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_B 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 0.000 176.577 176.600 -0.038 0.000 1.382 7 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 7 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 8 Y N -0.987 119.269 120.300 -0.073 0.000 2.597 8 Y HA 0.760 5.309 4.550 -0.001 0.000 0.340 8 Y C 0.245 176.053 175.900 -0.153 0.000 1.097 8 Y CA -1.239 56.804 58.100 -0.095 0.000 1.037 8 Y CB 1.555 39.965 38.460 -0.083 0.000 1.305 8 Y HN 0.377 nan 8.280 nan 0.000 0.463 9 D N 0.404 120.802 120.400 -0.003 0.000 2.162 9 D HA 0.012 4.651 4.640 -0.001 0.000 0.205 9 D C -0.591 175.387 176.300 -0.536 0.000 0.964 9 D CA 1.720 55.546 54.000 -0.291 0.000 0.847 9 D CB 0.232 40.897 40.800 -0.224 0.000 0.988 9 D HN 0.506 nan 8.370 nan 0.000 0.480 10 Y N -0.605 119.753 120.300 0.096 0.000 2.534 10 Y HA 0.430 4.980 4.550 -0.001 0.000 0.345 10 Y C -0.736 174.986 175.900 -0.296 0.000 1.031 10 Y CA -1.184 56.875 58.100 -0.068 0.000 1.022 10 Y CB 2.065 40.329 38.460 -0.327 0.000 1.292 10 Y HN -0.277 nan 8.280 nan 0.000 0.459 11 L N 3.529 124.690 121.223 -0.102 0.000 2.319 11 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 11 L C -1.925 174.965 176.870 0.033 0.000 1.005 11 L CA -0.256 54.421 54.840 -0.273 0.000 0.828 11 L CB 0.246 42.142 42.059 -0.271 0.000 1.227 11 L HN 0.544 nan 8.230 nan 0.000 0.415 12 F N 4.636 124.605 119.950 0.032 0.000 2.402 12 F HA 0.403 4.929 4.527 -0.001 0.000 0.355 12 F C 0.323 176.157 175.800 0.058 0.000 1.123 12 F CA -1.062 56.974 58.000 0.059 0.000 1.021 12 F CB 1.526 40.575 39.000 0.082 0.000 1.160 12 F HN 0.411 nan 8.300 nan 0.000 0.451 13 K N 4.277 124.816 120.400 0.231 0.000 2.312 13 K HA 0.484 4.803 4.320 -0.001 0.000 0.287 13 K C -1.327 175.342 176.600 0.116 0.000 1.062 13 K CA -0.243 56.136 56.287 0.152 0.000 0.934 13 K CB 0.934 33.435 32.500 0.002 0.000 1.027 13 K HN 0.478 nan 8.250 nan 0.000 0.478 14 V N 5.623 125.649 119.914 0.188 0.000 2.487 14 V HA 0.284 4.403 4.120 -0.001 0.000 0.298 14 V C -0.332 175.845 176.094 0.138 0.000 1.028 14 V CA -1.004 61.379 62.300 0.138 0.000 0.860 14 V CB 1.548 33.484 31.823 0.189 0.000 0.991 14 V HN 0.648 nan 8.190 nan 0.000 0.427 15 V N 3.575 123.501 119.914 0.021 0.000 2.612 15 V HA 0.708 4.827 4.120 -0.001 0.000 0.301 15 V C -0.473 175.675 176.094 0.090 0.000 1.046 15 V CA -0.784 61.495 62.300 -0.035 0.000 0.946 15 V CB 1.628 33.230 31.823 -0.368 0.000 1.003 15 V HN 0.655 nan 8.190 nan 0.000 0.459 16 L N 5.615 126.947 121.223 0.181 0.000 2.275 16 L HA 0.711 5.050 4.340 -0.001 0.000 0.288 16 L C -0.074 176.847 176.870 0.084 0.000 1.046 16 L CA -0.315 54.596 54.840 0.117 0.000 0.805 16 L CB 1.298 43.438 42.059 0.135 0.000 1.193 16 L HN 0.838 nan 8.230 nan 0.000 0.426 17 I N -0.160 120.357 120.570 -0.088 0.000 3.174 17 I HA 1.079 5.248 4.170 -0.001 0.000 0.313 17 I C -0.049 175.628 176.117 -0.733 0.000 1.155 17 I CA -0.723 60.345 61.300 -0.386 0.000 0.977 17 I CB 2.490 40.364 38.000 -0.210 0.000 1.248 17 I HN 0.608 nan 8.210 nan 0.000 0.453 18 G N 1.576 109.412 108.800 -1.607 0.000 2.334 18 G HA2 0.077 4.037 3.960 -0.001 0.000 0.566 18 G HA3 0.077 4.037 3.960 -0.001 0.000 0.566 18 G C -1.759 172.795 174.900 -0.577 0.000 1.413 18 G CA -0.965 43.370 45.100 -1.276 0.000 0.993 18 G HN 0.823 nan 8.290 nan 0.000 0.642 19 D N 0.412 120.844 120.400 0.052 0.000 2.443 19 D HA 0.391 5.031 4.640 -0.001 0.000 0.234 19 D C 1.214 177.599 176.300 0.141 0.000 1.172 19 D CA 0.674 54.863 54.000 0.315 0.000 0.878 19 D CB 0.617 41.594 40.800 0.295 0.000 1.204 19 D HN 0.492 nan 8.370 nan 0.000 0.453 20 S N 0.363 116.158 115.700 0.160 0.000 2.558 20 S HA 0.359 4.828 4.470 -0.001 0.000 0.293 20 S C 1.485 176.127 174.600 0.070 0.000 1.292 20 S CA 0.413 58.667 58.200 0.090 0.000 1.063 20 S CB 0.724 63.975 63.200 0.085 0.000 0.831 20 S HN 0.718 nan 8.310 nan 0.000 0.499 21 G N 0.758 109.585 108.800 0.044 0.000 2.175 21 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.244 21 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.244 21 G C 0.780 175.705 174.900 0.041 0.000 0.982 21 G CA 0.311 45.435 45.100 0.040 0.000 0.641 21 G HN 1.355 nan 8.290 nan 0.000 0.527 22 V N -1.942 117.993 119.914 0.035 0.000 2.970 22 V HA 0.505 4.624 4.120 -0.001 0.000 0.260 22 V C 1.953 178.054 176.094 0.012 0.000 1.100 22 V CA 1.897 64.212 62.300 0.024 0.000 1.122 22 V CB -0.217 31.614 31.823 0.012 0.000 0.721 22 V HN 2.294 nan 8.190 nan 0.000 0.483 23 G N -0.005 108.806 108.800 0.018 0.000 2.148 23 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.157 23 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.157 23 G C 0.537 175.459 174.900 0.038 0.000 1.012 23 G CA 0.255 45.379 45.100 0.041 0.000 0.677 23 G HN 0.468 nan 8.290 nan 0.000 0.506 24 K N 0.562 120.969 120.400 0.013 0.000 2.020 24 K HA -0.098 4.221 4.320 -0.001 0.000 0.212 24 K C 2.561 179.202 176.600 0.068 0.000 1.050 24 K CA 1.876 58.180 56.287 0.029 0.000 0.929 24 K CB -0.268 32.234 32.500 0.003 0.000 0.714 24 K HN 0.313 nan 8.250 nan 0.000 0.443 25 S N 1.075 116.799 115.700 0.041 0.000 2.402 25 S HA -0.086 4.384 4.470 -0.001 0.000 0.229 25 S C 1.547 176.168 174.600 0.036 0.000 1.021 25 S CA 1.343 59.563 58.200 0.034 0.000 0.974 25 S CB -0.258 62.940 63.200 -0.004 0.000 0.800 25 S HN 0.333 nan 8.310 nan 0.000 0.484 26 N N 1.072 119.793 118.700 0.035 0.000 2.354 26 N HA 0.159 4.898 4.740 -0.001 0.000 0.179 26 N C 1.503 177.123 175.510 0.183 0.000 1.021 26 N CA 0.422 53.519 53.050 0.078 0.000 0.887 26 N CB -0.186 38.334 38.487 0.056 0.000 0.974 26 N HN 0.251 nan 8.380 nan 0.000 0.437 27 L N 0.023 121.353 121.223 0.177 0.000 2.046 27 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 27 L C 2.099 179.140 176.870 0.285 0.000 1.077 27 L CA 0.672 55.656 54.840 0.241 0.000 0.747 27 L CB -0.343 41.843 42.059 0.213 0.000 0.896 27 L HN 0.256 nan 8.230 nan 0.000 0.432 28 L N -0.187 121.169 121.223 0.222 0.000 1.994 28 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 