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 3dvx_1_B DATA FIRST_RESID 1 DATA SEQUENCE YALTEGEDYL VLDKPIPQEQ SGKIEVLEFF GYFCVHCHHF DPLLLKLGKA DATA SEQUENCE LPSDAYLRTE HVVWQPEXLG LARXAAAVNL SGLKYQANPA VFKAVYEQKI DATA SEQUENCE RLENRSVAGK WALSQKGFDG KKLXRAYDSP EAAAAALKXQ KLTEQYRIDS DATA SEQUENCE TPTVIVGGKY RVIFNNGFDG GVHTIKELVA KVREER 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.913 175.900 0.021 0.000 1.272 1 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 1 Y CB 0.000 38.475 38.460 0.024 0.000 1.050 2 A N 0.137 122.974 122.820 0.028 0.000 2.580 2 A HA 0.869 5.186 4.320 -0.005 0.000 0.275 2 A C -0.493 177.098 177.584 0.011 0.000 1.321 2 A CA -0.091 51.956 52.037 0.018 0.000 0.924 2 A CB 1.128 20.140 19.000 0.020 0.000 1.512 2 A HN 1.390 nan 8.150 nan 0.000 0.492 3 L N 0.566 121.794 121.223 0.007 0.000 2.439 3 L HA 0.595 4.932 4.340 -0.005 0.000 0.270 3 L C -0.606 176.289 176.870 0.042 0.000 0.972 3 L CA -0.366 54.477 54.840 0.006 0.000 0.836 3 L CB 1.970 44.014 42.059 -0.025 0.000 1.255 3 L HN 0.930 nan 8.230 nan 0.000 0.404 4 T N 0.095 114.656 114.554 0.011 0.000 2.859 4 T HA 0.377 4.724 4.350 -0.005 0.000 0.281 4 T C -0.261 174.334 174.700 -0.175 0.000 1.005 4 T CA -0.688 61.388 62.100 -0.039 0.000 1.025 4 T CB 2.005 70.839 68.868 -0.057 0.000 0.977 4 T HN 0.713 nan 8.240 nan 0.000 0.458 5 E N 0.722 120.739 120.200 -0.305 0.000 2.313 5 E HA 0.430 4.777 4.350 -0.005 0.000 0.276 5 E C 1.212 177.554 176.600 -0.431 0.000 1.031 5 E CA 0.558 56.536 56.400 -0.704 0.000 0.857 5 E CB 0.188 29.538 29.700 -0.583 0.000 1.040 5 E HN 1.133 nan 8.360 nan 0.000 0.408 6 G N 4.097 112.620 108.800 -0.461 0.000 2.213 6 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.236 6 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.236 6 G C 0.854 175.634 174.900 -0.200 0.000 0.991 6 G CA 0.508 45.453 45.100 -0.258 0.000 0.629 6 G HN 0.632 nan 8.290 nan 0.000 0.517 7 E N -0.453 119.617 120.200 -0.216 0.000 2.152 7 E HA 0.118 4.465 4.350 -0.005 0.000 0.195 7 E C 1.451 177.962 176.600 -0.148 0.000 0.934 7 E CA 0.539 56.850 56.400 -0.148 0.000 0.869 7 E CB 0.336 29.967 29.700 -0.116 0.000 0.842 7 E HN 0.332 nan 8.360 nan 0.000 0.472 8 D N -1.106 119.201 120.400 -0.154 0.000 2.423 8 D HA 0.075 4.712 4.640 -0.005 0.000 0.208 8 D C -0.368 175.923 176.300 -0.014 0.000 1.068 8 D CA 0.329 54.278 54.000 -0.085 0.000 0.860 8 D CB 0.999 41.788 40.800 -0.019 0.000 0.992 8 D HN 0.180 nan 8.370 nan 0.000 0.504 9 Y N -1.500 118.684 120.300 -0.193 0.000 2.702 9 Y HA 0.523 5.069 4.550 -0.005 0.000 0.336 9 Y C -2.229 173.609 175.900 -0.102 0.000 1.203 9 Y CA -1.370 56.626 58.100 -0.172 0.000 1.072 9 Y CB 0.659 38.984 38.460 -0.224 0.000 1.327 9 Y HN -0.336 nan 8.280 nan 0.000 0.456 10 L N 2.605 123.848 121.223 0.032 0.000 2.356 10 L HA 0.610 4.947 4.340 -0.005 0.000 0.277 10 L C -0.867 176.133 176.870 0.217 0.000 0.996 10 L CA -1.457 53.384 54.840 0.001 0.000 0.822 10 L CB 2.190 44.248 42.059 -0.001 0.000 1.256 10 L HN 0.618 nan 8.230 nan 0.000 0.413 11 V N 4.771 124.818 119.914 0.223 0.000 2.364 11 V HA 0.009 4.126 4.120 -0.005 0.000 0.252 11 V C 0.172 176.364 176.094 0.163 0.000 1.075 11 V CA -0.633 61.853 62.300 0.310 0.000 1.033 11 V CB 0.049 32.045 31.823 0.287 0.000 1.116 11 V HN 0.418 nan 8.190 nan 0.000 0.488 12 L N 4.273 125.584 121.223 0.146 0.000 2.534 12 L HA 0.237 4.574 4.340 -0.005 0.000 0.271 12 L C 1.328 178.249 176.870 0.085 0.000 1.178 12 L CA -0.015 54.887 54.840 0.103 0.000 0.907 12 L CB -0.988 41.132 42.059 0.102 0.000 1.164 12 L HN 0.715 nan 8.230 nan 0.000 0.482 13 D N 3.345 123.790 120.400 0.074 0.000 3.134 13 D HA -0.344 4.293 4.640 -0.005 0.000 0.482 13 D C 0.287 176.630 176.300 0.072 0.000 1.049 13 D CA 2.683 56.721 54.000 0.063 0.000 1.379 13 D CB -0.286 40.548 40.800 0.057 0.000 0.865 13 D HN 0.872 nan 8.370 nan 0.000 0.499 14 K N 1.491 121.953 120.400 0.102 0.000 2.449 14 K HA 0.569 4.886 4.320 -0.005 0.000 0.257 14 K C -3.025 173.685 176.600 0.184 0.000 0.989 14 K CA -2.035 54.330 56.287 0.129 0.000 0.916 14 K CB 2.324 34.901 32.500 0.128 0.000 1.136 14 K HN -0.161 nan 8.250 nan 0.000 0.439 15 P HA -0.095 nan 4.420 nan 0.000 0.266 15 P C -0.652 176.661 177.300 0.021 0.000 1.180 15 P CA 0.114 63.239 63.100 0.041 0.000 0.765 15 P CB 0.328 32.031 31.700 0.005 0.000 0.806 16 I N 4.805 125.265 120.570 -0.182 0.000 2.428 16 I HA 0.262 4.429 4.170 -0.005 0.000 0.289 16 I C -1.937 174.093 176.117 -0.145 0.000 1.019 16 I CA -2.023 59.023 61.300 -0.424 0.000 1.351 16 I CB 0.409 38.094 38.000 -0.525 0.000 1.412 16 I HN 0.244 nan 8.210 nan 0.000 0.513 17 P HA 0.233 nan 4.420 nan 0.000 0.280 17 P C -0.804 176.494 177.300 -0.003 0.000 1.244 17 P CA -0.646 62.456 63.100 0.003 0.000 0.784 17 P CB 0.543 32.276 31.700 0.056 0.000 0.913 18 Q N 1.344 121.152 119.800 0.013 0.000 2.631 18 Q HA 0.004 4.341 4.340 -0.005 0.000 0.210 18 Q C 1.025 177.067 176.000 0.069 0.000 1.094 18 Q CA 0.170 56.004 55.803 0.051 0.000 1.055 18 Q CB 0.378 29.173 28.738 0.095 0.000 1.261 18 Q HN 0.567 nan 8.270 nan 0.000 0.615 19 E N -0.579 119.696 120.200 0.124 0.000 2.548 19 E HA 0.084 4.431 4.350 -0.005 0.000 0.206 19 E C -0.474 176.149 176.600 0.038 0.000 1.005 19 E CA 0.034 56.484 56.400 0.084 0.000 0.951 19 E CB 0.581 30.338 29.700 0.095 0.000 1.035 19 E HN 0.393 nan 8.360 nan 0.000 0.470 20 Q N 1.169 120.994 119.800 0.041 0.000 3.782 20 Q HA 0.219 4.556 4.340 -0.005 0.000 0.173 20 Q C -1.127 174.859 176.000 -0.022 0.000 0.841 20 Q CA -0.036 55.723 55.803 -0.074 0.000 0.810 20 Q CB 1.632 30.164 28.738 -0.343 0.000 1.481 20 Q HN 0.377 nan 8.270 nan 0.000 0.465 21 S N 0.176 115.874 115.700 -0.004 0.000 2.575 21 S HA 0.429 4.896 4.470 -0.005 0.000 0.295 21 S C 1.191 175.781 174.600 -0.017 0.000 1.267 21 S CA 1.352 59.553 58.200 0.002 0.000 1.074 21 S CB 0.113 63.314 63.200 0.001 0.000 0.829 21 S HN 0.894 nan 8.310 nan 0.000 0.497 22 G N 2.968 111.766 108.800 -0.003 0.000 3.638 22 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.196 22 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.196 22 G C 0.131 175.034 