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 2von_1_A DATA FIRST_RESID 6 DATA SEQUENCE DNEKMAALEA KICHQIEYYF GDFNLPRDKF LKEQIKLDEG WVPLEIMIKF DATA SEQUENCE NRLNRLTTDF NVIVEALSKS KAELMEISED KTKIRRSPSK PLPEVTDEYK DATA SEQUENCE NDVKNRSVYI KGFPTDATLD DIKEWLEDKG QVLNIQMRRT LHKAFKGSIF DATA SEQUENCE VVFDSIESAK KFVETPGQKY KETDLLILFK DDYFAKK 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.301 176.300 0.002 0.000 2.045 6 D CA 0.000 54.001 54.000 0.002 0.000 0.868 6 D CB 0.000 40.801 40.800 0.002 0.000 0.688 7 N N 1.616 120.317 118.700 0.001 0.000 2.519 7 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 7 N C 1.304 176.813 175.510 -0.000 0.000 1.062 7 N CA 1.771 54.821 53.050 0.000 0.000 0.910 7 N CB -0.559 37.928 38.487 0.000 0.000 0.958 7 N HN 0.621 nan 8.380 nan 0.000 0.445 8 E N 0.734 120.934 120.200 0.000 0.000 2.208 8 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 8 E C 1.397 177.997 176.600 0.000 0.000 0.988 8 E CA 0.643 57.043 56.400 0.000 0.000 0.828 8 E CB -0.131 29.570 29.700 0.002 0.000 0.763 8 E HN 0.344 nan 8.360 nan 0.000 0.478 9 K N -0.152 120.249 120.400 0.001 0.000 2.228 9 K HA -0.017 4.303 4.320 -0.002 0.000 0.202 9 K C 1.970 178.570 176.600 -0.001 0.000 1.051 9 K CA 1.076 57.364 56.287 0.002 0.000 0.960 9 K CB -0.078 32.424 32.500 0.003 0.000 0.743 9 K HN 0.150 nan 8.250 nan 0.000 0.458 10 M N 1.196 120.796 119.600 -0.001 0.000 2.200 10 M HA -0.004 4.475 4.480 -0.002 0.000 0.265 10 M C 1.973 178.267 176.300 -0.009 0.000 1.066 10 M CA 1.317 56.616 55.300 -0.003 0.000 1.127 10 M CB -0.258 32.342 32.600 -0.002 0.000 1.379 10 M HN 0.076 nan 8.290 nan 0.000 0.420 11 A N -0.224 122.590 122.820 -0.009 0.000 1.930 11 A HA 0.117 4.436 4.320 -0.002 0.000 0.217 11 A C 2.359 179.929 177.584 -0.023 0.000 1.175 11 A CA 1.825 53.852 52.037 -0.016 0.000 0.627 11 A CB -1.353 17.641 19.000 -0.011 0.000 0.815 11 A HN 0.619 nan 8.150 nan 0.000 0.443 12 A N -0.547 122.265 122.820 -0.013 0.000 1.930 12 A HA -0.006 4.313 4.320 -0.002 0.000 0.217 12 A C 2.112 179.684 177.584 -0.019 0.000 1.175 12 A CA 1.688 53.718 52.037 -0.010 0.000 0.627 12 A CB -0.551 18.449 19.000 0.001 0.000 0.815 12 A HN 0.639 nan 8.150 nan 0.000 0.443 13 L N 0.121 121.335 121.223 -0.015 0.000 2.056 13 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 13 L C 2.137 178.987 176.870 -0.032 0.000 1.078 13 L CA 2.305 57.136 54.840 -0.014 0.000 0.749 13 L CB -0.681 41.376 42.059 -0.003 0.000 0.901 13 L HN 0.511 nan 8.230 nan 0.000 0.433 14 E N -0.458 119.718 120.200 -0.040 0.000 2.077 14 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 14 E C 2.160 178.687 176.600 -0.123 0.000 0.989 14 E CA 1.092 57.457 56.400 -0.058 0.000 0.800 14 E CB -0.292 29.381 29.700 -0.045 0.000 0.746 14 E HN 0.647 nan 8.360 nan 0.000 0.452 15 A N 1.621 124.348 122.820 -0.154 0.000 1.933 15 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 15 A C 1.926 179.218 177.584 -0.488 0.000 1.175 15 A CA 1.385 53.224 52.037 -0.330 0.000 0.628 15 A CB -0.233 18.644 19.000 -0.204 0.000 0.814 15 A HN 0.051 nan 8.150 nan 0.000 0.444 16 K N -0.523 119.766 120.400 -0.185 0.000 2.097 16 K HA 0.031 4.350 4.320 -0.002 0.000 0.205 16 K C 1.760 178.321 176.600 -0.065 0.000 1.050 16 K CA 1.263 57.511 56.287 -0.065 0.000 0.938 16 K CB -0.297 32.203 32.500 -0.001 0.000 0.718 16 K HN 0.513 nan 8.250 nan 0.000 0.442 17 I N 0.832 121.359 120.570 -0.072 0.000 2.179 17 I HA -0.354 3.815 4.170 -0.002 0.000 0.242 17 I C 2.391 178.480 176.117 -0.047 0.000 1.088 17 I CA 0.994 62.276 61.300 -0.031 0.000 1.357 17 I CB -0.340 37.652 38.000 -0.014 0.000 1.051 17 I HN 0.248 nan 8.210 nan 0.000 0.409 18 C N 0.019 119.248 119.300 -0.117 0.000 2.429 18 C HA -0.198 4.261 4.460 -0.002 0.000 0.277 18 C C 2.665 177.648 174.990 -0.012 0.000 1.262 18 C CA 0.998 59.959 59.018 -0.096 0.000 1.733 18 C CB -1.593 26.051 27.740 -0.160 0.000 2.010 18 C HN 0.511 nan 8.230 nan 0.000 0.483 19 H N -0.448 118.615 119.070 -0.012 0.000 2.321 19 H HA -0.202 4.357 4.556 0.004 0.000 0.300 19 H C 2.360 177.665 175.328 -0.038 0.000 1.087 19 H CA 1.625 57.663 56.048 -0.016 0.000 1.319 19 H CB -0.110 29.634 29.762 -0.029 0.000 1.379 19 H HN 0.361 nan 8.280 nan 0.000 0.501 20 Q N 1.118 120.936 119.800 0.030 0.000 2.084 20 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 20 Q C 2.128 177.924 176.000 -0.341 0.000 0.978 20 Q CA 1.356 57.053 55.803 -0.177 0.000 0.844 20 Q CB -0.180 28.464 28.738 -0.157 0.000 0.898 20 Q HN 0.519 nan 8.270 nan 0.000 0.426 21 I N 0.118 120.645 120.570 -0.071 0.000 2.315 21 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 21 I C 1.793 178.053 176.117 0.238 0.000 1.117 21 I CA 1.288 62.672 61.300 0.141 0.000 1.404 21 I CB -0.261 37.828 38.000 0.147 0.000 1.071 21 I HN 0.278 nan 8.210 nan 0.000 0.419 22 E N -0.132 120.151 120.200 0.139 0.000 2.268 22 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 22 E C 1.834 178.529 176.600 0.159 0.000 0.995 22 E CA 0.889 57.382 56.400 0.155 0.000 0.836 22 E CB -0.087 29.684 29.700 0.118 0.000 0.763 22 E HN 0.520 nan 8.360 nan 0.000 0.491 23 Y N 0.233 120.546 120.300 0.023 0.000 2.153 23 Y HA -0.225 4.323 4.550 -0.003 0.000 0.289 23 Y C 1.666 177.651 175.900 0.141 0.000 1.127 23 Y CA 1.457 59.568 58.100 0.018 0.000 1.131 23 Y CB -0.416 37.977 38.460 -0.111 0.000 0.995 23 Y HN 0.029 nan 8.280 nan 0.000 0.505 24 Y N -1.332 119.048 120.300 0.132 0.000 2.114 24 Y HA -0.307 4.242 4.550 -0.002 0.000 0.282 24 Y C 1.723 177.529 175.900 -0.157 0.000 1.165 24 Y CA 1.207 59.316 58.100 0.014 0.000 1.148 24 Y CB -0.583 37.920 38.460 0.073 0.000 0.972 24 Y HN 0.056 nan 8.280 nan 0.000 0.504 25 F N 0.109 120.137 119.950 0.128 0.000 2.692 25 F HA 0.221 4.750 4.527 0.003 0.000 0.303 25 F C 1.427 177.219 175.800 -0.014 0.000 1.114 25 F CA -0.238 57.788 58.000 0.042 0.000 1.361 25 F CB -0.461 38.555 39.000 0.026 0.000 1.063 25 F HN -0.156 nan 8.300 nan 0.000 0.550 26 G N -0.398 108.446 108.800 0.074 0.000 2.580 26 G HA2 0.047 4.006 3.960 -0.002 0.000 0.278 26 G HA3 0.047 4.006 3.960 -0.002 0.000 0.278 26 G C 0.391 175.304 174.900 0.022 0.000 1.212 26 G CA -0.360 44.760 45.100 0.033 0.000 0.939 26 G HN 0.021 nan 8.290 nan 0.000 0.513 27 D N -0.635 119.808 120.400 0.071 0.000 2.149 27 D HA -0.138 4.501 4.640 -0.002 0.000 0.198 27 D C 1.800 178.167 176.300 0.111 0.000 0.990 27 D CA 0.993 55.053 54.000 0.100 0.000 0.839 27 D CB -0.084 40.821 40.800 0.174 0.000 0.948 27 D HN 0.284 nan 8.370 nan 0.000 0.460 28 F N 0.749 120.698 119.950 -0.003 0.000 2.118 28 F HA -0.062 4.464 4.527 -0.002 0.000 0.293 28 F C 2.146 177.916 175.800 -0.049 