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 1o71_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALAGTIIAGA SLTFQVLDKV LEELGKVSRK IAVGIDNESG GTWTALNAYF DATA SEQUENCE RSGTTDVILP EFVPNTKALL YSGRKDTGPV ATGAVAAFAY YMSSGNTLGV DATA SEQUENCE MFSVPFDYNW YSNWWDVKIY SGKRRADQGM YEDLYYGNPY RGDNGWHEKN DATA SEQUENCE LGYGLRMKGI MTSAGEAKMQ IKISR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 L N 0.438 121.668 121.223 0.012 0.000 2.362 2 L HA 0.382 4.724 4.340 0.004 0.000 0.204 2 L C 1.585 178.474 176.870 0.032 0.000 1.060 2 L CA 1.003 55.855 54.840 0.019 0.000 0.827 2 L CB -0.248 41.816 42.059 0.008 0.000 1.027 2 L HN 0.886 nan 8.230 nan 0.000 0.474 3 A N 0.313 123.147 122.820 0.023 0.000 2.450 3 A HA 0.431 4.754 4.320 0.004 0.000 0.255 3 A C 1.181 178.813 177.584 0.079 0.000 1.096 3 A CA 0.641 52.704 52.037 0.043 0.000 0.778 3 A CB -0.196 18.797 19.000 -0.013 0.000 1.031 3 A HN 0.606 nan 8.150 nan 0.000 0.494 4 G N 1.616 110.503 108.800 0.145 0.000 2.141 4 G HA2 -0.127 3.835 3.960 0.004 0.000 0.231 4 G HA3 -0.127 3.835 3.960 0.004 0.000 0.231 4 G C 0.297 175.265 174.900 0.112 0.000 0.984 4 G CA 0.436 45.627 45.100 0.151 0.000 0.660 4 G HN 1.181 nan 8.290 nan 0.000 0.525 5 T N 0.304 114.919 114.554 0.100 0.000 2.916 5 T HA 0.728 5.081 4.350 0.004 0.000 0.292 5 T C 0.196 174.944 174.700 0.081 0.000 1.064 5 T CA -0.016 62.133 62.100 0.082 0.000 1.011 5 T CB 1.771 70.675 68.868 0.059 0.000 1.152 5 T HN 0.978 nan 8.240 nan 0.000 0.510 6 I N 0.794 121.405 120.570 0.070 0.000 2.797 6 I HA 0.857 5.030 4.170 0.004 0.000 0.307 6 I C -0.854 175.286 176.117 0.037 0.000 1.033 6 I CA -1.318 60.015 61.300 0.055 0.000 1.071 6 I CB 1.816 39.849 38.000 0.055 0.000 1.255 6 I HN 0.723 nan 8.210 nan 0.000 0.445 7 I N 0.505 121.090 120.570 0.025 0.000 3.191 7 I HA 0.803 4.976 4.170 0.004 0.000 0.313 7 I C -0.093 176.027 176.117 0.006 0.000 1.193 7 I CA -1.343 59.968 61.300 0.018 0.000 0.968 7 I CB 1.898 39.912 38.000 0.024 0.000 1.262 7 I HN 0.769 nan 8.210 nan 0.000 0.456 8 A N 1.521 124.343 122.820 0.003 0.000 2.548 8 A HA 0.402 4.725 4.320 0.004 0.000 0.247 8 A C 1.390 178.973 177.584 -0.002 0.000 1.067 8 A CA 0.510 52.544 52.037 -0.005 0.000 0.757 8 A CB -0.205 18.793 19.000 -0.003 0.000 0.996 8 A HN 1.148 nan 8.150 nan 0.000 0.504 9 G N 2.090 110.881 108.800 -0.015 0.000 2.507 9 G HA2 -0.092 3.870 3.960 0.004 0.000 0.221 9 G HA3 -0.092 3.870 3.960 0.004 0.000 0.221 9 G C 1.430 176.337 174.900 0.010 0.000 1.119 9 G CA 1.367 46.463 45.100 -0.008 0.000 0.751 9 G HN 1.306 nan 8.290 nan 0.000 0.574 10 A N 0.733 123.555 122.820 0.004 0.000 2.119 10 A HA 0.175 4.497 4.320 0.004 0.000 0.217 10 A C 2.487 180.081 177.584 0.017 0.000 1.153 10 A CA 1.879 53.921 52.037 0.008 0.000 0.692 10 A CB -0.276 18.723 19.000 -0.001 0.000 0.799 10 A HN 0.717 nan 8.150 nan 0.000 0.458 11 S N -1.062 114.650 115.700 0.021 0.000 2.575 11 S HA 0.254 4.727 4.470 0.004 0.000 0.215 11 S C 0.344 174.971 174.600 0.044 0.000 0.966 11 S CA -0.334 57.883 58.200 0.027 0.000 0.911 11 S CB -0.526 62.687 63.200 0.021 0.000 0.780 11 S HN 0.325 nan 8.310 nan 0.000 0.514 12 L N 4.083 125.339 121.223 0.055 0.000 2.433 12 L HA 0.481 4.823 4.340 0.004 0.000 0.275 12 L C 0.029 176.968 176.870 0.116 0.000 1.128 12 L CA 0.767 55.655 54.840 0.080 0.000 0.875 12 L CB 0.144 42.255 42.059 0.088 0.000 1.171 12 L HN 0.471 nan 8.230 nan 0.000 0.463 13 T N 0.906 115.539 114.554 0.132 0.000 2.804 13 T HA 0.384 4.736 4.350 0.004 0.000 0.290 13 T C 0.778 175.644 174.700 0.278 0.000 1.099 13 T CA -0.540 61.677 62.100 0.194 0.000 1.011 13 T CB 0.421 69.369 68.868 0.133 0.000 1.291 13 T HN 0.198 nan 8.240 nan 0.000 0.523 14 F N 0.569 120.542 119.950 0.038 0.000 2.293 14 F HA 0.084 4.614 4.527 0.004 0.000 0.300 14 F C 2.780 178.581 175.800 0.001 0.000 1.086 14 F CA 1.028 59.035 58.000 0.011 0.000 1.375 14 F CB -0.585 38.425 39.000 0.016 0.000 1.045 14 F HN 0.734 nan 8.300 nan 0.000 0.516 15 Q N -0.087 119.818 119.800 0.176 0.000 2.084 15 Q HA -0.157 4.186 4.340 0.004 0.000 0.202 15 Q C 2.257 178.280 176.000 0.040 0.000 0.978 15 Q CA 1.821 57.675 55.803 0.085 0.000 0.844 15 Q CB -0.147 28.634 28.738 0.071 0.000 0.898 15 Q HN 0.234 nan 8.270 nan 0.000 0.426 16 V N 1.084 121.026 119.914 0.047 0.000 2.295 16 V HA -0.283 3.839 4.120 0.004 0.000 0.246 16 V C 2.301 178.388 176.094 -0.013 0.000 1.049 16 V CA 1.576 63.889 62.300 0.022 0.000 1.024 16 V CB -0.476 31.369 31.823 0.036 0.000 0.648 16 V HN 0.410 nan 8.190 nan 0.000 0.447 17 L N -0.258 120.942 121.223 -0.038 0.000 2.141 17 L HA -0.179 4.163 4.340 0.004 0.000 0.209 17 L C 2.241 179.029 176.870 -0.136 0.000 1.094 17 L CA 1.854 56.627 54.840 -0.113 0.000 0.763 17 L CB -0.614 41.315 42.059 -0.217 0.000 0.908 17 L HN 0.402 nan 8.230 nan 0.000 0.437 18 D N 0.249 120.580 120.400 -0.115 0.000 2.144 18 D HA -0.163 4.480 4.640 0.004 0.000 0.200 18 D C 2.139 178.400 176.300 -0.064 0.000 0.978 18 D CA 1.033 54.973 54.000 -0.100 0.000 0.833 18 D CB 0.220 40.985 40.800 -0.058 0.000 0.961 18 D HN 0.116 nan 8.370 nan 0.000 0.470 19 K N -0.326 120.049 120.400 -0.041 0.000 2.211 19 K HA -0.055 4.267 4.320 0.004 0.000 0.203 19 K C 1.960 178.537 176.600 -0.038 0.000 1.050 19 K CA 0.411 56.680 56.287 -0.029 0.000 0.945 19 K CB 0.154 32.646 32.500 -0.014 0.000 0.732 19 K HN 0.090 nan 8.250 nan 0.000 0.451 20 V N 1.748 121.631 119.914 -0.051 0.000 2.427 20 V HA -0.214 3.909 4.120 0.004 0.000 0.248 20 V C 2.115 178.166 176.094 -0.070 0.000 1.051 20 V CA 1.462 63.727 62.300 -0.057 0.000 1.048 20 V CB -0.314 31.469 31.823 -0.066 0.000 0.666 20 V HN 0.275 nan 8.190 nan 0.000 0.456 21 L N -0.252 120.921 121.223 -0.083 0.000 2.046 21 L HA -0.225 4.118 4.340 0.004 0.000 0.208 21 L C 2.571 179.406 176.870 -0.058 0.000 1.077 21 L CA 1.996 56.786 54.840 -0.082 0.000 0.747 21 L CB -0.547 41.456 42.059 -0.093 0.000 0.896 21 L HN 0.415 nan 8.230 nan 0.000 0.432 22 E N 0.325 120.496 120.200 -0.048 0.000 2.077 22 E HA -0.300 4.053 4.350 0.004 0.000 0.193 22 E C 2.093 178.673 176.600 -0.033 0.000 0.989 22 E CA 1.370 57.750 56.400 -0.034 0.000 