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 2nvz_1_E DATA FIRST_RESID 3 DATA SEQUENCE QENERNISRL WRAFRTVKEM VKDRGYFITQ EEVELPLEDF KAKYCDXXXR DATA SEQUENCE PQRKMMSFQA NPTEESISKF PDMGSLWVEF XXXXXXXXXX XXTFVIHIQE DATA SEQUENCE KNFQTGIFVX XXXXTPSAMK LVPSIPPATI ETFNEAALVV NITHHELVPK DATA SEQUENCE HIRLSSDEKR ELLKRYRLKE SQLPRIQRAD PVALYLGLKR GEVVKIIRKS DATA SEQUENCE ETSGRYASYR ICM 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.003 176.000 0.006 0.000 1.003 3 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 3 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 4 E N -0.139 120.066 120.200 0.007 0.000 2.394 4 E HA 0.238 4.588 4.350 -0.000 0.000 0.191 4 E C 0.084 176.692 176.600 0.014 0.000 1.044 4 E CA 0.163 56.570 56.400 0.012 0.000 0.939 4 E CB -0.006 29.701 29.700 0.012 0.000 1.089 4 E HN 0.445 nan 8.360 nan 0.000 0.456 5 N N -0.019 118.688 118.700 0.011 0.000 2.250 5 N HA -0.012 4.728 4.740 -0.000 0.000 0.190 5 N C 1.089 176.607 175.510 0.014 0.000 1.116 5 N CA 0.224 53.280 53.050 0.011 0.000 0.881 5 N CB 0.467 38.956 38.487 0.003 0.000 1.006 5 N HN 0.151 nan 8.380 nan 0.000 0.491 6 E N 0.729 120.937 120.200 0.012 0.000 2.122 6 E HA 0.057 4.407 4.350 -0.000 0.000 0.190 6 E C 1.439 178.058 176.600 0.032 0.000 0.977 6 E CA 0.509 56.916 56.400 0.011 0.000 0.820 6 E CB 0.351 30.052 29.700 0.001 0.000 0.770 6 E HN 0.323 nan 8.360 nan 0.000 0.462 7 R N 0.312 120.835 120.500 0.039 0.000 2.100 7 R HA 0.062 4.402 4.340 -0.000 0.000 0.220 7 R C 2.180 178.523 176.300 0.071 0.000 1.091 7 R CA 0.594 56.729 56.100 0.058 0.000 0.986 7 R CB -0.373 29.955 30.300 0.047 0.000 0.888 7 R HN 0.198 nan 8.270 nan 0.000 0.444 8 N N 0.795 119.528 118.700 0.055 0.000 2.314 8 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 8 N C 1.468 177.029 175.510 0.084 0.000 1.007 8 N CA 1.008 54.092 53.050 0.057 0.000 0.883 8 N CB 0.088 38.598 38.487 0.039 0.000 0.969 8 N HN 0.128 nan 8.380 nan 0.000 0.441 9 I N -0.888 119.742 120.570 0.101 0.000 3.445 9 I HA 0.043 4.213 4.170 -0.000 0.000 0.288 9 I C 1.942 178.205 176.117 0.243 0.000 1.198 9 I CA 0.444 61.840 61.300 0.161 0.000 1.417 9 I CB -0.305 37.768 38.000 0.121 0.000 1.205 9 I HN -0.115 nan 8.210 nan 0.000 0.448 10 S N 0.465 116.281 115.700 0.194 0.000 2.488 10 S HA -0.176 4.294 4.470 -0.000 0.000 0.246 10 S C 2.031 176.807 174.600 0.295 0.000 0.992 10 S CA 1.587 59.947 58.200 0.266 0.000 0.963 10 S CB -0.387 62.911 63.200 0.165 0.000 0.754 10 S HN 0.537 nan 8.310 nan 0.000 0.519 11 R N -0.711 119.912 120.500 0.206 0.000 2.121 11 R HA 0.314 4.654 4.340 -0.000 0.000 0.206 11 R C 1.554 177.943 176.300 0.149 0.000 1.094 11 R CA 0.403 56.587 56.100 0.139 0.000 1.055 11 R CB -0.469 29.884 30.300 0.089 0.000 0.964 11 R HN 0.267 nan 8.270 nan 0.000 0.473 12 L N 0.827 122.165 121.223 0.193 0.000 2.711 12 L HA -0.031 4.309 4.340 -0.000 0.000 0.242 12 L C 1.076 178.158 176.870 0.354 0.000 1.153 12 L CA 0.863 55.841 54.840 0.231 0.000 0.898 12 L CB -0.155 42.029 42.059 0.208 0.000 1.044 12 L HN 0.300 nan 8.230 nan 0.000 0.437 13 W N -0.999 120.380 121.300 0.131 0.000 2.699 13 W HA 0.061 4.721 4.660 0.000 0.000 0.265 13 W C 2.146 178.597 176.519 -0.113 0.000 1.210 13 W CA 0.323 57.641 57.345 -0.044 0.000 1.414 13 W CB 0.077 29.564 29.460 0.045 0.000 1.043 13 W HN -0.106 nan 8.180 nan 0.000 0.599 14 R N 0.677 121.011 120.500 -0.277 0.000 2.115 14 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 14 R C 2.321 178.460 176.300 -0.269 0.000 1.111 14 R CA 1.240 57.055 56.100 -0.476 0.000 0.976 14 R CB -0.958 29.186 30.300 -0.261 0.000 0.870 14 R HN 0.238 nan 8.270 nan 0.000 0.445 15 A N 1.520 124.290 122.820 -0.084 0.000 1.884 15 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 15 A C 1.928 179.538 177.584 0.043 0.000 1.197 15 A CA 1.447 53.484 52.037 -0.000 0.000 0.637 15 A CB -0.707 18.359 19.000 0.111 0.000 0.827 15 A HN 0.259 nan 8.150 nan 0.000 0.450 16 F N 0.214 120.094 119.950 -0.116 0.000 2.031 16 F HA -0.174 4.353 4.527 -0.000 0.000 0.295 16 F C 2.401 178.056 175.800 -0.241 0.000 1.133 16 F CA 2.045 59.959 58.000 -0.142 0.000 1.188 16 F CB -0.695 38.105 39.000 -0.334 0.000 0.974 16 F HN 0.280 nan 8.300 nan 0.000 0.473 17 R N -0.330 119.983 120.500 -0.312 0.000 2.196 17 R HA -0.254 4.086 4.340 -0.000 0.000 0.259 17 R C 1.888 177.998 176.300 -0.317 0.000 1.154 17 R CA 2.691 58.552 56.100 -0.398 0.000 0.976 17 R CB -0.838 29.115 30.300 -0.579 0.000 0.888 17 R HN 0.418 nan 8.270 nan 0.000 0.453 18 T N -0.288 114.104 114.554 -0.270 0.000 2.701 18 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 18 T C 1.927 176.521 174.700 -0.176 0.000 1.040 18 T CA 1.425 63.404 62.100 -0.201 0.000 1.147 18 T CB -0.412 68.359 68.868 -0.162 0.000 0.865 18 T HN 0.090 nan 8.240 nan 0.000 0.426 19 V N 2.204 121.983 119.914 -0.225 0.000 2.282 19 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 19 V C 2.666 178.621 176.094 -0.233 0.000 1.057 19 V CA 1.514 63.663 62.300 -0.251 0.000 1.032 19 V CB -0.632 31.042 31.823 -0.247 0.000 0.645 19 V HN 0.393 nan 8.190 nan 0.000 0.447 20 K N 0.246 120.462 120.400 -0.307 0.000 2.044 20 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 20 K C 2.093 178.622 176.600 -0.118 0.000 1.049 20 K CA 1.952 58.098 56.287 -0.235 0.000 0.927 20 K CB -0.419 31.890 32.500 -0.320 0.000 0.713 20 K HN 0.611 nan 8.250 nan 0.000 0.443 21 E N 0.408 120.547 120.200 -0.101 0.000 2.150 21 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 21 E C 2.040 178.662 176.600 0.037 0.000 0.985 21 E CA 0.737 57.139 56.400 0.003 0.000 0.814 21 E CB -0.028 29.690 29.700 0.030 0.000 0.752 21 E HN 0.243 nan 8.360 nan 0.000 0.466 22 M N 0.356 119.926 119.600 -0.050 0.000 2.081 22 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 22 M C 2.230 178.393 176.300 -0.228 0.000 1.075 22 M CA 1.291 56.419 55.300 -0.288 0.000 1.133 22 M CB 0.059 32.433 32.600 -0.377 0.000 1.330 22 M HN 0.009 nan 8.290 nan 0.000 0.414 23 V N 1.942 121.788 119.914 -0.114 0.000 2.380 23 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 23 V C 2.296 178.472 176.094 0.137 0.000 1.063 23 V CA 2.431 64.764 62.300 0.055 0.000 1.055 23 V CB -1.463 30.386 31.823 0.043 0.000 0.657 23 V HN 0.604 nan 8.190 nan 0.000 0.455 24 K N 0.162 120.587 120.400 0.041 0.000 2.057 24 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 24 K C 1.565 178.140 176.600 -0.041 0.000 1.050 24 K CA 2.019 58.324 56.287 0.030 0.000 0.935 24 K CB -0.388 32.124 32.500 0.020 0.000 0.715 24 K HN 0.336 nan 8.250 nan 0.000 0.439 25 D N 0.457 120.815 120.400 -0.070 0.000 2.347 25 D HA -0.011 4.629 4.640 -0.000 0.000 0.215 25 D C 1.759 177.939 176.300 -0.200 0.000 0.976 25 D CA 0.329 54.273 54.000 -0.094 0.000 0.884 25 D CB 0.132 40.928 40.800 -0.006 0.000 0.915 25 D HN 0.193 nan 8.370 nan 0.000 0.526 26 R N 0.087 120.435 120.500 -0.253 0.000 2.189 26 R HA 0.039 4.379 4.340 -0.000 0.000 0.218 26 R C 1.049 176.993 176.300 -0.594 0.000 1.074 26 R CA 0.770 56.650 56.100 -0.366 0.000 0.991 26 R CB 0.023 30.177 30.300 -0.244 0.000 0.883 26 R HN 0.183 nan 8.270 nan 0.000 0.457 27 G N 0.166 108.665 108.800 -0.501 0.000 2.618 27 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.180 27 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.180 27 G C -0.588 174.002 174.900 -0.518 0.000 1.092 27 G CA -0.548 44.257 45.100 -0.492 0.000 0.856 27 G HN 0.259 nan 8.290 nan 0.000 0.496 28 Y N -1.668 118.603 120.300 -0.050 0.000 2.773 28 Y HA 0.768 5.318 4.550 -0.000 0.000 0.323 28 Y C 1.011 176.940 175.900 0.049 0.000 1.183 28 Y CA -1.536 56.586 58.100 0.037 0.000 1.144 28 Y CB 0.800 39.304 38.460 0.073 0.000 1.340 28 Y HN 0.122 nan 8.280 nan 0.000 0.531 29 F N 0.619 120.706 119.950 0.228 0.000 2.378 29 F HA 0.286 4.813 4.527 -0.000 0.000 0.290 29 F C -0.134 175.726 175.800 0.100 0.000 1.282 29 F CA 0.752 58.830 58.000 0.130 0.000 1.278 29 F CB 0.108 39.177 39.000 0.115 0.000 1.364 29 F HN 0.238 nan 8.300 nan 0.000 0.514 30 I N -0.075 120.709 120.570 0.358 0.000 7.304 30 I HA -0.193 3.977 4.170 -0.000 0.000 0.129 30 I C -0.072 176.105 176.117 0.100 0.000 1.838 30 I CA 0.069 61.482 61.300 0.188 0.000 2.037 30 I CB -0.854 37.221 38.000 0.126 0.000 3.630 30 I HN 0.722 nan 8.210 nan 0.000 0.169 31 T N 1.891 116.496 114.554 0.085 0.000 2.771 31 T HA 0.268 4.618 4.350 -0.000 0.000 0.290 31 T C 0.670 175.388 174.700 0.029 0.000 1.005 31 T CA 0.071 62.203 62.100 0.053 0.000 0.944 31 T CB 1.301 70.205 68.868 0.060 0.000 1.147 31 T HN 0.748 nan 8.240 nan 0.000 0.534 32 Q N -0.830 118.985 119.800 0.025 0.000 2.424 32 Q HA 0.021 4.361 4.340 -0.000 0.000 0.204 32 Q C 2.049 178.064 176.000 0.025 0.000 0.933 32 Q CA 0.407 56.222 55.803 0.019 0.000 0.929 32 Q CB 0.073 28.824 28.738 0.021 0.000 1.037 32 Q HN 0.745 nan 8.270 nan 0.000 0.511 33 E N 0.440 120.659 120.200 0.032 0.000 2.107 33 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 33 E C 1.315 177.940 176.600 0.042 0.000 0.982 33 E CA 0.733 57.156 56.400 0.038 0.000 0.809 33 E CB 0.153 29.877 29.700 0.040 0.000 0.756 33 E HN 0.352 nan 8.360 nan 0.000 0.459 34 E N 0.306 120.526 120.200 0.033 0.000 2.418 34 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 34 E C 1.587 178.201 176.600 0.022 0.000 1.026 34 E CA 0.155 56.574 56.400 0.031 0.000 0.862 34 E CB 0.433 30.134 29.700 0.001 0.000 0.799 34 E HN 0.025 nan 8.360 nan 0.000 0.518 35 V N 0.361 120.278 119.914 0.004 0.000 2.423 35 V HA -0.093 4.027 4.120 -0.000 0.000 0.233 35 V C 1.278 177.374 176.094 0.004 0.000 1.067 35 V CA 0.955 63.237 62.300 -0.030 0.000 1.073 35 V CB -0.305 31.491 31.823 -0.045 0.000 0.715 35 V HN 0.113 nan 8.190 nan 0.000 0.485 36 E N 1.080 121.297 120.200 0.028 0.000 2.401 36 E HA -0.045 4.305 4.350 -0.000 0.000 0.203 36 E C 0.269 176.948 176.600 0.131 0.000 1.229 36 E CA -0.204 56.234 56.400 0.063 0.000 1.000 36 E CB -0.546 29.187 29.700 0.055 0.000 1.052 36 E HN 0.308 nan 8.360 nan 0.000 0.497 37 L N 1.855 123.174 121.223 0.160 0.000 2.700 37 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 37 L C -2.267 174.822 176.870 0.365 0.000 1.176 37 L CA -0.967 54.014 54.840 0.235 0.000 0.961 37 L CB 0.287 42.506 42.059 0.267 0.000 1.249 37 L HN -0.112 nan 8.230 nan 0.000 0.487 38 P HA 0.019 nan 4.420 nan 0.000 0.272 38 P C 0.587 177.844 177.300 -0.073 0.000 1.240 38 P CA -0.562 62.624 63.100 0.143 0.000 0.791 38 P CB 0.642 32.377 31.700 0.058 0.000 0.978 39 L N 1.186 122.156 121.223 -0.420 0.000 2.043 39 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 39 L C 2.064 178.750 176.870 -0.307 0.000 1.075 39 L CA 1.994 56.406 54.840 -0.714 0.000 0.752 39 L CB -0.968 40.697 42.059 -0.656 0.000 0.891 39 L HN 0.333 nan 8.230 nan 0.000 0.432 40 E N -0.135 119.963 120.200 -0.170 0.000 2.070 40 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 40 E C 1.902 178.471 176.600 -0.053 0.000 1.004 40 E CA 1.922 58.266 56.400 -0.095 0.000 0.805 40 E CB -0.446 29.218 29.700 -0.060 0.000 0.744 40 E HN 0.629 nan 8.360 nan 0.000 0.451 41 D N -0.133 120.264 120.400 -0.005 0.000 2.103 41 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 41 D C 1.762 178.115 176.300 0.088 0.000 0.978 41 D CA 0.537 54.562 54.000 0.040 0.000 0.829 41 D CB -0.467 40.381 40.800 0.080 0.000 0.981 41 D HN 0.114 nan 8.370 nan 0.000 0.464 42 F N 1.407 121.329 119.950 -0.047 0.000 2.161 42 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 42 F C 2.194 177.969 175.800 -0.043 0.000 1.089 42 F CA 1.109 59.111 58.000 0.003 0.000 1.282 42 F CB 0.160 39.179 39.000 0.033 0.000 1.010 42 F HN -0.187 nan 8.300 nan 0.000 0.485 43 K N 0.693 121.028 120.400 -0.109 0.000 2.044 43 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 43 K C 1.373 177.855 176.600 -0.196 0.000 1.049 43 K CA 1.600 57.776 56.287 -0.185 0.000 0.927 43 K CB -0.333 32.092 32.500 -0.125 0.000 0.713 43 K HN 0.240 nan 8.250 nan 0.000 0.443 44 A N -0.073 122.659 122.820 -0.148 0.000 2.577 44 A HA 0.170 4.490 4.320 -0.000 0.000 0.280 44 A C 1.277 178.748 177.584 -0.188 0.000 1.331 44 A CA -0.257 51.691 52.037 -0.148 0.000 0.935 44 A CB 0.076 19.013 19.000 -0.104 0.000 1.082 44 A HN 0.313 nan 8.150 nan 0.000 0.525 45 K N -1.677 118.570 120.400 -0.255 0.000 2.403 45 K HA 0.259 4.579 4.320 -0.000 0.000 0.199 45 K C -0.381 175.795 176.600 -0.708 0.000 1.199 45 K CA 0.617 56.656 56.287 -0.414 0.000 0.924 45 K CB 0.458 32.794 32.500 -0.272 0.000 1.137 45 K HN 0.431 nan 8.250 nan 0.000 0.510 46 Y N -0.689 119.371 120.300 -0.400 0.000 2.685 46 Y HA 0.311 4.861 4.550 -0.000 0.000 0.257 46 Y C -0.556 175.104 175.900 -0.400 0.000 1.053 46 Y CA -0.925 56.927 58.100 -0.413 0.000 1.106 46 Y CB 1.191 39.333 38.460 -0.530 0.000 1.193 46 Y HN -0.007 nan 8.280 nan 0.000 0.602 47 C N -0.284 118.882 119.300 -0.223 0.000 3.323 47 C HA 0.366 4.826 4.460 -0.000 0.000 0.324 47 C C -0.200 174.709 174.990 -0.134 0.000 1.428 47 C CA -0.636 58.268 59.018 -0.190 0.000 1.368 47 C CB 1.182 28.777 27.740 -0.242 0.000 1.731 47 C HN 0.568 nan 8.230 nan 0.000 0.455 53 P HA 0.121 nan 4.420 nan 0.000 0.291 53 P C -0.820 176.429 177.300 -0.085 0.000 1.340 53 P CA -0.429 62.601 63.100 -0.117 0.000 0.799 53 P CB 0.999 32.591 31.700 -0.179 0.000 