174.900 0.005 0.000 1.315 22 G CA -0.021 45.072 45.100 -0.013 0.000 0.944 22 G HN 0.770 nan 8.290 nan 0.000 0.434 23 K N 0.514 120.922 120.400 0.013 0.000 2.139 23 K HA 0.741 5.058 4.320 -0.005 0.000 0.243 23 K C 0.014 176.722 176.600 0.180 0.000 0.983 23 K CA -0.785 55.553 56.287 0.084 0.000 0.890 23 K CB 1.923 34.463 32.500 0.066 0.000 1.090 23 K HN 0.204 nan 8.250 nan 0.000 0.445 24 I N 1.895 122.569 120.570 0.173 0.000 2.379 24 I HA 0.064 4.231 4.170 -0.005 0.000 0.290 24 I C 0.344 176.532 176.117 0.118 0.000 1.063 24 I CA -0.143 61.230 61.300 0.122 0.000 1.351 24 I CB 0.656 38.695 38.000 0.065 0.000 1.410 24 I HN 0.622 nan 8.210 nan 0.000 0.505 25 E N 6.252 126.468 120.200 0.026 0.000 2.259 25 E HA 0.324 4.671 4.350 -0.005 0.000 0.281 25 E C -1.267 175.163 176.600 -0.284 0.000 1.027 25 E CA -0.583 55.603 56.400 -0.357 0.000 0.838 25 E CB 1.381 30.934 29.700 -0.245 0.000 1.066 25 E HN 0.399 nan 8.360 nan 0.000 0.401 26 V N 6.515 126.200 119.914 -0.382 0.000 2.311 26 V HA 0.250 4.367 4.120 -0.005 0.000 0.275 26 V C -0.421 175.532 176.094 -0.235 0.000 1.022 26 V CA -0.715 61.462 62.300 -0.205 0.000 0.830 26 V CB 0.748 32.498 31.823 -0.122 0.000 1.012 26 V HN 0.574 nan 8.190 nan 0.000 0.452 27 L N 4.343 125.465 121.223 -0.168 0.000 2.325 27 L HA 0.711 5.048 4.340 -0.005 0.000 0.278 27 L C -0.374 176.424 176.870 -0.120 0.000 1.023 27 L CA 0.158 54.879 54.840 -0.199 0.000 0.811 27 L CB 1.683 43.597 42.059 -0.240 0.000 1.249 27 L HN 0.723 nan 8.230 nan 0.000 0.431 28 E N 4.059 124.167 120.200 -0.153 0.000 2.241 28 E HA 0.301 4.648 4.350 -0.005 0.000 0.263 28 E C -1.742 174.811 176.600 -0.077 0.000 0.882 28 E CA -0.589 55.813 56.400 0.004 0.000 0.769 28 E CB 0.962 30.735 29.700 0.122 0.000 1.185 28 E HN 0.563 nan 8.360 nan 0.000 0.415 29 F N 5.028 125.039 119.950 0.100 0.000 2.396 29 F HA 0.407 4.930 4.527 -0.005 0.000 0.343 29 F C 0.278 176.084 175.800 0.011 0.000 1.104 29 F CA -0.247 57.741 58.000 -0.020 0.000 1.161 29 F CB 0.548 39.523 39.000 -0.041 0.000 1.146 29 F HN 0.377 nan 8.300 nan 0.000 0.522 30 F N -0.193 119.669 119.950 -0.146 0.000 2.869 30 F HA 0.984 5.508 4.527 -0.005 0.000 0.325 30 F C -0.636 174.675 175.800 -0.816 0.000 1.184 30 F CA -1.593 56.202 58.000 -0.342 0.000 0.951 30 F CB 1.441 40.267 39.000 -0.291 0.000 1.421 30 F HN 0.596 nan 8.300 nan 0.000 0.501 31 G N -0.756 107.627 108.800 -0.695 0.000 2.759 31 G HA2 0.420 4.377 3.960 -0.005 0.000 0.297 31 G HA3 0.420 4.377 3.960 -0.005 0.000 0.297 31 G C -1.640 172.741 174.900 -0.864 0.000 1.434 31 G CA -0.688 43.484 45.100 -1.546 0.000 0.980 31 G HN 0.682 nan 8.290 nan 0.000 0.531 32 Y N 1.009 120.942 120.300 -0.612 0.000 2.497 32 Y HA 0.031 4.577 4.550 -0.007 0.000 0.292 32 Y C 2.177 178.048 175.900 -0.050 0.000 1.137 32 Y CA 0.763 58.650 58.100 -0.355 0.000 1.285 32 Y CB -0.267 38.020 38.460 -0.287 0.000 0.991 32 Y HN 0.623 nan 8.280 nan 0.000 0.556 33 F N -2.919 117.195 119.950 0.272 0.000 2.692 33 F HA 0.300 4.829 4.527 0.003 0.000 0.303 33 F C 0.423 176.409 175.800 0.310 0.000 1.114 33 F CA -1.780 56.410 58.000 0.316 0.000 1.361 33 F CB -1.068 38.067 39.000 0.226 0.000 1.063 33 F HN -0.059 nan 8.300 nan 0.000 0.550 34 C N 1.025 120.420 119.300 0.159 0.000 2.264 34 C HA 0.536 4.993 4.460 -0.005 0.000 0.324 34 C C 1.790 176.627 174.990 -0.255 0.000 1.267 34 C CA -0.552 58.498 59.018 0.052 0.000 1.618 34 C CB 0.186 27.924 27.740 -0.002 0.000 2.278 34 C HN 0.454 nan 8.230 nan 0.000 0.499 35 V N 5.613 125.189 119.914 -0.563 0.000 2.261 35 V HA -0.142 3.975 4.120 -0.005 0.000 0.246 35 V C 2.288 177.960 176.094 -0.704 0.000 1.047 35 V CA 2.078 63.822 62.300 -0.928 0.000 1.015 35 V CB -0.736 30.568 31.823 -0.865 0.000 0.642 35 V HN 0.915 nan 8.190 nan 0.000 0.446 36 H N -1.158 117.676 119.070 -0.394 0.000 2.352 36 H HA -0.189 4.365 4.556 -0.004 0.000 0.299 36 H C 2.482 177.515 175.328 -0.492 0.000 1.097 36 H CA 1.924 57.683 56.048 -0.481 0.000 1.311 36 H CB -0.893 28.453 29.762 -0.693 0.000 1.377 36 H HN 0.462 nan 8.280 nan 0.000 0.504 37 C N 0.111 119.260 119.300 -0.252 0.000 2.413 37 C HA -0.161 4.296 4.460 -0.005 0.000 0.277 37 C C 2.682 177.417 174.990 -0.424 0.000 1.228 37 C CA 1.062 59.979 59.018 -0.167 0.000 1.731 37 C CB -1.201 26.575 27.740 0.059 0.000 2.042 37 C HN 0.688 nan 8.230 nan 0.000 0.468 38 H N -0.447 118.151 119.070 -0.786 0.000 2.357 38 H HA -0.234 4.319 4.556 -0.004 0.000 0.296 38 H C 2.022 176.931 175.328 -0.697 0.000 1.108 38 H CA 2.192 57.507 56.048 -1.222 0.000 1.273 38 H CB -0.238 29.025 29.762 -0.831 0.000 1.367 38 H HN 0.703 nan 8.280 nan 0.000 0.498 39 H N -1.907 116.907 119.070 -0.427 0.000 2.448 39 H HA -0.072 4.481 4.556 -0.004 0.000 0.292 39 H C 1.806 177.029 175.328 -0.175 0.000 1.035 39 H CA 0.530 56.381 56.048 -0.328 0.000 1.349 39 H CB 0.145 29.786 29.762 -0.202 0.000 1.425 39 H HN 0.285 nan 8.280 nan 0.000 0.539 40 F N 1.742 121.560 119.950 -0.220 0.000 2.234 40 F HA -0.091 4.432 4.527 -0.005 0.000 0.296 40 F C 1.904 177.596 175.800 -0.179 0.000 1.089 40 F CA 1.019 58.907 58.000 -0.188 0.000 1.343 40 F CB -0.275 38.560 39.000 -0.275 0.000 1.040 40 F HN 0.002 nan 8.300 nan 0.000 0.498 41 D N 0.385 120.590 120.400 -0.324 0.000 2.204 41 D HA -0.232 4.405 4.640 -0.005 0.000 0.189 41 D C -0.648 175.457 176.300 -0.324 0.000 1.006 41 D CA 2.255 56.041 54.000 -0.356 0.000 0.855 41 D CB -1.260 39.324 40.800 -0.360 0.000 0.946 41 D HN 0.176 nan 8.370 nan 0.000 0.448 42 P HA -0.064 nan 4.420 nan 0.000 0.218 42 P C 1.290 178.482 177.300 -0.179 0.000 1.149 42 P CA 0.739 63.745 63.100 -0.156 0.000 0.817 42 P CB 0.070 31.702 31.700 -0.113 0.000 0.785 43 L N -1.847 119.209 121.223 -0.278 0.000 2.217 43 L HA -0.068 4.269 4.340 -0.005 0.000 0.211 43 L C 2.198 178.841 176.870 -0.377 0.000 1.107 43 L CA 1.426 56.099 54.840 -0.279 0.000 0.783 43 L CB -1.613 40.291 42.059 -0.259 0.000 0.919 43 L HN -0.023 nan 8.230 nan 0.000 0.442 44 L N -1.248 119.621 121.223 -0.591 0.000 2.071 44 L HA -0.052 4.285 4.340 -0.005 0.000 0.201 44 L C 2.268 179.015 176.870 -0.205 0.000 1.076 44 L CA 1.357 55.905 54.840 -0.487 0.000 