0.800 22 E CB 0.028 29.712 29.700 -0.027 0.000 0.746 22 E HN 0.459 nan 8.360 nan 0.000 0.452 23 E N 0.407 120.586 120.200 -0.036 0.000 2.160 23 E HA -0.206 4.146 4.350 0.004 0.000 0.195 23 E C 2.051 178.627 176.600 -0.040 0.000 0.991 23 E CA 0.814 57.194 56.400 -0.034 0.000 0.810 23 E CB -0.093 29.587 29.700 -0.033 0.000 0.742 23 E HN 0.339 nan 8.360 nan 0.000 0.466 24 L N 0.162 121.355 121.223 -0.050 0.000 2.456 24 L HA 0.035 4.378 4.340 0.004 0.000 0.224 24 L C 1.248 178.094 176.870 -0.041 0.000 1.148 24 L CA 0.451 55.258 54.840 -0.054 0.000 0.825 24 L CB -0.584 41.436 42.059 -0.064 0.000 0.937 24 L HN 0.404 nan 8.230 nan 0.000 0.450 25 G N 0.209 108.990 108.800 -0.033 0.000 2.760 25 G HA2 -0.211 3.751 3.960 0.004 0.000 0.246 25 G HA3 -0.211 3.751 3.960 0.004 0.000 0.246 25 G C -0.614 174.275 174.900 -0.019 0.000 1.359 25 G CA -0.829 44.256 45.100 -0.024 0.000 0.861 25 G HN 0.037 nan 8.290 nan 0.000 0.541 26 K N 0.164 120.557 120.400 -0.012 0.000 2.206 26 K HA 0.542 4.865 4.320 0.004 0.000 0.268 26 K C -0.187 176.415 176.600 0.003 0.000 1.111 26 K CA -0.266 56.019 56.287 -0.004 0.000 0.955 26 K CB 0.867 33.367 32.500 -0.001 0.000 1.406 26 K HN 1.020 nan 8.250 nan 0.000 0.427 27 V N 1.673 121.592 119.914 0.008 0.000 2.709 27 V HA 0.142 4.265 4.120 0.004 0.000 0.308 27 V C 1.278 177.397 176.094 0.041 0.000 1.062 27 V CA -0.397 61.916 62.300 0.023 0.000 0.901 27 V CB 2.117 33.948 31.823 0.013 0.000 1.003 27 V HN 0.787 nan 8.190 nan 0.000 0.425 28 S N 5.690 121.432 115.700 0.071 0.000 2.469 28 S HA 0.135 4.608 4.470 0.004 0.000 0.238 28 S C 0.693 175.357 174.600 0.107 0.000 0.998 28 S CA 0.507 58.762 58.200 0.092 0.000 0.957 28 S CB -0.108 63.174 63.200 0.136 0.000 0.764 28 S HN 0.682 nan 8.310 nan 0.000 0.514 29 R N 1.454 122.019 120.500 0.109 0.000 2.510 29 R HA 0.479 4.822 4.340 0.004 0.000 0.294 29 R C -0.947 175.401 176.300 0.079 0.000 1.056 29 R CA -0.296 55.876 56.100 0.119 0.000 0.918 29 R CB 1.814 32.216 30.300 0.171 0.000 1.187 29 R HN 0.661 nan 8.270 nan 0.000 0.437 30 K N 1.697 122.122 120.400 0.042 0.000 2.533 30 K HA 0.620 4.943 4.320 0.004 0.000 0.284 30 K C -1.121 175.435 176.600 -0.073 0.000 1.025 30 K CA -0.944 55.337 56.287 -0.009 0.000 0.900 30 K CB 2.478 34.959 32.500 -0.031 0.000 1.519 30 K HN 0.377 nan 8.250 nan 0.000 0.432 31 I N 0.112 120.586 120.570 -0.160 0.000 2.692 31 I HA 0.558 4.730 4.170 0.004 0.000 0.293 31 I C -1.783 174.166 176.117 -0.280 0.000 1.200 31 I CA -0.672 60.464 61.300 -0.272 0.000 1.036 31 I CB 2.279 39.976 38.000 -0.505 0.000 1.258 31 I HN 0.957 nan 8.210 nan 0.000 0.421 32 A N 7.126 129.797 122.820 -0.248 0.000 2.303 32 A HA 0.782 5.105 4.320 0.004 0.000 0.320 32 A C -1.358 176.119 177.584 -0.178 0.000 1.192 32 A CA -0.447 51.474 52.037 -0.194 0.000 0.821 32 A CB 1.383 20.277 19.000 -0.177 0.000 1.188 32 A HN 0.427 nan 8.150 nan 0.000 0.492 33 V N 1.521 121.387 119.914 -0.081 0.000 2.540 33 V HA 0.800 4.922 4.120 0.004 0.000 0.302 33 V C 0.522 176.664 176.094 0.079 0.000 1.035 33 V CA -0.174 62.138 62.300 0.020 0.000 0.873 33 V CB 1.910 33.845 31.823 0.187 0.000 0.992 33 V HN 1.197 nan 8.190 nan 0.000 0.428 34 G N 4.313 113.155 108.800 0.071 0.000 2.683 34 G HA2 0.759 4.722 3.960 0.004 0.000 0.299 34 G HA3 0.759 4.722 3.960 0.004 0.000 0.299 34 G C -1.181 173.801 174.900 0.137 0.000 1.432 34 G CA -0.406 44.751 45.100 0.095 0.000 0.978 34 G HN 0.601 nan 8.290 nan 0.000 0.513 35 I N 2.171 122.842 120.570 0.169 0.000 2.410 35 I HA 0.202 4.375 4.170 0.004 0.000 0.286 35 I C -1.131 175.093 176.117 0.178 0.000 1.009 35 I CA -0.770 60.662 61.300 0.220 0.000 1.111 35 I CB 2.216 40.402 38.000 0.310 0.000 1.262 35 I HN 0.364 nan 8.210 nan 0.000 0.443 36 D N 5.685 126.180 120.400 0.158 0.000 2.295 36 D HA 0.085 4.727 4.640 0.004 0.000 0.248 36 D C -0.247 176.071 176.300 0.030 0.000 1.154 36 D CA -0.100 53.942 54.000 0.069 0.000 0.857 36 D CB 0.784 41.631 40.800 0.078 0.000 1.117 36 D HN 0.350 nan 8.370 nan 0.000 0.468 37 N N 3.376 121.937 118.700 -0.231 0.000 2.420 37 N HA 0.125 4.868 4.740 0.004 0.000 0.249 37 N C -0.773 174.569 175.510 -0.280 0.000 1.033 37 N CA -0.082 52.641 53.050 -0.546 0.000 0.944 37 N CB 0.634 38.242 38.487 -1.465 0.000 1.113 37 N HN 0.288 nan 8.380 nan 0.000 0.502 38 E N 1.589 121.737 120.200 -0.087 0.000 3.306 38 E HA 0.043 4.396 4.350 0.004 0.000 0.197 38 E C 0.269 176.887 176.600 0.029 0.000 0.980 38 E CA 0.046 56.425 56.400 -0.035 0.000 1.259 38 E CB -0.068 29.638 29.700 0.010 0.000 1.112 38 E HN 0.673 nan 8.360 nan 0.000 0.458 39 S N -0.569 115.162 115.700 0.052 0.000 2.603 39 S HA 0.161 4.634 4.470 0.004 0.000 0.220 39 S C 1.564 176.218 174.600 0.090 0.000 0.967 39 S CA 0.511 58.803 58.200 0.152 0.000 0.920 39 S CB 0.029 63.452 63.200 0.373 0.000 0.773 39 S HN 0.333 nan 8.310 nan 0.000 0.529 40 G N -0.367 108.445 108.800 0.020 0.000 2.143 40 G HA2 0.076 4.039 3.960 0.004 0.000 0.248 40 G HA3 0.076 4.039 3.960 0.004 0.000 0.248 40 G C 0.319 175.229 174.900 0.017 0.000 0.991 40 G CA -0.124 44.985 45.100 0.015 0.000 0.689 40 G HN 1.430 nan 8.290 nan 0.000 0.522 41 G N -2.087 106.713 108.800 0.000 0.000 2.623 41 G HA2 0.712 4.674 3.960 0.004 0.000 0.290 41 G HA3 0.712 4.674 3.960 0.004 0.000 0.290 41 G C -0.557 174.308 174.900 -0.057 0.000 1.437 41 G CA 0.421 45.533 45.100 0.020 0.000 0.798 41 G HN 0.643 nan 8.290 nan 0.000 0.488 42 T N 0.833 115.399 114.554 0.021 0.000 2.904 42 T HA 0.527 4.880 4.350 0.004 0.000 0.290 42 T C -0.897 173.968 174.700 0.275 0.000 1.018 42 T CA 0.185 62.304 62.100 0.032 0.000 1.075 42 T CB 0.599 69.535 68.868 0.113 0.000 0.986 42 T HN 0.352 nan 8.240 nan 0.000 0.523 43 W N 0.844 122.244 121.300 0.167 0.000 2.761 43 W HA 0.530 5.192 4.660 0.004 0.000 0.340 43 W C -0.308 176.416 176.519 0.340 0.000 1.072 43 W CA -0.970 56.510 57.345 0.224 0.000 1.215 43 W CB 0.742 30.311 29.460 0.182 0.000 1.420 43 W HN 0.410 nan 8.180 nan 0.000 0.519 44 T N 1.651 116.546 114.554 0.569 0.000 2.848 44 T HA 0.600 4.953 4.350 0.004 0.000 0.285 44 T C 0.014 174.795 174.700 0.134 0.000 0.995 44 T CA -0.509 61.768 62.100 