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 2hv8_1_C DATA FIRST_RESID 7 DATA SEQUENCE EYDYLFKVVL IGDSGVGKSN LLSRFTRNEF NLESKSTIGV EFATRSIQVD DATA SEQUENCE GKTIKAQIWD TAGLERYRAI TSAYYRGAVG ALLVYDIAKH LTYENVERWL DATA SEQUENCE KELRDHADSN IVIMLVGNKS DLRHLRAVPT DEARAFAEKN GLSFIETSAL DATA SEQUENCE DSTNVEAAFQ TILTEIYRI 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.636 176.600 0.060 0.000 1.382 7 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 7 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 8 Y N -2.492 117.777 120.300 -0.052 0.000 2.597 8 Y HA 0.823 5.365 4.550 -0.014 0.000 0.340 8 Y C 0.808 176.646 175.900 -0.103 0.000 1.097 8 Y CA -0.189 57.872 58.100 -0.065 0.000 1.037 8 Y CB 1.247 39.671 38.460 -0.059 0.000 1.305 8 Y HN 0.553 nan 8.280 nan 0.000 0.463 9 D N 0.468 120.900 120.400 0.053 0.000 2.201 9 D HA 0.179 4.811 4.640 -0.014 0.000 0.209 9 D C -0.681 175.427 176.300 -0.320 0.000 0.961 9 D CA 1.072 54.974 54.000 -0.163 0.000 0.861 9 D CB -0.038 40.735 40.800 -0.045 0.000 0.997 9 D HN 0.503 nan 8.370 nan 0.000 0.486 10 Y N -1.698 118.695 120.300 0.155 0.000 2.492 10 Y HA 0.563 5.104 4.550 -0.014 0.000 0.346 10 Y C -0.657 175.106 175.900 -0.229 0.000 0.997 10 Y CA -0.967 57.115 58.100 -0.031 0.000 1.025 10 Y CB 2.526 40.801 38.460 -0.307 0.000 1.263 10 Y HN 0.211 nan 8.280 nan 0.000 0.454 11 L N 4.250 125.446 121.223 -0.045 0.000 2.305 11 L HA 0.602 4.933 4.340 -0.014 0.000 0.284 11 L C -1.744 175.143 176.870 0.028 0.000 1.013 11 L CA -0.282 54.425 54.840 -0.221 0.000 0.819 11 L CB 0.453 42.378 42.059 -0.224 0.000 1.227 11 L HN 0.603 nan 8.230 nan 0.000 0.417 12 F N 4.828 124.816 119.950 0.063 0.000 2.402 12 F HA 0.368 4.887 4.527 -0.013 0.000 0.355 12 F C 0.238 176.080 175.800 0.070 0.000 1.123 12 F CA -1.034 57.013 58.000 0.079 0.000 1.021 12 F CB 1.552 40.609 39.000 0.095 0.000 1.160 12 F HN 0.408 nan 8.300 nan 0.000 0.451 13 K N 4.169 124.721 120.400 0.253 0.000 2.312 13 K HA 0.460 4.771 4.320 -0.014 0.000 0.287 13 K C -1.248 175.434 176.600 0.136 0.000 1.062 13 K CA -0.204 56.189 56.287 0.177 0.000 0.934 13 K CB 0.837 33.369 32.500 0.054 0.000 1.027 13 K HN 0.471 nan 8.250 nan 0.000 0.478 14 V N 5.532 125.560 119.914 0.190 0.000 2.540 14 V HA 0.309 4.420 4.120 -0.014 0.000 0.302 14 V C -0.418 175.746 176.094 0.118 0.000 1.035 14 V CA -0.980 61.398 62.300 0.131 0.000 0.873 14 V CB 1.666 33.596 31.823 0.179 0.000 0.992 14 V HN 0.647 nan 8.190 nan 0.000 0.428 15 V N 3.409 123.318 119.914 -0.009 0.000 2.547 15 V HA 0.702 4.813 4.120 -0.014 0.000 0.299 15 V C -0.519 175.593 176.094 0.029 0.000 1.040 15 V CA -0.803 61.442 62.300 -0.092 0.000 0.913 15 V CB 1.652 33.197 31.823 -0.462 0.000 0.992 15 V HN 0.655 nan 8.190 nan 0.000 0.449 16 L N 5.706 127.003 121.223 0.123 0.000 2.275 16 L HA 0.698 5.029 4.340 -0.014 0.000 0.288 16 L C -0.061 176.837 176.870 0.046 0.000 1.046 16 L CA -0.338 54.550 54.840 0.080 0.000 0.805 16 L CB 1.303 43.429 42.059 0.113 0.000 1.193 16 L HN 0.824 nan 8.230 nan 0.000 0.426 17 I N -0.149 120.350 120.570 -0.118 0.000 3.174 17 I HA 1.069 5.231 4.170 -0.014 0.000 0.313 17 I C -0.078 175.596 176.117 -0.738 0.000 1.155 17 I CA -0.769 60.286 61.300 -0.408 0.000 0.977 17 I CB 2.495 40.348 38.000 -0.245 0.000 1.248 17 I HN 0.609 nan 8.210 nan 0.000 0.453 18 G N 1.602 109.448 108.800 -1.590 0.000 2.335 18 G HA2 0.057 4.009 3.960 -0.014 0.000 0.592 18 G HA3 0.057 4.009 3.960 -0.014 0.000 0.592 18 G C -1.696 172.870 174.900 -0.557 0.000 1.442 18 G CA -0.968 43.377 45.100 -1.258 0.000 0.976 18 G HN 0.832 nan 8.290 nan 0.000 0.652 19 D N 0.456 120.884 120.400 0.047 0.000 2.478 19 D HA 0.362 4.994 4.640 -0.014 0.000 0.234 19 D C 1.240 177.619 176.300 0.131 0.000 1.154 19 D CA 0.796 54.973 54.000 0.295 0.000 0.874 19 D CB 0.559 41.527 40.800 0.279 0.000 1.198 19 D HN 0.511 nan 8.370 nan 0.000 0.455 20 S N 0.645 116.437 115.700 0.152 0.000 2.563 20 S HA 0.332 4.794 4.470 -0.014 0.000 0.294 20 S C 1.500 176.140 174.600 0.066 0.000 1.279 20 S CA 0.501 58.753 58.200 0.086 0.000 1.069 20 S CB 0.565 63.816 63.200 0.084 0.000 0.828 20 S HN 0.721 nan 8.310 nan 0.000 0.497 21 G N 0.984 109.809 108.800 0.041 0.000 2.195 21 G HA2 -0.323 3.629 3.960 -0.014 0.000 0.246 21 G HA3 -0.323 3.629 3.960 -0.014 0.000 0.246 21 G C 0.800 175.723 174.900 0.037 0.000 0.984 21 G CA 0.317 45.439 45.100 0.038 0.000 0.633 21 G HN 1.355 nan 8.290 nan 0.000 0.525 22 V N -1.920 118.011 119.914 0.029 0.000 2.809 22 V HA 0.491 4.602 4.120 -0.014 0.000 0.256 22 V C 1.947 178.044 176.094 0.006 0.000 1.080 22 V CA 1.951 64.261 62.300 0.016 0.000 1.102 22 V CB -0.259 31.565 31.823 0.003 0.000 0.705 22 V HN 2.296 nan 8.190 nan 0.000 0.475 23 G N -0.132 108.678 108.800 0.017 0.000 2.151 23 G HA2 -0.183 3.769 3.960 -0.014 0.000 0.140 23 G HA3 -0.183 3.769 3.960 -0.014 0.000 0.140 23 G C 0.514 175.439 174.900 0.042 0.000 1.020 23 G CA 0.219 45.347 45.100 0.046 0.000 0.688 23 G HN 0.462 nan 8.290 nan 0.000 0.500 24 K N 0.615 121.023 120.400 0.013 0.000 2.020 24 K HA -0.085 4.226 4.320 -0.014 0.000 0.212 24 K C 2.579 179.217 176.600 0.063 0.000 1.050 24 K CA 1.862 58.164 56.287 0.025 0.000 0.929 24 K CB -0.271 32.226 32.500 -0.005 0.000 0.714 24 K HN 0.292 nan 8.250 nan 0.000 0.443 25 S N 1.102 116.825 115.700 0.040 0.000 2.399 25 S HA -0.110 4.351 4.470 -0.014 0.000 0.231 25 S C 1.571 176.195 174.600 0.039 0.000 1.022 25 S CA 1.441 59.660 58.200 0.032 0.000 0.983 25 S CB -0.302 62.896 63.200 -0.003 0.000 0.803 25 S HN 0.337 nan 8.310 nan 0.000 0.480 26 N N 0.898 119.629 118.700 0.052 0.000 2.300 26 N HA 0.155 4.887 4.740 -0.014 0.000 0.179 26 N C 1.526 177.148 175.510 0.187 0.000 1.016 26 N CA 0.439 53.553 53.050 0.107 0.000 0.876 26 N CB -0.150 38.429 38.487 0.154 0.000 0.979 26 N HN 0.251 nan 8.380 nan 0.000 0.432 27 L N 0.095 121.422 121.223 0.174 0.000 2.046 27 L HA -0.131 4.201 4.340 -0.014 0.000 0.208 27 L C 2.115 179.144 176.870 0.266 0.000 1.077 27 L CA 0.612 55.590 54.840 