0.755 44 L CB -0.382 41.315 42.059 -0.604 0.000 0.915 44 L HN 0.076 nan 8.230 nan 0.000 0.445 45 L N -0.071 121.051 121.223 -0.169 0.000 2.081 45 L HA -0.300 4.037 4.340 -0.005 0.000 0.212 45 L C 2.617 179.569 176.870 0.136 0.000 1.080 45 L CA 1.787 56.630 54.840 0.005 0.000 0.754 45 L CB -0.789 41.276 42.059 0.011 0.000 0.893 45 L HN 0.390 nan 8.230 nan 0.000 0.433 46 K N 0.450 120.861 120.400 0.019 0.000 2.097 46 K HA -0.233 4.084 4.320 -0.005 0.000 0.206 46 K C 2.180 178.790 176.600 0.016 0.000 1.049 46 K CA 1.296 57.592 56.287 0.014 0.000 0.933 46 K CB -0.049 32.436 32.500 -0.024 0.000 0.717 46 K HN 0.099 nan 8.250 nan 0.000 0.442 47 L N 0.846 122.066 121.223 -0.004 0.000 1.994 47 L HA -0.037 4.300 4.340 -0.005 0.000 0.208 47 L C 2.196 179.092 176.870 0.043 0.000 1.071 47 L CA 2.305 57.153 54.840 0.013 0.000 0.745 47 L CB -1.129 40.931 42.059 0.002 0.000 0.892 47 L HN 0.296 nan 8.230 nan 0.000 0.431 48 G N -0.376 108.463 108.800 0.065 0.000 2.574 48 G HA2 -0.385 3.572 3.960 -0.005 0.000 0.220 48 G HA3 -0.385 3.572 3.960 -0.005 0.000 0.220 48 G C 1.688 176.680 174.900 0.153 0.000 1.173 48 G CA 1.370 46.544 45.100 0.123 0.000 0.772 48 G HN 0.458 nan 8.290 nan 0.000 0.585 49 K N 0.584 121.067 120.400 0.139 0.000 2.026 49 K HA 0.022 4.339 4.320 -0.005 0.000 0.208 49 K C 3.006 179.609 176.600 0.004 0.000 1.048 49 K CA 1.036 57.322 56.287 -0.003 0.000 0.929 49 K CB -0.321 32.082 32.500 -0.162 0.000 0.713 49 K HN 0.293 nan 8.250 nan 0.000 0.439 50 A N 1.496 124.323 122.820 0.011 0.000 1.940 50 A HA -0.124 4.193 4.320 -0.005 0.000 0.219 50 A C 0.741 178.340 177.584 0.025 0.000 1.176 50 A CA 0.748 52.792 52.037 0.011 0.000 0.631 50 A CB -0.535 18.472 19.000 0.013 0.000 0.814 50 A HN 0.142 nan 8.150 nan 0.000 0.446 51 L N 0.741 121.989 121.223 0.041 0.000 2.653 51 L HA 0.041 4.378 4.340 -0.005 0.000 0.288 51 L C -1.880 175.019 176.870 0.048 0.000 1.243 51 L CA -0.686 54.184 54.840 0.050 0.000 0.906 51 L CB -0.630 41.471 42.059 0.069 0.000 1.154 51 L HN 0.150 nan 8.230 nan 0.000 0.498 52 P HA 0.041 nan 4.420 nan 0.000 0.270 52 P C 0.726 178.056 177.300 0.050 0.000 1.227 52 P CA 0.034 63.157 63.100 0.038 0.000 0.788 52 P CB 0.390 32.111 31.700 0.034 0.000 0.926 53 S N 0.293 116.016 115.700 0.037 0.000 2.400 53 S HA -0.241 4.226 4.470 -0.005 0.000 0.232 53 S C 1.163 175.789 174.600 0.044 0.000 1.025 53 S CA 1.766 59.987 58.200 0.035 0.000 0.993 53 S CB -1.358 61.852 63.200 0.017 0.000 0.808 53 S HN 0.649 nan 8.310 nan 0.000 0.478 54 D N 1.275 121.703 120.400 0.046 0.000 2.338 54 D HA 0.478 5.115 4.640 -0.005 0.000 0.239 54 D C 0.335 176.696 176.300 0.102 0.000 1.095 54 D CA 0.416 54.448 54.000 0.054 0.000 0.888 54 D CB 0.063 40.887 40.800 0.039 0.000 0.899 54 D HN 0.625 nan 8.370 nan 0.000 0.525 55 A N 0.020 122.922 122.820 0.136 0.000 2.566 55 A HA 0.723 5.040 4.320 -0.005 0.000 0.292 55 A C -1.540 176.227 177.584 0.305 0.000 1.112 55 A CA -1.136 51.026 52.037 0.210 0.000 0.707 55 A CB 1.290 20.352 19.000 0.103 0.000 1.302 55 A HN 0.422 nan 8.150 nan 0.000 0.409 56 Y N -1.368 118.941 120.300 0.015 0.000 2.604 56 Y HA 0.674 5.221 4.550 -0.005 0.000 0.331 56 Y C -1.590 174.317 175.900 0.012 0.000 1.158 56 Y CA -1.346 56.765 58.100 0.018 0.000 1.056 56 Y CB 1.171 39.639 38.460 0.013 0.000 1.330 56 Y HN 0.722 nan 8.280 nan 0.000 0.457 57 L N 4.239 125.418 121.223 -0.074 0.000 2.255 57 L HA 0.550 4.887 4.340 -0.005 0.000 0.289 57 L C -0.244 176.534 176.870 -0.153 0.000 1.046 57 L CA -0.475 54.269 54.840 -0.161 0.000 0.816 57 L CB 0.791 42.813 42.059 -0.061 0.000 1.197 57 L HN 0.822 nan 8.230 nan 0.000 0.427 58 R N 2.953 123.294 120.500 -0.265 0.000 2.486 58 R HA 0.742 5.079 4.340 -0.005 0.000 0.286 58 R C -0.897 175.319 176.300 -0.141 0.000 0.999 58 R CA -0.036 55.971 56.100 -0.156 0.000 0.993 58 R CB 1.129 31.316 30.300 -0.189 0.000 1.084 58 R HN 0.807 nan 8.270 nan 0.000 0.487 59 T N 0.355 114.861 114.554 -0.081 0.000 2.952 59 T HA 0.446 4.793 4.350 -0.005 0.000 0.305 59 T C -1.180 173.544 174.700 0.041 0.000 1.064 59 T CA -0.966 61.141 62.100 0.011 0.000 1.008 59 T CB 1.967 70.874 68.868 0.065 0.000 1.078 59 T HN 0.482 nan 8.240 nan 0.000 0.459 60 E N 1.830 121.964 120.200 -0.110 0.000 2.292 60 E HA 0.227 4.574 4.350 -0.005 0.000 0.272 60 E C -1.378 174.842 176.600 -0.633 0.000 0.881 60 E CA -0.740 55.478 56.400 -0.303 0.000 0.754 60 E CB 1.836 31.279 29.700 -0.428 0.000 1.201 60 E HN 0.778 nan 8.360 nan 0.000 0.425 61 H N 3.118 121.709 119.070 -0.798 0.000 2.746 61 H HA 0.185 4.737 4.556 -0.006 0.000 0.269 61 H C 0.076 175.025 175.328 -0.631 0.000 1.248 61 H CA -0.598 54.746 56.048 -1.174 0.000 1.258 61 H CB -0.131 28.998 29.762 -1.054 0.000 1.441 61 H HN 0.366 nan 8.280 nan 0.000 0.508 62 V N 3.531 123.200 119.914 -0.408 0.000 2.877 62 V HA -0.052 4.065 4.120 -0.005 0.000 0.294 62 V C 0.025 175.920 176.094 -0.333 0.000 1.280 62 V CA -0.044 62.013 62.300 -0.406 0.000 1.372 62 V CB -0.558 30.739 31.823 -0.877 0.000 0.867 62 V HN 0.326 nan 8.190 nan 0.000 0.513 63 V N 5.758 125.509 119.914 -0.271 0.000 2.495 63 V HA 0.493 4.610 4.120 -0.005 0.000 0.298 63 V C 0.024 176.093 176.094 -0.042 0.000 1.031 63 V CA -0.331 61.887 62.300 -0.137 0.000 0.871 63 V CB 1.616 33.415 31.823 -0.041 0.000 0.988 63 V HN 1.083 nan 8.190 nan 0.000 0.432 64 W N 1.542 122.894 121.300 0.087 0.000 3.336 64 W HA 0.211 4.865 4.660 -0.009 0.000 0.221 64 W C 0.650 177.178 176.519 0.015 0.000 1.086 64 W CA -0.093 57.279 57.345 0.045 0.000 1.457 64 W CB 0.486 29.976 29.460 0.049 0.000 0.756 64 W HN 0.628 nan 8.180 nan 0.000 0.783 65 Q N 0.956 120.895 119.800 0.231 0.000 2.325 65 Q HA 0.391 4.728 4.340 -0.005 0.000 0.270 65 Q C -2.135 173.911 176.000 0.076 0.000 1.020 65 Q CA -1.828 54.046 55.803 0.118 0.000 0.785 65 Q CB 2.295 31.079 28.738 0.077 0.000 1.259 65 Q HN -0.264 nan 8.270 nan 0.000 0.452 66 P HA -0.216 nan 4.420 nan 0.000 0.226 66 P C -0.799 176.514 177.300 0.022 0.000 1.139 66 P CA 1.484 64.604 63.100 0.033 0.000 0.777 66 P CB 0.209 31.924 31.700 0.026 0.000 0.757 70 G N 1.218 109.995 108.800 -0.038 0.000 2.606 70 