000 0.784 136 E CB 1.421 30.593 29.700 -0.880 0.000 1.225 136 E HN 0.629 nan 8.360 nan 0.000 0.412 137 S N 3.767 119.320 115.700 -0.245 0.000 2.599 137 S HA 0.761 5.231 4.470 0.000 0.000 0.294 137 S C -0.478 174.139 174.600 0.028 0.000 1.094 137 S CA -1.006 57.094 58.200 -0.166 0.000 0.931 137 S CB 1.981 65.156 63.200 -0.041 0.000 1.093 137 S HN 0.516 nan 8.310 nan 0.000 0.488 138 R N 0.256 120.688 120.500 -0.113 0.000 2.725 138 R HA 0.606 4.946 4.340 0.000 0.000 0.277 138 R C -1.918 174.251 176.300 -0.219 0.000 0.987 138 R CA -0.641 55.458 56.100 -0.002 0.000 0.901 138 R CB 1.718 32.033 30.300 0.025 0.000 1.207 138 R HN 0.716 nan 8.270 nan 0.000 0.463 139 Y N -0.494 119.747 120.300 -0.098 0.000 2.477 139 Y HA 0.478 5.028 4.550 0.000 0.000 0.347 139 Y C -0.171 175.354 175.900 -0.626 0.000 0.981 139 Y CA -0.729 57.171 58.100 -0.333 0.000 1.033 139 Y CB 2.751 41.125 38.460 -0.144 0.000 1.245 139 Y HN 0.407 nan 8.280 nan 0.000 0.455 140 S N 3.146 118.291 115.700 -0.925 0.000 2.647 140 S HA 0.788 5.258 4.470 0.000 0.000 0.300 140 S C -1.621 172.474 174.600 -0.843 0.000 1.129 140 S CA -0.437 57.220 58.200 -0.904 0.000 1.029 140 S CB 0.096 62.437 63.200 -1.433 0.000 1.007 140 S HN 0.448 nan 8.310 nan 0.000 0.484 141 F N 1.778 121.506 119.950 -0.370 0.000 2.561 141 F HA 0.674 5.201 4.527 0.000 0.000 0.321 141 F C 0.513 176.253 175.800 -0.100 0.000 1.065 141 F CA -0.559 57.294 58.000 -0.244 0.000 0.934 141 F CB 2.705 41.420 39.000 -0.475 0.000 1.215 141 F HN 0.333 nan 8.300 nan 0.000 0.471 142 T N 1.343 116.093 114.554 0.326 0.000 2.952 142 T HA 0.750 5.101 4.350 0.000 0.000 0.305 142 T C -1.320 173.588 174.700 0.347 0.000 1.064 142 T CA -0.780 61.485 62.100 0.276 0.000 1.008 142 T CB 1.728 70.671 68.868 0.125 0.000 1.078 142 T HN 0.770 nan 8.240 nan 0.000 0.459 143 A N 3.176 126.154 122.820 0.265 0.000 2.393 143 A HA 0.909 5.229 4.320 0.000 0.000 0.306 143 A C -0.612 176.992 177.584 0.033 0.000 1.050 143 A CA -0.944 51.152 52.037 0.099 0.000 0.724 143 A CB 1.279 20.176 19.000 -0.172 0.000 1.248 143 A HN 0.789 nan 8.150 nan 0.000 0.424 144 R N 0.954 121.503 120.500 0.081 0.000 2.807 144 R HA 0.729 5.070 4.340 0.000 0.000 0.276 144 R C 0.889 177.290 176.300 0.169 0.000 0.979 144 R CA -0.075 56.077 56.100 0.088 0.000 0.928 144 R CB 1.724 32.066 30.300 0.071 0.000 1.191 144 R HN 1.714 nan 8.270 nan 0.000 0.471 145 G N 0.881 109.768 108.800 0.146 0.000 2.652 145 G HA2 -0.019 3.942 3.960 0.000 0.000 0.318 145 G HA3 -0.019 3.942 3.960 0.000 0.000 0.318 145 G C 0.451 175.566 174.900 0.358 0.000 1.295 145 G CA 0.308 45.545 45.100 0.228 0.000 0.999 145 G HN 1.387 nan 8.290 nan 0.000 0.548 146 G N -2.715 106.238 108.800 0.255 0.000 2.603 146 G HA2 0.480 4.440 3.960 0.000 0.000 0.686 146 G HA3 0.480 4.440 3.960 0.000 0.000 0.686 146 G C -0.017 174.910 174.900 0.046 0.000 1.286 146 G CA 0.768 45.912 45.100 0.073 0.000 0.871 146 G HN 2.678 nan 8.290 nan 0.000 0.568 147 S N -0.779 114.824 115.700 -0.163 0.000 2.664 147 S HA 0.960 5.430 4.470 0.000 0.000 0.304 147 S C -0.545 173.864 174.600 -0.318 0.000 1.099 147 S CA 0.069 58.078 58.200 -0.317 0.000 1.003 147 S CB 2.196 65.224 63.200 -0.288 0.000 1.092 147 S HN 2.181 nan 8.310 nan 0.000 0.525 148 Y N -1.760 118.178 120.300 -0.604 0.000 2.571 148 Y HA 0.779 5.329 4.550 0.000 0.000 0.341 148 Y C -1.440 174.175 175.900 -0.475 0.000 1.076 148 Y CA -1.653 56.079 58.100 -0.613 0.000 1.029 148 Y CB 1.091 38.887 38.460 -1.106 0.000 1.308 148 Y HN 0.627 nan 8.280 nan 0.000 0.461 149 I N 4.186 124.648 120.570 -0.179 0.000 2.623 149 I HA 0.227 4.397 4.170 0.000 0.000 0.275 149 I C -1.234 175.045 176.117 0.271 0.000 1.108 149 I CA -0.507 60.768 61.300 -0.042 0.000 1.120 149 I CB 0.233 38.259 38.000 0.045 0.000 1.249 149 I HN 0.555 nan 8.210 nan 0.000 0.500 150 Y N 2.180 122.579 120.300 0.164 0.000 2.436 150 Y HA 0.488 5.039 4.550 0.000 0.000 0.336 150 Y C 0.826 176.743 175.900 0.028 0.000 1.318 150 Y CA -1.859 56.323 58.100 0.137 0.000 1.493 150 Y CB 1.132 39.702 38.460 0.184 0.000 1.547 150 Y HN 0.218 nan 8.280 nan 0.000 0.549 151 S N 0.349 116.164 115.700 0.192 0.000 2.707 151 S HA 0.346 4.817 4.470 0.000 0.000 0.312 151 S C -0.616 174.042 174.600 0.098 0.000 1.116 151 S CA -0.910 57.340 58.200 0.083 0.000 1.078 151 S CB 0.742 63.977 63.200 0.059 0.000 0.997 151 S HN 0.625 nan 8.310 nan 0.000 0.477 152 S N 2.562 118.321 115.700 0.097 0.000 2.596 152 S HA 0.225 4.695 4.470 0.000 0.000 0.260 152 S C 1.079 175.723 174.600 0.072 0.000 1.336 152 S CA -0.615 57.635 58.200 0.085 0.000 0.993 152 S CB 0.393 63.639 63.200 0.077 0.000 0.923 152 S HN 0.729 nan 8.310 nan 0.000 0.567 153 E N 1.323 121.558 120.200 0.058 0.000 2.097 153 E HA -0.194 4.156 4.350 0.000 0.000 0.196 153 E C 2.256 178.886 176.600 0.050 0.000 1.000 153 E CA 1.768 58.197 56.400 0.049 0.000 0.804 153 E CB -0.330 29.392 29.700 0.038 0.000 0.740 153 E HN 0.937 nan 8.360 nan 0.000 0.454 154 E N 0.962 121.192 120.200 0.050 0.000 2.460 154 E HA 0.223 4.574 4.350 0.000 0.000 0.200 154 E C 0.693 177.330 176.600 0.061 0.000 1.011 154 E CA 0.524 56.952 56.400 0.046 0.000 0.912 154 E CB 0.589 30.310 29.700 0.035 0.000 0.953 154 E HN 0.263 nan 8.360 nan 0.000 0.494 155 G N -0.815 108.031 108.800 0.078 0.000 2.552 155 G HA2 0.558 4.518 3.960 0.000 0.000 0.324 155 G HA3 0.558 4.518 3.960 0.000 0.000 0.324 155 G C -1.057 173.947 174.900 0.173 0.000 1.217 155 G CA -0.564 44.597 45.100 0.101 0.000 0.989 155 G HN 0.321 nan 8.290 nan 0.000 0.490 156 F N 0.288 120.227 119.950 -0.018 0.000 2.579 156 F HA 0.504 5.031 4.527 0.000 0.000 0.325 156 F C 0.922 176.688 175.800 -0.056 0.000 1.162 156 F CA -1.080 56.893 58.000 -0.046 0.000 0.946 