0.917 54 Q N 2.857 122.613 119.800 -0.074 0.000 2.281 54 Q HA 0.096 4.436 4.340 -0.000 0.000 0.267 54 Q C 1.266 177.221 176.000 -0.074 0.000 1.053 54 Q CA 0.057 55.831 55.803 -0.049 0.000 0.905 54 Q CB 1.067 29.789 28.738 -0.028 0.000 1.195 54 Q HN 0.377 nan 8.270 nan 0.000 0.398 55 R N 2.540 123.008 120.500 -0.053 0.000 2.075 55 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 55 R C 1.803 178.057 176.300 -0.077 0.000 1.140 55 R CA 1.389 57.450 56.100 -0.065 0.000 0.928 55 R CB -0.136 30.199 30.300 0.059 0.000 0.834 55 R HN 0.529 nan 8.270 nan 0.000 0.429 56 K N 0.294 120.685 120.400 -0.015 0.000 2.137 56 K HA -0.224 4.096 4.320 -0.000 0.000 0.216 56 K C 1.324 177.925 176.600 0.002 0.000 1.052 56 K CA 1.765 58.057 56.287 0.008 0.000 0.939 56 K CB -0.231 32.291 32.500 0.038 0.000 0.724 56 K HN 0.140 nan 8.250 nan 0.000 0.465 57 M N 0.454 120.053 119.600 -0.001 0.000 3.462 57 M HA 0.156 4.636 4.480 -0.000 0.000 0.219 57 M C 0.483 176.804 176.300 0.035 0.000 1.207 57 M CA -0.021 55.302 55.300 0.038 0.000 1.284 57 M CB 0.456 33.089 32.600 0.055 0.000 1.160 57 M HN 0.159 nan 8.290 nan 0.000 0.598 58 M N -1.300 118.232 119.600 -0.112 0.000 2.241 58 M HA 0.239 4.719 4.480 -0.000 0.000 0.374 58 M C -0.222 175.936 176.300 -0.238 0.000 0.922 58 M CA 0.102 55.183 55.300 -0.366 0.000 1.031 58 M CB 0.846 32.925 32.600 -0.870 0.000 1.864 58 M HN 0.155 nan 8.290 nan 0.000 0.636 59 S N 1.440 117.061 115.700 -0.131 0.000 2.612 59 S HA 0.493 4.963 4.470 -0.000 0.000 0.253 59 S C -0.387 174.230 174.600 0.028 0.000 1.346 59 S CA 0.057 58.122 58.200 -0.225 0.000 0.976 59 S CB 0.348 63.296 63.200 -0.419 0.000 0.949 59 S HN 0.435 nan 8.310 nan 0.000 0.584 60 F N -2.230 117.433 119.950 -0.478 0.000 2.843 60 F HA 0.401 4.927 4.527 -0.000 0.000 0.323 60 F C -1.106 174.582 175.800 -0.187 0.000 1.142 60 F CA -1.461 56.426 58.000 -0.188 0.000 0.925 60 F CB 0.613 39.608 39.000 -0.007 0.000 1.277 60 F HN 0.587 nan 8.300 nan 0.000 0.446 61 Q N 2.411 122.424 119.800 0.355 0.000 2.256 61 Q HA 0.873 5.213 4.340 -0.000 0.000 0.232 61 Q C -1.188 174.968 176.000 0.260 0.000 0.965 61 Q CA -0.711 55.318 55.803 0.376 0.000 0.908 61 Q CB 2.019 31.110 28.738 0.588 0.000 1.209 61 Q HN 1.263 nan 8.270 nan 0.000 0.489 62 A N 2.084 124.975 122.820 0.118 0.000 2.359 62 A HA 0.508 4.828 4.320 -0.000 0.000 0.303 62 A C -1.277 176.289 177.584 -0.031 0.000 1.066 62 A CA -0.876 51.163 52.037 0.003 0.000 0.730 62 A CB 1.282 20.134 19.000 -0.246 0.000 1.211 62 A HN 0.740 nan 8.150 nan 0.000 0.439 63 N N 2.268 121.019 118.700 0.085 0.000 2.430 63 N HA 0.640 5.380 4.740 -0.000 0.000 0.298 63 N C -2.924 172.837 175.510 0.419 0.000 1.130 63 N CA -1.338 51.818 53.050 0.177 0.000 0.894 63 N CB 2.349 40.892 38.487 0.094 0.000 1.209 63 N HN 0.428 nan 8.380 nan 0.000 0.503 64 P HA 0.135 nan 4.420 nan 0.000 0.281 64 P C -0.461 177.132 177.300 0.488 0.000 1.249 64 P CA -0.256 63.166 63.100 0.537 0.000 0.810 64 P CB 0.350 32.277 31.700 0.378 0.000 1.008 65 T N -1.388 113.269 114.554 0.172 0.000 2.928 65 T HA 0.068 4.418 4.350 -0.000 0.000 0.305 65 T C 0.842 175.559 174.700 0.028 0.000 1.035 65 T CA -0.459 61.534 62.100 -0.179 0.000 1.145 65 T CB -0.019 68.668 68.868 -0.301 0.000 0.963 65 T HN 0.366 nan 8.240 nan 0.000 0.545 66 E N 1.066 121.299 120.200 0.056 0.000 2.352 66 E HA -0.042 4.308 4.350 -0.000 0.000 0.197 66 E C 1.010 177.634 176.600 0.041 0.000 1.224 66 E CA 0.152 56.611 56.400 0.098 0.000 1.118 66 E CB 0.044 29.827 29.700 0.137 0.000 1.198 66 E HN 0.904 nan 8.360 nan 0.000 0.454 67 E N -0.605 119.604 120.200 0.015 0.000 2.414 67 E HA 0.016 4.366 4.350 -0.000 0.000 0.208 67 E C 1.476 178.118 176.600 0.070 0.000 0.820 67 E CA 0.147 56.558 56.400 0.018 0.000 1.143 67 E CB 0.394 30.078 29.700 -0.025 0.000 1.150 67 E HN -0.002 nan 8.360 nan 0.000 0.540 68 S N 1.583 117.336 115.700 0.089 0.000 2.355 68 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 68 S C 1.827 176.566 174.600 0.232 0.000 1.031 68 S CA 0.629 58.945 58.200 0.194 0.000 0.993 68 S CB -0.131 63.116 63.200 0.078 0.000 0.859 68 S HN 0.305 nan 8.310 nan 0.000 0.453 69 I N 1.991 122.653 120.570 0.154 0.000 2.462 69 I HA -0.207 3.963 4.170 -0.000 0.000 0.259 69 I C 2.507 178.672 176.117 0.079 0.000 1.156 69 I CA 0.989 62.364 61.300 0.125 0.000 1.417 69 I CB -1.244 36.819 38.000 0.104 0.000 1.088 69 I HN 0.296 nan 8.210 nan 0.000 0.442 70 S N 1.388 117.124 115.700 0.061 0.000 2.354 70 S HA -0.191 4.279 4.470 -0.000 0.000 0.219 70 S C 1.612 176.180 174.600 -0.052 0.000 1.035 70 S CA 1.929 60.134 58.200 0.009 0.000 1.037 70 S CB -0.003 63.200 63.200 0.005 0.000 0.956 70 S HN 0.643 nan 8.310 nan 0.000 0.428 71 K N -0.735 119.583 120.400 -0.136 0.000 2.478 71 K HA 0.250 4.570 4.320 -0.000 0.000 0.205 71 K C -0.935 175.275 176.600 -0.652 0.000 1.033 71 K CA -0.210 55.861 56.287 -0.360 0.000 1.091 71 K CB 0.127 32.370 32.500 -0.427 0.000 0.844 71 K HN 0.349 nan 8.250 nan 0.000 0.507 72 F N 2.127 122.078 119.950 0.002 0.000 2.809 72 F HA 0.309 4.836 4.527 -0.000 0.000 0.369 72 F C -2.285 173.528 175.800 0.023 0.000 1.225 72 F CA -2.007 55.996 58.000 0.006 0.000 1.201 72 F CB 2.008 40.999 39.000 -0.015 0.000 1.527 72 F HN -0.062 nan 8.300 nan 0.000 0.565 73 P HA 0.201 nan 4.420 nan 0.000 0.249 73 P C -0.199 177.167 177.300 0.110 0.000 1.583 73 P CA 0.379 63.543 63.100 0.107 0.000 0.988 73 P CB 0.548 32.283 31.700 0.058 0.000 1.530 74 D N -1.525 118.961 120.400 0.143 0.000 2.412 74 D HA 0.086 4.726 4.640 -0.000 0.000 0.298 74 D C 0.610 176.997 176.300 0.145 0.000 1.136 74 D CA 0.126 54.201 54.000 0.125 0.000 0.988 74 D CB -0.010 40.858 40.800 0.113 0.000 1.712 74 D HN 0.143 nan 8.370 nan 0.000 0.503 75 M N 1.137 120.836 119.600 0.165 0.000 2.188 75 M HA 0.374 4.854 4.480 -0.000 0.000 0.354 75 M C 0.619 177.063 176.300 0.240 0.000 1.342 75 M CA 0.776 56.176 55.300 0.167 0.000 1.117 75 M CB 0.720 33.354 32.600 0.056 0.000 1.670 75 M HN 0.220 nan 8.290 nan 0.000 0.466 76 G N 1.654 110.663 108.800 0.349 0.000 4.242 76 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.159 76 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.159 76 G C -0.383 174.684 174.900 0.278 0.000 0.921 76 G CA -0.402 44.941 45.100 0.405 0.000 0.910 76 G HN 0.566 nan 8.290 nan 0.000 0.419 77 S N 1.331 117.174 115.700 0.239 0.000 2.642 77 S HA 0.632 5.102 4.470 -0.000 0.000 0.309 77 S C -0.411 174.427 174.600 0.396 0.000 1.125 77 S CA -0.185 58.193 58.200 0.296 0.000 1.055 77 S CB 0.872 64.178 63.200 0.176 0.000 1.157 77 S HN 0.404 nan 8.310 nan 0.000 0.513 78 L N 3.340 124.663 121.223 