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.221 70 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.221 70 G C 1.262 176.153 174.900 -0.015 0.000 1.152 70 G CA 1.702 46.805 45.100 0.005 0.000 0.765 70 G HN 0.257 nan 8.290 nan 0.000 0.595 71 L N 0.428 121.597 121.223 -0.090 0.000 2.093 71 L HA 0.009 4.346 4.340 -0.005 0.000 0.208 71 L C 3.424 180.093 176.870 -0.335 0.000 1.085 71 L CA 0.888 55.638 54.840 -0.150 0.000 0.755 71 L CB -0.468 41.494 42.059 -0.162 0.000 0.904 71 L HN 0.326 nan 8.230 nan 0.000 0.435 72 A N 0.028 122.562 122.820 -0.477 0.000 1.933 72 A HA -0.175 4.142 4.320 -0.005 0.000 0.218 72 A C 1.753 179.241 177.584 -0.161 0.000 1.175 72 A CA 0.748 52.560 52.037 -0.375 0.000 0.628 72 A CB -0.406 18.431 19.000 -0.271 0.000 0.814 72 A HN 0.301 nan 8.150 nan 0.000 0.444 76 A N 0.855 123.701 122.820 0.043 0.000 1.859 76 A HA 0.181 4.498 4.320 -0.005 0.000 0.217 76 A C 2.483 180.088 177.584 0.035 0.000 1.198 76 A CA 3.036 55.078 52.037 0.009 0.000 0.629 76 A CB -1.328 17.641 19.000 -0.052 0.000 0.830 76 A HN 1.763 nan 8.150 nan 0.000 0.446 77 A N -0.723 122.131 122.820 0.056 0.000 1.859 77 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 77 A C 2.258 179.906 177.584 0.108 0.000 1.198 77 A CA 2.229 54.335 52.037 0.115 0.000 0.629 77 A CB -1.333 17.826 19.000 0.265 0.000 0.830 77 A HN 0.557 nan 8.150 nan 0.000 0.446 78 V N 1.524 121.505 119.914 0.112 0.000 2.317 78 V HA -0.351 3.766 4.120 -0.005 0.000 0.251 78 V C 2.549 178.662 176.094 0.032 0.000 1.065 78 V CA 2.457 64.792 62.300 0.059 0.000 1.049 78 V CB -1.080 30.776 31.823 0.054 0.000 0.651 78 V HN 0.849 nan 8.190 nan 0.000 0.450 79 N N -0.117 118.608 118.700 0.043 0.000 2.062 79 N HA -0.160 4.577 4.740 -0.005 0.000 0.191 79 N C 1.908 177.435 175.510 0.029 0.000 1.042 79 N CA 1.414 54.478 53.050 0.023 0.000 0.845 79 N CB -0.103 38.403 38.487 0.031 0.000 1.024 79 N HN 0.281 nan 8.380 nan 0.000 0.424 80 L N 1.864 123.109 121.223 0.036 0.000 2.042 80 L HA -0.136 4.201 4.340 -0.005 0.000 0.210 80 L C 2.778 179.675 176.870 0.046 0.000 1.076 80 L CA 1.808 56.670 54.840 0.036 0.000 0.749 80 L CB -1.656 40.423 42.059 0.033 0.000 0.893 80 L HN 0.398 nan 8.230 nan 0.000 0.432 81 S N -0.866 114.869 115.700 0.057 0.000 2.547 81 S HA 0.035 4.502 4.470 -0.005 0.000 0.235 81 S C 1.702 176.337 174.600 0.059 0.000 0.980 81 S CA 0.659 58.900 58.200 0.067 0.000 0.941 81 S CB -0.615 62.639 63.200 0.090 0.000 0.763 81 S HN 0.616 nan 8.310 nan 0.000 0.532 82 G N 0.875 109.704 108.800 0.048 0.000 2.168 82 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.263 82 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.263 82 G C 0.383 175.319 174.900 0.060 0.000 0.977 82 G CA 0.574 45.708 45.100 0.056 0.000 0.659 82 G HN 0.609 nan 8.290 nan 0.000 0.533 83 L N 0.228 121.465 121.223 0.023 0.000 2.685 83 L HA 0.289 4.626 4.340 -0.005 0.000 0.233 83 L C 2.293 179.108 176.870 -0.091 0.000 1.173 83 L CA 0.623 55.454 54.840 -0.016 0.000 0.961 83 L CB 0.230 42.250 42.059 -0.066 0.000 1.217 83 L HN 0.326 nan 8.230 nan 0.000 0.478 84 K N 0.423 120.762 120.400 -0.102 0.000 2.152 84 K HA -0.215 4.102 4.320 -0.005 0.000 0.206 84 K C 1.602 178.067 176.600 -0.225 0.000 1.048 84 K CA 1.701 57.869 56.287 -0.198 0.000 0.933 84 K CB -0.103 32.236 32.500 -0.269 0.000 0.721 84 K HN 0.241 nan 8.250 nan 0.000 0.447 85 Y N 1.176 121.447 120.300 -0.049 0.000 2.509 85 Y HA -0.076 4.471 4.550 -0.004 0.000 0.293 85 Y C 1.939 177.814 175.900 -0.041 0.000 1.133 85 Y CA 1.074 59.152 58.100 -0.038 0.000 1.283 85 Y CB 0.232 38.678 38.460 -0.023 0.000 1.001 85 Y HN 0.255 nan 8.280 nan 0.000 0.555 86 Q N -2.200 117.624 119.800 0.041 0.000 2.369 86 Q HA 0.290 4.627 4.340 -0.005 0.000 0.254 86 Q C 2.150 178.010 176.000 -0.234 0.000 0.858 86 Q CA 0.616 56.411 55.803 -0.012 0.000 0.961 86 Q CB 0.150 28.913 28.738 0.041 0.000 1.119 86 Q HN 0.324 nan 8.270 nan 0.000 0.538 87 A N 1.524 124.061 122.820 -0.472 0.000 1.935 87 A HA -0.102 4.215 4.320 -0.005 0.000 0.214 87 A C 1.732 179.196 177.584 -0.200 0.000 1.178 87 A CA 1.018 52.605 52.037 -0.751 0.000 0.640 87 A CB -0.332 18.221 19.000 -0.746 0.000 0.825 87 A HN 0.154 nan 8.150 nan 0.000 0.447 88 N N 0.615 119.269 118.700 -0.077 0.000 2.023 88 N HA -0.144 4.593 4.740 -0.005 0.000 0.200 88 N C -0.864 174.808 175.510 0.271 0.000 1.048 88 N CA 2.315 55.425 53.050 0.100 0.000 0.872 88 N CB -1.391 37.159 38.487 0.105 0.000 1.070 88 N HN 0.260 nan 8.380 nan 0.000 0.441 89 P HA -0.101 nan 4.420 nan 0.000 0.215 89 P C 0.913 178.391 177.300 0.296 0.000 1.157 89 P CA 2.002 65.273 63.100 0.285 0.000 0.874 89 P CB -0.192 31.621 31.700 0.188 0.000 0.790 90 A N -0.756 122.222 122.820 0.264 0.000 1.933 90 A HA -0.147 4.170 4.320 -0.005 0.000 0.218 90 A C 2.366 180.166 177.584 0.361 0.000 1.175 90 A CA 1.767 54.019 52.037 0.359 0.000 0.628 90 A CB -1.684 17.597 19.000 0.469 0.000 0.814 90 A HN 0.045 nan 8.150 nan 0.000 0.444 91 V N -1.358 118.672 119.914 0.193 0.000 2.307 91 V HA -0.214 3.903 4.120 -0.005 0.000 0.245 91 V C 2.275 178.174 176.094 -0.326 0.000 1.045 91 V CA 1.971 64.145 62.300 -0.210 0.000 1.024 91 V CB -0.933 30.610 31.823 -0.468 0.000 0.651 91 V HN 0.541 nan 8.190 nan 0.000 0.449 92 F N 0.753 120.613 119.950 -0.150 0.000 2.069 92 F HA -0.215 4.309 4.527 -0.005 0.000 0.298 92 F C 2.499 178.123 175.800 -0.292 0.000 1.113 92 F CA 2.321 60.212 58.000 -0.182 0.000 1.214 92 F CB -0.529 38.343 39.000 -0.212 0.000 0.978 92 F HN 0.019 nan 8.300 nan 0.000 0.474 93 K N 0.118 120.545 120.400 0.046 0.000 2.160 93 K HA -0.209 4.108 4.320 -0.005 0.000 0.206 93 K C 2.070 178.701 176.600 0.053 0.000 1.047 93 K CA 1.282 57.609 56.287 0.066 0.000 0.930 93 K CB -0.253 32.369 32.500 0.203 0.000 0.720 93 K HN 0.263 nan 8.250 nan 0.000 0.450 94 A N 0.147 122.964 122.820 -0.005 0.000 1.930 94 A HA -0.023 4.294 4.320 -0.005 0.000 0.215 94 A C 2.137 179.622 177.584 -0.164 0.000 1.176 94 A CA 1.046 53.022 52.037 -0.102 0.000 0.632 94 A CB -0.251 18.534 19.000 -0.359 0.000 0.819 94 A HN 0.149 nan 8.150 nan 0.000 0.445 95 V N -1.748 118.062 119.914 -0.174 0.000 