28 L C 2.824 179.747 176.870 0.089 0.000 1.071 28 L CA 2.288 57.229 54.840 0.169 0.000 0.745 28 L CB -0.617 41.518 42.059 0.127 0.000 0.892 28 L HN 0.379 nan 8.230 nan 0.000 0.431 29 S N -0.927 114.814 115.700 0.067 0.000 2.383 29 S HA -0.236 4.234 4.470 -0.001 0.000 0.227 29 S C 2.194 176.825 174.600 0.052 0.000 1.026 29 S CA 1.002 59.219 58.200 0.028 0.000 0.981 29 S CB -0.579 62.626 63.200 0.009 0.000 0.818 29 S HN 0.472 nan 8.310 nan 0.000 0.472 30 R N 0.944 121.518 120.500 0.123 0.000 2.066 30 R HA 0.079 4.418 4.340 -0.001 0.000 0.232 30 R C 1.910 178.275 176.300 0.108 0.000 1.131 30 R CA 1.535 57.715 56.100 0.134 0.000 0.955 30 R CB -1.380 29.031 30.300 0.184 0.000 0.851 30 R HN 0.472 nan 8.270 nan 0.000 0.432 31 F N 0.752 120.655 119.950 -0.078 0.000 2.146 31 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 31 F C 1.961 177.631 175.800 -0.217 0.000 1.096 31 F CA 2.173 60.036 58.000 -0.227 0.000 1.275 31 F CB -0.663 37.948 39.000 -0.648 0.000 1.008 31 F HN 0.256 nan 8.300 nan 0.000 0.480 32 T N -2.933 111.434 114.554 -0.311 0.000 3.037 32 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 32 T C 1.724 176.280 174.700 -0.240 0.000 1.073 32 T CA 0.254 62.116 62.100 -0.396 0.000 1.091 32 T CB -0.058 68.646 68.868 -0.274 0.000 0.935 32 T HN 0.316 nan 8.240 nan 0.000 0.488 33 R N 0.622 121.036 120.500 -0.143 0.000 2.531 33 R HA 0.359 4.699 4.340 -0.001 0.000 0.316 33 R C 0.363 176.628 176.300 -0.058 0.000 0.955 33 R CA 0.000 56.042 56.100 -0.097 0.000 1.120 33 R CB 0.098 30.354 30.300 -0.073 0.000 1.361 33 R HN 0.393 nan 8.270 nan 0.000 0.534 34 N N 1.950 120.625 118.700 -0.041 0.000 2.727 34 N HA -0.192 4.547 4.740 -0.001 0.000 0.249 34 N C -1.277 174.251 175.510 0.030 0.000 1.048 34 N CA 0.665 53.715 53.050 -0.000 0.000 0.714 34 N CB -0.254 38.223 38.487 -0.016 0.000 0.959 34 N HN 0.415 nan 8.380 nan 0.000 0.544 35 E N 0.016 120.247 120.200 0.051 0.000 2.288 35 E HA 0.567 4.917 4.350 -0.001 0.000 0.268 35 E C -1.300 175.397 176.600 0.163 0.000 0.885 35 E CA -0.676 55.770 56.400 0.076 0.000 0.767 35 E CB 1.712 31.425 29.700 0.021 0.000 1.220 35 E HN 0.240 nan 8.360 nan 0.000 0.427 36 F N 1.911 121.859 119.950 -0.002 0.000 2.591 36 F HA 0.373 4.900 4.527 -0.001 0.000 0.309 36 F C -1.535 174.265 175.800 0.001 0.000 1.098 36 F CA -0.531 57.472 58.000 0.004 0.000 0.937 36 F CB 1.649 40.655 39.000 0.009 0.000 1.250 36 F HN 0.380 nan 8.300 nan 0.000 0.447 37 N N 6.182 124.419 118.700 -0.772 0.000 2.531 37 N HA 0.224 4.963 4.740 -0.001 0.000 0.268 37 N C 0.137 175.228 175.510 -0.698 0.000 1.023 37 N CA -0.558 52.195 53.050 -0.496 0.000 0.896 37 N CB 1.459 39.781 38.487 -0.276 0.000 1.233 37 N HN 0.798 nan 8.380 nan 0.000 0.512 38 L N 2.942 123.974 121.223 -0.318 0.000 2.187 38 L HA -0.022 4.317 4.340 -0.001 0.000 0.213 38 L C 1.171 177.983 176.870 -0.096 0.000 1.100 38 L CA 1.756 56.546 54.840 -0.084 0.000 0.765 38 L CB -0.010 42.139 42.059 0.150 0.000 0.904 38 L HN 0.630 nan 8.230 nan 0.000 0.437 39 E N -0.507 119.630 120.200 -0.105 0.000 2.437 39 E HA 0.156 4.505 4.350 -0.001 0.000 0.195 39 E C 0.597 177.144 176.600 -0.088 0.000 1.029 39 E CA 0.264 56.623 56.400 -0.068 0.000 0.948 39 E CB -0.322 29.355 29.700 -0.038 0.000 1.082 39 E HN 0.515 nan 8.360 nan 0.000 0.456 40 S N 1.151 116.765 115.700 -0.143 0.000 2.560 40 S HA 0.167 4.636 4.470 -0.001 0.000 0.284 40 S C 0.475 175.030 174.600 -0.076 0.000 1.327 40 S CA -0.272 57.853 58.200 -0.125 0.000 1.055 40 S CB 1.425 64.518 63.200 -0.177 0.000 0.868 40 S HN -0.137 nan 8.310 nan 0.000 0.506 41 K N 1.493 121.860 120.400 -0.054 0.000 2.280 41 K HA 0.432 4.752 4.320 -0.001 0.000 0.234 41 K C 0.216 176.801 176.600 -0.025 0.000 1.028 41 K CA -0.738 55.530 56.287 -0.032 0.000 0.882 41 K CB 1.311 33.796 32.500 -0.024 0.000 1.194 41 K HN 0.902 nan 8.250 nan 0.000 0.458 42 S N 0.074 115.768 115.700 -0.011 0.000 2.558 42 S HA 0.005 4.474 4.470 -0.001 0.000 0.293 42 S C 0.047 174.643 174.600 -0.006 0.000 1.292 42 S CA -0.243 57.955 58.200 -0.003 0.000 1.063 42 S CB -0.383 62.821 63.200 0.007 0.000 0.831 42 S HN 0.388 nan 8.310 nan 0.000 0.499 43 T N 4.263 118.814 114.554 -0.004 0.000 2.817 43 T HA 0.163 4.512 4.350 -0.001 0.000 0.295 43 T C 1.459 176.158 174.700 -0.001 0.000 0.958 43 T CA -0.163 61.935 62.100 -0.003 0.000 1.157 43 T CB -0.020 68.850 68.868 0.004 0.000 0.898 43 T HN 0.609 nan 8.240 nan 0.000 0.536 44 I N 1.974 122.543 120.570 -0.001 0.000 2.277 44 I HA 0.124 4.294 4.170 -0.001 0.000 0.243 44 I C 1.934 178.055 176.117 0.007 0.000 1.094 44 I CA 0.774 62.075 61.300 0.001 0.000 1.393 44 I CB -0.234 37.766 38.000 -0.001 0.000 1.078 44 I HN 0.715 nan 8.210 nan 0.000 0.417 45 G N -0.077 108.732 108.800 0.014 0.000 3.134 45 G HA2 0.568 4.527 3.960 -0.001 0.000 0.158 45 G HA3 0.568 4.527 3.960 -0.001 0.000 0.158 45 G C -0.905 174.028 174.900 0.055 0.000 1.334 45 G CA -0.108 45.011 45.100 0.032 0.000 1.001 45 G HN -0.091 nan 8.290 nan 0.000 0.600 46 V N 0.936 120.914 119.914 0.107 0.000 2.638 46 V HA 0.568 4.688 4.120 -0.001 0.000 0.306 46 V C -0.630 175.582 176.094 0.196 0.000 1.052 46 V CA -0.591 61.835 62.300 0.210 0.000 0.885 46 V CB 1.399 33.420 31.823 0.330 0.000 0.999 46 V HN 0.991 nan 8.190 nan 0.000 0.424 47 E N 4.258 124.562 120.200 0.173 0.000 2.458 47 E HA 0.816 5.165 4.350 -0.001 0.000 0.278 47 E C -1.561 174.966 176.600 -0.121 0.000 1.004 47 E CA -0.898 55.484 56.400 -0.029 0.000 0.823 47 E CB 2.959 32.596 29.700 -0.106 0.000 1.396 47 E HN 0.514 nan 8.360 nan 0.000 0.463 48 F N -1.253 118.386 119.950 -0.518 0.000 2.645 48 F HA 0.918 5.444 4.527 -0.000 0.000 0.310 48 F C -1.647 173.925 175.800 -0.381 0.000 1.102 48 F CA -0.855 56.762 58.000 -0.638 0.000 0.952 48 F CB 1.635 39.737 39.000 -1.496 0.000 1.326 48 F HN 0.770 nan 8.300 nan 0.000 0.456 49 A N 0.860 123.606 122.820 -0.123 0.000 2.556 49 A HA 0.874 5.194 4.320 -0.001 0.000 0.294 49 A C -0.843 176.739 177.584 -0.004 0.000 1.091 49 A CA -0.299 51.648 52.037 -0.150 0.000 0.704 49 A CB 1.477 20.378 