156 F CB 1.297 40.253 39.000 -0.073 0.000 1.211 156 F HN 0.656 nan 8.300 nan 0.000 0.447 157 R N 3.246 123.354 120.500 -0.654 0.000 3.405 157 R HA -0.247 4.094 4.340 0.000 0.000 0.258 157 R C -0.419 175.740 176.300 -0.234 0.000 1.030 157 R CA 1.329 57.107 56.100 -0.537 0.000 0.691 157 R CB -1.662 28.083 30.300 -0.927 0.000 1.093 157 R HN 0.782 nan 8.270 nan 0.000 0.448 158 D N -1.832 118.503 120.400 -0.109 0.000 2.454 158 D HA -0.012 4.628 4.640 0.000 0.000 0.214 158 D C 0.361 176.642 176.300 -0.032 0.000 1.088 158 D CA -0.314 53.654 54.000 -0.054 0.000 0.855 158 D CB 0.236 41.029 40.800 -0.012 0.000 1.025 158 D HN 0.076 nan 8.370 nan 0.000 0.502 159 D N 1.012 121.419 120.400 0.012 0.000 2.631 159 D HA 0.130 4.770 4.640 0.000 0.000 0.227 159 D C -0.388 175.884 176.300 -0.048 0.000 1.146 159 D CA -0.402 53.629 54.000 0.051 0.000 1.009 159 D CB -0.299 40.612 40.800 0.184 0.000 1.057 159 D HN 0.008 nan 8.370 nan 0.000 0.509 160 I N 0.834 121.287 120.570 -0.195 0.000 2.945 160 I HA 0.563 4.733 4.170 0.000 0.000 0.292 160 I C 1.509 177.196 176.117 -0.718 0.000 1.093 160 I CA 0.254 61.290 61.300 -0.439 0.000 1.336 160 I CB 1.507 39.322 38.000 -0.309 0.000 1.435 160 I HN 0.339 nan 8.210 nan 0.000 0.593 161 G N 1.442 109.503 108.800 -1.231 0.000 2.335 161 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 161 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 161 G C -1.586 172.611 174.900 -1.173 0.000 1.261 161 G CA -0.305 44.066 45.100 -1.214 0.000 0.871 161 G HN 0.672 nan 8.290 nan 0.000 0.491 162 S N -1.345 113.994 115.700 -0.602 0.000 2.535 162 S HA 0.713 5.183 4.470 0.000 0.000 0.272 162 S C -1.495 173.001 174.600 -0.173 0.000 1.149 162 S CA -0.704 57.264 58.200 -0.386 0.000 0.888 162 S CB 0.710 63.766 63.200 -0.240 0.000 1.110 162 S HN 0.632 nan 8.310 nan 0.000 0.463 163 F N 2.604 122.636 119.950 0.137 0.000 2.377 163 F HA 0.455 4.982 4.527 0.000 0.000 0.328 163 F C -1.963 173.868 175.800 0.051 0.000 1.094 163 F CA -2.174 55.878 58.000 0.087 0.000 1.093 163 F CB 0.392 39.425 39.000 0.056 0.000 1.214 163 F HN 0.320 nan 8.300 nan 0.000 0.518 164 P HA -0.007 nan 4.420 nan 0.000 0.263 164 P C -0.777 176.600 177.300 0.128 0.000 1.276 164 P CA -0.087 63.096 63.100 0.138 0.000 0.986 164 P CB -0.113 31.655 31.700 0.113 0.000 1.105 165 N N 3.157 121.921 118.700 0.107 0.000 1.960 165 N HA -0.128 4.613 4.740 0.000 0.000 0.299 165 N C 1.647 177.201 175.510 0.073 0.000 1.267 165 N CA 2.105 55.209 53.050 0.090 0.000 0.802 165 N CB -0.025 38.499 38.487 0.062 0.000 1.031 165 N HN 0.713 nan 8.380 nan 0.000 0.490 166 G N 1.022 109.865 108.800 0.071 0.000 2.195 166 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 166 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 166 G C 0.183 175.108 174.900 0.041 0.000 0.984 166 G CA 0.576 45.706 45.100 0.050 0.000 0.633 166 G HN 0.620 nan 8.290 nan 0.000 0.525 167 E N -1.137 119.095 120.200 0.053 0.000 2.950 167 E HA 0.726 5.076 4.350 0.000 0.000 0.234 167 E C 0.805 177.405 176.600 0.000 0.000 0.936 167 E CA -1.050 55.370 56.400 0.034 0.000 1.114 167 E CB 0.256 29.985 29.700 0.048 0.000 1.555 167 E HN 0.002 nan 8.360 nan 0.000 0.488 168 R N -0.916 119.562 120.500 -0.036 0.000 3.591 168 R HA -0.204 4.136 4.340 0.000 0.000 0.268 168 R C -0.573 175.676 176.300 -0.086 0.000 1.102 168 R CA 0.693 56.717 56.100 -0.127 0.000 0.732 168 R CB -2.934 27.127 30.300 -0.398 0.000 1.117 168 R HN 0.552 nan 8.270 nan 0.000 0.472 169 A N 1.018 123.840 122.820 0.003 0.000 2.561 169 A HA 0.277 4.597 4.320 0.000 0.000 0.234 169 A C 0.687 178.316 177.584 0.074 0.000 1.055 169 A CA 0.420 52.477 52.037 0.034 0.000 0.756 169 A CB 0.269 19.279 19.000 0.018 0.000 0.986 169 A HN 0.270 nan 8.150 nan 0.000 0.505 170 I N 2.469 123.071 120.570 0.054 0.000 2.439 170 I HA 0.373 4.543 4.170 0.000 0.000 0.285 170 I C 0.694 176.964 176.117 0.255 0.000 1.021 170 I CA 0.011 61.343 61.300 0.054 0.000 1.091 170 I CB 0.933 38.854 38.000 -0.132 0.000 1.242 170 I HN 0.725 nan 8.210 nan 0.000 0.439 171 G N 5.395 114.381 108.800 0.310 0.000 2.367 171 G HA2 0.486 4.446 3.960 0.000 0.000 0.314 171 G HA3 0.486 4.446 3.960 0.000 0.000 0.314 171 G C -1.836 173.198 174.900 0.224 0.000 1.130 171 G CA -0.191 45.073 45.100 0.274 0.000 0.864 171 G HN 0.452 nan 8.290 nan 0.000 0.486 172 Y N 1.209 121.431 120.300 -0.130 0.000 2.307 172 Y HA 0.467 5.017 4.550 0.000 0.000 0.323 172 Y C -0.450 175.340 175.900 -0.183 0.000 1.100 172 Y CA -1.154 56.783 58.100 -0.271 0.000 1.140 172 Y CB 1.418 39.368 38.460 -0.850 0.000 1.159 172 Y HN 0.452 nan 8.280 nan 0.000 0.436 173 K N 4.945 125.044 120.400 -0.502 0.000 2.207 173 K HA 0.604 4.925 4.320 0.000 0.000 0.255 173 K C -1.040 175.224 176.600 -0.561 0.000 0.941 173 K CA -0.939 55.087 56.287 -0.435 0.000 0.825 173 K CB 2.377 34.761 32.500 -0.194 0.000 1.119 173 K HN 0.639 nan 8.250 nan 0.000 0.430 174 Q N 1.268 120.850 119.800 -0.363 0.000 2.423 174 Q HA 0.461 4.802 4.340 0.000 0.000 0.278 174 Q C -1.203 174.686 176.000 -0.186 0.000 1.097 174 Q CA -0.986 54.618 55.803 -0.333 0.000 0.809 174 Q CB 3.160 31.767 28.738 -0.220 0.000 1.391 174 Q HN 0.325 nan 8.270 nan 0.000 0.428 175 R N 1.674 121.962 120.500 -0.352 0.000 2.538 175 R HA 0.457 4.797 4.340 0.000 0.000 0.292 175 R C -1.798 174.259 176.300 -0.405 0.000 1.008 175 R CA -0.379 55.597 56.100 -0.207 0.000 0.896 175 R CB 0.947 31.177 30.300 -0.116 0.000 1.187 175 R HN 0.505 nan 8.270 nan 0.000 0.440 176 F N 4.241 124.189 119.950 -0.004 0.000 2.382 176 F HA 0.396 4.923 4.527 0.000 0.000 0.361 176 F C 0.129 175.854 175.800 -0.125 0.000 1.109 176 F CA -0.753 57.218 58.000 -0.048 0.000 1.031 176 F CB 1.595 40.569 39.000 -0.043 0.000 