2.256 95 V HA -0.182 3.935 4.120 -0.005 0.000 0.240 95 V C 2.284 178.398 176.094 0.033 0.000 1.036 95 V CA 1.955 64.206 62.300 -0.082 0.000 1.008 95 V CB -0.879 30.916 31.823 -0.046 0.000 0.648 95 V HN 0.675 nan 8.190 nan 0.000 0.453 96 Y N 0.854 121.144 120.300 -0.015 0.000 2.153 96 Y HA -0.138 4.410 4.550 -0.003 0.000 0.289 96 Y C 2.563 178.476 175.900 0.022 0.000 1.127 96 Y CA 2.071 60.186 58.100 0.024 0.000 1.131 96 Y CB 0.034 38.499 38.460 0.009 0.000 0.995 96 Y HN 0.335 nan 8.280 nan 0.000 0.505 97 E N -0.454 119.817 120.200 0.119 0.000 2.033 97 E HA -0.184 4.163 4.350 -0.005 0.000 0.189 97 E C 1.962 178.561 176.600 -0.002 0.000 0.979 97 E CA 1.314 57.763 56.400 0.082 0.000 0.802 97 E CB -0.148 29.661 29.700 0.181 0.000 0.763 97 E HN 0.573 nan 8.360 nan 0.000 0.449 98 Q N 0.121 119.929 119.800 0.013 0.000 2.392 98 Q HA 0.049 4.386 4.340 -0.005 0.000 0.203 98 Q C -0.225 175.760 176.000 -0.026 0.000 0.917 98 Q CA 0.065 55.873 55.803 0.009 0.000 0.939 98 Q CB 0.439 29.204 28.738 0.045 0.000 1.063 98 Q HN 0.111 nan 8.270 nan 0.000 0.516 99 K N -0.217 120.149 120.400 -0.056 0.000 3.281 99 K HA -0.201 4.116 4.320 -0.005 0.000 0.295 99 K C -0.422 176.140 176.600 -0.064 0.000 1.233 99 K CA 0.612 56.861 56.287 -0.064 0.000 0.866 99 K CB -2.465 29.999 32.500 -0.060 0.000 1.265 99 K HN 0.320 nan 8.250 nan 0.000 0.482 100 I N 1.942 122.456 120.570 -0.093 0.000 2.496 100 I HA 0.015 4.182 4.170 -0.005 0.000 0.285 100 I C 0.954 176.976 176.117 -0.159 0.000 1.080 100 I CA -0.039 61.186 61.300 -0.124 0.000 1.404 100 I CB 0.451 38.337 38.000 -0.189 0.000 1.403 100 I HN -0.009 nan 8.210 nan 0.000 0.539 101 R N 7.188 127.619 120.500 -0.114 0.000 2.593 101 R HA 0.248 4.585 4.340 -0.005 0.000 0.282 101 R C 0.379 176.607 176.300 -0.119 0.000 1.300 101 R CA -0.245 55.799 56.100 -0.092 0.000 1.221 101 R CB 0.208 30.481 30.300 -0.046 0.000 1.157 101 R HN 0.648 nan 8.270 nan 0.000 0.555 102 L N 1.087 122.196 121.223 -0.189 0.000 2.599 102 L HA 0.002 4.339 4.340 -0.005 0.000 0.230 102 L C 1.733 178.555 176.870 -0.079 0.000 1.141 102 L CA 0.477 55.197 54.840 -0.201 0.000 0.877 102 L CB -0.240 41.586 42.059 -0.387 0.000 1.009 102 L HN 0.520 nan 8.230 nan 0.000 0.447 103 E N 0.652 120.827 120.200 -0.042 0.000 2.097 103 E HA -0.184 4.163 4.350 -0.005 0.000 0.196 103 E C 0.983 177.593 176.600 0.017 0.000 1.000 103 E CA 0.766 57.168 56.400 0.004 0.000 0.804 103 E CB -0.063 29.646 29.700 0.015 0.000 0.740 103 E HN 0.419 nan 8.360 nan 0.000 0.454 104 N N 0.762 119.463 118.700 0.000 0.000 2.419 104 N HA -0.005 4.732 4.740 -0.005 0.000 0.264 104 N C 0.693 176.212 175.510 0.014 0.000 1.031 104 N CA -0.013 53.045 53.050 0.013 0.000 0.951 104 N CB 1.125 39.612 38.487 0.000 0.000 1.101 104 N HN 0.019 nan 8.380 nan 0.000 0.488 105 R N 3.258 123.791 120.500 0.056 0.000 2.094 105 R HA -0.212 4.125 4.340 -0.005 0.000 0.239 105 R C 2.051 178.335 176.300 -0.027 0.000 1.137 105 R CA 2.274 58.410 56.100 0.061 0.000 0.943 105 R CB -0.598 29.793 30.300 0.150 0.000 0.850 105 R HN 0.800 nan 8.270 nan 0.000 0.433 106 S N 0.362 116.063 115.700 0.001 0.000 2.377 106 S HA -0.189 4.278 4.470 -0.005 0.000 0.224 106 S C 2.076 176.667 174.600 -0.015 0.000 1.042 106 S CA 2.460 60.657 58.200 -0.006 0.000 1.086 106 S CB -0.938 62.266 63.200 0.006 0.000 0.995 106 S HN 0.157 nan 8.310 nan 0.000 0.428 107 V N 1.933 121.842 119.914 -0.008 0.000 2.250 107 V HA -0.280 3.837 4.120 -0.005 0.000 0.250 107 V C 3.022 179.127 176.094 0.019 0.000 1.060 107 V CA 2.177 64.480 62.300 0.005 0.000 1.030 107 V CB -1.459 30.352 31.823 -0.018 0.000 0.643 107 V HN 0.745 nan 8.190 nan 0.000 0.445 108 A N 0.476 123.263 122.820 -0.056 0.000 1.903 108 A HA -0.203 4.114 4.320 -0.005 0.000 0.219 108 A C 2.432 180.012 177.584 -0.007 0.000 1.191 108 A CA 2.502 54.487 52.037 -0.086 0.000 0.638 108 A CB -1.433 17.400 19.000 -0.278 0.000 0.823 108 A HN 0.580 nan 8.150 nan 0.000 0.451 109 G N -0.861 107.874 108.800 -0.109 0.000 2.453 109 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.215 109 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.215 109 G C 1.639 176.537 174.900 -0.003 0.000 1.201 109 G CA 1.117 46.169 45.100 -0.080 0.000 0.784 109 G HN 0.544 nan 8.290 nan 0.000 0.545 110 K N -0.729 119.681 120.400 0.017 0.000 2.280 110 K HA -0.141 4.176 4.320 -0.005 0.000 0.202 110 K C 2.074 178.706 176.600 0.054 0.000 1.047 110 K CA 1.074 57.373 56.287 0.020 0.000 0.942 110 K CB -0.219 32.296 32.500 0.026 0.000 0.739 110 K HN 0.523 nan 8.250 nan 0.000 0.457 111 W N 0.784 122.037 121.300 -0.078 0.000 2.452 111 W HA -0.058 4.601 4.660 -0.002 0.000 0.313 111 W C 2.015 178.489 176.519 -0.075 0.000 1.176 111 W CA 1.865 59.170 57.345 -0.067 0.000 1.350 111 W CB -0.562 28.862 29.460 -0.061 0.000 1.148 111 W HN 0.062 nan 8.180 nan 0.000 0.498 112 A N 0.869 123.745 122.820 0.094 0.000 1.903 112 A HA -0.266 4.051 4.320 -0.005 0.000 0.219 112 A C 2.040 179.425 177.584 -0.332 0.000 1.191 112 A CA 2.439 54.400 52.037 -0.127 0.000 0.638 112 A CB -1.259 17.792 19.000 0.084 0.000 0.823 112 A HN 0.454 nan 8.150 nan 0.000 0.451 113 L N -0.798 120.298 121.223 -0.211 0.000 2.156 113 L HA -0.070 4.267 4.340 -0.005 0.000 0.208 113 L C 3.172 179.877 176.870 -0.275 0.000 1.095 113 L CA 1.125 55.838 54.840 -0.211 0.000 0.770 113 L CB -0.543 41.443 42.059 -0.121 0.000 0.914 113 L HN 0.486 nan 8.230 nan 0.000 0.439 114 S N -0.791 114.725 115.700 -0.307 0.000 2.423 114 S HA -0.082 4.385 4.470 -0.005 0.000 0.231 114 S C 1.366 175.715 174.600 -0.419 0.000 1.014 114 S CA 0.741 58.759 58.200 -0.303 0.000 0.965 114 S CB -0.212 62.840 63.200 -0.246 0.000 0.785 114 S HN 0.223 nan 8.310 nan 0.000 0.495 115 Q N 0.702 120.105 119.800 -0.661 0.000 2.479 115 Q HA 0.093 4.430 4.340 -0.005 0.000 0.267 115 Q C 0.803 176.470 176.000 -0.555 0.000 1.071 115 Q CA 0.518 55.873 55.803 -0.746 0.000 0.935 115 Q CB 0.539 28.554 28.738 -1.205 0.000 1.295 115 Q HN 0.683 nan 8.270 nan 0.000 0.476 116 K N -0.433 119.702 120.400 -0.441 0.000 2.562 116 K HA 0.215 4.532 4.320 -0.005 0.000 0.201 116 K C 0.673 177.152 176.600 -0.202 