19.000 -0.165 0.000 1.300 49 A HN 1.369 nan 8.150 nan 0.000 0.406 50 T N -0.624 113.894 114.554 -0.060 0.000 2.924 50 T HA 0.892 5.242 4.350 -0.001 0.000 0.291 50 T C -0.599 173.996 174.700 -0.175 0.000 1.045 50 T CA -0.886 61.188 62.100 -0.043 0.000 1.015 50 T CB 1.620 70.490 68.868 0.003 0.000 1.103 50 T HN 0.673 nan 8.240 nan 0.000 0.496 51 R N 0.589 120.988 120.500 -0.169 0.000 2.740 51 R HA 0.581 4.920 4.340 -0.001 0.000 0.273 51 R C -1.194 175.042 176.300 -0.108 0.000 0.998 51 R CA -0.776 55.169 56.100 -0.259 0.000 0.900 51 R CB 2.571 32.504 30.300 -0.611 0.000 1.223 51 R HN 0.775 nan 8.270 nan 0.000 0.466 52 S N 2.492 118.136 115.700 -0.093 0.000 2.429 52 S HA 0.565 5.035 4.470 -0.001 0.000 0.302 52 S C -0.149 174.444 174.600 -0.010 0.000 1.115 52 S CA -0.588 57.591 58.200 -0.035 0.000 1.095 52 S CB 0.586 63.775 63.200 -0.019 0.000 0.987 52 S HN 0.253 nan 8.310 nan 0.000 0.474 53 I N 3.261 123.847 120.570 0.026 0.000 2.533 53 I HA 0.299 4.468 4.170 -0.001 0.000 0.290 53 I C -0.326 175.810 176.117 0.032 0.000 1.056 53 I CA -0.834 60.504 61.300 0.063 0.000 1.057 53 I CB 1.906 39.999 38.000 0.156 0.000 1.240 53 I HN 0.444 nan 8.210 nan 0.000 0.423 54 Q N 4.627 124.441 119.800 0.024 0.000 2.295 54 Q HA 0.428 4.767 4.340 -0.001 0.000 0.259 54 Q C -0.709 175.284 176.000 -0.011 0.000 0.976 54 Q CA -0.186 55.615 55.803 -0.003 0.000 0.923 54 Q CB 2.052 30.790 28.738 0.001 0.000 1.185 54 Q HN 0.359 nan 8.270 nan 0.000 0.410 55 V N 3.457 123.326 119.914 -0.075 0.000 2.482 55 V HA 0.112 4.232 4.120 -0.001 0.000 0.295 55 V C -0.438 175.514 176.094 -0.237 0.000 1.026 55 V CA -0.822 61.411 62.300 -0.112 0.000 0.856 55 V CB 1.802 33.565 31.823 -0.100 0.000 1.001 55 V HN 0.774 nan 8.190 nan 0.000 0.424 56 D N 4.290 124.630 120.400 -0.099 0.000 2.686 56 D HA -0.197 4.442 4.640 -0.001 0.000 0.235 56 D C 1.370 177.636 176.300 -0.057 0.000 1.160 56 D CA 1.909 55.883 54.000 -0.043 0.000 0.645 56 D CB -1.008 39.830 40.800 0.064 0.000 1.039 56 D HN 1.472 nan 8.370 nan 0.000 0.423 57 G N -1.390 107.382 108.800 -0.048 0.000 2.184 57 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.264 57 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.264 57 G C 0.313 175.191 174.900 -0.035 0.000 0.975 57 G CA 0.692 45.779 45.100 -0.022 0.000 0.642 57 G HN 0.396 nan 8.290 nan 0.000 0.536 58 K N 0.413 120.751 120.400 -0.104 0.000 2.267 58 K HA 0.613 4.932 4.320 -0.001 0.000 0.246 58 K C -0.261 176.302 176.600 -0.062 0.000 0.954 58 K CA -0.456 55.788 56.287 -0.072 0.000 0.824 58 K CB 1.514 33.958 32.500 -0.093 0.000 1.167 58 K HN 0.068 nan 8.250 nan 0.000 0.431 59 T N 2.727 117.272 114.554 -0.014 0.000 2.728 59 T HA 0.357 4.707 4.350 -0.001 0.000 0.296 59 T C 0.254 174.960 174.700 0.010 0.000 0.940 59 T CA -0.518 61.582 62.100 0.000 0.000 1.013 59 T CB 0.155 69.035 68.868 0.019 0.000 0.912 59 T HN 0.180 nan 8.240 nan 0.000 0.484 60 I N 3.464 124.013 120.570 -0.035 0.000 2.354 60 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 60 I C 0.429 176.482 176.117 -0.108 0.000 0.989 60 I CA -1.046 60.180 61.300 -0.124 0.000 1.188 60 I CB 1.418 39.323 38.000 -0.159 0.000 1.342 60 I HN 0.556 nan 8.210 nan 0.000 0.457 61 K N 5.663 125.921 120.400 -0.237 0.000 2.273 61 K HA 0.511 4.830 4.320 -0.001 0.000 0.287 61 K C -0.185 176.320 176.600 -0.159 0.000 1.089 61 K CA -0.356 55.769 56.287 -0.270 0.000 0.909 61 K CB 0.557 32.676 32.500 -0.634 0.000 1.123 61 K HN 0.761 nan 8.250 nan 0.000 0.473 62 A N 4.756 127.578 122.820 0.004 0.000 2.347 62 A HA 0.102 4.421 4.320 -0.001 0.000 0.287 62 A C -0.450 177.214 177.584 0.134 0.000 1.199 62 A CA -0.324 51.804 52.037 0.152 0.000 0.851 62 A CB 0.351 19.537 19.000 0.310 0.000 1.118 62 A HN 0.834 nan 8.150 nan 0.000 0.525 63 Q N 3.370 123.260 119.800 0.151 0.000 2.431 63 Q HA 0.410 4.750 4.340 -0.001 0.000 0.249 63 Q C -1.212 174.929 176.000 0.234 0.000 1.025 63 Q CA -0.521 55.361 55.803 0.131 0.000 0.835 63 Q CB 0.523 29.289 28.738 0.047 0.000 1.207 63 Q HN 0.658 nan 8.270 nan 0.000 0.490 64 I N 3.997 124.694 120.570 0.211 0.000 2.312 64 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 64 I C -0.474 175.766 176.117 0.205 0.000 1.008 64 I CA -0.455 61.015 61.300 0.284 0.000 1.226 64 I CB -0.059 38.133 38.000 0.320 0.000 1.371 64 I HN 0.582 nan 8.210 nan 0.000 0.468 65 W N 4.817 126.187 121.300 0.117 0.000 2.448 65 W HA 0.487 5.146 4.660 -0.001 0.000 0.339 65 W C 0.111 176.757 176.519 0.213 0.000 1.124 65 W CA 0.042 57.462 57.345 0.126 0.000 1.262 65 W CB 0.862 30.232 29.460 -0.150 0.000 1.251 65 W HN 0.373 nan 8.180 nan 0.000 0.597 66 D N 0.323 121.039 120.400 0.527 0.000 2.859 66 D HA 0.537 5.177 4.640 -0.001 0.000 0.223 66 D C -1.251 175.240 176.300 0.319 0.000 1.218 66 D CA -0.221 54.005 54.000 0.375 0.000 0.850 66 D CB 2.104 43.021 40.800 0.194 0.000 1.656 66 D HN 0.204 nan 8.370 nan 0.000 0.484 67 T N 0.664 115.285 114.554 0.112 0.000 2.802 67 T HA 0.693 5.042 4.350 -0.001 0.000 0.311 67 T C -1.188 173.469 174.700 -0.071 0.000 1.405 67 T CA -0.184 61.881 62.100 -0.058 0.000 1.016 67 T CB 0.905 69.577 68.868 -0.327 0.000 1.352 67 T HN 0.543 nan 8.240 nan 0.000 0.498 68 A N 0.673 123.463 122.820 -0.050 0.000 2.498 68 A HA 0.511 4.830 4.320 -0.001 0.000 0.239 68 A C 1.202 178.792 177.584 0.010 0.000 1.068 68 A CA 0.389 52.419 52.037 -0.012 0.000 0.766 68 A CB -0.282 18.721 19.000 0.005 0.000 1.003 68 A HN 1.157 nan 8.150 nan 0.000 0.497 69 G N 2.285 111.126 108.800 0.069 0.000 3.581 69 G HA2 0.438 4.397 3.960 -0.001 0.000 0.255 69 G HA3 0.438 4.397 3.960 -0.001 0.000 0.255 69 G C 0.091 175.226 174.900 0.393 0.000 1.121 69 G CA -0.422 44.815 45.100 0.228 0.000 1.739 69 G HN 0.610 nan 8.290 nan 0.000 0.646 70 L N -0.060 121.299 121.223 0.227 0.000 2.380 70 L HA 0.209 4.549 4.340 -0.001 0.000 0.273 70 L C 1.250 178.173 176.870 0.088 0.000 1.138 70 L CA -0.324 54.595 54.840 0.131 0.000 0.832 70 L CB 1.140 43.231 42.059 0.053 0.000 1.124 70 L HN 0.352 nan 8.230 nan 0.000 0.454 71 E N 1.963 122.156 120.200 -0.010 0.000 2.158 71 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 71 E C 0.496 177.040 176.600 -0.093 0.000 0.982 71 E CA 0.119 56.433 56.400 -0.143 0.000 0.823 71 E CB 0.116 29.726 29.700 -0.151 0.000 0.766 71 E HN 0.536 nan 8.360 nan 0.000 0.468 72 R N 0.211 120.685 120.500 -0.043 0.000 2.756 72 R HA -0.025 4.314 4.340 -0.001 0.000 0.264 72 R C 0.094 176.375 176.300 -0.032 0.000 1.026 72 R CA 0.132 56.213 56.100 -0.031 0.000 1.121 72 R CB -0.363 29.928 30.300 -0.016 0.000 0.999 72 R HN 0.049 nan 8.270 nan 0.000 0.449 73 Y N 1.904 122.189 120.300 -0.024 0.000 2.620 73 Y HA 0.199 4.749 4.550 -0.001 0.000 0.330 73 Y C 0.320 176.206 175.900 -0.023 0.000 1.186 73 Y CA -0.297 57.789 58.100 -0.023 0.000 1.467 73 Y CB -0.085 38.373 38.460 -0.003 0.000 1.262 73 Y HN 0.687 nan 8.280 nan 0.000 0.550 74 R N 3.001 123.479 120.500 -0.036 0.000 2.750 74 R HA 0.616 4.956 4.340 -0.001 0.000 0.281 74 R C 1.196 177.485 176.300 -0.019 0.000 0.972 74 R CA -0.161 55.923 56.100 -0.027 0.000 0.912 74 R CB 2.115 32.392 30.300 -0.039 0.000 1.187 74 R HN 0.878 nan 8.270 nan 0.000 0.464 75 A N 1.893 124.710 122.820 -0.004 0.000 2.019 75 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 75 A C 1.637 179.229 177.584 0.014 0.000 1.164 75 A CA 1.516 53.558 52.037 0.009 0.000 0.644 75 A CB -0.582 18.427 19.000 0.015 0.000 0.805 75 A HN 0.664 nan 8.150 nan 0.000 0.449 76 I N -3.671 116.901 120.570 0.005 0.000 3.728 76 I HA 0.089 4.258 4.170 -0.001 0.000 0.307 76 I C 1.667 177.796 176.117 0.020 0.000 1.276 76 I CA 1.137 62.449 61.300 0.019 0.000 1.285 76 I CB -1.109 36.901 38.000 0.017 0.000 1.038 76 I HN -0.062 nan 8.210 nan 0.000 0.445 77 T N 0.254 114.804 114.554 -0.006 0.000 2.652 77 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 77 T C 2.019 176.804 174.700 0.141 0.000 1.039 77 T CA 2.215 64.324 62.100 0.016 0.000 1.153 77 T CB -0.454 68.355 68.868 -0.099 0.000 0.863 77 T HN 0.557 nan 8.240 nan 0.000 0.428 78 S N 1.053 116.817 115.700 0.106 0.000 2.353 78 S HA -0.102 4.367 4.470 -0.001 0.000 0.222 78 S C 2.419 177.080 174.600 0.101 0.000 1.035 78 S CA 1.472 59.759 58.200 0.144 0.000 1.025 78 S CB -0.649 62.611 63.200 0.101 0.000 0.902 78 S HN 0.515 nan 8.310 nan 0.000 0.440 79 A N -0.144 122.704 122.820 0.045 0.000 1.972 79 A HA -0.052 4.267 4.320 -0.001 0.000 0.219 79 A C 2.025 179.535 177.584 -0.124 0.000 1.169 79 A CA 1.695 53.715 52.037 -0.028 0.000 0.635 79 A CB -1.151 17.842 19.000 -0.010 0.000 0.810 79 A HN 0.759 nan 8.150 nan 0.000 0.446 80 Y N -0.869 119.299 120.300 -0.220 0.000 2.145 80 Y HA -0.263 4.287 4.550 -0.001 0.000 0.286 80 Y C 2.042 177.678 175.900 -0.440 0.000 1.145 80 Y CA 2.064 59.934 58.100 -0.383 0.000 1.148 80 Y CB -0.468 37.764 38.460 -0.379 0.000 0.981 80 Y HN 0.417 nan 8.280 nan 0.000 0.507 81 Y N -0.111 120.148 120.300 -0.068 0.000 2.519 81 Y HA 0.033 4.583 4.550 -0.001 0.000 0.287 81 Y C 1.252 177.056 175.900 -0.161 0.000 1.128 81 Y CA 0.382 58.414 58.100 -0.112 0.000 1.282 81 Y CB -0.170 38.321 38.460 0.052 0.000 1.027 81 Y HN -0.165 nan 8.280 nan 0.000 0.551 82 R N 0.779 121.256 120.500 -0.038 0.000 2.480 82 R HA 0.113 4.452 4.340 -0.001 0.000 0.303 82 R C 1.116 177.330 176.300 -0.144 0.000 0.985 82 R CA 1.110 57.169 56.100 -0.068 0.000 1.051 82 R CB -0.295 29.962 30.300 -0.071 0.000 0.935 82 R HN 0.545 nan 8.270 nan 0.000 0.410 83 G N 2.266 111.017 108.800 -0.080 0.000 2.179 83 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 83 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 83 G C 0.121 174.970 174.900 -0.085 0.000 0.977 83 G CA 0.126 45.180 45.100 -0.077 0.000 0.641 83 G HN 0.924 nan 8.290 nan 0.000 0.533 84 A N 0.218 122.973 122.820 -0.109 0.000 2.454 84 A HA 0.641 4.960 4.320 -0.001 0.000 0.260 84 A C 1.558 179.117 177.584 -0.042 0.000 1.106 84 A CA 0.695 52.676 52.037 -0.093 0.000 0.780 84 A CB 0.709 19.646 19.000 -0.106 0.000 1.044 84 A HN 1.595 nan 8.150 nan 0.000 0.498 85 V N 1.053 120.939 119.914 -0.047 0.000 3.644 85 V HA 0.532 4.651 4.120 -0.001 0.000 0.267 85 V C 0.784 176.816 176.094 -0.103 0.000 1.277 85 V CA 0.602 62.845 62.300 -0.094 0.000 1.096 85 V CB -0.591 31.130 31.823 -0.171 0.000 0.828 85 V HN 1.076 nan 8.190 nan 0.000 0.446 86 G N -0.579 108.190 108.800 -0.052 0.000 2.659 86 G HA2 0.781 4.740 3.960 -0.001 0.000 0.296 86 G HA3 0.781 4.740 3.960 -0.001 0.000 0.296 86 G C -1.319 173.585 174.900 0.006 0.000 1.369 86 G CA -0.287 44.792 45.100 -0.035 0.000 0.937 86 G HN 0.845 nan 8.290 nan 0.000 0.485 87 A N 1.024 123.851 122.820 0.010 0.000 2.381 87 A HA 0.724 5.043 4.320 -0.001 0.000 0.299 87 A C -0.804 176.773 177.584 -0.012 0.000 1.049 87 A CA -0.527 51.533 52.037 0.038 0.000 0.715 87 A CB 1.144 20.210 19.000 0.111 0.000 1.222 87 A HN 0.668 nan 8.150 nan 0.000 0.428 88 L N 2.909 124.103 121.223 -0.048 0.000 2.261 88 L HA 0.376 4.716 4.340 -0.001 0.000 0.289 88 L C -0.220 176.606 176.870 -0.073 0.000 1.059 88 L CA -0.113 54.658 54.840 -0.114 0.000 0.816 88 L CB 1.063 42.978 42.059 -0.240 0.000 1.191 88 L HN 0.682 nan 8.230 nan 0.000 0.431 89 L N 5.465 126.667 121.223 -0.036 0.000 2.270 89 L HA 0.438 4.778 4.340 -0.001 0.000 0.286 89 L C -0.614 176.251 176.870 -0.008 0.000 1.059 89 L CA -0.489 54.335 54.840 -0.027 0.000 0.839 89 L CB 0.892 42.998 42.059 0.077 0.000 1.221 89 L HN 0.317 nan 8.230 nan 0.000 0.431 90 V N 5.238 125.094 119.914 -0.098 0.000 2.472 90 V HA 0.409 4.528 4.120 -0.001 0.000 0.290 90 V C -0.394 175.716 176.094 0.026 0.000 1.037 90 V CA -0.495 61.758 62.300 -0.078 0.000 0.908 90 V CB 1.206 32.953 31.823 -0.127 0.000 0.985 90 V HN 0.672 nan 8.190 nan 0.000 0.454 91 Y N 0.709 121.004 120.300 -0.009 0.000 2.662 91 Y HA 0.791 5.340 4.550 -0.001 0.000 0.335 91 Y C -0.710 175.208 175.900 0.031 0.000 1.066 91 Y CA -1.591 56.528 58.100 0.032 0.000 1.116 91 Y CB 1.443 39.969 38.460 0.110 0.000 1.308 91 Y HN 0.485 nan 8.280 nan 0.000 0.502 92 D N 1.732 122.224 120.400 0.154 0.000 2.373 92 D HA 0.172 4.812 4.640 -0.001 0.000 0.227 92 D C 