1.234 176 F HN 0.093 nan 8.300 nan 0.000 0.445 177 K N 5.958 126.393 120.400 0.057 0.000 2.267 177 K HA 0.505 4.826 4.320 0.000 0.000 0.282 177 K C -0.665 175.952 176.600 0.029 0.000 1.078 177 K CA -0.172 56.155 56.287 0.066 0.000 0.903 177 K CB 1.353 33.966 32.500 0.188 0.000 1.111 177 K HN 0.681 nan 8.250 nan 0.000 0.475 178 M N 4.783 124.259 119.600 -0.206 0.000 2.022 178 M HA 0.280 4.760 4.480 0.000 0.000 0.298 178 M C -2.620 173.705 176.300 0.041 0.000 0.909 178 M CA -1.891 53.311 55.300 -0.163 0.000 0.914 178 M CB 1.893 34.208 32.600 -0.474 0.000 1.486 178 M HN 0.116 nan 8.290 nan 0.000 0.415 179 P HA 0.411 nan 4.420 nan 0.000 0.281 179 P C -1.708 175.888 177.300 0.493 0.000 1.249 179 P CA -0.193 63.153 63.100 0.408 0.000 0.810 179 P CB 0.654 32.545 31.700 0.317 0.000 1.008 180 Y N -0.147 120.299 120.300 0.242 0.000 2.641 180 Y HA 0.658 5.208 4.550 0.000 0.000 0.333 180 Y C -1.905 174.157 175.900 0.271 0.000 1.174 180 Y CA -1.348 56.938 58.100 0.310 0.000 1.057 180 Y CB 0.551 39.091 38.460 0.133 0.000 1.322 180 Y HN 0.045 nan 8.280 nan 0.000 0.457 181 I N 1.924 122.788 120.570 0.490 0.000 2.562 181 I HA 0.874 5.044 4.170 0.000 0.000 0.301 181 I C 0.385 176.739 176.117 0.395 0.000 1.003 181 I CA -0.544 60.957 61.300 0.335 0.000 1.127 181 I CB 1.326 39.584 38.000 0.429 0.000 1.304 181 I HN 1.003 nan 8.210 nan 0.000 0.446 182 G N 4.699 113.672 108.800 0.288 0.000 2.687 182 G HA2 0.614 4.575 3.960 0.000 0.000 0.291 182 G HA3 0.614 4.575 3.960 0.000 0.000 0.291 182 G C -2.179 172.875 174.900 0.257 0.000 1.420 182 G CA -0.372 44.906 45.100 0.296 0.000 0.796 182 G HN 0.398 nan 8.290 nan 0.000 0.485 183 L N 0.769 122.174 121.223 0.303 0.000 2.438 183 L HA 0.821 5.162 4.340 0.000 0.000 0.270 183 L C -0.997 176.014 176.870 0.235 0.000 0.972 183 L CA -0.336 54.652 54.840 0.246 0.000 0.831 183 L CB 1.622 43.843 42.059 0.270 0.000 1.273 183 L HN 0.780 nan 8.230 nan 0.000 0.405 184 T N 2.821 117.494 114.554 0.198 0.000 2.903 184 T HA 0.931 5.281 4.350 0.000 0.000 0.299 184 T C -0.561 174.308 174.700 0.281 0.000 1.093 184 T CA 0.083 62.316 62.100 0.221 0.000 1.002 184 T CB 1.946 70.935 68.868 0.201 0.000 1.127 184 T HN 1.037 nan 8.240 nan 0.000 0.488 185 G N 1.187 110.138 108.800 0.252 0.000 2.506 185 G HA2 0.609 4.569 3.960 0.000 0.000 0.292 185 G HA3 0.609 4.569 3.960 0.000 0.000 0.292 185 G C -1.323 173.681 174.900 0.173 0.000 1.425 185 G CA -0.095 45.153 45.100 0.247 0.000 0.788 185 G HN 1.384 nan 8.290 nan 0.000 0.490 186 S N -1.298 114.498 115.700 0.158 0.000 2.547 186 S HA 0.705 5.176 4.470 0.000 0.000 0.270 186 S C -1.941 172.782 174.600 0.206 0.000 1.150 186 S CA -0.824 57.451 58.200 0.126 0.000 0.850 186 S CB 2.075 65.305 63.200 0.048 0.000 1.118 186 S HN 1.527 nan 8.310 nan 0.000 0.461 187 Y N 1.341 121.663 120.300 0.036 0.000 2.391 187 Y HA 0.711 5.261 4.550 0.000 0.000 0.341 187 Y C -0.360 175.557 175.900 0.027 0.000 0.965 187 Y CA -0.745 57.404 58.100 0.081 0.000 1.067 187 Y CB 1.713 40.227 38.460 0.090 0.000 1.199 187 Y HN 1.004 nan 8.280 nan 0.000 0.450 188 R N 5.493 125.688 120.500 -0.508 0.000 2.480 188 R HA 0.383 4.723 4.340 0.000 0.000 0.306 188 R C -2.398 173.682 176.300 -0.368 0.000 0.958 188 R CA -0.726 55.158 56.100 -0.360 0.000 0.861 188 R CB 1.087 31.218 30.300 -0.283 0.000 1.171 188 R HN 0.739 nan 8.270 nan 0.000 0.445 189 Y N 5.926 126.102 120.300 -0.207 0.000 2.338 189 Y HA 0.264 4.814 4.550 0.000 0.000 0.328 189 Y C -0.088 175.822 175.900 0.017 0.000 0.965 189 Y CA -0.205 57.845 58.100 -0.083 0.000 1.208 189 Y CB 0.569 39.073 38.460 0.073 0.000 1.132 189 Y HN 0.954 nan 8.280 nan 0.000 0.469 190 E N 2.048 121.837 120.200 -0.685 0.000 2.967 190 E HA -0.306 4.044 4.350 0.000 0.000 0.371 190 E C -0.238 176.245 176.600 -0.196 0.000 1.444 190 E CA 1.818 57.937 56.400 -0.468 0.000 1.223 190 E CB -0.895 28.544 29.700 -0.435 0.000 1.674 190 E HN 0.813 nan 8.360 nan 0.000 0.528 191 D N -0.211 120.190 120.400 0.001 0.000 2.433 191 D HA 0.168 4.808 4.640 0.000 0.000 0.211 191 D C 0.205 176.680 176.300 0.292 0.000 1.114 191 D CA -0.076 54.019 54.000 0.159 0.000 0.837 191 D CB 0.093 41.033 40.800 0.233 0.000 0.984 191 D HN -0.050 nan 8.370 nan 0.000 0.505 192 F N 2.043 122.013 119.950 0.034 0.000 2.377 192 F HA 0.444 4.971 4.527 0.001 0.000 0.328 192 F C -0.118 175.655 175.800 -0.045 0.000 1.094 192 F CA -0.731 57.193 58.000 -0.127 0.000 1.093 192 F CB 1.152 40.112 39.000 -0.067 0.000 1.214 192 F HN -0.297 nan 8.300 nan 0.000 0.518 193 E N 5.006 124.567 120.200 -1.064 0.000 2.347 193 E HA 0.408 4.758 4.350 0.000 0.000 0.285 193 E C -2.114 174.051 176.600 -0.725 0.000 0.925 193 E CA -0.598 55.414 56.400 -0.646 0.000 0.779 193 E CB 1.472 31.063 29.700 -0.180 0.000 1.233 193 E HN 0.735 nan 8.360 nan 0.000 0.414 194 L N 2.526 123.515 121.223 -0.391 0.000 2.322 194 L HA 0.911 5.251 4.340 0.000 0.000 0.269 194 L C 0.270 177.109 176.870 -0.051 0.000 1.012 194 L CA -0.664 54.060 54.840 -0.193 0.000 0.815 194 L CB 2.061 44.099 42.059 -0.035 0.000 1.295 194 L HN 0.727 nan 8.230 nan 0.000 0.438 195 G N -0.131 108.665 108.800 -0.008 0.000 2.677 195 G HA2 0.689 4.649 3.960 0.000 0.000 0.291 195 G HA3 0.689 4.649 3.960 0.000 0.000 0.291 195 G C -1.557 173.388 174.900 0.074 0.000 1.435 195 G CA -0.291 44.829 45.100 0.034 0.000 0.826 195 G HN 0.849 nan 8.290 nan 0.000 0.491 196 G N -1.152 107.711 108.800 0.106 0.000 2.720 196 G HA2 0.687 4.647 3.960 0.000 0.000 0.295 196 G HA3 0.687 4.647 3.960 0.000 0.000 0.295 196 G C -1.349 173.648 174.900 0.161 0.000 1.437 196 G CA -0.356 44.827 45.100 0.137 0.000 0.886 196 G HN 0.791 nan 8.290 nan 0.000 0.509 197 T N 0.555 115.220 114.554 0.185 0.000 3.032 197 T