0.000 1.131 116 K CA 0.441 56.562 56.287 -0.276 0.000 1.059 116 K CB 0.465 32.862 32.500 -0.172 0.000 0.913 116 K HN 0.544 nan 8.250 nan 0.000 0.563 117 G N 1.002 109.660 108.800 -0.237 0.000 3.228 117 G HA2 0.367 4.324 3.960 -0.005 0.000 0.245 117 G HA3 0.367 4.324 3.960 -0.005 0.000 0.245 117 G C -0.144 174.860 174.900 0.173 0.000 1.051 117 G CA -0.155 44.957 45.100 0.019 0.000 0.809 117 G HN 0.298 nan 8.290 nan 0.000 0.531 118 F N -3.291 116.629 119.950 -0.050 0.000 2.842 118 F HA 0.480 5.003 4.527 -0.006 0.000 0.319 118 F C -0.036 175.735 175.800 -0.048 0.000 1.159 118 F CA -1.263 56.720 58.000 -0.028 0.000 0.902 118 F CB 0.233 39.231 39.000 -0.003 0.000 1.311 118 F HN -0.125 nan 8.300 nan 0.000 0.453 119 D N 0.775 121.260 120.400 0.142 0.000 2.173 119 D HA -0.006 4.631 4.640 -0.005 0.000 0.205 119 D C 1.976 178.221 176.300 -0.091 0.000 1.002 119 D CA 3.614 57.626 54.000 0.020 0.000 0.881 119 D CB -0.589 40.270 40.800 0.099 0.000 1.062 119 D HN 1.293 nan 8.370 nan 0.000 0.459 120 G N 0.307 109.185 108.800 0.131 0.000 2.267 120 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.257 120 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.257 120 G C 1.335 176.242 174.900 0.012 0.000 0.998 120 G CA 1.293 46.439 45.100 0.076 0.000 0.620 120 G HN 0.435 nan 8.290 nan 0.000 0.529 121 K N 0.738 121.129 120.400 -0.014 0.000 2.025 121 K HA 0.149 4.466 4.320 -0.005 0.000 0.207 121 K C 2.534 179.162 176.600 0.047 0.000 1.049 121 K CA 1.853 58.141 56.287 0.002 0.000 0.933 121 K CB -0.276 32.217 32.500 -0.012 0.000 0.714 121 K HN 0.465 nan 8.250 nan 0.000 0.438 122 K N 0.193 120.634 120.400 0.069 0.000 2.009 122 K HA -0.149 4.168 4.320 -0.005 0.000 0.210 122 K C 1.057 177.728 176.600 0.118 0.000 1.049 122 K CA 0.694 57.034 56.287 0.089 0.000 0.929 122 K CB -0.495 32.064 32.500 0.099 0.000 0.714 122 K HN 0.023 nan 8.250 nan 0.000 0.440 126 A N 0.617 123.507 122.820 0.117 0.000 1.917 126 A HA -0.257 4.060 4.320 -0.005 0.000 0.219 126 A C 1.754 179.409 177.584 0.118 0.000 1.182 126 A CA 1.996 54.093 52.037 0.101 0.000 0.633 126 A CB -0.836 18.222 19.000 0.097 0.000 0.819 126 A HN 0.481 nan 8.150 nan 0.000 0.448 127 Y N 0.978 121.305 120.300 0.046 0.000 2.114 127 Y HA -0.235 4.311 4.550 -0.007 0.000 0.282 127 Y C 1.302 177.220 175.900 0.030 0.000 1.165 127 Y CA 2.225 60.350 58.100 0.041 0.000 1.148 127 Y CB -0.048 38.445 38.460 0.055 0.000 0.972 127 Y HN 0.347 nan 8.280 nan 0.000 0.504 128 D N 0.262 120.806 120.400 0.240 0.000 2.324 128 D HA -0.002 4.635 4.640 -0.005 0.000 0.235 128 D C 0.654 176.979 176.300 0.040 0.000 1.095 128 D CA 0.691 54.778 54.000 0.145 0.000 0.871 128 D CB -0.247 40.654 40.800 0.168 0.000 0.906 128 D HN 0.275 nan 8.370 nan 0.000 0.522 129 S N 0.929 116.636 115.700 0.011 0.000 2.632 129 S HA 0.252 4.719 4.470 -0.005 0.000 0.271 129 S C -1.468 173.115 174.600 -0.028 0.000 1.260 129 S CA -1.055 57.146 58.200 0.000 0.000 1.010 129 S CB 2.509 65.715 63.200 0.009 0.000 0.965 129 S HN -0.177 nan 8.310 nan 0.000 0.534 130 P HA 0.005 nan 4.420 nan 0.000 0.222 130 P C 0.752 178.036 177.300 -0.027 0.000 1.153 130 P CA 0.920 64.007 63.100 -0.023 0.000 0.798 130 P CB 0.065 31.759 31.700 -0.010 0.000 0.796 131 E N 0.983 121.170 120.200 -0.020 0.000 2.038 131 E HA -0.141 4.206 4.350 -0.005 0.000 0.195 131 E C 2.376 178.953 176.600 -0.038 0.000 1.000 131 E CA 1.776 58.164 56.400 -0.020 0.000 0.803 131 E CB -1.296 28.399 29.700 -0.007 0.000 0.750 131 E HN 0.150 nan 8.360 nan 0.000 0.448 132 A N 1.287 124.074 122.820 -0.055 0.000 1.849 132 A HA -0.236 4.081 4.320 -0.005 0.000 0.217 132 A C 2.441 179.948 177.584 -0.129 0.000 1.202 132 A CA 2.540 54.517 52.037 -0.100 0.000 0.629 132 A CB -1.313 17.594 19.000 -0.155 0.000 0.834 132 A HN 0.313 nan 8.150 nan 0.000 0.447 133 A N -0.766 121.972 122.820 -0.137 0.000 2.032 133 A HA 0.111 4.428 4.320 -0.005 0.000 0.221 133 A C 2.380 179.918 177.584 -0.077 0.000 1.165 133 A CA 2.306 54.269 52.037 -0.123 0.000 0.645 133 A CB -0.812 18.130 19.000 -0.097 0.000 0.807 133 A HN 1.153 nan 8.150 nan 0.000 0.453 134 A N -0.511 122.276 122.820 -0.056 0.000 1.903 134 A HA 0.359 4.676 4.320 -0.005 0.000 0.213 134 A C 2.470 180.035 177.584 -0.032 0.000 1.185 134 A CA 1.448 53.465 52.037 -0.034 0.000 0.628 134 A CB -0.941 18.046 19.000 -0.021 0.000 0.830 134 A HN 1.016 nan 8.150 nan 0.000 0.446 135 A N 0.319 123.116 122.820 -0.039 0.000 1.917 135 A HA 0.062 4.379 4.320 -0.005 0.000 0.219 135 A C 2.470 180.028 177.584 -0.043 0.000 1.182 135 A CA 2.333 54.350 52.037 -0.033 0.000 0.633 135 A CB -1.048 17.932 19.000 -0.034 0.000 0.819 135 A HN 1.005 nan 8.150 nan 0.000 0.448 136 A N -0.307 122.472 122.820 -0.067 0.000 1.835 136 A HA -0.081 4.236 4.320 -0.005 0.000 0.215 136 A C 2.118 179.672 177.584 -0.050 0.000 1.199 136 A CA 1.571 53.561 52.037 -0.079 0.000 0.615 136 A CB -0.840 18.097 19.000 -0.105 0.000 0.838 136 A HN 0.473 nan 8.150 nan 0.000 0.444 137 L N -0.721 120.479 121.223 -0.038 0.000 2.349 137 L HA -0.109 4.228 4.340 -0.005 0.000 0.220 137 L C 1.497 178.367 176.870 0.001 0.000 1.130 137 L CA 0.617 55.447 54.840 -0.017 0.000 0.791 137 L CB -0.305 41.745 42.059 -0.015 0.000 0.918 137 L HN 0.229 nan 8.230 nan 0.000 0.444 141 K N 1.192 121.627 120.400 0.057 0.000 2.009 141 K HA -0.027 4.290 4.320 -0.005 0.000 0.210 141 K C 1.886 178.549 176.600 0.105 0.000 1.049 141 K CA 1.791 58.117 56.287 0.065 0.000 0.929 141 K CB -0.215 32.321 32.500 0.059 0.000 0.714 141 K HN 0.332 nan 8.250 nan 0.000 0.440 142 L N 0.812 122.139 121.223 0.172 0.000 2.127 142 L HA -0.212 4.125 4.340 -0.005 0.000 0.211 142 L C 2.316 179.309 176.870 0.204 0.000 1.089 142 L CA 1.650 56.673 54.840 0.306 0.000 0.757 142 L CB -0.576 41.720 42.059 0.395 0.000 0.899 142 L HN 0.394 nan 8.230 nan 0.000 0.434 143 T N -0.709 113.906 114.554 0.100 0.000 2.569 143 T HA -0.230 4.117 4.350 -0.005 0.000 0.263 143 T C 1.677 176.420 174.700 0.071 0.000 1.074 143 T CA 1.727 63.844 62.100 0.028 0.000 1.176 143 T CB -0.280 68.621 68.868 0.054 0.000 0.863 143 T HN 0.391 nan 8.240 nan 0.000 0.410 144 E N 0.948 121.195 