0.294 0.000 0.970 44 T CB 1.705 70.696 68.868 0.204 0.000 0.976 44 T HN 0.474 nan 8.240 nan 0.000 0.441 45 A N 2.762 125.481 122.820 -0.168 0.000 2.498 45 A HA 0.452 4.774 4.320 0.004 0.000 0.239 45 A C 0.582 177.952 177.584 -0.357 0.000 1.068 45 A CA -0.068 51.575 52.037 -0.657 0.000 0.766 45 A CB 0.021 18.661 19.000 -0.600 0.000 1.003 45 A HN 0.746 nan 8.150 nan 0.000 0.497 46 L N 1.366 122.379 121.223 -0.349 0.000 2.546 46 L HA 0.339 4.681 4.340 0.004 0.000 0.185 46 L C 0.988 177.764 176.870 -0.156 0.000 1.247 46 L CA 1.698 56.432 54.840 -0.177 0.000 0.848 46 L CB -0.446 41.552 42.059 -0.102 0.000 1.133 46 L HN 1.020 nan 8.230 nan 0.000 0.504 47 N N -1.275 117.354 118.700 -0.118 0.000 3.308 47 N HA 0.493 5.235 4.740 0.004 0.000 0.276 47 N C -1.604 173.937 175.510 0.051 0.000 1.533 47 N CA -0.059 52.968 53.050 -0.040 0.000 0.878 47 N CB 1.500 39.987 38.487 0.000 0.000 1.566 47 N HN 0.145 nan 8.380 nan 0.000 0.546 48 A N -0.285 122.619 122.820 0.140 0.000 2.398 48 A HA 0.560 4.882 4.320 0.004 0.000 0.301 48 A C -2.214 175.543 177.584 0.288 0.000 1.041 48 A CA -0.600 51.591 52.037 0.256 0.000 0.711 48 A CB 0.895 20.114 19.000 0.365 0.000 1.240 48 A HN 0.677 nan 8.150 nan 0.000 0.420 49 Y N 2.952 123.307 120.300 0.091 0.000 2.587 49 Y HA 0.651 5.203 4.550 0.004 0.000 0.328 49 Y C -1.605 174.287 175.900 -0.013 0.000 0.980 49 Y CA -1.584 56.549 58.100 0.056 0.000 1.272 49 Y CB 0.271 38.725 38.460 -0.010 0.000 1.094 49 Y HN 0.490 nan 8.280 nan 0.000 0.503 50 F N 6.283 125.930 119.950 -0.505 0.000 2.444 50 F HA 0.353 4.882 4.527 0.004 0.000 0.360 50 F C 1.487 176.793 175.800 -0.823 0.000 1.106 50 F CA 0.035 57.727 58.000 -0.514 0.000 1.170 50 F CB 1.147 40.013 39.000 -0.223 0.000 1.113 50 F HN 0.598 nan 8.300 nan 0.000 0.521 51 R N 0.873 120.927 120.500 -0.744 0.000 2.100 51 R HA 0.150 4.493 4.340 0.004 0.000 0.220 51 R C -0.249 175.868 176.300 -0.304 0.000 1.091 51 R CA 0.759 56.468 56.100 -0.651 0.000 0.986 51 R CB 0.314 30.152 30.300 -0.769 0.000 0.888 51 R HN 0.574 nan 8.270 nan 0.000 0.444 52 S N -0.824 114.771 115.700 -0.175 0.000 2.548 52 S HA 0.634 5.106 4.470 0.004 0.000 0.276 52 S C -0.753 173.919 174.600 0.119 0.000 1.129 52 S CA -0.379 57.793 58.200 -0.046 0.000 0.931 52 S CB 1.959 65.124 63.200 -0.059 0.000 1.068 52 S HN 0.680 nan 8.310 nan 0.000 0.480 53 G N 1.412 110.257 108.800 0.076 0.000 2.660 53 G HA2 0.115 4.077 3.960 0.004 0.000 0.215 53 G HA3 0.115 4.077 3.960 0.004 0.000 0.215 53 G C -0.281 174.595 174.900 -0.040 0.000 1.345 53 G CA -0.002 45.152 45.100 0.090 0.000 0.877 53 G HN 1.103 nan 8.290 nan 0.000 0.549 54 T N -2.428 111.978 114.554 -0.246 0.000 2.671 54 T HA 0.765 5.118 4.350 0.004 0.000 0.300 54 T C -0.680 173.531 174.700 -0.815 0.000 1.238 54 T CA 1.074 62.753 62.100 -0.701 0.000 1.020 54 T CB 1.645 70.292 68.868 -0.367 0.000 1.503 54 T HN 1.896 nan 8.240 nan 0.000 0.497 55 T N -0.104 113.997 114.554 -0.756 0.000 2.900 55 T HA 0.510 4.862 4.350 0.004 0.000 0.303 55 T C -0.903 173.635 174.700 -0.271 0.000 1.142 55 T CA -0.529 61.292 62.100 -0.465 0.000 1.007 55 T CB 1.488 70.084 68.868 -0.453 0.000 1.156 55 T HN 0.584 nan 8.240 nan 0.000 0.490 56 D N 1.585 121.874 120.400 -0.186 0.000 2.398 56 D HA 0.206 4.848 4.640 0.004 0.000 0.210 56 D C 0.789 177.047 176.300 -0.071 0.000 1.094 56 D CA 0.369 54.300 54.000 -0.115 0.000 0.839 56 D CB 0.899 41.643 40.800 -0.094 0.000 0.963 56 D HN 0.463 nan 8.370 nan 0.000 0.506 57 V N -1.528 118.348 119.914 -0.063 0.000 3.126 57 V HA 0.634 4.757 4.120 0.004 0.000 0.314 57 V C -0.621 175.538 176.094 0.109 0.000 1.138 57 V CA -1.179 61.131 62.300 0.016 0.000 1.034 57 V CB 2.499 34.337 31.823 0.025 0.000 1.075 57 V HN -0.183 nan 8.190 nan 0.000 0.442 58 I N 1.065 121.717 120.570 0.137 0.000 2.525 58 I HA 0.515 4.688 4.170 0.004 0.000 0.301 58 I C -0.155 176.069 176.117 0.179 0.000 0.992 58 I CA -1.344 60.048 61.300 0.153 0.000 1.162 58 I CB 1.457 39.497 38.000 0.067 0.000 1.332 58 I HN 0.771 nan 8.210 nan 0.000 0.458 59 L N 8.445 129.709 121.223 0.068 0.000 2.584 59 L HA 0.134 4.476 4.340 0.004 0.000 0.272 59 L C -1.932 174.933 176.870 -0.009 0.000 1.195 59 L CA -1.301 53.451 54.840 -0.145 0.000 0.920 59 L CB -0.282 41.563 42.059 -0.357 0.000 1.173 59 L HN 0.489 nan 8.230 nan 0.000 0.489 60 P HA -0.090 nan 4.420 nan 0.000 0.256 60 P C 0.466 177.855 177.300 0.148 0.000 1.173 60 P CA 0.395 63.586 63.100 0.152 0.000 0.768 60 P CB 0.510 32.327 31.700 0.195 0.000 0.758 61 E N 2.726 122.935 120.200 0.015 0.000 2.110 61 E HA -0.121 4.231 4.350 0.004 0.000 0.193 61 E C -0.206 176.211 176.600 -0.305 0.000 0.988 61 E CA 0.947 57.208 56.400 -0.231 0.000 0.804 61 E CB 0.047 29.504 29.700 -0.406 0.000 0.745 61 E HN 0.395 nan 8.360 nan 0.000 0.458 62 F N -0.379 119.688 119.950 0.194 0.000 2.507 62 F HA 0.386 4.916 4.527 0.004 0.000 0.325 62 F C -0.754 175.141 175.800 0.159 0.000 1.116 62 F CA -1.091 57.025 58.000 0.192 0.000 0.930 62 F CB 2.125 41.196 39.000 0.117 0.000 1.146 62 F HN -0.367 nan 8.300 nan 0.000 0.447 63 V N 4.202 124.314 119.914 0.329 0.000 2.385 63 V HA 0.339 4.461 4.120 0.004 0.000 0.277 63 V C -2.473 173.565 176.094 -0.092 0.000 1.012 63 V CA -1.891 60.456 62.300 0.079 0.000 0.832 63 V CB 1.226 33.042 31.823 -0.012 0.000 1.028 63 V HN 0.471 nan 8.190 nan 0.000 0.436 64 P HA 0.114 nan 4.420 nan 0.000 0.274 64 P C 0.036 177.198 177.300 -0.229 0.000 1.237 64 P CA -0.336 62.693 63.100 -0.118 0.000 0.793 64 P CB 0.553 32.217 31.700 -0.059 0.000 0.977 65 N N 1.305 119.879 118.700 -0.210 0.000 2.412 65 N HA -0.043 4.699 4.740 0.004 0.000 0.254 65 N C 0.374 175.791 175.510 -0.155 0.000 1.232 65 N CA 1.663 54.584 53.050 -0.215 0.000 0.880 65 N CB 0.058 38.467 38.487 -0.130 0.000 1.076 65 N HN 0.755 nan 8.380 nan 0.000 0.458 66 T N -1.146 113.316 114.554 -0.153 0.000 5.686 66 T HA -0.149 4.204 4.350 0.004 0.000 0.270 66 T C -0.586 174.058 174.700 -0.094 0.000 2.203 66 T CA 0.807 62.849 62.100 -0.097 0.000 3.730 66 T CB -1.274 67.556 68.868 -0.064 0.000 0.770 66 T HN 0.537 nan 8.240 nan 0.000 1.144 67 K N 1.066 121.381 120.400 -0.140 0.000 2.208 67 K HA 0.910 5.232 4.320 0.004 0.000 0.247 67 K C -0.108 176.421 176.600 -0.118 0.000 0.953 67 K CA -0.070 56.154 56.287 -0.106 0.000 0.837 67 K CB 2.144 34.588 32.500 -0.094 0.000 1.131 67 K HN 0.558 nan 8.250 nan 0.000 0.431 68 A N 2.303 125.093 122.820 -0.048 0.000 2.331 68 A HA 0.588 4.911 4.320 0.004 0.000 0.320 68 A C -0.533 177.061 177.584 0.016 0.000 1.138 68 A CA -0.846 51.185 52.037 -0.011 0.000 0.790 68 A CB 0.388 19.404 19.000 0.027 0.000 1.206 68 A HN 0.639 nan 8.150 nan 0.000 0.470 69 L N 0.772 122.017 121.223 0.036 0.000 2.357 69 L HA 0.875 5.218 4.340 0.004 0.000 0.273 69 L C -1.006 175.921 176.870 0.095 0.000 1.080 69 L CA -0.495 54.382 54.840 0.063 0.000 0.803 69 L CB 0.534 42.615 42.059 0.038 0.000 1.174 69 L HN 0.381 nan 8.230 nan 0.000 0.443 70 L N 4.029 125.317 121.223 0.109 0.000 2.341 70 L HA 0.634 4.977 4.340 0.004 0.000 0.278 70 L C -0.690 176.298 176.870 0.197 0.000 1.005 70 L CA -0.107 54.803 54.840 0.118 0.000 0.818 70 L CB 1.337 43.442 42.059 0.076 0.000 1.259 70 L HN 0.733 nan 8.230 nan 0.000 0.418 71 Y N 1.318 121.613 120.300 -0.008 0.000 2.689 71 Y HA 0.795 5.348 4.550 0.005 0.000 0.333 71 Y C -0.643 175.239 175.900 -0.030 0.000 1.190 71 Y CA -0.813 57.269 58.100 -0.029 0.000 1.063 71 Y CB 2.239 40.634 38.460 -0.108 0.000 1.294 71 Y HN 0.665 nan 8.280 nan 0.000 0.466 72 S N 0.563 115.906 115.700 -0.595 0.000 2.587 72 S HA 0.923 5.395 4.470 0.004 0.000 0.269 72 S C -0.950 173.402 174.600 -0.413 0.000 1.154 72 S CA -0.297 57.659 58.200 -0.406 0.000 0.824 72 S CB 1.521 64.582 63.200 -0.231 0.000 1.118 72 S HN 1.496 nan 8.310 nan 0.000 0.462 73 G N 0.096 108.792 108.800 -0.173 0.000 2.646 73 G HA2 0.816 4.779 3.960 0.004 0.000 0.291 73 G HA3 0.816 4.779 3.960 0.004 0.000 0.291 73 G C -1.531 173.398 174.900 0.048 0.000 1.445 73 G CA -0.845 44.303 45.100 0.081 0.000 0.814 73 G HN 1.160 nan 8.290 nan 0.000 0.495 74 R N -1.083 119.474 120.500 0.095 0.000 2.741 74 R HA 0.579 4.922 4.340 0.004 0.000 0.274 74 R C -0.632 175.717 176.300 0.082 0.000 1.029 74 R CA -1.158 54.981 56.100 0.064 0.000 0.880 74 R CB 1.139 31.437 30.300 -0.004 0.000 1.264 74 R HN 0.719 nan 8.270 nan 0.000 0.465 75 K N 0.798 121.243 120.400 0.075 0.000 2.138 75 K HA 0.180 4.502 4.320 0.004 0.000 0.251 75 K C -0.832 175.771 176.600 0.005 0.000 1.015 75 K CA -0.597 55.724 56.287 0.058 0.000 0.917 75 K CB 0.476 33.023 32.500 0.077 0.000 1.021 75 K HN 0.402 nan 8.250 nan 0.000 0.485 76 D N 2.131 122.519 120.400 -0.020 0.000 2.399 76 D HA -0.008 4.634 4.640 0.004 0.000 0.241 76 D C 0.060 176.340 176.300 -0.033 0.000 1.133 76 D CA 0.199 54.173 54.000 -0.043 0.000 0.890 76 D CB 0.993 41.760 40.800 -0.055 0.000 1.201 76 D HN 0.683 nan 8.370 nan 0.000 0.432 77 T N -1.301 113.232 114.554 -0.035 0.000 2.868 77 T HA 0.548 4.901 4.350 0.004 0.000 0.292 77 T C 0.713 175.395 174.700 -0.030 0.000 1.028 77 T CA -0.087 61.999 62.100 -0.024 0.000 1.059 77 T CB 1.433 70.287 68.868 -0.024 0.000 0.991 77 T HN 0.696 nan 8.240 nan 0.000 0.531 78 G N 1.702 110.488 108.800 -0.023 0.000 2.434 78 G HA2 0.082 4.045 3.960 0.004 0.000 0.671 78 G HA3 0.082 4.045 3.960 0.004 0.000 0.671 78 G C -2.733 172.144 174.900 -0.039 0.000 1.280 78 G CA -0.592 44.490 45.100 -0.029 0.000 0.975 78 G HN 0.795 nan 8.290 nan 0.000 0.510 79 P HA 0.382 nan 4.420 nan 0.000 0.225 79 P C 0.019 177.257 177.300 -0.103 0.000 1.768 79 P CA 0.355 63.420 63.100 -0.058 0.000 0.943 79 P CB -0.346 31.330 31.700 -0.040 0.000 1.936 80 V N -1.822 118.004 119.914 -0.146 0.000 2.531 80 V HA 0.766 4.888 4.120 0.004 0.000 0.301 80 V C 0.208 176.069 176.094 -0.389 0.000 1.034 80 V CA -1.369 60.807 62.300 -0.206 0.000 0.865 80 V CB 1.661 33.397 31.823 -0.146 0.000 0.995 80 V HN 0.152 nan 8.190 nan 0.000 0.424 81 A N 4.017 126.495 122.820 -0.571 0.000 3.056 81 A HA 0.668 4.991 4.320 0.004 0.000 0.274 81 A C 0.720 177.836 177.584 -0.780 0.000 1.661 81 A CA 0.388 51.661 52.037 -1.274 0.000 1.363 81 A CB -1.071 17.252 19.000 -1.128 0.000 1.139 81 A HN 1.387 nan 8.150 nan 0.000 0.598 82 T N -1.933 112.344 114.554 -0.462 0.000 2.907 82 T HA 0.829 5.181 4.350 0.004 0.000 0.290 82 T C 0.319 175.050 174.700 0.053 0.000 1.066 82 T CA -0.146 61.875 62.100 -0.131 0.000 1.012 82 T CB 1.846 70.652 68.868 -0.103 0.000 1.184 82 T HN 0.665 nan 8.240 nan 0.000 0.522 83 G N -0.556 108.294 108.800 0.084 0.000 3.107 83 G HA2 0.703 4.666 3.960 0.004 0.000 0.232 83 G HA3 0.703 4.666 3.960 0.004 0.000 0.232 83 G C -1.049 173.935 174.900 0.139 0.000 1.339 83 G CA -0.779 44.403 45.100 0.136 0.000 1.033 83 G HN 1.154 nan 8.290 nan 0.000 0.567 84 A N -0.343 122.598 122.820 0.202 0.000 2.293 84 A HA 0.659 4.982 4.320 0.004 0.000 0.312 84 A C -0.984 176.827 177.584 0.378 0.000 1.309 84 A CA -0.415 51.816 52.037 0.323 0.000 0.839 84 A CB 0.922 20.129 19.000 0.345 0.000 1.155 84 A HN 0.883 nan 8.150 nan 0.000 0.501 85 V N 1.347 121.354 119.914 0.156 0.000 2.577 85 V HA 0.896 5.019 4.120 0.004 0.000 0.303 85 V C 0.179 175.945 176.094 -0.547 0.000 1.042 85 V CA 0.067 62.296 62.300 -0.118 0.000 0.872 85 V CB 1.216 32.938 31.823 -0.170 0.000 0.998 85 V HN 1.473 nan 8.190 nan 0.000 0.423 86 A N 3.427 125.659 122.820 -0.980 0.000 2.586 86 A HA 1.021 5.344 4.320 0.004 0.000 0.290 86 A C -1.107 176.074 177.584 -0.671 0.000 1.086 86 A CA -0.167 51.228 52.037 -1.069 0.000 0.665 86 A CB 1.805 19.695 19.000 -1.850 0.000 1.279 86 A HN 1.867 nan 8.150 nan 0.000 0.423 87 A N 0.323 122.973 122.820 -0.282 0.000 2.398 87 A HA 0.874 5.197 4.320 0.004 0.000 0.301 87 A C -0.880 176.736 177.584 0.053 0.000 1.041 87 A CA -0.397 51.596 52.037 -0.074 0.000 0.711 87 A CB 0.514 19.578 19.000 0.107 0.000 1.240 87 A HN 1.999 nan 8.150 nan 0.000 0.420 88 F N 0.212 120.160 119.950 -0.004 0.000 2.588 88 F HA 0.939 5.468 4.527 0.004 0.000 0.314 88 F C -0.201 175.613 175.800 0.024 0.000 1.069 88 F CA -1.077 56.927 58.000 0.007 0.000 0.931 88 F CB 1.671 40.677 39.000 0.010 0.000 1.260 88 F HN 0.830 nan 8.300 nan 0.000 0.465 89 A N 1.748 124.669 122.820 0.169 0.000 2.435 89 A HA 0.788 5.110 4.320 0.004 0.000 