0.166 0.000 2.322 78 L HA 0.779 5.119 4.340 -0.000 0.000 0.269 78 L C -1.284 175.540 176.870 -0.077 0.000 1.012 78 L CA -0.539 54.277 54.840 -0.040 0.000 0.815 78 L CB 1.516 43.314 42.059 -0.434 0.000 1.295 78 L HN 0.733 nan 8.230 nan 0.000 0.438 79 W N 5.206 126.233 121.300 -0.456 0.000 3.405 79 W HA 0.584 5.244 4.660 -0.000 0.000 0.329 79 W C -2.436 173.861 176.519 -0.369 0.000 1.142 79 W CA -0.677 56.326 57.345 -0.570 0.000 1.235 79 W CB 1.652 30.472 29.460 -1.066 0.000 1.341 79 W HN 0.270 nan 8.180 nan 0.000 0.481 80 V N 4.542 123.780 119.914 -1.126 0.000 2.495 80 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 80 V C -0.386 175.058 176.094 -1.083 0.000 1.031 80 V CA -0.579 61.133 62.300 -0.980 0.000 0.871 80 V CB 1.638 32.847 31.823 -1.023 0.000 0.988 80 V HN 0.604 nan 8.190 nan 0.000 0.432 81 E N 2.185 121.972 120.200 -0.689 0.000 2.433 81 E HA 0.739 5.089 4.350 -0.000 0.000 0.273 81 E C -1.879 174.535 176.600 -0.310 0.000 0.950 81 E CA -0.558 55.542 56.400 -0.499 0.000 0.796 81 E CB 2.340 31.695 29.700 -0.576 0.000 1.330 81 E HN 0.401 nan 8.360 nan 0.000 0.455 96 F N 0.611 120.602 119.950 0.069 0.000 2.959 96 F HA 0.325 4.852 4.527 -0.000 0.000 0.411 96 F C 1.086 176.951 175.800 0.108 0.000 0.957 96 F CA 0.038 58.103 58.000 0.109 0.000 0.967 96 F CB 0.135 39.181 39.000 0.076 0.000 1.325 96 F HN -0.075 nan 8.300 nan 0.000 0.553 97 V N 2.292 122.179 119.914 -0.046 0.000 2.343 97 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 97 V C 2.382 178.396 176.094 -0.133 0.000 1.051 97 V CA 2.020 64.248 62.300 -0.120 0.000 1.036 97 V CB -0.766 31.034 31.823 -0.038 0.000 0.654 97 V HN 0.353 nan 8.190 nan 0.000 0.451 98 I N 0.199 120.731 120.570 -0.065 0.000 2.546 98 I HA -0.187 3.982 4.170 -0.000 0.000 0.255 98 I C 2.370 178.438 176.117 -0.083 0.000 1.163 98 I CA 1.848 63.116 61.300 -0.055 0.000 1.457 98 I CB -1.742 36.247 38.000 -0.018 0.000 1.092 98 I HN 0.405 nan 8.210 nan 0.000 0.434 99 H N 1.422 120.371 119.070 -0.202 0.000 2.422 99 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 99 H C 2.133 177.274 175.328 -0.312 0.000 1.098 99 H CA 1.805 57.714 56.048 -0.233 0.000 1.315 99 H CB 0.111 29.750 29.762 -0.205 0.000 1.382 99 H HN 0.304 nan 8.280 nan 0.000 0.523 100 I N -0.576 119.880 120.570 -0.189 0.000 2.852 100 I HA -0.089 4.081 4.170 -0.000 0.000 0.264 100 I C 2.402 178.508 176.117 -0.018 0.000 1.179 100 I CA 0.437 61.679 61.300 -0.096 0.000 1.480 100 I CB -0.110 37.809 38.000 -0.134 0.000 1.111 100 I HN 0.234 nan 8.210 nan 0.000 0.441 101 Q N 1.746 121.504 119.800 -0.070 0.000 2.030 101 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 101 Q C 2.128 178.088 176.000 -0.067 0.000 0.986 101 Q CA 2.180 57.950 55.803 -0.055 0.000 0.843 101 Q CB -0.136 28.567 28.738 -0.059 0.000 0.904 101 Q HN 0.537 nan 8.270 nan 0.000 0.420 102 E N -0.455 119.686 120.200 -0.097 0.000 2.051 102 E HA -0.108 4.242 4.350 -0.000 0.000 0.189 102 E C 1.356 177.874 176.600 -0.136 0.000 0.979 102 E CA 0.640 56.974 56.400 -0.110 0.000 0.803 102 E CB 0.027 29.654 29.700 -0.123 0.000 0.761 102 E HN 0.157 nan 8.360 nan 0.000 0.451 103 K N 0.854 121.161 120.400 -0.155 0.000 2.589 103 K HA -0.046 4.274 4.320 -0.000 0.000 0.192 103 K C -0.134 176.213 176.600 -0.420 0.000 1.029 103 K CA 0.126 56.276 56.287 -0.229 0.000 1.031 103 K CB -0.335 32.076 32.500 -0.148 0.000 0.821 103 K HN 0.240 nan 8.250 nan 0.000 0.502 104 N N 0.285 118.828 118.700 -0.261 0.000 2.699 104 N HA -0.196 4.544 4.740 -0.000 0.000 0.257 104 N C -1.184 174.087 175.510 -0.397 0.000 1.077 104 N CA 0.202 53.093 53.050 -0.265 0.000 0.702 104 N CB -0.937 37.402 38.487 -0.246 0.000 0.886 104 N HN 0.013 nan 8.380 nan 0.000 0.549 105 F N 0.038 119.956 119.950 -0.054 0.000 2.585 105 F HA 0.383 4.910 4.527 -0.000 0.000 0.350 105 F C 1.766 177.575 175.800 0.014 0.000 1.074 105 F CA -0.288 57.704 58.000 -0.012 0.000 1.032 105 F CB 1.147 40.141 39.000 -0.009 0.000 1.330 105 F HN 0.075 nan 8.300 nan 0.000 0.495 106 Q N -0.976 119.003 119.800 0.299 0.000 2.279 106 Q HA 0.171 4.511 4.340 -0.000 0.000 0.261 106 Q C -0.788 175.314 176.000 0.171 0.000 0.796 106 Q CA 0.314 56.227 55.803 0.184 0.000 0.971 106 Q CB 1.563 30.392 28.738 0.151 0.000 1.179 106 Q HN 0.609 nan 8.270 nan 0.000 0.505 107 T N 0.718 115.387 114.554 0.192 0.000 2.934 107 T HA 0.498 4.848 4.350 -0.000 0.000 0.328 107 T C -0.268 174.507 174.700 0.124 0.000 1.068 107 T CA -0.486 61.705 62.100 0.151 0.000 1.018 107 T CB 1.336 70.305 68.868 0.168 0.000 1.009 107 T HN 0.173 nan 8.240 nan 0.000 0.471 108 G N 3.546 112.432 108.800 0.143 0.000 2.335 108 G HA2 0.596 4.556 3.960 -0.000 0.000 0.314 108 G HA3 0.596 4.556 3.960 -0.000 0.000 0.314 108 G C -0.425 174.604 174.900 0.216 0.000 1.129 108 G CA -0.559 44.660 45.100 0.199 0.000 0.912 108 G HN 0.606 nan 8.290 nan 0.000 0.443 109 I N 2.183 122.845 120.570 0.153 0.000 2.412 109 I HA 0.557 4.727 4.170 -0.000 0.000 0.296 109 I C -0.667 175.476 176.117 0.042 0.000 0.987 109 I CA -1.195 60.132 61.300 0.045 0.000 1.180 109 I CB 1.362 39.257 38.000 -0.175 0.000 1.340 109 I HN 0.427 nan 8.210 nan 0.000 0.455 110 F N 5.152 125.021 119.950 -0.135 0.000 2.620 110 F HA 0.761 5.288 4.527 -0.000 0.000 0.320 110 F C -0.787 174.843 175.800 -0.284 0.000 1.069 110 F CA -0.392 57.436 58.000 -0.287 0.000 0.953 110 F CB 1.964 40.844 39.000 -0.199 0.000 1.322 110 F HN 0.172 nan 8.300 nan 0.000 0.479 118 P HA 0.050 nan 4.420 nan 0.000 0.230 118 P C 1.369 178.660 177.300 -0.015 0.000 1.158 118 P CA 0.456 63.547 63.100 -0.014 0.000 0.769 118 P CB 0.224 31.918 31.700 -0.010 0.000 0.807 119 S N -0.136 115.555 115.700 -0.014 0.000 2.377 119 S HA 0.090 4.560 4.470 -0.000 0.000 0.223 119 S C 1.952 176.540 174.600 -0.019 0.000 1.030 119 S CA 0.903 59.095 58.200 -0.013 0.000 0.970 119 S CB -0.431 62.765 63.200 -0.008 0.000 0.830 119 S HN 0.206 nan 8.310 nan 0.000 0.473 120 A N 0.254 123.057 122.820 -0.029 0.000 2.251 120 A HA 0.322 4.642 4.320 -0.000 0.000 0.209 120 A C 1.655 179.208 177.584 -0.053 0.000 1.187 120 A CA 0.236 52.247 52.037 -0.043 0.000 0.823 120 A CB -0.334 18.628 19.000 -0.063 0.000 0.846 120 A HN 0.474 nan 8.150 nan 0.000 0.486 121 M N -1.406 118.168 119.600 -0.042 0.000 2.495 121 M HA 0.069 4.549 4.480 -0.000 0.000 0.237 121 M C 1.620 177.904 176.300 -0.027 0.000 1.131 121 M CA 0.460 55.737 55.300 -0.039 0.000 1.032 121 M CB 0.123 32.702 32.600 -0.036 0.000 1.513 121 M HN 0.184 nan 8.290 nan 0.000 0.488 122 K N 0.831 121.218 120.400 -0.022 0.000 2.057 122 K HA 0.032 4.351 4.320 -0.000 0.000 0.206 122 K C 0.653 177.244 