120.200 0.079 0.000 2.038 144 E HA -0.206 4.141 4.350 -0.005 0.000 0.195 144 E C 2.449 179.043 176.600 -0.010 0.000 1.000 144 E CA 1.143 57.572 56.400 0.048 0.000 0.803 144 E CB -0.219 29.504 29.700 0.038 0.000 0.750 144 E HN 0.485 nan 8.360 nan 0.000 0.448 145 Q N -0.216 119.560 119.800 -0.040 0.000 2.112 145 Q HA -0.196 4.141 4.340 -0.005 0.000 0.206 145 Q C 0.794 176.595 176.000 -0.332 0.000 0.987 145 Q CA 1.478 57.159 55.803 -0.203 0.000 0.858 145 Q CB 0.058 28.643 28.738 -0.254 0.000 0.905 145 Q HN 0.383 nan 8.270 nan 0.000 0.420 146 Y N -1.268 119.020 120.300 -0.020 0.000 2.607 146 Y HA 0.288 4.835 4.550 -0.006 0.000 0.266 146 Y C 0.754 176.612 175.900 -0.070 0.000 1.178 146 Y CA 0.516 58.592 58.100 -0.040 0.000 1.226 146 Y CB 0.440 38.874 38.460 -0.044 0.000 1.144 146 Y HN 0.149 nan 8.280 nan 0.000 0.528 147 R N 0.481 121.008 120.500 0.045 0.000 3.416 147 R HA -0.192 4.145 4.340 -0.005 0.000 0.263 147 R C -0.330 175.984 176.300 0.023 0.000 1.053 147 R CA 1.087 57.205 56.100 0.030 0.000 0.705 147 R CB -3.360 26.954 30.300 0.023 0.000 1.124 147 R HN 0.244 nan 8.270 nan 0.000 0.444 148 I N 1.930 122.491 120.570 -0.015 0.000 2.436 148 I HA 0.256 4.423 4.170 -0.005 0.000 0.289 148 I C 0.560 176.823 176.117 0.244 0.000 1.083 148 I CA 0.171 61.449 61.300 -0.036 0.000 1.372 148 I CB 1.289 39.065 38.000 -0.373 0.000 1.408 148 I HN 0.618 nan 8.210 nan 0.000 0.516 149 D N 2.456 122.979 120.400 0.204 0.000 2.712 149 D HA 0.172 4.809 4.640 -0.005 0.000 0.300 149 D C -0.265 176.094 176.300 0.098 0.000 1.521 149 D CA -0.369 53.679 54.000 0.081 0.000 0.790 149 D CB 0.245 40.978 40.800 -0.111 0.000 1.155 149 D HN 0.376 nan 8.370 nan 0.000 0.456 150 S N -1.116 114.807 115.700 0.371 0.000 2.558 150 S HA 0.667 5.134 4.470 -0.005 0.000 0.277 150 S C -0.695 174.135 174.600 0.383 0.000 1.143 150 S CA -0.748 57.664 58.200 0.354 0.000 0.865 150 S CB 1.514 64.838 63.200 0.207 0.000 1.102 150 S HN 0.369 nan 8.310 nan 0.000 0.454 151 T N -0.649 114.119 114.554 0.357 0.000 2.900 151 T HA 0.850 5.197 4.350 -0.005 0.000 0.295 151 T C -3.340 171.414 174.700 0.091 0.000 1.044 151 T CA -1.907 60.323 62.100 0.216 0.000 0.995 151 T CB 1.695 70.637 68.868 0.124 0.000 1.072 151 T HN 0.539 nan 8.240 nan 0.000 0.473 152 P HA 0.421 nan 4.420 nan 0.000 0.282 152 P C -0.796 176.663 177.300 0.266 0.000 1.249 152 P CA -0.315 62.830 63.100 0.076 0.000 0.806 152 P CB 0.963 32.624 31.700 -0.065 0.000 0.984 153 T N 1.366 116.118 114.554 0.330 0.000 2.797 153 T HA 0.392 4.739 4.350 -0.005 0.000 0.279 153 T C -0.245 174.687 174.700 0.387 0.000 0.991 153 T CA -0.442 61.881 62.100 0.371 0.000 0.979 153 T CB 1.012 70.071 68.868 0.318 0.000 0.943 153 T HN 0.108 nan 8.240 nan 0.000 0.444 154 V N 4.702 124.820 119.914 0.339 0.000 2.349 154 V HA 0.412 4.529 4.120 -0.005 0.000 0.284 154 V C -0.744 175.444 176.094 0.156 0.000 1.014 154 V CA -0.796 61.660 62.300 0.261 0.000 0.826 154 V CB 0.981 33.002 31.823 0.330 0.000 1.009 154 V HN 0.744 nan 8.190 nan 0.000 0.431 155 I N 5.411 126.066 120.570 0.143 0.000 2.321 155 I HA 0.317 4.484 4.170 -0.005 0.000 0.291 155 I C 0.268 176.410 176.117 0.040 0.000 0.998 155 I CA -0.235 61.124 61.300 0.098 0.000 1.227 155 I CB 1.771 39.831 38.000 0.101 0.000 1.368 155 I HN 0.263 nan 8.210 nan 0.000 0.466 156 V N 6.469 126.415 119.914 0.053 0.000 2.221 156 V HA 0.413 4.530 4.120 -0.005 0.000 0.258 156 V C 0.905 176.992 176.094 -0.011 0.000 1.179 156 V CA -0.496 61.817 62.300 0.023 0.000 1.022 156 V CB -0.312 31.540 31.823 0.048 0.000 1.228 156 V HN 1.069 nan 8.190 nan 0.000 0.487 157 G N 3.552 112.316 108.800 -0.059 0.000 2.330 157 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.239 157 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.239 157 G C 0.479 175.305 174.900 -0.123 0.000 0.818 157 G CA 0.087 45.141 45.100 -0.077 0.000 1.189 157 G HN 1.234 nan 8.290 nan 0.000 0.337 158 G N 1.199 109.921 108.800 -0.130 0.000 4.637 158 G HA2 0.579 4.536 3.960 -0.005 0.000 0.294 158 G HA3 0.579 4.536 3.960 -0.005 0.000 0.294 158 G C 0.758 175.596 174.900 -0.103 0.000 1.215 158 G CA 0.442 45.484 45.100 -0.096 0.000 0.943 158 G HN 1.108 nan 8.290 nan 0.000 0.572 159 K N -1.366 118.939 120.400 -0.159 0.000 2.562 159 K HA 0.227 4.544 4.320 -0.005 0.000 0.218 159 K C -0.927 175.631 176.600 -0.069 0.000 1.374 159 K CA -0.324 55.863 56.287 -0.168 0.000 0.996 159 K CB 0.598 32.916 32.500 -0.303 0.000 1.127 159 K HN 0.043 nan 8.250 nan 0.000 0.603 160 Y N 2.696 122.995 120.300 -0.001 0.000 2.353 160 Y HA 0.403 4.950 4.550 -0.005 0.000 0.340 160 Y C -0.232 175.686 175.900 0.030 0.000 0.972 160 Y CA -1.506 56.600 58.100 0.010 0.000 1.157 160 Y CB 1.432 39.789 38.460 -0.171 0.000 1.157 160 Y HN 0.056 nan 8.280 nan 0.000 0.495 161 R N 2.338 122.992 120.500 0.257 0.000 2.255 161 R HA 0.599 4.936 4.340 -0.005 0.000 0.326 161 R C -1.671 174.670 176.300 0.069 0.000 0.986 161 R CA -0.506 55.678 56.100 0.140 0.000 0.847 161 R CB 0.414 30.787 30.300 0.122 0.000 1.111 161 R HN 0.430 nan 8.270 nan 0.000 0.452 162 V N 5.765 125.649 119.914 -0.048 0.000 2.715 162 V HA 0.211 4.328 4.120 -0.005 0.000 0.299 162 V C 0.334 176.182 176.094 -0.410 0.000 1.054 162 V CA -0.226 61.906 62.300 -0.279 0.000 1.077 162 V CB 0.972 32.485 31.823 -0.517 0.000 0.972 162 V HN 0.638 nan 8.190 nan 0.000 0.484 163 I N 5.059 125.381 120.570 -0.413 0.000 2.355 163 I HA 0.332 4.499 4.170 -0.005 0.000 0.288 163 I C -0.225 175.624 176.117 -0.448 0.000 0.999 163 I CA -0.489 60.605 61.300 -0.345 0.000 1.163 163 I CB 1.143 39.033 38.000 -0.183 0.000 1.316 163 I HN 0.473 nan 8.210 nan 0.000 0.454 164 F N 5.111 124.926 119.950 -0.225 0.000 2.752 164 F HA 0.267 4.792 4.527 -0.005 0.000 0.332 164 F C 1.588 177.183 175.800 -0.340 0.000 1.188 164 F CA -0.200 57.582 58.000 -0.363 0.000 1.296 164 F CB -0.602 37.944 39.000 -0.757 0.000 1.526 164 F HN 0.407 nan 8.300 nan 0.000 0.576 165 N N 1.430 120.064 118.700 -0.109 0.000 2.571 165 N HA -0.090 4.647 4.740 -0.005 0.000 0.189 165 N C 0.044 175.504 175.510 -0.082 0.000 1.154 165 N CA 0.436 53.427 53.050 -0.097 0.000 0.907 