0.304 89 A C -2.371 175.228 177.584 0.025 0.000 1.064 89 A CA -0.703 51.380 52.037 0.076 0.000 0.727 89 A CB 1.077 20.067 19.000 -0.017 0.000 1.284 89 A HN 0.802 nan 8.150 nan 0.000 0.415 90 Y N 0.033 120.341 120.300 0.012 0.000 2.409 90 Y HA 0.468 5.021 4.550 0.004 0.000 0.343 90 Y C -0.617 175.281 175.900 -0.003 0.000 0.973 90 Y CA -0.209 57.902 58.100 0.017 0.000 1.064 90 Y CB 1.872 40.304 38.460 -0.048 0.000 1.207 90 Y HN 0.696 nan 8.280 nan 0.000 0.452 91 Y N 4.640 124.986 120.300 0.076 0.000 2.359 91 Y HA 0.421 4.973 4.550 0.004 0.000 0.334 91 Y C -0.395 175.581 175.900 0.126 0.000 1.058 91 Y CA -0.868 57.266 58.100 0.056 0.000 1.244 91 Y CB 0.473 38.962 38.460 0.049 0.000 1.187 91 Y HN 0.545 nan 8.280 nan 0.000 0.510 92 M N 4.102 123.445 119.600 -0.429 0.000 2.342 92 M HA 0.175 4.657 4.480 0.004 0.000 0.332 92 M C 1.328 177.475 176.300 -0.255 0.000 1.166 92 M CA -0.314 54.873 55.300 -0.189 0.000 1.086 92 M CB 1.639 34.127 32.600 -0.187 0.000 1.541 92 M HN 0.789 nan 8.290 nan 0.000 0.462 93 S N -0.638 115.090 115.700 0.046 0.000 2.507 93 S HA -0.099 4.373 4.470 0.004 0.000 0.235 93 S C 1.450 176.047 174.600 -0.005 0.000 0.988 93 S CA 1.124 59.349 58.200 0.043 0.000 0.944 93 S CB -0.589 62.678 63.200 0.111 0.000 0.762 93 S HN 0.828 nan 8.310 nan 0.000 0.526 94 S N 0.051 115.727 115.700 -0.039 0.000 2.558 94 S HA 0.465 4.938 4.470 0.004 0.000 0.217 94 S C 1.575 176.140 174.600 -0.058 0.000 0.975 94 S CA 0.399 58.592 58.200 -0.012 0.000 0.912 94 S CB -0.436 62.780 63.200 0.026 0.000 0.776 94 S HN 1.416 nan 8.310 nan 0.000 0.526 95 G N 0.961 109.627 108.800 -0.224 0.000 2.175 95 G HA2 -0.201 3.762 3.960 0.004 0.000 0.244 95 G HA3 -0.201 3.762 3.960 0.004 0.000 0.244 95 G C -0.121 174.653 174.900 -0.210 0.000 0.982 95 G CA -0.043 44.929 45.100 -0.214 0.000 0.641 95 G HN 0.527 nan 8.290 nan 0.000 0.527 96 N N -0.085 118.445 118.700 -0.284 0.000 2.483 96 N HA 0.650 5.393 4.740 0.004 0.000 0.285 96 N C -0.567 174.813 175.510 -0.217 0.000 1.210 96 N CA -0.001 52.925 53.050 -0.207 0.000 0.931 96 N CB 1.316 39.596 38.487 -0.347 0.000 1.220 96 N HN 0.070 nan 8.380 nan 0.000 0.542 97 T N 1.249 115.754 114.554 -0.081 0.000 2.794 97 T HA 0.284 4.637 4.350 0.004 0.000 0.280 97 T C -0.182 174.492 174.700 -0.043 0.000 0.987 97 T CA -0.565 61.530 62.100 -0.009 0.000 0.993 97 T CB 0.985 69.913 68.868 0.099 0.000 0.939 97 T HN 0.144 nan 8.240 nan 0.000 0.449 98 L N 3.639 124.788 121.223 -0.124 0.000 2.265 98 L HA 0.680 5.022 4.340 0.004 0.000 0.288 98 L C 0.210 177.057 176.870 -0.038 0.000 1.058 98 L CA -0.094 54.643 54.840 -0.173 0.000 0.809 98 L CB 0.358 42.143 42.059 -0.457 0.000 1.179 98 L HN 0.809 nan 8.230 nan 0.000 0.429 99 G N 4.983 113.818 108.800 0.058 0.000 2.416 99 G HA2 0.581 4.544 3.960 0.004 0.000 0.324 99 G HA3 0.581 4.544 3.960 0.004 0.000 0.324 99 G C -1.294 173.566 174.900 -0.065 0.000 1.194 99 G CA -0.294 44.841 45.100 0.059 0.000 0.922 99 G HN 0.460 nan 8.290 nan 0.000 0.467 100 V N 3.894 123.622 119.914 -0.310 0.000 2.656 100 V HA 0.687 4.810 4.120 0.004 0.000 0.307 100 V C -0.185 175.720 176.094 -0.315 0.000 1.051 100 V CA -0.932 61.140 62.300 -0.379 0.000 0.893 100 V CB 1.932 33.256 31.823 -0.831 0.000 0.999 100 V HN 0.787 nan 8.190 nan 0.000 0.426 101 M N 6.214 125.797 119.600 -0.029 0.000 2.393 101 M HA 0.683 5.166 4.480 0.004 0.000 0.299 101 M C -2.171 174.290 176.300 0.268 0.000 1.103 101 M CA -0.603 54.717 55.300 0.033 0.000 0.910 101 M CB 2.027 34.670 32.600 0.072 0.000 1.659 101 M HN 0.717 nan 8.290 nan 0.000 0.445 102 F N 1.371 121.470 119.950 0.248 0.000 2.578 102 F HA 0.791 5.320 4.527 0.004 0.000 0.311 102 F C -1.120 174.848 175.800 0.280 0.000 1.094 102 F CA -1.070 57.104 58.000 0.291 0.000 0.923 102 F CB 1.525 40.664 39.000 0.232 0.000 1.230 102 F HN 0.522 nan 8.300 nan 0.000 0.450 103 S N 2.582 118.647 115.700 0.608 0.000 2.756 103 S HA 0.687 5.160 4.470 0.004 0.000 0.303 103 S C -1.772 173.099 174.600 0.452 0.000 1.135 103 S CA -0.450 58.049 58.200 0.497 0.000 1.066 103 S CB 1.048 64.600 63.200 0.587 0.000 1.008 103 S HN 0.670 nan 8.310 nan 0.000 0.482 104 V N 8.284 128.423 119.914 0.376 0.000 2.266 104 V HA 0.458 4.581 4.120 0.004 0.000 0.271 104 V C -2.037 174.161 176.094 0.173 0.000 1.032 104 V CA -1.652 60.818 62.300 0.283 0.000 0.806 104 V CB 1.118 33.086 31.823 0.241 0.000 1.052 104 V HN 0.707 nan 8.190 nan 0.000 0.449 105 P HA 0.116 nan 4.420 nan 0.000 0.274 105 P C 0.524 177.709 177.300 -0.191 0.000 1.237 105 P CA -0.254 62.825 63.100 -0.035 0.000 0.793 105 P CB 1.380 33.062 31.700 -0.031 0.000 0.977 106 F N 0.908 120.753 119.950 -0.176 0.000 2.293 106 F HA 0.072 4.602 4.527 0.004 0.000 0.297 106 F C 0.753 176.441 175.800 -0.187 0.000 1.089 106 F CA 0.802 58.713 58.000 -0.148 0.000 1.377 106 F CB 0.176 39.145 39.000 -0.051 0.000 1.051 106 F HN 0.150 nan 8.300 nan 0.000 0.511 107 D N -0.087 120.253 120.400 -0.100 0.000 2.485 107 D HA 0.027 4.670 4.640 0.004 0.000 0.229 107 D C -0.200 176.087 176.300 -0.022 0.000 1.101 107 D CA -0.309 53.654 54.000 -0.061 0.000 0.906 107 D CB 0.179 41.103 40.800 0.207 0.000 1.019 107 D HN 0.191 nan 8.370 nan 0.000 0.516 108 Y N 1.888 122.238 120.300 0.083 0.000 2.529 108 Y HA 0.002 4.555 4.550 0.004 0.000 0.290 108 Y C 1.999 177.972 175.900 0.123 0.000 1.177 108 Y CA 0.066 58.238 58.100 0.119 0.000 1.305 108 Y CB -0.230 38.257 38.460 0.043 0.000 1.047 108 Y HN 0.340 nan 8.280 nan 0.000 0.522 109 N N -1.215 117.630 118.700 0.241 0.000 2.309 109 N HA -0.172 4.571 4.740 0.004 0.000 0.182 109 N C 0.789 176.541 175.510 0.404 0.000 1.018 109 N CA 1.435 54.647 53.050 0.269 0.000 0.876 109 N CB -0.085 38.538 38.487 0.227 0.000 0.972 109 N HN 0.273 nan 8.380 nan 0.000 0.434 110 W N -1.955 119.290 121.300 -0.092 0.000 2.520 110 W HA 0.375 5.037 4.660 0.004 0.000 0.272 110 W C -0.643 175.637 176.519 -0.399 0.000 0.984 110 W CA -0.315 56.848 57.345 -0.303 0.000 1.314 110 W CB 0.141 29.279 29.460 -0.537 0.000 0.945 110 W HN -0.184 nan 8.180 nan 0.000 0.596 111 Y N -0.362 120.157 120.300 0.364 0.000 2.659 111 Y HA 0.698 5.251 4.550 