0.230 0.000 0.747 27 L CB -0.335 41.844 42.059 0.201 0.000 0.896 27 L HN 0.255 nan 8.230 nan 0.000 0.432 28 L N -0.133 121.210 121.223 0.201 0.000 1.989 28 L HA -0.232 4.099 4.340 -0.014 0.000 0.211 28 L C 2.823 179.734 176.870 0.069 0.000 1.071 28 L CA 2.341 57.264 54.840 0.139 0.000 0.749 28 L CB -0.618 41.502 42.059 0.101 0.000 0.890 28 L HN 0.394 nan 8.230 nan 0.000 0.431 29 S N -0.956 114.779 115.700 0.058 0.000 2.383 29 S HA -0.231 4.230 4.470 -0.014 0.000 0.227 29 S C 2.193 176.819 174.600 0.044 0.000 1.026 29 S CA 0.926 59.139 58.200 0.022 0.000 0.981 29 S CB -0.601 62.603 63.200 0.006 0.000 0.818 29 S HN 0.466 nan 8.310 nan 0.000 0.472 30 R N 0.923 121.492 120.500 0.114 0.000 2.081 30 R HA 0.041 4.373 4.340 -0.014 0.000 0.235 30 R C 1.880 178.240 176.300 0.100 0.000 1.131 30 R CA 1.632 57.808 56.100 0.128 0.000 0.960 30 R CB -1.319 29.088 30.300 0.179 0.000 0.856 30 R HN 0.497 nan 8.270 nan 0.000 0.436 31 F N 0.504 120.399 119.950 -0.093 0.000 2.163 31 F HA -0.045 4.474 4.527 -0.014 0.000 0.297 31 F C 2.050 177.714 175.800 -0.226 0.000 1.094 31 F CA 2.045 59.902 58.000 -0.238 0.000 1.290 31 F CB -0.611 37.984 39.000 -0.675 0.000 1.017 31 F HN 0.236 nan 8.300 nan 0.000 0.483 32 T N -2.839 111.554 114.554 -0.269 0.000 3.057 32 T HA 0.152 4.493 4.350 -0.014 0.000 0.254 32 T C 1.825 176.390 174.700 -0.225 0.000 1.094 32 T CA 0.422 62.326 62.100 -0.327 0.000 1.088 32 T CB -0.074 68.672 68.868 -0.202 0.000 0.934 32 T HN 0.290 nan 8.240 nan 0.000 0.497 33 R N 0.280 120.691 120.500 -0.148 0.000 2.517 33 R HA 0.341 4.672 4.340 -0.014 0.000 0.265 33 R C 0.288 176.544 176.300 -0.074 0.000 0.921 33 R CA 0.028 56.066 56.100 -0.104 0.000 1.054 33 R CB 0.150 30.406 30.300 -0.074 0.000 1.340 33 R HN 0.427 nan 8.270 nan 0.000 0.551 34 N N 0.979 119.642 118.700 -0.063 0.000 2.725 34 N HA -0.222 4.510 4.740 -0.014 0.000 0.251 34 N C -1.220 174.300 175.510 0.016 0.000 1.031 34 N CA 0.703 53.742 53.050 -0.020 0.000 0.720 34 N CB -0.331 38.134 38.487 -0.036 0.000 0.930 34 N HN 0.473 nan 8.380 nan 0.000 0.543 35 E N 0.472 120.696 120.200 0.039 0.000 2.293 35 E HA 0.638 4.980 4.350 -0.014 0.000 0.270 35 E C -1.698 174.989 176.600 0.145 0.000 0.879 35 E CA -0.532 55.907 56.400 0.065 0.000 0.756 35 E CB 1.407 31.114 29.700 0.012 0.000 1.208 35 E HN 0.342 nan 8.360 nan 0.000 0.428 36 F N 1.071 121.016 119.950 -0.008 0.000 2.540 36 F HA 0.657 5.176 4.527 -0.014 0.000 0.317 36 F C 0.117 175.914 175.800 -0.005 0.000 1.104 36 F CA -0.326 57.673 58.000 -0.002 0.000 0.913 36 F CB 1.727 40.729 39.000 0.003 0.000 1.170 36 F HN 0.699 nan 8.300 nan 0.000 0.450 37 N N 5.218 123.473 118.700 -0.742 0.000 2.443 37 N HA 0.491 5.222 4.740 -0.014 0.000 0.269 37 N C 0.146 175.223 175.510 -0.721 0.000 0.985 37 N CA -0.547 52.189 53.050 -0.524 0.000 0.921 37 N CB 1.453 39.759 38.487 -0.301 0.000 1.195 37 N HN 0.681 nan 8.380 nan 0.000 0.492 38 L N 1.172 122.168 121.223 -0.379 0.000 2.131 38 L HA 0.057 4.389 4.340 -0.014 0.000 0.210 38 L C 2.723 179.506 176.870 -0.145 0.000 1.092 38 L CA 2.468 57.198 54.840 -0.183 0.000 0.759 38 L CB -0.184 41.877 42.059 0.002 0.000 0.903 38 L HN 0.874 nan 8.230 nan 0.000 0.435 39 E N -0.695 119.424 120.200 -0.136 0.000 2.394 39 E HA 0.274 4.616 4.350 -0.014 0.000 0.191 39 E C 0.847 177.388 176.600 -0.099 0.000 1.044 39 E CA 0.467 56.813 56.400 -0.089 0.000 0.939 39 E CB -0.888 28.775 29.700 -0.061 0.000 1.089 39 E HN 0.463 nan 8.360 nan 0.000 0.456 40 S N 0.181 115.795 115.700 -0.144 0.000 2.549 40 S HA 0.416 4.878 4.470 -0.014 0.000 0.279 40 S C 0.105 174.660 174.600 -0.075 0.000 1.321 40 S CA -0.408 57.719 58.200 -0.122 0.000 1.054 40 S CB 1.008 64.109 63.200 -0.164 0.000 0.899 40 S HN 0.373 nan 8.310 nan 0.000 0.497 41 K N 1.395 121.763 120.400 -0.055 0.000 2.258 41 K HA 0.485 4.797 4.320 -0.014 0.000 0.236 41 K C 0.023 176.608 176.600 -0.026 0.000 1.008 41 K CA -0.836 55.431 56.287 -0.033 0.000 0.869 41 K CB 1.364 33.848 32.500 -0.027 0.000 1.171 41 K HN 0.854 nan 8.250 nan 0.000 0.447 42 S N 0.277 115.969 115.700 -0.013 0.000 2.558 42 S HA -0.015 4.446 4.470 -0.014 0.000 0.293 42 S C 0.021 174.615 174.600 -0.011 0.000 1.292 42 S CA -0.448 57.748 58.200 -0.006 0.000 1.063 42 S CB -0.003 63.198 63.200 0.003 0.000 0.831 42 S HN 0.436 nan 8.310 nan 0.000 0.499 43 T N 4.170 118.718 114.554 -0.010 0.000 2.799 43 T HA 0.207 4.549 4.350 -0.014 0.000 0.296 43 T C 1.451 176.145 174.700 -0.010 0.000 0.947 43 T CA -0.282 61.812 62.100 -0.011 0.000 1.141 43 T CB 0.088 68.952 68.868 -0.006 0.000 0.891 43 T HN 0.605 nan 8.240 nan 0.000 0.533 44 I N 1.885 122.450 120.570 -0.008 0.000 2.277 44 I HA 0.121 4.282 4.170 -0.014 0.000 0.243 44 I C 1.938 178.053 176.117 -0.003 0.000 1.094 44 I CA 0.805 62.102 61.300 -0.006 0.000 1.393 44 I CB -0.220 37.777 38.000 -0.005 0.000 1.078 44 I HN 0.722 nan 8.210 nan 0.000 0.417 45 G N -0.108 108.695 108.800 0.006 0.000 3.194 45 G HA2 0.560 4.511 3.960 -0.014 0.000 0.160 45 G HA3 0.560 4.511 3.960 -0.014 0.000 0.160 45 G C -0.874 174.050 174.900 0.040 0.000 1.267 45 G CA -0.097 45.016 45.100 0.021 0.000 0.962 45 G HN -0.094 nan 8.290 nan 0.000 0.612 46 V N 1.076 121.050 119.914 0.099 0.000 2.638 46 V HA 0.545 4.656 4.120 -0.014 0.000 0.306 46 V C -0.776 175.444 176.094 0.210 0.000 1.052 46 V CA -0.622 61.800 62.300 0.204 0.000 0.885 46 V CB 1.420 33.436 31.823 0.321 0.000 0.999 46 V HN 0.923 nan 8.190 nan 0.000 0.424 47 E N 4.291 124.607 120.200 0.192 0.000 2.429 47 E HA 0.801 5.143 4.350 -0.014 0.000 0.276 47 E C -1.530 175.026 176.600 -0.074 0.000 0.953 47 E CA -0.840 55.562 56.400 0.003 0.000 0.787 47 E CB 3.123 32.779 29.700 -0.074 0.000 1.307 47 E HN 0.505 nan 8.360 nan 0.000 0.458 48 F N -0.942 118.708 119.950 -0.500 0.000 2.626 48 F HA 0.919 5.438 4.527 -0.013 0.000 0.311 48 F C -1.584 173.978 175.800 -0.396 0.000 1.088 48 F CA -0.940 56.666 58.000 -0.657 0.000 0.949 48 F CB 1.750 39.804 39.000 -1.576 0.000 1.322 48 F HN 0.740 nan 8.300 nan 0.000 