0.900 177.292 176.300 0.153 0.000 1.091 92 D CA -0.574 53.460 54.000 0.056 0.000 0.840 92 D CB 1.141 41.993 40.800 0.087 0.000 1.060 92 D HN 0.783 nan 8.370 nan 0.000 0.502 93 I N 1.643 122.227 120.570 0.023 0.000 2.530 93 I HA -0.082 4.088 4.170 -0.001 0.000 0.257 93 I C 1.425 177.599 176.117 0.095 0.000 1.179 93 I CA 1.120 62.492 61.300 0.119 0.000 1.440 93 I CB 0.013 38.033 38.000 0.034 0.000 1.087 93 I HN 0.261 nan 8.210 nan 0.000 0.440 94 A N 0.547 123.402 122.820 0.058 0.000 2.275 94 A HA 0.214 4.533 4.320 -0.001 0.000 0.212 94 A C 1.002 178.625 177.584 0.066 0.000 1.201 94 A CA -0.083 51.973 52.037 0.032 0.000 0.843 94 A CB -0.100 18.890 19.000 -0.017 0.000 0.873 94 A HN 0.426 nan 8.150 nan 0.000 0.492 95 K N -0.436 120.031 120.400 0.111 0.000 2.656 95 K HA 0.266 4.585 4.320 -0.001 0.000 0.241 95 K C 0.003 176.705 176.600 0.169 0.000 0.967 95 K CA -0.441 55.922 56.287 0.127 0.000 0.946 95 K CB 0.486 33.052 32.500 0.109 0.000 1.164 95 K HN 0.381 nan 8.250 nan 0.000 0.459 96 H N 2.688 121.809 119.070 0.085 0.000 2.421 96 H HA -0.141 4.414 4.556 -0.001 0.000 0.298 96 H C 1.642 177.038 175.328 0.113 0.000 1.087 96 H CA 1.905 58.009 56.048 0.094 0.000 1.330 96 H CB 0.445 30.239 29.762 0.054 0.000 1.388 96 H HN 0.600 nan 8.280 nan 0.000 0.526 97 L N 0.514 121.838 121.223 0.169 0.000 2.079 97 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 97 L C 2.507 179.423 176.870 0.076 0.000 1.081 97 L CA 2.350 57.256 54.840 0.110 0.000 0.752 97 L CB -1.152 40.969 42.059 0.104 0.000 0.896 97 L HN 0.569 nan 8.230 nan 0.000 0.433 98 T N -3.771 110.853 114.554 0.117 0.000 2.915 98 T HA -0.263 4.086 4.350 -0.001 0.000 0.269 98 T C 1.878 176.655 174.700 0.128 0.000 1.071 98 T CA 1.496 63.695 62.100 0.164 0.000 1.132 98 T CB -0.900 68.094 68.868 0.209 0.000 0.878 98 T HN 0.477 nan 8.240 nan 0.000 0.479 99 Y N 1.944 122.145 120.300 -0.167 0.000 2.286 99 Y HA 0.171 4.720 4.550 -0.001 0.000 0.293 99 Y C 2.298 177.943 175.900 -0.425 0.000 1.124 99 Y CA 1.015 58.822 58.100 -0.489 0.000 1.178 99 Y CB -0.201 37.783 38.460 -0.794 0.000 1.010 99 Y HN 0.275 nan 8.280 nan 0.000 0.536 100 E N -0.101 119.894 120.200 -0.341 0.000 2.118 100 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 100 E C 1.347 177.812 176.600 -0.224 0.000 0.992 100 E CA 1.207 57.439 56.400 -0.280 0.000 0.804 100 E CB -0.162 29.503 29.700 -0.059 0.000 0.741 100 E HN 0.434 nan 8.360 nan 0.000 0.458 101 N N 0.241 118.879 118.700 -0.104 0.000 2.461 101 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 101 N C 1.435 176.994 175.510 0.082 0.000 1.134 101 N CA 0.156 53.200 53.050 -0.011 0.000 0.878 101 N CB 0.357 38.900 38.487 0.093 0.000 0.972 101 N HN 0.001 nan 8.380 nan 0.000 0.456 102 V N 1.846 121.727 119.914 -0.054 0.000 2.332 102 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 102 V C 2.752 178.904 176.094 0.096 0.000 1.055 102 V CA 2.532 64.847 62.300 0.025 0.000 1.038 102 V CB -0.947 30.682 31.823 -0.323 0.000 0.651 102 V HN 0.487 nan 8.190 nan 0.000 0.450 103 E N 0.110 120.296 120.200 -0.023 0.000 2.085 103 E HA -0.317 4.032 4.350 -0.001 0.000 0.194 103 E C 2.300 178.917 176.600 0.029 0.000 0.994 103 E CA 1.824 58.260 56.400 0.059 0.000 0.801 103 E CB -0.670 29.038 29.700 0.014 0.000 0.743 103 E HN 0.605 nan 8.360 nan 0.000 0.453 104 R N -1.512 118.959 120.500 -0.050 0.000 2.096 104 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 104 R C 2.242 178.440 176.300 -0.170 0.000 1.127 104 R CA 1.733 57.735 56.100 -0.163 0.000 0.968 104 R CB -0.343 29.775 30.300 -0.304 0.000 0.861 104 R HN 0.670 nan 8.270 nan 0.000 0.440 105 W N 0.513 121.835 121.300 0.037 0.000 2.436 105 W HA -0.030 4.630 4.660 -0.001 0.000 0.284 105 W C 1.968 178.525 176.519 0.064 0.000 1.225 105 W CA 0.265 57.653 57.345 0.072 0.000 1.271 105 W CB -0.161 29.352 29.460 0.088 0.000 1.114 105 W HN 0.055 nan 8.180 nan 0.000 0.559 106 L N 0.544 121.920 121.223 0.255 0.000 2.046 106 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 106 L C 2.522 179.433 176.870 0.070 0.000 1.077 106 L CA 1.474 56.406 54.840 0.153 0.000 0.747 106 L CB -0.788 41.353 42.059 0.137 0.000 0.896 106 L HN -0.021 nan 8.230 nan 0.000 0.432 107 K N 0.465 120.888 120.400 0.038 0.000 2.057 107 K HA -0.264 4.055 4.320 -0.001 0.000 0.207 107 K C 2.037 178.620 176.600 -0.029 0.000 1.049 107 K CA 1.680 57.956 56.287 -0.018 0.000 0.931 107 K CB 0.043 32.519 32.500 -0.040 0.000 0.714 107 K HN 0.082 nan 8.250 nan 0.000 0.440 108 E N 0.888 121.101 120.200 0.022 0.000 2.070 108 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 108 E C 1.911 178.495 176.600 -0.027 0.000 1.004 108 E CA 1.526 57.981 56.400 0.092 0.000 0.805 108 E CB -0.206 29.610 29.700 0.193 0.000 0.744 108 E HN 0.361 nan 8.360 nan 0.000 0.451 109 L N -0.088 121.113 121.223 -0.036 0.000 2.046 109 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 109 L C 2.709 179.480 176.870 -0.163 0.000 1.077 109 L CA 1.430 56.175 54.840 -0.159 0.000 0.747 109 L CB -0.357 41.696 42.059 -0.009 0.000 0.896 109 L HN 0.106 nan 8.230 nan 0.000 0.432 110 R N -0.117 120.319 120.500 -0.107 0.000 2.081 110 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 110 R C 1.768 177.962 176.300 -0.177 0.000 1.131 110 R CA 1.576 57.606 56.100 -0.116 0.000 0.960 110 R CB -0.369 29.879 30.300 -0.086 0.000 0.856 110 R HN 0.389 nan 8.270 nan 0.000 0.436 111 D N -1.034 119.213 120.400 -0.255 0.000 2.194 111 D HA -0.057 4.582 4.640 -0.001 0.000 0.204 111 D C 1.450 177.385 176.300 -0.608 0.000 0.964 111 D CA 1.156 54.886 54.000 -0.450 0.000 0.846 111 D CB 0.099 40.545 40.800 -0.590 0.000 0.962 111 D HN 0.405 nan 8.370 nan 0.000 0.490 112 H N -1.234 117.713 119.070 -0.205 0.000 3.241 112 H HA 0.527 5.083 4.556 -0.001 0.000 0.260 112 H C 0.386 175.557 175.328 -0.261 0.000 1.084 112 H CA 0.061 55.983 56.048 -0.210 0.000 1.203 112 H CB 1.065 30.711 29.762 -0.194 0.000 1.524 112 H HN -0.012 nan 8.280 nan 0.000 0.521 113 A N 1.007 123.673 122.820 -0.257 0.000 2.313 113 A HA 0.320 4.639 4.320 -0.001 0.000 0.323 113 A C -0.737 176.801 177.584 -0.077 0.000 1.133 113 A CA -0.597 51.350 52.037 -0.150 0.000 0.847 113 A CB 1.229 20.108 19.000 -0.203 0.000 1.308 113 A HN 0.147 nan 8.150 nan 0.000 0.475 114 D N 0.057 120.436 120.400 -0.034 0.000 2.488 114 D HA 0.168 4.807 4.640 -0.001 0.000 0.238 114 D C 1.586 177.858 176.300 -0.046 0.000 1.138 114 D CA 0.984 54.963 54.000 -0.036 0.000 0.873 114 D CB 0.795 41.579 40.800 -0.027 0.000 1.183 114 D HN 0.512 nan 8.370 nan 0.000 0.458 115 S N 3.005 118.676 115.700 -0.048 0.000 2.419 115 S HA -0.193 4.276 4.470 -0.001 0.000 0.235 115 S C 1.184 175.757 174.600 -0.046 0.000 1.019 115 S CA 0.696 58.867 58.200 -0.049 0.000 0.982 115 S CB -0.078 63.094 63.200 -0.047 0.000 0.789 115 S HN 0.549 nan 8.310 nan 0.000 0.490 116 N N 0.949 119.621 118.700 -0.046 0.000 2.235 116 N HA 0.330 5.069 4.740 -0.001 0.000 0.209 116 N C 0.017 175.493 175.510 -0.056 0.000 1.122 116 N CA -0.134 52.886 53.050 -0.051 0.000 0.845 116 N CB 0.090 38.544 38.487 -0.054 0.000 1.004 116 N HN 0.529 nan 8.380 nan 0.000 0.499 117 I N 1.714 122.256 120.570 -0.046 0.000 2.826 117 I HA -0.112 4.057 4.170 -0.001 0.000 0.295 117 I C -0.112 175.980 176.117 -0.041 0.000 1.213 117 I CA 0.083 61.358 61.300 -0.041 0.000 1.436 117 I CB 0.652 38.646 38.000 -0.011 0.000 1.348 117 I HN -0.268 nan 8.210 nan 0.000 0.570 118 V N 9.081 128.960 119.914 -0.059 0.000 2.508 118 V HA 0.179 4.298 4.120 -0.001 0.000 0.281 118 V C 0.326 176.402 176.094 -0.029 0.000 1.041 118 V CA 0.018 62.285 62.300 -0.055 0.000 1.016 118 V CB 0.828 32.599 31.823 -0.086 0.000 0.984 118 V HN 0.444 nan 8.190 nan 0.000 0.478 119 I N 5.880 126.443 120.570 -0.011 0.000 2.406 119 I HA 0.494 4.663 4.170 -0.001 0.000 0.290 119 I C -0.153 175.973 176.117 0.016 0.000 0.999 119 I CA -0.266 61.042 61.300 0.013 0.000 1.124 119 I CB 1.666 39.691 38.000 0.041 0.000 1.289 119 I HN 0.545 nan 8.210 nan 0.000 0.441 120 M N 7.053 126.652 119.600 -0.002 0.000 2.167 120 M HA 0.422 4.902 4.480 -0.001 0.000 0.333 120 M C -1.423 174.899 176.300 0.036 0.000 1.030 120 M CA -1.018 54.280 55.300 -0.003 0.000 0.963 120 M CB 1.543 34.089 32.600 -0.090 0.000 1.589 120 M HN 0.481 nan 8.290 nan 0.000 0.431 121 L N 6.857 128.167 121.223 0.146 0.000 2.361 121 L HA 0.410 4.749 4.340 -0.001 0.000 0.278 121 L C -1.343 175.608 176.870 0.135 0.000 1.113 121 L CA 0.194 55.193 54.840 0.264 0.000 0.849 121 L CB 0.904 43.262 42.059 0.498 0.000 1.155 121 L HN 0.521 nan 8.230 nan 0.000 0.452 122 V N 5.127 125.062 119.914 0.035 0.000 2.378 122 V HA 0.505 4.625 4.120 -0.001 0.000 0.288 122 V C 0.670 176.488 176.094 -0.459 0.000 1.016 122 V CA -0.487 61.673 62.300 -0.232 0.000 0.840 122 V CB 1.307 32.978 31.823 -0.254 0.000 0.994 122 V HN 0.888 nan 8.190 nan 0.000 0.431 123 G N 3.961 112.377 108.800 -0.640 0.000 2.546 123 G HA2 0.197 4.157 3.960 -0.001 0.000 0.320 123 G HA3 0.197 4.157 3.960 -0.001 0.000 0.320 123 G C -0.088 174.473 174.900 -0.565 0.000 0.984 123 G CA -0.277 44.183 45.100 -1.067 0.000 1.183 123 G HN 0.669 nan 8.290 nan 0.000 0.443 124 N N 1.696 120.101 118.700 -0.491 0.000 2.434 124 N HA 0.193 4.932 4.740 -0.001 0.000 0.266 124 N C 0.087 175.503 175.510 -0.157 0.000 1.223 124 N CA -0.469 52.435 53.050 -0.243 0.000 0.972 124 N CB 0.366 38.757 38.487 -0.160 0.000 1.207 124 N HN 0.437 nan 8.380 nan 0.000 0.525 125 K N -0.318 120.034 120.400 -0.081 0.000 3.218 125 K HA -0.129 4.190 4.320 -0.001 0.000 0.276 125 K C 0.852 177.428 176.600 -0.040 0.000 1.173 125 K CA 0.622 56.887 56.287 -0.038 0.000 0.812 125 K CB -2.114 30.382 32.500 -0.007 0.000 1.275 125 K HN 0.705 nan 8.250 nan 0.000 0.504 126 S N 0.332 115.998 115.700 -0.056 0.000 2.469 126 S HA -0.165 4.304 4.470 -0.001 0.000 0.238 126 S C 1.458 176.054 174.600 -0.006 0.000 0.998 126 S CA 1.289 59.468 58.200 -0.035 0.000 0.957 126 S CB -0.173 62.998 63.200 -0.048 0.000 0.764 126 S HN 0.517 nan 8.310 nan 0.000 0.514 127 D N 1.664 122.056 120.400 -0.013 0.000 2.350 127 D HA -0.093 4.546 4.640 -0.001 0.000 0.216 127 D C 1.284 177.641 176.300 0.095 0.000 0.968 127 D CA 0.536 54.543 54.000 0.012 0.000 0.894 127 D CB -0.282 40.496 40.800 -0.038 0.000 0.909 127 D HN 0.490 nan 8.370 nan 0.000 0.520 128 L N 1.149 122.414 121.223 0.071 0.000 2.848 128 L HA 0.261 4.600 4.340 -0.001 0.000 0.240 128 L C 2.268 179.131 176.870 -0.012 0.000 1.232 128 L CA -0.401 54.471 54.840 0.054 0.000 1.031 128 L CB -0.063 41.980 42.059 -0.027 0.000 1.338 128 L HN -0.047 nan 8.230 nan 0.000 0.509 129 R N 0.064 120.612 120.500 0.080 0.000 2.139 129 R HA -0.224 4.115 4.340 -0.001 0.000 0.243 129 R C 2.044 178.381 176.300 0.061 0.000 1.145 129 R CA 1.837 57.972 56.100 0.057 0.000 0.976 129 R CB -0.831 29.509 30.300 0.066 0.000 0.866 129 R HN 0.541 nan 8.270 nan 0.000 0.449 130 H N 1.134 120.209 119.070 0.008 0.000 2.491 130 H HA -0.004 4.551 4.556 -0.001 0.000 0.290 130 H C 1.312 176.649 175.328 0.015 0.000 1.050 130 H CA 0.891 56.945 56.048 0.010 0.000 1.309 130 H CB -0.136 29.630 29.762 0.007 0.000 1.392 130 H HN 0.329 nan 8.280 nan 0.000 0.554 131 L N 1.015 121.953 121.223 -0.475 0.000 2.818 131 L HA 0.219 4.558 4.340 -0.001 0.000 0.243 131 L C 1.019 177.812 176.870 -0.128 0.000 1.185 131 L CA -0.372 54.279 54.840 -0.314 0.000 0.988 131 L CB 0.180 41.997 42.059 -0.403 0.000 1.292 131 L HN 0.007 nan 8.230 nan 0.000 0.519 132 R N 1.268 121.724 120.500 -0.072 0.000 2.537 132 R HA 0.059 4.399 4.340 -0.001 0.000 0.281 132 R C 0.766 177.070 176.300 0.008 0.000 0.988 132 R CA 0.788 56.880 56.100 -0.013 0.000 1.077 132 R CB 0.819 31.124 30.300 0.008 0.000 0.932 132 R HN 0.246 nan 8.270 nan 0.000 0.409 133 A N 4.539 127.384 122.820 0.042 0.000 2.358 133 A HA 0.204 4.523 4.320 -0.001 0.000 0.223 133 A C -0.326 177.338 177.584 0.133 0.000 1.218 133 A CA -0.144 51.941 52.037 0.081 0.000 0.942 133 A CB 0.801 19.872 19.000 0.119 0.000 1.005 133 A HN 0.402 nan 8.150 nan 0.000 0.514 134 V N 2.355 122.304 119.914 0.058 0.000 2.326 134 V HA 0.322 4.441 4.120 -0.001 0.000 