0.000 1.102 28 F CA 1.128 59.132 58.000 0.007 0.000 1.247 28 F CB -0.198 38.818 39.000 0.026 0.000 1.017 28 F HN -0.167 nan 8.300 nan 0.000 0.475 29 N N 0.263 118.944 118.700 -0.031 0.000 2.109 29 N HA -0.180 4.559 4.740 -0.002 0.000 0.188 29 N C 1.860 177.311 175.510 -0.098 0.000 1.034 29 N CA 1.423 54.408 53.050 -0.107 0.000 0.846 29 N CB -0.544 37.726 38.487 -0.362 0.000 1.010 29 N HN 0.252 nan 8.380 nan 0.000 0.425 30 L N 1.217 122.381 121.223 -0.099 0.000 2.034 30 L HA -0.099 4.241 4.340 -0.002 0.000 0.217 30 L C -1.066 175.757 176.870 -0.078 0.000 1.077 30 L CA 2.047 56.839 54.840 -0.080 0.000 0.769 30 L CB -1.541 40.486 42.059 -0.052 0.000 0.890 30 L HN 0.234 nan 8.230 nan 0.000 0.435 31 P HA -0.141 nan 4.420 nan 0.000 0.223 31 P C 0.416 177.663 177.300 -0.090 0.000 1.144 31 P CA 1.530 64.572 63.100 -0.097 0.000 0.783 31 P CB -0.048 31.581 31.700 -0.119 0.000 0.771 32 R N -2.484 117.960 120.500 -0.092 0.000 2.543 32 R HA 0.271 4.610 4.340 -0.002 0.000 0.323 32 R C 0.078 176.364 176.300 -0.023 0.000 1.002 32 R CA -0.116 55.948 56.100 -0.061 0.000 1.106 32 R CB -0.579 29.673 30.300 -0.080 0.000 1.280 32 R HN -0.132 nan 8.270 nan 0.000 0.549 33 D N 1.872 122.258 120.400 -0.024 0.000 2.485 33 D HA 0.156 4.795 4.640 -0.002 0.000 0.221 33 D C 0.122 176.422 176.300 0.001 0.000 1.112 33 D CA -0.155 53.847 54.000 0.003 0.000 0.911 33 D CB 0.851 41.651 40.800 -0.000 0.000 1.019 33 D HN 0.123 nan 8.370 nan 0.000 0.516 34 K N 1.924 122.334 120.400 0.016 0.000 2.032 34 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 34 K C 1.775 178.385 176.600 0.017 0.000 1.048 34 K CA 1.057 57.350 56.287 0.011 0.000 0.927 34 K CB -0.113 32.400 32.500 0.022 0.000 0.712 34 K HN 0.340 nan 8.250 nan 0.000 0.441 35 F N 2.000 121.903 119.950 -0.078 0.000 2.065 35 F HA -0.228 4.297 4.527 -0.003 0.000 0.298 35 F C 1.985 177.746 175.800 -0.065 0.000 1.112 35 F CA 1.397 59.344 58.000 -0.087 0.000 1.212 35 F CB -0.307 38.601 39.000 -0.154 0.000 0.975 35 F HN -0.064 nan 8.300 nan 0.000 0.476 36 L N 0.108 121.309 121.223 -0.035 0.000 2.093 36 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 36 L C 2.402 179.170 176.870 -0.171 0.000 1.085 36 L CA 1.532 56.296 54.840 -0.126 0.000 0.755 36 L CB -0.489 41.525 42.059 -0.075 0.000 0.904 36 L HN 0.165 nan 8.230 nan 0.000 0.435 37 K N -0.479 119.848 120.400 -0.122 0.000 2.211 37 K HA -0.237 4.082 4.320 -0.002 0.000 0.203 37 K C 1.851 178.381 176.600 -0.118 0.000 1.050 37 K CA 1.226 57.453 56.287 -0.100 0.000 0.945 37 K CB 0.025 32.481 32.500 -0.072 0.000 0.732 37 K HN 0.371 nan 8.250 nan 0.000 0.451 38 E N 0.703 120.801 120.200 -0.170 0.000 2.046 38 E HA -0.184 4.165 4.350 -0.002 0.000 0.190 38 E C 1.927 178.406 176.600 -0.202 0.000 0.982 38 E CA 0.840 57.132 56.400 -0.179 0.000 0.800 38 E CB 0.263 29.834 29.700 -0.215 0.000 0.756 38 E HN 0.155 nan 8.360 nan 0.000 0.449 39 Q N 0.495 120.107 119.800 -0.314 0.000 2.096 39 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 39 Q C 2.331 178.278 176.000 -0.089 0.000 0.982 39 Q CA 1.135 56.798 55.803 -0.233 0.000 0.850 39 Q CB -0.365 28.205 28.738 -0.279 0.000 0.901 39 Q HN 0.478 nan 8.270 nan 0.000 0.422 40 I N 0.714 121.240 120.570 -0.073 0.000 2.567 40 I HA -0.252 3.918 4.170 -0.002 0.000 0.257 40 I C 1.899 177.999 176.117 -0.028 0.000 1.184 40 I CA 1.069 62.357 61.300 -0.021 0.000 1.451 40 I CB -0.093 37.897 38.000 -0.017 0.000 1.089 40 I HN 0.175 nan 8.210 nan 0.000 0.441 41 K N 0.333 120.706 120.400 -0.045 0.000 2.365 41 K HA 0.020 4.339 4.320 -0.002 0.000 0.197 41 K C 1.937 178.528 176.600 -0.016 0.000 1.042 41 K CA 0.657 56.924 56.287 -0.034 0.000 0.987 41 K CB 0.159 32.633 32.500 -0.043 0.000 0.779 41 K HN 0.321 nan 8.250 nan 0.000 0.484 42 L N 0.436 121.652 121.223 -0.012 0.000 2.005 42 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 42 L C 1.105 177.999 176.870 0.040 0.000 1.072 42 L CA 1.094 55.939 54.840 0.008 0.000 0.744 42 L CB -0.120 41.942 42.059 0.004 0.000 0.895 42 L HN 0.118 nan 8.230 nan 0.000 0.433 43 D N -0.183 120.263 120.400 0.077 0.000 2.963 43 D HA 0.127 4.766 4.640 -0.002 0.000 0.361 43 D C -0.450 175.964 176.300 0.189 0.000 1.317 43 D CA -0.293 53.792 54.000 0.141 0.000 0.832 43 D CB -0.033 40.874 40.800 0.179 0.000 1.135 43 D HN 0.179 nan 8.370 nan 0.000 0.476 44 E N -0.255 119.991 120.200 0.076 0.000 2.297 44 E HA -0.251 4.098 4.350 -0.002 0.000 0.228 44 E C 0.993 177.498 176.600 -0.158 0.000 1.213 44 E CA 0.504 56.901 56.400 -0.005 0.000 0.712 44 E CB -1.380 28.348 29.700 0.046 0.000 1.202 44 E HN 0.657 nan 8.360 nan 0.000 0.376 45 G N -1.133 107.607 108.800 -0.100 0.000 2.268 45 G HA2 -0.342 3.618 3.960 -0.002 0.000 0.240 45 G HA3 -0.342 3.618 3.960 -0.002 0.000 0.240 45 G C 0.063 174.902 174.900 -0.101 0.000 1.010 45 G CA 0.081 45.090 45.100 -0.151 0.000 0.618 45 G HN 0.301 nan 8.290 nan 0.000 0.516 46 W N 0.528 121.835 121.300 0.011 0.000 2.210 46 W HA 0.492 5.148 4.660 -0.007 0.000 0.330 46 W C 0.253 176.786 176.519 0.023 0.000 1.334 46 W CA -0.536 56.808 57.345 -0.002 0.000 1.227 46 W CB 1.005 30.453 29.460 -0.021 0.000 1.178 46 W HN 0.163 nan 8.180 nan 0.000 0.560 47 V N 5.103 125.202 119.914 0.309 0.000 2.525 47 V HA 0.263 4.382 4.120 -0.002 0.000 0.299 47 V C -2.088 174.084 176.094 0.131 0.000 1.034 47 V CA -2.545 59.879 62.300 0.207 0.000 0.863 47 V CB 1.677 33.656 31.823 0.260 0.000 0.999 47 V HN 0.300 nan 8.190 nan 0.000 0.423 48 P HA 0.173 nan 4.420 nan 0.000 0.267 48 P C 1.014 178.257 177.300 -0.095 0.000 1.200 48 P CA 0.086 63.170 63.100 -0.027 0.000 0.772 48 P CB 0.736 32.436 31.700 -0.001 0.000 0.855 49 L N 1.541 122.577 121.223 -0.311 0.000 2.191 49 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 49 L C 2.219 178.874 176.870 -0.358 0.000 1.103 49 L CA 1.414 55.955 54.840 -0.498 0.000 0.769 49 L CB -0.557 40.844 42.059 -1.097 0.000 0.908 49 L HN 0.415 nan 8.230 nan 0.000 0.438 50 E N 0.589 120.653 120.200 -0.228 0.000 2.160 50 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 50 E C 2.019 178.729 176.600 0.185 0.000 0.991 50 E CA 1.316 57.826 56.400 0.184 0.000 0.810 50 E CB 0.084 29.900 29.700 0.192 0.000 0.742 50 E HN 0.291 nan 8.360 nan 0.000 0.466 51 I N -0.160 120.497 120.570 0.144 0.000 2.400 51 I HA -0.113 4.056 4.170 -0.002 0.000 0.248 51 I C 1.913 178.222 176.117 0.319 0.000 1.109 51 I CA 0.670 62.119 61.300 0.248 0.000 1.425 51 I CB -0.838 37.325 38.000 0.271 0.000 1.094 51 I HN 0.238 nan 8.210 nan 0.000 0.425 52 M N 0.245 119.932 119.600 0.146 0.000 2.202 52 M HA -0.189 4.290 4.480 -0.002 0.000 0.262 52 M C 2.278 178.677 176.300 0.166 0.000 