0.461 49 A N 0.977 123.698 122.820 -0.166 0.000 2.556 49 A HA 0.839 5.150 4.320 -0.014 0.000 0.294 49 A C -0.847 176.727 177.584 -0.017 0.000 1.091 49 A CA -0.306 51.626 52.037 -0.176 0.000 0.704 49 A CB 1.450 20.354 19.000 -0.161 0.000 1.300 49 A HN 1.329 nan 8.150 nan 0.000 0.406 50 T N -0.905 113.618 114.554 -0.051 0.000 2.908 50 T HA 0.840 5.181 4.350 -0.014 0.000 0.290 50 T C -0.475 174.160 174.700 -0.109 0.000 1.034 50 T CA -0.763 61.322 62.100 -0.025 0.000 1.010 50 T CB 1.730 70.596 68.868 -0.004 0.000 1.068 50 T HN 0.966 nan 8.240 nan 0.000 0.481 51 R N 0.863 121.301 120.500 -0.103 0.000 2.566 51 R HA 0.535 4.867 4.340 -0.014 0.000 0.271 51 R C -1.496 174.748 176.300 -0.093 0.000 1.071 51 R CA -0.476 55.503 56.100 -0.202 0.000 0.915 51 R CB 2.075 32.045 30.300 -0.549 0.000 1.228 51 R HN 0.758 nan 8.270 nan 0.000 0.449 52 S N 4.603 120.247 115.700 -0.093 0.000 2.462 52 S HA 0.534 4.995 4.470 -0.014 0.000 0.294 52 S C -0.175 174.412 174.600 -0.021 0.000 1.144 52 S CA -0.688 57.489 58.200 -0.038 0.000 1.088 52 S CB 0.661 63.847 63.200 -0.022 0.000 1.009 52 S HN 0.480 nan 8.310 nan 0.000 0.484 53 I N -0.525 120.060 120.570 0.025 0.000 2.892 53 I HA 0.853 5.015 4.170 -0.014 0.000 0.306 53 I C -0.223 175.904 176.117 0.016 0.000 1.078 53 I CA -1.318 60.007 61.300 0.042 0.000 1.032 53 I CB 1.371 39.446 38.000 0.126 0.000 1.229 53 I HN 0.472 nan 8.210 nan 0.000 0.435 54 Q N 3.021 122.824 119.800 0.006 0.000 2.274 54 Q HA 0.698 5.030 4.340 -0.014 0.000 0.256 54 Q C -1.128 174.845 176.000 -0.045 0.000 0.927 54 Q CA -0.577 55.212 55.803 -0.024 0.000 0.939 54 Q CB 1.488 30.216 28.738 -0.015 0.000 1.201 54 Q HN 0.611 nan 8.270 nan 0.000 0.426 55 V N 2.974 122.810 119.914 -0.129 0.000 2.482 55 V HA 0.313 4.425 4.120 -0.014 0.000 0.295 55 V C -0.693 175.216 176.094 -0.307 0.000 1.026 55 V CA -0.468 61.715 62.300 -0.195 0.000 0.856 55 V CB 1.687 33.368 31.823 -0.237 0.000 1.001 55 V HN 1.090 nan 8.190 nan 0.000 0.424 56 D N 4.278 124.598 120.400 -0.134 0.000 2.708 56 D HA -0.196 4.435 4.640 -0.014 0.000 0.236 56 D C 1.335 177.613 176.300 -0.037 0.000 1.146 56 D CA 1.750 55.720 54.000 -0.050 0.000 0.662 56 D CB -1.085 39.745 40.800 0.051 0.000 1.059 56 D HN 1.462 nan 8.370 nan 0.000 0.428 57 G N -2.037 106.739 108.800 -0.040 0.000 2.179 57 G HA2 -0.170 3.781 3.960 -0.014 0.000 0.260 57 G HA3 -0.170 3.781 3.960 -0.014 0.000 0.260 57 G C 0.428 175.322 174.900 -0.011 0.000 0.977 57 G CA 1.304 46.399 45.100 -0.009 0.000 0.641 57 G HN 1.049 nan 8.290 nan 0.000 0.533 58 K N 0.253 120.613 120.400 -0.068 0.000 2.207 58 K HA 0.834 5.146 4.320 -0.014 0.000 0.255 58 K C 0.131 176.704 176.600 -0.044 0.000 0.941 58 K CA 0.252 56.523 56.287 -0.026 0.000 0.825 58 K CB 1.067 33.580 32.500 0.021 0.000 1.119 58 K HN 0.570 nan 8.250 nan 0.000 0.430 59 T N 2.432 116.995 114.554 0.016 0.000 2.737 59 T HA 0.417 4.759 4.350 -0.014 0.000 0.296 59 T C 0.018 174.745 174.700 0.045 0.000 0.922 59 T CA 0.041 62.157 62.100 0.025 0.000 1.079 59 T CB -0.528 68.368 68.868 0.048 0.000 0.892 59 T HN 0.461 nan 8.240 nan 0.000 0.514 60 I N 3.550 124.114 120.570 -0.010 0.000 2.355 60 I HA 0.326 4.488 4.170 -0.014 0.000 0.288 60 I C 0.417 176.486 176.117 -0.080 0.000 0.999 60 I CA -0.754 60.497 61.300 -0.082 0.000 1.163 60 I CB 1.484 39.420 38.000 -0.107 0.000 1.316 60 I HN 0.350 nan 8.210 nan 0.000 0.454 61 K N 6.024 126.309 120.400 -0.191 0.000 2.284 61 K HA 0.539 4.850 4.320 -0.014 0.000 0.287 61 K C -0.289 176.228 176.600 -0.138 0.000 1.081 61 K CA -0.397 55.747 56.287 -0.238 0.000 0.910 61 K CB 0.891 33.030 32.500 -0.603 0.000 1.088 61 K HN 0.727 nan 8.250 nan 0.000 0.478 62 A N 4.550 127.379 122.820 0.015 0.000 2.309 62 A HA 0.118 4.430 4.320 -0.014 0.000 0.290 62 A C -0.433 177.213 177.584 0.103 0.000 1.206 62 A CA -0.336 51.784 52.037 0.139 0.000 0.850 62 A CB 0.460 19.619 19.000 0.266 0.000 1.118 62 A HN 0.817 nan 8.150 nan 0.000 0.523 63 Q N 3.310 123.185 119.800 0.125 0.000 2.466 63 Q HA 0.377 4.709 4.340 -0.014 0.000 0.242 63 Q C -1.114 174.997 176.000 0.186 0.000 1.046 63 Q CA -0.468 55.396 55.803 0.102 0.000 0.841 63 Q CB 0.398 29.160 28.738 0.041 0.000 1.193 63 Q HN 0.675 nan 8.270 nan 0.000 0.508 64 I N 3.600 124.265 120.570 0.158 0.000 2.304 64 I HA 0.251 4.413 4.170 -0.014 0.000 0.291 64 I C -0.359 175.850 176.117 0.153 0.000 1.018 64 I CA -0.395 61.038 61.300 0.221 0.000 1.260 64 I CB -0.122 38.024 38.000 0.244 0.000 1.390 64 I HN 0.543 nan 8.210 nan 0.000 0.475 65 W N 4.886 126.238 121.300 0.087 0.000 2.448 65 W HA 0.467 5.120 4.660 -0.011 0.000 0.339 65 W C 0.109 176.747 176.519 0.197 0.000 1.124 65 W CA 0.068 57.477 57.345 0.107 0.000 1.262 65 W CB 0.858 30.219 29.460 -0.164 0.000 1.251 65 W HN 0.387 nan 8.180 nan 0.000 0.597 66 D N 0.360 121.079 120.400 0.531 0.000 2.859 66 D HA 0.540 5.171 4.640 -0.014 0.000 0.223 66 D C -1.239 175.233 176.300 0.287 0.000 1.218 66 D CA -0.225 53.992 54.000 0.363 0.000 0.850 66 D CB 2.090 42.997 40.800 0.179 0.000 1.656 66 D HN 0.201 nan 8.370 nan 0.000 0.484 67 T N 0.717 115.309 114.554 0.064 0.000 2.802 67 T HA 0.690 5.032 4.350 -0.014 0.000 0.311 67 T C -1.181 173.458 174.700 -0.103 0.000 1.405 67 T CA -0.172 61.863 62.100 -0.109 0.000 1.016 67 T CB 0.904 69.524 68.868 -0.413 0.000 1.352 67 T HN 0.558 nan 8.240 nan 0.000 0.498 68 A N 0.670 123.445 122.820 -0.074 0.000 2.531 68 A HA 0.501 4.812 4.320 -0.014 0.000 0.236 68 A C 1.195 178.779 177.584 0.000 0.000 1.062 68 A CA 0.416 52.437 52.037 -0.027 0.000 0.760 68 A CB -0.300 18.694 19.000 -0.009 0.000 0.995 68 A HN 1.148 nan 8.150 nan 0.000 0.501 69 G N 2.356 111.190 108.800 0.058 0.000 3.401 69 G HA2 0.438 4.390 3.960 -0.014 0.000 0.251 69 G HA3 0.438 4.390 3.960 -0.014 0.000 0.251 69 G C 0.063 175.191 174.900 0.381 0.000 0.960 69 G CA -0.388 44.837 45.100 0.208 0.000 1.900 69 G HN 0.605 nan 8.290 nan 0.000 0.645 70 L N -0.185 121.182 121.223 0.240 0.000 2.371 70 L HA 0.253 4.585 4.340 -0.014 0.000 0.272 70 L C 