0.281 134 V C -2.829 173.223 176.094 -0.071 0.000 1.015 134 V CA -1.951 60.295 62.300 -0.089 0.000 0.823 134 V CB 1.024 32.686 31.823 -0.268 0.000 1.009 134 V HN 0.150 nan 8.190 nan 0.000 0.436 135 P HA 0.158 nan 4.420 nan 0.000 0.268 135 P C 1.124 178.391 177.300 -0.056 0.000 1.204 135 P CA 0.190 63.264 63.100 -0.043 0.000 0.768 135 P CB 0.703 32.380 31.700 -0.038 0.000 0.842 136 T N 1.025 115.585 114.554 0.010 0.000 2.746 136 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 136 T C 1.269 175.913 174.700 -0.093 0.000 1.039 136 T CA 1.976 64.103 62.100 0.045 0.000 1.142 136 T CB -0.746 68.201 68.868 0.131 0.000 0.866 136 T HN 0.612 nan 8.240 nan 0.000 0.444 137 D N 1.522 121.885 120.400 -0.062 0.000 2.123 137 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 137 D C 1.905 178.142 176.300 -0.104 0.000 0.992 137 D CA 1.289 55.242 54.000 -0.078 0.000 0.833 137 D CB -0.640 40.139 40.800 -0.034 0.000 0.954 137 D HN 0.517 nan 8.370 nan 0.000 0.455 138 E N 0.527 120.671 120.200 -0.092 0.000 2.072 138 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 138 E C 2.097 178.660 176.600 -0.063 0.000 0.985 138 E CA 1.083 57.448 56.400 -0.058 0.000 0.801 138 E CB -0.160 29.505 29.700 -0.058 0.000 0.750 138 E HN 0.319 nan 8.360 nan 0.000 0.452 139 A N 1.201 123.894 122.820 -0.211 0.000 1.898 139 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 139 A C 2.156 179.474 177.584 -0.442 0.000 1.181 139 A CA 1.290 53.199 52.037 -0.212 0.000 0.620 139 A CB -0.437 18.451 19.000 -0.186 0.000 0.819 139 A HN 0.161 nan 8.150 nan 0.000 0.442 140 R N -0.523 119.510 120.500 -0.778 0.000 2.094 140 R HA -0.174 4.166 4.340 -0.001 0.000 0.239 140 R C 2.487 178.650 176.300 -0.230 0.000 1.137 140 R CA 1.508 57.203 56.100 -0.675 0.000 0.943 140 R CB -0.489 29.562 30.300 -0.415 0.000 0.850 140 R HN 0.522 nan 8.270 nan 0.000 0.433 141 A N 0.348 123.097 122.820 -0.118 0.000 1.902 141 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 141 A C 1.987 179.584 177.584 0.022 0.000 1.181 141 A CA 1.180 53.199 52.037 -0.029 0.000 0.623 141 A CB -0.654 18.345 19.000 -0.003 0.000 0.818 141 A HN 0.410 nan 8.150 nan 0.000 0.443 142 F N 0.956 120.875 119.950 -0.052 0.000 2.102 142 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 142 F C 2.515 178.308 175.800 -0.012 0.000 1.105 142 F CA 1.243 59.235 58.000 -0.013 0.000 1.239 142 F CB -0.382 38.642 39.000 0.039 0.000 0.991 142 F HN 0.260 nan 8.300 nan 0.000 0.474 143 A N 0.010 122.903 122.820 0.122 0.000 1.865 143 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 143 A C 2.224 179.780 177.584 -0.046 0.000 1.191 143 A CA 1.985 54.069 52.037 0.078 0.000 0.623 143 A CB -1.201 17.916 19.000 0.195 0.000 0.826 143 A HN 0.567 nan 8.150 nan 0.000 0.444 144 E N -0.382 119.792 120.200 -0.043 0.000 2.110 144 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 144 E C 2.083 178.627 176.600 -0.094 0.000 0.988 144 E CA 1.455 57.825 56.400 -0.049 0.000 0.804 144 E CB -0.127 29.553 29.700 -0.033 0.000 0.745 144 E HN 0.608 nan 8.360 nan 0.000 0.458 145 K N 0.150 120.466 120.400 -0.141 0.000 2.152 145 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 145 K C 1.146 177.611 176.600 -0.225 0.000 1.048 145 K CA 1.308 57.490 56.287 -0.176 0.000 0.933 145 K CB 0.059 32.438 32.500 -0.202 0.000 0.721 145 K HN 0.116 nan 8.250 nan 0.000 0.447 146 N N -0.309 118.209 118.700 -0.303 0.000 2.235 146 N HA 0.036 4.775 4.740 -0.001 0.000 0.209 146 N C 0.072 175.494 175.510 -0.146 0.000 1.122 146 N CA 0.765 53.646 53.050 -0.282 0.000 0.845 146 N CB 1.239 39.442 38.487 -0.473 0.000 1.004 146 N HN 0.385 nan 8.380 nan 0.000 0.499 147 G N 1.432 110.171 108.800 -0.103 0.000 2.221 147 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.265 147 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.265 147 G C -0.203 174.680 174.900 -0.028 0.000 1.041 147 G CA 0.176 45.242 45.100 -0.056 0.000 0.807 147 G HN 0.253 nan 8.290 nan 0.000 0.502 148 L N 0.443 121.661 121.223 -0.008 0.000 2.334 148 L HA 0.711 5.050 4.340 -0.001 0.000 0.273 148 L C 1.075 177.992 176.870 0.078 0.000 1.013 148 L CA -0.694 54.172 54.840 0.043 0.000 0.816 148 L CB 1.865 43.977 42.059 0.090 0.000 1.278 148 L HN 0.310 nan 8.230 nan 0.000 0.431 149 S N 0.727 116.474 115.700 0.079 0.000 2.624 149 S HA 0.631 5.101 4.470 -0.001 0.000 0.263 149 S C -0.757 173.967 174.600 0.207 0.000 1.287 149 S CA -0.444 57.820 58.200 0.106 0.000 0.990 149 S CB 1.389 64.617 63.200 0.045 0.000 0.950 149 S HN 0.456 nan 8.310 nan 0.000 0.561 150 F N -0.062 119.906 119.950 0.029 0.000 2.608 150 F HA 0.791 5.318 4.527 -0.001 0.000 0.309 150 F C -1.169 174.644 175.800 0.021 0.000 1.103 150 F CA -1.007 57.024 58.000 0.052 0.000 0.954 150 F CB 1.301 40.354 39.000 0.088 0.000 1.267 150 F HN 0.770 nan 8.300 nan 0.000 0.444 151 I N 3.711 123.692 120.570 -0.982 0.000 2.908 151 I HA 0.325 4.494 4.170 -0.001 0.000 0.300 151 I C -1.657 173.895 176.117 -0.942 0.000 1.385 151 I CA -0.426 60.400 61.300 -0.790 0.000 1.004 151 I CB 2.389 40.179 38.000 -0.351 0.000 1.309 151 I HN 0.645 nan 8.210 nan 0.000 0.449 152 E N 3.608 123.465 120.200 -0.572 0.000 2.179 152 E HA 0.492 4.841 4.350 -0.001 0.000 0.275 152 E C -1.086 175.376 176.600 -0.230 0.000 0.945 152 E CA -0.570 55.614 56.400 -0.361 0.000 0.792 152 E CB 2.023 31.620 29.700 -0.170 0.000 1.125 152 E HN 0.608 nan 8.360 nan 0.000 0.397 153 T N -0.998 113.431 114.554 -0.209 0.000 2.916 153 T HA 0.552 4.901 4.350 -0.001 0.000 0.292 153 T C -0.401 174.238 174.700 -0.102 0.000 1.064 153 T CA -0.933 61.085 62.100 -0.137 0.000 1.011 153 T CB 1.811 70.600 68.868 -0.132 0.000 1.152 153 T HN 0.217 nan 8.240 nan 0.000 0.510 154 S N -0.339 115.319 115.700 -0.070 0.000 2.756 154 S HA 0.588 5.057 4.470 -0.001 0.000 0.303 154 S C 1.101 175.665 174.600 -0.061 0.000 1.135 154 S CA -0.218 57.939 58.200 -0.072 0.000 1.066 154 S CB 0.657 63.804 63.200 -0.089 0.000 1.008 154 S HN 1.101 nan 8.310 nan 0.000 0.482 155 A N 4.906 127.718 122.820 -0.013 0.000 2.015 155 