1.063 52 M CA 1.474 56.750 55.300 -0.040 0.000 1.097 52 M CB -1.219 31.316 32.600 -0.108 0.000 1.382 52 M HN 0.102 nan 8.290 nan 0.000 0.413 53 I N 0.259 120.964 120.570 0.225 0.000 2.756 53 I HA -0.194 3.975 4.170 -0.002 0.000 0.262 53 I C 1.737 178.005 176.117 0.252 0.000 1.225 53 I CA 1.178 62.633 61.300 0.258 0.000 1.472 53 I CB -0.324 37.863 38.000 0.312 0.000 1.094 53 I HN 0.071 nan 8.210 nan 0.000 0.454 54 K N -0.359 120.216 120.400 0.292 0.000 2.432 54 K HA 0.059 4.378 4.320 -0.002 0.000 0.196 54 K C 0.082 176.747 176.600 0.108 0.000 1.038 54 K CA 0.243 56.625 56.287 0.159 0.000 0.986 54 K CB -0.265 32.274 32.500 0.065 0.000 0.782 54 K HN 0.018 nan 8.250 nan 0.000 0.485 55 F N 1.730 121.651 119.950 -0.049 0.000 2.494 55 F HA 0.069 4.598 4.527 0.003 0.000 0.369 55 F C 1.218 177.040 175.800 0.036 0.000 1.098 55 F CA -0.458 57.486 58.000 -0.093 0.000 1.154 55 F CB -0.316 38.555 39.000 -0.215 0.000 1.103 55 F HN 0.086 nan 8.300 nan 0.000 0.549 56 N N 2.486 121.253 118.700 0.112 0.000 2.036 56 N HA -0.250 4.489 4.740 -0.002 0.000 0.199 56 N C 1.916 177.522 175.510 0.159 0.000 1.036 56 N CA 1.621 54.732 53.050 0.103 0.000 0.870 56 N CB -0.069 38.438 38.487 0.033 0.000 1.055 56 N HN 0.509 nan 8.380 nan 0.000 0.436 57 R N 0.224 120.858 120.500 0.224 0.000 2.096 57 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 57 R C 2.175 178.597 176.300 0.203 0.000 1.127 57 R CA 0.838 57.053 56.100 0.192 0.000 0.968 57 R CB -0.489 29.926 30.300 0.192 0.000 0.861 57 R HN 0.262 nan 8.270 nan 0.000 0.440 58 L N 1.283 122.700 121.223 0.324 0.000 2.072 58 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 58 L C 1.767 178.748 176.870 0.185 0.000 1.079 58 L CA 1.806 56.803 54.840 0.261 0.000 0.752 58 L CB -0.783 41.493 42.059 0.360 0.000 0.906 58 L HN 0.067 nan 8.230 nan 0.000 0.436 59 N N -0.386 118.428 118.700 0.190 0.000 2.061 59 N HA -0.245 4.494 4.740 -0.002 0.000 0.193 59 N C 1.946 177.514 175.510 0.097 0.000 1.030 59 N CA 1.758 54.891 53.050 0.138 0.000 0.856 59 N CB -0.077 38.483 38.487 0.122 0.000 1.023 59 N HN 0.313 nan 8.380 nan 0.000 0.424 60 R N -0.196 120.357 120.500 0.088 0.000 2.193 60 R HA -0.068 4.271 4.340 -0.002 0.000 0.229 60 R C 1.935 178.267 176.300 0.053 0.000 1.110 60 R CA 0.788 56.924 56.100 0.060 0.000 0.988 60 R CB -0.231 30.099 30.300 0.049 0.000 0.871 60 R HN 0.375 nan 8.270 nan 0.000 0.458 61 L N -0.947 120.315 121.223 0.065 0.000 2.084 61 L HA 0.040 4.379 4.340 -0.002 0.000 0.202 61 L C 1.162 178.063 176.870 0.051 0.000 1.074 61 L CA 0.879 55.750 54.840 0.051 0.000 0.757 61 L CB 0.064 42.155 42.059 0.053 0.000 0.918 61 L HN 0.088 nan 8.230 nan 0.000 0.444 62 T N -3.128 111.468 114.554 0.069 0.000 2.827 62 T HA 0.197 4.546 4.350 -0.002 0.000 0.328 62 T C -0.165 174.592 174.700 0.096 0.000 1.598 62 T CA -0.434 61.707 62.100 0.068 0.000 1.043 62 T CB 1.770 70.675 68.868 0.062 0.000 1.447 62 T HN -0.126 nan 8.240 nan 0.000 0.491 63 T N 1.323 115.927 114.554 0.083 0.000 3.003 63 T HA 0.256 4.606 4.350 -0.002 0.000 0.261 63 T C -0.057 174.700 174.700 0.096 0.000 1.003 63 T CA -0.177 61.985 62.100 0.104 0.000 0.917 63 T CB 0.029 68.928 68.868 0.053 0.000 1.084 63 T HN 0.568 nan 8.240 nan 0.000 0.522 64 D N 1.192 121.637 120.400 0.075 0.000 2.339 64 D HA 0.047 4.686 4.640 -0.002 0.000 0.256 64 D C 0.614 177.042 176.300 0.215 0.000 1.214 64 D CA -0.221 53.810 54.000 0.052 0.000 0.877 64 D CB 0.441 41.255 40.800 0.024 0.000 1.111 64 D HN -0.002 nan 8.370 nan 0.000 0.478 65 F N 3.302 123.264 119.950 0.019 0.000 2.065 65 F HA -0.235 4.289 4.527 -0.005 0.000 0.298 65 F C 2.192 177.997 175.800 0.009 0.000 1.112 65 F CA 0.870 58.880 58.000 0.016 0.000 1.212 65 F CB -1.111 37.896 39.000 0.013 0.000 0.975 65 F HN 0.463 nan 8.300 nan 0.000 0.476 66 N N 0.414 119.239 118.700 0.208 0.000 2.149 66 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 66 N C 2.134 177.690 175.510 0.076 0.000 1.019 66 N CA 1.273 54.388 53.050 0.109 0.000 0.857 66 N CB -0.795 37.733 38.487 0.068 0.000 0.997 66 N HN 0.144 nan 8.380 nan 0.000 0.426 67 V N 1.791 121.751 119.914 0.076 0.000 2.358 67 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 67 V C 2.291 178.415 176.094 0.051 0.000 1.047 67 V CA 1.054 63.386 62.300 0.052 0.000 1.035 67 V CB -0.360 31.491 31.823 0.047 0.000 0.658 67 V HN 0.209 nan 8.190 nan 0.000 0.452 68 I N -0.406 120.210 120.570 0.077 0.000 2.179 68 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 68 I C 2.399 178.533 176.117 0.027 0.000 1.088 68 I CA 1.266 62.600 61.300 0.057 0.000 1.357 68 I CB -0.476 37.571 38.000 0.079 0.000 1.051 68 I HN 0.142 nan 8.210 nan 0.000 0.409 69 V N 0.520 120.453 119.914 0.031 0.000 2.295 69 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 69 V C 2.556 178.654 176.094 0.007 0.000 1.049 69 V CA 1.746 64.052 62.300 0.011 0.000 1.024 69 V CB -0.610 31.222 31.823 0.015 0.000 0.648 69 V HN 0.394 nan 8.190 nan 0.000 0.447 70 E N 0.228 120.436 120.200 0.014 0.000 2.058 70 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 70 E C 2.380 178.978 176.600 -0.004 0.000 0.997 70 E CA 1.696 58.100 56.400 0.006 0.000 0.801 70 E CB -0.491 29.215 29.700 0.010 0.000 0.746 70 E HN 0.565 nan 8.360 nan 0.000 0.450 71 A N 1.256 124.073 122.820 -0.005 0.000 1.883 71 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 71 A C 2.419 179.986 177.584 -0.029 0.000 1.186 71 A CA 1.321 53.345 52.037 -0.021 0.000 0.624 71 A CB -0.824 18.162 19.000 -0.023 0.000 0.822 71 A HN 0.204 nan 8.150 nan 0.000 0.444 72 L N 0.542 121.752 121.223 -0.023 0.000 2.131 72 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 72 L C 2.902 179.758 176.870 -0.023 0.000 1.092 72 L CA 1.522 56.345 54.840 -0.028 0.000 0.759 72 L CB -0.492 41.548 42.059 -0.032 0.000 0.903 72 L HN 0.641 nan 8.230 nan 0.000 0.435 73 S N -0.578 115.113 115.700 -0.015 0.000 2.474 73 S HA -0.142 4.327 4.470 -0.002 0.000 0.235 73 S C 1.668 176.261 174.600 -0.011 0.000 0.997 73 S CA 0.724 58.918 58.200 -0.010 0.000 0.949 73 S CB -0.149 63.048 63.200 -0.005 0.000 0.766 73 S HN 0.443 nan 8.310 nan 0.000 0.517 74 K N 1.289 121.679 120.400 -0.016 0.000 2.353 74 K HA 0.270 4.589 4.320 -0.002 0.000 0.195 74 K C 0.556 177.144 176.600 -0.019 0.000 1.031 74 K CA -0.009 56.269 56.287 -0.016 0.000 1.079 74 K CB 0.427 32.916 32.500 -0.018 0.000 0.857 74 K HN 0.292 nan 8.250 nan 0.000 0.535 75 S N 1.270 116.956 115.700 -0.024 0.000 2.573 75 S HA -0.019 4.450 4.470 -0.002 0.000 0.297 75 S C 1.355 175.951 174.600 -0.006 0.000 1.280 75 S CA 0.564 58.750 58.200 -0.023 0.000 1.061 75 S CB 0.873 64.060 63.200 -0.023 0.000 