165 N CB -0.189 38.246 38.487 -0.086 0.000 0.977 165 N HN 0.445 nan 8.380 nan 0.000 0.449 166 N N -0.705 117.951 118.700 -0.073 0.000 2.646 166 N HA 0.352 5.089 4.740 -0.005 0.000 0.296 166 N C -0.082 175.395 175.510 -0.056 0.000 1.886 166 N CA -0.386 52.632 53.050 -0.053 0.000 0.855 166 N CB 0.450 38.925 38.487 -0.019 0.000 1.336 166 N HN 0.007 nan 8.380 nan 0.000 0.496 167 G N -0.589 108.118 108.800 -0.154 0.000 2.719 167 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.686 167 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.686 167 G C 0.013 174.758 174.900 -0.259 0.000 1.201 167 G CA -0.714 44.261 45.100 -0.209 0.000 0.768 167 G HN 0.104 nan 8.290 nan 0.000 0.629 168 F N 0.914 120.713 119.950 -0.253 0.000 2.216 168 F HA -0.048 4.476 4.527 -0.004 0.000 0.300 168 F C 2.662 178.431 175.800 -0.052 0.000 1.085 168 F CA 1.857 59.497 58.000 -0.600 0.000 1.326 168 F CB -0.139 38.314 39.000 -0.912 0.000 1.027 168 F HN 0.643 nan 8.300 nan 0.000 0.497 169 D N -0.352 120.190 120.400 0.236 0.000 2.158 169 D HA -0.177 4.460 4.640 -0.005 0.000 0.197 169 D C 2.338 178.784 176.300 0.242 0.000 0.995 169 D CA 1.359 55.514 54.000 0.257 0.000 0.846 169 D CB -1.488 39.402 40.800 0.150 0.000 0.941 169 D HN 0.290 nan 8.370 nan 0.000 0.456 170 G N -0.011 108.898 108.800 0.182 0.000 2.471 170 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.219 170 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.219 170 G C 1.625 176.667 174.900 0.237 0.000 1.125 170 G CA 0.574 45.782 45.100 0.180 0.000 0.775 170 G HN 0.491 nan 8.290 nan 0.000 0.548 171 G N 0.642 109.663 108.800 0.369 0.000 2.534 171 G HA2 -0.013 3.944 3.960 -0.005 0.000 0.217 171 G HA3 -0.013 3.944 3.960 -0.005 0.000 0.217 171 G C 1.853 176.982 174.900 0.380 0.000 1.128 171 G CA 1.311 46.665 45.100 0.424 0.000 0.784 171 G HN 0.621 nan 8.290 nan 0.000 0.542 172 V N -0.890 119.270 119.914 0.409 0.000 2.343 172 V HA -0.197 3.920 4.120 -0.005 0.000 0.247 172 V C 2.431 178.661 176.094 0.227 0.000 1.051 172 V CA 2.432 64.911 62.300 0.299 0.000 1.036 172 V CB -0.950 31.005 31.823 0.220 0.000 0.654 172 V HN 0.406 nan 8.190 nan 0.000 0.451 173 H N 1.430 120.568 119.070 0.112 0.000 2.352 173 H HA -0.110 4.443 4.556 -0.005 0.000 0.299 173 H C 2.165 177.517 175.328 0.039 0.000 1.097 173 H CA 2.657 58.742 56.048 0.062 0.000 1.311 173 H CB -0.955 28.837 29.762 0.051 0.000 1.377 173 H HN 0.464 nan 8.280 nan 0.000 0.504 174 T N 0.714 115.148 114.554 -0.200 0.000 2.821 174 T HA -0.024 4.323 4.350 -0.005 0.000 0.267 174 T C 2.317 176.936 174.700 -0.135 0.000 1.046 174 T CA 1.327 63.252 62.100 -0.292 0.000 1.139 174 T CB -0.230 68.489 68.868 -0.248 0.000 0.871 174 T HN 0.293 nan 8.240 nan 0.000 0.454 175 I N 0.788 121.346 120.570 -0.020 0.000 2.208 175 I HA -0.192 3.975 4.170 -0.005 0.000 0.245 175 I C 2.506 178.629 176.117 0.010 0.000 1.097 175 I CA 1.367 62.675 61.300 0.014 0.000 1.363 175 I CB -0.273 37.787 38.000 0.100 0.000 1.051 175 I HN 0.160 nan 8.210 nan 0.000 0.413 176 K N 0.352 120.779 120.400 0.046 0.000 2.147 176 K HA -0.157 4.161 4.320 -0.005 0.000 0.205 176 K C 1.916 178.533 176.600 0.029 0.000 1.049 176 K CA 1.028 57.350 56.287 0.058 0.000 0.936 176 K CB -0.026 32.541 32.500 0.112 0.000 0.722 176 K HN 0.257 nan 8.250 nan 0.000 0.446 177 E N 0.644 120.836 120.200 -0.013 0.000 2.285 177 E HA -0.062 4.285 4.350 -0.005 0.000 0.194 177 E C 1.918 178.460 176.600 -0.098 0.000 0.997 177 E CA 0.579 56.951 56.400 -0.047 0.000 0.845 177 E CB 0.099 29.742 29.700 -0.096 0.000 0.782 177 E HN 0.332 nan 8.360 nan 0.000 0.491 178 L N 0.716 121.868 121.223 -0.119 0.000 2.179 178 L HA -0.066 4.271 4.340 -0.005 0.000 0.208 178 L C 2.500 179.354 176.870 -0.026 0.000 1.096 178 L CA 0.679 55.434 54.840 -0.141 0.000 0.779 178 L CB -0.473 41.493 42.059 -0.154 0.000 0.922 178 L HN 0.052 nan 8.230 nan 0.000 0.443 179 V N -2.783 117.127 119.914 -0.007 0.000 2.626 179 V HA -0.117 4.000 4.120 -0.005 0.000 0.252 179 V C 2.546 178.651 176.094 0.018 0.000 1.067 179 V CA 1.429 63.738 62.300 0.016 0.000 1.081 179 V CB -1.060 30.776 31.823 0.021 0.000 0.686 179 V HN 0.274 nan 8.190 nan 0.000 0.468 180 A N 0.257 123.081 122.820 0.006 0.000 1.873 180 A HA -0.120 4.197 4.320 -0.005 0.000 0.215 180 A C 2.354 179.943 177.584 0.008 0.000 1.186 180 A CA 1.948 53.990 52.037 0.008 0.000 0.616 180 A CB -0.611 18.392 19.000 0.005 0.000 0.823 180 A HN 0.512 nan 8.150 nan 0.000 0.442 181 K N -0.330 120.064 120.400 -0.010 0.000 2.000 181 K HA -0.167 4.150 4.320 -0.005 0.000 0.218 181 K C 2.000 178.641 176.600 0.069 0.000 1.053 181 K CA 1.971 58.266 56.287 0.013 0.000 0.946 181 K CB -0.705 31.768 32.500 -0.045 0.000 0.723 181 K HN 0.300 nan 8.250 nan 0.000 0.446 182 V N 1.326 121.295 119.914 0.091 0.000 2.282 182 V HA -0.308 3.809 4.120 -0.005 0.000 0.249 182 V C 2.526 178.641 176.094 0.035 0.000 1.057 182 V CA 2.140 64.475 62.300 0.057 0.000 1.032 182 V CB -0.660 31.182 31.823 0.031 0.000 0.645 182 V HN 0.420 nan 8.190 nan 0.000 0.447 183 R N 0.013 120.532 120.500 0.032 0.000 2.196 183 R HA -0.272 4.065 4.340 -0.005 0.000 0.234 183 R C 2.423 178.737 176.300 0.024 0.000 1.113 183 R CA 2.555 58.671 56.100 0.026 0.000 0.899 183 R CB -0.475 29.839 30.300 0.024 0.000 0.863 183 R HN 0.535 nan 8.270 nan 0.000 0.430 184 E N 0.266 120.481 120.200 0.024 0.000 2.005 184 E HA -0.221 4.126 4.350 -0.005 0.000 0.198 184 E C 2.000 178.615 176.600 0.025 0.000 1.010 184 E CA 1.674 58.087 56.400 0.023 0.000 0.825 184 E CB -0.316 29.397 29.700 0.022 0.000 0.769 184 E HN 0.443 nan 8.360 nan 0.000 0.456 185 E N 0.550 120.770 120.200 0.034 0.000 2.132 185 E HA -0.246 4.101 4.350 -0.005 0.000 0.218 185 E C 1.581 178.194 176.600 0.020 0.000 1.058 185 E CA 1.273 57.694 56.400 0.035 0.000 0.882 185 E CB -0.188 29.543 29.700 0.051 0.000 0.774 185 E HN 0.066 nan 8.360 nan 0.000 0.467 186 R N 0.000 120.510 120.500 0.016 0.000 2.786 186 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 186 R CA 0.000 56.105 56.100 0.009 0.000 0.921 186 R CB 0.000 30.304 30.300 0.007 0.000 0.687 186 R HN 0.000 nan 8.270 nan 0.000 0.535