0.005 0.000 0.333 111 Y C 0.654 176.765 175.900 0.351 0.000 1.064 111 Y CA -1.582 56.726 58.100 0.346 0.000 1.141 111 Y CB 1.362 40.002 38.460 0.299 0.000 1.316 111 Y HN -0.506 nan 8.280 nan 0.000 0.509 112 S N -0.035 116.004 115.700 0.565 0.000 2.661 112 S HA 0.414 4.887 4.470 0.004 0.000 0.285 112 S C -1.295 173.406 174.600 0.168 0.000 1.138 112 S CA -1.144 57.225 58.200 0.281 0.000 0.855 112 S CB 1.315 64.454 63.200 -0.101 0.000 1.136 112 S HN 0.492 nan 8.310 nan 0.000 0.484 113 N N 0.251 118.992 118.700 0.069 0.000 2.525 113 N HA 0.447 5.190 4.740 0.004 0.000 0.271 113 N C -1.327 174.087 175.510 -0.160 0.000 1.194 113 N CA 0.182 53.311 53.050 0.132 0.000 0.964 113 N CB 0.304 38.890 38.487 0.164 0.000 1.126 113 N HN 0.539 nan 8.380 nan 0.000 0.452 114 W N 0.778 122.265 121.300 0.312 0.000 3.083 114 W HA 0.593 5.255 4.660 0.004 0.000 0.333 114 W C -0.632 176.120 176.519 0.388 0.000 1.217 114 W CA -0.721 56.758 57.345 0.224 0.000 1.170 114 W CB 1.137 30.557 29.460 -0.066 0.000 1.437 114 W HN 0.401 nan 8.180 nan 0.000 0.557 115 W N 1.331 122.826 121.300 0.325 0.000 3.066 115 W HA 0.683 5.346 4.660 0.004 0.000 0.330 115 W C -2.068 174.575 176.519 0.207 0.000 1.253 115 W CA -0.869 56.631 57.345 0.258 0.000 1.187 115 W CB 1.509 31.117 29.460 0.247 0.000 1.434 115 W HN 0.410 nan 8.180 nan 0.000 0.572 116 D N -0.011 120.530 120.400 0.235 0.000 2.694 116 D HA 0.553 5.196 4.640 0.004 0.000 0.260 116 D C -1.964 174.421 176.300 0.142 0.000 1.250 116 D CA -0.295 53.691 54.000 -0.022 0.000 0.763 116 D CB 2.655 43.359 40.800 -0.160 0.000 1.311 116 D HN 0.220 nan 8.370 nan 0.000 0.420 117 V N 1.672 121.638 119.914 0.087 0.000 2.709 117 V HA 0.712 4.835 4.120 0.004 0.000 0.308 117 V C -0.429 175.661 176.094 -0.007 0.000 1.062 117 V CA -0.598 61.755 62.300 0.088 0.000 0.901 117 V CB 2.100 34.025 31.823 0.171 0.000 1.003 117 V HN 0.575 nan 8.190 nan 0.000 0.425 118 K N 3.170 123.542 120.400 -0.047 0.000 2.546 118 K HA 0.677 4.999 4.320 0.004 0.000 0.264 118 K C -1.851 174.587 176.600 -0.270 0.000 0.937 118 K CA -0.506 55.660 56.287 -0.202 0.000 0.833 118 K CB 2.171 34.468 32.500 -0.338 0.000 1.378 118 K HN 0.613 nan 8.250 nan 0.000 0.432 119 I N 4.247 124.588 120.570 -0.380 0.000 2.354 119 I HA 0.321 4.493 4.170 0.004 0.000 0.292 119 I C -0.987 174.820 176.117 -0.516 0.000 0.989 119 I CA -0.787 60.282 61.300 -0.384 0.000 1.188 119 I CB 0.829 38.553 38.000 -0.460 0.000 1.342 119 I HN 0.542 nan 8.210 nan 0.000 0.457 120 Y N 3.707 123.886 120.300 -0.202 0.000 2.387 120 Y HA 0.253 4.806 4.550 0.004 0.000 0.336 120 Y C 0.765 176.592 175.900 -0.123 0.000 1.067 120 Y CA -0.626 57.406 58.100 -0.113 0.000 1.114 120 Y CB 1.782 40.204 38.460 -0.063 0.000 1.208 120 Y HN 0.436 nan 8.280 nan 0.000 0.458 121 S N 2.482 118.250 115.700 0.114 0.000 2.525 121 S HA 0.449 4.922 4.470 0.004 0.000 0.285 121 S C 0.580 175.253 174.600 0.123 0.000 1.283 121 S CA 0.682 58.958 58.200 0.127 0.000 1.072 121 S CB -0.755 62.555 63.200 0.183 0.000 0.867 121 S HN 1.235 nan 8.310 nan 0.000 0.492 122 G N 4.231 113.101 108.800 0.116 0.000 2.584 122 G HA2 -0.215 3.747 3.960 0.004 0.000 0.229 122 G HA3 -0.215 3.747 3.960 0.004 0.000 0.229 122 G C -0.511 174.527 174.900 0.229 0.000 1.320 122 G CA -0.030 45.168 45.100 0.163 0.000 0.891 122 G HN 0.909 nan 8.290 nan 0.000 0.573 123 K N 0.666 121.192 120.400 0.210 0.000 2.266 123 K HA 0.540 4.863 4.320 0.004 0.000 0.274 123 K C 0.122 176.747 176.600 0.040 0.000 1.090 123 K CA -0.455 55.924 56.287 0.155 0.000 0.925 123 K CB 0.380 32.834 32.500 -0.077 0.000 1.225 123 K HN 0.613 nan 8.250 nan 0.000 0.458 124 R N 3.964 124.481 120.500 0.028 0.000 2.439 124 R HA 0.213 4.556 4.340 0.004 0.000 0.310 124 R C -0.503 175.732 176.300 -0.107 0.000 0.955 124 R CA -0.847 55.211 56.100 -0.070 0.000 0.853 124 R CB 0.953 31.170 30.300 -0.139 0.000 1.171 124 R HN 0.687 nan 8.270 nan 0.000 0.449 125 R N 2.786 123.221 120.500 -0.109 0.000 2.539 125 R HA 0.445 4.788 4.340 0.004 0.000 0.275 125 R C -0.631 175.592 176.300 -0.128 0.000 1.077 125 R CA -0.450 55.591 56.100 -0.098 0.000 1.097 125 R CB 0.869 31.120 30.300 -0.082 0.000 1.018 125 R HN 0.465 nan 8.270 nan 0.000 0.483 126 A N 2.433 125.207 122.820 -0.076 0.000 2.409 126 A HA 0.341 4.664 4.320 0.004 0.000 0.262 126 A C -0.658 176.878 177.584 -0.080 0.000 1.113 126 A CA -0.231 51.771 52.037 -0.057 0.000 0.790 126 A CB 0.114 19.145 19.000 0.053 0.000 1.046 126 A HN 0.961 nan 8.150 nan 0.000 0.496 127 D N 0.174 120.446 120.400 -0.214 0.000 2.838 127 D HA 0.236 4.878 4.640 0.004 0.000 0.334 127 D C 0.552 176.415 176.300 -0.728 0.000 1.315 127 D CA -0.504 53.136 54.000 -0.600 0.000 0.917 127 D CB 0.116 40.679 40.800 -0.396 0.000 1.435 127 D HN 0.206 nan 8.370 nan 0.000 0.517 128 Q N -0.016 119.217 119.800 -0.945 0.000 2.152 128 Q HA 0.015 4.358 4.340 0.004 0.000 0.206 128 Q C 1.874 177.846 176.000 -0.046 0.000 0.985 128 Q CA 2.711 58.286 55.803 -0.379 0.000 0.863 128 Q CB -0.927 27.669 28.738 -0.236 0.000 0.904 128 Q HN 0.682 nan 8.270 nan 0.000 0.422 129 G N 0.032 108.758 108.800 -0.122 0.000 2.408 129 G HA2 -0.234 3.729 3.960 0.004 0.000 0.217 129 G HA3 -0.234 3.729 3.960 0.004 0.000 0.217 129 G C 1.446 176.321 174.900 -0.041 0.000 1.150 129 G CA 0.752 45.817 45.100 -0.058 0.000 0.776 129 G HN 0.447 nan 8.290 nan 0.000 0.542 130 M N -0.816 118.727 119.600 -0.096 0.000 2.200 130 M HA 0.036 4.519 4.480 0.004 0.000 0.265 130 M C 2.347 178.654 176.300 0.012 0.000 1.066 130 M CA 1.181 56.410 55.300 -0.118 0.000 1.127 130 M CB -0.179 32.273 32.600 -0.248 0.000 1.379 130 M HN 0.313 nan 8.290 nan 0.000 0.420 131 Y N 1.513 121.803 120.300 -0.017 0.000 2.097 131 Y HA -0.263 4.290 4.550 0.004 0.000 0.282 131 Y C 1.848 177.809 175.900 0.102 0.000 1.152 131 Y CA 2.328 60.460 58.100 0.053 0.000 1.136 131 Y CB -0.516 38.020 38.460 0.126 0.000 0.975 131 Y HN 0.346 nan 8.280 nan 0.000 0.498 132 E N -0.546 119.626 120.200 -0.047 0.000 2.204 132 E HA -0.215 4.138 4.350 0.004 0.000 0.194 132 E C 1.571 178.207 176.600 0.059 0.000 0.989 132 E CA 1.248 57.677 56.400 0.048 0.000 0.824 