1.242 178.165 176.870 0.088 0.000 1.124 70 L CA -0.420 54.503 54.840 0.138 0.000 0.816 70 L CB 1.315 43.405 42.059 0.053 0.000 1.129 70 L HN 0.334 nan 8.230 nan 0.000 0.448 71 E N 1.634 121.835 120.200 0.002 0.000 2.230 71 E HA -0.064 4.277 4.350 -0.014 0.000 0.192 71 E C 0.452 177.016 176.600 -0.061 0.000 0.987 71 E CA 0.092 56.424 56.400 -0.113 0.000 0.841 71 E CB 0.171 29.806 29.700 -0.110 0.000 0.783 71 E HN 0.526 nan 8.360 nan 0.000 0.481 72 R N 0.872 121.367 120.500 -0.009 0.000 2.784 72 R HA -0.024 4.308 4.340 -0.014 0.000 0.266 72 R C -0.081 176.246 176.300 0.045 0.000 1.044 72 R CA -0.457 55.660 56.100 0.030 0.000 1.151 72 R CB 0.089 30.411 30.300 0.038 0.000 1.037 72 R HN -0.054 nan 8.270 nan 0.000 0.478 73 Y N 1.537 121.833 120.300 -0.007 0.000 2.712 73 Y HA 0.040 4.581 4.550 -0.015 0.000 0.333 73 Y C -0.469 175.430 175.900 -0.002 0.000 1.225 73 Y CA 0.513 58.613 58.100 0.001 0.000 1.499 73 Y CB 0.650 39.115 38.460 0.008 0.000 1.288 73 Y HN 0.559 nan 8.280 nan 0.000 0.575 74 R N 4.029 123.946 120.500 -0.972 0.000 2.725 74 R HA 0.568 4.899 4.340 -0.014 0.000 0.277 74 R C 0.438 176.167 176.300 -0.952 0.000 0.987 74 R CA -0.333 55.321 56.100 -0.744 0.000 0.901 74 R CB 1.696 31.793 30.300 -0.339 0.000 1.207 74 R HN 0.768 nan 8.270 nan 0.000 0.463 75 A N 2.062 124.590 122.820 -0.486 0.000 2.076 75 A HA -0.153 4.158 4.320 -0.014 0.000 0.220 75 A C 1.676 179.174 177.584 -0.144 0.000 1.160 75 A CA 1.628 53.542 52.037 -0.205 0.000 0.653 75 A CB -0.640 18.341 19.000 -0.031 0.000 0.801 75 A HN 0.680 nan 8.150 nan 0.000 0.455 76 I N -3.706 116.767 120.570 -0.162 0.000 3.578 76 I HA 0.069 4.230 4.170 -0.014 0.000 0.295 76 I C 1.711 177.786 176.117 -0.070 0.000 1.280 76 I CA 1.287 62.538 61.300 -0.081 0.000 1.347 76 I CB -1.085 36.878 38.000 -0.061 0.000 1.051 76 I HN -0.053 nan 8.210 nan 0.000 0.460 77 T N 0.680 115.142 114.554 -0.154 0.000 2.674 77 T HA -0.148 4.194 4.350 -0.014 0.000 0.265 77 T C 2.053 176.766 174.700 0.022 0.000 1.039 77 T CA 2.142 64.178 62.100 -0.106 0.000 1.150 77 T CB -0.386 68.306 68.868 -0.293 0.000 0.864 77 T HN 0.464 nan 8.240 nan 0.000 0.427 78 S N 1.410 117.097 115.700 -0.021 0.000 2.359 78 S HA -0.086 4.376 4.470 -0.014 0.000 0.224 78 S C 2.553 177.204 174.600 0.084 0.000 1.035 78 S CA 1.117 59.366 58.200 0.083 0.000 1.018 78 S CB -0.614 62.644 63.200 0.097 0.000 0.876 78 S HN 0.592 nan 8.310 nan 0.000 0.448 79 A N 0.106 122.942 122.820 0.028 0.000 1.969 79 A HA -0.081 4.230 4.320 -0.014 0.000 0.218 79 A C 1.914 179.421 177.584 -0.128 0.000 1.169 79 A CA 1.313 53.326 52.037 -0.040 0.000 0.635 79 A CB -0.815 18.163 19.000 -0.037 0.000 0.810 79 A HN 0.569 nan 8.150 nan 0.000 0.445 80 Y N -0.787 119.388 120.300 -0.208 0.000 2.145 80 Y HA -0.256 4.285 4.550 -0.015 0.000 0.286 80 Y C 1.998 177.661 175.900 -0.395 0.000 1.145 80 Y CA 2.051 59.940 58.100 -0.351 0.000 1.148 80 Y CB -0.441 37.830 38.460 -0.315 0.000 0.981 80 Y HN 0.404 nan 8.280 nan 0.000 0.507 81 Y N -0.107 120.131 120.300 -0.104 0.000 2.519 81 Y HA 0.062 4.606 4.550 -0.010 0.000 0.287 81 Y C 1.295 177.102 175.900 -0.156 0.000 1.128 81 Y CA 0.500 58.527 58.100 -0.122 0.000 1.282 81 Y CB -0.239 38.261 38.460 0.068 0.000 1.027 81 Y HN -0.169 nan 8.280 nan 0.000 0.551 82 R N 0.667 121.152 120.500 -0.024 0.000 2.480 82 R HA 0.134 4.465 4.340 -0.014 0.000 0.303 82 R C 1.129 177.353 176.300 -0.127 0.000 0.985 82 R CA 1.138 57.206 56.100 -0.052 0.000 1.051 82 R CB -0.257 30.008 30.300 -0.059 0.000 0.935 82 R HN 0.571 nan 8.270 nan 0.000 0.410 83 G N 2.197 110.958 108.800 -0.065 0.000 2.179 83 G HA2 -0.339 3.613 3.960 -0.014 0.000 0.260 83 G HA3 -0.339 3.613 3.960 -0.014 0.000 0.260 83 G C 0.117 174.980 174.900 -0.063 0.000 0.977 83 G CA 0.121 45.184 45.100 -0.061 0.000 0.641 83 G HN 0.924 nan 8.290 nan 0.000 0.533 84 A N 0.113 122.882 122.820 -0.086 0.000 2.488 84 A HA 0.644 4.956 4.320 -0.014 0.000 0.249 84 A C 1.596 179.163 177.584 -0.028 0.000 1.083 84 A CA 0.758 52.752 52.037 -0.072 0.000 0.768 84 A CB 0.755 19.696 19.000 -0.098 0.000 1.017 84 A HN 1.590 nan 8.150 nan 0.000 0.496 85 V N 0.906 120.800 119.914 -0.034 0.000 3.565 85 V HA 0.525 4.637 4.120 -0.014 0.000 0.260 85 V C 0.813 176.852 176.094 -0.093 0.000 1.231 85 V CA 0.632 62.883 62.300 -0.083 0.000 1.100 85 V CB -0.582 31.142 31.823 -0.164 0.000 0.807 85 V HN 1.111 nan 8.190 nan 0.000 0.454 86 G N -0.465 108.306 108.800 -0.048 0.000 2.620 86 G HA2 0.776 4.727 3.960 -0.014 0.000 0.301 86 G HA3 0.776 4.727 3.960 -0.014 0.000 0.301 86 G C -1.253 173.645 174.900 -0.002 0.000 1.347 86 G CA -0.259 44.820 45.100 -0.035 0.000 0.971 86 G HN 0.833 nan 8.290 nan 0.000 0.488 87 A N 1.547 124.369 122.820 0.003 0.000 2.359 87 A HA 0.718 5.029 4.320 -0.014 0.000 0.303 87 A C -0.651 176.920 177.584 -0.021 0.000 1.066 87 A CA -0.530 51.520 52.037 0.022 0.000 0.730 87 A CB 1.116 20.176 19.000 0.100 0.000 1.211 87 A HN 0.657 nan 8.150 nan 0.000 0.439 88 L N 3.158 124.342 121.223 -0.064 0.000 2.261 88 L HA 0.346 4.677 4.340 -0.014 0.000 0.289 88 L C -0.396 176.429 176.870 -0.075 0.000 1.059 88 L CA -0.231 54.536 54.840 -0.120 0.000 0.816 88 L CB 1.047 42.959 42.059 -0.245 0.000 1.191 88 L HN 0.679 nan 8.230 nan 0.000 0.431 89 L N 5.535 126.740 121.223 -0.030 0.000 2.270 89 L HA 0.414 4.746 4.340 -0.014 0.000 0.286 89 L C -0.545 176.325 176.870 -0.001 0.000 1.059 89 L CA -0.486 54.342 54.840 -0.021 0.000 0.839 89 L CB 1.118 43.230 42.059 0.088 0.000 1.221 89 L HN 0.301 nan 8.230 nan 0.000 0.431 90 V N 5.303 125.158 119.914 -0.098 0.000 2.472 90 V HA 0.408 4.519 4.120 -0.014 0.000 0.290 90 V C -0.398 175.713 176.094 0.029 0.000 1.037 90 V CA -0.502 61.756 62.300 -0.070 0.000 0.908 90 V CB 1.138 32.886 31.823 -0.125 0.000 0.985 90 V HN 0.678 nan 8.190 nan 0.000 0.454 91 Y N 0.785 121.078 120.300 -0.011 0.000 2.662 91 Y HA 0.806 5.348 4.550 -0.014 0.000 0.335 91 Y C -0.740 175.178 175.900 0.031 0.000 1.066 91 Y CA -1.555 56.564 58.100 0.031 0.000 1.116 91 Y