0.812 75 S HN 0.405 nan 8.310 nan 0.000 0.500 76 K N 4.035 124.438 120.400 0.006 0.000 2.137 76 K HA 0.295 4.614 4.320 -0.002 0.000 0.202 76 K C 2.480 179.093 176.600 0.022 0.000 1.052 76 K CA 1.352 57.650 56.287 0.017 0.000 0.961 76 K CB -1.320 31.197 32.500 0.028 0.000 0.741 76 K HN 0.976 nan 8.250 nan 0.000 0.452 77 A N 0.710 123.550 122.820 0.034 0.000 1.940 77 A HA -0.094 4.226 4.320 -0.002 0.000 0.219 77 A C 0.986 178.580 177.584 0.017 0.000 1.176 77 A CA 1.578 53.636 52.037 0.035 0.000 0.631 77 A CB -0.254 18.779 19.000 0.055 0.000 0.814 77 A HN 0.686 nan 8.150 nan 0.000 0.446 78 E N -2.725 117.477 120.200 0.005 0.000 2.389 78 E HA -0.245 4.104 4.350 -0.002 0.000 0.243 78 E C 0.486 177.075 176.600 -0.019 0.000 1.154 78 E CA 0.537 56.932 56.400 -0.009 0.000 0.723 78 E CB -1.919 27.778 29.700 -0.005 0.000 1.261 78 E HN 0.578 nan 8.360 nan 0.000 0.390 79 L N -0.610 120.599 121.223 -0.022 0.000 2.202 79 L HA 0.089 4.428 4.340 -0.002 0.000 0.205 79 L C 0.853 177.668 176.870 -0.092 0.000 1.083 79 L CA 1.226 56.044 54.840 -0.036 0.000 0.790 79 L CB 0.305 42.359 42.059 -0.008 0.000 0.942 79 L HN 0.099 nan 8.230 nan 0.000 0.452 80 M N 0.535 120.068 119.600 -0.112 0.000 2.314 80 M HA 0.311 4.790 4.480 -0.002 0.000 0.342 80 M C -0.213 176.015 176.300 -0.120 0.000 1.171 80 M CA 0.057 55.247 55.300 -0.182 0.000 1.098 80 M CB 0.975 33.448 32.600 -0.211 0.000 1.559 80 M HN 0.103 nan 8.290 nan 0.000 0.459 81 E N 1.965 122.085 120.200 -0.134 0.000 2.212 81 E HA 0.638 4.987 4.350 -0.002 0.000 0.268 81 E C -1.563 175.123 176.600 0.143 0.000 0.902 81 E CA -0.556 55.835 56.400 -0.014 0.000 0.779 81 E CB 1.730 31.390 29.700 -0.066 0.000 1.172 81 E HN 0.613 nan 8.360 nan 0.000 0.409 82 I N 2.956 123.632 120.570 0.177 0.000 2.441 82 I HA 0.194 4.363 4.170 -0.002 0.000 0.295 82 I C 0.417 176.609 176.117 0.124 0.000 0.994 82 I CA -0.772 60.622 61.300 0.157 0.000 1.144 82 I CB 1.833 39.856 38.000 0.037 0.000 1.314 82 I HN 0.512 nan 8.210 nan 0.000 0.445 83 S N 4.118 119.732 115.700 -0.143 0.000 2.584 83 S HA 0.131 4.600 4.470 -0.002 0.000 0.270 83 S C 0.975 175.432 174.600 -0.238 0.000 1.346 83 S CA -0.444 57.448 58.200 -0.513 0.000 1.018 83 S CB 1.188 63.822 63.200 -0.944 0.000 0.899 83 S HN 0.599 nan 8.310 nan 0.000 0.542 84 E N 1.551 121.622 120.200 -0.215 0.000 2.085 84 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 84 E C 1.469 178.000 176.600 -0.115 0.000 0.994 84 E CA 1.858 58.185 56.400 -0.121 0.000 0.801 84 E CB -0.569 29.071 29.700 -0.100 0.000 0.743 84 E HN 0.970 nan 8.360 nan 0.000 0.453 85 D N -0.090 120.219 120.400 -0.152 0.000 2.355 85 D HA -0.078 4.561 4.640 -0.002 0.000 0.218 85 D C 0.042 176.281 176.300 -0.100 0.000 1.004 85 D CA 0.213 54.146 54.000 -0.112 0.000 0.880 85 D CB -0.243 40.486 40.800 -0.117 0.000 0.911 85 D HN 0.035 nan 8.370 nan 0.000 0.528 86 K N -1.157 119.165 120.400 -0.129 0.000 3.129 86 K HA -0.181 4.139 4.320 -0.002 0.000 0.273 86 K C 0.623 177.152 176.600 -0.118 0.000 1.123 86 K CA 1.153 57.378 56.287 -0.103 0.000 0.800 86 K CB -2.645 29.826 32.500 -0.048 0.000 1.238 86 K HN 0.526 nan 8.250 nan 0.000 0.492 87 T N -2.004 112.451 114.554 -0.164 0.000 3.040 87 T HA 0.083 4.432 4.350 -0.002 0.000 0.250 87 T C 0.369 174.939 174.700 -0.218 0.000 1.058 87 T CA 0.226 62.218 62.100 -0.180 0.000 0.988 87 T CB 0.048 68.837 68.868 -0.132 0.000 0.993 87 T HN 0.454 nan 8.240 nan 0.000 0.519 88 K N 0.982 121.266 120.400 -0.195 0.000 2.555 88 K HA 0.740 5.059 4.320 -0.002 0.000 0.279 88 K C -1.271 175.374 176.600 0.075 0.000 0.986 88 K CA -1.323 54.914 56.287 -0.083 0.000 0.880 88 K CB 1.937 34.399 32.500 -0.062 0.000 1.474 88 K HN 0.290 nan 8.250 nan 0.000 0.433 89 I N -2.335 118.371 120.570 0.227 0.000 3.174 89 I HA 0.709 4.878 4.170 -0.002 0.000 0.313 89 I C -1.285 174.903 176.117 0.119 0.000 1.155 89 I CA -1.287 60.159 61.300 0.244 0.000 0.977 89 I CB 2.547 40.521 38.000 -0.043 0.000 1.248 89 I HN 0.939 nan 8.210 nan 0.000 0.453 90 R N 1.780 122.134 120.500 -0.245 0.000 2.712 90 R HA 0.484 4.823 4.340 -0.002 0.000 0.272 90 R C -1.492 174.477 176.300 -0.550 0.000 1.032 90 R CA -1.069 54.731 56.100 -0.500 0.000 0.874 90 R CB 1.476 31.304 30.300 -0.786 0.000 1.256 90 R HN 0.839 nan 8.270 nan 0.000 0.468 91 R N 1.431 121.676 120.500 -0.424 0.000 2.491 91 R HA 0.190 4.529 4.340 -0.002 0.000 0.283 91 R C -0.718 175.435 176.300 -0.245 0.000 1.072 91 R CA -0.142 55.801 56.100 -0.261 0.000 1.048 91 R CB 0.817 31.099 30.300 -0.030 0.000 0.983 91 R HN 0.693 nan 8.270 nan 0.000 0.450 92 S N 6.246 121.831 115.700 -0.191 0.000 2.558 92 S HA 0.016 4.485 4.470 -0.002 0.000 0.293 92 S C -1.759 172.756 174.600 -0.142 0.000 1.292 92 S CA -0.935 57.166 58.200 -0.166 0.000 1.063 92 S CB 1.035 64.173 63.200 -0.102 0.000 0.831 92 S HN 0.629 nan 8.310 nan 0.000 0.499 93 P HA 0.030 nan 4.420 nan 0.000 0.226 93 P C 0.767 178.021 177.300 -0.075 0.000 1.153 93 P CA 0.662 63.691 63.100 -0.117 0.000 0.777 93 P CB 0.140 31.769 31.700 -0.118 0.000 0.794 94 S N -1.003 114.658 115.700 -0.066 0.000 2.603 94 S HA 0.085 4.554 4.470 -0.002 0.000 0.220 94 S C 0.724 175.303 174.600 -0.036 0.000 0.967 94 S CA 0.581 58.755 58.200 -0.043 0.000 0.920 94 S CB -0.388 62.791 63.200 -0.034 0.000 0.773 94 S HN 0.202 nan 8.310 nan 0.000 0.529 95 K N 2.306 122.680 120.400 -0.044 0.000 2.954 95 K HA 0.226 4.545 4.320 -0.002 0.000 0.171 95 K C -2.887 173.694 176.600 -0.031 0.000 1.079 95 K CA -1.572 54.698 56.287 -0.029 0.000 0.908 95 K CB 1.320 33.805 32.500 -0.025 0.000 1.142 95 K HN 0.156 nan 8.250 nan 0.000 0.613 96 P HA 0.014 nan 4.420 nan 0.000 0.272 96 P C -0.031 177.247 177.300 -0.037 0.000 1.230 96 P CA -0.263 62.814 63.100 -0.040 0.000 0.788 96 P CB 1.013 32.687 31.700 -0.042 0.000 0.949 97 L N 2.972 124.166 121.223 -0.047 0.000 2.461 97 L HA 0.157 4.496 4.340 -0.002 0.000 0.272 97 L C -1.589 175.220 176.870 -0.101 0.000 1.197 97 L CA -1.518 53.284 54.840 -0.063 0.000 0.836 97 L CB -0.603 41.411 42.059 -0.076 0.000 1.105 97 L HN 0.330 nan 8.230 nan 0.000 0.477 98 P HA 0.104 nan 4.420 nan 0.000 0.271 98 P C -1.031 176.070 177.300 -0.331 0.000 1.218 98 P CA -0.442 62.529 63.100 -0.216 0.000 0.780 98 P CB 0.435 31.985 31.700 -0.249 0.000 0.901 99 E N 0.479 120.529 120.200 -0.249 0.000 2.324 99 E HA 0.129 4.478 4.350 -0.002 0.000 0.271 99 E C -0.418 175.984 176.600 -0.331 0.000 1.028 99 E CA -0.458 55.811 56.400 -0.218 0.000 0.890 99 E CB 0.529 30.161 29.700 -0.113 0.000 1.004 99 E HN 0.153 nan 8.360 nan 0.000 0.431 100 V N 4.905 124.644 119.914 -0.292 0.000 2.287 100 V HA 0.021 4.140 4.120 -0.002 0.000 0.246 100 V