176.600 -0.014 0.000 1.050 122 K CA 0.845 57.122 56.287 -0.016 0.000 0.935 122 K CB 0.169 32.661 32.500 -0.013 0.000 0.715 122 K HN 0.160 nan 8.250 nan 0.000 0.439 123 L N 1.636 122.848 121.223 -0.018 0.000 2.648 123 L HA 0.083 4.423 4.340 -0.000 0.000 0.238 123 L C 0.606 177.468 176.870 -0.013 0.000 1.316 123 L CA 0.334 55.165 54.840 -0.015 0.000 1.241 123 L CB -0.082 41.967 42.059 -0.016 0.000 1.499 123 L HN 0.018 nan 8.230 nan 0.000 0.411 124 V N 1.429 121.338 119.914 -0.008 0.000 2.743 124 V HA 0.098 4.218 4.120 -0.000 0.000 0.237 124 V C -1.581 174.518 176.094 0.009 0.000 1.113 124 V CA 0.652 62.952 62.300 0.000 0.000 1.141 124 V CB -0.129 31.691 31.823 -0.005 0.000 0.873 124 V HN 0.465 nan 8.190 nan 0.000 0.486 125 P HA 0.265 nan 4.420 nan 0.000 0.207 125 P C 0.036 177.340 177.300 0.006 0.000 1.873 125 P CA 0.295 63.401 63.100 0.010 0.000 1.100 125 P CB 0.410 32.116 31.700 0.009 0.000 1.831 126 S N 0.555 116.258 115.700 0.005 0.000 2.733 126 S HA 0.197 4.667 4.470 -0.000 0.000 0.247 126 S C 0.650 175.250 174.600 0.000 0.000 1.043 126 S CA -0.339 57.861 58.200 0.001 0.000 1.066 126 S CB -0.089 63.109 63.200 -0.004 0.000 1.045 126 S HN 0.232 nan 8.310 nan 0.000 0.586 127 I N -0.366 120.206 120.570 0.004 0.000 2.917 127 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 127 I C -3.433 172.691 176.117 0.012 0.000 1.510 127 I CA -1.952 59.350 61.300 0.003 0.000 0.858 127 I CB -0.415 37.583 38.000 -0.004 0.000 1.862 127 I HN -0.208 nan 8.210 nan 0.000 0.615 128 P HA 0.247 nan 4.420 nan 0.000 0.267 128 P C -1.372 175.940 177.300 0.020 0.000 1.200 128 P CA -0.367 62.745 63.100 0.020 0.000 0.772 128 P CB 0.332 32.042 31.700 0.018 0.000 0.855 129 P HA 0.010 nan 4.420 nan 0.000 0.219 129 P C 0.148 177.478 177.300 0.049 0.000 1.154 129 P CA 0.489 63.612 63.100 0.038 0.000 0.826 129 P CB -0.162 31.564 31.700 0.043 0.000 0.795 130 A N 2.095 124.947 122.820 0.054 0.000 2.522 130 A HA 0.150 4.470 4.320 -0.000 0.000 0.285 130 A C 0.809 178.432 177.584 0.065 0.000 1.222 130 A CA 0.463 52.543 52.037 0.072 0.000 0.931 130 A CB -1.539 17.506 19.000 0.075 0.000 1.003 130 A HN 0.472 nan 8.150 nan 0.000 0.560 131 T N 0.299 114.896 114.554 0.072 0.000 2.898 131 T HA 0.567 4.917 4.350 -0.000 0.000 0.301 131 T C -0.032 174.719 174.700 0.085 0.000 1.049 131 T CA -0.248 61.893 62.100 0.068 0.000 1.095 131 T CB 0.626 69.534 68.868 0.067 0.000 0.976 131 T HN 0.434 nan 8.240 nan 0.000 0.539 132 I N 1.028 121.646 120.570 0.080 0.000 2.545 132 I HA 0.422 4.591 4.170 -0.000 0.000 0.292 132 I C -0.372 175.812 176.117 0.111 0.000 1.040 132 I CA -0.946 60.420 61.300 0.110 0.000 1.068 132 I CB 2.225 40.286 38.000 0.102 0.000 1.251 132 I HN 0.675 nan 8.210 nan 0.000 0.424 133 E N 4.037 124.335 120.200 0.164 0.000 2.186 133 E HA 0.330 4.680 4.350 -0.000 0.000 0.255 133 E C -0.603 176.151 176.600 0.256 0.000 0.881 133 E CA -0.750 55.758 56.400 0.180 0.000 0.752 133 E CB 1.750 31.617 29.700 0.279 0.000 1.176 133 E HN 0.688 nan 8.360 nan 0.000 0.421 134 T N 0.350 114.973 114.554 0.115 0.000 2.889 134 T HA 0.526 4.876 4.350 -0.000 0.000 0.291 134 T C -0.367 174.362 174.700 0.049 0.000 0.995 134 T CA -0.246 61.952 62.100 0.162 0.000 1.092 134 T CB 0.383 69.288 68.868 0.062 0.000 0.954 134 T HN 0.257 nan 8.240 nan 0.000 0.506 135 F N 1.456 121.434 119.950 0.048 0.000 2.640 135 F HA 0.555 5.082 4.527 -0.000 0.000 0.324 135 F C 0.284 176.060 175.800 -0.041 0.000 1.077 135 F CA -1.273 56.714 58.000 -0.022 0.000 0.965 135 F CB 2.280 41.232 39.000 -0.080 0.000 1.351 135 F HN 0.554 nan 8.300 nan 0.000 0.487 136 N N 0.402 119.179 118.700 0.129 0.000 2.417 136 N HA 0.248 4.988 4.740 -0.000 0.000 0.300 136 N C 0.391 175.896 175.510 -0.008 0.000 1.102 136 N CA -0.255 52.815 53.050 0.034 0.000 0.886 136 N CB 1.514 40.008 38.487 0.012 0.000 1.203 136 N HN 0.607 nan 8.380 nan 0.000 0.496 137 E N 1.247 121.405 120.200 -0.069 0.000 2.058 137 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 137 E C -0.317 176.249 176.600 -0.057 0.000 0.997 137 E CA 1.281 57.614 56.400 -0.112 0.000 0.801 137 E CB 0.064 29.702 29.700 -0.103 0.000 0.746 137 E HN 0.535 nan 8.360 nan 0.000 0.450 138 A N -0.911 121.894 122.820 -0.025 0.000 2.667 138 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 138 A C 0.077 177.658 177.584 -0.005 0.000 1.123 138 A CA -0.085 51.945 52.037 -0.012 0.000 0.832 138 A CB 0.338 19.336 19.000 -0.004 0.000 1.396 138 A HN 0.233 nan 8.150 nan 0.000 0.401 139 A N 0.948 123.767 122.820 -0.002 0.000 5.022 139 A HA -0.113 4.207 4.320 -0.000 0.000 0.312 139 A C 0.126 177.707 177.584 -0.005 0.000 1.965 139 A CA 1.778 53.819 52.037 0.008 0.000 0.712 139 A CB -1.882 17.137 19.000 0.032 0.000 1.305 139 A HN 2.343 nan 8.150 nan 0.000 0.364 140 L N -4.436 116.778 121.223 -0.015 0.000 2.596 140 L HA 0.668 5.008 4.340 -0.000 0.000 0.265 140 L C 0.650 177.482 176.870 -0.064 0.000 0.962 140 L CA -0.459 54.357 54.840 -0.041 0.000 0.891 140 L CB 1.435 43.473 42.059 -0.033 0.000 1.248 140 L HN 1.984 nan 8.230 nan 0.000 0.410 141 V N 1.273 121.145 119.914 -0.070 0.000 0.661 141 V HA -0.313 3.807 4.120 -0.000 0.000 0.092 141 V C 0.558 176.587 176.094 -0.109 0.000 1.201 141 V CA 1.535 63.793 62.300 -0.071 0.000 3.194 141 V CB -1.390 30.414 31.823 -0.032 0.000 0.411 141 V HN 0.688 nan 8.190 nan 0.000 0.399 142 V N 1.695 121.557 119.914 -0.087 0.000 2.487 142 V HA 0.556 4.675 4.120 -0.000 0.000 0.298 142 V C -0.069 175.965 176.094 -0.100 0.000 1.028 142 V CA -0.428 61.811 62.300 -0.102 0.000 0.860 142 V CB 1.608 33.395 31.823 -0.060 0.000 0.991 142 V HN 0.630 nan 8.190 nan 0.000 0.427 143 N N 2.669 121.279 118.700 -0.150 0.000 2.513 143 N HA 0.187 4.927 4.740 -0.000 0.000 0.268 143 N C 1.104 176.563 175.510 -0.085 0.000 1.180 143 N CA -0.047 52.923 53.050 -0.134 0.000 0.948 143 N CB 1.143 39.509 38.487 -0.202 0.000 1.083 143 N HN 0.690 nan 8.380 nan 0.000 0.455 144 I N 0.737 121.221 120.570 -0.144 0.000 2.133 144 I HA -0.164 4.006 4.170 -0.000 0.000 0.238 144 I C 1.942 177.997 176.117 -0.104 0.000 1.074 144 I CA 1.375 62.599 61.300 -0.126 0.000 1.342 144 I CB -1.273 36.637 38.000 -0.151 0.000 1.053 144 I HN 0.517 nan 8.210 nan 0.000 0.404 145 T N -1.515 112.871 114.554 -0.280 0.000 2.918 145 T HA -0.236 4.114 4.350 -0.000 0.000 0.271 145 T C 1.121 175.763 174.700 -0.097 0.000 1.104 145 T CA 1.620 63.584 62.100 -0.226 0.000 1.114 145 T CB -1.145 67.464 68.868 -0.431 0.000 0.855 145 T HN 0.517 nan 8.240 nan 0.000 0.518 146 H N 0.675 119.675 119.070 -0.117 0.000 2.842 146 H HA 0.414 4.970 4.556 -0.000 0.000 0.312 146 H