132 E CB -0.221 29.591 29.700 0.188 0.000 0.756 132 E HN 0.614 nan 8.360 nan 0.000 0.477 133 D N 0.286 120.697 120.400 0.020 0.000 2.224 133 D HA -0.073 4.569 4.640 0.004 0.000 0.205 133 D C 1.777 178.075 176.300 -0.003 0.000 0.965 133 D CA 0.659 54.686 54.000 0.044 0.000 0.852 133 D CB 0.212 41.082 40.800 0.116 0.000 0.947 133 D HN 0.066 nan 8.370 nan 0.000 0.494 134 L N -1.002 120.191 121.223 -0.050 0.000 2.253 134 L HA 0.034 4.376 4.340 0.004 0.000 0.205 134 L C 1.853 178.597 176.870 -0.209 0.000 1.078 134 L CA 0.381 55.166 54.840 -0.092 0.000 0.805 134 L CB -0.335 41.705 42.059 -0.032 0.000 0.963 134 L HN 0.105 nan 8.230 nan 0.000 0.459 135 Y N -0.710 119.300 120.300 -0.483 0.000 2.286 135 Y HA -0.159 4.393 4.550 0.004 0.000 0.293 135 Y C 1.672 177.122 175.900 -0.750 0.000 1.124 135 Y CA 1.384 59.071 58.100 -0.689 0.000 1.178 135 Y CB 0.142 37.931 38.460 -1.120 0.000 1.010 135 Y HN 0.054 nan 8.280 nan 0.000 0.536 136 Y N -0.680 119.508 120.300 -0.186 0.000 2.468 136 Y HA 0.253 4.805 4.550 0.004 0.000 0.268 136 Y C 1.854 177.629 175.900 -0.210 0.000 1.177 136 Y CA -0.032 57.956 58.100 -0.186 0.000 1.265 136 Y CB 0.071 38.481 38.460 -0.083 0.000 1.103 136 Y HN 0.104 nan 8.280 nan 0.000 0.522 137 G N 0.593 109.308 108.800 -0.141 0.000 2.558 137 G HA2 -0.120 3.843 3.960 0.004 0.000 0.218 137 G HA3 -0.120 3.843 3.960 0.004 0.000 0.218 137 G C 0.059 174.825 174.900 -0.223 0.000 1.567 137 G CA 0.311 45.324 45.100 -0.145 0.000 0.950 137 G HN 0.257 nan 8.290 nan 0.000 0.517 138 N N 0.792 119.318 118.700 -0.290 0.000 2.666 138 N HA 0.273 5.016 4.740 0.004 0.000 0.253 138 N C -2.877 172.348 175.510 -0.475 0.000 1.621 138 N CA -1.207 51.636 53.050 -0.345 0.000 0.785 138 N CB 1.242 39.557 38.487 -0.285 0.000 1.332 138 N HN 0.131 nan 8.380 nan 0.000 0.514 139 P HA 0.141 nan 4.420 nan 0.000 0.275 139 P C -0.346 176.735 177.300 -0.366 0.000 1.228 139 P CA 0.019 62.848 63.100 -0.452 0.000 0.786 139 P CB 0.995 32.466 31.700 -0.382 0.000 0.927 140 Y N 0.550 120.574 120.300 -0.460 0.000 2.299 140 Y HA 0.244 4.797 4.550 0.004 0.000 0.335 140 Y C 1.766 177.547 175.900 -0.197 0.000 1.287 140 Y CA -0.165 57.602 58.100 -0.555 0.000 1.424 140 Y CB 0.719 38.451 38.460 -1.215 0.000 1.326 140 Y HN 0.335 nan 8.280 nan 0.000 0.567 141 R N 0.121 120.596 120.500 -0.043 0.000 2.598 141 R HA 0.477 4.820 4.340 0.004 0.000 0.279 141 R C -0.163 176.164 176.300 0.044 0.000 0.984 141 R CA -0.708 55.186 56.100 -0.344 0.000 0.999 141 R CB 1.000 30.863 30.300 -0.729 0.000 1.114 141 R HN 0.908 nan 8.270 nan 0.000 0.493 142 G N 2.532 111.320 108.800 -0.019 0.000 2.605 142 G HA2 0.024 3.987 3.960 0.004 0.000 0.301 142 G HA3 0.024 3.987 3.960 0.004 0.000 0.301 142 G C -0.326 174.567 174.900 -0.012 0.000 0.881 142 G CA -0.338 44.811 45.100 0.082 0.000 1.553 142 G HN 0.795 nan 8.290 nan 0.000 0.483 143 D N 0.912 121.354 120.400 0.070 0.000 2.535 143 D HA 0.013 4.656 4.640 0.004 0.000 0.229 143 D C 0.817 177.136 176.300 0.030 0.000 1.238 143 D CA -0.829 53.193 54.000 0.037 0.000 0.824 143 D CB -0.220 40.631 40.800 0.085 0.000 1.045 143 D HN 0.242 nan 8.370 nan 0.000 0.500 144 N N -0.344 118.357 118.700 0.002 0.000 2.753 144 N HA -0.106 4.636 4.740 0.004 0.000 0.251 144 N C 0.343 175.805 175.510 -0.081 0.000 1.097 144 N CA 1.395 54.423 53.050 -0.037 0.000 0.786 144 N CB -1.403 37.076 38.487 -0.014 0.000 1.137 144 N HN 0.557 nan 8.380 nan 0.000 0.566 145 G N -1.380 107.378 108.800 -0.070 0.000 2.453 145 G HA2 0.548 4.511 3.960 0.004 0.000 0.323 145 G HA3 0.548 4.511 3.960 0.004 0.000 0.323 145 G C -0.721 173.920 174.900 -0.432 0.000 1.198 145 G CA -0.691 44.304 45.100 -0.174 0.000 0.959 145 G HN 0.149 nan 8.290 nan 0.000 0.482 146 W N 0.465 121.545 121.300 -0.367 0.000 2.313 146 W HA 0.557 5.219 4.660 0.004 0.000 0.328 146 W C 0.521 176.660 176.519 -0.632 0.000 1.197 146 W CA 0.083 57.239 57.345 -0.314 0.000 1.235 146 W CB 0.950 30.309 29.460 -0.169 0.000 1.158 146 W HN 0.365 nan 8.180 nan 0.000 0.578 147 H N 0.921 120.087 119.070 0.161 0.000 2.985 147 H HA 0.449 5.007 4.556 0.004 0.000 0.360 147 H C -0.864 174.445 175.328 -0.032 0.000 1.221 147 H CA -1.002 54.989 56.048 -0.096 0.000 1.121 147 H CB 2.458 31.789 29.762 -0.719 0.000 1.854 147 H HN 0.552 nan 8.280 nan 0.000 0.551 148 E N 0.733 120.997 120.200 0.107 0.000 2.401 148 E HA 0.543 4.896 4.350 0.004 0.000 0.280 148 E C -1.697 175.010 176.600 0.178 0.000 1.039 148 E CA -1.049 55.439 56.400 0.146 0.000 0.814 148 E CB 3.229 33.012 29.700 0.139 0.000 1.275 148 E HN 0.669 nan 8.360 nan 0.000 0.448 149 K N 1.127 121.629 120.400 0.170 0.000 2.625 149 K HA 0.358 4.681 4.320 0.004 0.000 0.284 149 K C -1.354 175.314 176.600 0.113 0.000 0.984 149 K CA -1.040 55.336 56.287 0.148 0.000 0.865 149 K CB 1.260 33.868 32.500 0.179 0.000 1.468 149 K HN 0.392 nan 8.250 nan 0.000 0.407 150 N N 1.537 120.287 118.700 0.083 0.000 2.529 150 N HA 0.204 4.946 4.740 0.004 0.000 0.278 150 N C -0.060 175.491 175.510 0.069 0.000 1.146 150 N CA -0.315 52.779 53.050 0.074 0.000 0.980 150 N CB 0.787 39.307 38.487 0.055 0.000 1.124 150 N HN 0.701 nan 8.380 nan 0.000 0.458 151 L N 2.109 123.381 121.223 0.081 0.000 2.728 151 L HA 0.315 4.658 4.340 0.004 0.000 0.238 151 L C 1.243 178.201 176.870 0.147 0.000 1.143 151 L CA -0.138 54.746 54.840 0.072 0.000 0.937 151 L CB -0.474 41.615 42.059 0.050 0.000 1.225 151 L HN 0.786 nan 8.230 nan 0.000 0.507 152 G N -0.954 107.930 108.800 0.139 0.000 2.828 152 G HA2 -0.313 3.650 3.960 0.004 0.000 0.463 152 G HA3 -0.313 3.650 3.960 0.004 0.000 0.463 152 G C -0.166 174.913 174.900 0.298 0.000 1.394 152 G CA -0.247 44.940 45.100 0.146 0.000 0.862 152 G HN 0.214 nan 8.290 nan 0.000 0.540 153 Y N -1.632 118.664 120.300 -0.007 0.000 4.079 153 Y HA -0.115 4.438 4.550 0.004 0.000 0.223 153 Y C 2.469 178.378 175.900 0.016 0.000 1.155 153 Y CA 2.336 60.438 58.100 0.002 0.000 1.805 153 Y CB -1.684 36.774 38.460 -0.003 0.000 1.571 153 Y HN 2.736 nan 8.280 nan 0.000 0.654 154 G N -0.799 108.065 108.800 0.107 0.000 2.166 154 G HA2 -0.319 3.643 3.960 0.004 0.000 0.260 154 G HA3 -0.319 