CB 1.509 40.032 38.460 0.106 0.000 1.308 91 Y HN 0.483 nan 8.280 nan 0.000 0.502 92 D N 1.548 122.023 120.400 0.124 0.000 2.349 92 D HA 0.174 4.805 4.640 -0.014 0.000 0.232 92 D C 0.710 177.075 176.300 0.108 0.000 1.071 92 D CA -0.584 53.430 54.000 0.023 0.000 0.832 92 D CB 1.279 42.120 40.800 0.069 0.000 1.086 92 D HN 0.720 nan 8.370 nan 0.000 0.504 93 I N 2.223 122.774 120.570 -0.032 0.000 2.530 93 I HA -0.040 4.122 4.170 -0.014 0.000 0.257 93 I C 1.566 177.725 176.117 0.070 0.000 1.179 93 I CA 1.291 62.630 61.300 0.064 0.000 1.440 93 I CB -0.247 37.742 38.000 -0.018 0.000 1.087 93 I HN 0.277 nan 8.210 nan 0.000 0.440 94 A N 0.274 123.116 122.820 0.036 0.000 2.275 94 A HA 0.552 4.864 4.320 -0.014 0.000 0.212 94 A C 1.415 179.036 177.584 0.062 0.000 1.201 94 A CA 0.597 52.645 52.037 0.018 0.000 0.843 94 A CB -0.568 18.412 19.000 -0.033 0.000 0.873 94 A HN 0.447 nan 8.150 nan 0.000 0.492 95 K N -0.346 120.119 120.400 0.109 0.000 2.572 95 K HA 0.467 4.779 4.320 -0.014 0.000 0.244 95 K C 0.018 176.726 176.600 0.180 0.000 0.965 95 K CA -0.205 56.160 56.287 0.130 0.000 0.943 95 K CB -0.251 32.315 32.500 0.110 0.000 1.154 95 K HN 0.508 nan 8.250 nan 0.000 0.447 96 H N 1.517 120.643 119.070 0.093 0.000 2.421 96 H HA -0.068 4.480 4.556 -0.014 0.000 0.298 96 H C 1.781 177.183 175.328 0.124 0.000 1.087 96 H CA 2.221 58.333 56.048 0.106 0.000 1.330 96 H CB 0.379 30.179 29.762 0.063 0.000 1.388 96 H HN 0.613 nan 8.280 nan 0.000 0.526 97 L N 0.542 121.860 121.223 0.159 0.000 2.042 97 L HA -0.181 4.151 4.340 -0.014 0.000 0.210 97 L C 2.531 179.439 176.870 0.065 0.000 1.076 97 L CA 2.429 57.328 54.840 0.097 0.000 0.749 97 L CB -1.228 40.891 42.059 0.100 0.000 0.893 97 L HN 0.580 nan 8.230 nan 0.000 0.432 98 T N -3.642 110.979 114.554 0.112 0.000 2.833 98 T HA -0.276 4.065 4.350 -0.014 0.000 0.269 98 T C 1.892 176.665 174.700 0.122 0.000 1.054 98 T CA 1.542 63.738 62.100 0.161 0.000 1.135 98 T CB -0.941 68.051 68.868 0.207 0.000 0.869 98 T HN 0.494 nan 8.240 nan 0.000 0.466 99 Y N 1.924 122.128 120.300 -0.159 0.000 2.286 99 Y HA 0.164 4.706 4.550 -0.013 0.000 0.293 99 Y C 2.305 177.924 175.900 -0.468 0.000 1.124 99 Y CA 1.096 58.894 58.100 -0.504 0.000 1.178 99 Y CB -0.229 37.765 38.460 -0.777 0.000 1.010 99 Y HN 0.279 nan 8.280 nan 0.000 0.536 100 E N -0.103 119.861 120.200 -0.394 0.000 2.160 100 E HA -0.214 4.127 4.350 -0.014 0.000 0.195 100 E C 1.384 177.836 176.600 -0.248 0.000 0.991 100 E CA 1.189 57.395 56.400 -0.323 0.000 0.810 100 E CB -0.137 29.503 29.700 -0.100 0.000 0.742 100 E HN 0.455 nan 8.360 nan 0.000 0.466 101 N N 0.096 118.718 118.700 -0.129 0.000 2.467 101 N HA -0.036 4.695 4.740 -0.014 0.000 0.184 101 N C 1.508 177.054 175.510 0.059 0.000 1.106 101 N CA 0.170 53.205 53.050 -0.026 0.000 0.892 101 N CB 0.316 38.856 38.487 0.089 0.000 0.969 101 N HN -0.007 nan 8.380 nan 0.000 0.454 102 V N 1.982 121.861 119.914 -0.058 0.000 2.380 102 V HA -0.295 3.817 4.120 -0.014 0.000 0.251 102 V C 2.746 178.890 176.094 0.083 0.000 1.063 102 V CA 2.554 64.864 62.300 0.017 0.000 1.055 102 V CB -0.997 30.608 31.823 -0.363 0.000 0.657 102 V HN 0.504 nan 8.190 nan 0.000 0.455 103 E N 0.002 120.187 120.200 -0.024 0.000 2.085 103 E HA -0.313 4.028 4.350 -0.014 0.000 0.194 103 E C 2.288 178.901 176.600 0.023 0.000 0.994 103 E CA 1.815 58.253 56.400 0.063 0.000 0.801 103 E CB -0.637 29.078 29.700 0.025 0.000 0.743 103 E HN 0.631 nan 8.360 nan 0.000 0.453 104 R N -1.555 118.911 120.500 -0.057 0.000 2.092 104 R HA -0.089 4.242 4.340 -0.014 0.000 0.231 104 R C 2.264 178.465 176.300 -0.164 0.000 1.119 104 R CA 1.595 57.595 56.100 -0.167 0.000 0.970 104 R CB -0.340 29.774 30.300 -0.311 0.000 0.864 104 R HN 0.660 nan 8.270 nan 0.000 0.440 105 W N 0.668 121.992 121.300 0.041 0.000 2.402 105 W HA -0.076 4.576 4.660 -0.014 0.000 0.286 105 W C 1.931 178.495 176.519 0.076 0.000 1.221 105 W CA 0.392 57.787 57.345 0.083 0.000 1.257 105 W CB -0.163 29.358 29.460 0.101 0.000 1.120 105 W HN 0.077 nan 8.180 nan 0.000 0.551 106 L N 0.337 121.714 121.223 0.257 0.000 2.083 106 L HA -0.219 4.113 4.340 -0.014 0.000 0.209 106 L C 2.270 179.178 176.870 0.063 0.000 1.083 106 L CA 1.413 56.345 54.840 0.154 0.000 0.752 106 L CB -0.714 41.426 42.059 0.134 0.000 0.899 106 L HN -0.028 nan 8.230 nan 0.000 0.433 107 K N -0.449 119.965 120.400 0.023 0.000 2.057 107 K HA -0.150 4.162 4.320 -0.014 0.000 0.206 107 K C 2.086 178.639 176.600 -0.077 0.000 1.050 107 K CA 0.944 57.206 56.287 -0.042 0.000 0.935 107 K CB -0.031 32.432 32.500 -0.062 0.000 0.715 107 K HN 0.188 nan 8.250 nan 0.000 0.439 108 E N 1.062 121.245 120.200 -0.027 0.000 2.085 108 E HA -0.188 4.154 4.350 -0.014 0.000 0.194 108 E C 2.101 178.593 176.600 -0.180 0.000 0.994 108 E CA 1.126 57.520 56.400 -0.011 0.000 0.801 108 E CB -0.227 29.582 29.700 0.181 0.000 0.743 108 E HN 0.300 nan 8.360 nan 0.000 0.453 109 L N 0.405 121.582 121.223 -0.077 0.000 2.046 109 L HA -0.162 4.170 4.340 -0.014 0.000 0.208 109 L C 2.738 179.523 176.870 -0.142 0.000 1.077 109 L CA 1.066 55.838 54.840 -0.112 0.000 0.747 109 L CB -0.326 41.771 42.059 0.064 0.000 0.896 109 L HN 0.041 nan 8.230 nan 0.000 0.432 110 R N 0.056 120.489 120.500 -0.112 0.000 2.096 110 R HA -0.193 4.138 4.340 -0.014 0.000 0.240 110 R C 1.845 178.023 176.300 -0.204 0.000 1.139 110 R CA 1.923 57.948 56.100 -0.124 0.000 0.952 110 R CB -0.486 29.753 30.300 -0.101 0.000 0.854 110 R HN 0.412 nan 8.270 nan 0.000 0.436 111 D N -1.161 119.037 120.400 -0.336 0.000 2.183 111 D HA -0.076 4.556 4.640 -0.014 0.000 0.203 111 D C 1.482 177.389 176.300 -0.655 0.000 0.969 111 D CA 1.208 54.871 54.000 -0.562 0.000 0.842 111 D CB 0.035 40.327 40.800 -0.847 0.000 0.957 111 D HN 0.427 nan 8.370 nan 0.000 0.484 112 H N -1.351 117.572 119.070 -0.245 0.000 3.241 112 H HA 0.531 5.081 4.556 -0.010 0.000 0.260 112 H C 0.330 175.571 175.328 -0.146 0.000 1.084 112 H CA 0.050 55.961 56.048 -0.228 0.000 1.203 112 H CB 0.903 30.439 29.762 -0.377 0.000 