C 0.693 176.759 176.094 -0.048 0.000 1.165 100 V CA -0.144 62.011 62.300 -0.242 0.000 1.088 100 V CB -0.526 31.201 31.823 -0.159 0.000 1.242 100 V HN 0.705 nan 8.190 nan 0.000 0.497 101 T N -0.580 113.989 114.554 0.026 0.000 2.897 101 T HA 0.293 4.642 4.350 -0.002 0.000 0.278 101 T C 0.854 175.613 174.700 0.098 0.000 0.981 101 T CA -0.673 61.460 62.100 0.055 0.000 0.973 101 T CB 1.398 70.299 68.868 0.055 0.000 1.092 101 T HN 0.340 nan 8.240 nan 0.000 0.543 102 D N -0.027 120.412 120.400 0.065 0.000 2.149 102 D HA -0.084 4.555 4.640 -0.002 0.000 0.198 102 D C 1.897 178.241 176.300 0.074 0.000 0.990 102 D CA 1.408 55.444 54.000 0.060 0.000 0.839 102 D CB -0.247 40.575 40.800 0.037 0.000 0.948 102 D HN 0.818 nan 8.370 nan 0.000 0.460 103 E N -0.330 119.918 120.200 0.080 0.000 2.051 103 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 103 E C 2.066 178.729 176.600 0.105 0.000 0.991 103 E CA 0.959 57.406 56.400 0.078 0.000 0.799 103 E CB -0.563 29.181 29.700 0.073 0.000 0.748 103 E HN 0.433 nan 8.360 nan 0.000 0.449 104 Y N 1.108 121.421 120.300 0.021 0.000 2.145 104 Y HA -0.172 4.376 4.550 -0.002 0.000 0.286 104 Y C 1.907 177.830 175.900 0.038 0.000 1.145 104 Y CA 2.234 60.351 58.100 0.029 0.000 1.148 104 Y CB 0.013 38.486 38.460 0.021 0.000 0.981 104 Y HN -0.028 nan 8.280 nan 0.000 0.507 105 K N 0.003 120.518 120.400 0.192 0.000 2.097 105 K HA -0.215 4.104 4.320 -0.002 0.000 0.206 105 K C 2.091 178.712 176.600 0.035 0.000 1.049 105 K CA 1.254 57.606 56.287 0.107 0.000 0.933 105 K CB -0.405 32.166 32.500 0.120 0.000 0.717 105 K HN 0.439 nan 8.250 nan 0.000 0.442 106 N N 1.741 120.462 118.700 0.034 0.000 2.166 106 N HA -0.214 4.526 4.740 -0.002 0.000 0.186 106 N C 1.502 177.010 175.510 -0.004 0.000 1.019 106 N CA 1.722 54.783 53.050 0.018 0.000 0.856 106 N CB -0.028 38.470 38.487 0.019 0.000 0.993 106 N HN 0.150 nan 8.380 nan 0.000 0.426 107 D N -0.131 120.247 120.400 -0.037 0.000 2.149 107 D HA -0.067 4.572 4.640 -0.002 0.000 0.201 107 D C 2.079 178.341 176.300 -0.065 0.000 0.972 107 D CA 0.763 54.727 54.000 -0.060 0.000 0.835 107 D CB 0.178 40.918 40.800 -0.100 0.000 0.966 107 D HN 0.058 nan 8.370 nan 0.000 0.476 108 V N 0.515 120.357 119.914 -0.120 0.000 2.295 108 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 108 V C 2.364 178.492 176.094 0.057 0.000 1.049 108 V CA 1.776 64.046 62.300 -0.050 0.000 1.024 108 V CB -0.499 31.294 31.823 -0.050 0.000 0.648 108 V HN 0.204 nan 8.190 nan 0.000 0.447 109 K N 0.401 120.837 120.400 0.060 0.000 2.063 109 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 109 K C 1.827 178.495 176.600 0.114 0.000 1.048 109 K CA 2.021 58.363 56.287 0.092 0.000 0.928 109 K CB -0.335 32.214 32.500 0.081 0.000 0.713 109 K HN 0.457 nan 8.250 nan 0.000 0.442 110 N N 0.265 119.013 118.700 0.080 0.000 2.550 110 N HA -0.037 4.702 4.740 -0.002 0.000 0.186 110 N C 0.784 176.427 175.510 0.221 0.000 1.110 110 N CA 0.515 53.614 53.050 0.082 0.000 0.912 110 N CB 0.251 38.735 38.487 -0.005 0.000 0.968 110 N HN 0.084 nan 8.380 nan 0.000 0.448 111 R N -0.807 119.816 120.500 0.205 0.000 2.432 111 R HA 0.288 4.627 4.340 -0.002 0.000 0.260 111 R C -0.436 176.036 176.300 0.286 0.000 0.935 111 R CA -0.034 56.218 56.100 0.253 0.000 1.080 111 R CB 0.794 31.189 30.300 0.159 0.000 1.155 111 R HN -0.042 nan 8.270 nan 0.000 0.531 112 S N 0.550 116.407 115.700 0.261 0.000 2.462 112 S HA 0.453 4.922 4.470 -0.002 0.000 0.294 112 S C -0.292 174.448 174.600 0.234 0.000 1.144 112 S CA -0.625 57.690 58.200 0.193 0.000 1.088 112 S CB 2.257 65.516 63.200 0.099 0.000 1.009 112 S HN -0.134 nan 8.310 nan 0.000 0.484 113 V N 3.014 123.058 119.914 0.217 0.000 2.960 113 V HA 0.502 4.622 4.120 -0.002 0.000 0.315 113 V C -1.227 175.070 176.094 0.340 0.000 1.087 113 V CA -0.907 61.531 62.300 0.230 0.000 0.982 113 V CB 1.779 33.780 31.823 0.298 0.000 1.039 113 V HN 0.839 nan 8.190 nan 0.000 0.437 114 Y N 3.448 123.855 120.300 0.178 0.000 2.364 114 Y HA 0.778 5.328 4.550 -0.001 0.000 0.340 114 Y C -0.736 175.216 175.900 0.086 0.000 0.975 114 Y CA -1.129 57.055 58.100 0.141 0.000 1.089 114 Y CB 1.408 39.863 38.460 -0.009 0.000 1.192 114 Y HN 0.510 nan 8.280 nan 0.000 0.454 115 I N 7.038 127.294 120.570 -0.522 0.000 2.468 115 I HA 0.376 4.545 4.170 -0.002 0.000 0.285 115 I C -0.953 174.786 176.117 -0.630 0.000 1.039 115 I CA -0.878 60.188 61.300 -0.390 0.000 1.074 115 I CB 1.909 39.994 38.000 0.142 0.000 1.228 115 I HN 0.521 nan 8.210 nan 0.000 0.436 116 K N 4.072 124.064 120.400 -0.680 0.000 2.203 116 K HA 0.746 5.066 4.320 -0.002 0.000 0.251 116 K C 0.543 176.914 176.600 -0.382 0.000 0.944 116 K CA -0.152 55.842 56.287 -0.490 0.000 0.829 116 K CB 1.799 34.072 32.500 -0.378 0.000 1.125 116 K HN 0.831 nan 8.250 nan 0.000 0.430 117 G N 2.481 111.087 108.800 -0.324 0.000 2.198 117 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.156 117 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.156 117 G C -0.608 174.042 174.900 -0.416 0.000 1.012 117 G CA -0.630 44.255 45.100 -0.359 0.000 0.692 117 G HN 0.434 nan 8.290 nan 0.000 0.492 118 F N 2.492 122.279 119.950 -0.272 0.000 2.389 118 F HA 0.511 5.038 4.527 -0.001 0.000 0.337 118 F C -1.094 174.634 175.800 -0.120 0.000 1.112 118 F CA -2.085 55.770 58.000 -0.242 0.000 1.192 118 F CB 0.829 39.669 39.000 -0.267 0.000 1.185 118 F HN -0.128 nan 8.300 nan 0.000 0.552 119 P HA 0.020 nan 4.420 nan 0.000 0.271 119 P C 0.380 177.781 177.300 0.168 0.000 1.216 119 P CA 0.001 63.182 63.100 0.135 0.000 0.771 119 P CB 0.848 32.654 31.700 0.176 0.000 0.864 120 T N 1.548 116.139 114.554 0.062 0.000 2.869 120 T HA -0.198 4.151 4.350 -0.002 0.000 0.270 120 T C 0.949 175.806 174.700 0.261 0.000 1.082 120 T CA 2.247 64.402 62.100 0.092 0.000 1.123 120 T CB -0.700 68.174 68.868 0.009 0.000 0.856 120 T HN 0.652 nan 8.240 nan 0.000 0.499 121 D N 0.688 121.197 120.400 0.182 0.000 2.339 121 D HA 0.332 4.971 4.640 -0.002 0.000 0.217 121 D C 0.674 177.045 176.300 0.119 0.000 1.050 121 D CA -0.081 54.001 54.000 0.137 0.000 0.856 121 D CB -0.210 40.643 40.800 0.089 0.000 0.922 121 D HN 0.376 nan 8.370 nan 0.000 0.518 122 A N 0.716 123.639 122.820 0.172 0.000 2.498 122 A HA 0.471 4.790 4.320 -0.002 0.000 0.239 122 A C 0.880 178.379 177.584 -0.141 0.000 1.068 122 A CA 0.090 52.167 52.037 0.068 0.000 0.766 122 A CB 0.042 19.097 19.000 0.092 0.000 1.003 122 A HN 0.371 nan 8.150 nan 0.000 0.497 123 T N -0.095 114.371 114.554 -0.146 0.000 2.923 123 T HA 0.426 4.775 4.350 -0.002 0.000 0.281 123 T C 1.008 175.534 174.700 -0.289 0.000 0.995 123 T CA -0.257 61.711 62.100 -0.219 0.000 