HA 0.525 4.875 4.350 0.000 0.000 0.312 197 T C -1.740 173.116 174.700 0.259 0.000 1.078 197 T CA -0.333 61.888 62.100 0.201 0.000 1.028 197 T CB 1.466 70.422 68.868 0.146 0.000 1.091 197 T HN 0.626 nan 8.240 nan 0.000 0.457 198 F N 3.332 123.360 119.950 0.130 0.000 2.507 198 F HA 0.721 5.248 4.527 0.000 0.000 0.325 198 F C -0.736 175.162 175.800 0.165 0.000 1.116 198 F CA -0.732 57.348 58.000 0.133 0.000 0.930 198 F CB 1.101 40.178 39.000 0.129 0.000 1.146 198 F HN 0.321 nan 8.300 nan 0.000 0.447 199 K N 5.604 125.566 120.400 -0.730 0.000 2.318 199 K HA 0.437 4.757 4.320 0.000 0.000 0.249 199 K C -2.068 174.059 176.600 -0.788 0.000 0.942 199 K CA -1.039 54.946 56.287 -0.504 0.000 0.808 199 K CB 2.870 35.200 32.500 -0.282 0.000 1.189 199 K HN 0.698 nan 8.250 nan 0.000 0.428 200 Y N -0.022 120.029 120.300 -0.415 0.000 2.534 200 Y HA 0.546 5.096 4.550 0.000 0.000 0.345 200 Y C -1.281 174.559 175.900 -0.100 0.000 1.031 200 Y CA -0.463 57.435 58.100 -0.337 0.000 1.022 200 Y CB 2.366 40.749 38.460 -0.129 0.000 1.292 200 Y HN 0.612 nan 8.280 nan 0.000 0.459 201 S N 2.058 116.878 115.700 -1.467 0.000 2.537 201 S HA 0.623 5.093 4.470 0.000 0.000 0.271 201 S C -0.519 173.003 174.600 -1.796 0.000 1.148 201 S CA -0.011 57.400 58.200 -1.315 0.000 0.868 201 S CB 1.184 64.168 63.200 -0.360 0.000 1.115 201 S HN 1.331 nan 8.310 nan 0.000 0.461 202 G N 1.613 109.175 108.800 -2.062 0.000 4.165 202 G HA2 0.275 4.235 3.960 0.000 0.000 0.287 202 G HA3 0.275 4.235 3.960 0.000 0.000 0.287 202 G C -0.021 174.258 174.900 -1.036 0.000 1.019 202 G CA -0.322 43.999 45.100 -1.298 0.000 0.806 202 G HN 0.628 nan 8.290 nan 0.000 0.447 203 W N 1.238 122.495 121.300 -0.073 0.000 2.407 203 W HA 0.400 5.061 4.660 0.000 0.000 0.370 203 W C -0.258 176.261 176.519 -0.001 0.000 0.928 203 W CA -1.024 56.314 57.345 -0.011 0.000 2.005 203 W CB -0.141 29.326 29.460 0.012 0.000 1.171 203 W HN -0.188 nan 8.180 nan 0.000 0.572 204 V N 1.903 121.838 119.914 0.035 0.000 2.572 204 V HA 0.013 4.133 4.120 0.000 0.000 0.291 204 V C 0.510 176.658 176.094 0.089 0.000 1.039 204 V CA 0.472 62.804 62.300 0.053 0.000 1.055 204 V CB 1.426 33.249 31.823 0.000 0.000 0.969 204 V HN 0.063 nan 8.190 nan 0.000 0.482 205 E N 3.572 123.831 120.200 0.099 0.000 2.102 205 E HA 0.392 4.742 4.350 0.000 0.000 0.263 205 E C -0.613 176.002 176.600 0.024 0.000 0.894 205 E CA -0.353 56.090 56.400 0.072 0.000 0.746 205 E CB 1.176 30.922 29.700 0.076 0.000 1.129 205 E HN 0.804 nan 8.360 nan 0.000 0.416 206 S N 2.520 118.211 115.700 -0.015 0.000 2.437 206 S HA 0.573 5.043 4.470 0.000 0.000 0.305 206 S C -0.306 174.168 174.600 -0.210 0.000 1.109 206 S CA -0.807 57.256 58.200 -0.228 0.000 1.099 206 S CB 1.478 64.557 63.200 -0.202 0.000 1.004 206 S HN 0.363 nan 8.310 nan 0.000 0.475 207 S N 1.005 116.535 115.700 -0.284 0.000 2.542 207 S HA 0.810 5.280 4.470 0.000 0.000 0.293 207 S C -1.431 173.037 174.600 -0.220 0.000 1.089 207 S CA -0.795 57.307 58.200 -0.164 0.000 0.961 207 S CB 1.433 64.578 63.200 -0.091 0.000 1.062 207 S HN 0.877 nan 8.310 nan 0.000 0.483 208 D N -0.201 120.129 120.400 -0.116 0.000 2.552 208 D HA 0.436 5.076 4.640 0.000 0.000 0.239 208 D C -1.178 175.108 176.300 -0.023 0.000 1.139 208 D CA -0.636 53.278 54.000 -0.144 0.000 0.914 208 D CB 1.164 41.916 40.800 -0.080 0.000 1.461 208 D HN 0.661 nan 8.370 nan 0.000 0.462 209 N N 0.531 119.196 118.700 -0.059 0.000 2.504 209 N HA 0.197 4.937 4.740 0.000 0.000 0.280 209 N C -1.775 173.854 175.510 0.198 0.000 1.052 209 N CA -0.576 52.517 53.050 0.072 0.000 0.887 209 N CB 1.173 39.676 38.487 0.028 0.000 1.323 209 N HN 0.453 nan 8.380 nan 0.000 0.509 210 D N 2.544 123.144 120.400 0.334 0.000 2.163 210 D HA 0.239 4.879 4.640 0.000 0.000 0.248 210 D C -1.096 175.417 176.300 0.355 0.000 1.035 210 D CA -0.003 54.236 54.000 0.397 0.000 0.872 210 D CB 1.750 42.696 40.800 0.244 0.000 1.183 210 D HN 0.521 nan 8.370 nan 0.000 0.445 211 E N 1.849 122.236 120.200 0.312 0.000 2.316 211 E HA 0.203 4.553 4.350 0.000 0.000 0.254 211 E C -1.410 175.288 176.600 0.163 0.000 0.902 211 E CA -0.600 55.914 56.400 0.189 0.000 0.801 211 E CB 0.560 30.292 29.700 0.054 0.000 1.270 211 E HN 0.337 nan 8.360 nan 0.000 0.414 212 H N 3.597 122.685 119.070 0.029 0.000 2.820 212 H HA 0.166 4.722 4.556 0.000 0.000 0.278 212 H C -0.207 175.093 175.328 -0.048 0.000 1.142 212 H CA -0.093 55.982 56.048 0.045 0.000 1.346 212 H CB 0.301 30.126 29.762 0.105 0.000 1.438 212 H HN 0.613 nan 8.280 nan 0.000 0.473 213 Y N 0.138 120.506 120.300 0.113 0.000 2.529 213 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 213 Y C 0.836 176.769 175.900 0.054 0.000 1.177 213 Y CA -0.073 58.072 58.100 0.074 0.000 1.305 213 Y CB -0.020 38.462 38.460 0.037 0.000 1.047 213 Y HN 0.606 nan 8.280 nan 0.000 0.522 214 D N 1.319 121.815 120.400 0.160 0.000 2.554 214 D HA -0.079 4.562 4.640 0.000 0.000 0.251 214 D C -1.906 174.454 176.300 0.099 0.000 1.213 214 D CA -0.955 53.106 54.000 0.101 0.000 0.900 214 D CB 0.993 41.836 40.800 0.072 0.000 1.135 214 D HN 0.064 nan 8.370 nan 0.000 0.522 215 P HA -0.179 nan 4.420 nan 0.000 0.216 215 P C 0.803 178.140 177.300 0.062 0.000 1.153 215 P CA 2.244 65.388 63.100 0.074 0.000 0.858 215 P CB -0.125 31.613 31.700 0.064 0.000 0.789 216 K N 0.089 120.525 120.400 0.059 0.000 2.878 216 K HA 0.389 4.709 4.320 0.000 0.000 0.242 216 K C 0.831 177.464 176.600 0.054 0.000 0.985 216 K CA 0.678 56.997 56.287 0.052 0.000 1.168 216 K CB -1.500 31.031 32.500 0.051 0.000 0.993 216 K HN 0.379 nan 8.250 nan 0.000 0.476 217 G N 0.469 109.307 108.800 0.062 0.000 2.733 217 G HA2 0.201 4.161 3.960 0.000 0.000 0.223 217 G HA3 0.201 4.161 3.960 0.000 0.000 0.223 