1.524 112 H HN -0.016 nan 8.280 nan 0.000 0.521 113 A N 1.089 123.858 122.820 -0.086 0.000 2.330 113 A HA 0.316 4.627 4.320 -0.014 0.000 0.329 113 A C -0.691 176.891 177.584 -0.003 0.000 1.135 113 A CA -0.600 51.450 52.037 0.020 0.000 0.817 113 A CB 1.222 20.266 19.000 0.074 0.000 1.269 113 A HN 0.150 nan 8.150 nan 0.000 0.469 114 D N 0.434 120.841 120.400 0.012 0.000 2.525 114 D HA 0.107 4.739 4.640 -0.014 0.000 0.235 114 D C 1.586 177.877 176.300 -0.015 0.000 1.137 114 D CA 1.067 55.064 54.000 -0.005 0.000 0.868 114 D CB 0.763 41.560 40.800 -0.006 0.000 1.180 114 D HN 0.524 nan 8.370 nan 0.000 0.465 115 S N 1.933 117.620 115.700 -0.023 0.000 2.440 115 S HA -0.231 4.230 4.470 -0.014 0.000 0.238 115 S C 1.585 176.170 174.600 -0.025 0.000 1.010 115 S CA 1.273 59.457 58.200 -0.027 0.000 0.972 115 S CB -0.774 62.409 63.200 -0.029 0.000 0.774 115 S HN 0.610 nan 8.310 nan 0.000 0.501 116 N N 0.474 119.158 118.700 -0.026 0.000 2.251 116 N HA 0.460 5.191 4.740 -0.014 0.000 0.217 116 N C 0.190 175.677 175.510 -0.038 0.000 1.124 116 N CA -0.122 52.908 53.050 -0.033 0.000 0.843 116 N CB -0.345 38.119 38.487 -0.038 0.000 1.024 116 N HN 0.670 nan 8.380 nan 0.000 0.501 117 I N 1.350 121.906 120.570 -0.025 0.000 2.683 117 I HA 0.070 4.231 4.170 -0.014 0.000 0.286 117 I C 0.048 176.151 176.117 -0.024 0.000 1.175 117 I CA -0.106 61.181 61.300 -0.022 0.000 1.429 117 I CB 0.993 39.002 38.000 0.014 0.000 1.371 117 I HN 0.061 nan 8.210 nan 0.000 0.569 118 V N 9.025 128.911 119.914 -0.046 0.000 2.470 118 V HA 0.162 4.274 4.120 -0.014 0.000 0.276 118 V C 0.301 176.384 176.094 -0.018 0.000 1.040 118 V CA 0.096 62.370 62.300 -0.043 0.000 1.008 118 V CB 0.683 32.460 31.823 -0.076 0.000 0.990 118 V HN 0.446 nan 8.190 nan 0.000 0.477 119 I N 5.973 126.545 120.570 0.002 0.000 2.406 119 I HA 0.504 4.665 4.170 -0.014 0.000 0.290 119 I C -0.157 175.977 176.117 0.028 0.000 0.999 119 I CA -0.270 61.046 61.300 0.026 0.000 1.124 119 I CB 1.689 39.725 38.000 0.059 0.000 1.289 119 I HN 0.561 nan 8.210 nan 0.000 0.441 120 M N 7.053 126.659 119.600 0.010 0.000 2.167 120 M HA 0.445 4.917 4.480 -0.014 0.000 0.333 120 M C -1.491 174.844 176.300 0.058 0.000 1.030 120 M CA -0.989 54.319 55.300 0.013 0.000 0.963 120 M CB 1.572 34.125 32.600 -0.078 0.000 1.589 120 M HN 0.488 nan 8.290 nan 0.000 0.431 121 L N 6.658 127.985 121.223 0.173 0.000 2.361 121 L HA 0.402 4.733 4.340 -0.014 0.000 0.278 121 L C -1.315 175.671 176.870 0.194 0.000 1.113 121 L CA 0.222 55.239 54.840 0.295 0.000 0.849 121 L CB 0.958 43.326 42.059 0.515 0.000 1.155 121 L HN 0.544 nan 8.230 nan 0.000 0.452 122 V N 5.141 125.109 119.914 0.092 0.000 2.378 122 V HA 0.509 4.621 4.120 -0.014 0.000 0.288 122 V C 0.650 176.545 176.094 -0.333 0.000 1.016 122 V CA -0.498 61.708 62.300 -0.157 0.000 0.840 122 V CB 1.289 32.987 31.823 -0.210 0.000 0.994 122 V HN 0.892 nan 8.190 nan 0.000 0.431 123 G N 3.996 112.489 108.800 -0.511 0.000 2.457 123 G HA2 0.216 4.168 3.960 -0.014 0.000 0.316 123 G HA3 0.216 4.168 3.960 -0.014 0.000 0.316 123 G C -0.147 174.425 174.900 -0.545 0.000 1.030 123 G CA -0.292 44.223 45.100 -0.975 0.000 1.073 123 G HN 0.656 nan 8.290 nan 0.000 0.430 124 N N 1.755 120.166 118.700 -0.482 0.000 2.476 124 N HA 0.214 4.945 4.740 -0.014 0.000 0.275 124 N C 0.082 175.484 175.510 -0.181 0.000 1.190 124 N CA -0.502 52.396 53.050 -0.253 0.000 0.977 124 N CB 0.456 38.842 38.487 -0.170 0.000 1.200 124 N HN 0.461 nan 8.380 nan 0.000 0.515 125 K N -0.274 120.057 120.400 -0.115 0.000 3.218 125 K HA -0.132 4.179 4.320 -0.014 0.000 0.276 125 K C 0.866 177.414 176.600 -0.086 0.000 1.173 125 K CA 0.645 56.883 56.287 -0.081 0.000 0.812 125 K CB -2.120 30.352 32.500 -0.048 0.000 1.275 125 K HN 0.703 nan 8.250 nan 0.000 0.504 126 S N 0.367 116.009 115.700 -0.097 0.000 2.469 126 S HA -0.177 4.284 4.470 -0.014 0.000 0.238 126 S C 1.498 176.065 174.600 -0.053 0.000 0.998 126 S CA 1.315 59.470 58.200 -0.075 0.000 0.957 126 S CB -0.194 62.958 63.200 -0.081 0.000 0.764 126 S HN 0.515 nan 8.310 nan 0.000 0.514 127 D N 1.847 122.211 120.400 -0.059 0.000 2.264 127 D HA -0.110 4.522 4.640 -0.014 0.000 0.208 127 D C 1.089 177.388 176.300 -0.002 0.000 0.966 127 D CA 0.508 54.486 54.000 -0.036 0.000 0.864 127 D CB -0.411 40.351 40.800 -0.063 0.000 0.933 127 D HN 0.464 nan 8.370 nan 0.000 0.499 128 L N 2.015 123.215 121.223 -0.039 0.000 2.821 128 L HA 0.200 4.532 4.340 -0.014 0.000 0.239 128 L C 2.187 178.964 176.870 -0.156 0.000 1.391 128 L CA -0.395 54.378 54.840 -0.111 0.000 1.231 128 L CB -0.290 41.677 42.059 -0.153 0.000 1.598 128 L HN 0.000 nan 8.230 nan 0.000 0.428 129 R N -0.187 120.309 120.500 -0.007 0.000 2.105 129 R HA -0.209 4.123 4.340 -0.014 0.000 0.239 129 R C 1.922 178.234 176.300 0.019 0.000 1.135 129 R CA 1.748 57.858 56.100 0.018 0.000 0.967 129 R CB -0.700 29.636 30.300 0.059 0.000 0.861 129 R HN 0.607 nan 8.270 nan 0.000 0.442 130 H N 0.597 119.670 119.070 0.004 0.000 2.546 130 H HA 0.083 4.630 4.556 -0.014 0.000 0.277 130 H C 1.368 176.703 175.328 0.012 0.000 1.004 130 H CA 0.647 56.700 56.048 0.007 0.000 1.231 130 H CB 0.009 29.774 29.762 0.006 0.000 1.382 130 H HN 0.303 nan 8.280 nan 0.000 0.580 131 L N 0.653 121.622 121.223 -0.424 0.000 2.808 131 L HA 0.213 4.545 4.340 -0.014 0.000 0.246 131 L C 0.984 177.782 176.870 -0.120 0.000 1.153 131 L CA -0.387 54.292 54.840 -0.268 0.000 0.956 131 L CB 0.362 42.203 42.059 -0.364 0.000 1.270 131 L HN -0.022 nan 8.230 nan 0.000 0.528 132 R N 1.366 121.815 120.500 -0.086 0.000 2.494 132 R HA -0.007 4.325 4.340 -0.014 0.000 0.291 132 R C 0.788 177.088 176.300 -0.000 0.000 0.953 132 R CA 0.799 56.882 56.100 -0.028 0.000 1.098 132 R CB 0.706 30.999 30.300 -0.012 0.000 0.911 132 R HN 0.245 nan 8.270 nan 0.000 0.407 133 A N 4.508 127.348 122.820 0.034 0.000 2.358 133 A HA 0.209 4.520 4.320 -0.014 0.000 0.223 133 A C -0.377 177.277 177.584 0.116 0.000 1.218 133 A CA -0.128 51.950 52.037 0.067 0.000 0.942 133 A CB 0.835 