0.985 123 T CB 0.610 69.408 68.868 -0.116 0.000 1.114 123 T HN 0.652 nan 8.240 nan 0.000 0.548 124 L N 0.523 121.576 121.223 -0.283 0.000 2.083 124 L HA 0.014 4.353 4.340 -0.002 0.000 0.209 124 L C 1.943 178.693 176.870 -0.200 0.000 1.083 124 L CA 1.926 56.596 54.840 -0.283 0.000 0.752 124 L CB -1.142 40.772 42.059 -0.242 0.000 0.899 124 L HN 0.703 nan 8.230 nan 0.000 0.433 125 D N -0.315 120.005 120.400 -0.132 0.000 2.144 125 D HA -0.176 4.463 4.640 -0.002 0.000 0.199 125 D C 1.693 177.973 176.300 -0.034 0.000 0.984 125 D CA 1.380 55.335 54.000 -0.075 0.000 0.834 125 D CB -0.118 40.657 40.800 -0.042 0.000 0.955 125 D HN 0.441 nan 8.370 nan 0.000 0.465 126 D N 0.813 121.198 120.400 -0.026 0.000 2.092 126 D HA -0.114 4.525 4.640 -0.002 0.000 0.193 126 D C 2.385 178.738 176.300 0.088 0.000 0.994 126 D CA 0.579 54.625 54.000 0.076 0.000 0.828 126 D CB -0.264 40.604 40.800 0.112 0.000 0.963 126 D HN 0.286 nan 8.370 nan 0.000 0.450 127 I N 0.880 121.380 120.570 -0.117 0.000 2.179 127 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 127 I C 2.390 178.498 176.117 -0.015 0.000 1.088 127 I CA 1.067 62.256 61.300 -0.184 0.000 1.357 127 I CB -0.205 37.484 38.000 -0.519 0.000 1.051 127 I HN -0.063 nan 8.210 nan 0.000 0.409 128 K N 0.594 120.943 120.400 -0.084 0.000 2.074 128 K HA -0.266 4.053 4.320 -0.002 0.000 0.209 128 K C 2.115 178.713 176.600 -0.003 0.000 1.048 128 K CA 1.784 58.023 56.287 -0.081 0.000 0.926 128 K CB -0.202 32.230 32.500 -0.113 0.000 0.713 128 K HN 0.329 nan 8.250 nan 0.000 0.444 129 E N -0.262 119.973 120.200 0.058 0.000 2.110 129 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 129 E C 1.779 178.474 176.600 0.159 0.000 0.988 129 E CA 1.037 57.492 56.400 0.091 0.000 0.804 129 E CB -0.094 29.674 29.700 0.113 0.000 0.745 129 E HN 0.414 nan 8.360 nan 0.000 0.458 130 W N 0.786 122.144 121.300 0.098 0.000 2.402 130 W HA -0.062 4.597 4.660 -0.001 0.000 0.286 130 W C 1.508 178.101 176.519 0.123 0.000 1.221 130 W CA 0.948 58.401 57.345 0.179 0.000 1.257 130 W CB -0.027 29.646 29.460 0.355 0.000 1.120 130 W HN 0.042 nan 8.180 nan 0.000 0.551 131 L N 0.931 122.179 121.223 0.043 0.000 2.554 131 L HA 0.024 4.363 4.340 -0.002 0.000 0.226 131 L C 2.711 179.474 176.870 -0.179 0.000 1.137 131 L CA 0.982 55.724 54.840 -0.165 0.000 0.863 131 L CB -1.311 40.676 42.059 -0.119 0.000 0.985 131 L HN 0.140 nan 8.230 nan 0.000 0.451 132 E N 0.152 120.278 120.200 -0.123 0.000 2.171 132 E HA -0.268 4.081 4.350 -0.002 0.000 0.197 132 E C 1.362 177.901 176.600 -0.101 0.000 0.997 132 E CA 1.854 58.196 56.400 -0.097 0.000 0.810 132 E CB -0.385 29.282 29.700 -0.054 0.000 0.738 132 E HN 0.529 nan 8.360 nan 0.000 0.467 133 D N -1.317 118.998 120.400 -0.142 0.000 2.424 133 D HA 0.172 4.812 4.640 -0.002 0.000 0.220 133 D C 0.442 176.681 176.300 -0.101 0.000 1.150 133 D CA 0.093 54.026 54.000 -0.111 0.000 0.831 133 D CB 0.862 41.595 40.800 -0.112 0.000 0.981 133 D HN 0.191 nan 8.370 nan 0.000 0.500 134 K N 0.292 120.631 120.400 -0.101 0.000 2.387 134 K HA 0.404 4.723 4.320 -0.002 0.000 0.203 134 K C 0.563 177.199 176.600 0.059 0.000 1.030 134 K CA -0.224 56.060 56.287 -0.005 0.000 1.099 134 K CB 1.690 34.185 32.500 -0.007 0.000 0.863 134 K HN 0.146 nan 8.250 nan 0.000 0.529 135 G N 0.038 108.865 108.800 0.045 0.000 2.381 135 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.672 135 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.672 135 G C -1.690 173.279 174.900 0.114 0.000 1.324 135 G CA -1.144 44.016 45.100 0.099 0.000 0.975 135 G HN -0.131 nan 8.290 nan 0.000 0.593 136 Q N -0.164 119.705 119.800 0.115 0.000 2.281 136 Q HA 0.435 4.774 4.340 -0.002 0.000 0.267 136 Q C 0.385 176.376 176.000 -0.014 0.000 1.053 136 Q CA -0.057 55.765 55.803 0.031 0.000 0.905 136 Q CB 1.302 30.057 28.738 0.028 0.000 1.195 136 Q HN 0.590 nan 8.270 nan 0.000 0.398 137 V N 4.858 124.659 119.914 -0.188 0.000 2.472 137 V HA 0.247 4.366 4.120 -0.002 0.000 0.290 137 V C 1.161 177.103 176.094 -0.254 0.000 1.037 137 V CA -0.271 61.796 62.300 -0.388 0.000 0.908 137 V CB 1.526 33.052 31.823 -0.494 0.000 0.985 137 V HN 0.744 nan 8.190 nan 0.000 0.454 138 L N 2.929 123.997 121.223 -0.258 0.000 2.609 138 L HA 0.397 4.737 4.340 -0.002 0.000 0.230 138 L C 0.450 177.222 176.870 -0.164 0.000 1.087 138 L CA 0.371 55.128 54.840 -0.138 0.000 0.874 138 L CB 0.337 42.350 42.059 -0.078 0.000 1.114 138 L HN 0.761 nan 8.230 nan 0.000 0.488 139 N N -0.162 118.317 118.700 -0.368 0.000 2.446 139 N HA 0.471 5.210 4.740 -0.002 0.000 0.272 139 N C -1.646 173.633 175.510 -0.385 0.000 1.127 139 N CA -0.397 52.408 53.050 -0.408 0.000 0.896 139 N CB 1.854 39.737 38.487 -1.006 0.000 1.658 139 N HN -0.044 nan 8.380 nan 0.000 0.483 140 I N 2.000 122.393 120.570 -0.295 0.000 2.468 140 I HA 0.289 4.458 4.170 -0.002 0.000 0.284 140 I C -0.853 175.170 176.117 -0.157 0.000 1.038 140 I CA -0.536 60.612 61.300 -0.253 0.000 1.083 140 I CB 1.980 39.799 38.000 -0.301 0.000 1.223 140 I HN 0.485 nan 8.210 nan 0.000 0.443 141 Q N 7.814 127.578 119.800 -0.059 0.000 2.394 141 Q HA 0.513 4.852 4.340 -0.002 0.000 0.259 141 Q C -1.167 174.809 176.000 -0.041 0.000 1.021 141 Q CA -0.698 55.120 55.803 0.024 0.000 0.805 141 Q CB 1.342 30.208 28.738 0.214 0.000 1.226 141 Q HN 0.629 nan 8.270 nan 0.000 0.476 142 M N 3.796 123.334 119.600 -0.104 0.000 2.194 142 M HA 0.266 4.745 4.480 -0.002 0.000 0.347 142 M C -0.174 176.166 176.300 0.066 0.000 1.439 142 M CA 0.191 55.434 55.300 -0.095 0.000 1.131 142 M CB 0.582 32.922 32.600 -0.434 0.000 1.733 142 M HN 0.373 nan 8.290 nan 0.000 0.467 143 R N 3.801 124.368 120.500 0.111 0.000 2.316 143 R HA 0.358 4.697 4.340 -0.002 0.000 0.314 143 R C -0.454 175.917 176.300 0.118 0.000 1.069 143 R CA 0.088 56.214 56.100 0.044 0.000 0.959 143 R CB 0.537 30.768 30.300 -0.115 0.000 0.987 143 R HN 0.647 nan 8.270 nan 0.000 0.446 144 R N 0.374 120.916 120.500 0.071 0.000 2.912 144 R HA 0.324 4.663 4.340 -0.002 0.000 0.262 144 R C 0.052 176.320 176.300 -0.053 0.000 1.057 144 R CA -0.828 55.287 56.100 0.026 0.000 0.981 144 R CB 1.614 31.930 30.300 0.026 0.000 1.201 144 R HN 0.629 nan 8.270 nan 0.000 0.484 145 T N -2.311 112.133 114.554 -0.184 0.000 2.770 145 T HA 0.272 4.621 4.350 -0.002 0.000 0.281 145 T C 1.930 176.475 174.700 -0.259 0.000 0.981 145 T CA -0.173 61.745 62.100 -0.303 0.000 0.955 145 T CB 0.276 68.689 68.868 -0.759 0.000 1.060 145 T HN 0.438 nan 8.240 nan 0.000 0.531 146 L N 0.662 121.806 121.223 -0.131 0.000 2.079 146 L HA -0.063 4.276 4.340 -0.002 0.000 0.210 146 L C 2.669 179.571 176.870 0.053 0.000 1.081 146 L CA 2.381 57.242 