217 G C -1.154 173.797 174.900 0.085 0.000 3.546 217 G CA -0.879 44.258 45.100 0.063 0.000 0.654 217 G HN 0.210 nan 8.290 nan 0.000 0.432 218 R N 2.484 123.036 120.500 0.086 0.000 2.280 218 R HA 0.510 4.850 4.340 0.000 0.000 0.326 218 R C -0.024 176.357 176.300 0.134 0.000 1.080 218 R CA -0.814 55.347 56.100 0.101 0.000 1.002 218 R CB 0.113 30.451 30.300 0.063 0.000 1.136 218 R HN 0.394 nan 8.270 nan 0.000 0.509 219 I N 2.334 122.960 120.570 0.093 0.000 2.607 219 I HA 0.399 4.569 4.170 0.000 0.000 0.305 219 I C 0.295 176.416 176.117 0.008 0.000 0.995 219 I CA -0.633 60.640 61.300 -0.046 0.000 1.148 219 I CB 1.989 39.883 38.000 -0.177 0.000 1.323 219 I HN 0.308 nan 8.210 nan 0.000 0.461 220 T N 4.801 119.243 114.554 -0.187 0.000 2.841 220 T HA 0.546 4.896 4.350 0.000 0.000 0.285 220 T C -1.069 173.541 174.700 -0.151 0.000 0.991 220 T CA -0.352 61.731 62.100 -0.029 0.000 0.966 220 T CB 0.772 69.621 68.868 -0.033 0.000 0.962 220 T HN 0.174 nan 8.240 nan 0.000 0.438 221 Y N 2.203 122.515 120.300 0.020 0.000 2.328 221 Y HA 0.523 5.074 4.550 0.000 0.000 0.333 221 Y C 0.675 176.608 175.900 0.055 0.000 0.958 221 Y CA -1.182 56.933 58.100 0.025 0.000 1.167 221 Y CB 1.096 39.575 38.460 0.032 0.000 1.151 221 Y HN 0.261 nan 8.280 nan 0.000 0.470 222 R N 2.313 122.907 120.500 0.156 0.000 2.387 222 R HA 0.692 5.033 4.340 0.000 0.000 0.314 222 R C -0.643 175.720 176.300 0.105 0.000 0.958 222 R CA -0.560 55.609 56.100 0.116 0.000 0.846 222 R CB 1.971 32.315 30.300 0.074 0.000 1.147 222 R HN 0.793 nan 8.270 nan 0.000 0.447 223 S N 1.818 117.576 115.700 0.095 0.000 2.599 223 S HA 0.674 5.145 4.470 0.000 0.000 0.287 223 S C -0.869 173.759 174.600 0.046 0.000 1.105 223 S CA -0.990 57.255 58.200 0.075 0.000 0.899 223 S CB 2.908 66.166 63.200 0.096 0.000 1.100 223 S HN 0.568 nan 8.310 nan 0.000 0.482 224 K N 0.971 121.397 120.400 0.043 0.000 2.535 224 K HA 0.637 4.957 4.320 0.000 0.000 0.251 224 K C -2.151 174.473 176.600 0.040 0.000 0.942 224 K CA -0.638 55.666 56.287 0.029 0.000 0.798 224 K CB 2.030 34.552 32.500 0.038 0.000 1.267 224 K HN 0.606 nan 8.250 nan 0.000 0.434 225 V N 4.134 124.069 119.914 0.035 0.000 2.495 225 V HA 0.483 4.603 4.120 0.000 0.000 0.298 225 V C -0.495 175.631 176.094 0.054 0.000 1.031 225 V CA -0.809 61.522 62.300 0.053 0.000 0.871 225 V CB 1.713 33.579 31.823 0.072 0.000 0.988 225 V HN 0.748 nan 8.190 nan 0.000 0.432 226 K N 1.613 122.048 120.400 0.058 0.000 2.258 226 K HA 0.434 4.754 4.320 0.000 0.000 0.236 226 K C -0.444 176.195 176.600 0.065 0.000 1.008 226 K CA -0.857 55.470 56.287 0.066 0.000 0.869 226 K CB 0.883 33.424 32.500 0.069 0.000 1.171 226 K HN 0.725 nan 8.250 nan 0.000 0.447 227 D N 1.823 122.271 120.400 0.081 0.000 2.704 227 D HA -0.215 4.426 4.640 0.000 0.000 0.232 227 D C -0.355 175.944 176.300 -0.001 0.000 1.183 227 D CA 1.079 55.120 54.000 0.068 0.000 0.647 227 D CB -0.613 40.240 40.800 0.087 0.000 1.013 227 D HN 0.466 nan 8.370 nan 0.000 0.415 228 Q N -0.045 119.748 119.800 -0.010 0.000 2.230 228 Q HA 0.331 4.671 4.340 0.000 0.000 0.248 228 Q C -0.152 175.761 176.000 -0.145 0.000 0.915 228 Q CA -0.628 55.158 55.803 -0.027 0.000 0.900 228 Q CB 0.890 29.657 28.738 0.049 0.000 1.229 228 Q HN 0.070 nan 8.270 nan 0.000 0.439 229 N N 1.476 120.089 118.700 -0.146 0.000 2.530 229 N HA 0.318 5.059 4.740 0.000 0.000 0.277 229 N C -1.658 173.696 175.510 -0.259 0.000 1.168 229 N CA -0.020 52.839 53.050 -0.319 0.000 0.979 229 N CB 0.686 39.073 38.487 -0.166 0.000 1.141 229 N HN 0.461 nan 8.380 nan 0.000 0.459 230 Y N 1.159 121.000 120.300 -0.766 0.000 2.513 230 Y HA 0.502 5.052 4.550 0.000 0.000 0.340 230 Y C -1.970 173.434 175.900 -0.826 0.000 1.055 230 Y CA -0.822 56.947 58.100 -0.552 0.000 1.020 230 Y CB 0.851 39.082 38.460 -0.382 0.000 1.301 230 Y HN 0.539 nan 8.280 nan 0.000 0.453 231 Y N 2.452 122.293 120.300 -0.766 0.000 2.553 231 Y HA 0.710 5.260 4.550 0.000 0.000 0.347 231 Y C -0.432 174.944 175.900 -0.873 0.000 1.019 231 Y CA -1.017 56.707 58.100 -0.626 0.000 1.032 231 Y CB 2.524 40.909 38.460 -0.125 0.000 1.284 231 Y HN 0.600 nan 8.280 nan 0.000 0.466 232 S N 1.126 116.552 115.700 -0.457 0.000 2.543 232 S HA 0.816 5.286 4.470 0.000 0.000 0.271 232 S C -2.194 172.424 174.600 0.031 0.000 1.148 232 S CA -0.511 57.532 58.200 -0.262 0.000 0.914 232 S CB 1.076 64.063 63.200 -0.354 0.000 1.096 232 S HN 0.453 nan 8.310 nan 0.000 0.471 233 V N 2.882 122.921 119.914 0.209 0.000 2.638 233 V HA 0.944 5.064 4.120 0.000 0.000 0.306 233 V C -0.177 176.135 176.094 0.364 0.000 1.052 233 V CA -0.340 62.160 62.300 0.333 0.000 0.885 233 V CB 1.451 33.494 31.823 0.367 0.000 0.999 233 V HN 1.177 nan 8.190 nan 0.000 0.424 234 A N 4.063 127.052 122.820 0.281 0.000 2.455 234 A HA 0.971 5.291 4.320 0.000 0.000 0.300 234 A C -0.965 176.748 177.584 0.216 0.000 1.040 234 A CA -0.571 51.596 52.037 0.217 0.000 0.697 234 A CB 2.144 21.207 19.000 0.105 0.000 1.265 234 A HN 1.676 nan 8.150 nan 0.000 0.407 235 V N 0.694 120.740 119.914 0.222 0.000 2.876 235 V HA 0.882 5.002 4.120 0.000 0.000 0.312 235 V C -0.926 175.254 176.094 0.144 0.000 1.085 235 V CA -0.784 61.629 62.300 0.188 0.000 0.945 235 V CB 2.000 33.966 31.823 0.238 0.000 1.017 235 V HN 1.138 nan 8.190 nan 0.000 0.428 236 N N 2.257 121.015 118.700 0.097 0.000 2.329 236 N HA 0.849 5.589 4.740 0.000 0.000 0.282 236 N C -0.987 174.553 175.510 0.049 0.000 1.198 236 N CA -0.421 52.684 53.050 0.091 0.000 0.790 236 N CB 2.776 41.269 38.487 0.010 0.000 1.579 236 N HN 1.335 nan 8.380 nan 0.000 0.475 237 A N -0.124 122.752 122.820 0.093 0.000 2.520 237 A HA 0.918 5.239 4.320 0.000 0.000 0.298 237 A C -0.494 177.129 177.584 0.065 0.000 1.051 237 A CA -0.179 51.858 52.037 0.001 0.000 0.690 237 A CB 1.762 20.868 19.000 0.176 0.000 1.281 237 A HN 1.079 nan 8.150 nan 0.000 0.402 238 G N -0.325 108.385 108.800 -0.149 0.000 2.550 238 G HA2 0.597 4.557 3.960 0.000 0.000 0.293 238 G HA3 0.597 4.557 3.960 0.000 0.000 0.293 238 G C -2.105 172.612 174.900 -0.304 0.000 1.402 238 G CA -0.475 44.608 45.100 -0.028 0.000 0.784 238 G HN 0.672 nan 8.290 nan 0.000 0.482 239 Y N -1.148 119.234 120.300 0.137 0.000 2.499 239 Y HA 0.578 5.129 4.550 0.001 0.000 0.347 239 Y C -0.935 174.987 175.900 0.036 0.000 0.987 239 Y CA -0.878 57.325 58.100 0.172 0.000 1.044 239 Y CB 2.097 40.672 38.460 0.192 0.000 1.245 239 Y HN 0.458 nan 8.280 nan 0.000 0.461 240 Y N 1.803 122.213 120.300 0.183 0.000 2.535 240 Y HA 0.209 4.759 4.550 0.000 0.000 0.349 240 Y C 1.265 177.230 175.900 0.109 0.000 0.992 240 Y CA -0.764 57.393 58.100 0.096 0.000 1.248 240 Y CB 0.613 39.086 38.460 0.022 0.000 1.124 240 Y HN 0.563 nan 8.280 nan 0.000 0.520 241 V N 0.045 120.055 119.914 0.160 0.000 2.913 241 V HA -0.013 4.107 4.120 0.000 0.000 0.260 241 V C 0.688 176.849 176.094 0.111 0.000 1.098 241 V CA 1.448 63.821 62.300 0.121 0.000 1.121 241 V CB -0.889 30.980 31.823 0.076 0.000 0.714 241 V HN 0.716 nan 8.190 nan 0.000 0.487 242 T N -5.723 108.912 114.554 0.135 0.000 2.792 242 T HA 0.545 4.895 4.350 0.000 0.000 0.303 242 T C -2.550 172.240 174.700 0.149 0.000 1.310 242 T CA -0.842 61.325 62.100 0.112 0.000 1.007 242 T CB 1.392 70.313 68.868 0.088 0.000 1.335 242 T HN -0.044 nan 8.240 nan 0.000 0.504 243 P HA -0.003 nan 4.420 nan 0.000 0.216 243 P C 0.750 178.086 177.300 0.060 0.000 1.150 243 P CA 1.226 64.347 63.100 0.036 0.000 0.837 243 P CB -0.088 31.601 31.700 -0.019 0.000 0.786 244 N N -1.621 117.070 118.700 -0.014 0.000 2.299 244 N HA 0.194 4.934 4.740 0.000 0.000 0.187 244 N C 0.115 175.500 175.510 -0.209 0.000 1.099 244 N CA 0.124 53.040 53.050 -0.224 0.000 0.867 244 N CB 0.197 38.367 38.487 -0.528 0.000 0.974 244 N HN 0.040 nan 8.380 nan 0.000 0.477 245 A N 0.367 123.188 122.820 0.001 0.000 2.330 245 A HA 0.559 4.879 4.320 0.000 0.000 0.313 245 A C -0.614 176.863 177.584 -0.179 0.000 1.124 245 A CA -0.656 51.368 52.037 -0.022 0.000 0.774 245 A CB 1.200 20.260 19.000 0.099 0.000 1.198 245 A HN 0.028 nan 8.150 nan 0.000 0.465 246 K N 2.686 122.896 120.400 -0.317 0.000 2.376 246 K HA 0.614 4.934 4.320 0.000 0.000 0.257 246 K C -1.585 174.978 176.600 -0.061 0.000 0.939 246 K CA -0.411 55.608 56.287 -0.447 0.000 0.809 246 K CB 1.740 33.687 32.500 -0.922 0.000 1.121 246 K HN 0.446 nan 8.250 nan 0.000 0.425 247 V N 5.905 125.826 119.914 0.011 0.000 2.427 247 V HA 0.445 4.565 4.120 0.000 0.000 0.286 247 V C -0.871 175.289 176.094 0.109 0.000 1.034 247 V CA -0.435 61.884 62.300 0.031 0.000 0.893 247 V CB 0.635 32.477 31.823 0.032 0.000 0.982 247 V HN 0.793 nan 8.190 nan 0.000 0.452 248 Y N 3.060 123.364 120.300 0.006 0.000 2.689 248 Y HA 0.907 5.457 4.550 0.000 0.000 0.333 248 Y C -1.123 174.796 175.900 0.031 0.000 1.190 248 Y CA -1.388 56.722 58.100 0.017 0.000 1.063 248 Y CB 1.597 40.033 38.460 -0.040 0.000 1.294 248 Y HN 0.261 nan 8.280 nan 0.000 0.466 249 V N 0.950 120.974 119.914 0.184 0.000 2.864 249 V HA 0.638 4.758 4.120 0.000 0.000 0.314 249 V C -1.038 175.205 176.094 0.249 0.000 1.073 249 V CA -0.837 61.528 62.300 0.107 0.000 0.956 249 V CB 1.814 33.701 31.823 0.107 0.000 1.023 249 V HN 0.862 nan 8.190 nan 0.000 0.435 250 E N 0.718 121.008 120.200 0.151 0.000 2.335 250 E HA 0.610 4.960 4.350 0.000 0.000 0.280 250 E C -0.871 175.728 176.600 -0.002 0.000 0.918 250 E CA -0.497 55.981 56.400 0.129 0.000 0.765 250 E CB 2.223 32.038 29.700 0.192 0.000 1.218 250 E HN 0.917 nan 8.360 nan 0.000 0.425 251 G N 1.415 110.197 108.800 -0.031 0.000 2.452 251 G HA2 0.784 4.744 3.960 0.000 0.000 0.324 251 G HA3 0.784 4.744 3.960 0.000 0.000 0.324 251 G C -1.296 173.274 174.900 -0.550 0.000 1.214 251 G CA -0.224 44.714 45.100 -0.271 0.000 0.947 251 G HN 0.500 nan 8.290 nan 0.000 0.478 252 A N 1.485 123.824 122.820 -0.801 0.000 2.520 252 A HA 0.828 5.149 4.320 0.000 0.000 0.298 252 A C -1.543 175.694 177.584 -0.578 0.000 1.051 252 A CA -0.711 51.019 52.037 -0.512 0.000 0.690 252 A CB 1.428 20.300 19.000 -0.212 0.000 1.281 252 A HN 0.669 nan 8.150 nan 0.000 0.402 253 W N 2.228 123.594 121.300 0.110 0.000 2.915 253 W HA 0.539 5.199 4.660 0.000 0.000 0.337 253 W C -0.670 175.851 176.519 0.004 0.000 1.102 253 W CA -0.469 56.911 57.345 0.060 0.000 1.224 253 W CB 2.184 31.676 29.460 0.053 0.000 1.416 253 W HN 0.981 nan 8.180 nan 0.000 0.503 254 N N 1.639 120.426 118.700 0.145 0.000 2.591 254 N HA 0.698 5.438 4.740 0.000 0.000 0.263 254 N C -1.323 174.242 175.510 0.093 0.000 1.308 254 N CA -0.922 52.145 53.050 0.029 0.000 0.837 254 N CB 3.159 41.643 38.487 -0.006 0.000 1.548 254 N HN 0.609 nan 8.380 nan 0.000 0.493 255 R N -1.075 119.464 120.500 0.065 0.000 2.734 255 R HA 0.687 5.027 4.340 0.000 0.000 0.271 255 R C -1.986 174.409 176.300 0.158 0.000 1.021 255 R CA -0.936 55.266 56.100 0.170 0.000 0.893 255 R CB 1.389 31.845 30.300 0.260 0.000 1.244 255 R HN 0.224 nan 8.270 nan 0.000 0.464 256 V N 1.703 121.706 119.914 0.149 0.000 2.419 256 V HA 0.294 4.414 4.120 0.000 0.000 0.287 256 V C -0.219 175.969 176.094 0.157 0.000 1.017 256 V CA -0.690 61.701 62.300 0.151 0.000 0.844 256 V CB 1.786 33.659 31.823 0.082 0.000 1.011 256 V HN 0.900 nan 8.190 nan 0.000 0.429 257 T N 4.273 118.926 114.554 0.164 0.000 2.937 257 T HA 0.007 4.357 4.350 0.000 0.000 0.316 257 T C 0.411 175.191 174.700 0.132 0.000 1.079 257 T CA 0.546 62.735 62.100 0.149 0.000 1.131 257 T CB 0.150 69.115 68.868 0.162 0.000 1.000 257 T HN 0.768 nan 