C -0.057 175.279 175.328 0.013 0.000 1.137 146 H CA -0.255 55.762 56.048 -0.052 0.000 1.176 146 H CB -0.570 29.158 29.762 -0.057 0.000 1.361 146 H HN 0.607 nan 8.280 nan 0.000 0.557 147 H N -1.095 117.967 119.070 -0.013 0.000 2.679 147 H HA 0.194 4.750 4.556 -0.000 0.000 0.367 147 H C 1.040 176.353 175.328 -0.026 0.000 1.162 147 H CA -0.617 55.422 56.048 -0.014 0.000 1.181 147 H CB 1.380 31.131 29.762 -0.019 0.000 1.693 147 H HN 0.165 nan 8.280 nan 0.000 0.538 148 E N 2.401 122.237 120.200 -0.606 0.000 2.021 148 E HA -0.179 4.171 4.350 -0.000 0.000 0.200 148 E C 1.575 178.108 176.600 -0.112 0.000 1.015 148 E CA 1.849 58.054 56.400 -0.324 0.000 0.824 148 E CB 0.037 29.513 29.700 -0.373 0.000 0.762 148 E HN 0.595 nan 8.360 nan 0.000 0.454 149 L N 0.848 122.068 121.223 -0.006 0.000 2.376 149 L HA -0.028 4.312 4.340 -0.000 0.000 0.219 149 L C 0.646 177.570 176.870 0.089 0.000 1.133 149 L CA 0.020 54.902 54.840 0.071 0.000 0.816 149 L CB -0.065 42.068 42.059 0.123 0.000 0.933 149 L HN -0.083 nan 8.230 nan 0.000 0.449 150 V N 2.104 122.089 119.914 0.118 0.000 2.372 150 V HA 0.239 4.359 4.120 -0.000 0.000 0.261 150 V C -2.033 174.108 176.094 0.079 0.000 1.055 150 V CA -1.332 61.035 62.300 0.112 0.000 0.930 150 V CB 0.180 32.060 31.823 0.095 0.000 1.031 150 V HN 0.041 nan 8.190 nan 0.000 0.479 151 P HA 0.352 nan 4.420 nan 0.000 0.292 151 P C -0.549 176.813 177.300 0.104 0.000 1.283 151 P CA -1.044 62.078 63.100 0.036 0.000 0.835 151 P CB 0.864 32.553 31.700 -0.017 0.000 1.017 152 K N 1.862 122.308 120.400 0.076 0.000 2.550 152 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 152 K C -0.552 176.159 176.600 0.185 0.000 0.987 152 K CA 0.399 56.773 56.287 0.145 0.000 1.048 152 K CB -0.352 32.182 32.500 0.056 0.000 0.879 152 K HN 0.475 nan 8.250 nan 0.000 0.491 153 H N 1.028 120.108 119.070 0.016 0.000 2.533 153 H HA 0.468 5.024 4.556 -0.000 0.000 0.343 153 H C -0.208 175.133 175.328 0.021 0.000 1.160 153 H CA -1.042 55.013 56.048 0.013 0.000 1.218 153 H CB 1.140 30.925 29.762 0.038 0.000 1.566 153 H HN 0.396 nan 8.280 nan 0.000 0.522 154 I N 1.155 121.800 120.570 0.124 0.000 2.509 154 I HA 0.340 4.510 4.170 -0.000 0.000 0.293 154 I C 0.563 176.747 176.117 0.112 0.000 1.020 154 I CA -0.750 60.607 61.300 0.094 0.000 1.088 154 I CB 1.773 39.804 38.000 0.052 0.000 1.267 154 I HN 0.476 nan 8.210 nan 0.000 0.430 155 R N 5.167 125.739 120.500 0.119 0.000 2.707 155 R HA 0.697 5.037 4.340 -0.000 0.000 0.270 155 R C -0.946 175.472 176.300 0.197 0.000 1.083 155 R CA -0.163 56.026 56.100 0.149 0.000 1.182 155 R CB 0.880 31.253 30.300 0.122 0.000 1.084 155 R HN 0.664 nan 8.270 nan 0.000 0.528 156 L N -1.458 119.884 121.223 0.198 0.000 2.479 156 L HA 0.626 4.966 4.340 -0.000 0.000 0.255 156 L C -0.789 176.155 176.870 0.123 0.000 1.026 156 L CA -1.188 53.748 54.840 0.160 0.000 0.842 156 L CB 2.110 44.244 42.059 0.124 0.000 1.444 156 L HN 0.683 nan 8.230 nan 0.000 0.409 157 S N -1.107 114.590 115.700 -0.005 0.000 2.713 157 S HA 0.303 4.773 4.470 -0.000 0.000 0.283 157 S C 1.054 175.637 174.600 -0.029 0.000 1.161 157 S CA -0.020 58.140 58.200 -0.066 0.000 0.999 157 S CB 1.534 64.566 63.200 -0.279 0.000 1.039 157 S HN 0.923 nan 8.310 nan 0.000 0.548 158 S N 0.476 116.163 115.700 -0.022 0.000 2.407 158 S HA -0.235 4.235 4.470 -0.000 0.000 0.235 158 S C 0.993 175.574 174.600 -0.032 0.000 1.036 158 S CA 2.040 60.231 58.200 -0.015 0.000 1.013 158 S CB -0.985 62.209 63.200 -0.009 0.000 0.820 158 S HN 0.730 nan 8.310 nan 0.000 0.476 159 D N 0.882 121.248 120.400 -0.057 0.000 2.144 159 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 159 D C 1.982 178.251 176.300 -0.050 0.000 0.978 159 D CA 1.272 55.236 54.000 -0.059 0.000 0.833 159 D CB -0.231 40.519 40.800 -0.083 0.000 0.961 159 D HN 0.643 nan 8.370 nan 0.000 0.470 160 E N -0.370 119.802 120.200 -0.047 0.000 2.478 160 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 160 E C 1.624 178.219 176.600 -0.008 0.000 1.045 160 E CA 0.133 56.520 56.400 -0.022 0.000 0.868 160 E CB 0.418 30.115 29.700 -0.004 0.000 0.885 160 E HN 0.117 nan 8.360 nan 0.000 0.505 161 K N 0.860 121.254 120.400 -0.010 0.000 2.121 161 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 161 K C 2.008 178.591 176.600 -0.027 0.000 1.041 161 K CA 0.181 56.463 56.287 -0.007 0.000 0.969 161 K CB 0.236 32.744 32.500 0.014 0.000 0.799 161 K HN -0.123 nan 8.250 nan 0.000 0.456 162 R N 0.767 121.252 120.500 -0.025 0.000 2.316 162 R HA -0.095 4.245 4.340 -0.000 0.000 0.202 162 R C 1.571 177.846 176.300 -0.040 0.000 1.029 162 R CA 0.919 57.002 56.100 -0.028 0.000 1.018 162 R CB 0.209 30.496 30.300 -0.022 0.000 0.888 162 R HN 0.233 nan 8.270 nan 0.000 0.471 163 E N 0.136 120.305 120.200 -0.050 0.000 2.086 163 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 163 E C 1.699 178.241 176.600 -0.097 0.000 0.975 163 E CA 0.552 56.912 56.400 -0.067 0.000 0.813 163 E CB -0.117 29.546 29.700 -0.063 0.000 0.768 163 E HN 0.197 nan 8.360 nan 0.000 0.457 164 L N 0.357 121.514 121.223 -0.109 0.000 2.017 164 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 164 L C 1.422 178.241 176.870 -0.084 0.000 1.073 164 L CA 1.199 55.945 54.840 -0.158 0.000 0.745 164 L CB -0.152 41.755 42.059 -0.253 0.000 0.894 164 L HN 0.259 nan 8.230 nan 0.000 0.432 165 L N 0.244 121.432 121.223 -0.058 0.000 2.930 165 L HA -0.036 4.304 4.340 -0.000 0.000 0.250 165 L C 1.226 178.082 176.870 -0.023 0.000 1.320 165 L CA 0.898 55.722 54.840 -0.027 0.000 1.163 165 L CB -0.919 41.128 42.059 -0.020 0.000 1.542 165 L HN 0.495 nan 8.230 nan 0.000 0.428 166 K N -1.233 119.146 120.400 -0.036 0.000 2.633 166 K HA 0.084 4.404 4.320 -0.000 0.000 0.166 166 K C 1.500 178.062 176.600 -0.063 0.000 1.858 166 K CA -0.334 55.929 56.287 -0.040 0.000 1.287 166 K CB 0.665 33.139 32.500 -0.044 0.000 1.944 166 K HN 0.076 nan 8.250 nan 0.000 0.583 167 R N -0.211 120.219 120.500 -0.117 0.000 2.254 167 R HA 0.139 4.479 4.340 -0.000 0.000 0.195 167 R C 0.899 177.019 176.300 -0.299 0.000 0.957 167 R CA 0.657 56.635 56.100 -0.204 0.000 1.024 167 R CB 0.036 30.179 30.300 -0.262 0.000 0.952 167 R HN 0.268 nan 8.270 nan 0.000 0.484 168 Y N 1.462 121.710 120.300 -0.086 0.000 2.467 168 Y HA 0.125 4.675 4.550 -0.000 0.000 0.250 168 Y C 0.536 176.404 175.900 -0.054 0.000 1.155 168 Y CA -0.511 57.545 58.100 -0.072 0.000 1.249 168 Y CB 0.414 38.813 38.460 -0.103 0.000 1.146 168 Y HN 0.020 nan 8.280 nan 0.000 0.524 169 R N -0.320 120.218 120.500 0.064 0.000 3.516 169 R HA -0.234 4.106 4.340 -0.000 0.000 0.271 169 R C -1.289 175.030 176.300 