A HA 0.054 4.373 4.320 -0.001 0.000 0.219 155 A C 1.850 179.313 177.584 -0.201 0.000 1.163 155 A CA 1.208 53.285 52.037 0.067 0.000 0.646 155 A CB -0.578 18.601 19.000 0.298 0.000 0.806 155 A HN 0.867 nan 8.150 nan 0.000 0.448 156 L N 0.129 120.997 121.223 -0.592 0.000 2.005 156 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 156 L C 1.800 178.353 176.870 -0.529 0.000 1.072 156 L CA 2.342 56.481 54.840 -1.169 0.000 0.744 156 L CB -0.235 41.264 42.059 -0.933 0.000 0.895 156 L HN 0.589 nan 8.230 nan 0.000 0.433 157 D N -2.795 117.433 120.400 -0.287 0.000 2.363 157 D HA 0.061 4.700 4.640 -0.001 0.000 0.214 157 D C 0.924 177.167 176.300 -0.094 0.000 1.093 157 D CA 0.654 54.557 54.000 -0.161 0.000 0.837 157 D CB 0.756 41.485 40.800 -0.117 0.000 0.948 157 D HN 0.256 nan 8.370 nan 0.000 0.507 158 S N -1.931 113.720 115.700 -0.082 0.000 2.427 158 S HA -0.188 4.282 4.470 -0.001 0.000 0.253 158 S C 0.475 175.071 174.600 -0.006 0.000 1.246 158 S CA 1.015 59.203 58.200 -0.020 0.000 1.421 158 S CB -2.138 61.059 63.200 -0.005 0.000 1.769 158 S HN 0.529 nan 8.310 nan 0.000 0.620 159 T N 3.508 118.045 114.554 -0.028 0.000 2.822 159 T HA 0.216 4.566 4.350 -0.001 0.000 0.288 159 T C 0.886 175.572 174.700 -0.023 0.000 0.991 159 T CA 0.796 62.882 62.100 -0.023 0.000 1.176 159 T CB 0.005 68.853 68.868 -0.034 0.000 0.951 159 T HN 0.481 nan 8.240 nan 0.000 0.526 160 N N 1.035 119.728 118.700 -0.012 0.000 2.900 160 N HA -0.180 4.559 4.740 -0.001 0.000 0.240 160 N C 1.136 176.641 175.510 -0.008 0.000 0.953 160 N CA 0.921 53.957 53.050 -0.023 0.000 0.950 160 N CB -1.609 36.838 38.487 -0.067 0.000 1.102 160 N HN 0.450 nan 8.380 nan 0.000 0.593 161 V N 0.525 120.464 119.914 0.042 0.000 2.270 161 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 161 V C 2.327 178.538 176.094 0.195 0.000 1.043 161 V CA 2.458 64.831 62.300 0.122 0.000 1.014 161 V CB -0.349 31.577 31.823 0.172 0.000 0.645 161 V HN 0.353 nan 8.190 nan 0.000 0.447 162 E N 0.469 120.782 120.200 0.189 0.000 2.077 162 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 162 E C 2.130 178.810 176.600 0.133 0.000 0.989 162 E CA 1.568 58.103 56.400 0.225 0.000 0.800 162 E CB -0.442 29.377 29.700 0.198 0.000 0.746 162 E HN 0.533 nan 8.360 nan 0.000 0.452 163 A N 0.657 123.518 122.820 0.069 0.000 1.933 163 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 163 A C 2.404 179.971 177.584 -0.028 0.000 1.175 163 A CA 1.853 53.904 52.037 0.023 0.000 0.628 163 A CB -0.961 18.041 19.000 0.004 0.000 0.814 163 A HN 0.388 nan 8.150 nan 0.000 0.444 164 A N -0.828 121.942 122.820 -0.082 0.000 1.865 164 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 164 A C 1.993 179.405 177.584 -0.288 0.000 1.191 164 A CA 1.669 53.573 52.037 -0.221 0.000 0.623 164 A CB -0.829 17.973 19.000 -0.330 0.000 0.826 164 A HN 0.478 nan 8.150 nan 0.000 0.444 165 F N -0.504 119.266 119.950 -0.299 0.000 2.113 165 F HA -0.159 4.368 4.527 -0.001 0.000 0.297 165 F C 2.655 178.354 175.800 -0.168 0.000 1.103 165 F CA 1.771 59.535 58.000 -0.394 0.000 1.248 165 F CB -0.528 37.828 39.000 -1.074 0.000 0.999 165 F HN 0.303 nan 8.300 nan 0.000 0.475 166 Q N 0.472 120.327 119.800 0.091 0.000 2.077 166 Q HA -0.194 4.146 4.340 -0.001 0.000 0.206 166 Q C 1.955 177.993 176.000 0.063 0.000 0.989 166 Q CA 2.798 58.661 55.803 0.100 0.000 0.853 166 Q CB -0.822 27.971 28.738 0.091 0.000 0.907 166 Q HN 0.326 nan 8.270 nan 0.000 0.418 167 T N 0.715 115.278 114.554 0.015 0.000 2.674 167 T HA -0.093 4.257 4.350 -0.001 0.000 0.265 167 T C 1.739 176.439 174.700 0.000 0.000 1.039 167 T CA 1.278 63.380 62.100 0.003 0.000 1.150 167 T CB -0.372 68.480 68.868 -0.028 0.000 0.864 167 T HN 0.370 nan 8.240 nan 0.000 0.427 168 I N 0.667 121.213 120.570 -0.040 0.000 2.286 168 I HA -0.121 4.049 4.170 -0.001 0.000 0.248 168 I C 1.963 178.091 176.117 0.018 0.000 1.115 168 I CA 1.203 62.479 61.300 -0.041 0.000 1.392 168 I CB -0.060 37.876 38.000 -0.107 0.000 1.065 168 I HN 0.232 nan 8.210 nan 0.000 0.418 169 L N -0.175 121.106 121.223 0.098 0.000 2.083 169 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 169 L C 2.454 179.460 176.870 0.227 0.000 1.083 169 L CA 1.514 56.489 54.840 0.227 0.000 0.752 169 L CB -0.966 41.272 42.059 0.298 0.000 0.899 169 L HN 0.210 nan 8.230 nan 0.000 0.433 170 T N -0.987 113.658 114.554 0.151 0.000 2.708 170 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 170 T C 1.809 176.585 174.700 0.127 0.000 1.037 170 T CA 1.122 63.315 62.100 0.155 0.000 1.146 170 T CB -0.106 68.823 68.868 0.101 0.000 0.865 170 T HN 0.273 nan 8.240 nan 0.000 0.435 171 E N 0.923 121.153 120.200 0.050 0.000 2.077 171 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 171 E C 2.272 178.836 176.600 -0.060 0.000 0.989 171 E CA 0.808 57.207 56.400 -0.002 0.000 0.800 171 E CB -0.434 29.253 29.700 -0.021 0.000 0.746 171 E HN 0.527 nan 8.360 nan 0.000 0.452 172 I N 0.261 120.758 120.570 -0.122 0.000 2.179 172 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 172 I C 2.509 178.434 176.117 -0.320 0.000 1.088 172 I CA 1.250 62.346 61.300 -0.341 0.000 1.357 172 I CB -0.412 37.179 38.000 -0.681 0.000 1.051 172 I HN 0.058 nan 8.210 nan 0.000 0.409 173 Y N 1.980 122.173 120.300 -0.179 0.000 2.207 173 Y HA -0.213 4.336 4.550 -0.001 0.000 0.287 173 Y C 2.493 178.360 175.900 -0.055 0.000 1.156 173 Y CA 1.592 59.699 58.100 0.013 0.000 1.182 173 Y CB -0.215 38.353 38.460 0.180 0.000 0.979 173 Y HN -0.003 nan 8.280 nan 0.000 0.521 174 R N -0.048 120.394 120.500 -0.098 0.000 2.299 174 R HA 0.105 4.444 4.340 -0.001 0.000 0.197 174 R C 0.937 177.136 176.300 -0.168 0.000 0.971 174 R CA 0.179 56.189 56.100 -0.150 0.000 1.030 174 R CB -0.066 30.229 30.300 -0.008 0.000 0.932 174 R HN 0.327 nan 8.270 nan 0.000 0.477 175 I N 0.000 120.465 120.570 -0.175 0.000 2.984 175 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 175 I CA 0.000 61.213 61.300 -0.144 0.000 1.566 175 I CB 0.000 37.912 38.000 -0.147 0.000 1.214 175 I HN 0.000 nan 8.210 nan 0.000 0.494