54.840 0.034 0.000 0.752 146 L CB -2.352 39.796 42.059 0.149 0.000 0.896 146 L HN 1.055 nan 8.230 nan 0.000 0.433 147 H N -0.869 118.218 119.070 0.029 0.000 2.547 147 H HA 0.173 4.728 4.556 -0.001 0.000 0.274 147 H C 0.454 175.800 175.328 0.029 0.000 1.024 147 H CA 0.224 56.286 56.048 0.025 0.000 1.155 147 H CB -0.582 29.193 29.762 0.021 0.000 1.344 147 H HN 0.757 nan 8.280 nan 0.000 0.598 148 K N -0.371 119.968 120.400 -0.102 0.000 3.161 148 K HA -0.109 4.210 4.320 -0.002 0.000 0.270 148 K C -0.323 176.251 176.600 -0.042 0.000 1.115 148 K CA 0.564 56.819 56.287 -0.053 0.000 0.789 148 K CB -1.931 30.570 32.500 0.001 0.000 1.256 148 K HN 0.526 nan 8.250 nan 0.000 0.492 149 A N 1.195 123.937 122.820 -0.129 0.000 2.260 149 A HA 0.531 4.850 4.320 -0.002 0.000 0.314 149 A C -0.216 177.391 177.584 0.038 0.000 1.257 149 A CA -0.570 51.453 52.037 -0.024 0.000 0.871 149 A CB 0.303 19.286 19.000 -0.028 0.000 1.166 149 A HN 0.297 nan 8.150 nan 0.000 0.522 150 F N 2.795 122.702 119.950 -0.072 0.000 2.571 150 F HA 0.159 4.686 4.527 -0.000 0.000 0.384 150 F C 1.125 176.887 175.800 -0.064 0.000 1.058 150 F CA -0.137 57.816 58.000 -0.078 0.000 1.200 150 F CB 0.604 39.556 39.000 -0.079 0.000 1.077 150 F HN 0.721 nan 8.300 nan 0.000 0.558 151 K N 3.964 124.109 120.400 -0.425 0.000 2.296 151 K HA 0.167 4.487 4.320 -0.002 0.000 0.200 151 K C 1.424 177.572 176.600 -0.755 0.000 1.048 151 K CA 0.731 56.744 56.287 -0.457 0.000 0.966 151 K CB -0.108 32.247 32.500 -0.241 0.000 0.754 151 K HN 0.992 nan 8.250 nan 0.000 0.466 152 G N 1.491 109.283 108.800 -1.681 0.000 2.179 152 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.220 152 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.220 152 G C 0.026 174.620 174.900 -0.511 0.000 0.990 152 G CA 0.228 44.614 45.100 -1.190 0.000 0.646 152 G HN 0.385 nan 8.290 nan 0.000 0.517 153 S N -0.085 115.350 115.700 -0.441 0.000 2.536 153 S HA 0.879 5.348 4.470 -0.002 0.000 0.298 153 S C -0.205 174.287 174.600 -0.179 0.000 1.083 153 S CA -0.249 57.800 58.200 -0.251 0.000 0.995 153 S CB 2.774 65.822 63.200 -0.253 0.000 1.058 153 S HN 1.574 nan 8.310 nan 0.000 0.488 154 I N -1.831 118.586 120.570 -0.256 0.000 3.174 154 I HA 0.732 4.901 4.170 -0.002 0.000 0.313 154 I C -1.744 174.222 176.117 -0.251 0.000 1.155 154 I CA -1.686 59.461 61.300 -0.254 0.000 0.977 154 I CB 1.942 39.814 38.000 -0.214 0.000 1.248 154 I HN 0.651 nan 8.210 nan 0.000 0.453 155 F N 2.277 122.224 119.950 -0.004 0.000 2.495 155 F HA 0.710 5.236 4.527 -0.002 0.000 0.327 155 F C -0.385 175.357 175.800 -0.096 0.000 1.103 155 F CA -1.152 56.853 58.000 0.009 0.000 0.949 155 F CB 2.337 41.379 39.000 0.070 0.000 1.142 155 F HN 0.120 nan 8.300 nan 0.000 0.457 156 V N 3.895 123.854 119.914 0.075 0.000 2.656 156 V HA 0.459 4.578 4.120 -0.002 0.000 0.307 156 V C -0.737 175.196 176.094 -0.268 0.000 1.051 156 V CA -0.838 61.328 62.300 -0.223 0.000 0.893 156 V CB 2.191 33.772 31.823 -0.403 0.000 0.999 156 V HN 0.443 nan 8.190 nan 0.000 0.426 157 V N 5.006 124.669 119.914 -0.418 0.000 2.357 157 V HA 0.507 4.626 4.120 -0.002 0.000 0.284 157 V C -0.468 175.396 176.094 -0.383 0.000 1.018 157 V CA -0.431 61.694 62.300 -0.292 0.000 0.841 157 V CB 1.163 32.773 31.823 -0.354 0.000 0.991 157 V HN 0.637 nan 8.190 nan 0.000 0.437 158 F N 3.014 122.905 119.950 -0.098 0.000 2.380 158 F HA 0.296 4.822 4.527 -0.002 0.000 0.321 158 F C 1.807 177.576 175.800 -0.052 0.000 1.103 158 F CA -0.506 57.438 58.000 -0.094 0.000 1.067 158 F CB 0.712 39.663 39.000 -0.083 0.000 1.265 158 F HN 0.686 nan 8.300 nan 0.000 0.517 159 D N -0.615 119.875 120.400 0.149 0.000 2.218 159 D HA -0.110 4.530 4.640 -0.002 0.000 0.204 159 D C 0.308 176.660 176.300 0.086 0.000 0.976 159 D CA 1.254 55.304 54.000 0.084 0.000 0.853 159 D CB -0.170 40.668 40.800 0.063 0.000 0.939 159 D HN 0.348 nan 8.370 nan 0.000 0.481 160 S N -0.898 114.870 115.700 0.113 0.000 2.607 160 S HA 0.410 4.879 4.470 -0.002 0.000 0.273 160 S C 1.147 175.806 174.600 0.098 0.000 1.148 160 S CA -0.603 57.645 58.200 0.081 0.000 0.833 160 S CB 1.015 64.248 63.200 0.054 0.000 1.130 160 S HN 0.143 nan 8.310 nan 0.000 0.470 161 I N -1.637 118.984 120.570 0.084 0.000 2.614 161 I HA 0.008 4.177 4.170 -0.002 0.000 0.258 161 I C 1.730 177.902 176.117 0.093 0.000 1.189 161 I CA 1.226 62.594 61.300 0.114 0.000 1.462 161 I CB -0.566 37.478 38.000 0.075 0.000 1.092 161 I HN 0.558 nan 8.210 nan 0.000 0.442 162 E N 2.091 122.321 120.200 0.050 0.000 2.047 162 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 162 E C 2.537 179.127 176.600 -0.017 0.000 0.987 162 E CA 2.029 58.444 56.400 0.025 0.000 0.799 162 E CB -0.331 29.379 29.700 0.017 0.000 0.752 162 E HN 0.729 nan 8.360 nan 0.000 0.449 163 S N 0.229 115.903 115.700 -0.045 0.000 2.406 163 S HA 0.012 4.481 4.470 -0.002 0.000 0.228 163 S C 2.185 176.524 174.600 -0.435 0.000 1.020 163 S CA 0.797 58.902 58.200 -0.157 0.000 0.965 163 S CB -0.221 62.937 63.200 -0.070 0.000 0.798 163 S HN 0.248 nan 8.310 nan 0.000 0.488 164 A N 2.017 124.630 122.820 -0.344 0.000 1.873 164 A HA -0.060 4.259 4.320 -0.002 0.000 0.215 164 A C 2.253 179.694 177.584 -0.239 0.000 1.186 164 A CA 1.939 53.702 52.037 -0.456 0.000 0.616 164 A CB -1.106 17.942 19.000 0.081 0.000 0.823 164 A HN 0.524 nan 8.150 nan 0.000 0.442 165 K N 0.005 120.440 120.400 0.058 0.000 2.026 165 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 165 K C 2.297 178.900 176.600 0.006 0.000 1.048 165 K CA 1.983 58.385 56.287 0.191 0.000 0.929 165 K CB -0.667 31.956 32.500 0.206 0.000 0.713 165 K HN 0.527 nan 8.250 nan 0.000 0.439 166 K N -0.516 119.853 120.400 -0.053 0.000 2.209 166 K HA 0.021 4.340 4.320 -0.002 0.000 0.204 166 K C 1.880 178.428 176.600 -0.086 0.000 1.048 166 K CA 1.434 57.683 56.287 -0.063 0.000 0.940 166 K CB -0.795 31.669 32.500 -0.060 0.000 0.729 166 K HN 0.618 nan 8.250 nan 0.000 0.451 167 F N 0.512 120.258 119.950 -0.339 0.000 2.187 167 F HA -0.024 4.503 4.527 -0.001 0.000 0.295 167 F C 1.945 177.613 175.800 -0.219 0.000 1.091 167 F CA 0.798 58.601 58.000 -0.327 0.000 1.308 167 F CB -0.176 38.473 39.000 -0.586 0.000 1.030 167 F HN -0.139 nan 8.300 nan 0.000 0.487 168 V N 0.485 120.231 119.914 -0.280 0.000 2.667 168 V HA -0.170 3.949 4.120 -0.002 0.000 0.252 168 V C 2.158 178.135 176.094 -0.194 0.000 1.065 168 V CA 1.570 63.680 62.300 -0.317 0.000 1.083 168 V CB -0.656 30.906 31.823 -0.435 0.000 0.692 168 V HN 0.256 nan 8.190 nan 0.000 0.468 169 E N 0.144 120.267 120.200 -0.128 0.000 2.268 169 E HA -0.073 4.276 4.350 -0.002 0.000 0.195 169 E C 0.984 177.522 176.600 -0.104 0.000 