0.032 0.000 1.098 169 R CA 0.372 56.489 56.100 0.030 0.000 0.732 169 R CB -2.997 27.313 30.300 0.018 0.000 1.152 169 R HN 0.366 nan 8.270 nan 0.000 0.455 170 L N 0.560 121.804 121.223 0.034 0.000 2.454 170 L HA 0.423 4.763 4.340 -0.000 0.000 0.256 170 L C 1.014 177.889 176.870 0.009 0.000 1.136 170 L CA -0.691 54.161 54.840 0.020 0.000 0.804 170 L CB 0.591 42.658 42.059 0.013 0.000 1.181 170 L HN 0.108 nan 8.230 nan 0.000 0.469 171 K N 0.370 120.774 120.400 0.006 0.000 2.098 171 K HA 0.119 4.439 4.320 -0.000 0.000 0.258 171 K C 0.622 177.225 176.600 0.005 0.000 0.973 171 K CA -0.451 55.839 56.287 0.005 0.000 0.898 171 K CB 1.696 34.199 32.500 0.005 0.000 1.057 171 K HN 0.512 nan 8.250 nan 0.000 0.447 172 E N 1.106 121.310 120.200 0.006 0.000 2.114 172 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 172 E C 1.697 178.304 176.600 0.012 0.000 1.008 172 E CA 2.295 58.701 56.400 0.009 0.000 0.810 172 E CB 0.117 29.823 29.700 0.011 0.000 0.739 172 E HN 0.656 nan 8.360 nan 0.000 0.456 173 S N 0.125 115.831 115.700 0.010 0.000 2.356 173 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 173 S C 1.807 176.413 174.600 0.010 0.000 1.032 173 S CA 1.174 59.380 58.200 0.011 0.000 1.005 173 S CB -0.447 62.759 63.200 0.009 0.000 0.867 173 S HN 0.345 nan 8.310 nan 0.000 0.449 174 Q N 0.844 120.647 119.800 0.006 0.000 2.615 174 Q HA 0.082 4.422 4.340 -0.000 0.000 0.220 174 Q C -0.157 175.842 176.000 -0.003 0.000 0.981 174 Q CA 0.205 56.008 55.803 0.001 0.000 0.939 174 Q CB -0.440 28.297 28.738 -0.001 0.000 0.982 174 Q HN 0.487 nan 8.270 nan 0.000 0.550 175 L N 1.061 122.287 121.223 0.005 0.000 2.421 175 L HA 0.340 4.680 4.340 -0.000 0.000 0.263 175 L C -1.994 174.889 176.870 0.021 0.000 1.122 175 L CA -1.953 52.894 54.840 0.011 0.000 0.804 175 L CB -0.234 41.840 42.059 0.026 0.000 1.150 175 L HN -0.115 nan 8.230 nan 0.000 0.457 176 P HA 0.280 nan 4.420 nan 0.000 0.271 176 P C -0.605 176.723 177.300 0.047 0.000 1.218 176 P CA -0.194 62.929 63.100 0.038 0.000 0.780 176 P CB 0.702 32.430 31.700 0.047 0.000 0.901 177 R N 1.368 121.894 120.500 0.043 0.000 2.797 177 R HA 0.784 5.124 4.340 -0.000 0.000 0.251 177 R C -0.374 175.959 176.300 0.055 0.000 1.107 177 R CA -1.042 55.086 56.100 0.046 0.000 1.084 177 R CB 1.346 31.668 30.300 0.036 0.000 1.205 177 R HN 0.419 nan 8.270 nan 0.000 0.515 178 I N 0.558 121.163 120.570 0.058 0.000 2.686 178 I HA 0.153 4.323 4.170 -0.000 0.000 0.295 178 I C -0.745 175.400 176.117 0.047 0.000 1.114 178 I CA -0.849 60.488 61.300 0.063 0.000 1.038 178 I CB 2.235 40.288 38.000 0.087 0.000 1.238 178 I HN 0.397 nan 8.210 nan 0.000 0.420 179 Q N 5.760 125.584 119.800 0.040 0.000 2.332 179 Q HA 0.141 4.481 4.340 -0.000 0.000 0.263 179 Q C 0.727 176.741 176.000 0.023 0.000 0.979 179 Q CA -0.014 55.804 55.803 0.026 0.000 0.885 179 Q CB 1.174 29.922 28.738 0.018 0.000 1.218 179 Q HN 0.621 nan 8.270 nan 0.000 0.405 180 R N 2.027 122.537 120.500 0.016 0.000 2.105 180 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 180 R C 1.136 177.436 176.300 0.000 0.000 1.135 180 R CA 1.764 57.872 56.100 0.012 0.000 0.967 180 R CB 0.069 30.373 30.300 0.006 0.000 0.861 180 R HN 0.670 nan 8.270 nan 0.000 0.442 181 A N 0.060 122.874 122.820 -0.010 0.000 2.387 181 A HA 0.089 4.409 4.320 -0.000 0.000 0.234 181 A C -0.378 177.194 177.584 -0.020 0.000 1.253 181 A CA -0.430 51.589 52.037 -0.030 0.000 0.894 181 A CB 0.193 19.167 19.000 -0.042 0.000 0.963 181 A HN 0.168 nan 8.150 nan 0.000 0.508 182 D N 1.235 121.635 120.400 0.000 0.000 2.472 182 D HA 0.082 4.722 4.640 -0.000 0.000 0.248 182 D C -1.363 174.940 176.300 0.004 0.000 1.174 182 D CA -1.375 52.629 54.000 0.007 0.000 0.883 182 D CB 1.075 41.890 40.800 0.026 0.000 1.149 182 D HN 0.036 nan 8.370 nan 0.000 0.488 183 P HA -0.236 nan 4.420 nan 0.000 0.219 183 P C 1.491 178.815 177.300 0.040 0.000 1.158 183 P CA 0.939 64.047 63.100 0.013 0.000 0.895 183 P CB 0.271 31.965 31.700 -0.009 0.000 0.792 184 V N -0.202 119.696 119.914 -0.027 0.000 2.270 184 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 184 V C 2.454 178.550 176.094 0.003 0.000 1.043 184 V CA 2.224 64.474 62.300 -0.084 0.000 1.014 184 V CB -1.879 29.700 31.823 -0.408 0.000 0.645 184 V HN 0.114 nan 8.190 nan 0.000 0.447 185 A N -0.665 122.151 122.820 -0.008 0.000 2.076 185 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 185 A C 2.230 179.853 177.584 0.064 0.000 1.160 185 A CA 1.548 53.604 52.037 0.033 0.000 0.653 185 A CB -0.472 18.552 19.000 0.040 0.000 0.801 185 A HN 0.515 nan 8.150 nan 0.000 0.455 186 L N -2.516 118.760 121.223 0.088 0.000 2.049 186 L HA -0.119 4.221 4.340 -0.000 0.000 0.203 186 L C 2.463 179.485 176.870 0.254 0.000 1.074 186 L CA 1.507 56.438 54.840 0.152 0.000 0.749 186 L CB -0.592 41.527 42.059 0.100 0.000 0.907 186 L HN 0.566 nan 8.230 nan 0.000 0.439 187 Y N 0.517 120.884 120.300 0.113 0.000 2.283 187 Y HA -0.254 4.296 4.550 -0.000 0.000 0.285 187 Y C 1.914 177.821 175.900 0.012 0.000 1.176 187 Y CA 1.535 59.670 58.100 0.058 0.000 1.229 187 Y CB 0.016 38.474 38.460 -0.004 0.000 0.975 187 Y HN 0.095 nan 8.280 nan 0.000 0.537 188 L N -1.130 120.083 121.223 -0.017 0.000 2.766 188 L HA 0.306 4.646 4.340 -0.000 0.000 0.242 188 L C 1.274 178.121 176.870 -0.039 0.000 1.136 188 L CA 0.410 55.192 54.840 -0.097 0.000 0.933 188 L CB -0.146 41.899 42.059 -0.024 0.000 1.241 188 L HN 0.290 nan 8.230 nan 0.000 0.522 189 G N 2.019 110.837 108.800 0.030 0.000 2.333 189 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.296 189 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.296 189 G C -0.111 174.816 174.900 0.045 0.000 1.059 189 G CA -0.278 44.857 45.100 0.058 0.000 1.050 189 G HN 0.061 nan 8.290 nan 0.000 0.508 190 L N -0.105 121.146 121.223 0.047 0.000 2.367 190 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 190 L C 0.955 177.855 176.870 0.050 0.000 1.129 190 L CA 0.379 55.250 54.840 0.051 0.000 0.839 190 L CB 0.808 42.903 42.059 0.059 0.000 1.133 190 L HN 0.328 nan 8.230 nan 0.000 0.453 191 K N 2.128 122.560 120.400 0.053 0.000 2.139 191 K HA 0.417 4.737 4.320 -0.000 0.000 0.243 191 K C -0.044 176.584 176.600 0.047 0.000 0.983 191 K CA -0.895 55.420 56.287 0.048 0.000 0.890 191 K CB 1.479 34.010 32.500 0.051 0.000 1.090 191 K HN 0.500 nan 8.250 nan 0.000 0.445 192 R N 0.270 120.794 120.500 0.040 0.000 2.446 192 R HA 0.129 4.469 4.340 -0.000 0.000 0.314 192 R C 0.390 176.713 176.300 0.039 0.000 1.003 192 R CA 0.958 57.080 56.100 0.037 0.000 1.018 192 R CB -0.212 30.106 30.300 0.029 0.000 0.945 192 R HN 0.799 nan 8.270 nan 