19.899 19.000 0.108 0.000 1.005 133 A HN 0.400 nan 8.150 nan 0.000 0.514 134 V N 2.237 122.192 119.914 0.068 0.000 2.349 134 V HA 0.324 4.436 4.120 -0.014 0.000 0.284 134 V C -2.851 173.209 176.094 -0.055 0.000 1.014 134 V CA -1.917 60.355 62.300 -0.045 0.000 0.826 134 V CB 1.129 32.835 31.823 -0.194 0.000 1.009 134 V HN 0.149 nan 8.190 nan 0.000 0.431 135 P HA 0.134 nan 4.420 nan 0.000 0.265 135 P C 1.170 178.444 177.300 -0.042 0.000 1.193 135 P CA 0.261 63.339 63.100 -0.037 0.000 0.765 135 P CB 0.664 32.342 31.700 -0.037 0.000 0.823 136 T N 1.258 115.830 114.554 0.029 0.000 2.720 136 T HA -0.191 4.151 4.350 -0.014 0.000 0.268 136 T C 1.240 175.925 174.700 -0.026 0.000 1.037 136 T CA 2.078 64.236 62.100 0.097 0.000 1.144 136 T CB -0.720 68.245 68.868 0.162 0.000 0.864 136 T HN 0.614 nan 8.240 nan 0.000 0.444 137 D N 1.313 121.698 120.400 -0.025 0.000 2.144 137 D HA -0.133 4.499 4.640 -0.014 0.000 0.200 137 D C 1.907 178.155 176.300 -0.086 0.000 0.978 137 D CA 1.148 55.119 54.000 -0.049 0.000 0.833 137 D CB -0.608 40.184 40.800 -0.014 0.000 0.961 137 D HN 0.538 nan 8.370 nan 0.000 0.470 138 E N 0.550 120.700 120.200 -0.083 0.000 2.051 138 E HA -0.162 4.179 4.350 -0.014 0.000 0.192 138 E C 2.074 178.625 176.600 -0.082 0.000 0.991 138 E CA 1.184 57.548 56.400 -0.060 0.000 0.799 138 E CB -0.196 29.469 29.700 -0.059 0.000 0.748 138 E HN 0.305 nan 8.360 nan 0.000 0.449 139 A N 1.371 124.042 122.820 -0.248 0.000 1.898 139 A HA -0.164 4.148 4.320 -0.014 0.000 0.216 139 A C 2.217 179.442 177.584 -0.598 0.000 1.181 139 A CA 1.439 53.286 52.037 -0.317 0.000 0.620 139 A CB -0.534 18.268 19.000 -0.330 0.000 0.819 139 A HN 0.216 nan 8.150 nan 0.000 0.442 140 R N -0.393 119.581 120.500 -0.877 0.000 2.096 140 R HA -0.104 4.227 4.340 -0.014 0.000 0.235 140 R C 2.265 178.422 176.300 -0.238 0.000 1.127 140 R CA 1.359 57.016 56.100 -0.738 0.000 0.968 140 R CB -0.356 29.722 30.300 -0.371 0.000 0.861 140 R HN 0.452 nan 8.270 nan 0.000 0.440 141 A N 0.216 122.960 122.820 -0.128 0.000 1.930 141 A HA -0.181 4.130 4.320 -0.014 0.000 0.217 141 A C 1.947 179.538 177.584 0.013 0.000 1.175 141 A CA 1.131 53.148 52.037 -0.033 0.000 0.627 141 A CB -0.702 18.294 19.000 -0.006 0.000 0.815 141 A HN 0.519 nan 8.150 nan 0.000 0.443 142 F N 0.903 120.803 119.950 -0.082 0.000 2.134 142 F HA -0.058 4.461 4.527 -0.013 0.000 0.299 142 F C 2.516 178.290 175.800 -0.043 0.000 1.097 142 F CA 1.297 59.271 58.000 -0.044 0.000 1.264 142 F CB -0.294 38.707 39.000 0.002 0.000 1.001 142 F HN 0.254 nan 8.300 nan 0.000 0.479 143 A N 0.441 123.347 122.820 0.142 0.000 1.877 143 A HA -0.171 4.141 4.320 -0.014 0.000 0.216 143 A C 2.143 179.720 177.584 -0.011 0.000 1.186 143 A CA 2.394 54.492 52.037 0.103 0.000 0.620 143 A CB -1.671 17.439 19.000 0.183 0.000 0.822 143 A HN 0.489 nan 8.150 nan 0.000 0.443 144 E N -0.629 119.556 120.200 -0.024 0.000 2.058 144 E HA -0.236 4.105 4.350 -0.014 0.000 0.194 144 E C 2.238 178.791 176.600 -0.079 0.000 0.997 144 E CA 2.942 59.322 56.400 -0.034 0.000 0.801 144 E CB -1.331 28.354 29.700 -0.025 0.000 0.746 144 E HN 0.889 nan 8.360 nan 0.000 0.450 145 K N 0.971 121.290 120.400 -0.134 0.000 2.148 145 K HA -0.018 4.294 4.320 -0.014 0.000 0.204 145 K C 1.827 178.293 176.600 -0.224 0.000 1.050 145 K CA 1.322 57.504 56.287 -0.176 0.000 0.942 145 K CB -0.528 31.846 32.500 -0.210 0.000 0.724 145 K HN 0.534 nan 8.250 nan 0.000 0.446 146 N N -0.449 118.071 118.700 -0.299 0.000 2.268 146 N HA 0.122 4.853 4.740 -0.014 0.000 0.204 146 N C 0.512 175.947 175.510 -0.125 0.000 1.124 146 N CA 0.577 53.467 53.050 -0.267 0.000 0.838 146 N CB 0.822 39.054 38.487 -0.426 0.000 0.994 146 N HN 0.550 nan 8.380 nan 0.000 0.489 147 G N 1.529 110.277 108.800 -0.087 0.000 2.246 147 G HA2 -0.259 3.692 3.960 -0.014 0.000 0.273 147 G HA3 -0.259 3.692 3.960 -0.014 0.000 0.273 147 G C -0.213 174.683 174.900 -0.007 0.000 1.055 147 G CA 0.203 45.279 45.100 -0.040 0.000 0.851 147 G HN 0.253 nan 8.290 nan 0.000 0.500 148 L N 0.421 121.655 121.223 0.018 0.000 2.334 148 L HA 0.711 5.043 4.340 -0.014 0.000 0.276 148 L C 1.060 177.990 176.870 0.099 0.000 1.014 148 L CA -0.711 54.170 54.840 0.067 0.000 0.815 148 L CB 1.903 44.033 42.059 0.120 0.000 1.268 148 L HN 0.307 nan 8.230 nan 0.000 0.428 149 S N 0.788 116.544 115.700 0.093 0.000 2.600 149 S HA 0.572 5.034 4.470 -0.014 0.000 0.265 149 S C -0.742 173.987 174.600 0.216 0.000 1.325 149 S CA -0.393 57.876 58.200 0.115 0.000 1.002 149 S CB 1.169 64.399 63.200 0.050 0.000 0.921 149 S HN 0.442 nan 8.310 nan 0.000 0.554 150 F N 0.516 120.488 119.950 0.037 0.000 2.569 150 F HA 0.802 5.320 4.527 -0.015 0.000 0.312 150 F C -1.046 174.770 175.800 0.026 0.000 1.109 150 F CA -1.200 56.835 58.000 0.058 0.000 0.919 150 F CB 1.345 40.403 39.000 0.095 0.000 1.211 150 F HN 0.766 nan 8.300 nan 0.000 0.446 151 I N 3.851 123.849 120.570 -0.954 0.000 2.918 151 I HA 0.326 4.488 4.170 -0.014 0.000 0.301 151 I C -1.623 173.930 176.117 -0.940 0.000 1.312 151 I CA -0.417 60.400 61.300 -0.805 0.000 1.007 151 I CB 2.339 40.117 38.000 -0.370 0.000 1.281 151 I HN 0.629 nan 8.210 nan 0.000 0.440 152 E N 3.811 123.643 120.200 -0.615 0.000 2.179 152 E HA 0.491 4.833 4.350 -0.014 0.000 0.275 152 E C -1.098 175.351 176.600 -0.251 0.000 0.945 152 E CA -0.577 55.591 56.400 -0.387 0.000 0.792 152 E CB 2.068 31.639 29.700 -0.216 0.000 1.125 152 E HN 0.611 nan 8.360 nan 0.000 0.397 153 T N -1.020 113.400 114.554 -0.223 0.000 2.916 153 T HA 0.525 4.867 4.350 -0.014 0.000 0.292 153 T C -0.402 174.222 174.700 -0.126 0.000 1.064 153 T CA -0.930 61.078 62.100 -0.154 0.000 1.011 153 T CB 1.804 70.587 68.868 -0.141 0.000 1.152 153 T HN 0.213 nan 8.240 nan 0.000 0.510 154 S N -0.100 115.541 115.700 -0.099 0.000 2.774 154 S HA 0.582 5.044 4.470 -0.014 0.000 0.297 154 S C 1.172 175.704 174.600 -0.113 0.000 1.143 154 S CA -0.221 57.912 58.200 -0.112 0.000 1.090 154 S CB 0.494 63.620 63.200 -0.125 0.000 1.019 154 S HN 1.092 nan 8.310 nan 