0.995 169 E CA 0.563 56.921 56.400 -0.070 0.000 0.836 169 E CB -0.312 29.367 29.700 -0.034 0.000 0.763 169 E HN 0.515 nan 8.360 nan 0.000 0.491 170 T N 3.929 118.379 114.554 -0.174 0.000 2.727 170 T HA 0.109 4.458 4.350 -0.002 0.000 0.295 170 T C -1.490 173.108 174.700 -0.170 0.000 0.915 170 T CA -1.107 60.894 62.100 -0.166 0.000 1.066 170 T CB 1.507 70.253 68.868 -0.202 0.000 0.891 170 T HN 0.068 nan 8.240 nan 0.000 0.516 171 P HA 0.143 nan 4.420 nan 0.000 0.239 171 P C 0.863 178.125 177.300 -0.065 0.000 1.188 171 P CA 0.197 63.249 63.100 -0.081 0.000 0.794 171 P CB 0.393 32.062 31.700 -0.051 0.000 0.937 172 G N 0.988 109.755 108.800 -0.055 0.000 4.198 172 G HA2 0.207 4.166 3.960 -0.002 0.000 0.282 172 G HA3 0.207 4.166 3.960 -0.002 0.000 0.282 172 G C -0.178 174.718 174.900 -0.006 0.000 1.262 172 G CA -0.246 44.836 45.100 -0.029 0.000 1.473 172 G HN 0.207 nan 8.290 nan 0.000 0.624 173 Q N 0.403 120.202 119.800 -0.001 0.000 2.293 173 Q HA 0.577 4.916 4.340 -0.002 0.000 0.261 173 Q C -0.782 175.291 176.000 0.121 0.000 0.960 173 Q CA -0.629 55.234 55.803 0.101 0.000 0.882 173 Q CB 2.591 31.394 28.738 0.108 0.000 1.275 173 Q HN 0.129 nan 8.270 nan 0.000 0.445 174 K N 1.350 121.877 120.400 0.211 0.000 2.502 174 K HA 0.362 4.681 4.320 -0.002 0.000 0.257 174 K C -1.954 174.735 176.600 0.148 0.000 0.938 174 K CA -0.923 55.416 56.287 0.086 0.000 0.819 174 K CB 1.998 34.516 32.500 0.030 0.000 1.333 174 K HN 0.601 nan 8.250 nan 0.000 0.434 175 Y N 2.361 122.478 120.300 -0.304 0.000 2.331 175 Y HA 0.304 4.852 4.550 -0.002 0.000 0.338 175 Y C 0.153 175.938 175.900 -0.191 0.000 0.992 175 Y CA -1.058 56.765 58.100 -0.461 0.000 1.121 175 Y CB 0.919 38.835 38.460 -0.906 0.000 1.184 175 Y HN 0.663 nan 8.280 nan 0.000 0.469 176 K N 3.463 123.508 120.400 -0.590 0.000 3.311 176 K HA -0.251 4.068 4.320 -0.002 0.000 0.270 176 K C 0.300 176.771 176.600 -0.216 0.000 0.927 176 K CA 1.262 57.280 56.287 -0.448 0.000 0.706 176 K CB -2.078 30.030 32.500 -0.653 0.000 1.418 176 K HN 1.094 nan 8.250 nan 0.000 0.459 177 E N -3.585 116.547 120.200 -0.114 0.000 2.297 177 E HA -0.255 4.094 4.350 -0.002 0.000 0.228 177 E C -0.276 176.281 176.600 -0.071 0.000 1.213 177 E CA 1.422 57.783 56.400 -0.064 0.000 0.712 177 E CB -2.824 26.845 29.700 -0.052 0.000 1.202 177 E HN 0.980 nan 8.360 nan 0.000 0.376 178 T N -2.491 112.011 114.554 -0.086 0.000 2.928 178 T HA 0.498 4.847 4.350 -0.002 0.000 0.296 178 T C -0.507 174.126 174.700 -0.111 0.000 1.000 178 T CA -0.505 61.541 62.100 -0.090 0.000 0.989 178 T CB 1.868 70.681 68.868 -0.092 0.000 1.005 178 T HN 0.186 nan 8.240 nan 0.000 0.442 179 D N 2.368 122.710 120.400 -0.097 0.000 2.419 179 D HA 0.257 4.896 4.640 -0.002 0.000 0.236 179 D C -0.057 176.138 176.300 -0.174 0.000 1.165 179 D CA 0.310 54.247 54.000 -0.105 0.000 0.882 179 D CB 0.856 41.610 40.800 -0.077 0.000 1.201 179 D HN 0.501 nan 8.370 nan 0.000 0.443 180 L N 1.350 122.466 121.223 -0.179 0.000 2.401 180 L HA 0.333 4.672 4.340 -0.002 0.000 0.266 180 L C -0.649 176.117 176.870 -0.172 0.000 0.991 180 L CA -1.138 53.546 54.840 -0.259 0.000 0.818 180 L CB 2.104 43.947 42.059 -0.359 0.000 1.321 180 L HN 0.141 nan 8.230 nan 0.000 0.413 181 L N 4.080 125.193 121.223 -0.184 0.000 2.262 181 L HA 0.571 4.910 4.340 -0.002 0.000 0.288 181 L C -0.823 175.979 176.870 -0.115 0.000 1.035 181 L CA 0.268 55.045 54.840 -0.104 0.000 0.820 181 L CB 0.656 42.684 42.059 -0.051 0.000 1.204 181 L HN 0.349 nan 8.230 nan 0.000 0.424 182 I N 6.365 126.902 120.570 -0.055 0.000 2.433 182 I HA 0.504 4.673 4.170 -0.002 0.000 0.292 182 I C -0.644 175.505 176.117 0.053 0.000 1.001 182 I CA -0.470 60.818 61.300 -0.020 0.000 1.119 182 I CB 1.536 39.475 38.000 -0.101 0.000 1.289 182 I HN 0.530 nan 8.210 nan 0.000 0.438 183 L N 4.600 125.913 121.223 0.151 0.000 2.479 183 L HA 0.508 4.847 4.340 -0.002 0.000 0.255 183 L C -0.970 176.009 176.870 0.182 0.000 1.026 183 L CA -0.726 54.233 54.840 0.198 0.000 0.842 183 L CB 2.329 44.581 42.059 0.322 0.000 1.444 183 L HN 0.309 nan 8.230 nan 0.000 0.409 184 F N 1.090 121.145 119.950 0.174 0.000 2.484 184 F HA 0.108 4.634 4.527 -0.002 0.000 0.360 184 F C 1.529 177.399 175.800 0.116 0.000 1.101 184 F CA 0.256 58.343 58.000 0.146 0.000 1.251 184 F CB 0.971 40.029 39.000 0.097 0.000 1.132 184 F HN 0.510 nan 8.300 nan 0.000 0.570 185 K N 1.395 121.940 120.400 0.242 0.000 2.059 185 K HA -0.251 4.068 4.320 -0.002 0.000 0.212 185 K C 1.278 177.758 176.600 -0.201 0.000 1.050 185 K CA 2.236 58.492 56.287 -0.052 0.000 0.927 185 K CB -0.061 32.302 32.500 -0.228 0.000 0.714 185 K HN 0.639 nan 8.250 nan 0.000 0.447 186 D N 0.340 120.759 120.400 0.032 0.000 2.218 186 D HA -0.145 4.494 4.640 -0.002 0.000 0.204 186 D C 1.448 177.820 176.300 0.121 0.000 0.976 186 D CA 1.153 55.226 54.000 0.122 0.000 0.853 186 D CB -0.222 40.655 40.800 0.129 0.000 0.939 186 D HN 0.371 nan 8.370 nan 0.000 0.481 187 D N -0.964 119.519 120.400 0.139 0.000 2.194 187 D HA -0.173 4.466 4.640 -0.002 0.000 0.204 187 D C 1.896 178.265 176.300 0.116 0.000 0.964 187 D CA 0.489 54.574 54.000 0.141 0.000 0.846 187 D CB -0.060 40.865 40.800 0.208 0.000 0.962 187 D HN 0.177 nan 8.370 nan 0.000 0.490 188 Y N 0.057 120.320 120.300 -0.063 0.000 2.200 188 Y HA -0.128 4.421 4.550 -0.001 0.000 0.290 188 Y C 1.539 177.393 175.900 -0.075 0.000 1.137 188 Y CA 1.435 59.419 58.100 -0.192 0.000 1.163 188 Y CB -0.588 37.555 38.460 -0.528 0.000 0.988 188 Y HN -0.095 nan 8.280 nan 0.000 0.518 189 F N 0.531 120.332 119.950 -0.248 0.000 2.113 189 F HA -0.062 4.464 4.527 -0.002 0.000 0.297 189 F C 2.752 178.427 175.800 -0.207 0.000 1.103 189 F CA 0.910 58.718 58.000 -0.319 0.000 1.248 189 F CB -1.585 37.340 39.000 -0.125 0.000 0.999 189 F HN 0.173 nan 8.300 nan 0.000 0.475 190 A N 0.205 123.085 122.820 0.100 0.000 1.927 190 A HA -0.295 4.024 4.320 -0.002 0.000 0.220 190 A C 2.283 179.868 177.584 0.002 0.000 1.185 190 A CA 2.325 54.391 52.037 0.047 0.000 0.639 190 A CB -0.793 18.240 19.000 0.054 0.000 0.820 190 A HN 0.405 nan 8.150 nan 0.000 0.451 191 K N -0.455 119.931 120.400 -0.024 0.000 2.062 191 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 191 K C 1.404 177.964 176.600 -0.068 0.000 1.051 191 K CA 1.011 57.279 56.287 -0.032 0.000 0.941 191 K CB -0.068 32.424 32.500 -0.012 0.000 0.719 191 K HN 0.511 nan 8.250 nan 0.000 0.440 192 K N 0.000 120.310 120.400 -0.151 0.000 2.780 192 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 192 K CA 0.000 56.194 56.287 -0.154 0.000 0.838 192 K CB 0.000 32.306 32.500 -0.324 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543