8.240 nan 0.000 0.549 258 N N 1.897 120.670 118.700 0.122 0.000 2.482 258 N HA 0.314 5.054 4.740 0.000 0.000 0.260 258 N C -0.584 174.984 175.510 0.097 0.000 1.236 258 N CA -0.033 53.093 53.050 0.128 0.000 0.938 258 N CB 0.466 39.033 38.487 0.134 0.000 1.128 258 N HN 0.626 nan 8.380 nan 0.000 0.448 259 K N 1.195 121.653 120.400 0.097 0.000 2.589 259 K HA 0.170 4.491 4.320 0.000 0.000 0.265 259 K C -1.209 175.424 176.600 0.054 0.000 0.935 259 K CA -0.721 55.596 56.287 0.051 0.000 0.850 259 K CB 0.899 33.430 32.500 0.052 0.000 1.372 259 K HN 0.505 nan 8.250 nan 0.000 0.420 260 K N 1.060 121.449 120.400 -0.018 0.000 2.319 260 K HA 0.331 4.651 4.320 0.000 0.000 0.265 260 K C 0.280 176.899 176.600 0.033 0.000 1.000 260 K CA 0.013 56.292 56.287 -0.014 0.000 0.943 260 K CB 1.071 33.484 32.500 -0.145 0.000 0.950 260 K HN 0.741 nan 8.250 nan 0.000 0.485 261 G N 0.983 109.819 108.800 0.061 0.000 2.827 261 G HA2 0.269 4.230 3.960 0.000 0.000 0.296 261 G HA3 0.269 4.230 3.960 0.000 0.000 0.296 261 G C -1.350 173.564 174.900 0.025 0.000 1.362 261 G CA -0.706 44.423 45.100 0.048 0.000 0.809 261 G HN 0.497 nan 8.290 nan 0.000 0.522 262 N N 0.319 119.021 118.700 0.004 0.000 2.399 262 N HA 0.629 5.370 4.740 0.000 0.000 0.295 262 N C -0.471 174.991 175.510 -0.080 0.000 1.048 262 N CA -0.197 52.800 53.050 -0.087 0.000 0.886 262 N CB 1.924 40.347 38.487 -0.106 0.000 1.185 262 N HN 0.513 nan 8.380 nan 0.000 0.487 263 T N -0.640 113.824 114.554 -0.151 0.000 2.940 263 T HA 0.775 5.125 4.350 0.000 0.000 0.288 263 T C -0.119 174.510 174.700 -0.118 0.000 1.045 263 T CA -0.798 61.267 62.100 -0.059 0.000 1.018 263 T CB 1.324 70.207 68.868 0.026 0.000 1.151 263 T HN 0.514 nan 8.240 nan 0.000 0.529 264 S N 0.589 116.288 115.700 -0.001 0.000 2.533 264 S HA 0.663 5.133 4.470 0.000 0.000 0.271 264 S C -1.349 173.218 174.600 -0.055 0.000 1.143 264 S CA -1.059 57.153 58.200 0.020 0.000 0.891 264 S CB 0.969 64.255 63.200 0.144 0.000 1.105 264 S HN 0.452 nan 8.310 nan 0.000 0.468 265 L N 1.522 122.672 121.223 -0.121 0.000 2.375 265 L HA 0.691 5.031 4.340 0.000 0.000 0.268 265 L C 0.518 177.254 176.870 -0.224 0.000 1.058 265 L CA -0.436 54.235 54.840 -0.282 0.000 0.803 265 L CB 0.640 42.513 42.059 -0.310 0.000 1.212 265 L HN 1.185 nan 8.230 nan 0.000 0.451 266 Y N -0.199 119.916 120.300 -0.308 0.000 2.810 266 Y HA 0.156 4.706 4.550 0.000 0.000 0.255 266 Y C 0.341 175.987 175.900 -0.423 0.000 0.979 266 Y CA -1.359 56.559 58.100 -0.302 0.000 1.106 266 Y CB -0.246 38.046 38.460 -0.280 0.000 1.209 266 Y HN 0.684 nan 8.280 nan 0.000 0.646 267 D N 1.541 121.748 120.400 -0.321 0.000 2.793 267 D HA -0.123 4.517 4.640 0.000 0.000 0.230 267 D C 1.083 177.245 176.300 -0.230 0.000 1.139 267 D CA 0.979 54.833 54.000 -0.243 0.000 0.838 267 D CB 0.480 41.188 40.800 -0.152 0.000 1.149 267 D HN 0.705 nan 8.370 nan 0.000 0.526 268 H N 3.770 122.803 119.070 -0.062 0.000 2.436 268 H HA -0.022 4.534 4.556 0.000 0.000 0.294 268 H C 1.433 176.747 175.328 -0.023 0.000 1.048 268 H CA 0.645 56.671 56.048 -0.037 0.000 1.353 268 H CB 0.346 30.089 29.762 -0.032 0.000 1.414 268 H HN 0.574 nan 8.280 nan 0.000 0.536 269 N N 1.093 119.845 118.700 0.086 0.000 2.022 269 N HA -0.111 4.629 4.740 0.000 0.000 0.194 269 N C 0.469 175.994 175.510 0.024 0.000 1.057 269 N CA 0.819 53.899 53.050 0.050 0.000 0.849 269 N CB 0.039 38.547 38.487 0.035 0.000 1.044 269 N HN 0.204 nan 8.380 nan 0.000 0.424 270 N N 1.701 120.401 118.700 0.001 0.000 2.455 270 N HA 0.001 4.741 4.740 0.000 0.000 0.258 270 N C -0.762 174.735 175.510 -0.021 0.000 1.158 270 N CA -0.018 53.027 53.050 -0.007 0.000 0.893 270 N CB -0.569 37.910 38.487 -0.012 0.000 1.173 270 N HN 0.288 nan 8.380 nan 0.000 0.503 271 N N 0.968 119.656 118.700 -0.020 0.000 2.860 271 N HA -0.240 4.500 4.740 0.000 0.000 0.284 271 N C -1.027 174.454 175.510 -0.048 0.000 0.991 271 N CA 0.552 53.581 53.050 -0.035 0.000 0.858 271 N CB -0.247 38.233 38.487 -0.012 0.000 0.933 271 N HN 0.139 nan 8.380 nan 0.000 0.593 272 T N 0.228 114.741 114.554 -0.068 0.000 2.937 272 T HA 0.399 4.749 4.350 0.000 0.000 0.297 272 T C -0.322 174.325 174.700 -0.088 0.000 0.991 272 T CA -0.377 61.686 62.100 -0.062 0.000 0.990 272 T CB 1.110 69.950 68.868 -0.047 0.000 0.991 272 T HN 0.335 nan 8.240 nan 0.000 0.440 273 S N 3.701 119.356 115.700 -0.074 0.000 2.651 273 S HA 0.796 5.266 4.470 0.000 0.000 0.291 273 S C -0.956 173.619 174.600 -0.041 0.000 1.141 273 S CA -0.781 57.372 58.200 -0.078 0.000 1.027 273 S CB 1.823 64.986 63.200 -0.062 0.000 1.043 273 S HN 0.724 nan 8.310 nan 0.000 0.530 274 D N -0.260 120.120 120.400 -0.033 0.000 2.970 274 D HA 0.316 4.956 4.640 0.000 0.000 0.230 274 D C -1.992 174.346 176.300 0.064 0.000 1.276 274 D CA -0.424 53.583 54.000 0.011 0.000 0.910 274 D CB 1.270 42.057 40.800 -0.022 0.000 1.590 274 D HN 0.554 nan 8.370 nan 0.000 0.551 275 Y N 2.444 122.729 120.300 -0.025 0.000 2.323 275 Y HA 0.602 5.152 4.550 0.000 0.000 0.331 275 Y C -0.395 175.509 175.900 0.007 0.000 1.092 275 Y CA -0.316 57.779 58.100 -0.008 0.000 1.150 275 Y CB 1.405 39.861 38.460 -0.006 0.000 1.200 275 Y HN 0.458 nan 8.280 nan 0.000 0.472 276 S N 6.037 121.398 115.700 -0.565 0.000 2.775 276 S HA 0.400 4.870 4.470 0.000 0.000 0.277 276 S C -0.777 173.559 174.600 -0.440 0.000 1.156 276 S CA -1.035 56.957 58.200 -0.347 0.000 1.081 276 S CB 0.483 63.599 63.200 -0.140 0.000 1.054 276 S HN 0.602 nan 8.310 nan 0.000 0.482 277 K N 1.781 121.989 120.400 -0.319 0.000 2.436 277 K HA 0.151 4.471 4.320 0.000 0.000 0.275 277 K C 0.338 176.889 176.600 -0.081 0.000 0.999 277 K CA -0.035 56.147 56.287 -0.174 0.000 0.980 277 K CB 0.033 32.527 32.500 -0.009 0.000 0.919 277 K HN 