0.000 0.419 193 G N 2.351 111.177 108.800 0.042 0.000 2.255 193 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.196 193 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.196 193 G C -0.413 174.519 174.900 0.053 0.000 0.998 193 G CA -0.221 44.904 45.100 0.043 0.000 0.656 193 G HN 0.632 nan 8.290 nan 0.000 0.490 194 E N 0.955 121.193 120.200 0.063 0.000 2.167 194 E HA 0.497 4.847 4.350 -0.000 0.000 0.284 194 E C -0.121 176.531 176.600 0.088 0.000 1.016 194 E CA -0.531 55.917 56.400 0.079 0.000 0.817 194 E CB 2.407 32.158 29.700 0.085 0.000 1.080 194 E HN 0.151 nan 8.360 nan 0.000 0.397 195 V N 3.288 123.262 119.914 0.100 0.000 2.539 195 V HA 0.262 4.382 4.120 -0.000 0.000 0.292 195 V C 0.180 176.360 176.094 0.143 0.000 1.045 195 V CA -0.834 61.538 62.300 0.120 0.000 0.945 195 V CB 1.396 33.294 31.823 0.126 0.000 0.993 195 V HN 0.489 nan 8.190 nan 0.000 0.464 196 V N 1.400 121.401 119.914 0.145 0.000 2.448 196 V HA 0.588 4.708 4.120 -0.000 0.000 0.295 196 V C -0.237 175.896 176.094 0.066 0.000 1.025 196 V CA -1.058 61.320 62.300 0.131 0.000 0.859 196 V CB 1.302 33.225 31.823 0.167 0.000 0.988 196 V HN 0.868 nan 8.190 nan 0.000 0.431 197 K N 4.171 124.570 120.400 -0.002 0.000 2.326 197 K HA 0.602 4.922 4.320 -0.000 0.000 0.275 197 K C -1.020 175.425 176.600 -0.259 0.000 1.018 197 K CA -0.411 55.702 56.287 -0.291 0.000 0.962 197 K CB 0.730 33.072 32.500 -0.262 0.000 0.953 197 K HN 0.830 nan 8.250 nan 0.000 0.475 198 I N 4.809 125.147 120.570 -0.386 0.000 2.466 198 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 198 I C -0.864 175.078 176.117 -0.292 0.000 1.026 198 I CA -0.864 60.227 61.300 -0.349 0.000 1.078 198 I CB 1.778 39.541 38.000 -0.395 0.000 1.249 198 I HN 0.443 nan 8.210 nan 0.000 0.429 199 I N 6.395 126.845 120.570 -0.200 0.000 2.412 199 I HA 0.303 4.473 4.170 -0.000 0.000 0.279 199 I C 0.319 176.391 176.117 -0.075 0.000 1.063 199 I CA -0.211 61.010 61.300 -0.133 0.000 1.193 199 I CB 0.385 38.326 38.000 -0.098 0.000 1.370 199 I HN 0.567 nan 8.210 nan 0.000 0.479 200 R N 4.616 125.096 120.500 -0.034 0.000 2.573 200 R HA 0.668 5.008 4.340 -0.000 0.000 0.272 200 R C -0.818 175.499 176.300 0.029 0.000 1.009 200 R CA -0.922 55.180 56.100 0.004 0.000 1.059 200 R CB 1.268 31.584 30.300 0.027 0.000 1.112 200 R HN 0.030 nan 8.270 nan 0.000 0.517 201 K N 1.504 121.912 120.400 0.012 0.000 2.265 201 K HA 0.285 4.605 4.320 -0.000 0.000 0.267 201 K C -0.943 175.659 176.600 0.004 0.000 0.994 201 K CA -0.530 55.763 56.287 0.010 0.000 0.860 201 K CB 1.928 34.425 32.500 -0.005 0.000 1.099 201 K HN 0.637 nan 8.250 nan 0.000 0.448 202 S N 0.875 116.579 115.700 0.007 0.000 2.568 202 S HA 0.133 4.603 4.470 -0.000 0.000 0.302 202 S C 0.931 175.521 174.600 -0.017 0.000 1.082 202 S CA -0.651 57.541 58.200 -0.014 0.000 1.009 202 S CB 1.088 64.273 63.200 -0.025 0.000 1.069 202 S HN 0.659 nan 8.310 nan 0.000 0.500 203 E N 1.474 121.658 120.200 -0.027 0.000 2.427 203 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 203 E C 1.187 177.775 176.600 -0.021 0.000 1.028 203 E CA 1.111 57.498 56.400 -0.022 0.000 0.864 203 E CB -0.061 29.624 29.700 -0.024 0.000 0.813 203 E HN 0.521 nan 8.360 nan 0.000 0.514 204 T N -0.896 113.642 114.554 -0.026 0.000 3.039 204 T HA 0.076 4.426 4.350 -0.000 0.000 0.250 204 T C 0.207 174.902 174.700 -0.007 0.000 1.052 204 T CA 0.627 62.714 62.100 -0.023 0.000 1.125 204 T CB 0.285 69.129 68.868 -0.040 0.000 0.908 204 T HN 0.099 nan 8.240 nan 0.000 0.473 205 S N -0.845 114.856 115.700 0.001 0.000 2.652 205 S HA 0.499 4.969 4.470 -0.000 0.000 0.273 205 S C 1.140 175.757 174.600 0.027 0.000 1.172 205 S CA 0.024 58.236 58.200 0.020 0.000 1.009 205 S CB 0.716 63.940 63.200 0.040 0.000 1.094 205 S HN 0.368 nan 8.310 nan 0.000 0.471 206 G N 4.100 112.911 108.800 0.018 0.000 2.681 206 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.224 206 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.224 206 G C 0.559 175.475 174.900 0.026 0.000 1.100 206 G CA 1.076 46.185 45.100 0.015 0.000 0.743 206 G HN 0.682 nan 8.290 nan 0.000 0.612 207 R N -2.112 118.414 120.500 0.044 0.000 2.807 207 R HA 0.586 4.926 4.340 -0.000 0.000 0.276 207 R C -1.875 174.507 176.300 0.137 0.000 0.979 207 R CA -0.886 55.248 56.100 0.058 0.000 0.928 207 R CB 2.107 32.423 30.300 0.028 0.000 1.191 207 R HN 0.151 nan 8.270 nan 0.000 0.471 208 Y N 0.359 120.638 120.300 -0.036 0.000 2.287 208 Y HA 0.414 4.964 4.550 -0.000 0.000 0.321 208 Y C -1.518 174.339 175.900 -0.071 0.000 1.173 208 Y CA -0.654 57.424 58.100 -0.036 0.000 1.124 208 Y CB 1.440 39.880 38.460 -0.034 0.000 1.201 208 Y HN 0.791 nan 8.280 nan 0.000 0.421 209 A N 4.590 127.092 122.820 -0.530 0.000 2.376 209 A HA 0.523 4.843 4.320 -0.000 0.000 0.298 209 A C 0.007 177.049 177.584 -0.905 0.000 1.271 209 A CA 0.213 51.898 52.037 -0.585 0.000 0.926 209 A CB 0.041 18.838 19.000 -0.339 0.000 1.141 209 A HN 0.654 nan 8.150 nan 0.000 0.539 210 S N 2.028 117.276 115.700 -0.753 0.000 2.651 210 S HA 0.778 5.248 4.470 -0.000 0.000 0.291 210 S C -1.020 173.242 174.600 -0.563 0.000 1.141 210 S CA -0.315 57.578 58.200 -0.512 0.000 1.027 210 S CB 0.404 63.489 63.200 -0.193 0.000 1.043 210 S HN 0.493 nan 8.310 nan 0.000 0.530 211 Y N 1.120 121.349 120.300 -0.117 0.000 2.512 211 Y HA 0.613 5.163 4.550 -0.000 0.000 0.348 211 Y C 0.343 176.228 175.900 -0.025 0.000 0.990 211 Y CA -0.895 57.172 58.100 -0.055 0.000 1.033 211 Y CB 1.853 40.291 38.460 -0.037 0.000 1.259 211 Y HN 0.517 nan 8.280 nan 0.000 0.461 212 R N 2.584 123.176 120.500 0.153 0.000 2.538 212 R HA 0.516 4.856 4.340 -0.000 0.000 0.292 212 R C -1.345 175.021 176.300 0.110 0.000 1.008 212 R CA -0.798 55.368 56.100 0.110 0.000 0.896 212 R CB 2.756 33.110 30.300 0.090 0.000 1.187 212 R HN 0.739 nan 8.270 nan 0.000 0.440 213 I N 1.234 121.855 120.570 0.086 0.000 2.797 213 I HA 0.289 4.459 4.170 -0.000 0.000 0.310 213 I C -0.289 175.867 176.117 0.065 0.000 0.990 213 I CA -0.446 60.897 61.300 0.072 0.000 1.228 213 I CB 1.270 39.302 38.000 0.053 0.000 1.406 213 I HN 0.633 nan 8.210 nan 0.000 0.534 214 C N 7.240 126.576 119.300 0.059 0.000 2.370 214 C HA 0.635 5.095 4.460 -0.000 0.000 0.354 214 C C 0.074 175.088 174.990 0.041 0.000 1.218 214 C CA -0.604 58.446 59.018 0.054 0.000 2.154 214 C CB 0.424 28.198 27.740 0.056 0.000 2.391 214 C HN 0.769 nan 8.230 nan 0.000 0.540 215 M N 0.000 119.622 119.600 0.036 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.316 55.300 0.027 0.000 0.988 215 M CB 0.000 32.615 32.600 0.024 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411