3.643 3.960 0.004 0.000 0.260 154 G C 0.053 175.014 174.900 0.102 0.000 0.986 154 G CA 0.518 45.669 45.100 0.085 0.000 0.683 154 G HN 0.522 nan 8.290 nan 0.000 0.527 155 L N -0.731 120.569 121.223 0.129 0.000 2.330 155 L HA 0.845 5.188 4.340 0.004 0.000 0.271 155 L C 0.746 177.682 176.870 0.110 0.000 1.013 155 L CA -1.279 53.633 54.840 0.121 0.000 0.816 155 L CB 1.695 43.830 42.059 0.128 0.000 1.287 155 L HN 0.239 nan 8.230 nan 0.000 0.435 156 R N 2.107 122.674 120.500 0.112 0.000 2.855 156 R HA 0.839 5.181 4.340 0.004 0.000 0.266 156 R C -1.311 175.071 176.300 0.136 0.000 1.034 156 R CA -1.044 55.123 56.100 0.112 0.000 0.944 156 R CB 2.191 32.550 30.300 0.099 0.000 1.219 156 R HN 0.534 nan 8.270 nan 0.000 0.474 157 M N -0.214 119.477 119.600 0.151 0.000 2.386 157 M HA 0.546 5.029 4.480 0.004 0.000 0.293 157 M C -1.478 174.949 176.300 0.213 0.000 1.120 157 M CA -0.421 54.995 55.300 0.193 0.000 0.909 157 M CB 2.541 35.268 32.600 0.211 0.000 1.661 157 M HN 0.501 nan 8.290 nan 0.000 0.452 158 K N 1.904 122.450 120.400 0.243 0.000 2.427 158 K HA 0.918 5.241 4.320 0.004 0.000 0.252 158 K C -1.066 175.769 176.600 0.392 0.000 0.931 158 K CA -0.459 55.997 56.287 0.281 0.000 0.793 158 K CB 2.053 34.681 32.500 0.213 0.000 1.211 158 K HN 1.131 nan 8.250 nan 0.000 0.426 159 G N 2.649 111.732 108.800 0.471 0.000 2.548 159 G HA2 0.565 4.527 3.960 0.004 0.000 0.301 159 G HA3 0.565 4.527 3.960 0.004 0.000 0.301 159 G C -1.964 172.947 174.900 0.019 0.000 1.349 159 G CA -0.703 44.590 45.100 0.322 0.000 0.792 159 G HN 0.665 nan 8.290 nan 0.000 0.481 160 I N -0.848 119.392 120.570 -0.550 0.000 2.842 160 I HA 0.768 4.940 4.170 0.004 0.000 0.297 160 I C -1.738 173.920 176.117 -0.766 0.000 1.380 160 I CA -1.215 59.677 61.300 -0.680 0.000 1.018 160 I CB 2.209 39.384 38.000 -1.375 0.000 1.311 160 I HN 0.778 nan 8.210 nan 0.000 0.439 161 M N 6.093 125.360 119.600 -0.555 0.000 2.386 161 M HA 0.433 4.916 4.480 0.004 0.000 0.293 161 M C -0.752 175.426 176.300 -0.202 0.000 1.120 161 M CA -0.325 54.670 55.300 -0.508 0.000 0.909 161 M CB 2.106 34.253 32.600 -0.755 0.000 1.661 161 M HN 0.803 nan 8.290 nan 0.000 0.452 162 T N 0.431 114.875 114.554 -0.184 0.000 2.754 162 T HA 0.285 4.638 4.350 0.004 0.000 0.286 162 T C 0.929 175.579 174.700 -0.084 0.000 0.997 162 T CA -0.017 62.020 62.100 -0.106 0.000 0.982 162 T CB 0.769 69.565 68.868 -0.119 0.000 1.027 162 T HN 0.771 nan 8.240 nan 0.000 0.529 163 S N -1.099 114.546 115.700 -0.091 0.000 2.540 163 S HA 0.537 5.009 4.470 0.004 0.000 0.218 163 S C 0.736 175.199 174.600 -0.228 0.000 0.977 163 S CA -0.289 57.838 58.200 -0.121 0.000 0.918 163 S CB -0.292 62.833 63.200 -0.123 0.000 0.806 163 S HN 1.082 nan 8.310 nan 0.000 0.496 164 A N 0.894 123.587 122.820 -0.212 0.000 2.468 164 A HA 0.829 5.152 4.320 0.004 0.000 0.277 164 A C 1.480 178.998 177.584 -0.109 0.000 1.203 164 A CA -0.300 51.544 52.037 -0.322 0.000 0.932 164 A CB -0.384 18.474 19.000 -0.235 0.000 1.438 164 A HN 0.311 nan 8.150 nan 0.000 0.468 165 G N -0.915 107.864 108.800 -0.036 0.000 2.485 165 G HA2 -0.037 3.926 3.960 0.004 0.000 0.221 165 G HA3 -0.037 3.926 3.960 0.004 0.000 0.221 165 G C 0.310 175.255 174.900 0.075 0.000 1.115 165 G CA 1.041 46.240 45.100 0.165 0.000 0.751 165 G HN 0.711 nan 8.290 nan 0.000 0.567 166 E N 0.660 120.858 120.200 -0.003 0.000 2.256 166 E HA 0.550 4.903 4.350 0.004 0.000 0.243 166 E C -0.334 176.215 176.600 -0.086 0.000 0.925 166 E CA -0.587 55.789 56.400 -0.040 0.000 0.748 166 E CB 1.454 31.125 29.700 -0.049 0.000 1.206 166 E HN 0.226 nan 8.360 nan 0.000 0.428 167 A N 3.522 126.286 122.820 -0.094 0.000 2.304 167 A HA 0.454 4.777 4.320 0.004 0.000 0.301 167 A C -0.162 177.280 177.584 -0.237 0.000 1.132 167 A CA -0.514 51.434 52.037 -0.148 0.000 0.819 167 A CB 0.716 19.656 19.000 -0.099 0.000 1.094 167 A HN 0.407 nan 8.150 nan 0.000 0.492 168 K N 1.075 121.281 120.400 -0.323 0.000 2.270 168 K HA 0.582 4.905 4.320 0.004 0.000 0.255 168 K C -1.229 175.106 176.600 -0.442 0.000 0.936 168 K CA -0.230 55.787 56.287 -0.449 0.000 0.809 168 K CB 2.165 34.206 32.500 -0.764 0.000 1.131 168 K HN 0.778 nan 8.250 nan 0.000 0.427 169 M N 3.007 122.382 119.600 -0.376 0.000 2.204 169 M HA 0.187 4.669 4.480 0.004 0.000 0.293 169 M C -1.667 174.474 176.300 -0.265 0.000 0.994 169 M CA -0.451 54.614 55.300 -0.392 0.000 0.925 169 M CB 1.882 34.267 32.600 -0.358 0.000 1.577 169 M HN 0.595 nan 8.290 nan 0.000 0.439 170 Q N 5.349 124.995 119.800 -0.257 0.000 2.333 170 Q HA 0.733 5.076 4.340 0.004 0.000 0.267 170 Q C -1.904 174.071 176.000 -0.041 0.000 1.012 170 Q CA -0.579 55.193 55.803 -0.051 0.000 0.824 170 Q CB 1.741 30.569 28.738 0.150 0.000 1.290 170 Q HN 0.833 nan 8.270 nan 0.000 0.449 171 I N 2.766 123.388 120.570 0.088 0.000 2.686 171 I HA 0.464 4.637 4.170 0.004 0.000 0.295 171 I C -0.957 175.295 176.117 0.225 0.000 1.114 171 I CA -0.901 60.502 61.300 0.173 0.000 1.038 171 I CB 2.412 40.528 38.000 0.195 0.000 1.238 171 I HN 0.460 nan 8.210 nan 0.000 0.420 172 K N 6.055 126.604 120.400 0.248 0.000 2.426 172 K HA 0.554 4.877 4.320 0.004 0.000 0.254 172 K C -1.608 175.131 176.600 0.232 0.000 0.936 172 K CA -0.595 55.823 56.287 0.218 0.000 0.801 172 K CB 1.713 34.320 32.500 0.178 0.000 1.139 172 K HN 0.453 nan 8.250 nan 0.000 0.424 173 I N 3.423 124.154 120.570 0.268 0.000 2.328 173 I HA 0.229 4.401 4.170 0.004 0.000 0.287 173 I C -0.286 175.965 176.117 0.223 0.000 1.012 173 I CA -0.412 61.058 61.300 0.284 0.000 1.195 173 I CB 0.938 39.206 38.000 0.447 0.000 1.350 173 I HN 0.502 nan 8.210 nan 0.000 0.464 174 S N 6.817 122.615 115.700 0.164 0.000 2.578 174 S HA 0.786 5.259 4.470 0.004 0.000 0.301 174 S C 0.091 174.758 174.600 0.112 0.000 1.091 174 S CA -0.849 57.422 58.200 0.118 0.000 1.032 174 S CB 2.607 65.860 63.200 0.087 0.000 1.064 174 S HN 0.692 nan 8.310 nan 0.000 0.508 175 R N 0.000 120.553 120.500 0.089 0.000 2.786 175 R HA 0.000 4.343 4.340 0.004 0.000 0.208 175 R CA 0.000 56.149 56.100 0.081 0.000 0.921 175 R CB 0.000 30.349 30.300 0.081 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535