0.830 nan 8.250 nan 0.000 0.484 278 N N 0.734 119.404 118.700 -0.050 0.000 2.708 278 N HA -0.219 4.521 4.740 0.000 0.000 0.249 278 N C 0.601 176.133 175.510 0.036 0.000 1.097 278 N CA 0.174 53.215 53.050 -0.016 0.000 0.710 278 N CB -0.566 37.902 38.487 -0.031 0.000 1.032 278 N HN 0.891 nan 8.380 nan 0.000 0.551 279 G N -1.128 107.692 108.800 0.034 0.000 2.744 279 G HA2 0.460 4.420 3.960 0.000 0.000 0.211 279 G HA3 0.460 4.420 3.960 0.000 0.000 0.211 279 G C 0.377 175.387 174.900 0.184 0.000 1.146 279 G CA 0.812 45.971 45.100 0.098 0.000 0.787 279 G HN 0.467 nan 8.290 nan 0.000 0.534 280 A N -0.812 122.116 122.820 0.180 0.000 2.346 280 A HA 0.885 5.205 4.320 0.000 0.000 0.313 280 A C -0.076 177.689 177.584 0.301 0.000 1.140 280 A CA -0.136 52.016 52.037 0.192 0.000 0.826 280 A CB 1.611 20.681 19.000 0.117 0.000 1.332 280 A HN 0.823 nan 8.150 nan 0.000 0.457 281 G N -0.507 108.443 108.800 0.251 0.000 2.682 281 G HA2 0.605 4.566 3.960 0.000 0.000 0.300 281 G HA3 0.605 4.566 3.960 0.000 0.000 0.300 281 G C -1.402 173.618 174.900 0.201 0.000 1.391 281 G CA -0.344 44.936 45.100 0.300 0.000 0.990 281 G HN 0.647 nan 8.290 nan 0.000 0.501 282 I N 0.769 121.460 120.570 0.202 0.000 2.656 282 I HA 0.580 4.750 4.170 0.000 0.000 0.292 282 I C -0.799 175.464 176.117 0.244 0.000 1.144 282 I CA -0.679 60.756 61.300 0.225 0.000 1.038 282 I CB 2.714 40.836 38.000 0.204 0.000 1.244 282 I HN 0.704 nan 8.210 nan 0.000 0.420 283 E N 5.521 125.877 120.200 0.261 0.000 2.378 283 E HA 0.432 4.782 4.350 0.000 0.000 0.283 283 E C -2.160 174.563 176.600 0.204 0.000 0.979 283 E CA -0.641 55.892 56.400 0.221 0.000 0.795 283 E CB 2.528 32.332 29.700 0.172 0.000 1.221 283 E HN 0.721 nan 8.360 nan 0.000 0.428 284 N N 1.639 120.424 118.700 0.142 0.000 3.204 284 N HA 0.517 5.257 4.740 0.000 0.000 0.285 284 N C -1.772 173.839 175.510 0.168 0.000 1.536 284 N CA -0.513 52.600 53.050 0.104 0.000 0.832 284 N CB 1.082 39.529 38.487 -0.068 0.000 1.645 284 N HN 0.570 nan 8.380 nan 0.000 0.586 285 Y N -0.799 119.505 120.300 0.007 0.000 2.521 285 Y HA 0.567 5.117 4.550 0.000 0.000 0.326 285 Y C -2.188 173.743 175.900 0.051 0.000 1.176 285 Y CA -0.588 57.536 58.100 0.040 0.000 1.079 285 Y CB 1.187 39.677 38.460 0.049 0.000 1.341 285 Y HN 0.873 nan 8.280 nan 0.000 0.456 286 N N 4.693 122.919 118.700 -0.791 0.000 2.329 286 N HA 0.582 5.322 4.740 0.000 0.000 0.282 286 N C -2.236 172.924 175.510 -0.583 0.000 1.198 286 N CA -0.735 51.965 53.050 -0.583 0.000 0.790 286 N CB 2.547 40.948 38.487 -0.143 0.000 1.579 286 N HN 0.591 nan 8.380 nan 0.000 0.475 287 F N 2.086 121.698 119.950 -0.564 0.000 2.529 287 F HA 0.663 5.190 4.527 0.000 0.000 0.320 287 F C -1.487 174.056 175.800 -0.428 0.000 1.118 287 F CA -0.899 56.819 58.000 -0.469 0.000 0.915 287 F CB 0.993 39.855 39.000 -0.230 0.000 1.161 287 F HN 0.276 nan 8.300 nan 0.000 0.445 288 I N 5.271 125.488 120.570 -0.588 0.000 2.447 288 I HA 0.304 4.475 4.170 0.000 0.000 0.287 288 I C -0.956 174.647 176.117 -0.857 0.000 1.023 288 I CA -0.565 60.294 61.300 -0.735 0.000 1.083 288 I CB 2.253 39.938 38.000 -0.524 0.000 1.245 288 I HN 0.507 nan 8.210 nan 0.000 0.434 289 T N 3.634 117.677 114.554 -0.851 0.000 2.779 289 T HA 0.579 4.929 4.350 0.000 0.000 0.280 289 T C -0.164 174.338 174.700 -0.329 0.000 0.987 289 T CA -0.511 61.252 62.100 -0.561 0.000 0.966 289 T CB 1.897 70.440 68.868 -0.542 0.000 0.933 289 T HN 0.523 nan 8.240 nan 0.000 0.442 290 T N 1.721 116.154 114.554 -0.200 0.000 2.868 290 T HA 0.757 5.108 4.350 0.000 0.000 0.306 290 T C -1.443 173.185 174.700 -0.119 0.000 1.224 290 T CA -0.605 61.407 62.100 -0.147 0.000 1.012 290 T CB 1.725 70.521 68.868 -0.120 0.000 1.221 290 T HN 0.819 nan 8.240 nan 0.000 0.499 291 A N 0.833 123.546 122.820 -0.177 0.000 2.398 291 A HA 0.953 5.273 4.320 0.000 0.000 0.301 291 A C -0.153 177.181 177.584 -0.417 0.000 1.041 291 A CA -0.267 51.596 52.037 -0.289 0.000 0.711 291 A CB 1.644 20.537 19.000 -0.178 0.000 1.240 291 A HN 1.143 nan 8.150 nan 0.000 0.420 292 G N 0.098 108.381 108.800 -0.862 0.000 2.749 292 G HA2 0.604 4.565 3.960 0.000 0.000 0.300 292 G HA3 0.604 4.565 3.960 0.000 0.000 0.300 292 G C -1.949 172.632 174.900 -0.533 0.000 1.352 292 G CA -0.484 44.227 45.100 -0.648 0.000 0.789 292 G HN 0.987 nan 8.290 nan 0.000 0.509 293 L N 0.496 121.655 121.223 -0.107 0.000 2.381 293 L HA 0.729 5.069 4.340 0.000 0.000 0.274 293 L C -1.010 175.978 176.870 0.196 0.000 0.988 293 L CA -0.708 54.159 54.840 0.045 0.000 0.824 293 L CB 1.583 43.652 42.059 0.017 0.000 1.263 293 L HN 0.665 nan 8.230 nan 0.000 0.410 294 K N 4.697 125.215 120.400 0.197 0.000 2.394 294 K HA 0.337 4.657 4.320 0.000 0.000 0.260 294 K C -1.982 174.655 176.600 0.061 0.000 0.967 294 K CA -0.503 55.870 56.287 0.142 0.000 0.855 294 K CB 1.384 33.926 32.500 0.070 0.000 1.101 294 K HN 0.533 nan 8.250 nan 0.000 0.433 295 Y N 2.805 123.057 120.300 -0.080 0.000 2.335 295 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 295 Y C -0.564 175.157 175.900 -0.298 0.000 0.977 295 Y CA -0.451 57.513 58.100 -0.227 0.000 1.114 295 Y CB 1.707 39.949 38.460 -0.362 0.000 1.182 295 Y HN 0.573 nan 8.280 nan 0.000 0.463 296 T N 5.575 119.699 114.554 -0.716 0.000 2.758 296 T HA 0.508 4.859 4.350 0.000 0.000 0.285 296 T C -0.496 173.851 174.700 -0.589 0.000 0.981 296 T CA -0.399 61.462 62.100 -0.398 0.000 0.965 296 T CB -0.161 68.614 68.868 -0.155 0.000 0.927 296 T HN 0.390 nan 8.240 nan 0.000 0.448 297 F N 0.000 119.929 119.950 -0.034 0.000 2.286 297 F HA 0.000 4.527 4.527 0.001 0.000 0.279 297 F CA 0.000 58.049 58.000 0.082 0.000 1.383 297 F CB 0.000 39.116 39.000 0.193 0.000 1.145 297 F HN 0.000 nan 8.300 nan 0.000 0.574