0.000 0.482 155 A N 4.910 127.683 122.820 -0.079 0.000 1.972 155 A HA 0.020 4.331 4.320 -0.014 0.000 0.219 155 A C 1.895 179.265 177.584 -0.356 0.000 1.169 155 A CA 1.384 53.407 52.037 -0.023 0.000 0.635 155 A CB -0.648 18.470 19.000 0.197 0.000 0.810 155 A HN 0.894 nan 8.150 nan 0.000 0.446 156 L N 0.190 120.961 121.223 -0.754 0.000 1.994 156 L HA -0.185 4.147 4.340 -0.014 0.000 0.208 156 L C 1.640 178.123 176.870 -0.645 0.000 1.071 156 L CA 2.437 56.453 54.840 -1.374 0.000 0.745 156 L CB -0.227 41.301 42.059 -0.885 0.000 0.892 156 L HN 0.599 nan 8.230 nan 0.000 0.431 157 D N -2.908 117.288 120.400 -0.339 0.000 2.440 157 D HA 0.100 4.731 4.640 -0.014 0.000 0.216 157 D C 0.858 177.091 176.300 -0.112 0.000 1.150 157 D CA 0.603 54.492 54.000 -0.184 0.000 0.832 157 D CB 0.749 41.471 40.800 -0.130 0.000 0.992 157 D HN 0.262 nan 8.370 nan 0.000 0.502 158 S N -1.743 113.894 115.700 -0.105 0.000 2.427 158 S HA -0.189 4.273 4.470 -0.014 0.000 0.253 158 S C 0.493 175.081 174.600 -0.019 0.000 1.246 158 S CA 1.068 59.248 58.200 -0.033 0.000 1.421 158 S CB -2.126 61.067 63.200 -0.012 0.000 1.769 158 S HN 0.533 nan 8.310 nan 0.000 0.620 159 T N 3.566 118.093 114.554 -0.045 0.000 2.822 159 T HA 0.182 4.523 4.350 -0.014 0.000 0.288 159 T C 0.886 175.564 174.700 -0.038 0.000 0.991 159 T CA 0.820 62.896 62.100 -0.039 0.000 1.176 159 T CB -0.050 68.787 68.868 -0.052 0.000 0.951 159 T HN 0.493 nan 8.240 nan 0.000 0.526 160 N N 1.009 119.696 118.700 -0.023 0.000 2.900 160 N HA -0.185 4.547 4.740 -0.014 0.000 0.240 160 N C 1.138 176.640 175.510 -0.013 0.000 0.953 160 N CA 0.950 53.980 53.050 -0.032 0.000 0.950 160 N CB -1.637 36.801 38.487 -0.080 0.000 1.102 160 N HN 0.460 nan 8.380 nan 0.000 0.593 161 V N 0.743 120.681 119.914 0.040 0.000 2.270 161 V HA -0.199 3.913 4.120 -0.014 0.000 0.245 161 V C 2.159 178.383 176.094 0.217 0.000 1.043 161 V CA 2.155 64.530 62.300 0.125 0.000 1.014 161 V CB -0.282 31.646 31.823 0.176 0.000 0.645 161 V HN 0.367 nan 8.190 nan 0.000 0.447 162 E N 0.258 120.596 120.200 0.231 0.000 2.118 162 E HA -0.217 4.125 4.350 -0.014 0.000 0.195 162 E C 2.310 179.008 176.600 0.162 0.000 0.992 162 E CA 1.322 57.896 56.400 0.291 0.000 0.804 162 E CB -0.312 29.532 29.700 0.240 0.000 0.741 162 E HN 0.600 nan 8.360 nan 0.000 0.458 163 A N 1.535 124.402 122.820 0.079 0.000 1.902 163 A HA -0.111 4.201 4.320 -0.014 0.000 0.217 163 A C 2.401 179.966 177.584 -0.031 0.000 1.181 163 A CA 1.641 53.692 52.037 0.024 0.000 0.623 163 A CB -0.579 18.419 19.000 -0.003 0.000 0.818 163 A HN 0.295 nan 8.150 nan 0.000 0.443 164 A N -0.983 121.785 122.820 -0.087 0.000 1.883 164 A HA -0.044 4.268 4.320 -0.014 0.000 0.217 164 A C 2.001 179.402 177.584 -0.305 0.000 1.186 164 A CA 1.629 53.529 52.037 -0.229 0.000 0.624 164 A CB -0.793 18.006 19.000 -0.335 0.000 0.822 164 A HN 0.481 nan 8.150 nan 0.000 0.444 165 F N -0.665 119.091 119.950 -0.324 0.000 2.163 165 F HA -0.126 4.393 4.527 -0.014 0.000 0.297 165 F C 2.645 178.322 175.800 -0.206 0.000 1.094 165 F CA 1.663 59.396 58.000 -0.444 0.000 1.290 165 F CB -0.404 37.853 39.000 -1.239 0.000 1.017 165 F HN 0.262 nan 8.300 nan 0.000 0.483 166 Q N 0.414 120.258 119.800 0.073 0.000 2.061 166 Q HA -0.171 4.160 4.340 -0.014 0.000 0.204 166 Q C 2.014 178.046 176.000 0.054 0.000 0.984 166 Q CA 2.669 58.531 55.803 0.097 0.000 0.846 166 Q CB -0.708 28.090 28.738 0.101 0.000 0.902 166 Q HN 0.306 nan 8.270 nan 0.000 0.421 167 T N 0.675 115.233 114.554 0.008 0.000 2.708 167 T HA -0.107 4.234 4.350 -0.014 0.000 0.266 167 T C 1.749 176.443 174.700 -0.009 0.000 1.037 167 T CA 1.288 63.386 62.100 -0.004 0.000 1.146 167 T CB -0.372 68.477 68.868 -0.031 0.000 0.865 167 T HN 0.378 nan 8.240 nan 0.000 0.435 168 I N 0.542 121.083 120.570 -0.048 0.000 2.226 168 I HA -0.115 4.047 4.170 -0.014 0.000 0.245 168 I C 1.969 178.088 176.117 0.004 0.000 1.100 168 I CA 1.293 62.563 61.300 -0.050 0.000 1.374 168 I CB -0.041 37.888 38.000 -0.118 0.000 1.057 168 I HN 0.205 nan 8.210 nan 0.000 0.413 169 L N -0.143 121.124 121.223 0.074 0.000 2.141 169 L HA -0.177 4.154 4.340 -0.014 0.000 0.209 169 L C 2.429 179.422 176.870 0.205 0.000 1.094 169 L CA 1.377 56.331 54.840 0.190 0.000 0.763 169 L CB -0.807 41.420 42.059 0.279 0.000 0.908 169 L HN 0.214 nan 8.230 nan 0.000 0.437 170 T N -1.051 113.584 114.554 0.136 0.000 2.777 170 T HA -0.222 4.120 4.350 -0.014 0.000 0.266 170 T C 1.795 176.570 174.700 0.125 0.000 1.040 170 T CA 1.327 63.510 62.100 0.138 0.000 1.141 170 T CB -0.082 68.838 68.868 0.087 0.000 0.868 170 T HN 0.354 nan 8.240 nan 0.000 0.444 171 E N 0.473 120.705 120.200 0.053 0.000 2.077 171 E HA -0.099 4.242 4.350 -0.014 0.000 0.193 171 E C 2.118 178.693 176.600 -0.043 0.000 0.989 171 E CA 0.875 57.280 56.400 0.008 0.000 0.800 171 E CB -0.186 29.505 29.700 -0.015 0.000 0.746 171 E HN 0.494 nan 8.360 nan 0.000 0.452 172 I N 0.155 120.663 120.570 -0.104 0.000 2.286 172 I HA -0.269 3.893 4.170 -0.014 0.000 0.248 172 I C 2.313 178.253 176.117 -0.294 0.000 1.115 172 I CA 1.046 62.152 61.300 -0.324 0.000 1.392 172 I CB -0.324 37.284 38.000 -0.654 0.000 1.065 172 I HN 0.212 nan 8.210 nan 0.000 0.418 173 Y N 1.656 121.885 120.300 -0.119 0.000 2.293 173 Y HA -0.129 4.413 4.550 -0.013 0.000 0.291 173 Y C 2.419 178.298 175.900 -0.034 0.000 1.137 173 Y CA 1.480 59.609 58.100 0.049 0.000 1.202 173 Y CB -0.052 38.518 38.460 0.183 0.000 0.990 173 Y HN -0.027 nan 8.280 nan 0.000 0.537 174 R N 0.166 120.673 120.500 0.010 0.000 2.280 174 R HA 0.176 4.507 4.340 -0.014 0.000 0.195 174 R C 0.677 176.924 176.300 -0.088 0.000 0.935 174 R CA 0.442 56.519 56.100 -0.038 0.000 1.033 174 R CB -0.105 30.231 30.300 0.060 0.000 0.964 174 R HN 0.368 nan 8.270 nan 0.000 0.489 175 I N 0.000 120.505 120.570 -0.108 0.000 2.984 175 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 175 I CA 0.000 61.241 61.300 -0.099 0.000 1.566 175 I CB 0.000 37.940 38.000 -0.099 0.000 1.214 175 I HN 0.000 nan 8.210 nan 0.000 0.494